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 1fpr_1_A DATA FIRST_RESID 245 DATA SEQUENCE GFWEEFESLQ KQEVKNLHQR LEGQRPENKG KNRYKNILPF DHSRVILQGR DATA SEQUENCE DSNIPGSDYI NANYIKNQLL GPDENAKTYI ASQGcLEATV NDFWQMAWQE DATA SEQUENCE NSRVIVMTTR EVEKGRNKcV PYWPEVGMQR AYGPYSVTNC GEHDTTEYKL DATA SEQUENCE RTLQVSPLDN GDLIREIWHY QYLSWPDHGV PSEPGGVLSF LDQINQRQES DATA SEQUENCE LPHAGPIIVH SSAGIGRTGT IIVIDMLMEN ISTKGLDCDI DIQKTIQMVR DATA SEQUENCE AQRSGMVQTE AQYKFIYVAI AQFIETTKKK LEVL 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 245 G HA2 0.000 nan 3.960 nan 0.000 0.244 245 G HA3 0.000 3.925 3.960 -0.059 0.000 0.244 245 G C 0.000 174.983 174.900 0.138 0.000 0.946 245 G CA 0.000 45.188 45.100 0.147 0.000 0.502 246 F N 1.113 121.058 119.950 -0.007 0.000 2.120 246 F HA -0.054 4.439 4.527 -0.057 0.000 0.300 246 F C 1.739 177.409 175.800 -0.217 0.000 1.095 246 F CA 1.879 59.764 58.000 -0.192 0.000 1.249 246 F CB 0.089 38.858 39.000 -0.385 0.000 0.995 246 F HN 0.525 nan 8.300 nan 0.000 0.480 247 W N 0.552 121.938 121.300 0.144 0.000 2.576 247 W HA 0.072 4.702 4.660 -0.050 0.000 0.270 247 W C 2.116 178.662 176.519 0.045 0.000 1.255 247 W CA 0.620 58.025 57.345 0.099 0.000 1.314 247 W CB -0.394 29.222 29.460 0.260 0.000 1.101 247 W HN -0.040 nan 8.180 nan 0.000 0.595 248 E N 0.728 121.067 120.200 0.232 0.000 2.204 248 E HA -0.205 4.110 4.350 -0.059 0.000 0.195 248 E C 1.856 178.489 176.600 0.056 0.000 0.990 248 E CA 1.707 58.187 56.400 0.133 0.000 0.821 248 E CB -0.294 29.472 29.700 0.110 0.000 0.750 248 E HN 0.499 nan 8.360 nan 0.000 0.477 249 E N -0.661 119.538 120.200 -0.002 0.000 2.364 249 E HA -0.046 4.269 4.350 -0.059 0.000 0.196 249 E C 1.552 178.123 176.600 -0.048 0.000 0.990 249 E CA 0.071 56.445 56.400 -0.042 0.000 0.886 249 E CB -0.218 29.436 29.700 -0.076 0.000 0.866 249 E HN 0.211 nan 8.360 nan 0.000 0.493 250 F N 2.649 122.421 119.950 -0.297 0.000 2.128 250 F HA 0.070 4.556 4.527 -0.068 0.000 0.295 250 F C 1.525 177.268 175.800 -0.095 0.000 1.100 250 F CA 1.039 58.854 58.000 -0.308 0.000 1.260 250 F CB 0.126 38.788 39.000 -0.563 0.000 1.009 250 F HN -0.163 nan 8.300 nan 0.000 0.476 251 E N -0.593 119.576 120.200 -0.052 0.000 2.321 251 E HA 0.033 4.348 4.350 -0.059 0.000 0.189 251 E C 1.419 177.969 176.600 -0.084 0.000 1.125 251 E CA 0.326 56.657 56.400 -0.116 0.000 1.005 251 E CB -0.213 29.509 29.700 0.036 0.000 1.140 251 E HN 0.290 nan 8.360 nan 0.000 0.457 252 S N -1.115 114.531 115.700 -0.090 0.000 2.818 252 S HA 0.056 4.491 4.470 -0.059 0.000 0.251 252 S C 1.211 175.767 174.600 -0.073 0.000 1.083 252 S CA -0.244 57.922 58.200 -0.056 0.000 0.871 252 S CB 0.030 63.215 63.200 -0.025 0.000 0.831 252 S HN 0.276 nan 8.310 nan 0.000 0.470 253 L N 2.391 123.555 121.223 -0.099 0.000 2.395 253 L HA 0.328 4.633 4.340 -0.059 0.000 0.218 253 L C 2.285 179.076 176.870 -0.131 0.000 1.130 253 L CA 1.462 56.251 54.840 -0.086 0.000 0.826 253 L CB -0.733 41.296 42.059 -0.049 0.000 0.941 253 L HN 0.380 nan 8.230 nan 0.000 0.451 254 Q N -0.623 119.043 119.800 -0.224 0.000 2.123 254 Q HA -0.157 4.147 4.340 -0.059 0.000 0.199 254 Q C 1.825 177.745 176.000 -0.133 0.000 0.966 254 Q CA 1.061 56.720 55.803 -0.240 0.000 0.845 254 Q CB 0.034 28.562 28.738 -0.350 0.000 0.907 254 Q HN 0.505 nan 8.270 nan 0.000 0.439 255 K N 0.677 121.015 120.400 -0.104 0.000 2.365 255 K HA -0.079 4.206 4.320 -0.059 0.000 0.199 255 K C 1.786 178.361 176.600 -0.041 0.000 1.045 255 K CA 0.598 56.846 56.287 -0.066 0.000 0.962 255 K CB 0.149 32.619 32.500 -0.051 0.000 0.759 255 K HN 0.315 nan 8.250 nan 0.000 0.469 256 Q N 0.878 120.655 119.800 -0.038 0.000 2.451 256 Q HA -0.011 4.293 4.340 -0.059 0.000 0.206 256 Q C 0.390 176.395 176.000 0.007 0.000 0.947 256 Q CA 0.338 56.137 55.803 -0.007 0.000 0.937 256 Q CB 0.047 28.781 28.738 -0.007 0.000 1.025 256 Q HN 0.302 nan 8.270 nan 0.000 0.511 257 E N 1.307 121.498 120.200 -0.016 0.000 2.259 257 E HA 0.161 4.475 4.350 -0.059 0.000 0.281 257 E C 0.175 176.770 176.600 -0.008 0.000 1.027 257 E CA -0.190 56.210 56.400 0.000 0.000 0.838 257 E CB 1.107 30.792 29.700 -0.025 0.000 1.066 257 E HN 0.024 nan 8.360 nan 0.000 0.401 258 V N 2.976 122.914 119.914 0.039 0.000 3.426 258 V HA 0.067 4.152 4.120 -0.059 0.000 0.271 258 V C 2.035 178.100 176.094 -0.049 0.000 1.530 258 V CA -0.055 62.227 62.300 -0.031 0.000 1.021 258 V CB -0.129 31.750 31.823 0.094 0.000 0.824 258 V HN 0.678 nan 8.190 nan 0.000 0.432 259 K N 2.748 123.220 120.400 0.120 0.000 2.286 259 K HA -0.268 4.016 4.320 -0.059 0.000 0.203 259 K C 1.754 178.356 176.600 0.003 0.000 1.045 259 K CA 2.360 58.744 56.287 0.161 0.000 0.935 259 K CB -0.151 32.471 32.500 0.203 0.000 0.737 259 K HN 0.863 nan 8.250 nan 0.000 0.460 260 N N -0.670 117.998 118.700 -0.054 0.000 2.415 260 N HA -0.060 4.645 4.740 -0.059 0.000 0.176 260 N C 1.656 177.069 175.510 -0.162 0.000 1.042 260 N CA 0.312 53.315 53.050 -0.079 0.000 0.902 260 N CB -0.002 38.450 38.487 -0.058 0.000 0.986 260 N HN 0.110 nan 8.380 nan 0.000 0.447 261 L N -0.525 120.532 121.223 -0.278 0.000 2.127 261 L HA 0.107 4.412 4.340 -0.059 0.000 0.203 261 L C 0.432 176.990 176.870 -0.521 0.000 1.080 261 L CA 0.538 55.131 54.840 -0.413 0.000 0.768 261 L CB -0.673 41.044 42.059 -0.572 0.000 0.924 261 L HN 0.294 nan 8.230 nan 0.000 0.444 262 H N 1.569 120.353 119.070 -0.477 0.000 2.527 262 H HA 0.303 4.822 4.556 -0.062 0.000 0.321 262 H C -0.311 174.730 175.328 -0.479 0.000 1.087 262 H CA -0.182 55.416 56.048 -0.749 0.000 1.337 262 H CB 1.032 29.791 29.762 -1.671 0.000 1.440 262 H HN 0.179 nan 8.280 nan 0.000 0.490 263 Q N 2.280 121.981 119.800 -0.164 0.000 2.267 263 Q HA 0.194 4.499 4.340 -0.059 0.000 0.255 263 Q C 0.102 176.159 176.000 0.094 0.000 0.923 263 Q CA -0.360 55.427 55.803 -0.026 0.000 0.925 263 Q CB 0.994 29.723 28.738 -0.016 0.000 1.195 263 Q HN 0.499 nan 8.270 nan 0.000 0.417 264 R N 2.835 123.418 120.500 0.138 0.000 3.130 264 R HA 0.110 4.415 4.340 -0.059 0.000 0.348 264 R C 0.857 177.226 176.300 0.115 0.000 1.241 264 R CA -0.122 56.097 56.100 0.199 0.000 1.141 264 R CB 0.246 30.688 30.300 0.236 0.000 1.453 264 R HN 0.526 nan 8.270 nan 0.000 0.590 265 L N 0.687 121.959 121.223 0.083 0.000 2.131 265 L HA -0.152 4.153 4.340 -0.059 0.000 0.210 265 L C 1.785 178.660 176.870 0.009 0.000 1.092 265 L CA 1.756 56.619 54.840 0.039 0.000 0.759 265 L CB 0.115 42.194 42.059 0.033 0.000 0.903 265 L HN 0.274 nan 8.230 nan 0.000 0.435 266 E N -0.961 119.259 120.200 0.033 0.000 2.112 266 E HA -0.044 4.271 4.350 -0.059 0.000 0.190 266 E C 2.110 178.548 176.600 -0.269 0.000 0.979 266 E CA 1.096 57.476 56.400 -0.033 0.000 0.814 266 E CB -0.502 29.266 29.700 0.113 0.000 0.762 266 E HN 0.500 nan 8.360 nan 0.000 0.460 267 G N 1.111 109.838 108.800 -0.122 0.000 2.650 267 G HA2 -0.202 3.723 3.960 -0.059 0.000 0.214 267 G HA3 -0.202 3.723 3.960 -0.059 0.000 0.214 267 G C 1.344 176.124 174.900 -0.200 0.000 1.136 267 G CA 0.031 44.976 45.100 -0.259 0.000 0.789 267 G HN 0.206 nan 8.290 nan 0.000 0.536 268 Q N 0.021 119.752 119.800 -0.115 0.000 2.424 268 Q HA 0.105 4.410 4.340 -0.059 0.000 0.204 268 Q C 0.598 176.543 176.000 -0.092 0.000 0.933 268 Q CA -0.142 55.620 55.803 -0.069 0.000 0.929 268 Q CB 0.281 29.008 28.738 -0.019 0.000 1.037 268 Q HN 0.390 nan 8.270 nan 0.000 0.511 269 R N 2.782 123.195 120.500 -0.144 0.000 2.538 269 R HA -0.012 4.292 4.340 -0.059 0.000 0.282 269 R C -1.700 174.539 176.300 -0.102 0.000 1.009 269 R CA -0.786 55.243 56.100 -0.118 0.000 1.063 269 R CB -0.055 30.159 30.300 -0.144 0.000 0.945 269 R HN 0.028 nan 8.270 nan 0.000 0.414 270 P HA -0.134 nan 4.420 nan 0.000 0.236 270 P C 0.044 177.315 177.300 -0.047 0.000 1.172 270 P CA 1.022 64.094 63.100 -0.046 0.000 0.759 270 P CB 0.251 31.934 31.700 -0.028 0.000 0.843 271 E N -0.353 119.808 120.200 -0.066 0.000 2.400 271 E HA 0.017 4.332 4.350 -0.059 0.000 0.195 271 E C 0.698 177.260 176.600 -0.064 0.000 1.012 271 E CA 0.365 56.733 56.400 -0.053 0.000 0.875 271 E CB -0.622 29.049 29.700 -0.048 0.000 0.859 271 E HN 0.457 nan 8.360 nan 0.000 0.498 272 N N 1.484 120.109 118.700 -0.126 0.000 2.234 272 N HA 0.014 4.718 4.740 -0.059 0.000 0.227 272 N C 1.614 177.086 175.510 -0.065 0.000 1.151 272 N CA -0.176 52.789 53.050 -0.141 0.000 0.865 272 N CB 0.480 38.638 38.487 -0.549 0.000 1.066 272 N HN 0.073 nan 8.380 nan 0.000 0.515 273 K N 1.221 121.594 120.400 -0.046 0.000 2.032 273 K HA -0.096 4.189 4.320 -0.059 0.000 0.209 273 K C 1.709 178.310 176.600 0.002 0.000 1.048 273 K CA 1.868 58.144 56.287 -0.019 0.000 0.927 273 K CB -0.575 31.916 32.500 -0.016 0.000 0.712 273 K HN 0.113 nan 8.250 nan 0.000 0.441 274 G N 1.173 109.975 108.800 0.003 0.000 2.534 274 G HA2 -0.138 3.786 3.960 -0.059 0.000 0.217 274 G HA3 -0.138 3.786 3.960 -0.059 0.000 0.217 274 G C 1.289 176.196 174.900 0.012 0.000 1.128 274 G CA 0.137 45.238 45.100 0.002 0.000 0.784 274 G HN 0.378 nan 8.290 nan 0.000 0.542 275 K N 0.188 120.622 120.400 0.056 0.000 2.555 275 K HA 0.066 4.350 4.320 -0.059 0.000 0.193 275 K C 0.085 176.742 176.600 0.096 0.000 1.032 275 K CA 0.026 56.377 56.287 0.107 0.000 1.004 275 K CB 0.110 32.776 32.500 0.277 0.000 0.804 275 K HN 0.170 nan 8.250 nan 0.000 0.496 276 N N -0.020 118.712 118.700 0.054 0.000 2.335 276 N HA 0.203 4.907 4.740 -0.059 0.000 0.304 276 N C 0.255 175.700 175.510 -0.107 0.000 1.135 276 N CA -0.309 52.743 53.050 0.003 0.000 0.817 276 N CB 1.743 40.263 38.487 0.054 0.000 1.294 276 N HN -0.114 nan 8.380 nan 0.000 0.497 277 R N 0.326 120.673 120.500 -0.256 0.000 2.146 277 R HA 0.192 4.496 4.340 -0.059 0.000 0.206 277 R C -0.180 175.829 176.300 -0.487 0.000 1.049 277 R CA 0.782 56.579 56.100 -0.505 0.000 1.029 277 R CB 0.405 30.160 30.300 -0.909 0.000 0.949 277 R HN 0.557 nan 8.270 nan 0.000 0.471 278 Y N -0.134 120.169 120.300 0.005 0.000 2.338 278 Y HA 0.247 4.767 4.550 -0.050 0.000 0.333 278 Y C 0.424 176.334 175.900 0.017 0.000 0.968 278 Y CA -1.055 57.049 58.100 0.007 0.000 1.123 278 Y CB 1.855 40.315 38.460 0.000 0.000 1.165 278 Y HN -0.253 nan 8.280 nan 0.000 0.452 279 K N 0.736 121.231 120.400 0.158 0.000 2.281 279 K HA -0.165 4.119 4.320 -0.059 0.000 0.203 279 K C 0.860 177.519 176.600 0.098 0.000 1.046 279 K CA 1.465 57.810 56.287 0.097 0.000 0.938 279 K CB -0.011 32.530 32.500 0.069 0.000 0.737 279 K HN 0.555 nan 8.250 nan 0.000 0.458 280 N N 0.081 118.852 118.700 0.117 0.000 2.395 280 N HA -0.015 4.690 4.740 -0.059 0.000 0.175 280 N C 0.029 175.602 175.510 0.105 0.000 1.029 280 N CA 0.480 53.584 53.050 0.091 0.000 0.897 280 N CB 0.266 38.789 38.487 0.060 0.000 0.991 280 N HN 0.035 nan 8.380 nan 0.000 0.441 281 I N 2.376 123.038 120.570 0.152 0.000 2.322 281 I HA 0.221 4.356 4.170 -0.059 0.000 0.292 281 I C -0.415 175.770 176.117 0.113 0.000 1.060 281 I CA 0.050 61.435 61.300 0.143 0.000 1.309 281 I CB -0.465 37.691 38.000 0.260 0.000 1.415 281 I HN -0.029 nan 8.210 nan 0.000 0.492 282 L N 8.634 129.912 121.223 0.091 0.000 2.415 282 L HA 0.562 4.867 4.340 -0.059 0.000 0.256 282 L C -2.629 174.289 176.870 0.079 0.000 1.010 282 L CA -1.762 53.148 54.840 0.118 0.000 0.826 282 L CB 2.823 44.971 42.059 0.149 0.000 1.405 282 L HN 0.318 nan 8.230 nan 0.000 0.410 283 P HA 0.248 nan 4.420 nan 0.000 0.290 283 P C -0.751 176.694 177.300 0.242 0.000 1.276 283 P CA -0.259 62.878 63.100 0.062 0.000 0.808 283 P CB 0.531 32.246 31.700 0.026 0.000 0.966 284 F N 1.619 121.636 119.950 0.111 0.000 2.607 284 F HA -0.072 4.420 4.527 -0.058 0.000 0.374 284 F C 1.722 177.652 175.800 0.217 0.000 1.104 284 F CA -0.277 57.850 58.000 0.212 0.000 1.296 284 F CB 0.407 39.611 39.000 0.341 0.000 1.085 284 F HN 0.329 nan 8.300 nan 0.000 0.584 285 D N 0.996 121.653 120.400 0.428 0.000 2.144 285 D HA -0.182 4.423 4.640 -0.059 0.000 0.200 285 D C 2.082 178.554 176.300 0.286 0.000 0.978 285 D CA 1.338 55.509 54.000 0.285 0.000 0.833 285 D CB -0.304 40.613 40.800 0.194 0.000 0.961 285 D HN 0.592 nan 8.370 nan 0.000 0.470 286 H N 0.678 119.807 119.070 0.099 0.000 2.299 286 H HA 0.002 4.521 4.556 -0.061 0.000 0.302 286 H C 1.663 177.044 175.328 0.088 0.000 1.078 286 H CA 1.774 57.860 56.048 0.063 0.000 1.323 286 H CB -0.938 28.831 29.762 0.011 0.000 1.381 286 H HN 0.108 nan 8.280 nan 0.000 0.498 287 S N 1.077 116.476 115.700 -0.502 0.000 2.660 287 S HA 0.087 4.521 4.470 -0.059 0.000 0.227 287 S C 0.966 175.597 174.600 0.052 0.000 0.948 287 S CA -0.778 57.267 58.200 -0.259 0.000 0.948 287 S CB -0.166 62.761 63.200 -0.455 0.000 0.779 287 S HN 0.575 nan 8.310 nan 0.000 0.487 288 R N 0.868 121.419 120.500 0.086 0.000 2.500 288 R HA 0.473 4.777 4.340 -0.059 0.000 0.275 288 R C -1.057 175.310 176.300 0.112 0.000 1.051 288 R CA -0.476 55.664 56.100 0.067 0.000 1.088 288 R CB 0.785 31.141 30.300 0.094 0.000 1.063 288 R HN 0.117 nan 8.270 nan 0.000 0.511 289 V N 4.958 124.820 119.914 -0.086 0.000 2.461 289 V HA 0.236 4.321 4.120 -0.059 0.000 0.275 289 V C 0.438 176.515 176.094 -0.027 0.000 1.047 289 V CA -0.332 61.904 62.300 -0.106 0.000 0.955 289 V CB 0.933 32.520 31.823 -0.393 0.000 0.988 289 V HN 0.606 nan 8.190 nan 0.000 0.471 290 I N 5.877 126.487 120.570 0.068 0.000 2.307 290 I HA 0.240 4.374 4.170 -0.059 0.000 0.289 290 I C -0.227 175.919 176.117 0.048 0.000 1.021 290 I CA -0.756 60.581 61.300 0.062 0.000 1.224 290 I CB 1.269 39.324 38.000 0.091 0.000 1.376 290 I HN 0.352 nan 8.210 nan 0.000 0.470 291 L N 6.711 127.950 121.223 0.026 0.000 2.559 291 L HA -0.061 4.243 4.340 -0.059 0.000 0.282 291 L C 0.529 177.439 176.870 0.067 0.000 1.232 291 L CA 0.786 55.650 54.840 0.040 0.000 0.885 291 L CB -0.067 42.015 42.059 0.038 0.000 1.131 291 L HN 0.677 nan 8.230 nan 0.000 0.498 292 Q N 1.986 121.838 119.800 0.086 0.000 2.241 292 Q HA 0.626 4.930 4.340 -0.059 0.000 0.262 292 Q C 0.631 176.683 176.000 0.087 0.000 1.014 292 Q CA -0.319 55.537 55.803 0.087 0.000 0.885 292 Q CB 1.389 30.184 28.738 0.095 0.000 1.311 292 Q HN 0.800 nan 8.270 nan 0.000 0.461 293 G N 0.964 109.807 108.800 0.072 0.000 2.153 293 G HA2 -0.232 3.692 3.960 -0.059 0.000 0.252 293 G HA3 -0.232 3.692 3.960 -0.059 0.000 0.252 293 G C 0.194 175.122 174.900 0.046 0.000 0.994 293 G CA 0.325 45.462 45.100 0.061 0.000 0.698 293 G HN 0.493 nan 8.290 nan 0.000 0.521 294 R N 0.099 120.628 120.500 0.047 0.000 2.879 294 R HA 0.500 4.805 4.340 -0.059 0.000 0.219 294 R C -0.341 175.978 176.300 0.032 0.000 1.167 294 R CA -0.234 55.889 56.100 0.039 0.000 1.062 294 R CB -0.086 30.242 30.300 0.047 0.000 1.093 294 R HN 0.267 nan 8.270 nan 0.000 0.510 295 D N -0.976 119.441 120.400 0.029 0.000 2.542 295 D HA 0.199 4.804 4.640 -0.059 0.000 0.252 295 D C 0.108 176.423 176.300 0.025 0.000 1.222 295 D CA -0.207 53.807 54.000 0.024 0.000 0.895 295 D CB 1.202 42.013 40.800 0.017 0.000 1.207 295 D HN 0.235 nan 8.370 nan 0.000 0.558 296 S N 2.710 118.425 115.700 0.025 0.000 2.419 296 S HA -0.164 4.271 4.470 -0.059 0.000 0.235 296 S C 1.577 176.188 174.600 0.018 0.000 1.019 296 S CA 0.706 58.920 58.200 0.024 0.000 0.982 296 S CB -0.052 63.161 63.200 0.022 0.000 0.789 296 S HN 0.538 nan 8.310 nan 0.000 0.490 297 N N 1.035 119.744 118.700 0.015 0.000 2.223 297 N HA 0.004 4.708 4.740 -0.059 0.000 0.185 297 N C 0.257 175.773 175.510 0.010 0.000 1.016 297 N CA 0.671 53.728 53.050 0.011 0.000 0.863 297 N CB -0.283 38.209 38.487 0.009 0.000 0.983 297 N HN 0.297 nan 8.380 nan 0.000 0.429 298 I N 3.311 123.889 120.570 0.013 0.000 2.452 298 I HA 0.050 4.184 4.170 -0.059 0.000 0.287 298 I C -1.022 175.102 176.117 0.012 0.000 1.079 298 I CA -2.054 59.253 61.300 0.012 0.000 1.387 298 I CB 0.204 38.214 38.000 0.016 0.000 1.404 298 I HN -0.055 nan 8.210 nan 0.000 0.522 299 P HA -0.153 nan 4.420 nan 0.000 0.205 299 P C 0.599 177.899 177.300 -0.000 0.000 1.046 299 P CA 1.063 64.162 63.100 -0.002 0.000 0.968 299 P CB -0.018 31.676 31.700 -0.009 0.000 0.753 300 G N -1.334 107.465 108.800 -0.001 0.000 2.333 300 G HA2 0.392 4.317 3.960 -0.059 0.000 0.290 300 G HA3 0.392 4.317 3.960 -0.059 0.000 0.290 300 G C 0.627 175.554 174.900 0.044 0.000 1.150 300 G CA 0.497 45.605 45.100 0.013 0.000 0.895 300 G HN 0.491 nan 8.290 nan 0.000 0.444 301 S N 0.227 115.969 115.700 0.069 0.000 3.369 301 S HA 0.021 4.455 4.470 -0.059 0.000 0.251 301 S C 0.874 175.523 174.600 0.081 0.000 1.093 301 S CA 0.659 58.898 58.200 0.065 0.000 0.952 301 S CB 0.272 63.498 63.200 0.044 0.000 0.965 301 S HN 0.513 nan 8.310 nan 0.000 0.436 302 D N 0.456 120.915 120.400 0.097 0.000 2.463 302 D HA 0.142 4.746 4.640 -0.059 0.000 0.224 302 D C -0.125 176.253 176.300 0.131 0.000 1.174 302 D CA -0.371 53.685 54.000 0.094 0.000 0.829 302 D CB -0.120 40.729 40.800 0.082 0.000 0.993 302 D HN 0.530 nan 8.370 nan 0.000 0.497 303 Y N 1.190 121.494 120.300 0.007 0.000 2.342 303 Y HA 0.546 5.059 4.550 -0.061 0.000 0.334 303 Y C -1.158 174.730 175.900 -0.021 0.000 1.067 303 Y CA -1.082 57.017 58.100 -0.002 0.000 1.128 303 Y CB 1.264 39.724 38.460 0.001 0.000 1.200 303 Y HN -0.017 nan 8.280 nan 0.000 0.464 304 I N 5.666 125.736 120.570 -0.833 0.000 2.692 304 I HA 0.277 4.411 4.170 -0.059 0.000 0.293 304 I C -1.324 174.220 176.117 -0.955 0.000 1.200 304 I CA -0.734 60.112 61.300 -0.757 0.000 1.036 304 I CB 1.605 39.374 38.000 -0.384 0.000 1.258 304 I HN 0.727 nan 8.210 nan 0.000 0.421 305 N N 6.489 124.746 118.700 -0.739 0.000 3.050 305 N HA 0.530 5.235 4.740 -0.059 0.000 0.289 305 N C -1.066 174.269 175.510 -0.291 0.000 1.209 305 N CA 0.226 53.010 53.050 -0.443 0.000 1.154 305 N CB 0.009 38.365 38.487 -0.217 0.000 1.444 305 N HN 0.677 nan 8.380 nan 0.000 0.529 306 A N 1.908 124.550 122.820 -0.297 0.000 2.593 306 A HA 0.743 5.027 4.320 -0.059 0.000 0.290 306 A C -1.044 176.390 177.584 -0.251 0.000 1.126 306 A CA -0.816 51.063 52.037 -0.263 0.000 0.695 306 A CB 1.196 20.005 19.000 -0.318 0.000 1.290 306 A HN 0.523 nan 8.150 nan 0.000 0.414 307 N N -1.490 117.055 118.700 -0.257 0.000 2.647 307 N HA 0.590 5.295 4.740 -0.059 0.000 0.266 307 N C -1.932 173.415 175.510 -0.273 0.000 1.373 307 N CA -0.394 52.521 53.050 -0.225 0.000 0.807 307 N CB 1.027 39.422 38.487 -0.152 0.000 1.513 307 N HN 0.543 nan 8.380 nan 0.000 0.505 308 Y N 0.948 121.187 120.300 -0.103 0.000 2.341 308 Y HA 0.445 4.959 4.550 -0.059 0.000 0.340 308 Y C 0.073 175.939 175.900 -0.057 0.000 0.997 308 Y CA -0.441 57.615 58.100 -0.073 0.000 1.149 308 Y CB 0.543 38.957 38.460 -0.078 0.000 1.171 308 Y HN 0.154 nan 8.280 nan 0.000 0.494 309 I N 4.336 124.978 120.570 0.119 0.000 2.498 309 I HA 0.478 4.613 4.170 -0.059 0.000 0.301 309 I C -0.423 175.788 176.117 0.157 0.000 0.984 309 I CA -1.122 60.241 61.300 0.105 0.000 1.204 309 I CB 1.703 39.755 38.000 0.088 0.000 1.362 309 I HN 0.417 nan 8.210 nan 0.000 0.471 310 K N 3.294 123.766 120.400 0.120 0.000 2.550 310 K HA 0.249 4.534 4.320 -0.059 0.000 0.252 310 K C -1.125 175.531 176.600 0.094 0.000 0.943 310 K CA -0.738 55.613 56.287 0.106 0.000 0.806 310 K CB 1.989 34.523 32.500 0.056 0.000 1.289 310 K HN 0.509 nan 8.250 nan 0.000 0.435 311 N N 1.654 120.419 118.700 0.107 0.000 2.402 311 N HA 0.032 4.736 4.740 -0.059 0.000 0.252 311 N C 0.133 175.670 175.510 0.045 0.000 1.118 311 N CA 0.184 53.280 53.050 0.076 0.000 0.945 311 N CB 0.565 39.106 38.487 0.091 0.000 1.147 311 N HN 0.316 nan 8.380 nan 0.000 0.495 312 Q N 2.772 122.595 119.800 0.038 0.000 2.282 312 Q HA 0.184 4.489 4.340 -0.059 0.000 0.205 312 Q C 0.722 176.737 176.000 0.024 0.000 0.915 312 Q CA 0.170 55.992 55.803 0.031 0.000 0.949 312 Q CB 0.307 29.067 28.738 0.037 0.000 1.035 312 Q HN 0.676 nan 8.270 nan 0.000 0.484 313 L N -0.337 120.899 121.223 0.021 0.000 2.585 313 L HA 0.268 4.573 4.340 -0.059 0.000 0.226 313 L C -0.023 176.853 176.870 0.011 0.000 1.113 313 L CA 0.548 55.396 54.840 0.014 0.000 0.876 313 L CB 0.382 42.445 42.059 0.007 0.000 1.072 313 L HN 0.253 nan 8.230 nan 0.000 0.468 314 L N -1.037 120.193 121.223 0.013 0.000 2.354 314 L HA 0.518 4.823 4.340 -0.059 0.000 0.264 314 L C 0.248 177.122 176.870 0.006 0.000 1.008 314 L CA -0.550 54.295 54.840 0.008 0.000 0.819 314 L CB 2.245 44.308 42.059 0.007 0.000 1.339 314 L HN -0.067 nan 8.230 nan 0.000 0.420 315 G N 0.870 109.672 108.800 0.002 0.000 2.444 315 G HA2 0.351 4.275 3.960 -0.059 0.000 0.268 315 G HA3 0.351 4.275 3.960 -0.059 0.000 0.268 315 G C -1.732 173.165 174.900 -0.005 0.000 1.203 315 G CA -0.942 44.158 45.100 0.000 0.000 0.835 315 G HN 0.462 nan 8.290 nan 0.000 0.543 316 P HA -0.099 nan 4.420 nan 0.000 0.221 316 P C 0.805 178.098 177.300 -0.012 0.000 1.145 316 P CA 1.148 64.242 63.100 -0.011 0.000 0.795 316 P CB 0.246 31.940 31.700 -0.011 0.000 0.775 317 D N -0.524 119.871 120.400 -0.009 0.000 2.319 317 D HA -0.051 4.554 4.640 -0.059 0.000 0.230 317 D C 0.609 176.904 176.300 -0.009 0.000 1.094 317 D CA 0.156 54.151 54.000 -0.009 0.000 0.856 317 D CB -0.554 40.242 40.800 -0.006 0.000 0.915 317 D HN 0.210 nan 8.370 nan 0.000 0.517 318 E N 0.649 120.843 120.200 -0.010 0.000 2.989 318 E HA 0.115 4.430 4.350 -0.059 0.000 0.207 318 E C -0.368 176.222 176.600 -0.017 0.000 0.989 318 E CA -0.426 55.967 56.400 -0.011 0.000 1.186 318 E CB -0.111 29.585 29.700 -0.006 0.000 1.141 318 E HN 0.174 nan 8.360 nan 0.000 0.454 319 N N 1.027 119.713 118.700 -0.022 0.000 2.712 319 N HA -0.251 4.453 4.740 -0.059 0.000 0.261 319 N C -0.067 175.418 175.510 -0.040 0.000 0.950 319 N CA 0.573 53.603 53.050 -0.032 0.000 0.821 319 N CB -0.852 37.615 38.487 -0.034 0.000 0.919 319 N HN 0.205 nan 8.380 nan 0.000 0.551 320 A N 0.717 123.516 122.820 -0.036 0.000 2.386 320 A HA 0.245 4.530 4.320 -0.059 0.000 0.248 320 A C 0.832 178.368 177.584 -0.081 0.000 1.082 320 A CA -0.403 51.611 52.037 -0.039 0.000 0.789 320 A CB 0.688 19.680 19.000 -0.013 0.000 1.025 320 A HN 0.477 nan 8.150 nan 0.000 0.490 321 K N 0.360 120.684 120.400 -0.128 0.000 2.102 321 K HA 0.466 4.750 4.320 -0.059 0.000 0.244 321 K C -0.285 176.069 176.600 -0.410 0.000 1.021 321 K CA 0.157 56.278 56.287 -0.276 0.000 0.913 321 K CB 0.630 32.916 32.500 -0.356 0.000 1.062 321 K HN 0.716 nan 8.250 nan 0.000 0.485 322 T N -0.240 114.013 114.554 -0.502 0.000 2.829 322 T HA 0.454 4.769 4.350 -0.059 0.000 0.280 322 T C -0.855 173.502 174.700 -0.572 0.000 0.999 322 T CA -0.699 61.157 62.100 -0.406 0.000 0.983 322 T CB 0.436 69.208 68.868 -0.159 0.000 0.968 322 T HN 0.522 nan 8.240 nan 0.000 0.446 323 Y N 0.948 121.235 120.300 -0.023 0.000 2.753 323 Y HA 0.778 5.297 4.550 -0.052 0.000 0.324 323 Y C 0.061 175.923 175.900 -0.064 0.000 1.147 323 Y CA -1.939 56.132 58.100 -0.048 0.000 1.173 323 Y CB 1.719 40.143 38.460 -0.059 0.000 1.361 323 Y HN 0.585 nan 8.280 nan 0.000 0.545 324 I N 1.392 122.014 120.570 0.086 0.000 2.605 324 I HA 0.354 4.489 4.170 -0.059 0.000 0.276 324 I C -0.695 175.379 176.117 -0.072 0.000 1.161 324 I CA -0.609 60.641 61.300 -0.084 0.000 1.064 324 I CB 0.857 38.732 38.000 -0.208 0.000 1.238 324 I HN 0.759 nan 8.210 nan 0.000 0.487 325 A N 4.294 127.069 122.820 -0.074 0.000 2.507 325 A HA 0.703 4.988 4.320 -0.059 0.000 0.235 325 A C 0.171 177.697 177.584 -0.097 0.000 1.070 325 A CA 0.410 52.403 52.037 -0.074 0.000 0.768 325 A CB 0.289 19.231 19.000 -0.097 0.000 1.011 325 A HN 0.676 nan 8.150 nan 0.000 0.502 326 S N 0.281 115.950 115.700 -0.051 0.000 2.615 326 S HA 0.417 4.851 4.470 -0.059 0.000 0.268 326 S C -0.813 173.746 174.600 -0.069 0.000 1.146 326 S CA -0.845 57.300 58.200 -0.092 0.000 0.818 326 S CB 0.920 64.047 63.200 -0.121 0.000 1.111 326 S HN 0.847 nan 8.310 nan 0.000 0.465 327 Q N -0.525 119.184 119.800 -0.152 0.000 2.317 327 Q HA 0.653 4.958 4.340 -0.059 0.000 0.229 327 Q C 0.042 175.843 176.000 -0.332 0.000 0.984 327 Q CA -0.247 55.447 55.803 -0.182 0.000 0.911 327 Q CB 1.066 29.680 28.738 -0.208 0.000 1.217 327 Q HN 0.922 nan 8.270 nan 0.000 0.501 328 G N -0.943 107.631 108.800 -0.377 0.000 2.680 328 G HA2 0.366 4.291 3.960 -0.059 0.000 0.290 328 G HA3 0.366 4.291 3.960 -0.059 0.000 0.290 328 G C -0.342 174.319 174.900 -0.399 0.000 1.355 328 G CA -0.339 44.305 45.100 -0.759 0.000 0.903 328 G HN 1.138 nan 8.290 nan 0.000 0.474 329 c N -1.471 116.886 118.600 -0.405 0.000 3.467 329 c HA -0.128 4.406 4.570 -0.059 0.000 0.268 329 c C 0.363 174.349 174.090 -0.174 0.000 1.451 329 c CA -0.842 55.385 56.329 -0.170 0.000 2.039 329 c CB -2.947 39.588 42.510 0.043 0.000 1.342 329 c HN 0.717 nan 8.230 nan 0.000 0.574 330 L N 0.717 121.798 121.223 -0.237 0.000 2.262 330 L HA 0.371 4.676 4.340 -0.059 0.000 0.288 330 L C 1.414 178.203 176.870 -0.136 0.000 1.035 330 L CA 0.370 55.109 54.840 -0.168 0.000 0.820 330 L CB 0.541 42.493 42.059 -0.177 0.000 1.204 330 L HN 0.461 nan 8.230 nan 0.000 0.424 331 E N 3.275 123.421 120.200 -0.091 0.000 2.086 331 E HA -0.246 4.068 4.350 -0.059 0.000 0.200 331 E C 1.186 177.763 176.600 -0.037 0.000 1.012 331 E CA 1.443 57.810 56.400 -0.054 0.000 0.812 331 E CB 0.164 29.844 29.700 -0.033 0.000 0.743 331 E HN 0.835 nan 8.360 nan 0.000 0.453 332 A N 0.126 122.920 122.820 -0.042 0.000 2.150 332 A HA -0.004 4.281 4.320 -0.059 0.000 0.220 332 A C 0.400 177.966 177.584 -0.030 0.000 1.356 332 A CA 1.025 53.047 52.037 -0.026 0.000 1.145 332 A CB -0.284 18.701 19.000 -0.026 0.000 0.826 332 A HN 0.240 nan 8.150 nan 0.000 0.524 333 T N -2.818 111.709 114.554 -0.045 0.000 4.440 333 T HA 0.022 4.337 4.350 -0.059 0.000 0.320 333 T C 1.052 175.717 174.700 -0.059 0.000 0.880 333 T CA 0.290 62.359 62.100 -0.051 0.000 0.813 333 T CB -0.999 67.813 68.868 -0.093 0.000 1.037 333 T HN 0.716 nan 8.240 nan 0.000 0.588 334 V N 0.619 120.510 119.914 -0.038 0.000 2.490 334 V HA -0.149 3.935 4.120 -0.059 0.000 0.250 334 V C 1.744 177.925 176.094 0.144 0.000 1.061 334 V CA 1.919 64.194 62.300 -0.042 0.000 1.064 334 V CB -0.725 31.117 31.823 0.033 0.000 0.670 334 V HN 0.349 nan 8.190 nan 0.000 0.461 335 N N 0.811 119.637 118.700 0.209 0.000 2.354 335 N HA -0.053 4.652 4.740 -0.059 0.000 0.179 335 N C 1.343 176.983 175.510 0.216 0.000 1.021 335 N CA 1.303 54.532 53.050 0.298 0.000 0.887 335 N CB -0.465 38.149 38.487 0.210 0.000 0.974 335 N HN 0.524 nan 8.380 nan 0.000 0.437 336 D N 0.200 120.661 120.400 0.102 0.000 2.117 336 D HA -0.116 4.488 4.640 -0.059 0.000 0.198 336 D C 1.487 177.780 176.300 -0.011 0.000 0.982 336 D CA 0.618 54.639 54.000 0.035 0.000 0.828 336 D CB -0.405 40.378 40.800 -0.029 0.000 0.967 336 D HN 0.178 nan 8.370 nan 0.000 0.464 337 F N -0.281 119.538 119.950 -0.218 0.000 2.102 337 F HA -0.151 4.339 4.527 -0.061 0.000 0.298 337 F C 1.810 177.410 175.800 -0.335 0.000 1.105 337 F CA 1.422 59.172 58.000 -0.417 0.000 1.239 337 F CB -0.431 38.106 39.000 -0.772 0.000 0.991 337 F HN -0.008 nan 8.300 nan 0.000 0.474 338 W N -0.006 121.461 121.300 0.277 0.000 2.678 338 W HA -0.060 4.566 4.660 -0.056 0.000 0.256 338 W C 2.419 179.160 176.519 0.370 0.000 1.280 338 W CA 0.643 58.184 57.345 0.327 0.000 1.345 338 W CB -0.280 29.426 29.460 0.410 0.000 1.118 338 W HN 0.147 nan 8.180 nan 0.000 0.629 339 Q N 0.737 120.832 119.800 0.491 0.000 2.123 339 Q HA -0.129 4.175 4.340 -0.059 0.000 0.196 339 Q C 2.092 178.248 176.000 0.259 0.000 0.958 339 Q CA 1.728 57.850 55.803 0.532 0.000 0.841 339 Q CB -0.641 28.279 28.738 0.303 0.000 0.915 339 Q HN 0.346 nan 8.270 nan 0.000 0.455 340 M N -0.278 119.334 119.600 0.020 0.000 2.065 340 M HA -0.147 4.298 4.480 -0.059 0.000 0.259 340 M C 1.930 178.138 176.300 -0.154 0.000 1.069 340 M CA 2.172 57.385 55.300 -0.145 0.000 1.110 340 M CB -0.296 32.084 32.600 -0.366 0.000 1.328 340 M HN 0.324 nan 8.290 nan 0.000 0.405 341 A N 0.177 122.861 122.820 -0.227 0.000 1.902 341 A HA -0.231 4.053 4.320 -0.059 0.000 0.217 341 A C 2.079 179.683 177.584 0.033 0.000 1.181 341 A CA 1.511 53.470 52.037 -0.130 0.000 0.623 341 A CB -1.542 17.402 19.000 -0.093 0.000 0.818 341 A HN 0.916 nan 8.150 nan 0.000 0.443 342 W N 1.293 122.560 121.300 -0.054 0.000 2.378 342 W HA -0.219 4.405 4.660 -0.059 0.000 0.313 342 W C 2.445 178.909 176.519 -0.090 0.000 1.197 342 W CA 2.106 59.326 57.345 -0.207 0.000 1.304 342 W CB -0.317 28.663 29.460 -0.800 0.000 1.148 342 W HN 0.690 nan 8.180 nan 0.000 0.494 343 Q N -0.161 119.695 119.800 0.094 0.000 2.224 343 Q HA -0.176 4.128 4.340 -0.059 0.000 0.203 343 Q C 0.996 176.963 176.000 -0.055 0.000 0.970 343 Q CA 1.382 57.212 55.803 0.047 0.000 0.865 343 Q CB -0.546 28.287 28.738 0.159 0.000 0.922 343 Q HN 0.153 nan 8.270 nan 0.000 0.445 344 E N 1.149 121.304 120.200 -0.074 0.000 2.465 344 E HA -0.007 4.307 4.350 -0.059 0.000 0.191 344 E C -0.144 176.388 176.600 -0.114 0.000 1.053 344 E CA 0.065 56.428 56.400 -0.062 0.000 0.869 344 E CB -0.315 29.349 29.700 -0.060 0.000 0.977 344 E HN 0.506 nan 8.360 nan 0.000 0.483 345 N N 0.954 119.523 118.700 -0.218 0.000 2.701 345 N HA -0.193 4.512 4.740 -0.059 0.000 0.250 345 N C -1.008 174.417 175.510 -0.141 0.000 1.046 345 N CA 0.615 53.507 53.050 -0.262 0.000 0.733 345 N CB -0.944 37.413 38.487 -0.217 0.000 0.973 345 N HN -0.100 nan 8.380 nan 0.000 0.541 346 S N -0.345 115.296 115.700 -0.099 0.000 2.549 346 S HA 0.252 4.687 4.470 -0.059 0.000 0.279 346 S C 1.239 175.861 174.600 0.037 0.000 1.321 346 S CA -0.439 57.745 58.200 -0.026 0.000 1.054 346 S CB 1.114 64.295 63.200 -0.031 0.000 0.899 346 S HN 0.297 nan 8.310 nan 0.000 0.497 347 R N 1.455 122.008 120.500 0.088 0.000 2.316 347 R HA 0.296 4.601 4.340 -0.059 0.000 0.201 347 R C -0.430 176.045 176.300 0.291 0.000 0.888 347 R CA 0.269 56.471 56.100 0.171 0.000 1.041 347 R CB 0.022 30.446 30.300 0.206 0.000 1.115 347 R HN 0.428 nan 8.270 nan 0.000 0.559 348 V N 1.689 121.748 119.914 0.242 0.000 2.487 348 V HA 0.464 4.549 4.120 -0.059 0.000 0.298 348 V C -0.296 175.918 176.094 0.200 0.000 1.028 348 V CA -0.986 61.481 62.300 0.279 0.000 0.860 348 V CB 2.176 34.088 31.823 0.148 0.000 0.991 348 V HN -0.111 nan 8.190 nan 0.000 0.427 349 I N 3.901 124.623 120.570 0.253 0.000 2.607 349 I HA 0.552 4.687 4.170 -0.059 0.000 0.305 349 I C -0.153 175.983 176.117 0.031 0.000 0.995 349 I CA -0.425 60.994 61.300 0.198 0.000 1.148 349 I CB 2.249 40.475 38.000 0.377 0.000 1.323 349 I HN 0.365 nan 8.210 nan 0.000 0.461 350 V N 5.669 125.565 119.914 -0.030 0.000 2.383 350 V HA 0.271 4.355 4.120 -0.059 0.000 0.261 350 V C -0.102 175.918 176.094 -0.124 0.000 0.987 350 V CA -0.484 61.767 62.300 -0.080 0.000 0.853 350 V CB 0.624 32.387 31.823 -0.100 0.000 1.095 350 V HN 0.719 nan 8.190 nan 0.000 0.461 351 M N 2.548 122.022 119.600 -0.210 0.000 2.341 351 M HA 0.162 4.606 4.480 -0.059 0.000 0.336 351 M C 0.610 176.925 176.300 0.026 0.000 1.489 351 M CA 0.439 55.572 55.300 -0.278 0.000 1.278 351 M CB 0.453 33.033 32.600 -0.034 0.000 1.657 351 M HN 0.498 nan 8.290 nan 0.000 0.455 352 T N 2.729 117.267 114.554 -0.026 0.000 3.473 352 T HA 0.092 4.406 4.350 -0.059 0.000 0.247 352 T C 0.115 174.831 174.700 0.026 0.000 1.010 352 T CA 0.199 62.313 62.100 0.024 0.000 0.940 352 T CB -0.631 68.118 68.868 -0.198 0.000 1.068 352 T HN 0.758 nan 8.240 nan 0.000 0.604 353 T N 1.079 115.703 114.554 0.118 0.000 2.889 353 T HA 0.476 4.791 4.350 -0.059 0.000 0.315 353 T C -0.223 174.603 174.700 0.210 0.000 1.291 353 T CA -1.152 61.035 62.100 0.145 0.000 1.028 353 T CB 1.435 70.361 68.868 0.096 0.000 1.235 353 T HN 0.429 nan 8.240 nan 0.000 0.491 354 R N 1.676 122.290 120.500 0.190 0.000 2.650 354 R HA 0.596 4.901 4.340 -0.059 0.000 0.232 354 R C 0.251 176.659 176.300 0.180 0.000 1.247 354 R CA -0.851 55.363 56.100 0.189 0.000 1.061 354 R CB 0.250 30.638 30.300 0.147 0.000 1.279 354 R HN 0.582 nan 8.270 nan 0.000 0.549 355 E N 0.034 120.324 120.200 0.150 0.000 2.231 355 E HA 0.274 4.589 4.350 -0.059 0.000 0.277 355 E C -1.159 175.483 176.600 0.069 0.000 0.999 355 E CA -0.817 55.644 56.400 0.102 0.000 0.827 355 E CB 1.421 31.173 29.700 0.087 0.000 1.101 355 E HN 0.375 nan 8.360 nan 0.000 0.393 356 V N 4.512 124.453 119.914 0.044 0.000 2.703 356 V HA 0.081 4.166 4.120 -0.059 0.000 0.290 356 V C 0.089 176.191 176.094 0.014 0.000 1.035 356 V CA -0.462 61.858 62.300 0.032 0.000 1.185 356 V CB 0.634 32.480 31.823 0.038 0.000 1.178 356 V HN 0.769 nan 8.190 nan 0.000 0.562 357 E N 1.286 121.490 120.200 0.006 0.000 2.478 357 E HA -0.062 4.253 4.350 -0.059 0.000 0.198 357 E C 0.589 177.189 176.600 -0.000 0.000 1.046 357 E CA -0.086 56.311 56.400 -0.005 0.000 0.870 357 E CB -0.011 29.683 29.700 -0.011 0.000 0.818 357 E HN 0.812 nan 8.360 nan 0.000 0.527 358 K N 0.323 120.727 120.400 0.006 0.000 2.403 358 K HA -0.289 3.996 4.320 -0.059 0.000 0.244 358 K C 0.970 177.572 176.600 0.003 0.000 1.095 358 K CA 0.374 56.665 56.287 0.006 0.000 1.146 358 K CB -1.299 31.206 32.500 0.008 0.000 0.784 358 K HN 0.240 nan 8.250 nan 0.000 0.504 359 G N 3.666 112.468 108.800 0.003 0.000 3.327 359 G HA2 -0.507 3.417 3.960 -0.059 0.000 0.227 359 G HA3 -0.507 3.417 3.960 -0.059 0.000 0.227 359 G C 0.956 175.856 174.900 -0.001 0.000 1.287 359 G CA 1.350 46.451 45.100 0.002 0.000 0.953 359 G HN 0.895 nan 8.290 nan 0.000 0.549 360 R N -0.144 120.354 120.500 -0.002 0.000 2.242 360 R HA 0.485 4.789 4.340 -0.059 0.000 0.138 360 R C 0.872 177.166 176.300 -0.011 0.000 2.004 360 R CA 0.758 56.854 56.100 -0.006 0.000 1.618 360 R CB -0.110 30.186 30.300 -0.006 0.000 1.371 360 R HN 0.903 nan 8.270 nan 0.000 0.480 361 N N -0.022 118.670 118.700 -0.014 0.000 2.657 361 N HA 0.048 4.753 4.740 -0.059 0.000 0.234 361 N C -0.002 175.492 175.510 -0.026 0.000 1.433 361 N CA -0.310 52.727 53.050 -0.023 0.000 1.078 361 N CB 0.876 39.344 38.487 -0.031 0.000 1.508 361 N HN 0.341 nan 8.380 nan 0.000 0.547 362 K N 0.020 120.412 120.400 -0.014 0.000 2.015 362 K HA -0.148 4.136 4.320 -0.059 0.000 0.216 362 K C -0.196 176.389 176.600 -0.025 0.000 1.052 362 K CA 1.686 57.965 56.287 -0.013 0.000 0.937 362 K CB -0.222 32.285 32.500 0.012 0.000 0.719 362 K HN 0.451 nan 8.250 nan 0.000 0.446 363 c N 1.674 120.269 118.600 -0.008 0.000 2.335 363 c HA 0.600 5.135 4.570 -0.059 0.000 0.318 363 c C -0.794 173.283 174.090 -0.022 0.000 1.150 363 c CA -0.919 55.409 56.329 -0.002 0.000 1.466 363 c CB 0.263 42.800 42.510 0.046 0.000 2.024 363 c HN 0.338 nan 8.230 nan 0.000 0.429 364 V N 8.436 128.314 119.914 -0.060 0.000 2.667 364 V HA 0.668 4.752 4.120 -0.059 0.000 0.308 364 V C -1.973 173.993 176.094 -0.214 0.000 1.048 364 V CA -1.818 60.419 62.300 -0.106 0.000 0.928 364 V CB 2.689 34.459 31.823 -0.088 0.000 1.004 364 V HN 0.789 nan 8.190 nan 0.000 0.444 365 P HA 0.087 nan 4.420 nan 0.000 0.268 365 P C -1.145 175.713 177.300 -0.736 0.000 1.204 365 P CA 0.412 62.943 63.100 -0.947 0.000 0.768 365 P CB 0.030 31.231 31.700 -0.832 0.000 0.842 366 Y N 0.642 120.304 120.300 -1.064 0.000 2.716 366 Y HA 0.508 5.022 4.550 -0.060 0.000 0.260 366 Y C -0.519 175.280 175.900 -0.168 0.000 1.141 366 Y CA -1.363 56.433 58.100 -0.507 0.000 1.168 366 Y CB -0.548 37.624 38.460 -0.479 0.000 1.189 366 Y HN 0.299 nan 8.280 nan 0.000 0.549 367 W N -0.711 120.567 121.300 -0.037 0.000 2.992 367 W HA 0.879 5.503 4.660 -0.061 0.000 0.342 367 W C -2.814 173.756 176.519 0.085 0.000 1.176 367 W CA -2.607 54.746 57.345 0.014 0.000 1.118 367 W CB 0.021 29.369 29.460 -0.187 0.000 1.457 367 W HN -0.250 nan 8.180 nan 0.000 0.573 368 P HA 0.333 nan 4.420 nan 0.000 0.322 368 P C -0.729 176.705 177.300 0.222 0.000 1.414 368 P CA 0.526 63.754 63.100 0.213 0.000 0.876 368 P CB 0.605 32.378 31.700 0.121 0.000 2.176 369 E N -1.494 118.778 120.200 0.121 0.000 2.413 369 E HA 0.316 4.630 4.350 -0.059 0.000 0.277 369 E C -1.121 175.498 176.600 0.032 0.000 0.958 369 E CA -0.919 55.532 56.400 0.084 0.000 0.779 369 E CB 1.890 31.627 29.700 0.062 0.000 1.278 369 E HN -0.025 nan 8.360 nan 0.000 0.456 370 V N 0.835 120.752 119.914 0.004 0.000 2.726 370 V HA 0.193 4.277 4.120 -0.059 0.000 0.304 370 V C 1.455 177.546 176.094 -0.006 0.000 1.115 370 V CA 1.045 63.336 62.300 -0.016 0.000 1.264 370 V CB -0.592 31.219 31.823 -0.019 0.000 0.867 370 V HN 0.944 nan 8.190 nan 0.000 0.498 371 G N 2.980 111.773 108.800 -0.011 0.000 2.168 371 G HA2 -0.283 3.642 3.960 -0.059 0.000 0.257 371 G HA3 -0.283 3.642 3.960 -0.059 0.000 0.257 371 G C -0.255 174.641 174.900 -0.008 0.000 0.997 371 G CA 0.527 45.622 45.100 -0.009 0.000 0.708 371 G HN 0.690 nan 8.290 nan 0.000 0.520 372 M N 0.640 120.238 119.600 -0.003 0.000 2.227 372 M HA 0.478 4.922 4.480 -0.059 0.000 0.335 372 M C 0.093 176.388 176.300 -0.009 0.000 1.053 372 M CA -0.678 54.621 55.300 -0.002 0.000 0.973 372 M CB 1.870 34.480 32.600 0.016 0.000 1.623 372 M HN 0.373 nan 8.290 nan 0.000 0.434 373 Q N 3.405 123.187 119.800 -0.030 0.000 2.290 373 Q HA 0.724 5.029 4.340 -0.059 0.000 0.259 373 Q C -0.919 175.029 176.000 -0.088 0.000 0.941 373 Q CA -0.884 54.889 55.803 -0.051 0.000 0.912 373 Q CB 2.090 30.794 28.738 -0.057 0.000 1.244 373 Q HN 0.671 nan 8.270 nan 0.000 0.441 374 R N 1.817 122.241 120.500 -0.127 0.000 2.750 374 R HA 0.756 5.061 4.340 -0.059 0.000 0.281 374 R C -1.639 174.372 176.300 -0.482 0.000 0.972 374 R CA -0.366 55.556 56.100 -0.297 0.000 0.912 374 R CB 2.227 32.351 30.300 -0.293 0.000 1.187 374 R HN 0.815 nan 8.270 nan 0.000 0.464 375 A N 3.100 125.570 122.820 -0.584 0.000 2.312 375 A HA 0.571 4.856 4.320 -0.059 0.000 0.326 375 A C -1.564 175.579 177.584 -0.734 0.000 1.172 375 A CA -0.402 51.345 52.037 -0.483 0.000 0.821 375 A CB 0.533 19.368 19.000 -0.274 0.000 1.166 375 A HN 0.735 nan 8.150 nan 0.000 0.493 376 Y N 1.682 121.946 120.300 -0.059 0.000 2.344 376 Y HA 0.480 4.996 4.550 -0.058 0.000 0.328 376 Y C 1.085 176.991 175.900 0.010 0.000 1.067 376 Y CA 0.314 58.434 58.100 0.032 0.000 1.247 376 Y CB 1.645 40.169 38.460 0.107 0.000 1.113 376 Y HN 1.430 nan 8.280 nan 0.000 0.465 377 G N 3.727 112.572 108.800 0.074 0.000 2.583 377 G HA2 -0.325 3.599 3.960 -0.059 0.000 0.292 377 G HA3 -0.325 3.599 3.960 -0.059 0.000 0.292 377 G C -1.740 173.041 174.900 -0.198 0.000 1.203 377 G CA 0.189 45.258 45.100 -0.051 0.000 0.987 377 G HN 0.514 nan 8.290 nan 0.000 0.554 378 P HA 0.241 nan 4.420 nan 0.000 0.245 378 P C -0.151 176.787 177.300 -0.604 0.000 1.212 378 P CA 0.898 63.652 63.100 -0.576 0.000 0.774 378 P CB -0.025 31.216 31.700 -0.765 0.000 0.999 379 Y N -0.755 119.451 120.300 -0.156 0.000 2.485 379 Y HA 0.520 5.035 4.550 -0.059 0.000 0.345 379 Y C 0.726 176.517 175.900 -0.182 0.000 0.998 379 Y CA -1.389 56.564 58.100 -0.244 0.000 1.059 379 Y CB 1.676 39.980 38.460 -0.259 0.000 1.234 379 Y HN -0.286 nan 8.280 nan 0.000 0.461 380 S N 1.512 117.185 115.700 -0.046 0.000 2.473 380 S HA 0.700 5.134 4.470 -0.059 0.000 0.307 380 S C -1.449 173.082 174.600 -0.115 0.000 1.094 380 S CA -0.629 57.507 58.200 -0.108 0.000 1.070 380 S CB 1.490 64.622 63.200 -0.114 0.000 1.019 380 S HN 0.540 nan 8.310 nan 0.000 0.480 381 V N 3.838 123.679 119.914 -0.121 0.000 2.555 381 V HA 0.806 4.891 4.120 -0.059 0.000 0.302 381 V C -0.035 176.023 176.094 -0.061 0.000 1.038 381 V CA -0.096 62.114 62.300 -0.149 0.000 0.887 381 V CB 2.137 33.744 31.823 -0.360 0.000 0.991 381 V HN 1.206 nan 8.190 nan 0.000 0.434 382 T N 2.290 116.809 114.554 -0.058 0.000 2.856 382 T HA 0.456 4.771 4.350 -0.059 0.000 0.283 382 T C -0.495 174.185 174.700 -0.033 0.000 1.008 382 T CA -0.775 61.303 62.100 -0.035 0.000 0.997 382 T CB 1.448 70.291 68.868 -0.042 0.000 0.992 382 T HN 0.537 nan 8.240 nan 0.000 0.454 383 N N 1.784 120.475 118.700 -0.016 0.000 2.420 383 N HA 0.211 4.915 4.740 -0.059 0.000 0.249 383 N C 0.191 175.664 175.510 -0.062 0.000 1.033 383 N CA -0.823 52.203 53.050 -0.041 0.000 0.944 383 N CB 0.309 38.787 38.487 -0.015 0.000 1.113 383 N HN 0.730 nan 8.380 nan 0.000 0.502 384 C N 2.265 121.510 119.300 -0.092 0.000 2.625 384 C HA 0.565 4.990 4.460 -0.059 0.000 0.285 384 C C 0.975 175.906 174.990 -0.098 0.000 1.279 384 C CA -0.102 58.871 59.018 -0.076 0.000 1.698 384 C CB -1.448 26.248 27.740 -0.072 0.000 1.821 384 C HN 0.835 nan 8.230 nan 0.000 0.600 385 G N 1.913 110.617 108.800 -0.160 0.000 2.957 385 G HA2 0.119 4.044 3.960 -0.059 0.000 0.636 385 G HA3 0.119 4.044 3.960 -0.059 0.000 0.636 385 G C -0.981 173.651 174.900 -0.447 0.000 1.401 385 G CA -0.882 44.071 45.100 -0.244 0.000 0.941 385 G HN 0.546 nan 8.290 nan 0.000 0.610 386 E N 1.793 121.798 120.200 -0.326 0.000 2.115 386 E HA 0.536 4.850 4.350 -0.059 0.000 0.282 386 E C -0.684 175.792 176.600 -0.206 0.000 0.987 386 E CA -1.053 55.164 56.400 -0.305 0.000 0.797 386 E CB 1.081 30.656 29.700 -0.209 0.000 1.086 386 E HN 0.441 nan 8.360 nan 0.000 0.397 387 H N 3.666 122.721 119.070 -0.026 0.000 2.726 387 H HA 0.164 4.684 4.556 -0.059 0.000 0.244 387 H C -0.638 174.682 175.328 -0.013 0.000 1.669 387 H CA -0.859 55.183 56.048 -0.010 0.000 1.293 387 H CB -0.508 29.261 29.762 0.012 0.000 1.640 387 H HN 0.596 nan 8.280 nan 0.000 0.553 388 D N 0.737 121.177 120.400 0.066 0.000 2.232 388 D HA 0.204 4.809 4.640 -0.059 0.000 0.242 388 D C 0.802 177.064 176.300 -0.063 0.000 1.330 388 D CA 0.428 54.426 54.000 -0.004 0.000 0.954 388 D CB 0.676 41.460 40.800 -0.026 0.000 1.202 388 D HN 0.348 nan 8.370 nan 0.000 0.530 389 T N -2.408 112.057 114.554 -0.149 0.000 2.669 389 T HA 0.150 4.465 4.350 -0.059 0.000 0.302 389 T C 0.704 175.272 174.700 -0.220 0.000 1.659 389 T CA -0.574 61.386 62.100 -0.234 0.000 0.979 389 T CB 0.646 69.221 68.868 -0.489 0.000 1.895 389 T HN 0.234 nan 8.240 nan 0.000 0.466 390 T N 0.668 115.085 114.554 -0.230 0.000 3.023 390 T HA 0.026 4.340 4.350 -0.059 0.000 0.266 390 T C 1.059 175.632 174.700 -0.211 0.000 1.093 390 T CA 1.226 63.222 62.100 -0.173 0.000 1.129 390 T CB -0.090 68.702 68.868 -0.127 0.000 0.899 390 T HN 0.402 nan 8.240 nan 0.000 0.491 391 E N -0.459 119.542 120.200 -0.332 0.000 2.406 391 E HA 0.155 4.469 4.350 -0.059 0.000 0.204 391 E C -0.227 176.049 176.600 -0.541 0.000 0.820 391 E CA 0.190 56.334 56.400 -0.427 0.000 1.136 391 E CB 0.505 29.957 29.700 -0.413 0.000 1.129 391 E HN 0.669 nan 8.360 nan 0.000 0.530 392 Y N 0.235 120.292 120.300 -0.404 0.000 2.391 392 Y HA 0.657 5.171 4.550 -0.059 0.000 0.341 392 Y C -0.053 175.803 175.900 -0.073 0.000 0.965 392 Y CA -1.254 56.646 58.100 -0.333 0.000 1.067 392 Y CB 1.505 39.718 38.460 -0.411 0.000 1.199 392 Y HN -0.320 nan 8.280 nan 0.000 0.450 393 K N 3.320 123.807 120.400 0.146 0.000 2.362 393 K HA 0.691 4.976 4.320 -0.059 0.000 0.245 393 K C -1.606 175.093 176.600 0.164 0.000 1.040 393 K CA -1.011 55.332 56.287 0.092 0.000 0.961 393 K CB 1.015 33.512 32.500 -0.006 0.000 1.252 393 K HN 0.973 nan 8.250 nan 0.000 0.503 394 L N 1.896 123.127 121.223 0.013 0.000 2.752 394 L HA 0.335 4.640 4.340 -0.059 0.000 0.257 394 L C -1.506 175.253 176.870 -0.186 0.000 0.968 394 L CA -0.451 54.330 54.840 -0.099 0.000 0.953 394 L CB 1.103 43.059 42.059 -0.171 0.000 1.286 394 L HN 0.623 nan 8.230 nan 0.000 0.443 395 R N 1.788 122.163 120.500 -0.208 0.000 2.297 395 R HA 0.490 4.794 4.340 -0.059 0.000 0.308 395 R C -0.120 176.073 176.300 -0.177 0.000 1.029 395 R CA -0.399 55.528 56.100 -0.288 0.000 0.929 395 R CB 1.292 31.311 30.300 -0.470 0.000 1.046 395 R HN 0.542 nan 8.270 nan 0.000 0.461 396 T N 1.743 116.174 114.554 -0.204 0.000 2.762 396 T HA 0.498 4.813 4.350 -0.059 0.000 0.303 396 T C -0.067 174.507 174.700 -0.211 0.000 0.977 396 T CA -0.851 61.130 62.100 -0.199 0.000 0.961 396 T CB 0.081 68.871 68.868 -0.131 0.000 0.944 396 T HN 0.275 nan 8.240 nan 0.000 0.481 397 L N 2.577 123.672 121.223 -0.213 0.000 2.346 397 L HA 0.585 4.890 4.340 -0.059 0.000 0.274 397 L C 0.017 176.792 176.870 -0.158 0.000 1.007 397 L CA -1.156 53.604 54.840 -0.133 0.000 0.818 397 L CB 1.866 43.909 42.059 -0.026 0.000 1.284 397 L HN 0.467 nan 8.230 nan 0.000 0.424 398 Q N 2.678 122.412 119.800 -0.111 0.000 2.341 398 Q HA 0.518 4.822 4.340 -0.059 0.000 0.268 398 Q C -1.114 174.859 176.000 -0.044 0.000 1.013 398 Q CA -0.652 55.103 55.803 -0.080 0.000 0.798 398 Q CB 2.964 31.662 28.738 -0.067 0.000 1.253 398 Q HN 0.429 nan 8.270 nan 0.000 0.457 399 V N 1.842 121.765 119.914 0.015 0.000 2.394 399 V HA 0.558 4.642 4.120 -0.059 0.000 0.282 399 V C 0.072 176.240 176.094 0.123 0.000 1.031 399 V CA -0.435 61.883 62.300 0.029 0.000 0.881 399 V CB 1.456 33.339 31.823 0.100 0.000 0.982 399 V HN 0.810 nan 8.190 nan 0.000 0.451 400 S N 6.464 122.139 115.700 -0.041 0.000 2.549 400 S HA 0.705 5.140 4.470 -0.059 0.000 0.280 400 S C -3.106 171.344 174.600 -0.249 0.000 1.109 400 S CA -1.567 56.578 58.200 -0.091 0.000 0.905 400 S CB 2.795 65.989 63.200 -0.010 0.000 1.081 400 S HN 0.513 nan 8.310 nan 0.000 0.477 401 P HA 0.219 nan 4.420 nan 0.000 0.275 401 P C 0.785 178.005 177.300 -0.132 0.000 1.227 401 P CA -0.418 62.535 63.100 -0.245 0.000 0.781 401 P CB 0.596 32.145 31.700 -0.252 0.000 0.906 402 L N 1.710 122.855 121.223 -0.129 0.000 2.187 402 L HA -0.217 4.088 4.340 -0.059 0.000 0.213 402 L C 2.231 179.055 176.870 -0.077 0.000 1.100 402 L CA 1.868 56.646 54.840 -0.103 0.000 0.765 402 L CB -0.878 41.111 42.059 -0.117 0.000 0.904 402 L HN 0.466 nan 8.230 nan 0.000 0.437 403 D N -0.919 119.435 120.400 -0.076 0.000 2.085 403 D HA -0.150 4.454 4.640 -0.059 0.000 0.199 403 D C 0.761 177.047 176.300 -0.023 0.000 0.981 403 D CA 0.777 54.751 54.000 -0.044 0.000 0.834 403 D CB -0.403 40.377 40.800 -0.033 0.000 0.992 403 D HN 0.253 nan 8.370 nan 0.000 0.457 404 N N -0.377 118.314 118.700 -0.015 0.000 2.457 404 N HA 0.408 5.113 4.740 -0.059 0.000 0.250 404 N C 0.612 176.124 175.510 0.004 0.000 0.982 404 N CA -0.199 52.859 53.050 0.013 0.000 0.941 404 N CB 1.679 40.199 38.487 0.056 0.000 1.120 404 N HN 0.151 nan 8.380 nan 0.000 0.505 405 G N 1.288 110.090 108.800 0.002 0.000 2.662 405 G HA2 -0.092 3.833 3.960 -0.059 0.000 0.212 405 G HA3 -0.092 3.833 3.960 -0.059 0.000 0.212 405 G C 0.623 175.534 174.900 0.018 0.000 1.141 405 G CA 0.082 45.181 45.100 -0.001 0.000 0.797 405 G HN 0.535 nan 8.290 nan 0.000 0.531 406 D N 0.208 120.625 120.400 0.028 0.000 2.355 406 D HA 0.001 4.606 4.640 -0.059 0.000 0.218 406 D C 1.011 177.345 176.300 0.057 0.000 1.004 406 D CA 0.034 54.056 54.000 0.035 0.000 0.880 406 D CB 0.636 41.455 40.800 0.030 0.000 0.911 406 D HN 0.251 nan 8.370 nan 0.000 0.528 407 L N 1.873 123.144 121.223 0.079 0.000 2.648 407 L HA 0.221 4.526 4.340 -0.059 0.000 0.238 407 L C -0.208 176.762 176.870 0.168 0.000 1.316 407 L CA -0.390 54.529 54.840 0.131 0.000 1.241 407 L CB -0.131 42.038 42.059 0.184 0.000 1.499 407 L HN -0.214 nan 8.230 nan 0.000 0.411 408 I N 1.497 122.133 120.570 0.110 0.000 2.634 408 I HA 0.253 4.388 4.170 -0.059 0.000 0.284 408 I C -0.060 176.124 176.117 0.111 0.000 1.124 408 I CA 0.366 61.727 61.300 0.102 0.000 1.417 408 I CB 0.392 38.422 38.000 0.050 0.000 1.396 408 I HN 0.432 nan 8.210 nan 0.000 0.571 409 R N 5.298 125.870 120.500 0.119 0.000 2.621 409 R HA 0.360 4.664 4.340 -0.059 0.000 0.284 409 R C -1.254 175.044 176.300 -0.003 0.000 0.998 409 R CA -0.764 55.378 56.100 0.070 0.000 0.895 409 R CB 1.470 31.832 30.300 0.104 0.000 1.195 409 R HN 0.629 nan 8.270 nan 0.000 0.450 410 E N 4.394 124.538 120.200 -0.092 0.000 2.114 410 E HA 0.260 4.575 4.350 -0.059 0.000 0.266 410 E C -1.021 175.338 176.600 -0.401 0.000 0.896 410 E CA -0.721 55.511 56.400 -0.280 0.000 0.750 410 E CB 1.111 30.563 29.700 -0.413 0.000 1.121 410 E HN 0.362 nan 8.360 nan 0.000 0.413 411 I N 3.609 124.010 120.570 -0.281 0.000 2.412 411 I HA 0.264 4.398 4.170 -0.059 0.000 0.296 411 I C -0.749 175.241 176.117 -0.212 0.000 0.987 411 I CA -0.397 60.826 61.300 -0.130 0.000 1.180 411 I CB 0.908 39.026 38.000 0.196 0.000 1.340 411 I HN 0.386 nan 8.210 nan 0.000 0.455 412 W N 5.345 126.772 121.300 0.211 0.000 2.311 412 W HA 0.309 4.933 4.660 -0.060 0.000 0.317 412 W C 0.235 176.926 176.519 0.286 0.000 1.065 412 W CA -0.490 56.979 57.345 0.207 0.000 1.364 412 W CB 0.152 29.778 29.460 0.278 0.000 1.233 412 W HN 0.384 nan 8.180 nan 0.000 0.409 413 H N 3.643 122.859 119.070 0.242 0.000 2.640 413 H HA 0.157 4.678 4.556 -0.058 0.000 0.297 413 H C -1.205 174.191 175.328 0.113 0.000 1.073 413 H CA -0.593 55.571 56.048 0.194 0.000 1.305 413 H CB 0.350 30.139 29.762 0.045 0.000 1.404 413 H HN 0.507 nan 8.280 nan 0.000 0.459 414 Y N 4.697 124.943 120.300 -0.089 0.000 2.888 414 Y HA 0.068 4.583 4.550 -0.059 0.000 0.341 414 Y C 1.024 177.067 175.900 0.240 0.000 1.241 414 Y CA -0.425 57.727 58.100 0.087 0.000 1.440 414 Y CB 0.384 38.767 38.460 -0.129 0.000 1.517 414 Y HN 0.577 nan 8.280 nan 0.000 0.518 415 Q N 1.730 121.659 119.800 0.216 0.000 2.337 415 Q HA 0.001 4.306 4.340 -0.059 0.000 0.270 415 Q C -1.417 174.716 176.000 0.221 0.000 1.002 415 Q CA -0.204 55.750 55.803 0.251 0.000 0.888 415 Q CB 0.617 29.551 28.738 0.325 0.000 1.222 415 Q HN 0.628 nan 8.270 nan 0.000 0.400 416 Y N 5.586 125.864 120.300 -0.036 0.000 2.369 416 Y HA 0.273 4.791 4.550 -0.053 0.000 0.337 416 Y C -0.480 175.401 175.900 -0.032 0.000 0.961 416 Y CA -0.801 57.114 58.100 -0.307 0.000 1.186 416 Y CB 0.652 38.796 38.460 -0.526 0.000 1.139 416 Y HN 0.626 nan 8.280 nan 0.000 0.494 417 L N 3.610 124.705 121.223 -0.214 0.000 3.100 417 L HA 0.492 4.796 4.340 -0.059 0.000 0.259 417 L C 0.226 177.044 176.870 -0.086 0.000 1.316 417 L CA 0.087 54.905 54.840 -0.037 0.000 0.992 417 L CB 0.184 42.237 42.059 -0.010 0.000 1.390 417 L HN 0.618 nan 8.230 nan 0.000 0.550 418 S N -1.969 113.696 115.700 -0.057 0.000 2.911 418 S HA 0.099 4.533 4.470 -0.059 0.000 0.261 418 S C -0.212 174.583 174.600 0.324 0.000 1.021 418 S CA -0.496 57.727 58.200 0.038 0.000 1.222 418 S CB 0.283 63.361 63.200 -0.202 0.000 1.171 418 S HN 0.552 nan 8.310 nan 0.000 0.669 419 W N 4.266 125.773 121.300 0.344 0.000 2.304 419 W HA 0.417 5.032 4.660 -0.075 0.000 0.313 419 W C -2.949 173.640 176.519 0.116 0.000 1.323 419 W CA -2.227 55.223 57.345 0.176 0.000 1.223 419 W CB 0.700 30.192 29.460 0.053 0.000 1.237 419 W HN 0.126 nan 8.180 nan 0.000 0.535 420 P HA -0.132 nan 4.420 nan 0.000 0.250 420 P C 0.578 178.161 177.300 0.471 0.000 1.161 420 P CA 0.764 64.041 63.100 0.294 0.000 0.863 420 P CB 0.231 31.990 31.700 0.098 0.000 0.827 421 D N 2.300 122.996 120.400 0.493 0.000 2.393 421 D HA -0.174 4.430 4.640 -0.059 0.000 0.220 421 D C 0.478 177.025 176.300 0.412 0.000 0.974 421 D CA 1.224 55.437 54.000 0.355 0.000 0.931 421 D CB -0.054 40.828 40.800 0.135 0.000 0.889 421 D HN 0.493 nan 8.370 nan 0.000 0.512 422 H N -2.968 116.178 119.070 0.126 0.000 3.038 422 H HA 0.630 5.150 4.556 -0.060 0.000 0.223 422 H C 0.621 176.018 175.328 0.115 0.000 1.400 422 H CA -0.367 55.739 56.048 0.096 0.000 1.153 422 H CB -0.228 29.576 29.762 0.070 0.000 2.234 422 H HN 0.014 nan 8.280 nan 0.000 0.541 423 G N -0.815 108.109 108.800 0.206 0.000 2.398 423 G HA2 0.305 4.230 3.960 -0.059 0.000 0.251 423 G HA3 0.305 4.230 3.960 -0.059 0.000 0.251 423 G C -2.090 172.993 174.900 0.306 0.000 1.277 423 G CA -0.020 45.177 45.100 0.161 0.000 0.927 423 G HN 0.266 nan 8.290 nan 0.000 0.477 424 V N 2.606 122.619 119.914 0.164 0.000 2.680 424 V HA 0.747 4.832 4.120 -0.059 0.000 0.309 424 V C -1.955 174.013 176.094 -0.210 0.000 1.052 424 V CA -1.931 60.372 62.300 0.006 0.000 0.908 424 V CB 2.315 34.203 31.823 0.108 0.000 1.001 424 V HN 0.671 nan 8.190 nan 0.000 0.431 425 P HA 0.042 nan 4.420 nan 0.000 0.266 425 P C 0.410 177.760 177.300 0.083 0.000 1.195 425 P CA 0.183 63.139 63.100 -0.241 0.000 0.768 425 P CB 0.602 32.077 31.700 -0.375 0.000 0.838 426 S N 0.241 115.963 115.700 0.036 0.000 2.660 426 S HA 0.019 4.453 4.470 -0.059 0.000 0.223 426 S C -0.068 174.540 174.600 0.014 0.000 0.963 426 S CA -0.043 58.175 58.200 0.031 0.000 0.932 426 S CB -0.721 62.483 63.200 0.005 0.000 0.775 426 S HN 0.554 nan 8.310 nan 0.000 0.531 427 E N 0.219 120.451 120.200 0.054 0.000 2.343 427 E HA 0.309 4.623 4.350 -0.059 0.000 0.288 427 E C -2.648 173.951 176.600 -0.002 0.000 0.907 427 E CA -1.742 54.648 56.400 -0.017 0.000 0.792 427 E CB 1.004 30.710 29.700 0.011 0.000 1.275 427 E HN -0.053 nan 8.360 nan 0.000 0.402 428 P HA -0.119 nan 4.420 nan 0.000 0.221 428 P C 1.306 178.642 177.300 0.060 0.000 1.150 428 P CA 1.138 64.077 63.100 -0.268 0.000 0.800 428 P CB 0.226 31.628 31.700 -0.498 0.000 0.787 429 G N 1.083 109.910 108.800 0.046 0.000 2.649 429 G HA2 -0.341 3.584 3.960 -0.059 0.000 0.220 429 G HA3 -0.341 3.584 3.960 -0.059 0.000 0.220 429 G C 1.816 176.836 174.900 0.199 0.000 1.189 429 G CA 1.506 46.668 45.100 0.103 0.000 0.777 429 G HN 0.371 nan 8.290 nan 0.000 0.602 430 G N 0.424 109.368 108.800 0.240 0.000 2.587 430 G HA2 -0.214 3.710 3.960 -0.059 0.000 0.217 430 G HA3 -0.214 3.710 3.960 -0.059 0.000 0.217 430 G C 2.027 177.267 174.900 0.567 0.000 1.240 430 G CA 3.039 48.363 45.100 0.372 0.000 0.794 430 G HN 1.177 nan 8.290 nan 0.000 0.580 431 V N -0.650 119.578 119.914 0.524 0.000 2.594 431 V HA 0.038 4.122 4.120 -0.059 0.000 0.253 431 V C 2.643 178.959 176.094 0.370 0.000 1.069 431 V CA 1.842 64.416 62.300 0.457 0.000 1.082 431 V CB -0.424 31.468 31.823 0.116 0.000 0.680 431 V HN 0.285 nan 8.190 nan 0.000 0.469 432 L N 0.581 121.980 121.223 0.294 0.000 2.201 432 L HA -0.084 4.220 4.340 -0.059 0.000 0.212 432 L C 2.795 179.803 176.870 0.230 0.000 1.105 432 L CA 1.799 56.769 54.840 0.216 0.000 0.775 432 L CB -0.170 41.992 42.059 0.172 0.000 0.913 432 L HN 0.581 nan 8.230 nan 0.000 0.440 433 S N -1.147 114.736 115.700 0.305 0.000 2.441 433 S HA -0.123 4.311 4.470 -0.059 0.000 0.224 433 S C 1.980 176.783 174.600 0.337 0.000 1.043 433 S CA 0.155 58.548 58.200 0.321 0.000 0.948 433 S CB -0.344 63.084 63.200 0.379 0.000 0.810 433 S HN 0.455 nan 8.310 nan 0.000 0.504 434 F N 2.143 122.195 119.950 0.169 0.000 2.091 434 F HA -0.091 4.399 4.527 -0.062 0.000 0.299 434 F C 1.853 177.514 175.800 -0.232 0.000 1.103 434 F CA 1.590 59.410 58.000 -0.300 0.000 1.228 434 F CB -0.089 38.908 39.000 -0.004 0.000 0.984 434 F HN 0.201 nan 8.300 nan 0.000 0.477 435 L N -0.299 120.879 121.223 -0.076 0.000 2.201 435 L HA -0.199 4.106 4.340 -0.059 0.000 0.212 435 L C 2.123 178.889 176.870 -0.174 0.000 1.105 435 L CA 0.940 55.656 54.840 -0.207 0.000 0.775 435 L CB -0.814 41.208 42.059 -0.063 0.000 0.913 435 L HN 0.228 nan 8.230 nan 0.000 0.440 436 D N 0.139 120.507 120.400 -0.054 0.000 2.087 436 D HA -0.220 4.385 4.640 -0.059 0.000 0.192 436 D C 2.153 178.399 176.300 -0.090 0.000 0.993 436 D CA 1.443 55.434 54.000 -0.015 0.000 0.828 436 D CB 0.112 40.956 40.800 0.074 0.000 0.968 436 D HN 0.329 nan 8.370 nan 0.000 0.448 437 Q N -0.062 119.675 119.800 -0.106 0.000 2.079 437 Q HA -0.099 4.205 4.340 -0.059 0.000 0.200 437 Q C 2.630 178.393 176.000 -0.395 0.000 0.974 437 Q CA 0.687 56.416 55.803 -0.125 0.000 0.840 437 Q CB -0.001 28.800 28.738 0.105 0.000 0.898 437 Q HN 0.419 nan 8.270 nan 0.000 0.430 438 I N 1.114 121.239 120.570 -0.743 0.000 2.194 438 I HA -0.362 3.773 4.170 -0.059 0.000 0.246 438 I C 1.634 177.481 176.117 -0.449 0.000 1.093 438 I CA 1.577 62.335 61.300 -0.903 0.000 1.355 438 I CB -0.488 36.971 38.000 -0.902 0.000 1.046 438 I HN 0.310 nan 8.210 nan 0.000 0.413 439 N N 0.190 118.708 118.700 -0.303 0.000 2.080 439 N HA -0.213 4.491 4.740 -0.059 0.000 0.189 439 N C 1.845 177.261 175.510 -0.156 0.000 1.036 439 N CA 0.748 53.688 53.050 -0.183 0.000 0.846 439 N CB -0.169 38.249 38.487 -0.115 0.000 1.015 439 N HN 0.212 nan 8.380 nan 0.000 0.423 440 Q N 0.828 120.543 119.800 -0.142 0.000 2.181 440 Q HA -0.104 4.201 4.340 -0.059 0.000 0.205 440 Q C 1.971 177.884 176.000 -0.144 0.000 0.980 440 Q CA 1.233 56.967 55.803 -0.114 0.000 0.862 440 Q CB -0.210 28.477 28.738 -0.085 0.000 0.905 440 Q HN 0.262 nan 8.270 nan 0.000 0.429 441 R N 0.355 120.736 120.500 -0.198 0.000 2.070 441 R HA -0.169 4.136 4.340 -0.059 0.000 0.227 441 R C 2.172 178.375 176.300 -0.162 0.000 1.147 441 R CA 1.987 57.950 56.100 -0.229 0.000 0.924 441 R CB -0.739 29.392 30.300 -0.281 0.000 0.827 441 R HN 0.223 nan 8.270 nan 0.000 0.431 442 Q N 0.807 120.522 119.800 -0.142 0.000 2.156 442 Q HA -0.250 4.055 4.340 -0.059 0.000 0.211 442 Q C 1.509 177.459 176.000 -0.085 0.000 0.995 442 Q CA 2.593 58.343 55.803 -0.088 0.000 0.877 442 Q CB -0.218 28.448 28.738 -0.119 0.000 0.920 442 Q HN 0.628 nan 8.270 nan 0.000 0.416 443 E N -0.501 119.638 120.200 -0.102 0.000 2.409 443 E HA -0.124 4.191 4.350 -0.059 0.000 0.198 443 E C 1.840 178.391 176.600 -0.081 0.000 1.024 443 E CA 0.898 57.246 56.400 -0.088 0.000 0.861 443 E CB -0.041 29.609 29.700 -0.083 0.000 0.788 443 E HN 0.584 nan 8.360 nan 0.000 0.521 444 S N 0.381 116.030 115.700 -0.084 0.000 2.446 444 S HA -0.009 4.426 4.470 -0.059 0.000 0.225 444 S C 0.915 175.486 174.600 -0.049 0.000 1.016 444 S CA 0.010 58.166 58.200 -0.072 0.000 0.943 444 S CB 0.122 63.264 63.200 -0.096 0.000 0.786 444 S HN 0.006 nan 8.310 nan 0.000 0.508 445 L N 3.298 124.504 121.223 -0.029 0.000 2.282 445 L HA 0.405 4.709 4.340 -0.059 0.000 0.287 445 L C -1.534 175.286 176.870 -0.084 0.000 1.075 445 L CA -2.012 52.825 54.840 -0.005 0.000 0.839 445 L CB -0.446 41.660 42.059 0.078 0.000 1.219 445 L HN 0.076 nan 8.230 nan 0.000 0.434 446 P HA -0.189 nan 4.420 nan 0.000 0.219 446 P C 0.304 177.414 177.300 -0.317 0.000 1.161 446 P CA 1.750 64.634 63.100 -0.361 0.000 0.909 446 P CB -0.039 31.271 31.700 -0.649 0.000 0.793 447 H N -2.354 116.706 119.070 -0.017 0.000 2.380 447 H HA 0.755 5.275 4.556 -0.059 0.000 0.231 447 H C -0.332 174.975 175.328 -0.035 0.000 1.415 447 H CA -0.978 55.052 56.048 -0.029 0.000 1.433 447 H CB 0.414 30.158 29.762 -0.029 0.000 1.544 447 H HN 0.045 nan 8.280 nan 0.000 0.503 448 A N 1.444 124.310 122.820 0.077 0.000 2.248 448 A HA 0.748 5.032 4.320 -0.059 0.000 0.316 448 A C 0.803 178.386 177.584 -0.002 0.000 1.101 448 A CA -0.116 51.944 52.037 0.040 0.000 0.875 448 A CB 0.746 19.770 19.000 0.040 0.000 1.207 448 A HN 0.629 nan 8.150 nan 0.000 0.504 449 G N -0.835 107.951 108.800 -0.024 0.000 2.543 449 G HA2 0.560 4.484 3.960 -0.059 0.000 0.290 449 G HA3 0.560 4.484 3.960 -0.059 0.000 0.290 449 G C -2.473 172.397 174.900 -0.049 0.000 1.310 449 G CA -1.365 43.712 45.100 -0.037 0.000 1.025 449 G HN 0.589 nan 8.290 nan 0.000 0.502 450 P HA 0.090 nan 4.420 nan 0.000 0.271 450 P C -0.241 177.009 177.300 -0.084 0.000 1.238 450 P CA 0.117 63.170 63.100 -0.078 0.000 0.794 450 P CB 0.835 32.528 31.700 -0.012 0.000 0.959 451 I N 1.585 122.087 120.570 -0.115 0.000 2.301 451 I HA 0.212 4.346 4.170 -0.059 0.000 0.292 451 I C 0.848 176.988 176.117 0.039 0.000 1.046 451 I CA -0.604 60.674 61.300 -0.037 0.000 1.282 451 I CB 0.069 38.044 38.000 -0.042 0.000 1.409 451 I HN 0.143 nan 8.210 nan 0.000 0.484 452 I N 7.541 128.123 120.570 0.019 0.000 2.453 452 I HA 0.038 4.173 4.170 -0.059 0.000 0.300 452 I C 0.267 176.441 176.117 0.094 0.000 1.159 452 I CA 0.027 61.341 61.300 0.023 0.000 1.379 452 I CB -0.087 37.900 38.000 -0.021 0.000 1.460 452 I HN 0.298 nan 8.210 nan 0.000 0.601 453 V N 5.983 125.941 119.914 0.074 0.000 2.997 453 V HA 0.565 4.650 4.120 -0.059 0.000 0.311 453 V C -0.236 175.923 176.094 0.109 0.000 1.066 453 V CA -0.328 61.993 62.300 0.035 0.000 1.039 453 V CB 1.515 33.331 31.823 -0.012 0.000 1.081 453 V HN 0.925 nan 8.190 nan 0.000 0.467 454 H N -0.041 119.043 119.070 0.023 0.000 2.893 454 H HA 0.514 5.034 4.556 -0.061 0.000 0.251 454 H C -0.674 174.660 175.328 0.010 0.000 1.388 454 H CA -0.346 55.708 56.048 0.009 0.000 1.321 454 H CB 0.349 30.146 29.762 0.057 0.000 1.828 454 H HN 0.737 nan 8.280 nan 0.000 0.455 455 S N 0.465 116.387 115.700 0.369 0.000 4.323 455 S HA 0.456 4.890 4.470 -0.059 0.000 0.245 455 S C 0.779 175.526 174.600 0.244 0.000 1.102 455 S CA 0.041 58.383 58.200 0.236 0.000 1.550 455 S CB 0.212 63.403 63.200 -0.015 0.000 1.359 455 S HN 0.942 nan 8.310 nan 0.000 0.725 456 S N 1.985 117.744 115.700 0.097 0.000 2.329 456 S HA 0.406 4.840 4.470 -0.059 0.000 0.215 456 S C 0.969 175.548 174.600 -0.036 0.000 1.031 456 S CA 0.576 58.797 58.200 0.035 0.000 0.985 456 S CB -0.974 62.272 63.200 0.077 0.000 0.917 456 S HN 1.371 nan 8.310 nan 0.000 0.441 457 A N 1.563 124.415 122.820 0.054 0.000 2.536 457 A HA 0.665 4.950 4.320 -0.059 0.000 0.329 457 A C 0.524 178.150 177.584 0.071 0.000 1.321 457 A CA -0.415 51.652 52.037 0.050 0.000 0.804 457 A CB -0.048 19.158 19.000 0.343 0.000 1.126 457 A HN 0.524 nan 8.150 nan 0.000 0.480 458 G N 2.243 111.051 108.800 0.013 0.000 2.424 458 G HA2 0.194 4.119 3.960 -0.059 0.000 0.291 458 G HA3 0.194 4.119 3.960 -0.059 0.000 0.291 458 G C 0.500 175.382 174.900 -0.031 0.000 0.712 458 G CA 1.283 46.380 45.100 -0.005 0.000 1.874 458 G HN 1.086 nan 8.290 nan 0.000 0.434 459 I N -1.193 119.354 120.570 -0.038 0.000 3.481 459 I HA 0.420 4.554 4.170 -0.059 0.000 0.267 459 I C 2.214 178.282 176.117 -0.081 0.000 1.044 459 I CA 0.139 61.408 61.300 -0.052 0.000 1.902 459 I CB -0.327 37.660 38.000 -0.021 0.000 1.680 459 I HN 0.171 nan 8.210 nan 0.000 0.426 460 G N 1.397 110.140 108.800 -0.095 0.000 2.616 460 G HA2 -0.078 3.847 3.960 -0.059 0.000 0.215 460 G HA3 -0.078 3.847 3.960 -0.059 0.000 0.215 460 G C 1.623 176.403 174.900 -0.201 0.000 1.284 460 G CA 0.871 45.902 45.100 -0.115 0.000 0.823 460 G HN 0.247 nan 8.290 nan 0.000 0.569 461 R N -0.228 120.043 120.500 -0.381 0.000 2.096 461 R HA -0.100 4.204 4.340 -0.059 0.000 0.240 461 R C 2.792 178.845 176.300 -0.412 0.000 1.139 461 R CA 1.871 57.547 56.100 -0.707 0.000 0.952 461 R CB -1.107 28.611 30.300 -0.969 0.000 0.854 461 R HN 0.320 nan 8.270 nan 0.000 0.436 462 T N -0.020 114.378 114.554 -0.260 0.000 2.746 462 T HA -0.104 4.210 4.350 -0.059 0.000 0.267 462 T C 1.884 176.494 174.700 -0.150 0.000 1.039 462 T CA 1.505 63.506 62.100 -0.165 0.000 1.142 462 T CB -0.427 68.382 68.868 -0.100 0.000 0.866 462 T HN 0.563 nan 8.240 nan 0.000 0.444 463 G N 1.201 109.923 108.800 -0.129 0.000 2.404 463 G HA2 -0.183 3.741 3.960 -0.059 0.000 0.215 463 G HA3 -0.183 3.741 3.960 -0.059 0.000 0.215 463 G C 1.733 176.579 174.900 -0.090 0.000 1.174 463 G CA 1.374 46.411 45.100 -0.105 0.000 0.780 463 G HN 0.463 nan 8.290 nan 0.000 0.537 464 T N 2.073 116.593 114.554 -0.057 0.000 2.652 464 T HA -0.110 4.204 4.350 -0.059 0.000 0.267 464 T C 2.341 177.036 174.700 -0.007 0.000 1.039 464 T CA 1.022 63.131 62.100 0.014 0.000 1.153 464 T CB -0.137 68.794 68.868 0.106 0.000 0.863 464 T HN 0.053 nan 8.240 nan 0.000 0.428 465 I N 1.415 121.962 120.570 -0.037 0.000 2.248 465 I HA -0.134 4.000 4.170 -0.059 0.000 0.248 465 I C 2.328 178.351 176.117 -0.157 0.000 1.107 465 I CA 1.109 62.383 61.300 -0.044 0.000 1.373 465 I CB -1.131 36.833 38.000 -0.060 0.000 1.055 465 I HN 0.288 nan 8.210 nan 0.000 0.418 466 I N -0.158 120.261 120.570 -0.251 0.000 2.233 466 I HA -0.166 3.969 4.170 -0.059 0.000 0.243 466 I C 2.630 178.531 176.117 -0.359 0.000 1.093 466 I CA 1.036 62.050 61.300 -0.475 0.000 1.380 466 I CB -1.008 36.684 38.000 -0.512 0.000 1.067 466 I HN 0.034 nan 8.210 nan 0.000 0.413 467 V N 1.475 121.263 119.914 -0.209 0.000 2.358 467 V HA -0.239 3.845 4.120 -0.059 0.000 0.246 467 V C 2.485 178.492 176.094 -0.145 0.000 1.047 467 V CA 1.570 63.779 62.300 -0.151 0.000 1.035 467 V CB -0.383 31.383 31.823 -0.095 0.000 0.658 467 V HN 0.255 nan 8.190 nan 0.000 0.452 468 I N 0.434 120.935 120.570 -0.116 0.000 2.076 468 I HA -0.273 3.862 4.170 -0.059 0.000 0.237 468 I C 2.514 178.529 176.117 -0.169 0.000 1.059 468 I CA 2.223 63.451 61.300 -0.119 0.000 1.317 468 I CB -0.522 37.465 38.000 -0.021 0.000 1.037 468 I HN 0.353 nan 8.210 nan 0.000 0.398 469 D N 0.714 121.028 120.400 -0.143 0.000 2.133 469 D HA -0.245 4.360 4.640 -0.059 0.000 0.195 469 D C 2.292 178.533 176.300 -0.099 0.000 0.997 469 D CA 1.741 55.667 54.000 -0.124 0.000 0.840 469 D CB -0.087 40.667 40.800 -0.078 0.000 0.947 469 D HN 0.198 nan 8.370 nan 0.000 0.452 470 M N -0.602 118.929 119.600 -0.115 0.000 2.080 470 M HA -0.169 4.276 4.480 -0.059 0.000 0.260 470 M C 2.375 178.625 176.300 -0.084 0.000 1.068 470 M CA 1.076 56.345 55.300 -0.051 0.000 1.109 470 M CB -0.228 32.316 32.600 -0.095 0.000 1.342 470 M HN 0.121 nan 8.290 nan 0.000 0.405 471 L N -0.704 120.433 121.223 -0.144 0.000 2.141 471 L HA -0.198 4.106 4.340 -0.059 0.000 0.209 471 L C 2.482 179.204 176.870 -0.248 0.000 1.094 471 L CA 1.068 55.804 54.840 -0.173 0.000 0.763 471 L CB -0.382 41.556 42.059 -0.203 0.000 0.908 471 L HN 0.327 nan 8.230 nan 0.000 0.437 472 M N -0.799 118.593 119.600 -0.346 0.000 2.159 472 M HA -0.246 4.199 4.480 -0.059 0.000 0.263 472 M C 2.228 178.401 176.300 -0.211 0.000 1.063 472 M CA 1.748 56.727 55.300 -0.535 0.000 1.110 472 M CB -0.223 32.067 32.600 -0.517 0.000 1.374 472 M HN 0.200 nan 8.290 nan 0.000 0.411 473 E N -0.113 120.024 120.200 -0.105 0.000 2.285 473 E HA -0.177 4.137 4.350 -0.059 0.000 0.194 473 E C 1.622 178.213 176.600 -0.015 0.000 0.997 473 E CA 0.737 57.119 56.400 -0.029 0.000 0.845 473 E CB 0.095 29.789 29.700 -0.009 0.000 0.782 473 E HN 0.340 nan 8.360 nan 0.000 0.491 474 N N 0.334 119.013 118.700 -0.034 0.000 2.171 474 N HA -0.098 4.606 4.740 -0.059 0.000 0.184 474 N C 1.535 177.049 175.510 0.007 0.000 1.021 474 N CA 0.989 54.030 53.050 -0.016 0.000 0.854 474 N CB 0.006 38.475 38.487 -0.029 0.000 0.994 474 N HN 0.164 nan 8.380 nan 0.000 0.426 475 I N 0.129 120.708 120.570 0.015 0.000 2.193 475 I HA -0.138 3.996 4.170 -0.059 0.000 0.240 475 I C 2.128 178.313 176.117 0.113 0.000 1.084 475 I CA 0.812 62.165 61.300 0.089 0.000 1.365 475 I CB -0.364 37.758 38.000 0.204 0.000 1.064 475 I HN 0.017 nan 8.210 nan 0.000 0.410 476 S N -0.391 115.388 115.700 0.130 0.000 2.400 476 S HA -0.170 4.265 4.470 -0.059 0.000 0.232 476 S C 1.951 176.585 174.600 0.056 0.000 1.025 476 S CA 1.923 60.194 58.200 0.118 0.000 0.993 476 S CB -0.416 62.852 63.200 0.112 0.000 0.808 476 S HN 0.495 nan 8.310 nan 0.000 0.478 477 T N 0.671 115.246 114.554 0.035 0.000 3.033 477 T HA 0.183 4.498 4.350 -0.059 0.000 0.248 477 T C 1.752 176.463 174.700 0.017 0.000 1.040 477 T CA 0.463 62.574 62.100 0.018 0.000 1.133 477 T CB 0.136 69.008 68.868 0.007 0.000 0.895 477 T HN 0.230 nan 8.240 nan 0.000 0.465 478 K N -0.063 120.349 120.400 0.021 0.000 2.276 478 K HA 0.385 4.670 4.320 -0.059 0.000 0.198 478 K C 0.714 177.328 176.600 0.023 0.000 1.052 478 K CA 0.374 56.672 56.287 0.018 0.000 0.984 478 K CB 0.718 33.226 32.500 0.014 0.000 0.836 478 K HN 0.385 nan 8.250 nan 0.000 0.490 479 G N -0.137 108.685 108.800 0.036 0.000 2.339 479 G HA2 -0.065 3.859 3.960 -0.059 0.000 0.381 479 G HA3 -0.065 3.859 3.960 -0.059 0.000 0.381 479 G C -0.527 174.405 174.900 0.053 0.000 1.400 479 G CA -0.940 44.183 45.100 0.038 0.000 1.002 479 G HN -0.091 nan 8.290 nan 0.000 0.633 480 L N 0.250 121.500 121.223 0.046 0.000 2.162 480 L HA 0.208 4.513 4.340 -0.059 0.000 0.205 480 L C 1.904 178.796 176.870 0.036 0.000 1.086 480 L CA 1.629 56.501 54.840 0.053 0.000 0.778 480 L CB -0.620 41.453 42.059 0.023 0.000 0.928 480 L HN 0.679 nan 8.230 nan 0.000 0.446 481 D N -0.290 120.124 120.400 0.023 0.000 2.400 481 D HA 0.016 4.621 4.640 -0.059 0.000 0.243 481 D C 0.673 176.984 176.300 0.018 0.000 1.184 481 D CA 0.062 54.072 54.000 0.018 0.000 0.853 481 D CB 0.115 40.921 40.800 0.011 0.000 0.944 481 D HN 0.346 nan 8.370 nan 0.000 0.501 482 C N -0.726 118.587 119.300 0.023 0.000 2.349 482 C HA 0.515 4.939 4.460 -0.059 0.000 0.361 482 C C 0.224 175.225 174.990 0.018 0.000 1.189 482 C CA -1.072 57.957 59.018 0.019 0.000 2.155 482 C CB 1.051 28.802 27.740 0.020 0.000 2.336 482 C HN 0.011 nan 8.230 nan 0.000 0.540 483 D N 0.980 121.388 120.400 0.015 0.000 2.312 483 D HA 0.537 5.142 4.640 -0.059 0.000 0.252 483 D C -0.236 176.068 176.300 0.007 0.000 1.150 483 D CA 0.327 54.336 54.000 0.014 0.000 0.870 483 D CB 0.661 41.471 40.800 0.015 0.000 1.153 483 D HN 0.510 nan 8.370 nan 0.000 0.457 484 I N 1.883 122.455 120.570 0.003 0.000 2.437 484 I HA 0.237 4.371 4.170 -0.059 0.000 0.298 484 I C -0.318 175.792 176.117 -0.011 0.000 0.984 484 I CA -0.599 60.691 61.300 -0.017 0.000 1.214 484 I CB 1.471 39.448 38.000 -0.039 0.000 1.365 484 I HN 0.312 nan 8.210 nan 0.000 0.469 485 D N 5.408 125.796 120.400 -0.020 0.000 2.886 485 D HA 0.227 4.832 4.640 -0.059 0.000 0.355 485 D C 1.023 177.316 176.300 -0.011 0.000 1.274 485 D CA -0.388 53.614 54.000 0.002 0.000 0.836 485 D CB 0.384 41.192 40.800 0.013 0.000 1.109 485 D HN 0.137 nan 8.370 nan 0.000 0.488 486 I N 0.693 121.226 120.570 -0.061 0.000 2.091 486 I HA -0.386 3.748 4.170 -0.059 0.000 0.240 486 I C 2.215 178.350 176.117 0.030 0.000 1.046 486 I CA 1.783 63.014 61.300 -0.114 0.000 1.306 486 I CB -1.057 36.714 38.000 -0.382 0.000 1.018 486 I HN 0.288 nan 8.210 nan 0.000 0.404 487 Q N 0.177 120.057 119.800 0.133 0.000 2.045 487 Q HA -0.266 4.039 4.340 -0.059 0.000 0.206 487 Q C 2.293 178.353 176.000 0.101 0.000 0.991 487 Q CA 2.376 58.288 55.803 0.183 0.000 0.851 487 Q CB -0.321 28.534 28.738 0.196 0.000 0.911 487 Q HN 0.469 nan 8.270 nan 0.000 0.418 488 K N -0.131 120.311 120.400 0.069 0.000 2.211 488 K HA -0.113 4.171 4.320 -0.059 0.000 0.203 488 K C 1.760 178.382 176.600 0.037 0.000 1.050 488 K CA 1.582 57.898 56.287 0.048 0.000 0.945 488 K CB 0.077 32.600 32.500 0.038 0.000 0.732 488 K HN 0.150 nan 8.250 nan 0.000 0.451 489 T N 1.265 115.833 114.554 0.023 0.000 2.732 489 T HA -0.068 4.246 4.350 -0.059 0.000 0.261 489 T C 1.796 176.503 174.700 0.011 0.000 1.040 489 T CA 1.627 63.729 62.100 0.003 0.000 1.145 489 T CB -0.241 68.607 68.868 -0.033 0.000 0.866 489 T HN 0.193 nan 8.240 nan 0.000 0.427 490 I N 1.295 121.883 120.570 0.030 0.000 2.264 490 I HA -0.199 3.936 4.170 -0.059 0.000 0.248 490 I C 2.763 178.906 176.117 0.044 0.000 1.111 490 I CA 1.032 62.358 61.300 0.044 0.000 1.382 490 I CB -0.571 37.493 38.000 0.107 0.000 1.060 490 I HN 0.071 nan 8.210 nan 0.000 0.418 491 Q N 0.383 120.215 119.800 0.053 0.000 2.016 491 Q HA -0.166 4.138 4.340 -0.059 0.000 0.200 491 Q C 2.270 178.306 176.000 0.060 0.000 0.978 491 Q CA 1.508 57.344 55.803 0.056 0.000 0.833 491 Q CB -0.721 28.051 28.738 0.056 0.000 0.895 491 Q HN 0.483 nan 8.270 nan 0.000 0.427 492 M N 0.479 120.110 119.600 0.052 0.000 2.146 492 M HA -0.181 4.263 4.480 -0.059 0.000 0.256 492 M C 1.752 178.082 176.300 0.050 0.000 1.075 492 M CA 1.416 56.749 55.300 0.055 0.000 1.082 492 M CB -0.165 32.458 32.600 0.039 0.000 1.355 492 M HN 0.058 nan 8.290 nan 0.000 0.402 493 V N 0.001 119.930 119.914 0.025 0.000 2.323 493 V HA -0.231 3.853 4.120 -0.059 0.000 0.244 493 V C 2.363 178.458 176.094 0.002 0.000 1.041 493 V CA 1.778 64.077 62.300 -0.002 0.000 1.025 493 V CB -0.718 31.084 31.823 -0.034 0.000 0.656 493 V HN 0.473 nan 8.190 nan 0.000 0.451 494 R N 0.578 121.090 120.500 0.020 0.000 2.083 494 R HA -0.117 4.187 4.340 -0.059 0.000 0.237 494 R C 2.096 178.448 176.300 0.087 0.000 1.137 494 R CA 1.568 57.682 56.100 0.023 0.000 0.951 494 R CB -0.699 29.630 30.300 0.048 0.000 0.851 494 R HN 0.496 nan 8.270 nan 0.000 0.434 495 A N 0.555 123.476 122.820 0.167 0.000 2.253 495 A HA -0.125 4.159 4.320 -0.059 0.000 0.203 495 A C 1.228 179.016 177.584 0.339 0.000 1.272 495 A CA 0.981 53.212 52.037 0.323 0.000 0.847 495 A CB -0.146 19.005 19.000 0.252 0.000 0.772 495 A HN 0.375 nan 8.150 nan 0.000 0.494 496 Q N -1.876 118.015 119.800 0.152 0.000 2.254 496 Q HA 0.200 4.505 4.340 -0.059 0.000 0.259 496 Q C 0.264 176.168 176.000 -0.160 0.000 0.815 496 Q CA 0.097 55.935 55.803 0.059 0.000 0.961 496 Q CB 0.958 29.703 28.738 0.013 0.000 1.140 496 Q HN 0.645 nan 8.270 nan 0.000 0.502 497 R N 0.999 121.290 120.500 -0.349 0.000 2.647 497 R HA 0.176 4.481 4.340 -0.059 0.000 0.260 497 R C -1.453 174.563 176.300 -0.473 0.000 1.154 497 R CA -0.046 55.727 56.100 -0.546 0.000 1.029 497 R CB 1.133 31.265 30.300 -0.279 0.000 1.262 497 R HN 0.050 nan 8.270 nan 0.000 0.437 498 S N 2.044 117.384 115.700 -0.600 0.000 2.545 498 S HA 0.592 5.027 4.470 -0.059 0.000 0.275 498 S C 1.014 175.532 174.600 -0.137 0.000 1.299 498 S CA 0.479 58.520 58.200 -0.264 0.000 1.048 498 S CB 1.582 64.689 63.200 -0.155 0.000 0.938 498 S HN 1.308 nan 8.310 nan 0.000 0.496 499 G N 2.153 110.909 108.800 -0.072 0.000 2.253 499 G HA2 -0.199 3.726 3.960 -0.059 0.000 0.209 499 G HA3 -0.199 3.726 3.960 -0.059 0.000 0.209 499 G C 0.177 175.046 174.900 -0.051 0.000 0.997 499 G CA -0.288 44.783 45.100 -0.050 0.000 0.640 499 G HN 0.657 nan 8.290 nan 0.000 0.496 500 M N 1.591 121.153 119.600 -0.064 0.000 2.408 500 M HA 0.352 4.797 4.480 -0.059 0.000 0.363 500 M C 1.117 177.400 176.300 -0.028 0.000 1.636 500 M CA 0.872 56.136 55.300 -0.060 0.000 1.029 500 M CB -0.154 32.405 32.600 -0.069 0.000 2.068 500 M HN 0.890 nan 8.290 nan 0.000 0.466 501 V N 4.025 123.924 119.914 -0.024 0.000 4.700 501 V HA -0.220 3.865 4.120 -0.059 0.000 0.388 501 V C 1.180 177.288 176.094 0.023 0.000 0.654 501 V CA 0.377 62.691 62.300 0.022 0.000 1.587 501 V CB -1.598 30.263 31.823 0.064 0.000 1.932 501 V HN 0.933 nan 8.190 nan 0.000 0.480 502 Q N 0.773 120.577 119.800 0.005 0.000 2.250 502 Q HA 0.031 4.336 4.340 -0.059 0.000 0.200 502 Q C 1.334 177.340 176.000 0.011 0.000 0.941 502 Q CA 1.540 57.340 55.803 -0.005 0.000 0.872 502 Q CB 0.667 29.386 28.738 -0.032 0.000 0.965 502 Q HN 1.057 nan 8.270 nan 0.000 0.480 503 T N -2.359 112.221 114.554 0.043 0.000 2.844 503 T HA 0.294 4.608 4.350 -0.059 0.000 0.274 503 T C 0.892 175.649 174.700 0.095 0.000 0.991 503 T CA -0.658 61.475 62.100 0.055 0.000 0.983 503 T CB 1.533 70.441 68.868 0.067 0.000 1.310 503 T HN -0.242 nan 8.240 nan 0.000 0.596 504 E N 0.185 120.443 120.200 0.097 0.000 2.086 504 E HA 0.204 4.518 4.350 -0.059 0.000 0.190 504 E C 2.299 179.044 176.600 0.241 0.000 0.975 504 E CA 1.466 57.953 56.400 0.144 0.000 0.813 504 E CB -1.060 28.694 29.700 0.090 0.000 0.768 504 E HN 0.726 nan 8.360 nan 0.000 0.457 505 A N 1.493 124.421 122.820 0.181 0.000 1.852 505 A HA -0.326 3.958 4.320 -0.059 0.000 0.217 505 A C 2.037 179.774 177.584 0.256 0.000 1.215 505 A CA 2.608 54.762 52.037 0.195 0.000 0.641 505 A CB -1.106 17.992 19.000 0.163 0.000 0.838 505 A HN 0.442 nan 8.150 nan 0.000 0.450 506 Q N -2.080 117.870 119.800 0.251 0.000 2.389 506 Q HA -0.256 4.049 4.340 -0.059 0.000 0.213 506 Q C 1.790 177.969 176.000 0.299 0.000 0.989 506 Q CA 1.781 57.748 55.803 0.274 0.000 0.891 506 Q CB -0.514 28.346 28.738 0.203 0.000 0.923 506 Q HN 0.849 nan 8.270 nan 0.000 0.455 507 Y N 1.792 122.200 120.300 0.179 0.000 2.457 507 Y HA -0.066 4.503 4.550 0.031 0.000 0.292 507 Y C 1.536 177.627 175.900 0.319 0.000 1.125 507 Y CA 0.941 59.164 58.100 0.205 0.000 1.254 507 Y CB 0.313 38.868 38.460 0.158 0.000 1.012 507 Y HN -0.042 nan 8.280 nan 0.000 0.555 508 K N -1.727 118.789 120.400 0.193 0.000 2.244 508 K HA -0.027 4.258 4.320 -0.059 0.000 0.200 508 K C 1.853 178.539 176.600 0.143 0.000 1.052 508 K CA 0.557 56.926 56.287 0.138 0.000 0.980 508 K CB -0.723 31.842 32.500 0.110 0.000 0.838 508 K HN 0.241 nan 8.250 nan 0.000 0.481 509 F N 2.596 122.572 119.950 0.044 0.000 2.236 509 F HA -0.146 4.340 4.527 -0.068 0.000 0.302 509 F C 1.818 177.602 175.800 -0.027 0.000 1.073 509 F CA 1.157 59.156 58.000 -0.003 0.000 1.336 509 F CB -0.039 38.956 39.000 -0.009 0.000 1.040 509 F HN -0.125 nan 8.300 nan 0.000 0.507 510 I N -1.615 119.029 120.570 0.123 0.000 2.406 510 I HA -0.260 3.875 4.170 -0.059 0.000 0.249 510 I C 1.619 177.603 176.117 -0.222 0.000 1.122 510 I CA 0.882 62.148 61.300 -0.056 0.000 1.431 510 I CB -0.450 37.474 38.000 -0.127 0.000 1.087 510 I HN 0.031 nan 8.210 nan 0.000 0.424 511 Y N -0.542 119.657 120.300 -0.170 0.000 2.373 511 Y HA -0.121 4.383 4.550 -0.077 0.000 0.293 511 Y C 2.341 178.153 175.900 -0.146 0.000 1.129 511 Y CA 0.843 58.843 58.100 -0.166 0.000 1.226 511 Y CB -0.147 38.194 38.460 -0.198 0.000 1.000 511 Y HN -0.091 nan 8.280 nan 0.000 0.549 512 V N -0.829 119.048 119.914 -0.062 0.000 2.300 512 V HA -0.214 3.870 4.120 -0.059 0.000 0.241 512 V C 2.425 178.394 176.094 -0.209 0.000 1.034 512 V CA 1.553 63.758 62.300 -0.158 0.000 1.021 512 V CB -1.050 30.605 31.823 -0.280 0.000 0.662 512 V HN 0.382 nan 8.190 nan 0.000 0.458 513 A N -0.030 122.591 122.820 -0.332 0.000 1.986 513 A HA -0.185 4.099 4.320 -0.059 0.000 0.220 513 A C 2.024 179.559 177.584 -0.081 0.000 1.171 513 A CA 1.849 53.741 52.037 -0.243 0.000 0.640 513 A CB -0.439 18.428 19.000 -0.222 0.000 0.811 513 A HN 0.449 nan 8.150 nan 0.000 0.451 514 I N -1.009 119.503 120.570 -0.097 0.000 2.852 514 I HA 0.006 4.141 4.170 -0.059 0.000 0.264 514 I C 2.679 178.827 176.117 0.052 0.000 1.179 514 I CA 1.023 62.295 61.300 -0.047 0.000 1.480 514 I CB -1.389 36.520 38.000 -0.150 0.000 1.111 514 I HN 0.329 nan 8.210 nan 0.000 0.441 515 A N 0.358 123.186 122.820 0.013 0.000 1.970 515 A HA -0.200 4.085 4.320 -0.059 0.000 0.216 515 A C 2.304 179.908 177.584 0.034 0.000 1.170 515 A CA 1.375 53.431 52.037 0.031 0.000 0.645 515 A CB -0.395 18.617 19.000 0.020 0.000 0.816 515 A HN 0.471 nan 8.150 nan 0.000 0.447 516 Q N -1.037 118.777 119.800 0.022 0.000 1.994 516 Q HA -0.136 4.169 4.340 -0.059 0.000 0.198 516 Q C 1.885 177.921 176.000 0.059 0.000 0.976 516 Q CA 1.751 57.563 55.803 0.015 0.000 0.828 516 Q CB -0.436 28.290 28.738 -0.019 0.000 0.894 516 Q HN 0.611 nan 8.270 nan 0.000 0.432 517 F N 0.747 120.665 119.950 -0.053 0.000 2.147 517 F HA -0.267 4.226 4.527 -0.056 0.000 0.301 517 F C 1.601 177.383 175.800 -0.030 0.000 1.084 517 F CA 1.582 59.561 58.000 -0.035 0.000 1.268 517 F CB -0.098 38.882 39.000 -0.035 0.000 1.009 517 F HN 0.155 nan 8.300 nan 0.000 0.486 518 I N 0.612 121.261 120.570 0.133 0.000 2.133 518 I HA -0.248 3.886 4.170 -0.059 0.000 0.238 518 I C 2.636 178.690 176.117 -0.105 0.000 1.074 518 I CA 1.731 63.029 61.300 -0.002 0.000 1.342 518 I CB -0.716 37.355 38.000 0.119 0.000 1.053 518 I HN 0.223 nan 8.210 nan 0.000 0.404 519 E N 0.490 120.661 120.200 -0.049 0.000 2.333 519 E HA -0.199 4.115 4.350 -0.059 0.000 0.198 519 E C 1.775 178.326 176.600 -0.082 0.000 1.007 519 E CA 1.415 57.783 56.400 -0.054 0.000 0.845 519 E CB 0.018 29.700 29.700 -0.029 0.000 0.766 519 E HN 0.371 nan 8.360 nan 0.000 0.507 520 T N -0.507 113.977 114.554 -0.116 0.000 3.044 520 T HA 0.009 4.323 4.350 -0.059 0.000 0.255 520 T C 1.666 176.256 174.700 -0.183 0.000 1.073 520 T CA 1.102 63.128 62.100 -0.123 0.000 1.125 520 T CB 0.003 68.809 68.868 -0.103 0.000 0.908 520 T HN 0.135 nan 8.240 nan 0.000 0.480 521 T N 1.605 115.979 114.554 -0.300 0.000 2.904 521 T HA 0.044 4.359 4.350 -0.059 0.000 0.267 521 T C 1.890 176.474 174.700 -0.194 0.000 1.059 521 T CA 0.871 62.767 62.100 -0.339 0.000 1.137 521 T CB 0.018 68.531 68.868 -0.593 0.000 0.879 521 T HN 0.318 nan 8.240 nan 0.000 0.467 522 K N 0.484 120.794 120.400 -0.149 0.000 2.262 522 K HA 0.118 4.402 4.320 -0.059 0.000 0.200 522 K C 2.212 178.768 176.600 -0.073 0.000 1.049 522 K CA 0.447 56.679 56.287 -0.092 0.000 0.979 522 K CB 0.092 32.551 32.500 -0.068 0.000 0.773 522 K HN 0.141 nan 8.250 nan 0.000 0.474 523 K N 1.720 122.074 120.400 -0.077 0.000 2.002 523 K HA -0.166 4.119 4.320 -0.059 0.000 0.209 523 K C 1.941 178.507 176.600 -0.057 0.000 1.048 523 K CA 1.505 57.757 56.287 -0.058 0.000 0.930 523 K CB 0.112 32.578 32.500 -0.057 0.000 0.714 523 K HN -0.204 nan 8.250 nan 0.000 0.438 524 K N 0.445 120.802 120.400 -0.070 0.000 2.034 524 K HA -0.144 4.140 4.320 -0.059 0.000 0.214 524 K C 1.755 178.323 176.600 -0.053 0.000 1.051 524 K CA 1.314 57.563 56.287 -0.062 0.000 0.931 524 K CB -0.405 32.048 32.500 -0.079 0.000 0.715 524 K HN 0.049 nan 8.250 nan 0.000 0.446 525 L N 0.754 121.941 121.223 -0.061 0.000 2.456 525 L HA -0.075 4.229 4.340 -0.059 0.000 0.224 525 L C 0.048 176.895 176.870 -0.038 0.000 1.148 525 L CA 1.140 55.951 54.840 -0.048 0.000 0.825 525 L CB -0.739 41.288 42.059 -0.053 0.000 0.937 525 L HN 0.327 nan 8.230 nan 0.000 0.450 526 E N -1.744 118.433 120.200 -0.039 0.000 2.553 526 E HA -0.171 4.143 4.350 -0.059 0.000 0.264 526 E C -0.194 176.390 176.600 -0.028 0.000 1.068 526 E CA 0.270 56.652 56.400 -0.031 0.000 0.774 526 E CB -1.541 28.143 29.700 -0.025 0.000 1.349 526 E HN 0.053 nan 8.360 nan 0.000 0.404 527 V N 1.908 121.803 119.914 -0.032 0.000 2.400 527 V HA 0.065 4.149 4.120 -0.059 0.000 0.263 527 V C 0.836 176.917 176.094 -0.023 0.000 1.026 527 V CA 0.706 62.990 62.300 -0.027 0.000 1.077 527 V CB -0.836 30.968 31.823 -0.032 0.000 1.054 527 V HN 0.274 nan 8.190 nan 0.000 0.477 528 L N 0.000 121.212 121.223 -0.018 0.000 2.949 528 L HA 0.000 4.305 4.340 -0.059 0.000 0.249 528 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 528 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 528 L HN 0.000 nan 8.230 nan 0.000 0.502