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 3agw_1_A DATA FIRST_RESID 55 DATA SEQUENCE IQRYVRKDGK CNVHHGNVRX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXAET DATA SEQUENCE LVFSTHAVIS MRDGKLCLMF RVGDLRNSHI VEASIRAKLI KSKQTSEGEF DATA SEQUENCE IPLNQTDINV GYYTGDDRLF LVSPLIISHE INQQSPFWEI SKAQLPKEEL DATA SEQUENCE EIVVILEGMV EATGMTCQAR SSYITSEILW GYRFTPVLTL EDGFYEVDYN DATA SEQUENCE SFHETYETST PSLSAKELAE LANR 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 55 I HA 0.000 nan 4.170 nan 0.000 0.288 55 I C 0.000 176.143 176.117 0.044 0.000 1.063 55 I CA 0.000 61.320 61.300 0.034 0.000 1.566 55 I CB 0.000 38.016 38.000 0.027 0.000 1.214 56 Q N 7.027 126.869 119.800 0.070 0.000 2.331 56 Q HA 0.506 4.846 4.340 0.001 0.000 0.257 56 Q C -0.610 175.499 176.000 0.180 0.000 0.957 56 Q CA -0.235 55.609 55.803 0.069 0.000 0.923 56 Q CB 1.130 29.854 28.738 -0.023 0.000 1.212 56 Q HN 0.598 nan 8.270 nan 0.000 0.443 57 R N 3.117 123.691 120.500 0.123 0.000 2.538 57 R HA -0.153 4.188 4.340 0.001 0.000 0.273 57 R C 0.099 176.579 176.300 0.299 0.000 0.967 57 R CA 0.325 56.517 56.100 0.153 0.000 1.101 57 R CB 0.116 30.459 30.300 0.073 0.000 0.908 57 R HN 0.761 nan 8.270 nan 0.000 0.411 58 Y N 2.692 123.040 120.300 0.080 0.000 2.220 58 Y HA -0.042 4.508 4.550 0.000 0.000 0.291 58 Y C 0.593 176.532 175.900 0.064 0.000 1.129 58 Y CA 0.998 59.109 58.100 0.018 0.000 1.161 58 Y CB 0.684 39.104 38.460 -0.067 0.000 0.997 58 Y HN 0.194 nan 8.280 nan 0.000 0.522 59 V N 1.769 121.765 119.914 0.137 0.000 2.709 59 V HA 0.392 4.513 4.120 0.001 0.000 0.308 59 V C -0.340 175.769 176.094 0.026 0.000 1.062 59 V CA -1.275 61.049 62.300 0.040 0.000 0.901 59 V CB 2.154 34.004 31.823 0.045 0.000 1.003 59 V HN -0.023 nan 8.190 nan 0.000 0.425 60 R N 2.417 122.920 120.500 0.005 0.000 2.560 60 R HA 0.375 4.715 4.340 0.001 0.000 0.270 60 R C 0.819 177.120 176.300 0.000 0.000 1.074 60 R CA -0.825 55.275 56.100 0.000 0.000 1.140 60 R CB 0.792 31.090 30.300 -0.005 0.000 1.073 60 R HN 0.533 nan 8.270 nan 0.000 0.527 61 K N 1.405 121.805 120.400 -0.001 0.000 2.160 61 K HA -0.169 4.151 4.320 0.001 0.000 0.206 61 K C 1.064 177.660 176.600 -0.007 0.000 1.047 61 K CA 1.639 57.923 56.287 -0.006 0.000 0.930 61 K CB -0.204 32.294 32.500 -0.003 0.000 0.720 61 K HN 0.653 nan 8.250 nan 0.000 0.450 62 D N -0.725 119.675 120.400 0.001 0.000 2.336 62 D HA 0.024 4.664 4.640 0.001 0.000 0.229 62 D C 1.090 177.391 176.300 0.001 0.000 1.061 62 D CA 0.778 54.780 54.000 0.003 0.000 0.875 62 D CB -0.056 40.751 40.800 0.012 0.000 0.904 62 D HN 0.267 nan 8.370 nan 0.000 0.525 63 G N 0.175 108.973 108.800 -0.003 0.000 2.176 63 G HA2 -0.306 3.654 3.960 0.001 0.000 0.253 63 G HA3 -0.306 3.654 3.960 0.001 0.000 0.253 63 G C 0.128 175.040 174.900 0.021 0.000 0.979 63 G CA 0.126 45.221 45.100 -0.008 0.000 0.641 63 G HN 0.470 nan 8.290 nan 0.000 0.530 64 K N -0.012 120.413 120.400 0.042 0.000 2.270 64 K HA 0.474 4.794 4.320 0.001 0.000 0.276 64 K C 0.386 177.027 176.600 0.068 0.000 1.023 64 K CA -0.231 56.106 56.287 0.084 0.000 0.955 64 K CB 0.975 33.526 32.500 0.085 0.000 0.975 64 K HN 0.201 nan 8.250 nan 0.000 0.471 65 C N 2.372 121.736 119.300 0.106 0.000 2.388 65 C HA 0.184 4.644 4.460 0.001 0.000 0.362 65 C C 0.758 175.743 174.990 -0.007 0.000 1.266 65 C CA -1.020 58.004 59.018 0.010 0.000 2.028 65 C CB -0.123 27.606 27.740 -0.017 0.000 2.440 65 C HN 0.715 nan 8.230 nan 0.000 0.547 66 N N 1.989 120.628 118.700 -0.100 0.000 3.091 66 N HA 0.204 4.945 4.740 0.001 0.000 0.301 66 N C -0.643 174.915 175.510 0.079 0.000 1.325 66 N CA 0.246 53.122 53.050 -0.290 0.000 1.143 66 N CB 0.246 38.509 38.487 -0.374 0.000 1.450 66 N HN 0.462 nan 8.380 nan 0.000 0.542 67 V N 0.351 120.407 119.914 0.236 0.000 2.789 67 V HA 0.295 4.415 4.120 0.001 0.000 0.311 67 V C -0.147 176.095 176.094 0.248 0.000 1.073 67 V CA -0.933 61.472 62.300 0.174 0.000 0.921 67 V CB 1.639 33.414 31.823 -0.081 0.000 1.009 67 V HN 0.491 nan 8.190 nan 0.000 0.426 68 H N 1.431 120.682 119.070 0.301 0.000 2.935 68 H HA -0.185 4.371 4.556 0.000 0.000 0.341 68 H C 0.324 175.682 175.328 0.050 0.000 1.161 68 H CA 0.786 56.932 56.048 0.164 0.000 1.135 68 H CB -0.908 28.917 29.762 0.105 0.000 1.605 68 H HN 1.106 nan 8.280 nan 0.000 0.409 69 H N 0.576 119.564 119.070 -0.136 0.000 3.094 69 H HA 0.274 4.830 4.556 0.001 0.000 0.320 69 H C 1.537 176.699 175.328 -0.277 0.000 1.000 69 H CA 2.031 57.698 56.048 -0.636 0.000 1.413 69 H CB 0.280 29.540 29.762 -0.835 0.000 1.405 69 H HN 0.807 nan 8.280 nan 0.000 0.586 70 G N 3.876 112.208 108.800 -0.781 0.000 2.157 70 G HA2 -0.348 3.612 3.960 0.001 0.000 0.248 70 G HA3 -0.348 3.612 3.960 0.001 0.000 0.248 70 G C 0.376 175.148 174.900 -0.214 0.000 0.979 70 G CA 0.185 44.981 45.100 -0.506 0.000 0.650 70 G HN 1.104 nan 8.290 nan 0.000 0.529 71 N N -0.672 117.953 118.700 -0.125 0.000 2.288 71 N HA 0.325 5.065 4.740 0.001 0.000 0.237 71 N C 0.651 176.123 175.510 -0.063 0.000 1.311 71 N CA 0.376 53.389 53.050 -0.062 0.000 0.909 71 N CB 1.791 40.281 38.487 0.005 0.000 1.167 71 N HN 0.418 nan 8.380 nan 0.000 0.476 72 V N -0.149 119.731 119.914 -0.056 0.000 3.253 72 V HA 0.150 4.271 4.120 0.001 0.000 0.320 72 V C 1.136 177.213 176.094 -0.027 0.000 1.442 72 V CA -0.342 61.934 62.300 -0.041 0.000 1.097 72 V CB -0.548 31.247 31.823 -0.046 0.000 1.008 72 V HN 0.595 nan 8.190 nan 0.000 0.463 203 E N 0.632 120.792 120.200 -0.067 0.000 2.222 203 E HA 0.736 5.086 4.350 0.001 0.000 0.272 203 E C -0.226 176.325 176.600 -0.082 0.000 0.982 203 E CA -0.657 55.691 56.400 -0.086 0.000 0.842 203 E CB 1.897 31.527 29.700 -0.116 0.000 1.144 203 E HN 0.488 nan 8.360 nan 0.000 0.397 204 T N 1.740 116.239 114.554 -0.090 0.000 2.885 204 T HA 0.328 4.678 4.350 0.001 0.000 0.285 204 T C -0.744 173.891 174.700 -0.108 0.000 1.019 204 T CA -0.806 61.248 62.100 -0.076 0.000 1.010 204 T CB 0.878 69.717 68.868 -0.047 0.000 1.022 204 T HN 0.442 nan 8.240 nan 0.000 0.466 205 L N 5.143 126.307 121.223 -0.099 0.000 2.416 205 L HA 0.482 4.823 4.340 0.001 0.000 0.272 205 L C -0.593 176.176 176.870 -0.168 0.000 1.161 205 L CA 0.185 54.929 54.840 -0.159 0.000 0.845 205 L CB 0.871 42.825 42.059 -0.176 0.000 1.119 205 L HN 0.450 nan 8.230 nan 0.000 0.464 206 V N 5.216 124.986 119.914 -0.240 0.000 2.435 206 V HA 0.391 4.512 4.120 0.001 0.000 0.290 206 V C -0.171 175.873 176.094 -0.083 0.000 1.030 206 V CA -0.547 61.653 62.300 -0.166 0.000 0.881 206 V CB 1.152 32.757 31.823 -0.363 0.000 0.983 206 V HN 0.445 nan 8.190 nan 0.000 0.445 207 F N 1.697 121.803 119.950 0.260 0.000 2.432 207 F HA 0.509 5.036 4.527 0.001 0.000 0.329 207 F C 1.097 177.295 175.800 0.664 0.000 1.076 207 F CA -0.467 57.798 58.000 0.443 0.000 1.018 207 F CB 1.601 40.770 39.000 0.282 0.000 1.201 207 F HN 0.575 nan 8.300 nan 0.000 0.489 208 S N -0.869 115.396 115.700 0.941 0.000 2.568 208 S HA 0.037 4.507 4.470 0.001 0.000 0.282 208 S C 1.173 176.266 174.600 0.822 0.000 1.338 208 S CA -0.076 58.698 58.200 0.956 0.000 1.045 208 S CB 0.871 64.443 63.200 0.620 0.000 0.873 208 S HN 0.834 nan 8.310 nan 0.000 0.516 209 T N -1.139 113.815 114.554 0.668 0.000 2.849 209 T HA -0.103 4.247 4.350 0.001 0.000 0.270 209 T C 0.599 175.457 174.700 0.262 0.000 1.066 209 T CA 1.010 63.286 62.100 0.295 0.000 1.130 209 T CB -0.729 68.219 68.868 0.133 0.000 0.864 209 T HN 0.813 nan 8.240 nan 0.000 0.481 210 H N 0.064 119.440 119.070 0.509 0.000 2.747 210 H HA 0.707 5.264 4.556 0.001 0.000 0.371 210 H C -0.509 174.867 175.328 0.080 0.000 1.161 210 H CA -0.859 55.360 56.048 0.285 0.000 1.167 210 H CB 2.102 31.915 29.762 0.085 0.000 1.732 210 H HN 0.348 nan 8.280 nan 0.000 0.544 211 A N 1.669 124.348 122.820 -0.235 0.000 2.294 211 A HA 0.653 4.973 4.320 0.001 0.000 0.330 211 A C -0.122 177.367 177.584 -0.158 0.000 1.133 211 A CA -0.550 51.325 52.037 -0.271 0.000 0.836 211 A CB 0.927 19.578 19.000 -0.583 0.000 1.190 211 A HN 0.441 nan 8.150 nan 0.000 0.492 212 V N -1.159 118.649 119.914 -0.176 0.000 2.962 212 V HA 0.812 4.933 4.120 0.001 0.000 0.313 212 V C -0.767 175.200 176.094 -0.211 0.000 1.099 212 V CA -0.737 61.426 62.300 -0.229 0.000 0.971 212 V CB 1.540 33.135 31.823 -0.381 0.000 1.028 212 V HN 0.715 nan 8.190 nan 0.000 0.430 213 I N 3.601 124.011 120.570 -0.266 0.000 2.436 213 I HA 0.831 5.001 4.170 0.001 0.000 0.289 213 I C -0.002 175.819 176.117 -0.494 0.000 1.010 213 I CA 0.022 61.063 61.300 -0.430 0.000 1.098 213 I CB 2.020 39.615 38.000 -0.675 0.000 1.266 213 I HN 1.140 nan 8.210 nan 0.000 0.434 214 S N 5.605 121.067 115.700 -0.397 0.000 2.636 214 S HA 0.562 5.033 4.470 0.001 0.000 0.266 214 S C -1.072 173.390 174.600 -0.230 0.000 1.147 214 S CA -1.178 56.824 58.200 -0.330 0.000 0.815 214 S CB 1.415 64.457 63.200 -0.264 0.000 1.119 214 S HN 0.291 nan 8.310 nan 0.000 0.470 215 M N 1.412 120.911 119.600 -0.168 0.000 2.249 215 M HA 0.489 4.969 4.480 0.001 0.000 0.351 215 M C -0.198 176.051 176.300 -0.085 0.000 1.180 215 M CA 0.306 55.539 55.300 -0.110 0.000 1.127 215 M CB 0.544 33.099 32.600 -0.075 0.000 1.546 215 M HN 0.716 nan 8.290 nan 0.000 0.461 216 R N 1.830 122.291 120.500 -0.065 0.000 2.518 216 R HA 0.206 4.546 4.340 0.001 0.000 0.296 216 R C -1.032 175.248 176.300 -0.032 0.000 1.080 216 R CA -0.573 55.499 56.100 -0.047 0.000 0.922 216 R CB 1.161 31.433 30.300 -0.048 0.000 1.184 216 R HN 0.702 nan 8.270 nan 0.000 0.445 217 D N 1.990 122.376 120.400 -0.024 0.000 2.772 217 D HA -0.180 4.461 4.640 0.001 0.000 0.233 217 D C 0.870 177.163 176.300 -0.010 0.000 1.143 217 D CA 2.016 56.007 54.000 -0.015 0.000 0.700 217 D CB -0.816 39.975 40.800 -0.014 0.000 1.076 217 D HN 1.107 nan 8.370 nan 0.000 0.430 218 G N -1.101 107.692 108.800 -0.012 0.000 2.176 218 G HA2 -0.320 3.641 3.960 0.001 0.000 0.253 218 G HA3 -0.320 3.641 3.960 0.001 0.000 0.253 218 G C 0.119 175.021 174.900 0.003 0.000 0.979 218 G CA 0.534 45.632 45.100 -0.003 0.000 0.641 218 G HN 0.345 nan 8.290 nan 0.000 0.530 219 K N -0.074 120.321 120.400 -0.008 0.000 2.292 219 K HA 0.616 4.936 4.320 0.001 0.000 0.257 219 K C -0.316 176.263 176.600 -0.036 0.000 0.940 219 K CA -1.166 55.120 56.287 -0.002 0.000 0.811 219 K CB 2.499 34.996 32.500 -0.004 0.000 1.120 219 K HN 0.142 nan 8.250 nan 0.000 0.428 220 L N 2.390 123.594 121.223 -0.032 0.000 2.410 220 L HA 0.108 4.449 4.340 0.001 0.000 0.273 220 L C -0.830 175.975 176.870 -0.109 0.000 1.144 220 L CA 0.319 55.099 54.840 -0.099 0.000 0.863 220 L CB 0.203 42.205 42.059 -0.096 0.000 1.140 220 L HN 0.644 nan 8.230 nan 0.000 0.463 221 C N 4.980 124.186 119.300 -0.157 0.000 2.547 221 C HA 0.532 4.992 4.460 0.001 0.000 0.313 221 C C -0.260 174.637 174.990 -0.156 0.000 1.191 221 C CA -1.218 57.717 59.018 -0.137 0.000 1.474 221 C CB 1.338 29.018 27.740 -0.100 0.000 2.081 221 C HN 0.776 nan 8.230 nan 0.000 0.476 222 L N 3.735 124.902 121.223 -0.093 0.000 2.289 222 L HA 0.773 5.113 4.340 0.001 0.000 0.285 222 L C -0.554 176.330 176.870 0.024 0.000 1.049 222 L CA 0.263 55.045 54.840 -0.097 0.000 0.804 222 L CB 0.416 42.367 42.059 -0.180 0.000 1.195 222 L HN 0.747 nan 8.230 nan 0.000 0.428 223 M N 5.804 125.425 119.600 0.036 0.000 2.518 223 M HA 0.592 5.072 4.480 0.001 0.000 0.300 223 M C -1.257 175.225 176.300 0.304 0.000 1.175 223 M CA -0.467 54.898 55.300 0.108 0.000 0.890 223 M CB 2.178 34.854 32.600 0.127 0.000 1.710 223 M HN 0.620 nan 8.290 nan 0.000 0.453 224 F N -0.938 119.080 119.950 0.114 0.000 2.643 224 F HA 0.859 5.386 4.527 0.000 0.000 0.314 224 F C -1.166 174.520 175.800 -0.189 0.000 1.096 224 F CA -1.195 56.851 58.000 0.077 0.000 0.953 224 F CB 1.510 40.525 39.000 0.025 0.000 1.345 224 F HN 0.505 nan 8.300 nan 0.000 0.468 225 R N 1.497 121.853 120.500 -0.240 0.000 2.460 225 R HA 0.780 5.120 4.340 0.001 0.000 0.303 225 R C -2.068 174.266 176.300 0.058 0.000 0.968 225 R CA -0.874 54.920 56.100 -0.511 0.000 0.889 225 R CB 1.912 31.505 30.300 -1.178 0.000 1.123 225 R HN 0.854 nan 8.270 nan 0.000 0.455 226 V N 4.283 124.201 119.914 0.008 0.000 2.540 226 V HA 0.763 4.883 4.120 0.001 0.000 0.302 226 V C -0.183 175.997 176.094 0.144 0.000 1.035 226 V CA -0.279 62.081 62.300 0.100 0.000 0.873 226 V CB 1.621 33.476 31.823 0.054 0.000 0.992 226 V HN 0.944 nan 8.190 nan 0.000 0.428 227 G N 4.388 113.332 108.800 0.240 0.000 2.502 227 G HA2 0.562 4.522 3.960 0.001 0.000 0.305 227 G HA3 0.562 4.522 3.960 0.001 0.000 0.305 227 G C -0.730 174.206 174.900 0.060 0.000 1.190 227 G CA -0.355 44.919 45.100 0.289 0.000 0.933 227 G HN 0.854 nan 8.290 nan 0.000 0.503 228 D N -1.036 119.425 120.400 0.101 0.000 2.487 228 D HA 0.347 4.988 4.640 0.001 0.000 0.262 228 D C -0.250 176.022 176.300 -0.048 0.000 1.130 228 D CA -0.796 53.220 54.000 0.027 0.000 1.038 228 D CB 1.191 42.039 40.800 0.081 0.000 1.142 228 D HN 0.205 nan 8.370 nan 0.000 0.575 229 L N 1.124 122.297 121.223 -0.082 0.000 2.265 229 L HA 0.339 4.679 4.340 0.001 0.000 0.289 229 L C 1.971 178.736 176.870 -0.174 0.000 1.033 229 L CA -0.733 54.026 54.840 -0.134 0.000 0.814 229 L CB 1.618 43.611 42.059 -0.110 0.000 1.203 229 L HN 0.437 nan 8.230 nan 0.000 0.423 230 R N 2.622 122.968 120.500 -0.258 0.000 2.117 230 R HA -0.175 4.165 4.340 0.001 0.000 0.243 230 R C 0.608 176.756 176.300 -0.253 0.000 1.143 230 R CA 2.102 57.974 56.100 -0.380 0.000 0.968 230 R CB 0.154 30.197 30.300 -0.428 0.000 0.863 230 R HN 0.700 nan 8.270 nan 0.000 0.444 231 N N -0.958 117.629 118.700 -0.189 0.000 2.197 231 N HA 0.065 4.805 4.740 0.001 0.000 0.228 231 N C -1.448 173.988 175.510 -0.123 0.000 1.212 231 N CA -0.236 52.728 53.050 -0.143 0.000 0.883 231 N CB 1.439 39.856 38.487 -0.118 0.000 1.107 231 N HN 0.063 nan 8.380 nan 0.000 0.519 232 S N -0.959 114.657 115.700 -0.139 0.000 2.541 232 S HA 0.353 4.823 4.470 0.001 0.000 0.271 232 S C -1.143 173.369 174.600 -0.147 0.000 1.133 232 S CA -0.957 57.177 58.200 -0.111 0.000 0.876 232 S CB 1.464 64.637 63.200 -0.046 0.000 1.105 232 S HN 0.037 nan 8.310 nan 0.000 0.470 233 H N 1.016 120.078 119.070 -0.014 0.000 2.707 233 H HA 0.401 4.957 4.556 0.001 0.000 0.359 233 H C -0.367 174.956 175.328 -0.008 0.000 1.113 233 H CA 0.133 56.172 56.048 -0.015 0.000 1.422 233 H CB 0.607 30.373 29.762 0.007 0.000 1.443 233 H HN 0.510 nan 8.280 nan 0.000 0.591 234 I N 3.072 123.718 120.570 0.128 0.000 2.362 234 I HA 0.112 4.283 4.170 0.001 0.000 0.289 234 I C 0.002 176.177 176.117 0.097 0.000 0.994 234 I CA -0.640 60.709 61.300 0.082 0.000 1.158 234 I CB 1.528 39.556 38.000 0.046 0.000 1.315 234 I HN 0.065 nan 8.210 nan 0.000 0.451 235 V N 5.623 125.585 119.914 0.080 0.000 2.539 235 V HA 0.171 4.291 4.120 0.001 0.000 0.292 235 V C 0.813 176.946 176.094 0.064 0.000 1.045 235 V CA -0.279 62.063 62.300 0.071 0.000 0.945 235 V CB 1.227 33.082 31.823 0.053 0.000 0.993 235 V HN 0.936 nan 8.190 nan 0.000 0.464 236 E N 1.615 121.855 120.200 0.067 0.000 2.389 236 E HA -0.230 4.121 4.350 0.001 0.000 0.243 236 E C 0.255 176.897 176.600 0.070 0.000 1.154 236 E CA 0.313 56.751 56.400 0.062 0.000 0.723 236 E CB -0.555 29.174 29.700 0.048 0.000 1.261 236 E HN 0.952 nan 8.360 nan 0.000 0.390 237 A N 1.292 124.161 122.820 0.082 0.000 2.401 237 A HA 0.519 4.839 4.320 0.001 0.000 0.259 237 A C 0.245 177.884 177.584 0.092 0.000 1.103 237 A CA 0.520 52.607 52.037 0.084 0.000 0.789 237 A CB 0.861 19.911 19.000 0.083 0.000 1.035 237 A HN 0.527 nan 8.150 nan 0.000 0.491 238 S N 1.730 117.488 115.700 0.097 0.000 2.540 238 S HA 0.651 5.121 4.470 0.001 0.000 0.275 238 S C -0.951 173.727 174.600 0.131 0.000 1.123 238 S CA -0.598 57.666 58.200 0.108 0.000 0.907 238 S CB 1.186 64.445 63.200 0.099 0.000 1.081 238 S HN 1.050 nan 8.310 nan 0.000 0.476 239 I N 2.584 123.244 120.570 0.151 0.000 2.441 239 I HA 0.685 4.856 4.170 0.001 0.000 0.295 239 I C -0.264 175.955 176.117 0.169 0.000 0.994 239 I CA -0.639 60.784 61.300 0.204 0.000 1.144 239 I CB 1.347 39.501 38.000 0.256 0.000 1.314 239 I HN 0.947 nan 8.210 nan 0.000 0.445 240 R N 5.809 126.401 120.500 0.152 0.000 2.855 240 R HA 1.004 5.345 4.340 0.001 0.000 0.266 240 R C -1.628 174.717 176.300 0.076 0.000 1.034 240 R CA -1.358 54.792 56.100 0.083 0.000 0.944 240 R CB 1.536 31.842 30.300 0.011 0.000 1.219 240 R HN 0.612 nan 8.270 nan 0.000 0.474 241 A N 1.108 123.941 122.820 0.021 0.000 2.566 241 A HA 0.587 4.907 4.320 0.001 0.000 0.297 241 A C -1.540 176.016 177.584 -0.046 0.000 1.059 241 A CA -0.993 51.031 52.037 -0.022 0.000 0.691 241 A CB 1.866 20.878 19.000 0.020 0.000 1.282 241 A HN 0.475 nan 8.150 nan 0.000 0.401 242 K N 1.200 121.563 120.400 -0.062 0.000 2.324 242 K HA 0.534 4.855 4.320 0.001 0.000 0.253 242 K C -1.290 175.286 176.600 -0.040 0.000 0.932 242 K CA -0.657 55.595 56.287 -0.058 0.000 0.799 242 K CB 2.231 34.692 32.500 -0.066 0.000 1.154 242 K HN 0.643 nan 8.250 nan 0.000 0.425 243 L N 3.784 124.987 121.223 -0.033 0.000 2.290 243 L HA 0.338 4.678 4.340 0.001 0.000 0.284 243 L C -0.678 176.164 176.870 -0.046 0.000 1.078 243 L CA -0.189 54.637 54.840 -0.024 0.000 0.815 243 L CB 0.397 42.421 42.059 -0.059 0.000 1.162 243 L HN 0.396 nan 8.230 nan 0.000 0.435 244 I N 5.930 126.477 120.570 -0.038 0.000 2.330 244 I HA 0.428 4.598 4.170 0.001 0.000 0.289 244 I C -0.272 175.816 176.117 -0.047 0.000 1.001 244 I CA -0.351 60.920 61.300 -0.049 0.000 1.193 244 I CB 0.825 38.797 38.000 -0.046 0.000 1.345 244 I HN 0.653 nan 8.210 nan 0.000 0.461 245 K N 4.149 124.510 120.400 -0.065 0.000 2.589 245 K HA 0.342 4.662 4.320 0.001 0.000 0.253 245 K C -0.831 175.714 176.600 -0.092 0.000 0.974 245 K CA -0.315 55.935 56.287 -0.061 0.000 0.835 245 K CB 1.579 34.040 32.500 -0.065 0.000 1.272 245 K HN 0.528 nan 8.250 nan 0.000 0.444 246 S N 3.190 118.838 115.700 -0.086 0.000 2.558 246 S HA 0.011 4.482 4.470 0.001 0.000 0.293 246 S C -0.476 174.029 174.600 -0.158 0.000 1.292 246 S CA 0.208 58.300 58.200 -0.181 0.000 1.063 246 S CB 0.209 63.382 63.200 -0.046 0.000 0.831 246 S HN 0.606 nan 8.310 nan 0.000 0.499 247 K N 2.130 122.354 120.400 -0.295 0.000 2.508 247 K HA 0.493 4.814 4.320 0.001 0.000 0.260 247 K C -1.404 175.126 176.600 -0.117 0.000 0.949 247 K CA -0.945 55.261 56.287 -0.135 0.000 0.834 247 K CB 1.438 33.878 32.500 -0.099 0.000 1.365 247 K HN 0.499 nan 8.250 nan 0.000 0.437 248 Q N 2.068 121.898 119.800 0.050 0.000 2.322 248 Q HA 0.229 4.570 4.340 0.001 0.000 0.265 248 Q C -0.709 175.319 176.000 0.046 0.000 0.985 248 Q CA -0.704 55.163 55.803 0.106 0.000 0.849 248 Q CB 1.739 30.588 28.738 0.185 0.000 1.274 248 Q HN 0.816 nan 8.270 nan 0.000 0.449 249 T N -0.171 114.401 114.554 0.031 0.000 2.813 249 T HA 0.055 4.405 4.350 0.001 0.000 0.297 249 T C 1.352 176.070 174.700 0.030 0.000 1.036 249 T CA 0.016 62.128 62.100 0.020 0.000 1.044 249 T CB 1.095 69.970 68.868 0.011 0.000 0.993 249 T HN 0.711 nan 8.240 nan 0.000 0.535 250 S N -0.082 115.631 115.700 0.023 0.000 2.469 250 S HA -0.122 4.348 4.470 0.001 0.000 0.238 250 S C 1.282 175.895 174.600 0.023 0.000 0.998 250 S CA 0.948 59.162 58.200 0.023 0.000 0.957 250 S CB -0.614 62.597 63.200 0.019 0.000 0.764 250 S HN 0.818 nan 8.310 nan 0.000 0.514 251 E N 0.692 120.906 120.200 0.023 0.000 2.474 251 E HA 0.370 4.720 4.350 0.001 0.000 0.194 251 E C 1.280 177.897 176.600 0.029 0.000 1.041 251 E CA 0.500 56.913 56.400 0.022 0.000 0.874 251 E CB 0.076 29.786 29.700 0.018 0.000 0.914 251 E HN 0.633 nan 8.360 nan 0.000 0.498 252 G N 1.237 110.061 108.800 0.040 0.000 2.144 252 G HA2 -0.304 3.656 3.960 0.001 0.000 0.218 252 G HA3 -0.304 3.656 3.960 0.001 0.000 0.218 252 G C -0.101 174.845 174.900 0.078 0.000 0.988 252 G CA -0.019 45.114 45.100 0.055 0.000 0.659 252 G HN 0.277 nan 8.290 nan 0.000 0.522 253 E N -0.135 120.105 120.200 0.067 0.000 2.290 253 E HA 0.477 4.827 4.350 0.001 0.000 0.277 253 E C -0.713 175.955 176.600 0.112 0.000 1.035 253 E CA -0.880 55.564 56.400 0.074 0.000 0.873 253 E CB 0.262 29.981 29.700 0.031 0.000 1.029 253 E HN 0.175 nan 8.360 nan 0.000 0.419 254 F N 6.930 126.877 119.950 -0.004 0.000 2.361 254 F HA 0.283 4.811 4.527 0.001 0.000 0.364 254 F C -0.719 175.077 175.800 -0.007 0.000 1.120 254 F CA -1.046 56.951 58.000 -0.005 0.000 1.102 254 F CB 0.461 39.458 39.000 -0.005 0.000 1.183 254 F HN 0.291 nan 8.300 nan 0.000 0.476 255 I N 8.777 128.974 120.570 -0.623 0.000 2.307 255 I HA 0.265 4.436 4.170 0.001 0.000 0.287 255 I C -2.417 173.264 176.117 -0.727 0.000 1.054 255 I CA -2.943 58.064 61.300 -0.490 0.000 1.218 255 I CB 0.381 38.219 38.000 -0.271 0.000 1.398 255 I HN 0.341 nan 8.210 nan 0.000 0.475 256 P HA 0.137 nan 4.420 nan 0.000 0.271 256 P C 0.231 177.405 177.300 -0.209 0.000 1.220 256 P CA -0.303 62.562 63.100 -0.392 0.000 0.768 256 P CB 1.292 32.961 31.700 -0.051 0.000 0.848 257 L N -0.194 120.935 121.223 -0.157 0.000 4.001 257 L HA -0.247 4.093 4.340 0.001 0.000 0.413 257 L C 0.445 177.250 176.870 -0.109 0.000 1.185 257 L CA 0.596 55.377 54.840 -0.098 0.000 0.963 257 L CB -3.028 38.994 42.059 -0.061 0.000 1.976 257 L HN 0.549 nan 8.230 nan 0.000 0.939 258 N N 1.094 119.706 118.700 -0.146 0.000 2.292 258 N HA 0.046 4.786 4.740 0.001 0.000 0.258 258 N C 0.227 175.683 175.510 -0.091 0.000 1.261 258 N CA 0.854 53.831 53.050 -0.123 0.000 0.845 258 N CB 0.423 38.825 38.487 -0.142 0.000 1.064 258 N HN 0.396 nan 8.380 nan 0.000 0.471 259 Q N 1.268 121.021 119.800 -0.078 0.000 2.256 259 Q HA 0.466 4.806 4.340 0.001 0.000 0.257 259 Q C -0.655 175.306 176.000 -0.064 0.000 0.936 259 Q CA -0.691 55.072 55.803 -0.068 0.000 0.903 259 Q CB 1.573 30.274 28.738 -0.063 0.000 1.263 259 Q HN 0.741 nan 8.270 nan 0.000 0.440 260 T N -1.631 112.886 114.554 -0.062 0.000 2.916 260 T HA 0.299 4.650 4.350 0.001 0.000 0.305 260 T C -0.981 173.684 174.700 -0.058 0.000 1.119 260 T CA -1.024 61.042 62.100 -0.057 0.000 1.008 260 T CB 1.634 70.472 68.868 -0.050 0.000 1.129 260 T HN 0.420 nan 8.240 nan 0.000 0.480 261 D N 1.243 121.603 120.400 -0.066 0.000 2.348 261 D HA 0.389 5.029 4.640 0.001 0.000 0.253 261 D C -0.289 175.976 176.300 -0.059 0.000 1.161 261 D CA -0.257 53.693 54.000 -0.084 0.000 0.876 261 D CB 0.424 41.140 40.800 -0.140 0.000 1.160 261 D HN 0.496 nan 8.370 nan 0.000 0.459 262 I N 3.481 124.015 120.570 -0.061 0.000 2.315 262 I HA 0.130 4.300 4.170 0.001 0.000 0.291 262 I C 0.353 176.462 176.117 -0.014 0.000 1.006 262 I CA -0.818 60.430 61.300 -0.087 0.000 1.265 262 I CB 1.054 38.955 38.000 -0.165 0.000 1.387 262 I HN 0.384 nan 8.210 nan 0.000 0.475 263 N N 6.859 125.635 118.700 0.127 0.000 2.427 263 N HA 0.049 4.789 4.740 0.001 0.000 0.269 263 N C -0.024 175.665 175.510 0.298 0.000 1.235 263 N CA 0.009 53.186 53.050 0.212 0.000 0.934 263 N CB 0.950 39.617 38.487 0.301 0.000 1.121 263 N HN 0.461 nan 8.380 nan 0.000 0.480 264 V N 1.085 121.111 119.914 0.186 0.000 2.838 264 V HA 0.615 4.736 4.120 0.001 0.000 0.363 264 V C 0.981 177.158 176.094 0.137 0.000 1.324 264 V CA 0.014 62.427 62.300 0.188 0.000 1.220 264 V CB 0.044 31.993 31.823 0.209 0.000 1.328 264 V HN 0.678 nan 8.190 nan 0.000 0.595 265 G N -0.191 108.690 108.800 0.136 0.000 2.198 265 G HA2 -0.301 3.659 3.960 0.001 0.000 0.156 265 G HA3 -0.301 3.659 3.960 0.001 0.000 0.156 265 G C 0.276 175.238 174.900 0.102 0.000 1.012 265 G CA 0.228 45.395 45.100 0.112 0.000 0.692 265 G HN 0.570 nan 8.290 nan 0.000 0.492 266 Y N 1.049 121.289 120.300 -0.100 0.000 2.151 266 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 266 Y C 2.336 178.127 175.900 -0.182 0.000 1.166 266 Y CA 2.527 60.502 58.100 -0.208 0.000 1.163 266 Y CB -0.184 38.028 38.460 -0.412 0.000 0.974 266 Y HN 0.406 nan 8.280 nan 0.000 0.511 267 Y N -1.104 119.201 120.300 0.008 0.000 2.475 267 Y HA -0.001 4.549 4.550 0.001 0.000 0.289 267 Y C 2.336 178.186 175.900 -0.082 0.000 1.121 267 Y CA 1.225 59.267 58.100 -0.097 0.000 1.257 267 Y CB -0.582 37.872 38.460 -0.010 0.000 1.026 267 Y HN 0.223 nan 8.280 nan 0.000 0.555 268 T N -4.864 109.743 114.554 0.088 0.000 3.085 268 T HA 0.428 4.779 4.350 0.001 0.000 0.264 268 T C 1.711 176.419 174.700 0.014 0.000 1.019 268 T CA 0.267 62.395 62.100 0.046 0.000 0.910 268 T CB 0.069 68.971 68.868 0.057 0.000 1.059 268 T HN 0.365 nan 8.240 nan 0.000 0.542 269 G N 1.923 110.719 108.800 -0.007 0.000 2.168 269 G HA2 -0.275 3.685 3.960 0.001 0.000 0.263 269 G HA3 -0.275 3.685 3.960 0.001 0.000 0.263 269 G C 0.557 175.476 174.900 0.030 0.000 0.977 269 G CA 0.397 45.498 45.100 0.001 0.000 0.659 269 G HN 0.548 nan 8.290 nan 0.000 0.533 270 D N 0.939 121.364 120.400 0.041 0.000 2.371 270 D HA -0.014 4.627 4.640 0.001 0.000 0.221 270 D C 1.871 178.209 176.300 0.063 0.000 0.986 270 D CA 1.112 55.142 54.000 0.049 0.000 0.899 270 D CB -0.063 40.763 40.800 0.044 0.000 0.902 270 D HN 0.686 nan 8.370 nan 0.000 0.530 271 D N 0.086 120.533 120.400 0.079 0.000 2.349 271 D HA -0.092 4.549 4.640 0.001 0.000 0.224 271 D C 0.409 176.768 176.300 0.098 0.000 1.029 271 D CA 0.073 54.133 54.000 0.100 0.000 0.879 271 D CB -0.229 40.652 40.800 0.134 0.000 0.906 271 D HN 0.043 nan 8.370 nan 0.000 0.528 272 R N 0.709 121.259 120.500 0.083 0.000 2.198 272 R HA 0.444 4.784 4.340 0.001 0.000 0.339 272 R C -0.257 176.103 176.300 0.100 0.000 1.020 272 R CA -0.470 55.681 56.100 0.085 0.000 0.864 272 R CB 1.378 31.718 30.300 0.066 0.000 1.105 272 R HN 0.077 nan 8.270 nan 0.000 0.463 273 L N 3.239 124.530 121.223 0.114 0.000 2.334 273 L HA 0.376 4.716 4.340 0.001 0.000 0.277 273 L C -0.266 176.726 176.870 0.203 0.000 1.075 273 L CA -0.666 54.251 54.840 0.128 0.000 0.804 273 L CB 0.728 42.843 42.059 0.093 0.000 1.174 273 L HN 0.477 nan 8.230 nan 0.000 0.438 274 F N 4.631 124.610 119.950 0.049 0.000 2.291 274 F HA 0.332 4.859 4.527 0.001 0.000 0.368 274 F C -0.551 175.296 175.800 0.079 0.000 1.085 274 F CA -0.990 57.043 58.000 0.056 0.000 1.165 274 F CB 0.708 39.741 39.000 0.056 0.000 1.429 274 F HN 0.161 nan 8.300 nan 0.000 0.503 275 L N 8.061 129.166 121.223 -0.197 0.000 2.407 275 L HA 0.329 4.670 4.340 0.001 0.000 0.261 275 L C 0.118 176.849 176.870 -0.231 0.000 1.108 275 L CA -0.081 54.674 54.840 -0.142 0.000 0.995 275 L CB 0.428 42.468 42.059 -0.031 0.000 1.349 275 L HN 0.477 nan 8.230 nan 0.000 0.423 276 V N 0.040 119.748 119.914 -0.343 0.000 3.432 276 V HA 0.554 4.674 4.120 0.001 0.000 0.298 276 V C 0.417 176.470 176.094 -0.068 0.000 1.464 276 V CA 0.616 62.745 62.300 -0.284 0.000 1.046 276 V CB -0.438 31.040 31.823 -0.576 0.000 0.887 276 V HN 0.658 nan 8.190 nan 0.000 0.441 277 S N -1.343 114.368 115.700 0.018 0.000 2.615 277 S HA 0.740 5.210 4.470 0.001 0.000 0.269 277 S C -3.455 171.196 174.600 0.086 0.000 1.161 277 S CA -1.295 56.968 58.200 0.106 0.000 0.817 277 S CB 1.346 64.600 63.200 0.090 0.000 1.131 277 S HN 0.034 nan 8.310 nan 0.000 0.467 278 P HA 0.406 nan 4.420 nan 0.000 0.268 278 P C -1.100 176.164 177.300 -0.060 0.000 1.205 278 P CA -0.122 63.023 63.100 0.075 0.000 0.771 278 P CB 0.223 31.978 31.700 0.093 0.000 0.858 279 L N 3.350 124.515 121.223 -0.096 0.000 2.346 279 L HA 0.505 4.845 4.340 0.001 0.000 0.274 279 L C 0.237 176.945 176.870 -0.269 0.000 1.007 279 L CA -0.924 53.828 54.840 -0.147 0.000 0.818 279 L CB 1.478 43.484 42.059 -0.088 0.000 1.284 279 L HN 0.213 nan 8.230 nan 0.000 0.424 280 I N 3.898 124.296 120.570 -0.288 0.000 2.337 280 I HA 0.193 4.364 4.170 0.001 0.000 0.291 280 I C -0.212 175.712 176.117 -0.322 0.000 1.046 280 I CA -0.264 60.818 61.300 -0.363 0.000 1.324 280 I CB 0.824 38.677 38.000 -0.245 0.000 1.409 280 I HN 0.286 nan 8.210 nan 0.000 0.494 281 I N 5.370 125.624 120.570 -0.526 0.000 2.353 281 I HA 0.240 4.411 4.170 0.001 0.000 0.293 281 I C 0.347 176.226 176.117 -0.396 0.000 0.992 281 I CA -0.012 60.968 61.300 -0.533 0.000 1.268 281 I CB 1.409 38.816 38.000 -0.989 0.000 1.387 281 I HN 0.441 nan 8.210 nan 0.000 0.478 282 S N 5.249 120.853 115.700 -0.161 0.000 2.478 282 S HA 0.417 4.887 4.470 0.001 0.000 0.312 282 S C -0.839 173.800 174.600 0.065 0.000 1.094 282 S CA -0.436 57.736 58.200 -0.048 0.000 1.081 282 S CB 0.416 63.588 63.200 -0.045 0.000 1.007 282 S HN 0.649 nan 8.310 nan 0.000 0.475 283 H N 2.773 121.849 119.070 0.011 0.000 2.551 283 H HA 0.452 5.008 4.556 0.001 0.000 0.321 283 H C -0.289 175.065 175.328 0.042 0.000 1.028 283 H CA -0.479 55.604 56.048 0.059 0.000 1.215 283 H CB 0.872 30.694 29.762 0.100 0.000 1.414 283 H HN 0.660 nan 8.280 nan 0.000 0.480 284 E N 5.461 125.437 120.200 -0.372 0.000 2.259 284 E HA 0.164 4.514 4.350 0.001 0.000 0.281 284 E C -0.419 175.887 176.600 -0.490 0.000 1.037 284 E CA -0.554 55.663 56.400 -0.305 0.000 0.854 284 E CB 0.585 30.208 29.700 -0.128 0.000 1.051 284 E HN 0.696 nan 8.360 nan 0.000 0.409 285 I N 6.140 126.571 120.570 -0.233 0.000 2.260 285 I HA 0.068 4.238 4.170 0.001 0.000 0.297 285 I C 0.053 176.304 176.117 0.224 0.000 1.143 285 I CA -0.457 60.852 61.300 0.013 0.000 1.271 285 I CB -0.506 37.594 38.000 0.167 0.000 1.461 285 I HN 0.481 nan 8.210 nan 0.000 0.530 286 N N 3.825 122.587 118.700 0.103 0.000 2.813 286 N HA 0.137 4.877 4.740 0.001 0.000 0.320 286 N C 0.594 175.765 175.510 -0.565 0.000 1.315 286 N CA -0.825 52.183 53.050 -0.070 0.000 0.871 286 N CB 0.353 38.760 38.487 -0.133 0.000 1.241 286 N HN 0.354 nan 8.380 nan 0.000 0.602 287 Q N -1.458 117.595 119.800 -1.244 0.000 2.297 287 Q HA -0.155 4.186 4.340 0.001 0.000 0.208 287 Q C 0.481 176.059 176.000 -0.704 0.000 0.981 287 Q CA 1.625 56.456 55.803 -1.621 0.000 0.876 287 Q CB 0.004 28.087 28.738 -1.091 0.000 0.921 287 Q HN 0.578 nan 8.270 nan 0.000 0.446 288 Q N -0.581 119.020 119.800 -0.332 0.000 2.319 288 Q HA 0.157 4.498 4.340 0.001 0.000 0.202 288 Q C -0.064 175.958 176.000 0.037 0.000 0.896 288 Q CA 0.031 55.770 55.803 -0.105 0.000 0.942 288 Q CB 1.127 29.850 28.738 -0.025 0.000 1.083 288 Q HN 0.100 nan 8.270 nan 0.000 0.510 289 S N 0.929 116.687 115.700 0.097 0.000 2.586 289 S HA 0.266 4.736 4.470 0.001 0.000 0.274 289 S C -1.801 172.959 174.600 0.267 0.000 1.281 289 S CA -1.619 56.775 58.200 0.323 0.000 1.035 289 S CB 0.734 64.236 63.200 0.502 0.000 0.962 289 S HN 0.007 nan 8.310 nan 0.000 0.512 290 P HA 0.105 nan 4.420 nan 0.000 0.245 290 P C 0.265 177.437 177.300 -0.213 0.000 1.212 290 P CA 0.567 63.622 63.100 -0.074 0.000 0.774 290 P CB -0.153 31.394 31.700 -0.255 0.000 0.999 291 F N -2.507 117.609 119.950 0.277 0.000 2.727 291 F HA 0.203 4.731 4.527 0.001 0.000 0.302 291 F C 2.237 178.226 175.800 0.314 0.000 1.097 291 F CA -0.571 57.592 58.000 0.271 0.000 1.330 291 F CB -0.619 38.544 39.000 0.271 0.000 1.084 291 F HN -0.021 nan 8.300 nan 0.000 0.578 292 W N 2.057 123.488 121.300 0.217 0.000 2.331 292 W HA -0.199 4.461 4.660 0.000 0.000 0.291 292 W C 0.668 177.275 176.519 0.146 0.000 1.214 292 W CA 1.855 59.299 57.345 0.165 0.000 1.228 292 W CB 0.124 29.651 29.460 0.112 0.000 1.135 292 W HN 0.136 nan 8.180 nan 0.000 0.537 293 E N -0.150 120.133 120.200 0.138 0.000 2.538 293 E HA 0.154 4.504 4.350 0.001 0.000 0.207 293 E C -0.006 176.613 176.600 0.032 0.000 1.002 293 E CA -0.176 56.205 56.400 -0.030 0.000 0.952 293 E CB 0.362 30.081 29.700 0.031 0.000 1.031 293 E HN 0.164 nan 8.360 nan 0.000 0.476 294 I N 2.809 123.463 120.570 0.140 0.000 2.291 294 I HA 0.047 4.217 4.170 0.001 0.000 0.292 294 I C 0.814 177.042 176.117 0.186 0.000 1.064 294 I CA -0.427 60.978 61.300 0.174 0.000 1.269 294 I CB 0.783 38.956 38.000 0.288 0.000 1.418 294 I HN -0.008 nan 8.210 nan 0.000 0.485 295 S N 5.665 121.359 115.700 -0.010 0.000 2.634 295 S HA 0.190 4.661 4.470 0.001 0.000 0.261 295 S C 1.165 175.365 174.600 -0.667 0.000 1.271 295 S CA -0.557 57.508 58.200 -0.225 0.000 0.985 295 S CB 1.558 64.641 63.200 -0.195 0.000 0.968 295 S HN 0.735 nan 8.310 nan 0.000 0.568 296 K N 0.313 119.922 120.400 -1.317 0.000 2.057 296 K HA -0.111 4.210 4.320 0.001 0.000 0.207 296 K C 2.149 178.383 176.600 -0.611 0.000 1.049 296 K CA 1.357 56.724 56.287 -1.533 0.000 0.931 296 K CB -0.899 30.554 32.500 -1.745 0.000 0.714 296 K HN 0.753 nan 8.250 nan 0.000 0.440 297 A N 0.698 123.275 122.820 -0.406 0.000 1.969 297 A HA -0.174 4.146 4.320 0.001 0.000 0.218 297 A C 2.010 179.504 177.584 -0.150 0.000 1.169 297 A CA 1.506 53.412 52.037 -0.219 0.000 0.635 297 A CB -0.437 18.466 19.000 -0.160 0.000 0.810 297 A HN 0.453 nan 8.150 nan 0.000 0.445 298 Q N -0.621 119.088 119.800 -0.152 0.000 2.187 298 Q HA -0.026 4.314 4.340 0.001 0.000 0.199 298 Q C 1.766 177.752 176.000 -0.022 0.000 0.957 298 Q CA 1.211 56.973 55.803 -0.069 0.000 0.857 298 Q CB -0.505 28.202 28.738 -0.052 0.000 0.929 298 Q HN 0.493 nan 8.270 nan 0.000 0.453 299 L N 0.898 122.106 121.223 -0.025 0.000 1.990 299 L HA -0.084 4.256 4.340 0.001 0.000 0.213 299 L C -1.000 175.915 176.870 0.075 0.000 1.072 299 L CA 2.068 56.958 54.840 0.084 0.000 0.755 299 L CB -1.376 40.773 42.059 0.150 0.000 0.889 299 L HN 0.169 nan 8.230 nan 0.000 0.432 300 P HA -0.137 nan 4.420 nan 0.000 0.225 300 P C 0.942 178.260 177.300 0.030 0.000 1.148 300 P CA 1.516 64.638 63.100 0.036 0.000 0.779 300 P CB -0.070 31.637 31.700 0.012 0.000 0.780 301 K N -0.921 119.491 120.400 0.021 0.000 2.444 301 K HA 0.048 4.368 4.320 0.001 0.000 0.193 301 K C 0.442 177.059 176.600 0.029 0.000 1.024 301 K CA 0.293 56.591 56.287 0.018 0.000 1.077 301 K CB 0.134 32.636 32.500 0.004 0.000 0.833 301 K HN 0.202 nan 8.250 nan 0.000 0.517 302 E N 1.647 121.874 120.200 0.045 0.000 2.283 302 E HA 0.045 4.396 4.350 0.001 0.000 0.278 302 E C -0.857 175.773 176.600 0.051 0.000 1.027 302 E CA -0.088 56.341 56.400 0.049 0.000 0.843 302 E CB 1.498 31.239 29.700 0.069 0.000 1.062 302 E HN 0.102 nan 8.360 nan 0.000 0.401 303 E N 3.551 123.775 120.200 0.040 0.000 2.079 303 E HA 0.298 4.648 4.350 0.001 0.000 0.252 303 E C -1.118 175.502 176.600 0.033 0.000 0.992 303 E CA -0.450 55.974 56.400 0.039 0.000 0.829 303 E CB -0.184 29.540 29.700 0.039 0.000 1.158 303 E HN 0.279 nan 8.360 nan 0.000 0.435 304 L N 0.603 121.853 121.223 0.045 0.000 2.491 304 L HA 0.725 5.066 4.340 0.001 0.000 0.254 304 L C -1.077 175.829 176.870 0.060 0.000 1.048 304 L CA -1.001 53.863 54.840 0.039 0.000 0.855 304 L CB 1.786 43.863 42.059 0.031 0.000 1.466 304 L HN 0.249 nan 8.230 nan 0.000 0.409 305 E N 0.532 120.761 120.200 0.049 0.000 2.321 305 E HA 0.662 5.012 4.350 0.001 0.000 0.278 305 E C -1.845 174.784 176.600 0.048 0.000 0.902 305 E CA -0.629 55.797 56.400 0.043 0.000 0.758 305 E CB 2.258 31.955 29.700 -0.005 0.000 1.213 305 E HN 0.743 nan 8.360 nan 0.000 0.426 306 I N 3.789 124.402 120.570 0.071 0.000 2.339 306 I HA 0.308 4.478 4.170 0.001 0.000 0.290 306 I C -0.602 175.470 176.117 -0.076 0.000 0.994 306 I CA -0.978 60.351 61.300 0.048 0.000 1.191 306 I CB 1.724 39.803 38.000 0.131 0.000 1.343 306 I HN 0.267 nan 8.210 nan 0.000 0.458 307 V N 7.193 127.033 119.914 -0.123 0.000 2.394 307 V HA 0.349 4.469 4.120 0.001 0.000 0.282 307 V C 0.027 175.964 176.094 -0.262 0.000 1.031 307 V CA -0.672 61.501 62.300 -0.211 0.000 0.881 307 V CB 1.719 33.448 31.823 -0.156 0.000 0.982 307 V HN 0.516 nan 8.190 nan 0.000 0.451 308 V N 4.026 123.676 119.914 -0.439 0.000 2.483 308 V HA 0.737 4.857 4.120 0.001 0.000 0.295 308 V C -0.552 175.334 176.094 -0.347 0.000 1.035 308 V CA -0.610 61.413 62.300 -0.462 0.000 0.896 308 V CB 1.677 32.993 31.823 -0.844 0.000 0.986 308 V HN 0.668 nan 8.190 nan 0.000 0.447 309 I N 5.170 125.708 120.570 -0.053 0.000 2.497 309 I HA 0.450 4.620 4.170 0.001 0.000 0.284 309 I C -0.927 175.314 176.117 0.206 0.000 1.060 309 I CA -0.391 60.942 61.300 0.056 0.000 1.071 309 I CB 1.957 39.965 38.000 0.012 0.000 1.216 309 I HN 0.612 nan 8.210 nan 0.000 0.442 310 L N 7.063 128.477 121.223 0.318 0.000 2.296 310 L HA 0.550 4.891 4.340 0.001 0.000 0.286 310 L C -0.534 176.428 176.870 0.154 0.000 1.023 310 L CA 0.249 55.243 54.840 0.257 0.000 0.812 310 L CB 1.117 43.336 42.059 0.268 0.000 1.223 310 L HN 0.544 nan 8.230 nan 0.000 0.421 311 E N 3.165 123.434 120.200 0.114 0.000 2.299 311 E HA 0.863 5.214 4.350 0.001 0.000 0.265 311 E C -0.572 176.071 176.600 0.072 0.000 0.911 311 E CA -0.814 55.634 56.400 0.081 0.000 0.789 311 E CB 2.160 31.899 29.700 0.067 0.000 1.246 311 E HN 0.819 nan 8.360 nan 0.000 0.427 312 G N 0.625 109.459 108.800 0.057 0.000 2.340 312 G HA2 0.368 4.328 3.960 0.001 0.000 0.299 312 G HA3 0.368 4.328 3.960 0.001 0.000 0.299 312 G C -1.639 173.287 174.900 0.043 0.000 1.291 312 G CA -0.930 44.202 45.100 0.053 0.000 0.841 312 G HN 0.310 nan 8.290 nan 0.000 0.500 313 M N 1.183 120.809 119.600 0.043 0.000 2.134 313 M HA 0.412 4.893 4.480 0.001 0.000 0.310 313 M C -0.174 176.148 176.300 0.038 0.000 0.966 313 M CA -0.733 54.589 55.300 0.036 0.000 0.922 313 M CB 2.109 34.730 32.600 0.034 0.000 1.537 313 M HN 0.266 nan 8.290 nan 0.000 0.424 314 V N 3.330 123.261 119.914 0.028 0.000 2.529 314 V HA -0.057 4.063 4.120 0.001 0.000 0.292 314 V C 1.282 177.396 176.094 0.033 0.000 1.028 314 V CA 0.534 62.849 62.300 0.025 0.000 1.074 314 V CB 0.657 32.485 31.823 0.009 0.000 0.958 314 V HN 0.946 nan 8.190 nan 0.000 0.481 315 E N 4.059 124.290 120.200 0.052 0.000 2.077 315 E HA -0.179 4.171 4.350 0.001 0.000 0.193 315 E C 1.985 178.610 176.600 0.043 0.000 0.989 315 E CA 1.464 57.901 56.400 0.062 0.000 0.800 315 E CB 0.103 29.870 29.700 0.111 0.000 0.746 315 E HN 0.889 nan 8.360 nan 0.000 0.452 316 A N 0.265 123.104 122.820 0.032 0.000 1.833 316 A HA -0.127 4.193 4.320 0.001 0.000 0.215 316 A C 2.318 179.910 177.584 0.012 0.000 1.275 316 A CA 1.785 53.834 52.037 0.019 0.000 0.602 316 A CB -1.316 17.689 19.000 0.008 0.000 0.929 316 A HN 0.334 nan 8.150 nan 0.000 0.462 317 T N -1.294 113.264 114.554 0.006 0.000 2.840 317 T HA -0.295 4.055 4.350 0.001 0.000 0.249 317 T C 1.643 176.347 174.700 0.007 0.000 1.078 317 T CA 3.696 65.798 62.100 0.004 0.000 1.148 317 T CB -0.850 68.019 68.868 0.001 0.000 0.824 317 T HN 1.946 nan 8.240 nan 0.000 0.490 318 G N -0.327 108.481 108.800 0.012 0.000 2.258 318 G HA2 -0.255 3.705 3.960 0.001 0.000 0.233 318 G HA3 -0.255 3.705 3.960 0.001 0.000 0.233 318 G C 0.206 175.114 174.900 0.014 0.000 1.006 318 G CA 0.316 45.424 45.100 0.013 0.000 0.620 318 G HN 0.557 nan 8.290 nan 0.000 0.511 319 M N 2.047 121.654 119.600 0.012 0.000 2.277 319 M HA 0.421 4.901 4.480 0.001 0.000 0.350 319 M C 0.536 176.846 176.300 0.016 0.000 1.180 319 M CA -0.238 55.070 55.300 0.012 0.000 1.103 319 M CB 1.214 33.819 32.600 0.008 0.000 1.577 319 M HN 0.095 nan 8.290 nan 0.000 0.459 320 T N 2.241 116.806 114.554 0.018 0.000 2.928 320 T HA 0.210 4.560 4.350 0.001 0.000 0.305 320 T C -0.128 174.584 174.700 0.021 0.000 1.035 320 T CA -0.407 61.706 62.100 0.022 0.000 1.145 320 T CB -0.291 68.590 68.868 0.021 0.000 0.963 320 T HN 0.850 nan 8.240 nan 0.000 0.545 321 C N 3.071 122.387 119.300 0.026 0.000 2.779 321 C HA 0.854 5.314 4.460 0.001 0.000 0.314 321 C C -0.773 174.240 174.990 0.038 0.000 1.231 321 C CA -1.001 58.033 59.018 0.026 0.000 1.652 321 C CB 1.314 29.066 27.740 0.021 0.000 2.198 321 C HN 0.907 nan 8.230 nan 0.000 0.483 322 Q N 1.139 120.963 119.800 0.041 0.000 2.331 322 Q HA 0.686 5.026 4.340 0.001 0.000 0.272 322 Q C -1.166 174.880 176.000 0.076 0.000 1.062 322 Q CA -0.296 55.543 55.803 0.060 0.000 0.806 322 Q CB 2.208 30.973 28.738 0.045 0.000 1.312 322 Q HN 1.239 nan 8.270 nan 0.000 0.431 323 A N 3.615 126.514 122.820 0.133 0.000 2.365 323 A HA 0.868 5.189 4.320 0.001 0.000 0.318 323 A C -1.158 176.593 177.584 0.277 0.000 1.091 323 A CA -0.655 51.503 52.037 0.202 0.000 0.763 323 A CB 1.478 20.607 19.000 0.215 0.000 1.248 323 A HN 0.830 nan 8.150 nan 0.000 0.442 324 R N 0.370 120.977 120.500 0.177 0.000 2.795 324 R HA 0.826 5.166 4.340 0.001 0.000 0.275 324 R C -0.452 175.688 176.300 -0.267 0.000 0.981 324 R CA -0.488 55.564 56.100 -0.080 0.000 0.917 324 R CB 2.384 32.629 30.300 -0.091 0.000 1.202 324 R HN 0.769 nan 8.270 nan 0.000 0.469 325 S N -0.370 114.931 115.700 -0.666 0.000 2.929 325 S HA 0.701 5.171 4.470 0.001 0.000 0.311 325 S C -1.737 172.477 174.600 -0.644 0.000 1.213 325 S CA -0.532 57.297 58.200 -0.618 0.000 0.908 325 S CB 1.803 64.557 63.200 -0.744 0.000 1.287 325 S HN 0.479 nan 8.310 nan 0.000 0.594 326 S N -0.043 115.208 115.700 -0.749 0.000 2.542 326 S HA 0.686 5.156 4.470 0.001 0.000 0.276 326 S C -2.541 171.582 174.600 -0.794 0.000 1.148 326 S CA -0.423 57.420 58.200 -0.594 0.000 0.886 326 S CB 0.838 63.840 63.200 -0.329 0.000 1.109 326 S HN 0.565 nan 8.310 nan 0.000 0.458 327 Y N 3.790 123.999 120.300 -0.151 0.000 2.329 327 Y HA 0.513 5.063 4.550 0.000 0.000 0.328 327 Y C 0.473 176.342 175.900 -0.051 0.000 0.992 327 Y CA -0.965 57.073 58.100 -0.102 0.000 1.151 327 Y CB 1.082 39.490 38.460 -0.087 0.000 1.150 327 Y HN 0.781 nan 8.280 nan 0.000 0.450 328 I N -1.567 119.047 120.570 0.073 0.000 2.970 328 I HA 0.425 4.595 4.170 0.001 0.000 0.310 328 I C 1.065 177.246 176.117 0.107 0.000 1.010 328 I CA -0.634 60.709 61.300 0.072 0.000 1.228 328 I CB 0.905 38.922 38.000 0.030 0.000 1.433 328 I HN 0.568 nan 8.210 nan 0.000 0.573 329 T N 1.794 116.412 114.554 0.107 0.000 2.624 329 T HA -0.260 4.090 4.350 0.001 0.000 0.266 329 T C 1.759 176.524 174.700 0.108 0.000 1.050 329 T CA 2.595 64.768 62.100 0.122 0.000 1.163 329 T CB -0.742 68.186 68.868 0.101 0.000 0.861 329 T HN 0.900 nan 8.240 nan 0.000 0.443 330 S N 1.275 117.025 115.700 0.084 0.000 2.547 330 S HA -0.032 4.439 4.470 0.001 0.000 0.235 330 S C 1.395 176.060 174.600 0.108 0.000 0.980 330 S CA 0.715 58.964 58.200 0.083 0.000 0.941 330 S CB -0.345 62.893 63.200 0.063 0.000 0.763 330 S HN 0.625 nan 8.310 nan 0.000 0.532 331 E N 0.288 120.549 120.200 0.101 0.000 2.476 331 E HA 0.349 4.700 4.350 0.001 0.000 0.196 331 E C -0.523 176.168 176.600 0.151 0.000 1.029 331 E CA -0.119 56.334 56.400 0.088 0.000 0.896 331 E CB 0.332 30.029 29.700 -0.005 0.000 1.012 331 E HN 0.601 nan 8.360 nan 0.000 0.475 332 I N 2.083 122.723 120.570 0.116 0.000 2.355 332 I HA 0.219 4.389 4.170 0.001 0.000 0.288 332 I C -0.560 175.591 176.117 0.057 0.000 0.999 332 I CA -0.578 60.754 61.300 0.053 0.000 1.163 332 I CB 1.213 39.247 38.000 0.056 0.000 1.316 332 I HN -0.126 nan 8.210 nan 0.000 0.454 333 L N 6.172 127.374 121.223 -0.035 0.000 2.262 333 L HA 0.300 4.640 4.340 0.001 0.000 0.288 333 L C -0.482 176.439 176.870 0.085 0.000 1.035 333 L CA -0.367 54.397 54.840 -0.127 0.000 0.820 333 L CB 0.816 42.534 42.059 -0.568 0.000 1.204 333 L HN 0.623 nan 8.230 nan 0.000 0.424 334 W N 5.110 126.443 121.300 0.055 0.000 2.345 334 W HA 0.391 5.051 4.660 0.001 0.000 0.308 334 W C 0.706 177.349 176.519 0.206 0.000 1.273 334 W CA 0.292 57.694 57.345 0.094 0.000 1.243 334 W CB 1.429 30.925 29.460 0.059 0.000 1.260 334 W HN 0.741 nan 8.180 nan 0.000 0.509 335 G N 4.481 113.312 108.800 0.052 0.000 2.167 335 G HA2 -0.268 3.692 3.960 0.001 0.000 0.194 335 G HA3 -0.268 3.692 3.960 0.001 0.000 0.194 335 G C -1.120 173.634 174.900 -0.243 0.000 1.027 335 G CA -0.341 44.753 45.100 -0.010 0.000 0.717 335 G HN 0.560 nan 8.290 nan 0.000 0.501 336 Y N -0.784 119.361 120.300 -0.259 0.000 2.576 336 Y HA 0.790 5.340 4.550 0.000 0.000 0.346 336 Y C 0.751 176.363 175.900 -0.480 0.000 1.018 336 Y CA -1.162 56.725 58.100 -0.355 0.000 1.050 336 Y CB 1.613 39.880 38.460 -0.321 0.000 1.280 336 Y HN 0.173 nan 8.280 nan 0.000 0.474 337 R N 0.743 120.918 120.500 -0.542 0.000 2.888 337 R HA 0.481 4.822 4.340 0.001 0.000 0.266 337 R C -1.715 174.274 176.300 -0.519 0.000 1.020 337 R CA -1.170 54.599 56.100 -0.552 0.000 0.963 337 R CB 1.761 31.698 30.300 -0.605 0.000 1.197 337 R HN 0.453 nan 8.270 nan 0.000 0.481 338 F N 0.764 120.636 119.950 -0.131 0.000 2.443 338 F HA 0.108 4.635 4.527 0.000 0.000 0.353 338 F C 1.016 176.885 175.800 0.116 0.000 1.101 338 F CA 0.282 58.268 58.000 -0.022 0.000 1.226 338 F CB 0.991 39.951 39.000 -0.068 0.000 1.140 338 F HN 0.279 nan 8.300 nan 0.000 0.557 339 T N 5.377 120.156 114.554 0.375 0.000 2.916 339 T HA 0.140 4.491 4.350 0.001 0.000 0.303 339 T C -2.285 172.528 174.700 0.188 0.000 1.025 339 T CA -0.953 61.339 62.100 0.319 0.000 1.142 339 T CB 0.330 69.339 68.868 0.235 0.000 0.947 339 T HN 0.211 nan 8.240 nan 0.000 0.544 340 P HA 0.169 nan 4.420 nan 0.000 0.275 340 P C 0.765 178.072 177.300 0.012 0.000 1.228 340 P CA -0.440 62.688 63.100 0.046 0.000 0.786 340 P CB 0.563 32.282 31.700 0.031 0.000 0.927 341 V N -0.359 119.537 119.914 -0.031 0.000 3.621 341 V HA 0.246 4.366 4.120 0.001 0.000 0.263 341 V C 0.488 176.552 176.094 -0.051 0.000 1.272 341 V CA 0.296 62.566 62.300 -0.051 0.000 1.080 341 V CB -0.365 31.398 31.823 -0.100 0.000 0.816 341 V HN 0.214 nan 8.190 nan 0.000 0.451 342 L N 3.238 124.442 121.223 -0.030 0.000 2.282 342 L HA 0.790 5.130 4.340 0.001 0.000 0.288 342 L C 0.090 176.992 176.870 0.052 0.000 1.033 342 L CA 0.520 55.363 54.840 0.004 0.000 0.807 342 L CB 1.357 43.406 42.059 -0.017 0.000 1.209 342 L HN 0.569 nan 8.230 nan 0.000 0.423 343 T N 2.037 116.641 114.554 0.082 0.000 2.901 343 T HA 0.604 4.954 4.350 0.001 0.000 0.293 343 T C -0.880 173.863 174.700 0.071 0.000 1.084 343 T CA -0.839 61.307 62.100 0.077 0.000 1.008 343 T CB 1.510 70.392 68.868 0.024 0.000 1.170 343 T HN 0.479 nan 8.240 nan 0.000 0.509 344 L N 0.945 122.146 121.223 -0.036 0.000 2.272 344 L HA 0.647 4.988 4.340 0.001 0.000 0.289 344 L C -0.643 176.141 176.870 -0.143 0.000 1.032 344 L CA -0.134 54.552 54.840 -0.256 0.000 0.810 344 L CB 0.669 42.488 42.059 -0.400 0.000 1.205 344 L HN 0.804 nan 8.230 nan 0.000 0.422 345 E N 3.771 123.901 120.200 -0.118 0.000 2.220 345 E HA 0.263 4.614 4.350 0.001 0.000 0.256 345 E C -1.054 175.516 176.600 -0.050 0.000 0.881 345 E CA -0.451 55.910 56.400 -0.066 0.000 0.766 345 E CB 0.990 30.668 29.700 -0.036 0.000 1.187 345 E HN 0.641 nan 8.360 nan 0.000 0.419 346 D N 2.984 123.351 120.400 -0.054 0.000 2.737 346 D HA -0.195 4.445 4.640 0.001 0.000 0.238 346 D C 0.795 177.118 176.300 0.038 0.000 1.157 346 D CA 1.864 55.848 54.000 -0.027 0.000 0.694 346 D CB -1.017 39.751 40.800 -0.053 0.000 1.021 346 D HN 0.914 nan 8.370 nan 0.000 0.420 347 G N -0.465 108.314 108.800 -0.036 0.000 2.189 347 G HA2 -0.305 3.655 3.960 0.001 0.000 0.267 347 G HA3 -0.305 3.655 3.960 0.001 0.000 0.267 347 G C 0.280 175.087 174.900 -0.154 0.000 0.975 347 G CA 0.362 45.420 45.100 -0.070 0.000 0.644 347 G HN 0.531 nan 8.290 nan 0.000 0.537 348 F N -0.389 119.454 119.950 -0.179 0.000 2.557 348 F HA 0.604 5.132 4.527 0.001 0.000 0.316 348 F C 0.051 175.738 175.800 -0.188 0.000 1.141 348 F CA -1.361 56.581 58.000 -0.096 0.000 0.922 348 F CB 1.344 40.356 39.000 0.020 0.000 1.194 348 F HN 0.035 nan 8.300 nan 0.000 0.443 349 Y N 2.975 123.375 120.300 0.167 0.000 2.377 349 Y HA 0.311 4.862 4.550 0.002 0.000 0.330 349 Y C 0.402 176.324 175.900 0.038 0.000 1.108 349 Y CA 0.023 58.177 58.100 0.090 0.000 1.308 349 Y CB 0.515 39.035 38.460 0.100 0.000 1.216 349 Y HN 0.382 nan 8.280 nan 0.000 0.518 350 E N 1.912 122.186 120.200 0.123 0.000 2.277 350 E HA 0.517 4.868 4.350 0.001 0.000 0.266 350 E C -1.323 175.273 176.600 -0.007 0.000 0.901 350 E CA -0.918 55.511 56.400 0.049 0.000 0.782 350 E CB 2.790 32.530 29.700 0.067 0.000 1.228 350 E HN 0.267 nan 8.360 nan 0.000 0.424 351 V N 1.842 121.722 119.914 -0.057 0.000 2.357 351 V HA 0.092 4.212 4.120 0.001 0.000 0.284 351 V C -0.244 175.688 176.094 -0.270 0.000 1.018 351 V CA -0.822 61.325 62.300 -0.255 0.000 0.841 351 V CB 1.522 33.011 31.823 -0.557 0.000 0.991 351 V HN 0.514 nan 8.190 nan 0.000 0.437 352 D N 3.745 124.049 120.400 -0.160 0.000 2.455 352 D HA 0.103 4.743 4.640 0.001 0.000 0.234 352 D C 0.711 176.981 176.300 -0.050 0.000 1.224 352 D CA 0.013 53.981 54.000 -0.054 0.000 0.999 352 D CB 0.238 41.040 40.800 0.004 0.000 1.072 352 D HN 0.498 nan 8.370 nan 0.000 0.514 353 Y N 1.759 122.136 120.300 0.128 0.000 2.403 353 Y HA -0.151 4.398 4.550 -0.000 0.000 0.291 353 Y C 1.927 177.903 175.900 0.128 0.000 1.143 353 Y CA 0.639 58.815 58.100 0.125 0.000 1.257 353 Y CB -0.327 38.158 38.460 0.041 0.000 0.984 353 Y HN 0.370 nan 8.280 nan 0.000 0.550 354 N N -0.828 118.004 118.700 0.221 0.000 2.272 354 N HA -0.134 4.606 4.740 0.001 0.000 0.185 354 N C 1.424 177.048 175.510 0.189 0.000 1.014 354 N CA 1.501 54.662 53.050 0.185 0.000 0.870 354 N CB -0.237 38.330 38.487 0.133 0.000 0.975 354 N HN 0.122 nan 8.380 nan 0.000 0.433 355 S N -0.764 115.036 115.700 0.167 0.000 2.540 355 S HA 0.169 4.640 4.470 0.001 0.000 0.218 355 S C 1.183 175.893 174.600 0.184 0.000 0.977 355 S CA -0.611 57.684 58.200 0.158 0.000 0.918 355 S CB 0.052 63.311 63.200 0.099 0.000 0.806 355 S HN 0.318 nan 8.310 nan 0.000 0.496 356 F N 2.764 122.726 119.950 0.019 0.000 2.120 356 F HA -0.220 4.307 4.527 0.000 0.000 0.300 356 F C 2.183 177.952 175.800 -0.051 0.000 1.095 356 F CA 1.800 59.748 58.000 -0.086 0.000 1.249 356 F CB 0.001 38.883 39.000 -0.196 0.000 0.995 356 F HN 0.330 nan 8.300 nan 0.000 0.480 357 H N -0.443 118.917 119.070 0.484 0.000 2.553 357 H HA 0.193 4.749 4.556 0.001 0.000 0.265 357 H C 0.252 175.784 175.328 0.339 0.000 0.964 357 H CA 0.098 56.415 56.048 0.449 0.000 1.156 357 H CB -0.368 29.651 29.762 0.428 0.000 1.411 357 H HN 0.364 nan 8.280 nan 0.000 0.558 358 E N 1.931 122.346 120.200 0.357 0.000 2.360 358 E HA 0.119 4.469 4.350 0.001 0.000 0.269 358 E C 0.139 176.878 176.600 0.231 0.000 1.022 358 E CA 0.034 56.587 56.400 0.255 0.000 0.887 358 E CB 0.924 30.749 29.700 0.209 0.000 0.990 358 E HN 0.281 nan 8.360 nan 0.000 0.426 359 T N 0.294 114.930 114.554 0.137 0.000 2.901 359 T HA 0.604 4.955 4.350 0.001 0.000 0.293 359 T C -0.943 173.897 174.700 0.234 0.000 1.084 359 T CA -0.916 61.218 62.100 0.057 0.000 1.008 359 T CB 0.896 69.659 68.868 -0.176 0.000 1.170 359 T HN 0.472 nan 8.240 nan 0.000 0.509 360 Y N -1.428 118.924 120.300 0.088 0.000 2.553 360 Y HA 0.755 5.306 4.550 0.001 0.000 0.347 360 Y C -0.355 175.464 175.900 -0.135 0.000 1.019 360 Y CA -1.377 56.752 58.100 0.048 0.000 1.032 360 Y CB 1.309 39.766 38.460 -0.005 0.000 1.284 360 Y HN 0.884 nan 8.280 nan 0.000 0.466 361 E N 1.272 121.319 120.200 -0.256 0.000 2.373 361 E HA 0.370 4.721 4.350 0.001 0.000 0.267 361 E C -1.039 175.360 176.600 -0.334 0.000 1.032 361 E CA -0.027 55.943 56.400 -0.717 0.000 0.889 361 E CB 0.938 30.303 29.700 -0.558 0.000 0.984 361 E HN 0.784 nan 8.360 nan 0.000 0.425 362 T N 2.189 116.511 114.554 -0.387 0.000 2.916 362 T HA 0.171 4.521 4.350 0.001 0.000 0.305 362 T C -0.846 173.765 174.700 -0.148 0.000 1.119 362 T CA -0.604 61.385 62.100 -0.185 0.000 1.008 362 T CB 1.545 70.297 68.868 -0.192 0.000 1.129 362 T HN 0.382 nan 8.240 nan 0.000 0.480 363 S N 2.596 118.251 115.700 -0.075 0.000 2.555 363 S HA 0.377 4.848 4.470 0.001 0.000 0.293 363 S C -0.388 174.191 174.600 -0.036 0.000 1.248 363 S CA 0.312 58.486 58.200 -0.043 0.000 1.096 363 S CB -0.646 62.541 63.200 -0.021 0.000 0.881 363 S HN 0.720 nan 8.310 nan 0.000 0.498 364 T N 7.374 121.928 114.554 -0.001 0.000 2.952 364 T HA 0.503 4.854 4.350 0.001 0.000 0.305 364 T C -2.610 172.164 174.700 0.123 0.000 1.064 364 T CA -0.903 61.213 62.100 0.028 0.000 1.008 364 T CB 1.742 70.609 68.868 -0.001 0.000 1.078 364 T HN 0.536 nan 8.240 nan 0.000 0.459 365 P HA 0.217 nan 4.420 nan 0.000 0.270 365 P C 0.480 177.971 177.300 0.318 0.000 1.223 365 P CA -0.422 62.772 63.100 0.156 0.000 0.785 365 P CB 0.686 32.452 31.700 0.109 0.000 0.923 366 S N -0.590 115.216 115.700 0.178 0.000 2.540 366 S HA 0.120 4.590 4.470 0.001 0.000 0.218 366 S C 0.751 175.347 174.600 -0.006 0.000 0.977 366 S CA -0.355 57.878 58.200 0.056 0.000 0.918 366 S CB -0.261 62.883 63.200 -0.094 0.000 0.806 366 S HN 0.175 nan 8.310 nan 0.000 0.496 367 L N 3.700 124.984 121.223 0.102 0.000 2.436 367 L HA 0.395 4.735 4.340 0.001 0.000 0.265 367 L C 0.956 177.919 176.870 0.155 0.000 1.168 367 L CA -0.039 54.833 54.840 0.053 0.000 0.815 367 L CB 0.701 42.775 42.059 0.025 0.000 1.109 367 L HN 0.445 nan 8.230 nan 0.000 0.462 368 S N 1.371 117.104 115.700 0.055 0.000 2.576 368 S HA 0.210 4.681 4.470 0.001 0.000 0.272 368 S C 1.325 175.900 174.600 -0.042 0.000 1.352 368 S CA -0.100 58.146 58.200 0.077 0.000 1.021 368 S CB 0.530 63.692 63.200 -0.063 0.000 0.887 368 S HN 0.754 nan 8.310 nan 0.000 0.542 369 A N 2.239 125.024 122.820 -0.058 0.000 1.917 369 A HA -0.184 4.136 4.320 0.001 0.000 0.219 369 A C 2.178 179.325 177.584 -0.728 0.000 1.182 369 A CA 2.052 53.971 52.037 -0.196 0.000 0.633 369 A CB -1.039 17.998 19.000 0.063 0.000 0.819 369 A HN 1.004 nan 8.150 nan 0.000 0.448 370 K N -0.202 119.382 120.400 -1.361 0.000 2.032 370 K HA -0.227 4.093 4.320 0.001 0.000 0.209 370 K C 1.913 178.173 176.600 -0.567 0.000 1.048 370 K CA 1.888 57.229 56.287 -1.576 0.000 0.927 370 K CB -0.263 31.352 32.500 -1.474 0.000 0.712 370 K HN 0.616 nan 8.250 nan 0.000 0.441 371 E N 0.585 120.569 120.200 -0.359 0.000 2.110 371 E HA -0.183 4.168 4.350 0.001 0.000 0.193 371 E C 2.133 178.665 176.600 -0.113 0.000 0.988 371 E CA 1.252 57.549 56.400 -0.172 0.000 0.804 371 E CB -0.077 29.555 29.700 -0.115 0.000 0.745 371 E HN 0.321 nan 8.360 nan 0.000 0.458 372 L N 0.429 121.585 121.223 -0.112 0.000 2.046 372 L HA -0.217 4.124 4.340 0.001 0.000 0.208 372 L C 2.565 179.420 176.870 -0.026 0.000 1.077 372 L CA 1.122 55.935 54.840 -0.045 0.000 0.747 372 L CB -0.438 41.610 42.059 -0.018 0.000 0.896 372 L HN 0.166 nan 8.230 nan 0.000 0.432 373 A N -0.219 122.576 122.820 -0.042 0.000 1.898 373 A HA -0.216 4.105 4.320 0.001 0.000 0.216 373 A C 2.142 179.753 177.584 0.046 0.000 1.181 373 A CA 1.620 53.691 52.037 0.057 0.000 0.620 373 A CB -0.436 18.686 19.000 0.204 0.000 0.819 373 A HN 0.431 nan 8.150 nan 0.000 0.442 374 E N -0.760 119.445 120.200 0.008 0.000 2.077 374 E HA -0.190 4.161 4.350 0.001 0.000 0.193 374 E C 1.918 178.523 176.600 0.010 0.000 0.989 374 E CA 1.215 57.625 56.400 0.016 0.000 0.800 374 E CB -0.243 29.454 29.700 -0.005 0.000 0.746 374 E HN 0.480 nan 8.360 nan 0.000 0.452 375 L N 0.731 121.951 121.223 -0.004 0.000 2.083 375 L HA -0.115 4.225 4.340 0.001 0.000 0.209 375 L C 2.125 179.001 176.870 0.010 0.000 1.083 375 L CA 1.888 56.728 54.840 0.001 0.000 0.752 375 L CB -0.457 41.599 42.059 -0.005 0.000 0.899 375 L HN 0.048 nan 8.230 nan 0.000 0.433 376 A N -1.050 121.780 122.820 0.017 0.000 2.014 376 A HA -0.087 4.233 4.320 0.001 0.000 0.218 376 A C 1.460 179.059 177.584 0.026 0.000 1.163 376 A CA 1.136 53.187 52.037 0.023 0.000 0.652 376 A CB -0.554 18.464 19.000 0.031 0.000 0.808 376 A HN 0.550 nan 8.150 nan 0.000 0.449 377 N N 0.775 119.493 118.700 0.030 0.000 2.575 377 N HA 0.144 4.885 4.740 0.001 0.000 0.275 377 N C -0.083 175.442 175.510 0.024 0.000 1.202 377 N CA 0.130 53.199 53.050 0.031 0.000 0.945 377 N CB -0.007 38.506 38.487 0.044 0.000 1.247 377 N HN 0.698 nan 8.380 nan 0.000 0.510 378 R N 0.000 120.511 120.500 0.018 0.000 2.786 378 R HA 0.000 4.340 4.340 0.001 0.000 0.208 378 R CA 0.000 56.108 56.100 0.014 0.000 0.921 378 R CB 0.000 30.308 30.300 0.012 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535