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 1j2f_1_B DATA FIRST_RESID 189 DATA SEQUENCE ENPLKRLLVP GEEWEFEVTA FYRGRQVFQQ TISCPEGLRL VGSEVXXXTL DATA SEQUENCE PGWPVTLPDP GMSLTDRGVM SYVRHVLScL GGGLALWRAG QWLWAQRLGH DATA SEQUENCE cHTYWAVSEE LLPNSGHGPD GEVPKDKEGG VFDLGPFIVD LITFTEGSGR DATA SEQUENCE SPRYALWFCV GESWPQDQPW TKRLVMVKVV PTCLRALVEM ARVGGASSLE DATA SEQUENCE NTVDLHISNS HPLSLTSDQY KAYLQDLVEG MDFQ 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 189 E HA 0.000 nan 4.350 nan 0.000 0.291 189 E C 0.000 176.526 176.600 -0.123 0.000 1.382 189 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 189 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 190 N N 3.704 122.300 118.700 -0.173 0.000 2.402 190 N HA 0.161 4.901 4.740 0.001 0.000 0.252 190 N C -1.396 173.901 175.510 -0.356 0.000 1.118 190 N CA -2.026 50.772 53.050 -0.420 0.000 0.945 190 N CB 0.962 39.320 38.487 -0.215 0.000 1.147 190 N HN 0.411 nan 8.380 nan 0.000 0.495 191 P HA -0.131 nan 4.420 nan 0.000 0.219 191 P C 1.342 178.563 177.300 -0.131 0.000 1.146 191 P CA 0.955 63.922 63.100 -0.222 0.000 0.808 191 P CB 0.462 32.052 31.700 -0.184 0.000 0.779 192 L N -0.421 120.714 121.223 -0.146 0.000 2.156 192 L HA -0.040 4.300 4.340 0.001 0.000 0.208 192 L C 2.488 179.368 176.870 0.016 0.000 1.095 192 L CA 1.217 56.048 54.840 -0.015 0.000 0.770 192 L CB -0.886 41.203 42.059 0.051 0.000 0.914 192 L HN -0.055 nan 8.230 nan 0.000 0.439 193 K N 0.183 120.578 120.400 -0.009 0.000 2.442 193 K HA -0.170 4.150 4.320 0.001 0.000 0.198 193 K C 2.048 178.682 176.600 0.056 0.000 1.044 193 K CA 0.590 56.899 56.287 0.037 0.000 0.948 193 K CB -0.052 32.461 32.500 0.021 0.000 0.762 193 K HN 0.049 nan 8.250 nan 0.000 0.472 194 R N 0.985 121.506 120.500 0.034 0.000 2.189 194 R HA -0.012 4.329 4.340 0.001 0.000 0.223 194 R C 1.743 178.110 176.300 0.112 0.000 1.092 194 R CA 0.763 56.895 56.100 0.052 0.000 0.989 194 R CB -0.242 30.071 30.300 0.021 0.000 0.876 194 R HN 0.164 nan 8.270 nan 0.000 0.457 195 L N -0.455 120.850 121.223 0.137 0.000 2.191 195 L HA -0.146 4.194 4.340 0.001 0.000 0.212 195 L C 1.640 178.762 176.870 0.420 0.000 1.103 195 L CA 1.011 56.018 54.840 0.279 0.000 0.769 195 L CB -0.250 41.931 42.059 0.204 0.000 0.908 195 L HN 0.211 nan 8.230 nan 0.000 0.438 196 L N -1.191 120.178 121.223 0.244 0.000 2.477 196 L HA 0.075 4.415 4.340 0.001 0.000 0.220 196 L C 0.733 177.677 176.870 0.123 0.000 1.106 196 L CA -0.354 54.595 54.840 0.181 0.000 0.851 196 L CB 0.218 42.363 42.059 0.143 0.000 0.994 196 L HN -0.083 nan 8.230 nan 0.000 0.462 197 V N 2.997 122.981 119.914 0.117 0.000 2.557 197 V HA -0.035 4.086 4.120 0.001 0.000 0.301 197 V C -0.676 175.463 176.094 0.075 0.000 1.026 197 V CA -0.540 61.810 62.300 0.084 0.000 1.137 197 V CB 0.584 32.451 31.823 0.073 0.000 0.917 197 V HN 0.145 nan 8.190 nan 0.000 0.484 198 P HA -0.136 nan 4.420 nan 0.000 0.217 198 P C 1.285 178.612 177.300 0.045 0.000 1.148 198 P CA 1.706 64.835 63.100 0.047 0.000 0.828 198 P CB 0.232 31.958 31.700 0.043 0.000 0.783 199 G N -0.542 108.287 108.800 0.048 0.000 2.920 199 G HA2 -0.047 3.914 3.960 0.001 0.000 0.208 199 G HA3 -0.047 3.914 3.960 0.001 0.000 0.208 199 G C 0.580 175.514 174.900 0.056 0.000 1.159 199 G CA -0.034 45.093 45.100 0.045 0.000 0.784 199 G HN 0.180 nan 8.290 nan 0.000 0.535 200 E N 1.544 121.791 120.200 0.078 0.000 2.044 200 E HA 0.179 4.530 4.350 0.001 0.000 0.282 200 E C -0.385 176.302 176.600 0.146 0.000 1.031 200 E CA -0.079 56.388 56.400 0.111 0.000 0.824 200 E CB 1.026 30.817 29.700 0.151 0.000 1.076 200 E HN 0.444 nan 8.360 nan 0.000 0.395 201 E N 2.468 122.732 120.200 0.108 0.000 2.290 201 E HA 0.058 4.408 4.350 0.001 0.000 0.277 201 E C -0.538 176.156 176.600 0.157 0.000 1.035 201 E CA -0.280 56.179 56.400 0.099 0.000 0.873 201 E CB 0.687 30.414 29.700 0.045 0.000 1.029 201 E HN 0.220 nan 8.360 nan 0.000 0.419 202 W N 2.208 123.368 121.300 -0.233 0.000 2.316 202 W HA 0.156 4.817 4.660 0.000 0.000 0.321 202 W C 0.592 176.739 176.519 -0.620 0.000 1.203 202 W CA -0.673 56.411 57.345 -0.434 0.000 1.214 202 W CB 0.457 29.547 29.460 -0.617 0.000 1.169 202 W HN 0.470 nan 8.180 nan 0.000 0.561 203 E N 2.676 122.691 120.200 -0.309 0.000 2.259 203 E HA 0.302 4.652 4.350 0.001 0.000 0.281 203 E C -1.401 174.970 176.600 -0.383 0.000 1.027 203 E CA -0.293 55.933 56.400 -0.289 0.000 0.838 203 E CB 0.451 30.044 29.700 -0.178 0.000 1.066 203 E HN 0.248 nan 8.360 nan 0.000 0.401 204 F N 2.806 122.745 119.950 -0.018 0.000 2.467 204 F HA 0.230 4.758 4.527 0.001 0.000 0.336 204 F C 0.412 176.180 175.800 -0.053 0.000 1.123 204 F CA -0.868 57.123 58.000 -0.016 0.000 0.964 204 F CB 1.644 40.664 39.000 0.034 0.000 1.136 204 F HN 0.420 nan 8.300 nan 0.000 0.447 205 E N 3.675 123.951 120.200 0.127 0.000 2.115 205 E HA 0.416 4.766 4.350 0.001 0.000 0.282 205 E C -1.454 175.182 176.600 0.060 0.000 0.987 205 E CA -0.458 55.963 56.400 0.035 0.000 0.797 205 E CB 1.290 30.972 29.700 -0.030 0.000 1.086 205 E HN 0.412 nan 8.360 nan 0.000 0.397 206 V N 4.527 124.483 119.914 0.070 0.000 2.370 206 V HA 0.324 4.444 4.120 0.001 0.000 0.283 206 V C -0.172 175.981 176.094 0.099 0.000 1.023 206 V CA -0.484 61.877 62.300 0.103 0.000 0.857 206 V CB 1.642 33.572 31.823 0.180 0.000 0.985 206 V HN 0.693 nan 8.190 nan 0.000 0.443 207 T N 4.197 118.795 114.554 0.074 0.000 2.841 207 T HA 0.729 5.079 4.350 0.001 0.000 0.285 207 T C -0.125 174.616 174.700 0.067 0.000 0.991 207 T CA -0.345 61.767 62.100 0.020 0.000 0.966 207 T CB 1.712 70.569 68.868 -0.019 0.000 0.962 207 T HN 0.870 nan 8.240 nan 0.000 0.438 208 A N 2.983 125.785 122.820 -0.030 0.000 2.324 208 A HA 0.902 5.223 4.320 0.001 0.000 0.330 208 A C -1.206 176.221 177.584 -0.261 0.000 1.165 208 A CA -0.615 51.428 52.037 0.011 0.000 0.813 208 A CB 0.473 19.455 19.000 -0.031 0.000 1.197 208 A HN 0.699 nan 8.150 nan 0.000 0.484 209 F N 0.986 120.966 119.950 0.050 0.000 2.547 209 F HA 0.477 5.004 4.527 0.000 0.000 0.316 209 F C -1.089 174.823 175.800 0.188 0.000 1.121 209 F CA -0.510 57.525 58.000 0.059 0.000 0.911 209 F CB 1.750 40.852 39.000 0.171 0.000 1.179 209 F HN 0.431 nan 8.300 nan 0.000 0.443 210 Y N 2.279 122.741 120.300 0.271 0.000 2.417 210 Y HA 0.424 4.975 4.550 0.001 0.000 0.336 210 Y C 0.752 176.750 175.900 0.165 0.000 0.961 210 Y CA -1.904 56.313 58.100 0.196 0.000 1.215 210 Y CB 0.991 39.540 38.460 0.148 0.000 1.120 210 Y HN 0.659 nan 8.280 nan 0.000 0.499 211 R N 2.094 122.767 120.500 0.288 0.000 3.205 211 R HA -0.233 4.107 4.340 0.001 0.000 0.249 211 R C 1.046 177.429 176.300 0.138 0.000 0.937 211 R CA 0.902 57.090 56.100 0.147 0.000 0.641 211 R CB -1.352 29.013 30.300 0.108 0.000 1.114 211 R HN 1.208 nan 8.270 nan 0.000 0.451 212 G N 0.127 109.017 108.800 0.151 0.000 2.257 212 G HA2 -0.426 3.534 3.960 0.001 0.000 0.267 212 G HA3 -0.426 3.534 3.960 0.001 0.000 0.267 212 G C 0.156 175.239 174.900 0.305 0.000 0.984 212 G CA 0.717 45.894 45.100 0.128 0.000 0.626 212 G HN 0.582 nan 8.290 nan 0.000 0.540 213 R N 1.092 121.771 120.500 0.299 0.000 2.221 213 R HA 0.458 4.798 4.340 0.001 0.000 0.327 213 R C 0.508 176.916 176.300 0.180 0.000 1.033 213 R CA -0.437 55.808 56.100 0.242 0.000 0.887 213 R CB 0.384 30.779 30.300 0.158 0.000 1.057 213 R HN 0.418 nan 8.270 nan 0.000 0.455 214 Q N 3.375 123.206 119.800 0.053 0.000 2.289 214 Q HA 0.083 4.423 4.340 0.001 0.000 0.273 214 Q C 0.315 176.155 176.000 -0.266 0.000 1.029 214 Q CA -0.047 55.496 55.803 -0.434 0.000 0.896 214 Q CB 0.955 29.417 28.738 -0.460 0.000 1.182 214 Q HN 0.667 nan 8.270 nan 0.000 0.385 215 V N 1.856 121.567 119.914 -0.338 0.000 3.398 215 V HA 0.495 4.615 4.120 0.001 0.000 0.298 215 V C -0.439 175.614 176.094 -0.070 0.000 1.496 215 V CA -0.386 61.787 62.300 -0.212 0.000 1.044 215 V CB 0.011 31.619 31.823 -0.360 0.000 0.880 215 V HN 0.626 nan 8.190 nan 0.000 0.443 216 F N 0.791 120.551 119.950 -0.316 0.000 2.708 216 F HA 0.682 5.210 4.527 0.001 0.000 0.309 216 F C -1.447 174.228 175.800 -0.208 0.000 1.120 216 F CA -0.355 57.519 58.000 -0.210 0.000 0.978 216 F CB 1.624 40.522 39.000 -0.170 0.000 1.283 216 F HN 0.156 nan 8.300 nan 0.000 0.439 217 Q N 4.512 123.823 119.800 -0.815 0.000 2.403 217 Q HA 0.466 4.806 4.340 0.001 0.000 0.267 217 Q C -2.292 173.283 176.000 -0.709 0.000 0.991 217 Q CA -0.591 54.908 55.803 -0.507 0.000 0.906 217 Q CB 2.301 30.863 28.738 -0.293 0.000 1.422 217 Q HN 0.833 nan 8.270 nan 0.000 0.400 218 Q N 1.635 121.218 119.800 -0.363 0.000 2.295 218 Q HA 0.417 4.757 4.340 0.001 0.000 0.268 218 Q C -1.682 174.277 176.000 -0.069 0.000 1.010 218 Q CA -0.410 55.253 55.803 -0.232 0.000 0.856 218 Q CB 2.622 31.289 28.738 -0.118 0.000 1.349 218 Q HN 0.665 nan 8.270 nan 0.000 0.412 219 T N 4.039 118.540 114.554 -0.087 0.000 2.744 219 T HA 0.606 4.956 4.350 0.001 0.000 0.291 219 T C -0.463 174.179 174.700 -0.098 0.000 0.957 219 T CA -0.094 61.963 62.100 -0.072 0.000 1.002 219 T CB 0.211 69.019 68.868 -0.100 0.000 0.919 219 T HN 0.378 nan 8.240 nan 0.000 0.468 220 I N 1.764 122.291 120.570 -0.072 0.000 2.730 220 I HA 0.522 4.692 4.170 0.001 0.000 0.298 220 I C -0.145 175.893 176.117 -0.132 0.000 1.089 220 I CA -0.656 60.525 61.300 -0.198 0.000 1.041 220 I CB 2.384 40.238 38.000 -0.243 0.000 1.235 220 I HN 0.468 nan 8.210 nan 0.000 0.423 221 S N 4.064 119.608 115.700 -0.260 0.000 2.647 221 S HA 0.692 5.162 4.470 0.001 0.000 0.300 221 S C -1.467 173.036 174.600 -0.162 0.000 1.129 221 S CA -0.405 57.704 58.200 -0.151 0.000 1.029 221 S CB 1.161 64.272 63.200 -0.147 0.000 1.007 221 S HN 0.741 nan 8.310 nan 0.000 0.484 222 C N 7.378 126.684 119.300 0.010 0.000 3.006 222 C HA 0.658 5.118 4.460 0.001 0.000 0.359 222 C C -1.922 173.154 174.990 0.143 0.000 1.103 222 C CA -1.612 57.462 59.018 0.093 0.000 1.286 222 C CB 1.570 29.442 27.740 0.219 0.000 1.694 222 C HN 0.722 nan 8.230 nan 0.000 0.511 223 P HA -0.000 nan 4.420 nan 0.000 0.226 223 P C 0.442 177.804 177.300 0.104 0.000 1.153 223 P CA 1.473 64.633 63.100 0.099 0.000 0.777 223 P CB 0.339 32.080 31.700 0.069 0.000 0.794 224 E N -0.485 119.786 120.200 0.118 0.000 2.501 224 E HA 0.348 4.698 4.350 0.001 0.000 0.200 224 E C 1.139 177.832 176.600 0.155 0.000 1.016 224 E CA 0.283 56.721 56.400 0.063 0.000 0.921 224 E CB -0.014 29.689 29.700 0.006 0.000 1.034 224 E HN 0.206 nan 8.360 nan 0.000 0.468 225 G N 0.484 109.446 108.800 0.270 0.000 2.562 225 G HA2 -0.225 3.736 3.960 0.001 0.000 0.250 225 G HA3 -0.225 3.736 3.960 0.001 0.000 0.250 225 G C -0.437 174.626 174.900 0.273 0.000 1.269 225 G CA -0.125 45.186 45.100 0.352 0.000 0.919 225 G HN 0.348 nan 8.290 nan 0.000 0.574 226 L N -2.823 118.505 121.223 0.175 0.000 2.257 226 L HA 1.041 5.381 4.340 0.001 0.000 0.257 226 L C 0.010 176.932 176.870 0.088 0.000 1.033 226 L CA -1.208 53.727 54.840 0.159 0.000 0.835 226 L CB 2.174 44.298 42.059 0.108 0.000 1.398 226 L HN 0.983 nan 8.230 nan 0.000 0.429 227 R N 0.803 121.349 120.500 0.076 0.000 2.531 227 R HA 0.592 4.932 4.340 0.001 0.000 0.293 227 R C -1.779 174.515 176.300 -0.011 0.000 1.124 227 R CA -0.458 55.648 56.100 0.011 0.000 0.945 227 R CB 1.172 31.475 30.300 0.005 0.000 1.195 227 R HN 0.797 nan 8.270 nan 0.000 0.433 228 L N 5.697 126.887 121.223 -0.056 0.000 2.369 228 L HA 0.331 4.671 4.340 0.001 0.000 0.279 228 L C 0.258 177.096 176.870 -0.054 0.000 1.108 228 L CA -0.431 54.375 54.840 -0.056 0.000 0.852 228 L CB 0.714 42.727 42.059 -0.076 0.000 1.169 228 L HN 0.368 nan 8.230 nan 0.000 0.452 229 V N -0.175 119.706 119.914 -0.055 0.000 3.074 229 V HA 0.784 4.904 4.120 0.001 0.000 0.314 229 V C 0.538 176.601 176.094 -0.052 0.000 1.117 229 V CA -0.394 61.875 62.300 -0.052 0.000 1.014 229 V CB 1.720 33.511 31.823 -0.054 0.000 1.057 229 V HN 0.657 nan 8.190 nan 0.000 0.438 230 G N 0.631 109.409 108.800 -0.037 0.000 3.277 230 G HA2 0.538 4.498 3.960 0.001 0.000 0.243 230 G HA3 0.538 4.498 3.960 0.001 0.000 0.243 230 G C 0.270 175.153 174.900 -0.030 0.000 1.107 230 G CA 0.567 45.650 45.100 -0.028 0.000 0.771 230 G HN 1.606 nan 8.290 nan 0.000 0.544 231 S N -1.359 114.319 115.700 -0.036 0.000 2.558 231 S HA 0.281 4.751 4.470 0.001 0.000 0.277 231 S C -0.609 173.968 174.600 -0.039 0.000 1.143 231 S CA -0.771 57.410 58.200 -0.032 0.000 0.865 231 S CB 1.452 64.636 63.200 -0.026 0.000 1.102 231 S HN 0.046 nan 8.310 nan 0.000 0.454 232 E N 1.396 121.575 120.200 -0.035 0.000 2.303 232 E HA 0.230 4.580 4.350 0.001 0.000 0.211 232 E C 0.300 176.874 176.600 -0.043 0.000 1.223 232 E CA -0.203 56.171 56.400 -0.043 0.000 1.344 232 E CB 0.070 29.749 29.700 -0.035 0.000 1.299 232 E HN 0.454 nan 8.360 nan 0.000 0.441 238 L N 3.208 124.384 121.223 -0.079 0.000 2.334 238 L HA 0.676 5.016 4.340 0.001 0.000 0.275 238 L C -1.958 174.856 176.870 -0.092 0.000 1.036 238 L CA -2.148 52.639 54.840 -0.088 0.000 0.807 238 L CB 1.222 43.230 42.059 -0.085 0.000 1.231 238 L HN 0.582 nan 8.230 nan 0.000 0.438 239 P HA 0.339 nan 4.420 nan 0.000 0.272 239 P C -0.194 177.063 177.300 -0.072 0.000 1.240 239 P CA 0.032 63.072 63.100 -0.100 0.000 0.791 239 P CB 0.973 32.584 31.700 -0.148 0.000 0.978 240 G N -0.254 108.538 108.800 -0.014 0.000 2.788 240 G HA2 -0.126 3.834 3.960 0.001 0.000 0.686 240 G HA3 -0.126 3.834 3.960 0.001 0.000 0.686 240 G C -1.034 173.937 174.900 0.117 0.000 1.147 240 G CA -0.797 44.345 45.100 0.070 0.000 0.755 240 G HN 0.620 nan 8.290 nan 0.000 0.634 241 W N 4.587 125.904 121.300 0.028 0.000 2.368 241 W HA 0.424 5.085 4.660 0.001 0.000 0.316 241 W C -1.846 174.688 176.519 0.025 0.000 1.375 241 W CA -1.382 55.984 57.345 0.035 0.000 1.261 241 W CB 1.003 30.503 29.460 0.066 0.000 1.298 241 W HN 0.547 nan 8.180 nan 0.000 0.539 242 P HA 0.085 nan 4.420 nan 0.000 0.282 242 P C -0.902 176.435 177.300 0.062 0.000 1.262 242 P CA 0.032 63.092 63.100 -0.067 0.000 0.773 242 P CB 1.665 33.265 31.700 -0.167 0.000 0.879 243 V N 4.466 124.443 119.914 0.104 0.000 2.304 243 V HA 0.161 4.281 4.120 0.001 0.000 0.278 243 V C 0.498 176.557 176.094 -0.059 0.000 1.018 243 V CA -0.272 62.105 62.300 0.129 0.000 0.814 243 V CB 1.043 32.973 31.823 0.178 0.000 1.021 243 V HN 0.495 nan 8.190 nan 0.000 0.440 244 T N 6.650 121.148 114.554 -0.093 0.000 2.779 244 T HA 0.422 4.772 4.350 0.001 0.000 0.296 244 T C 0.155 174.604 174.700 -0.418 0.000 0.938 244 T CA -0.095 61.901 62.100 -0.173 0.000 1.119 244 T CB 0.341 69.162 68.868 -0.080 0.000 0.891 244 T HN 0.321 nan 8.240 nan 0.000 0.526 245 L N 6.538 127.574 121.223 -0.312 0.000 2.380 245 L HA 0.306 4.647 4.340 0.001 0.000 0.273 245 L C -1.414 175.374 176.870 -0.138 0.000 1.138 245 L CA -2.057 52.585 54.840 -0.329 0.000 0.832 245 L CB 0.273 42.294 42.059 -0.062 0.000 1.124 245 L HN 0.397 nan 8.230 nan 0.000 0.454 246 P HA -0.059 nan 4.420 nan 0.000 0.269 246 P C -0.894 176.526 177.300 0.200 0.000 1.215 246 P CA -0.243 62.903 63.100 0.076 0.000 0.780 246 P CB 0.798 32.561 31.700 0.105 0.000 0.898 247 D N 2.981 123.462 120.400 0.135 0.000 2.351 247 D HA 0.143 4.783 4.640 0.001 0.000 0.251 247 D C -1.898 174.499 176.300 0.161 0.000 1.137 247 D CA -1.684 52.383 54.000 0.111 0.000 0.879 247 D CB 0.695 41.531 40.800 0.060 0.000 1.181 247 D HN 0.211 nan 8.370 nan 0.000 0.448 248 P HA 0.131 nan 4.420 nan 0.000 0.271 248 P C 0.737 178.098 177.300 0.103 0.000 1.244 248 P CA 0.372 63.556 63.100 0.141 0.000 0.793 248 P CB 0.769 32.465 31.700 -0.006 0.000 0.984 249 G N 0.166 109.030 108.800 0.107 0.000 2.279 249 G HA2 -0.285 3.675 3.960 0.001 0.000 0.223 249 G HA3 -0.285 3.675 3.960 0.001 0.000 0.223 249 G C 0.920 175.866 174.900 0.077 0.000 1.015 249 G CA 0.378 45.524 45.100 0.076 0.000 0.621 249 G HN 0.469 nan 8.290 nan 0.000 0.506 250 M N 0.553 120.208 119.600 0.092 0.000 2.561 250 M HA 0.360 4.840 4.480 0.001 0.000 0.238 250 M C 1.922 178.271 176.300 0.081 0.000 1.131 250 M CA 1.512 56.859 55.300 0.079 0.000 1.046 250 M CB 0.582 33.231 32.600 0.082 0.000 1.532 250 M HN 0.346 nan 8.290 nan 0.000 0.497 251 S N -0.687 115.075 115.700 0.104 0.000 2.560 251 S HA 0.359 4.829 4.470 0.001 0.000 0.281 251 S C 0.066 174.732 174.600 0.110 0.000 1.075 251 S CA -0.439 57.820 58.200 0.099 0.000 1.295 251 S CB 0.612 63.875 63.200 0.105 0.000 1.156 251 S HN 0.228 nan 8.310 nan 0.000 0.627 252 L N 1.495 122.791 121.223 0.122 0.000 2.319 252 L HA 0.600 4.941 4.340 0.001 0.000 0.267 252 L C 0.874 177.790 176.870 0.077 0.000 1.011 252 L CA -0.302 54.603 54.840 0.109 0.000 0.818 252 L CB 2.089 44.228 42.059 0.133 0.000 1.316 252 L HN 0.259 nan 8.230 nan 0.000 0.432 253 T N -4.865 109.727 114.554 0.064 0.000 3.087 253 T HA 0.161 4.511 4.350 0.001 0.000 0.283 253 T C -0.105 174.621 174.700 0.044 0.000 0.956 253 T CA -0.401 61.729 62.100 0.049 0.000 0.894 253 T CB -0.090 68.803 68.868 0.042 0.000 1.160 253 T HN 0.427 nan 8.240 nan 0.000 0.532 254 D N 2.604 123.033 120.400 0.049 0.000 2.352 254 D HA 0.342 4.982 4.640 0.001 0.000 0.245 254 D C 1.283 177.609 176.300 0.043 0.000 1.224 254 D CA -0.572 53.453 54.000 0.042 0.000 0.879 254 D CB 0.974 41.799 40.800 0.042 0.000 1.057 254 D HN -0.123 nan 8.370 nan 0.000 0.491 255 R N 2.549 123.072 120.500 0.037 0.000 2.103 255 R HA -0.134 4.207 4.340 0.001 0.000 0.242 255 R C 2.088 178.417 176.300 0.048 0.000 1.142 255 R CA 1.324 57.447 56.100 0.039 0.000 0.960 255 R CB -0.891 29.429 30.300 0.033 0.000 0.858 255 R HN 0.584 nan 8.270 nan 0.000 0.439 256 G N 0.232 109.058 108.800 0.043 0.000 2.433 256 G HA2 -0.198 3.762 3.960 0.001 0.000 0.216 256 G HA3 -0.198 3.762 3.960 0.001 0.000 0.216 256 G C 1.607 176.548 174.900 0.068 0.000 1.186 256 G CA 0.857 45.986 45.100 0.048 0.000 0.779 256 G HN 0.191 nan 8.290 nan 0.000 0.543 257 V N 1.068 121.016 119.914 0.056 0.000 2.343 257 V HA -0.212 3.908 4.120 0.001 0.000 0.247 257 V C 2.917 179.065 176.094 0.090 0.000 1.051 257 V CA 2.094 64.437 62.300 0.071 0.000 1.036 257 V CB -0.454 31.402 31.823 0.056 0.000 0.654 257 V HN 0.362 nan 8.190 nan 0.000 0.451 258 M N -0.249 119.388 119.600 0.062 0.000 2.108 258 M HA -0.209 4.271 4.480 0.001 0.000 0.261 258 M C 2.497 178.831 176.300 0.057 0.000 1.066 258 M CA 2.223 57.546 55.300 0.038 0.000 1.107 258 M CB -0.523 32.102 32.600 0.041 0.000 1.356 258 M HN 0.433 nan 8.290 nan 0.000 0.406 259 S N -0.440 115.322 115.700 0.103 0.000 2.355 259 S HA -0.192 4.278 4.470 0.001 0.000 0.222 259 S C 1.860 176.620 174.600 0.267 0.000 1.031 259 S CA 1.154 59.450 58.200 0.161 0.000 0.993 259 S CB -0.386 62.912 63.200 0.163 0.000 0.859 259 S HN 0.535 nan 8.310 nan 0.000 0.453 260 Y N 2.097 122.446 120.300 0.081 0.000 2.097 260 Y HA -0.128 4.422 4.550 0.001 0.000 0.282 260 Y C 2.258 178.197 175.900 0.066 0.000 1.152 260 Y CA 1.968 60.096 58.100 0.047 0.000 1.136 260 Y CB -0.722 37.733 38.460 -0.008 0.000 0.975 260 Y HN 0.124 nan 8.280 nan 0.000 0.498 261 V N 0.998 120.950 119.914 0.064 0.000 2.392 261 V HA -0.337 3.784 4.120 0.001 0.000 0.249 261 V C 2.379 178.388 176.094 -0.142 0.000 1.059 261 V CA 2.312 64.526 62.300 -0.143 0.000 1.051 261 V CB -0.622 30.974 31.823 -0.379 0.000 0.658 261 V HN 0.383 nan 8.190 nan 0.000 0.455 262 R N -1.034 119.427 120.500 -0.065 0.000 2.120 262 R HA -0.149 4.191 4.340 0.001 0.000 0.234 262 R C 2.242 178.482 176.300 -0.100 0.000 1.123 262 R CA 1.544 57.599 56.100 -0.074 0.000 0.975 262 R CB -0.405 29.858 30.300 -0.063 0.000 0.866 262 R HN 0.596 nan 8.270 nan 0.000 0.446 263 H N -0.291 118.687 119.070 -0.153 0.000 2.353 263 H HA -0.073 4.483 4.556 0.001 0.000 0.300 263 H C 2.091 177.321 175.328 -0.163 0.000 1.090 263 H CA 1.580 57.534 56.048 -0.157 0.000 1.327 263 H CB -0.053 29.582 29.762 -0.211 0.000 1.383 263 H HN -0.092 nan 8.280 nan 0.000 0.508 264 V N 0.645 120.491 119.914 -0.114 0.000 2.295 264 V HA -0.235 3.885 4.120 0.001 0.000 0.246 264 V C 2.348 178.423 176.094 -0.032 0.000 1.049 264 V CA 1.652 63.897 62.300 -0.091 0.000 1.024 264 V CB -0.559 31.194 31.823 -0.117 0.000 0.648 264 V HN 0.382 nan 8.190 nan 0.000 0.447 265 L N -0.236 120.959 121.223 -0.046 0.000 2.265 265 L HA -0.156 4.184 4.340 0.001 0.000 0.215 265 L C 2.584 179.440 176.870 -0.024 0.000 1.117 265 L CA 1.627 56.450 54.840 -0.027 0.000 0.782 265 L CB -0.589 41.449 42.059 -0.034 0.000 0.914 265 L HN 0.365 nan 8.230 nan 0.000 0.441 266 S N -0.372 115.307 115.700 -0.035 0.000 2.395 266 S HA -0.137 4.333 4.470 0.001 0.000 0.225 266 S C 2.115 176.729 174.600 0.023 0.000 1.027 266 S CA 1.094 59.278 58.200 -0.028 0.000 0.965 266 S CB -0.111 63.042 63.200 -0.078 0.000 0.812 266 S HN 0.683 nan 8.310 nan 0.000 0.482 267 c N 0.722 119.349 118.600 0.044 0.000 2.514 267 c HA 0.374 4.944 4.570 0.001 0.000 0.271 267 c C 2.287 176.428 174.090 0.086 0.000 1.399 267 c CA -0.405 55.990 56.329 0.110 0.000 1.765 267 c CB -1.801 40.777 42.510 0.114 0.000 1.893 267 c HN 0.493 nan 8.230 nan 0.000 0.531 268 L N 1.842 123.082 121.223 0.029 0.000 2.081 268 L HA 0.052 4.393 4.340 0.001 0.000 0.212 268 L C 2.546 179.386 176.870 -0.050 0.000 1.080 268 L CA 1.650 56.483 54.840 -0.012 0.000 0.754 268 L CB -1.348 40.704 42.059 -0.012 0.000 0.893 268 L HN 0.677 nan 8.230 nan 0.000 0.433 269 G N -0.136 108.654 108.800 -0.016 0.000 2.685 269 G HA2 -0.442 3.518 3.960 0.001 0.000 0.329 269 G HA3 -0.442 3.518 3.960 0.001 0.000 0.329 269 G C 1.022 175.879 174.900 -0.072 0.000 1.271 269 G CA 0.495 45.572 45.100 -0.037 0.000 1.003 269 G HN 0.444 nan 8.290 nan 0.000 0.549 270 G N 0.144 108.878 108.800 -0.110 0.000 2.475 270 G HA2 0.385 4.346 3.960 0.001 0.000 0.220 270 G HA3 0.385 4.346 3.960 0.001 0.000 0.220 270 G C 1.688 176.539 174.900 -0.082 0.000 1.125 270 G CA 1.934 46.978 45.100 -0.093 0.000 0.755 270 G HN 2.690 nan 8.290 nan 0.000 0.565 271 G N -1.458 107.288 108.800 -0.090 0.000 2.592 271 G HA2 0.049 4.009 3.960 0.001 0.000 0.684 271 G HA3 0.049 4.009 3.960 0.001 0.000 0.684 271 G C -0.864 173.988 174.900 -0.080 0.000 1.291 271 G CA -0.315 44.740 45.100 -0.075 0.000 0.891 271 G HN 0.728 nan 8.290 nan 0.000 0.544 272 L N 1.369 122.534 121.223 -0.097 0.000 2.261 272 L HA 0.712 5.053 4.340 0.001 0.000 0.289 272 L C 0.870 177.651 176.870 -0.149 0.000 1.059 272 L CA 0.322 55.071 54.840 -0.153 0.000 0.816 272 L CB 0.153 42.061 42.059 -0.252 0.000 1.191 272 L HN 1.557 nan 8.230 nan 0.000 0.431 273 A N 5.850 128.638 122.820 -0.052 0.000 2.310 273 A HA 0.645 4.965 4.320 0.001 0.000 0.299 273 A C -0.955 176.670 177.584 0.068 0.000 1.147 273 A CA -0.525 51.559 52.037 0.078 0.000 0.818 273 A CB 1.151 20.290 19.000 0.232 0.000 1.096 273 A HN 0.711 nan 8.150 nan 0.000 0.495 274 L N 2.595 123.875 121.223 0.096 0.000 2.470 274 L HA 0.848 5.189 4.340 0.001 0.000 0.268 274 L C -1.263 175.692 176.870 0.143 0.000 0.964 274 L CA -0.063 54.737 54.840 -0.065 0.000 0.839 274 L CB 1.441 43.324 42.059 -0.292 0.000 1.276 274 L HN 0.978 nan 8.230 nan 0.000 0.403 275 W N 3.297 124.595 121.300 -0.002 0.000 3.025 275 W HA 0.717 5.377 4.660 0.000 0.000 0.343 275 W C -1.618 175.009 176.519 0.179 0.000 1.246 275 W CA -1.075 56.322 57.345 0.088 0.000 1.178 275 W CB 0.849 30.357 29.460 0.081 0.000 1.463 275 W HN 0.726 nan 8.180 nan 0.000 0.578 276 R N 1.629 122.339 120.500 0.349 0.000 2.604 276 R HA 0.819 5.159 4.340 0.001 0.000 0.287 276 R C -1.312 175.188 176.300 0.333 0.000 0.970 276 R CA -0.602 55.582 56.100 0.140 0.000 0.946 276 R CB 1.643 31.788 30.300 -0.258 0.000 1.127 276 R HN 0.929 nan 8.270 nan 0.000 0.473 277 A N 3.024 126.066 122.820 0.371 0.000 2.530 277 A HA 0.567 4.888 4.320 0.001 0.000 0.279 277 A C 0.170 177.966 177.584 0.354 0.000 1.109 277 A CA 0.032 52.304 52.037 0.392 0.000 0.763 277 A CB 0.871 20.144 19.000 0.455 0.000 1.257 277 A HN 1.128 nan 8.150 nan 0.000 0.424 278 G N 2.255 111.164 108.800 0.182 0.000 2.531 278 G HA2 -0.304 3.656 3.960 0.001 0.000 0.274 278 G HA3 -0.304 3.656 3.960 0.001 0.000 0.274 278 G C 0.854 175.817 174.900 0.105 0.000 1.159 278 G CA 0.826 46.025 45.100 0.164 0.000 0.969 278 G HN 1.799 nan 8.290 nan 0.000 0.554 279 Q N -0.544 119.341 119.800 0.141 0.000 2.320 279 Q HA 0.336 4.676 4.340 0.001 0.000 0.201 279 Q C 0.084 176.000 176.000 -0.140 0.000 0.910 279 Q CA -0.085 55.721 55.803 0.005 0.000 0.946 279 Q CB 0.336 29.034 28.738 -0.066 0.000 1.062 279 Q HN 0.522 nan 8.270 nan 0.000 0.503 280 W N 0.697 121.913 121.300 -0.141 0.000 2.627 280 W HA 0.512 5.172 4.660 0.001 0.000 0.339 280 W C -0.867 175.366 176.519 -0.477 0.000 1.058 280 W CA -0.872 56.237 57.345 -0.393 0.000 1.223 280 W CB 1.366 30.359 29.460 -0.778 0.000 1.389 280 W HN -0.054 nan 8.180 nan 0.000 0.541 281 L N 2.297 123.367 121.223 -0.254 0.000 2.307 281 L HA 0.490 4.830 4.340 0.001 0.000 0.284 281 L C -1.094 175.440 176.870 -0.560 0.000 1.023 281 L CA -1.214 53.467 54.840 -0.265 0.000 0.810 281 L CB 0.330 42.343 42.059 -0.077 0.000 1.231 281 L HN 0.406 nan 8.230 nan 0.000 0.423 282 W N 2.921 123.869 121.300 -0.588 0.000 2.689 282 W HA 0.817 5.477 4.660 0.000 0.000 0.340 282 W C -0.309 175.609 176.519 -1.002 0.000 1.060 282 W CA -0.664 56.156 57.345 -0.875 0.000 1.218 282 W CB 1.809 30.478 29.460 -1.318 0.000 1.410 282 W HN 0.638 nan 8.180 nan 0.000 0.528 283 A N 2.001 124.559 122.820 -0.436 0.000 2.435 283 A HA 0.831 5.151 4.320 0.001 0.000 0.304 283 A C -1.470 176.041 177.584 -0.123 0.000 1.064 283 A CA -0.794 51.067 52.037 -0.294 0.000 0.727 283 A CB 2.151 21.056 19.000 -0.158 0.000 1.284 283 A HN 0.643 nan 8.150 nan 0.000 0.415 284 Q N 0.879 120.692 119.800 0.021 0.000 2.284 284 Q HA 0.351 4.692 4.340 0.001 0.000 0.269 284 Q C -1.150 174.873 176.000 0.039 0.000 1.026 284 Q CA -0.686 55.174 55.803 0.096 0.000 0.831 284 Q CB 1.742 30.634 28.738 0.256 0.000 1.322 284 Q HN 0.747 nan 8.270 nan 0.000 0.419 285 R N 5.376 125.879 120.500 0.005 0.000 2.248 285 R HA 0.193 4.533 4.340 0.001 0.000 0.337 285 R C 0.089 176.352 176.300 -0.061 0.000 1.106 285 R CA 0.114 56.191 56.100 -0.038 0.000 0.959 285 R CB 0.065 30.339 30.300 -0.044 0.000 1.075 285 R HN 0.835 nan 8.270 nan 0.000 0.480 286 L N 2.692 123.870 121.223 -0.076 0.000 2.270 286 L HA 0.112 4.453 4.340 0.001 0.000 0.210 286 L C 1.638 178.384 176.870 -0.207 0.000 1.104 286 L CA 0.800 55.576 54.840 -0.106 0.000 0.804 286 L CB -0.225 41.783 42.059 -0.084 0.000 0.937 286 L HN 0.607 nan 8.230 nan 0.000 0.450 287 G N -1.456 107.196 108.800 -0.246 0.000 2.666 287 G HA2 0.082 4.043 3.960 0.001 0.000 0.207 287 G HA3 0.082 4.043 3.960 0.001 0.000 0.207 287 G C 0.440 174.992 174.900 -0.580 0.000 1.481 287 G CA -0.292 44.532 45.100 -0.459 0.000 1.071 287 G HN 0.195 nan 8.290 nan 0.000 0.572 288 H N -1.583 117.456 119.070 -0.051 0.000 2.652 288 H HA 0.202 4.759 4.556 0.001 0.000 0.274 288 H C 0.276 175.538 175.328 -0.110 0.000 1.021 288 H CA -0.472 55.532 56.048 -0.073 0.000 1.187 288 H CB -0.221 29.524 29.762 -0.028 0.000 1.505 288 H HN 0.099 nan 8.280 nan 0.000 0.530 289 c N 3.249 121.836 118.600 -0.022 0.000 2.514 289 c HA 0.138 4.708 4.570 0.001 0.000 0.392 289 c C 0.997 175.047 174.090 -0.066 0.000 1.294 289 c CA -0.590 55.741 56.329 0.004 0.000 1.957 289 c CB -0.209 42.332 42.510 0.052 0.000 2.541 289 c HN 0.439 nan 8.230 nan 0.000 0.569 290 H N 2.097 121.222 119.070 0.092 0.000 2.899 290 H HA 0.222 4.778 4.556 0.001 0.000 0.303 290 H C 0.118 175.429 175.328 -0.028 0.000 1.042 290 H CA 0.698 56.750 56.048 0.008 0.000 1.479 290 H CB 0.712 30.549 29.762 0.123 0.000 1.493 290 H HN 0.632 nan 8.280 nan 0.000 0.534 291 T N 5.028 119.510 114.554 -0.120 0.000 2.848 291 T HA 0.364 4.714 4.350 0.001 0.000 0.285 291 T C -0.671 173.929 174.700 -0.168 0.000 0.995 291 T CA -0.620 61.490 62.100 0.017 0.000 0.970 291 T CB 0.715 69.664 68.868 0.135 0.000 0.976 291 T HN 0.311 nan 8.240 nan 0.000 0.441 292 Y N 2.042 122.607 120.300 0.441 0.000 2.509 292 Y HA 0.734 5.285 4.550 0.001 0.000 0.341 292 Y C -0.023 176.177 175.900 0.499 0.000 1.038 292 Y CA -1.150 57.176 58.100 0.378 0.000 1.089 292 Y CB 1.412 40.012 38.460 0.233 0.000 1.241 292 Y HN 0.670 nan 8.280 nan 0.000 0.468 293 W N 0.349 121.817 121.300 0.280 0.000 2.992 293 W HA 0.943 5.603 4.660 0.001 0.000 0.342 293 W C -1.819 174.721 176.519 0.036 0.000 1.176 293 W CA -1.858 55.537 57.345 0.084 0.000 1.118 293 W CB 1.343 30.741 29.460 -0.103 0.000 1.457 293 W HN 0.790 nan 8.180 nan 0.000 0.573 294 A N 1.030 123.958 122.820 0.180 0.000 2.582 294 A HA 0.525 4.845 4.320 0.001 0.000 0.297 294 A C -1.972 175.798 177.584 0.310 0.000 1.059 294 A CA -0.680 51.368 52.037 0.018 0.000 0.705 294 A CB 1.170 20.198 19.000 0.047 0.000 1.279 294 A HN 0.532 nan 8.150 nan 0.000 0.404 295 V N 1.811 121.897 119.914 0.286 0.000 2.406 295 V HA 0.710 4.830 4.120 0.001 0.000 0.272 295 V C 0.617 176.850 176.094 0.232 0.000 1.043 295 V CA 0.519 63.011 62.300 0.321 0.000 0.915 295 V CB 0.887 32.930 31.823 0.366 0.000 0.988 295 V HN 1.120 nan 8.190 nan 0.000 0.466 296 S N 3.352 119.212 115.700 0.267 0.000 2.973 296 S HA 0.592 5.062 4.470 0.001 0.000 0.317 296 S C -0.657 174.019 174.600 0.125 0.000 1.196 296 S CA -0.658 57.644 58.200 0.171 0.000 0.894 296 S CB 1.559 64.825 63.200 0.110 0.000 1.292 296 S HN 0.727 nan 8.310 nan 0.000 0.614 297 E N 1.062 121.304 120.200 0.070 0.000 2.405 297 E HA 0.299 4.649 4.350 0.001 0.000 0.253 297 E C 0.871 177.578 176.600 0.178 0.000 1.257 297 E CA -0.147 56.265 56.400 0.019 0.000 0.960 297 E CB 0.267 29.959 29.700 -0.013 0.000 1.077 297 E HN 0.527 nan 8.360 nan 0.000 0.512 298 E N 0.049 120.311 120.200 0.104 0.000 2.204 298 E HA -0.079 4.271 4.350 0.001 0.000 0.194 298 E C 0.239 177.060 176.600 0.368 0.000 0.989 298 E CA 0.467 57.001 56.400 0.222 0.000 0.824 298 E CB -0.078 29.708 29.700 0.143 0.000 0.756 298 E HN 0.360 nan 8.360 nan 0.000 0.477 299 L N 1.732 123.054 121.223 0.165 0.000 2.426 299 L HA 0.122 4.463 4.340 0.001 0.000 0.271 299 L C 0.651 177.362 176.870 -0.264 0.000 1.169 299 L CA -0.447 54.401 54.840 0.014 0.000 0.836 299 L CB 0.459 42.480 42.059 -0.063 0.000 1.112 299 L HN 0.075 nan 8.230 nan 0.000 0.465 300 L N 6.146 127.052 121.223 -0.529 0.000 2.584 300 L HA 0.105 4.445 4.340 0.001 0.000 0.272 300 L C -1.613 174.718 176.870 -0.898 0.000 1.195 300 L CA -1.145 52.955 54.840 -1.234 0.000 0.920 300 L CB 0.496 42.001 42.059 -0.923 0.000 1.173 300 L HN 0.437 nan 8.230 nan 0.000 0.489 301 P HA 0.105 nan 4.420 nan 0.000 0.272 301 P C -1.005 176.004 177.300 -0.485 0.000 1.223 301 P CA -0.393 62.336 63.100 -0.618 0.000 0.784 301 P CB 0.787 32.160 31.700 -0.545 0.000 0.923 302 N N 0.061 118.583 118.700 -0.297 0.000 2.405 302 N HA 0.121 4.861 4.740 0.001 0.000 0.269 302 N C 0.196 175.617 175.510 -0.148 0.000 1.249 302 N CA -0.289 52.618 53.050 -0.238 0.000 0.974 302 N CB 0.340 38.729 38.487 -0.164 0.000 1.204 302 N HN 0.390 nan 8.380 nan 0.000 0.565 303 S N -0.857 114.783 115.700 -0.100 0.000 4.087 303 S HA 0.334 4.804 4.470 0.001 0.000 0.213 303 S C 1.004 175.647 174.600 0.072 0.000 1.415 303 S CA -0.821 57.430 58.200 0.085 0.000 0.893 303 S CB -0.320 62.893 63.200 0.022 0.000 1.529 303 S HN 0.599 nan 8.310 nan 0.000 0.457 304 G N 1.858 110.693 108.800 0.058 0.000 2.830 304 G HA2 -0.023 3.938 3.960 0.001 0.000 0.172 304 G HA3 -0.023 3.938 3.960 0.001 0.000 0.172 304 G C 0.725 175.542 174.900 -0.139 0.000 1.782 304 G CA -0.074 44.943 45.100 -0.138 0.000 0.900 304 G HN 0.755 nan 8.290 nan 0.000 0.389 305 H N 1.297 120.340 119.070 -0.045 0.000 2.538 305 H HA 0.352 4.909 4.556 0.001 0.000 0.286 305 H C 1.509 176.714 175.328 -0.205 0.000 1.035 305 H CA 0.214 56.201 56.048 -0.103 0.000 1.169 305 H CB -0.470 29.226 29.762 -0.110 0.000 1.417 305 H HN 0.810 nan 8.280 nan 0.000 0.567 306 G N 1.591 110.294 108.800 -0.161 0.000 2.698 306 G HA2 -0.197 3.763 3.960 0.001 0.000 0.225 306 G HA3 -0.197 3.763 3.960 0.001 0.000 0.225 306 G C -2.537 171.688 174.900 -1.125 0.000 1.345 306 G CA -0.691 44.006 45.100 -0.672 0.000 0.871 306 G HN 0.173 nan 8.290 nan 0.000 0.540 307 P HA 0.319 nan 4.420 nan 0.000 0.274 307 P C -0.133 176.654 177.300 -0.854 0.000 1.256 307 P CA -0.067 62.125 63.100 -1.513 0.000 0.795 307 P CB 0.689 31.599 31.700 -1.317 0.000 1.038 308 D N -0.893 118.947 120.400 -0.933 0.000 2.317 308 D HA 0.152 4.793 4.640 0.001 0.000 0.211 308 D C 1.211 177.008 176.300 -0.838 0.000 0.966 308 D CA 1.170 54.630 54.000 -0.901 0.000 0.876 308 D CB 0.014 40.053 40.800 -1.267 0.000 0.927 308 D HN 0.660 nan 8.370 nan 0.000 0.519 309 G N -0.192 108.070 108.800 -0.896 0.000 2.315 309 G HA2 0.214 4.174 3.960 0.001 0.000 0.294 309 G HA3 0.214 4.174 3.960 0.001 0.000 0.294 309 G C -1.806 173.078 174.900 -0.026 0.000 1.300 309 G CA -0.842 44.072 45.100 -0.309 0.000 0.843 309 G HN 0.007 nan 8.290 nan 0.000 0.527 310 E N -0.243 120.092 120.200 0.225 0.000 2.171 310 E HA 0.565 4.916 4.350 0.001 0.000 0.271 310 E C -0.282 176.482 176.600 0.274 0.000 0.916 310 E CA -0.728 55.761 56.400 0.149 0.000 0.774 310 E CB 1.906 31.603 29.700 -0.005 0.000 1.128 310 E HN 0.363 nan 8.360 nan 0.000 0.403 311 V N 7.109 127.187 119.914 0.273 0.000 2.485 311 V HA 0.135 4.255 4.120 0.001 0.000 0.287 311 V C -1.690 174.461 176.094 0.096 0.000 1.022 311 V CA -0.942 61.481 62.300 0.204 0.000 1.067 311 V CB 0.257 32.185 31.823 0.174 0.000 0.967 311 V HN 0.734 nan 8.190 nan 0.000 0.479 312 P HA 0.176 nan 4.420 nan 0.000 0.274 312 P C 0.003 177.327 177.300 0.039 0.000 1.231 312 P CA -0.422 62.716 63.100 0.064 0.000 0.790 312 P CB 1.631 33.374 31.700 0.072 0.000 0.951 313 K N 0.997 121.411 120.400 0.023 0.000 2.262 313 K HA 0.014 4.335 4.320 0.001 0.000 0.200 313 K C 1.160 177.766 176.600 0.010 0.000 1.058 313 K CA 0.399 56.688 56.287 0.004 0.000 0.974 313 K CB -0.010 32.477 32.500 -0.021 0.000 0.910 313 K HN 0.155 nan 8.250 nan 0.000 0.484 314 D N 1.411 121.821 120.400 0.016 0.000 2.264 314 D HA -0.077 4.563 4.640 0.001 0.000 0.208 314 D C -0.158 176.149 176.300 0.012 0.000 0.966 314 D CA 1.225 55.231 54.000 0.011 0.000 0.864 314 D CB 0.260 41.068 40.800 0.013 0.000 0.933 314 D HN 0.250 nan 8.370 nan 0.000 0.499 315 K N -0.061 120.355 120.400 0.026 0.000 2.556 315 K HA 0.236 4.556 4.320 0.001 0.000 0.274 315 K C -0.468 176.170 176.600 0.063 0.000 0.966 315 K CA -0.996 55.308 56.287 0.029 0.000 0.865 315 K CB 1.313 33.818 32.500 0.008 0.000 1.444 315 K HN -0.204 nan 8.250 nan 0.000 0.433 316 E N 0.726 120.978 120.200 0.086 0.000 2.404 316 E HA 0.370 4.720 4.350 0.001 0.000 0.261 316 E C -0.488 176.191 176.600 0.131 0.000 1.074 316 E CA -0.481 55.997 56.400 0.130 0.000 0.917 316 E CB 0.800 30.591 29.700 0.152 0.000 0.965 316 E HN 0.712 nan 8.360 nan 0.000 0.433 317 G N 0.735 109.616 108.800 0.135 0.000 2.590 317 G HA2 0.509 4.470 3.960 0.001 0.000 0.310 317 G HA3 0.509 4.470 3.960 0.001 0.000 0.310 317 G C -0.169 174.742 174.900 0.019 0.000 1.347 317 G CA -0.523 44.643 45.100 0.110 0.000 0.963 317 G HN 0.589 nan 8.290 nan 0.000 0.494 318 G N -0.253 108.449 108.800 -0.162 0.000 2.340 318 G HA2 0.379 4.340 3.960 0.001 0.000 0.245 318 G HA3 0.379 4.340 3.960 0.001 0.000 0.245 318 G C 0.384 175.064 174.900 -0.367 0.000 1.294 318 G CA -0.098 44.593 45.100 -0.682 0.000 0.896 318 G HN 0.804 nan 8.290 nan 0.000 0.522 319 V N 2.637 122.312 119.914 -0.397 0.000 3.548 319 V HA 0.459 4.579 4.120 0.001 0.000 0.279 319 V C -0.528 175.410 176.094 -0.260 0.000 1.446 319 V CA 0.082 61.963 62.300 -0.699 0.000 1.023 319 V CB -0.271 31.044 31.823 -0.847 0.000 0.820 319 V HN 0.618 nan 8.190 nan 0.000 0.438 320 F N 0.433 120.213 119.950 -0.282 0.000 2.639 320 F HA 0.528 5.055 4.527 0.000 0.000 0.320 320 F C -1.664 173.708 175.800 -0.714 0.000 1.128 320 F CA -0.842 56.964 58.000 -0.323 0.000 1.037 320 F CB 1.515 40.399 39.000 -0.192 0.000 1.288 320 F HN -0.071 nan 8.300 nan 0.000 0.463 321 D N 6.166 125.667 120.400 -1.498 0.000 2.381 321 D HA 0.218 4.858 4.640 0.001 0.000 0.235 321 D C 0.572 176.231 176.300 -1.069 0.000 1.068 321 D CA -0.267 52.725 54.000 -1.680 0.000 0.832 321 D CB 1.806 41.515 40.800 -1.817 0.000 1.101 321 D HN 0.785 nan 8.370 nan 0.000 0.515 322 L N 3.355 124.258 121.223 -0.533 0.000 2.191 322 L HA -0.021 4.319 4.340 0.001 0.000 0.212 322 L C 1.900 178.757 176.870 -0.023 0.000 1.103 322 L CA 1.322 56.139 54.840 -0.039 0.000 0.769 322 L CB -0.179 41.990 42.059 0.183 0.000 0.908 322 L HN 0.571 nan 8.230 nan 0.000 0.438 323 G N 0.889 109.528 108.800 -0.268 0.000 2.545 323 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 323 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 323 G C -0.806 174.183 174.900 0.147 0.000 1.218 323 G CA 0.816 45.791 45.100 -0.209 0.000 0.787 323 G HN 0.336 nan 8.290 nan 0.000 0.571 324 P HA -0.072 nan 4.420 nan 0.000 0.218 324 P C 1.562 178.899 177.300 0.062 0.000 1.149 324 P CA 0.619 63.769 63.100 0.084 0.000 0.817 324 P CB -0.114 31.560 31.700 -0.043 0.000 0.785 325 F N 0.186 120.076 119.950 -0.100 0.000 2.102 325 F HA -0.181 4.346 4.527 0.000 0.000 0.298 325 F C 1.960 177.811 175.800 0.085 0.000 1.105 325 F CA 1.549 59.553 58.000 0.007 0.000 1.239 325 F CB -0.696 38.351 39.000 0.078 0.000 0.991 325 F HN -0.240 nan 8.300 nan 0.000 0.474 326 I N -0.554 120.091 120.570 0.126 0.000 2.252 326 I HA -0.267 3.903 4.170 0.001 0.000 0.245 326 I C 2.280 178.373 176.117 -0.041 0.000 1.102 326 I CA 0.981 62.302 61.300 0.034 0.000 1.385 326 I CB -0.527 37.595 38.000 0.203 0.000 1.064 326 I HN 0.009 nan 8.210 nan 0.000 0.414 327 V N 0.813 120.742 119.914 0.026 0.000 2.332 327 V HA -0.323 3.797 4.120 0.001 0.000 0.248 327 V C 1.988 178.050 176.094 -0.052 0.000 1.055 327 V CA 2.095 64.385 62.300 -0.017 0.000 1.038 327 V CB -0.641 31.182 31.823 0.001 0.000 0.651 327 V HN 0.408 nan 8.190 nan 0.000 0.450 328 D N -0.501 119.851 120.400 -0.080 0.000 2.178 328 D HA -0.108 4.533 4.640 0.001 0.000 0.202 328 D C 1.868 178.110 176.300 -0.098 0.000 0.974 328 D CA 0.784 54.733 54.000 -0.084 0.000 0.841 328 D CB -0.239 40.501 40.800 -0.100 0.000 0.953 328 D HN 0.332 nan 8.370 nan 0.000 0.478 329 L N 0.652 121.741 121.223 -0.223 0.000 2.046 329 L HA -0.074 4.267 4.340 0.001 0.000 0.208 329 L C 2.015 178.889 176.870 0.007 0.000 1.077 329 L CA 1.322 56.070 54.840 -0.152 0.000 0.747 329 L CB -0.413 41.473 42.059 -0.288 0.000 0.896 329 L HN 0.001 nan 8.230 nan 0.000 0.432 330 I N -1.192 119.348 120.570 -0.050 0.000 2.179 330 I HA -0.313 3.857 4.170 0.001 0.000 0.242 330 I C 2.215 178.320 176.117 -0.019 0.000 1.088 330 I CA 1.701 62.971 61.300 -0.049 0.000 1.357 330 I CB -0.697 37.264 38.000 -0.065 0.000 1.051 330 I HN 0.249 nan 8.210 nan 0.000 0.409 331 T N 0.940 115.493 114.554 -0.001 0.000 2.759 331 T HA -0.225 4.125 4.350 0.001 0.000 0.269 331 T C 1.669 176.404 174.700 0.059 0.000 1.042 331 T CA 1.488 63.597 62.100 0.015 0.000 1.140 331 T CB -0.412 68.467 68.868 0.019 0.000 0.864 331 T HN 0.295 nan 8.240 nan 0.000 0.455 332 F N 2.637 122.555 119.950 -0.053 0.000 2.171 332 F HA -0.144 4.383 4.527 0.001 0.000 0.300 332 F C 2.502 178.293 175.800 -0.015 0.000 1.090 332 F CA 1.726 59.708 58.000 -0.030 0.000 1.293 332 F CB -0.923 38.059 39.000 -0.031 0.000 1.013 332 F HN 0.218 nan 8.300 nan 0.000 0.486 333 T N -2.709 111.744 114.554 -0.169 0.000 3.113 333 T HA -0.051 4.300 4.350 0.001 0.000 0.263 333 T C 1.195 175.779 174.700 -0.193 0.000 1.143 333 T CA 1.180 63.131 62.100 -0.249 0.000 1.090 333 T CB -0.487 68.323 68.868 -0.096 0.000 0.922 333 T HN 0.525 nan 8.240 nan 0.000 0.521 334 E N 0.858 120.974 120.200 -0.141 0.000 2.501 334 E HA 0.418 4.768 4.350 0.001 0.000 0.201 334 E C 0.562 177.106 176.600 -0.094 0.000 1.016 334 E CA -0.266 56.075 56.400 -0.099 0.000 0.920 334 E CB 0.577 30.239 29.700 -0.063 0.000 1.023 334 E HN 0.578 nan 8.360 nan 0.000 0.474 335 G N 1.724 110.446 108.800 -0.130 0.000 2.780 335 G HA2 -0.187 3.774 3.960 0.001 0.000 0.364 335 G HA3 -0.187 3.774 3.960 0.001 0.000 0.364 335 G C 0.127 175.011 174.900 -0.027 0.000 1.045 335 G CA 0.244 45.292 45.100 -0.087 0.000 1.202 335 G HN 0.162 nan 8.290 nan 0.000 0.534 336 S N 0.426 116.137 115.700 0.018 0.000 2.882 336 S HA 0.481 4.952 4.470 0.001 0.000 0.258 336 S C 2.255 176.930 174.600 0.124 0.000 1.081 336 S CA 1.825 60.077 58.200 0.086 0.000 0.886 336 S CB -0.137 63.150 63.200 0.146 0.000 0.855 336 S HN 2.640 nan 8.310 nan 0.000 0.467 337 G N 1.641 110.557 108.800 0.194 0.000 2.253 337 G HA2 -0.255 3.705 3.960 0.001 0.000 0.251 337 G HA3 -0.255 3.705 3.960 0.001 0.000 0.251 337 G C 0.184 175.224 174.900 0.232 0.000 0.998 337 G CA 0.426 45.646 45.100 0.200 0.000 0.621 337 G HN 0.665 nan 8.290 nan 0.000 0.524 338 R N 1.363 121.996 120.500 0.221 0.000 2.320 338 R HA 0.525 4.866 4.340 0.001 0.000 0.319 338 R C 0.578 176.844 176.300 -0.056 0.000 0.969 338 R CA 0.320 56.466 56.100 0.077 0.000 0.857 338 R CB 0.742 31.069 30.300 0.045 0.000 1.160 338 R HN 0.437 nan 8.270 nan 0.000 0.491 339 S N 4.538 119.995 115.700 -0.404 0.000 2.580 339 S HA 0.373 4.843 4.470 0.001 0.000 0.274 339 S C -2.000 172.427 174.600 -0.288 0.000 1.329 339 S CA -1.129 56.582 58.200 -0.815 0.000 1.036 339 S CB 1.030 63.613 63.200 -1.029 0.000 0.919 339 S HN 0.482 nan 8.310 nan 0.000 0.515 340 P HA 0.200 nan 4.420 nan 0.000 0.271 340 P C -0.731 176.694 177.300 0.210 0.000 1.218 340 P CA -0.433 62.652 63.100 -0.025 0.000 0.780 340 P CB 0.521 32.064 31.700 -0.263 0.000 0.901 341 R N 2.008 122.634 120.500 0.210 0.000 2.441 341 R HA 0.226 4.566 4.340 0.001 0.000 0.284 341 R C 0.272 176.775 176.300 0.339 0.000 1.070 341 R CA -0.064 56.106 56.100 0.118 0.000 1.047 341 R CB 0.251 30.595 30.300 0.073 0.000 1.016 341 R HN 0.626 nan 8.270 nan 0.000 0.477 342 Y N -1.601 118.855 120.300 0.259 0.000 2.610 342 Y HA 0.473 5.024 4.550 0.001 0.000 0.254 342 Y C 0.020 175.860 175.900 -0.099 0.000 1.110 342 Y CA -0.940 57.174 58.100 0.023 0.000 1.238 342 Y CB 0.188 38.550 38.460 -0.164 0.000 1.322 342 Y HN 0.468 nan 8.280 nan 0.000 0.547 343 A N 2.518 125.198 122.820 -0.232 0.000 2.309 343 A HA 0.587 4.907 4.320 0.001 0.000 0.290 343 A C -0.646 176.911 177.584 -0.045 0.000 1.206 343 A CA -0.401 51.561 52.037 -0.124 0.000 0.850 343 A CB 0.004 18.927 19.000 -0.128 0.000 1.118 343 A HN 0.452 nan 8.150 nan 0.000 0.523 344 L N 2.314 123.449 121.223 -0.146 0.000 2.289 344 L HA 0.400 4.741 4.340 0.001 0.000 0.285 344 L C -0.972 175.704 176.870 -0.324 0.000 1.049 344 L CA -0.227 54.530 54.840 -0.139 0.000 0.804 344 L CB 1.111 43.081 42.059 -0.149 0.000 1.195 344 L HN 0.795 nan 8.230 nan 0.000 0.428 345 W N 3.420 124.626 121.300 -0.157 0.000 2.532 345 W HA 0.476 5.137 4.660 0.001 0.000 0.321 345 W C -0.847 175.583 176.519 -0.148 0.000 1.037 345 W CA -0.240 57.071 57.345 -0.056 0.000 1.220 345 W CB 1.360 30.850 29.460 0.050 0.000 1.361 345 W HN 0.144 nan 8.180 nan 0.000 0.468 346 F N 3.372 123.610 119.950 0.481 0.000 2.402 346 F HA 0.391 4.918 4.527 0.000 0.000 0.355 346 F C 0.172 176.238 175.800 0.443 0.000 1.123 346 F CA -0.920 57.349 58.000 0.449 0.000 1.021 346 F CB 1.046 40.220 39.000 0.290 0.000 1.160 346 F HN 0.148 nan 8.300 nan 0.000 0.451 347 C N 5.843 125.541 119.300 0.663 0.000 2.285 347 C HA 0.780 5.240 4.460 0.001 0.000 0.335 347 C C -0.294 175.018 174.990 0.536 0.000 1.267 347 C CA -0.496 58.841 59.018 0.532 0.000 1.762 347 C CB -0.646 27.428 27.740 0.556 0.000 2.365 347 C HN 0.596 nan 8.230 nan 0.000 0.527 348 V N 7.477 127.645 119.914 0.424 0.000 2.370 348 V HA 0.722 4.842 4.120 0.001 0.000 0.279 348 V C 0.961 177.268 176.094 0.354 0.000 1.029 348 V CA 0.248 62.757 62.300 0.349 0.000 0.870 348 V CB 0.972 32.949 31.823 0.256 0.000 0.984 348 V HN 1.118 nan 8.190 nan 0.000 0.451 349 G N 3.441 112.461 108.800 0.367 0.000 2.887 349 G HA2 0.630 4.591 3.960 0.001 0.000 0.277 349 G HA3 0.630 4.591 3.960 0.001 0.000 0.277 349 G C -0.591 174.445 174.900 0.226 0.000 1.346 349 G CA -0.626 44.700 45.100 0.376 0.000 1.058 349 G HN 0.615 nan 8.290 nan 0.000 0.535 350 E N -0.885 119.446 120.200 0.218 0.000 2.351 350 E HA 0.237 4.587 4.350 0.001 0.000 0.255 350 E C 1.595 178.368 176.600 0.289 0.000 1.188 350 E CA 0.272 56.775 56.400 0.171 0.000 0.940 350 E CB 1.104 30.895 29.700 0.152 0.000 1.094 350 E HN 0.443 nan 8.360 nan 0.000 0.474 351 S N 0.761 116.618 115.700 0.262 0.000 2.428 351 S HA -0.110 4.360 4.470 0.001 0.000 0.230 351 S C 0.546 175.410 174.600 0.440 0.000 1.014 351 S CA 0.065 58.427 58.200 0.269 0.000 0.957 351 S CB 0.018 63.344 63.200 0.209 0.000 0.784 351 S HN 0.600 nan 8.310 nan 0.000 0.499 352 W N 5.143 126.570 121.300 0.212 0.000 2.481 352 W HA 0.292 4.953 4.660 0.001 0.000 0.320 352 W C -2.624 174.004 176.519 0.181 0.000 1.209 352 W CA -2.429 55.022 57.345 0.176 0.000 1.400 352 W CB 1.045 30.570 29.460 0.108 0.000 1.361 352 W HN 0.184 nan 8.180 nan 0.000 0.456 353 P HA -0.073 nan 4.420 nan 0.000 0.237 353 P C -0.026 177.065 177.300 -0.349 0.000 1.701 353 P CA 0.916 63.794 63.100 -0.371 0.000 0.955 353 P CB 0.244 31.598 31.700 -0.577 0.000 1.937 354 Q N 0.098 119.796 119.800 -0.171 0.000 2.171 354 Q HA 0.002 4.342 4.340 0.001 0.000 0.250 354 Q C 1.030 177.073 176.000 0.072 0.000 0.791 354 Q CA 0.190 55.960 55.803 -0.056 0.000 0.950 354 Q CB 0.385 29.148 28.738 0.042 0.000 1.151 354 Q HN 0.391 nan 8.270 nan 0.000 0.480 355 D N 0.964 121.451 120.400 0.145 0.000 2.348 355 D HA -0.141 4.499 4.640 0.001 0.000 0.216 355 D C -0.119 176.237 176.300 0.094 0.000 0.970 355 D CA 0.347 54.443 54.000 0.161 0.000 0.889 355 D CB -0.152 40.827 40.800 0.299 0.000 0.912 355 D HN 0.091 nan 8.370 nan 0.000 0.524 356 Q N -0.057 119.779 119.800 0.061 0.000 2.447 356 Q HA -0.173 4.167 4.340 0.001 0.000 0.348 356 Q C -1.704 174.321 176.000 0.041 0.000 1.421 356 Q CA 0.120 55.927 55.803 0.007 0.000 0.978 356 Q CB -1.386 27.342 28.738 -0.017 0.000 1.191 356 Q HN 0.306 nan 8.270 nan 0.000 0.371 357 P HA -0.263 nan 4.420 nan 0.000 0.217 357 P C 0.811 178.183 177.300 0.120 0.000 1.158 357 P CA 1.422 64.638 63.100 0.193 0.000 0.887 357 P CB -0.218 31.711 31.700 0.381 0.000 0.792 358 W N 0.206 121.444 121.300 -0.104 0.000 2.538 358 W HA -0.121 4.539 4.660 0.000 0.000 0.254 358 W C 1.254 177.708 176.519 -0.109 0.000 1.249 358 W CA 1.583 58.859 57.345 -0.115 0.000 1.253 358 W CB -0.590 28.742 29.460 -0.214 0.000 1.130 358 W HN 0.022 nan 8.180 nan 0.000 0.618 359 T N 0.516 115.082 114.554 0.020 0.000 2.668 359 T HA -0.154 4.196 4.350 0.001 0.000 0.258 359 T C 1.739 176.358 174.700 -0.136 0.000 1.051 359 T CA 1.494 63.570 62.100 -0.039 0.000 1.155 359 T CB -0.165 68.686 68.868 -0.029 0.000 0.864 359 T HN 0.057 nan 8.240 nan 0.000 0.413 360 K N 0.377 120.692 120.400 -0.141 0.000 2.305 360 K HA 0.182 4.503 4.320 0.001 0.000 0.199 360 K C 0.230 176.715 176.600 -0.192 0.000 1.047 360 K CA 0.031 56.218 56.287 -0.167 0.000 0.976 360 K CB 0.155 32.547 32.500 -0.180 0.000 0.765 360 K HN 0.182 nan 8.250 nan 0.000 0.474 361 R N 1.049 121.426 120.500 -0.204 0.000 3.251 361 R HA -0.168 4.172 4.340 0.001 0.000 0.249 361 R C 0.560 176.822 176.300 -0.063 0.000 0.949 361 R CA -0.197 55.784 56.100 -0.198 0.000 0.645 361 R CB -1.468 28.582 30.300 -0.417 0.000 1.065 361 R HN 0.114 nan 8.270 nan 0.000 0.452 362 L N -0.397 120.815 121.223 -0.019 0.000 2.017 362 L HA -0.055 4.285 4.340 0.001 0.000 0.208 362 L C 1.237 178.255 176.870 0.247 0.000 1.073 362 L CA 1.789 56.669 54.840 0.068 0.000 0.745 362 L CB -0.272 41.765 42.059 -0.037 0.000 0.894 362 L HN 0.162 nan 8.230 nan 0.000 0.432 363 V N 1.023 121.130 119.914 0.322 0.000 2.313 363 V HA 0.350 4.470 4.120 0.001 0.000 0.278 363 V C -0.145 176.173 176.094 0.373 0.000 1.017 363 V CA -0.223 62.319 62.300 0.402 0.000 0.823 363 V CB 1.413 33.448 31.823 0.354 0.000 1.010 363 V HN 0.150 nan 8.190 nan 0.000 0.443 364 M N 5.941 125.791 119.600 0.417 0.000 2.326 364 M HA 0.697 5.178 4.480 0.001 0.000 0.306 364 M C -1.194 175.435 176.300 0.548 0.000 1.054 364 M CA -0.261 55.304 55.300 0.442 0.000 0.922 364 M CB 2.109 34.911 32.600 0.337 0.000 1.632 364 M HN 0.336 nan 8.290 nan 0.000 0.436 365 V N 4.516 124.734 119.914 0.507 0.000 2.483 365 V HA 0.505 4.625 4.120 0.001 0.000 0.297 365 V C -0.544 175.662 176.094 0.187 0.000 1.027 365 V CA -0.995 61.531 62.300 0.376 0.000 0.855 365 V CB 1.777 33.788 31.823 0.313 0.000 0.995 365 V HN 0.737 nan 8.190 nan 0.000 0.424 366 K N 3.595 123.907 120.400 -0.148 0.000 2.183 366 K HA 0.716 5.036 4.320 0.001 0.000 0.274 366 K C -1.416 175.043 176.600 -0.236 0.000 1.009 366 K CA -0.378 55.486 56.287 -0.704 0.000 0.888 366 K CB 1.807 33.531 32.500 -1.294 0.000 1.078 366 K HN 0.485 nan 8.250 nan 0.000 0.459 367 V N 4.729 124.537 119.914 -0.176 0.000 2.407 367 V HA 0.291 4.412 4.120 0.001 0.000 0.291 367 V C -0.711 175.371 176.094 -0.021 0.000 1.018 367 V CA -0.911 61.380 62.300 -0.016 0.000 0.842 367 V CB 1.761 33.629 31.823 0.076 0.000 0.996 367 V HN 0.496 nan 8.190 nan 0.000 0.426 368 V N 7.782 127.725 119.914 0.050 0.000 2.378 368 V HA 0.423 4.543 4.120 0.001 0.000 0.288 368 V C -2.259 173.913 176.094 0.131 0.000 1.016 368 V CA -1.855 60.498 62.300 0.088 0.000 0.840 368 V CB 2.436 34.309 31.823 0.083 0.000 0.994 368 V HN 0.716 nan 8.190 nan 0.000 0.431 369 P HA 0.127 nan 4.420 nan 0.000 0.277 369 P C 1.098 178.230 177.300 -0.280 0.000 1.354 369 P CA -0.077 63.031 63.100 0.013 0.000 0.891 369 P CB 0.872 32.625 31.700 0.089 0.000 1.058 370 T N 0.063 114.436 114.554 -0.302 0.000 2.869 370 T HA -0.258 4.092 4.350 0.001 0.000 0.270 370 T C 1.669 176.131 174.700 -0.397 0.000 1.082 370 T CA 1.686 63.544 62.100 -0.404 0.000 1.123 370 T CB -1.523 67.001 68.868 -0.572 0.000 0.856 370 T HN 0.520 nan 8.240 nan 0.000 0.499 371 C N 1.144 120.164 119.300 -0.467 0.000 2.440 371 C HA 0.213 4.673 4.460 0.001 0.000 0.278 371 C C 2.610 177.340 174.990 -0.435 0.000 1.295 371 C CA -0.104 58.641 59.018 -0.456 0.000 1.738 371 C CB -1.791 25.465 27.740 -0.806 0.000 1.987 371 C HN 0.532 nan 8.230 nan 0.000 0.492 372 L N 0.844 121.720 121.223 -0.579 0.000 2.109 372 L HA -0.049 4.292 4.340 0.001 0.000 0.207 372 L C 3.193 179.653 176.870 -0.683 0.000 1.086 372 L CA 1.654 56.160 54.840 -0.558 0.000 0.760 372 L CB -0.890 40.704 42.059 -0.774 0.000 0.910 372 L HN 0.396 nan 8.230 nan 0.000 0.437 373 R N 0.963 120.901 120.500 -0.938 0.000 2.081 373 R HA -0.156 4.184 4.340 0.001 0.000 0.235 373 R C 2.349 178.446 176.300 -0.338 0.000 1.131 373 R CA 1.485 57.041 56.100 -0.908 0.000 0.960 373 R CB -0.197 29.781 30.300 -0.536 0.000 0.856 373 R HN 0.289 nan 8.270 nan 0.000 0.436 374 A N 1.081 123.765 122.820 -0.226 0.000 1.902 374 A HA -0.134 4.187 4.320 0.001 0.000 0.217 374 A C 2.021 179.583 177.584 -0.038 0.000 1.181 374 A CA 0.986 52.977 52.037 -0.076 0.000 0.623 374 A CB -0.463 18.543 19.000 0.010 0.000 0.818 374 A HN 0.306 nan 8.150 nan 0.000 0.443 375 L N -0.386 120.830 121.223 -0.012 0.000 2.083 375 L HA -0.113 4.227 4.340 0.001 0.000 0.209 375 L C 2.574 179.577 176.870 0.222 0.000 1.083 375 L CA 1.377 56.313 54.840 0.160 0.000 0.752 375 L CB -0.743 41.465 42.059 0.248 0.000 0.899 375 L HN 0.219 nan 8.230 nan 0.000 0.433 376 V N -0.818 119.187 119.914 0.151 0.000 2.307 376 V HA -0.259 3.861 4.120 0.001 0.000 0.245 376 V C 2.521 178.719 176.094 0.173 0.000 1.045 376 V CA 1.620 64.024 62.300 0.173 0.000 1.024 376 V CB -0.417 31.510 31.823 0.174 0.000 0.651 376 V HN 0.463 nan 8.190 nan 0.000 0.449 377 E N 0.114 120.370 120.200 0.094 0.000 2.085 377 E HA -0.314 4.036 4.350 0.001 0.000 0.194 377 E C 2.082 178.722 176.600 0.067 0.000 0.994 377 E CA 2.068 58.516 56.400 0.080 0.000 0.801 377 E CB -0.356 29.362 29.700 0.030 0.000 0.743 377 E HN 0.446 nan 8.360 nan 0.000 0.453 378 M N 0.556 120.162 119.600 0.009 0.000 2.082 378 M HA -0.145 4.336 4.480 0.001 0.000 0.258 378 M C 2.040 178.330 176.300 -0.017 0.000 1.069 378 M CA 2.297 57.523 55.300 -0.122 0.000 1.102 378 M CB -0.661 31.699 32.600 -0.401 0.000 1.336 378 M HN 0.199 nan 8.290 nan 0.000 0.404 379 A N 0.549 123.500 122.820 0.218 0.000 1.873 379 A HA -0.184 4.136 4.320 0.001 0.000 0.215 379 A C 2.235 179.968 177.584 0.247 0.000 1.186 379 A CA 2.119 54.370 52.037 0.356 0.000 0.616 379 A CB -0.824 18.495 19.000 0.531 0.000 0.823 379 A HN 0.734 nan 8.150 nan 0.000 0.442 380 R N -0.735 119.974 120.500 0.348 0.000 2.092 380 R HA -0.006 4.334 4.340 0.001 0.000 0.231 380 R C 1.591 177.969 176.300 0.130 0.000 1.119 380 R CA 1.712 57.985 56.100 0.288 0.000 0.970 380 R CB -0.696 29.836 30.300 0.387 0.000 0.864 380 R HN 0.207 nan 8.270 nan 0.000 0.440 381 V N 1.113 121.084 119.914 0.096 0.000 2.346 381 V HA -0.005 4.115 4.120 0.001 0.000 0.244 381 V C 2.501 178.608 176.094 0.021 0.000 1.037 381 V CA 1.924 64.252 62.300 0.046 0.000 1.029 381 V CB -0.485 31.354 31.823 0.026 0.000 0.663 381 V HN 0.677 nan 8.190 nan 0.000 0.454 382 G N -0.024 108.782 108.800 0.010 0.000 2.421 382 G HA2 -0.094 3.866 3.960 0.001 0.000 0.217 382 G HA3 -0.094 3.866 3.960 0.001 0.000 0.217 382 G C 1.560 176.465 174.900 0.010 0.000 1.143 382 G CA 0.801 45.898 45.100 -0.004 0.000 0.784 382 G HN 0.581 nan 8.290 nan 0.000 0.541 383 G N 0.447 109.256 108.800 0.016 0.000 2.509 383 G HA2 0.200 4.160 3.960 0.001 0.000 0.218 383 G HA3 0.200 4.160 3.960 0.001 0.000 0.218 383 G C 1.404 176.288 174.900 -0.027 0.000 1.124 383 G CA 1.099 46.188 45.100 -0.018 0.000 0.776 383 G HN 0.630 nan 8.290 nan 0.000 0.547 384 A N -0.533 122.281 122.820 -0.011 0.000 2.465 384 A HA 0.634 4.955 4.320 0.001 0.000 0.255 384 A C 0.720 178.301 177.584 -0.005 0.000 1.274 384 A CA 0.418 52.450 52.037 -0.009 0.000 0.920 384 A CB 0.180 19.182 19.000 0.004 0.000 1.033 384 A HN 0.313 nan 8.150 nan 0.000 0.516 385 S N -0.954 114.742 115.700 -0.006 0.000 2.546 385 S HA 0.418 4.888 4.470 0.001 0.000 0.274 385 S C 0.913 175.508 174.600 -0.009 0.000 1.121 385 S CA 0.285 58.481 58.200 -0.006 0.000 0.887 385 S CB 1.549 64.746 63.200 -0.005 0.000 1.094 385 S HN 0.656 nan 8.310 nan 0.000 0.474 386 S N 3.467 119.161 115.700 -0.009 0.000 2.528 386 S HA 0.288 4.758 4.470 0.001 0.000 0.219 386 S C 0.472 175.066 174.600 -0.010 0.000 0.985 386 S CA -0.135 58.059 58.200 -0.010 0.000 0.914 386 S CB -0.592 62.602 63.200 -0.009 0.000 0.776 386 S HN 0.604 nan 8.310 nan 0.000 0.526 387 L N 2.385 123.602 121.223 -0.010 0.000 2.326 387 L HA 0.356 4.697 4.340 0.001 0.000 0.278 387 L C 0.173 177.035 176.870 -0.014 0.000 1.092 387 L CA -0.596 54.237 54.840 -0.011 0.000 0.810 387 L CB 0.700 42.753 42.059 -0.010 0.000 1.153 387 L HN 0.221 nan 8.230 nan 0.000 0.439 388 E N 2.580 122.771 120.200 -0.015 0.000 2.415 388 E HA -0.001 4.349 4.350 0.001 0.000 0.263 388 E C -0.527 176.056 176.600 -0.029 0.000 0.995 388 E CA 0.124 56.512 56.400 -0.020 0.000 0.915 388 E CB 0.486 30.176 29.700 -0.016 0.000 0.951 388 E HN 0.479 nan 8.360 nan 0.000 0.449 389 N N 1.621 120.294 118.700 -0.045 0.000 2.495 389 N HA 0.202 4.942 4.740 0.001 0.000 0.280 389 N C -0.836 174.628 175.510 -0.077 0.000 1.168 389 N CA -0.454 52.560 53.050 -0.061 0.000 0.978 389 N CB 0.984 39.424 38.487 -0.079 0.000 1.191 389 N HN 0.447 nan 8.380 nan 0.000 0.497 390 T N -0.919 113.591 114.554 -0.074 0.000 2.856 390 T HA 0.458 4.809 4.350 0.001 0.000 0.283 390 T C -0.673 173.965 174.700 -0.103 0.000 1.008 390 T CA -0.720 61.334 62.100 -0.076 0.000 0.997 390 T CB 1.394 70.231 68.868 -0.051 0.000 0.992 390 T HN 0.204 nan 8.240 nan 0.000 0.454 391 V N 2.081 121.924 119.914 -0.119 0.000 2.680 391 V HA 0.627 4.748 4.120 0.001 0.000 0.309 391 V C -1.507 174.503 176.094 -0.139 0.000 1.052 391 V CA -0.750 61.468 62.300 -0.137 0.000 0.908 391 V CB 1.925 33.637 31.823 -0.186 0.000 1.001 391 V HN 1.100 nan 8.190 nan 0.000 0.431 392 D N 4.653 124.939 120.400 -0.191 0.000 2.414 392 D HA 0.342 4.982 4.640 0.001 0.000 0.232 392 D C 0.895 176.954 176.300 -0.402 0.000 1.070 392 D CA -0.261 53.540 54.000 -0.333 0.000 0.839 392 D CB 1.707 42.221 40.800 -0.477 0.000 1.079 392 D HN 0.521 nan 8.370 nan 0.000 0.521 393 L N 2.862 123.911 121.223 -0.290 0.000 2.275 393 L HA -0.074 4.266 4.340 0.001 0.000 0.215 393 L C 0.484 177.223 176.870 -0.218 0.000 1.119 393 L CA 0.491 55.196 54.840 -0.225 0.000 0.790 393 L CB -0.421 41.536 42.059 -0.171 0.000 0.919 393 L HN 0.612 nan 8.230 nan 0.000 0.443 394 H N -0.070 118.875 119.070 -0.209 0.000 2.819 394 H HA -0.106 4.451 4.556 0.001 0.000 0.315 394 H C -0.107 175.081 175.328 -0.233 0.000 1.242 394 H CA 1.069 56.985 56.048 -0.221 0.000 1.157 394 H CB -1.959 27.655 29.762 -0.247 0.000 1.451 394 H HN 0.470 nan 8.280 nan 0.000 0.430 395 I N -3.556 116.937 120.570 -0.128 0.000 3.042 395 I HA 0.541 4.712 4.170 0.001 0.000 0.310 395 I C 0.469 176.551 176.117 -0.059 0.000 1.117 395 I CA -1.219 60.036 61.300 -0.074 0.000 1.003 395 I CB 1.979 39.952 38.000 -0.046 0.000 1.228 395 I HN -0.074 nan 8.210 nan 0.000 0.443 396 S N 3.535 119.226 115.700 -0.015 0.000 2.931 396 S HA -0.081 4.389 4.470 0.001 0.000 0.342 396 S C 0.402 174.981 174.600 -0.035 0.000 1.220 396 S CA 0.467 58.655 58.200 -0.020 0.000 1.045 396 S CB -0.735 62.473 63.200 0.013 0.000 0.758 396 S HN 0.849 nan 8.310 nan 0.000 0.508 397 N N 0.569 119.231 118.700 -0.064 0.000 2.725 397 N HA -0.170 4.570 4.740 0.001 0.000 0.251 397 N C -0.133 175.322 175.510 -0.091 0.000 1.031 397 N CA 1.140 54.151 53.050 -0.065 0.000 0.720 397 N CB -1.658 36.842 38.487 0.021 0.000 0.930 397 N HN 0.812 nan 8.380 nan 0.000 0.543 398 S N -0.656 114.917 115.700 -0.212 0.000 2.651 398 S HA 0.706 5.177 4.470 0.001 0.000 0.291 398 S C -0.346 173.998 174.600 -0.426 0.000 1.141 398 S CA -0.575 57.516 58.200 -0.181 0.000 1.027 398 S CB 2.143 65.244 63.200 -0.165 0.000 1.043 398 S HN 0.331 nan 8.310 nan 0.000 0.530 399 H N -0.221 118.795 119.070 -0.090 0.000 2.851 399 H HA 0.552 5.109 4.556 0.001 0.000 0.372 399 H C -2.778 172.491 175.328 -0.098 0.000 1.158 399 H CA -1.454 54.541 56.048 -0.088 0.000 1.159 399 H CB 0.879 30.606 29.762 -0.058 0.000 1.757 399 H HN 0.477 nan 8.280 nan 0.000 0.546 400 P HA -0.083 nan 4.420 nan 0.000 0.263 400 P C -0.789 176.504 177.300 -0.012 0.000 1.168 400 P CA 0.349 63.422 63.100 -0.045 0.000 0.759 400 P CB 0.571 32.248 31.700 -0.039 0.000 0.782 401 L N 2.774 123.979 121.223 -0.031 0.000 2.325 401 L HA 0.318 4.659 4.340 0.001 0.000 0.281 401 L C -0.437 176.424 176.870 -0.015 0.000 1.004 401 L CA -0.437 54.401 54.840 -0.004 0.000 0.823 401 L CB 1.256 43.322 42.059 0.012 0.000 1.236 401 L HN 0.307 nan 8.230 nan 0.000 0.415 402 S N 6.355 122.055 115.700 -0.001 0.000 2.452 402 S HA 0.664 5.134 4.470 0.001 0.000 0.284 402 S C -0.423 174.182 174.600 0.009 0.000 1.171 402 S CA -0.432 57.762 58.200 -0.010 0.000 1.064 402 S CB 0.833 64.028 63.200 -0.008 0.000 0.967 402 S HN 0.433 nan 8.310 nan 0.000 0.484 403 L N 2.197 123.415 121.223 -0.007 0.000 2.424 403 L HA 0.552 4.892 4.340 0.001 0.000 0.258 403 L C 0.556 177.423 176.870 -0.006 0.000 0.995 403 L CA -1.009 53.839 54.840 0.013 0.000 0.821 403 L CB 2.401 44.497 42.059 0.063 0.000 1.383 403 L HN 0.615 nan 8.230 nan 0.000 0.410 404 T N -2.776 111.777 114.554 -0.003 0.000 2.788 404 T HA 0.069 4.419 4.350 0.001 0.000 0.287 404 T C 1.129 175.844 174.700 0.025 0.000 1.007 404 T CA 0.058 62.156 62.100 -0.004 0.000 1.005 404 T CB 1.525 70.383 68.868 -0.016 0.000 1.012 404 T HN 0.596 nan 8.240 nan 0.000 0.530 405 S N -0.019 115.697 115.700 0.027 0.000 2.399 405 S HA -0.139 4.331 4.470 0.001 0.000 0.231 405 S C 1.519 176.151 174.600 0.054 0.000 1.022 405 S CA 1.443 59.682 58.200 0.065 0.000 0.983 405 S CB -0.865 62.354 63.200 0.031 0.000 0.803 405 S HN 0.723 nan 8.310 nan 0.000 0.480 406 D N 1.279 121.679 120.400 0.001 0.000 2.097 406 D HA -0.108 4.532 4.640 0.001 0.000 0.197 406 D C 2.335 178.589 176.300 -0.077 0.000 0.984 406 D CA 1.432 55.410 54.000 -0.035 0.000 0.826 406 D CB -0.444 40.328 40.800 -0.046 0.000 0.973 406 D HN 0.784 nan 8.370 nan 0.000 0.460 407 Q N -0.358 119.378 119.800 -0.107 0.000 2.167 407 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 407 Q C 2.121 177.959 176.000 -0.270 0.000 0.970 407 Q CA 0.866 56.503 55.803 -0.277 0.000 0.855 407 Q CB -0.622 27.928 28.738 -0.314 0.000 0.911 407 Q HN 0.311 nan 8.270 nan 0.000 0.438 408 Y N 2.247 122.456 120.300 -0.152 0.000 2.181 408 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 408 Y C 2.693 178.598 175.900 0.009 0.000 1.146 408 Y CA 2.380 60.473 58.100 -0.012 0.000 1.164 408 Y CB -0.732 37.741 38.460 0.022 0.000 0.982 408 Y HN 0.190 nan 8.280 nan 0.000 0.515 409 K N 0.472 120.802 120.400 -0.117 0.000 2.097 409 K HA 0.064 4.385 4.320 0.001 0.000 0.206 409 K C 2.360 178.879 176.600 -0.136 0.000 1.049 409 K CA 1.525 57.698 56.287 -0.191 0.000 0.933 409 K CB -1.597 30.842 32.500 -0.102 0.000 0.717 409 K HN 0.580 nan 8.250 nan 0.000 0.442 410 A N -0.412 122.333 122.820 -0.125 0.000 1.969 410 A HA -0.015 4.305 4.320 0.001 0.000 0.218 410 A C 2.288 179.884 177.584 0.019 0.000 1.169 410 A CA 1.479 53.461 52.037 -0.092 0.000 0.635 410 A CB -0.542 18.363 19.000 -0.159 0.000 0.810 410 A HN 0.679 nan 8.150 nan 0.000 0.445 411 Y N -0.437 119.847 120.300 -0.026 0.000 2.263 411 Y HA -0.090 4.460 4.550 0.000 0.000 0.292 411 Y C 2.256 178.131 175.900 -0.041 0.000 1.130 411 Y CA 0.524 58.621 58.100 -0.005 0.000 1.179 411 Y CB -0.131 38.358 38.460 0.050 0.000 0.998 411 Y HN 0.190 nan 8.280 nan 0.000 0.532 412 L N -0.156 121.079 121.223 0.020 0.000 2.017 412 L HA -0.285 4.056 4.340 0.001 0.000 0.208 412 L C 2.370 179.240 176.870 -0.000 0.000 1.073 412 L CA 1.450 56.256 54.840 -0.056 0.000 0.745 412 L CB -0.583 41.340 42.059 -0.228 0.000 0.894 412 L HN 0.300 nan 8.230 nan 0.000 0.432 413 Q N -0.345 119.448 119.800 -0.012 0.000 2.096 413 Q HA -0.285 4.055 4.340 0.001 0.000 0.204 413 Q C 1.808 177.828 176.000 0.033 0.000 0.982 413 Q CA 2.150 57.951 55.803 -0.004 0.000 0.850 413 Q CB -0.149 28.578 28.738 -0.018 0.000 0.901 413 Q HN 0.437 nan 8.270 nan 0.000 0.422 414 D N 0.102 120.545 120.400 0.071 0.000 2.224 414 D HA -0.119 4.521 4.640 0.001 0.000 0.205 414 D C 1.706 178.059 176.300 0.087 0.000 0.965 414 D CA 0.455 54.506 54.000 0.085 0.000 0.852 414 D CB -0.032 40.843 40.800 0.124 0.000 0.947 414 D HN 0.158 nan 8.370 nan 0.000 0.494 415 L N -0.124 121.154 121.223 0.093 0.000 2.079 415 L HA -0.158 4.183 4.340 0.001 0.000 0.210 415 L C 2.136 179.091 176.870 0.142 0.000 1.081 415 L CA 0.833 55.737 54.840 0.107 0.000 0.752 415 L CB -0.175 41.951 42.059 0.110 0.000 0.896 415 L HN 0.053 nan 8.230 nan 0.000 0.433 416 V N -0.152 119.843 119.914 0.136 0.000 2.453 416 V HA -0.275 3.845 4.120 0.001 0.000 0.252 416 V C 2.378 178.607 176.094 0.225 0.000 1.068 416 V CA 1.643 64.060 62.300 0.194 0.000 1.070 416 V CB -0.547 31.294 31.823 0.031 0.000 0.664 416 V HN 0.477 nan 8.190 nan 0.000 0.461 417 E N 0.440 120.721 120.200 0.135 0.000 2.347 417 E HA -0.062 4.289 4.350 0.001 0.000 0.196 417 E C 2.149 178.834 176.600 0.142 0.000 1.008 417 E CA 1.027 57.502 56.400 0.125 0.000 0.852 417 E CB -0.311 29.438 29.700 0.080 0.000 0.783 417 E HN 0.633 nan 8.360 nan 0.000 0.505 418 G N 0.075 108.961 108.800 0.143 0.000 3.181 418 G HA2 0.162 4.123 3.960 0.001 0.000 0.219 418 G HA3 0.162 4.123 3.960 0.001 0.000 0.219 418 G C 0.554 175.532 174.900 0.129 0.000 1.182 418 G CA -0.077 45.096 45.100 0.123 0.000 0.791 418 G HN 0.041 nan 8.290 nan 0.000 0.537 419 M N -0.170 119.533 119.600 0.172 0.000 2.631 419 M HA 0.351 4.831 4.480 0.001 0.000 0.288 419 M C -1.608 174.728 176.300 0.061 0.000 1.260 419 M CA -0.980 54.364 55.300 0.073 0.000 0.842 419 M CB 2.278 34.860 32.600 -0.030 0.000 1.743 419 M HN -0.234 nan 8.290 nan 0.000 0.461 420 D N 1.018 121.351 120.400 -0.111 0.000 2.210 420 D HA 0.587 5.228 4.640 0.001 0.000 0.249 420 D C -1.450 174.638 176.300 -0.353 0.000 1.062 420 D CA 0.447 54.414 54.000 -0.054 0.000 0.891 420 D CB 1.089 41.906 40.800 0.028 0.000 1.186 420 D HN 0.237 nan 8.370 nan 0.000 0.432 421 F N 0.747 120.743 119.950 0.075 0.000 2.557 421 F HA 0.204 4.731 4.527 0.000 0.000 0.316 421 F C 0.851 176.689 175.800 0.064 0.000 1.141 421 F CA -0.880 57.158 58.000 0.063 0.000 0.922 421 F CB 1.504 40.527 39.000 0.039 0.000 1.194 421 F HN 0.004 nan 8.300 nan 0.000 0.443 422 Q N 0.000 119.928 119.800 0.213 0.000 2.315 422 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 422 Q CA 0.000 55.892 55.803 0.148 0.000 1.022 422 Q CB 0.000 28.810 28.738 0.120 0.000 1.108 422 Q HN 0.000 nan 8.270 nan 0.000 0.481