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 1nhk_1_L DATA FIRST_RESID 2 DATA SEQUENCE AIERTLSIIK PDGLEKGVIG KIISRFEEKG LKPVAIRLQH LSQAQAEGFY DATA SEQUENCE AVHKARPFFK DLVQFMISGP VVLMVLEGEN AVLANRDIMG ATNPAQAAEG DATA SEQUENCE TIRKDFATSI DKNTVHGSDS LENAKIEIAY FFRETEIHSY PYQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.574 177.584 -0.017 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 3 I N 1.867 122.422 120.570 -0.024 0.000 2.598 3 I HA 0.237 4.407 4.170 -0.001 0.000 0.284 3 I C 0.541 176.636 176.117 -0.037 0.000 1.140 3 I CA 0.935 62.214 61.300 -0.036 0.000 1.420 3 I CB -0.355 37.616 38.000 -0.047 0.000 1.387 3 I HN 0.723 nan 8.210 nan 0.000 0.553 4 E N 6.398 126.573 120.200 -0.041 0.000 2.410 4 E HA 0.630 4.980 4.350 -0.001 0.000 0.269 4 E C -0.778 175.789 176.600 -0.054 0.000 0.937 4 E CA -1.074 55.303 56.400 -0.039 0.000 0.793 4 E CB 2.414 32.097 29.700 -0.028 0.000 1.314 4 E HN 0.407 nan 8.360 nan 0.000 0.447 5 R N 0.367 120.837 120.500 -0.049 0.000 2.599 5 R HA 0.551 4.891 4.340 -0.001 0.000 0.295 5 R C -0.852 175.424 176.300 -0.041 0.000 0.963 5 R CA -0.490 55.573 56.100 -0.062 0.000 0.883 5 R CB 2.277 32.537 30.300 -0.066 0.000 1.171 5 R HN 0.405 nan 8.270 nan 0.000 0.450 6 T N 1.807 116.329 114.554 -0.054 0.000 2.883 6 T HA 0.478 4.828 4.350 -0.001 0.000 0.296 6 T C -1.597 173.097 174.700 -0.010 0.000 1.117 6 T CA -0.669 61.416 62.100 -0.024 0.000 1.006 6 T CB 1.409 70.250 68.868 -0.046 0.000 1.191 6 T HN 0.325 nan 8.240 nan 0.000 0.508 7 L N 2.829 124.095 121.223 0.072 0.000 2.307 7 L HA 0.797 5.137 4.340 -0.001 0.000 0.282 7 L C -0.286 176.652 176.870 0.114 0.000 1.051 7 L CA 0.120 55.052 54.840 0.153 0.000 0.804 7 L CB 1.669 43.935 42.059 0.345 0.000 1.197 7 L HN 0.589 nan 8.230 nan 0.000 0.431 8 S N 5.300 121.052 115.700 0.087 0.000 2.521 8 S HA 0.744 5.213 4.470 -0.001 0.000 0.295 8 S C -0.938 173.751 174.600 0.149 0.000 1.098 8 S CA -0.652 57.588 58.200 0.067 0.000 0.999 8 S CB 0.821 63.944 63.200 -0.128 0.000 1.034 8 S HN 0.525 nan 8.310 nan 0.000 0.483 9 I N 4.675 125.369 120.570 0.206 0.000 2.466 9 I HA 0.427 4.596 4.170 -0.001 0.000 0.289 9 I C -0.728 175.474 176.117 0.142 0.000 1.026 9 I CA -0.696 60.680 61.300 0.126 0.000 1.078 9 I CB 1.922 39.974 38.000 0.088 0.000 1.249 9 I HN 0.574 nan 8.210 nan 0.000 0.429 10 I N 6.647 127.266 120.570 0.082 0.000 2.301 10 I HA 0.203 4.373 4.170 -0.001 0.000 0.292 10 I C 0.463 176.590 176.117 0.018 0.000 1.046 10 I CA -0.516 60.829 61.300 0.075 0.000 1.282 10 I CB 0.452 38.479 38.000 0.045 0.000 1.409 10 I HN 0.484 nan 8.210 nan 0.000 0.484 11 K N 7.200 127.634 120.400 0.056 0.000 2.230 11 K HA 0.118 4.438 4.320 -0.001 0.000 0.253 11 K C -1.550 175.003 176.600 -0.078 0.000 1.008 11 K CA -1.213 55.072 56.287 -0.004 0.000 0.910 11 K CB 0.168 32.758 32.500 0.151 0.000 0.994 11 K HN 0.226 nan 8.250 nan 0.000 0.495 12 P HA -0.277 nan 4.420 nan 0.000 0.218 12 P C 0.735 178.013 177.300 -0.037 0.000 1.154 12 P CA 1.667 64.626 63.100 -0.234 0.000 0.872 12 P CB 0.016 31.429 31.700 -0.478 0.000 0.790 13 D N -1.185 119.302 120.400 0.145 0.000 2.178 13 D HA -0.111 4.529 4.640 -0.001 0.000 0.201 13 D C 2.137 178.477 176.300 0.068 0.000 0.980 13 D CA 1.652 55.755 54.000 0.172 0.000 0.842 13 D CB -1.377 39.586 40.800 0.272 0.000 0.948 13 D HN 0.172 nan 8.370 nan 0.000 0.472 14 G N 0.702 109.527 108.800 0.041 0.000 2.408 14 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.217 14 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.217 14 G C 1.763 176.620 174.900 -0.072 0.000 1.150 14 G CA 0.641 45.721 45.100 -0.034 0.000 0.776 14 G HN 0.224 nan 8.290 nan 0.000 0.542 15 L N 0.457 121.646 121.223 -0.056 0.000 2.044 15 L HA 0.073 4.412 4.340 -0.001 0.000 0.205 15 L C 2.702 179.542 176.870 -0.051 0.000 1.075 15 L CA 1.406 56.207 54.840 -0.064 0.000 0.747 15 L CB -0.613 41.402 42.059 -0.073 0.000 0.903 15 L HN 0.246 nan 8.230 nan 0.000 0.435 16 E N -0.222 119.959 120.200 -0.032 0.000 2.160 16 E HA -0.246 4.104 4.350 -0.001 0.000 0.195 16 E C 1.856 178.448 176.600 -0.015 0.000 0.991 16 E CA 1.082 57.473 56.400 -0.014 0.000 0.810 16 E CB -0.090 29.617 29.700 0.011 0.000 0.742 16 E HN 0.413 nan 8.360 nan 0.000 0.466 17 K N -0.538 119.847 120.400 -0.026 0.000 2.459 17 K HA 0.050 4.370 4.320 -0.001 0.000 0.193 17 K C 0.857 177.419 176.600 -0.064 0.000 1.030 17 K CA 0.431 56.700 56.287 -0.032 0.000 1.026 17 K CB 0.507 32.988 32.500 -0.032 0.000 0.809 17 K HN 0.201 nan 8.250 nan 0.000 0.504 18 G N 1.610 110.365 108.800 -0.076 0.000 2.246 18 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.273 18 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.273 18 G C 0.354 175.176 174.900 -0.129 0.000 1.055 18 G CA 0.421 45.473 45.100 -0.080 0.000 0.851 18 G HN 0.305 nan 8.290 nan 0.000 0.500 19 V N -2.831 116.956 119.914 -0.212 0.000 3.006 19 V HA 0.515 4.634 4.120 -0.001 0.000 0.357 19 V C 1.944 177.867 176.094 -0.285 0.000 1.377 19 V CA 0.403 62.498 62.300 -0.341 0.000 1.198 19 V CB -0.480 30.882 31.823 -0.768 0.000 1.216 19 V HN 0.337 nan 8.190 nan 0.000 0.520 20 I N 2.085 122.557 120.570 -0.163 0.000 2.127 20 I HA -0.126 4.043 4.170 -0.001 0.000 0.241 20 I C 2.730 178.797 176.117 -0.083 0.000 1.075 20 I CA 2.304 63.543 61.300 -0.102 0.000 1.334 20 I CB -0.717 37.249 38.000 -0.057 0.000 1.040 20 I HN 0.487 nan 8.210 nan 0.000 0.405 21 G N 0.673 109.429 108.800 -0.073 0.000 2.440 21 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.218 21 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.218 21 G C 1.747 176.611 174.900 -0.059 0.000 1.154 21 G CA 0.663 45.736 45.100 -0.045 0.000 0.767 21 G HN 0.321 nan 8.290 nan 0.000 0.552 22 K N -0.229 120.110 120.400 -0.102 0.000 2.097 22 K HA 0.056 4.375 4.320 -0.001 0.000 0.206 22 K C 2.443 178.980 176.600 -0.106 0.000 1.049 22 K CA 0.827 57.066 56.287 -0.080 0.000 0.933 22 K CB -0.199 32.255 32.500 -0.077 0.000 0.717 22 K HN 0.343 nan 8.250 nan 0.000 0.442 23 I N 0.856 121.312 120.570 -0.189 0.000 2.202 23 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 23 I C 2.201 178.121 176.117 -0.328 0.000 1.091 23 I CA 1.233 62.382 61.300 -0.251 0.000 1.368 23 I CB -0.242 37.645 38.000 -0.188 0.000 1.058 23 I HN 0.115 nan 8.210 nan 0.000 0.410 24 I N 0.145 120.668 120.570 -0.078 0.000 2.264 24 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 24 I C 2.591 178.740 176.117 0.052 0.000 1.111 24 I CA 1.249 62.608 61.300 0.098 0.000 1.382 24 I CB -0.320 37.754 38.000 0.123 0.000 1.060 24 I HN 0.151 nan 8.210 nan 0.000 0.418 25 S N 0.267 115.959 115.700 -0.013 0.000 2.399 25 S HA -0.110 4.360 4.470 -0.001 0.000 0.231 25 S C 2.051 176.635 174.600 -0.027 0.000 1.022 25 S CA 0.898 59.099 58.200 0.001 0.000 0.983 25 S CB -0.171 63.026 63.200 -0.005 0.000 0.803 25 S HN 0.324 nan 8.310 nan 0.000 0.480 26 R N 0.501 120.918 120.500 -0.139 0.000 2.081 26 R HA -0.029 4.310 4.340 -0.001 0.000 0.235 26 R C 1.830 178.080 176.300 -0.083 0.000 1.131 26 R CA 1.192 57.187 56.100 -0.175 0.000 0.960 26 R CB -0.955 29.132 30.300 -0.355 0.000 0.856 26 R HN 0.429 nan 8.270 nan 0.000 0.436 27 F N 1.321 121.310 119.950 0.065 0.000 2.084 27 F HA -0.055 4.472 4.527 -0.001 0.000 0.296 27 F C 2.412 178.257 175.800 0.075 0.000 1.111 27 F CA 0.815 58.854 58.000 0.066 0.000 1.224 27 F CB -0.944 38.096 39.000 0.067 0.000 0.991 27 F HN 0.060 nan 8.300 nan 0.000 0.471 28 E N 0.169 120.531 120.200 0.269 0.000 2.085 28 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 28 E C 1.939 178.598 176.600 0.099 0.000 0.994 28 E CA 1.648 58.166 56.400 0.196 0.000 0.801 28 E CB -0.325 29.465 29.700 0.150 0.000 0.743 28 E HN 0.528 nan 8.360 nan 0.000 0.453 29 E N 0.154 120.393 120.200 0.065 0.000 2.347 29 E HA -0.082 4.267 4.350 -0.001 0.000 0.196 29 E C 1.265 177.893 176.600 0.047 0.000 1.008 29 E CA 0.453 56.869 56.400 0.026 0.000 0.852 29 E CB 0.257 29.963 29.700 0.010 0.000 0.783 29 E HN -0.032 nan 8.360 nan 0.000 0.505 30 K N -0.438 120.016 120.400 0.091 0.000 2.372 30 K HA 0.116 4.435 4.320 -0.001 0.000 0.200 30 K C 0.811 177.475 176.600 0.107 0.000 1.022 30 K CA 0.470 56.813 56.287 0.094 0.000 1.125 30 K CB 1.161 33.733 32.500 0.120 0.000 0.855 30 K HN 0.230 nan 8.250 nan 0.000 0.524 31 G N 1.447 110.323 108.800 0.127 0.000 2.143 31 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.249 31 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.249 31 G C -0.022 174.969 174.900 0.151 0.000 0.981 31 G CA -0.165 45.028 45.100 0.155 0.000 0.665 31 G HN 0.253 nan 8.290 nan 0.000 0.528 32 L N 1.075 122.393 121.223 0.160 0.000 2.270 32 L HA 0.355 4.695 4.340 -0.001 0.000 0.286 32 L C 0.830 177.767 176.870 0.111 0.000 1.059 32 L CA -0.567 54.326 54.840 0.088 0.000 0.839 32 L CB 1.215 43.306 42.059 0.054 0.000 1.221 32 L HN 0.164 nan 8.230 nan 0.000 0.431 33 K N 5.635 126.054 120.400 0.031 0.000 2.349 33 K HA 0.272 4.592 4.320 -0.001 0.000 0.289 33 K C -2.378 174.200 176.600 -0.038 0.000 1.064 33 K CA -1.520 54.758 56.287 -0.015 0.000 0.947 33 K CB 0.926 33.196 32.500 -0.384 0.000 1.007 33 K HN 0.144 nan 8.250 nan 0.000 0.478 34 P HA -0.041 nan 4.420 nan 0.000 0.275 34 P C 0.110 177.474 177.300 0.107 0.000 1.276 34 P CA -0.194 62.952 63.100 0.076 0.000 0.782 34 P CB 0.800 32.593 31.700 0.154 0.000 0.851 35 V N 1.269 121.172 119.914 -0.019 0.000 3.578 35 V HA 0.680 4.800 4.120 -0.001 0.000 0.290 35 V C 0.459 176.525 176.094 -0.046 0.000 1.376 35 V CA 0.034 62.340 62.300 0.011 0.000 1.083 35 V CB -0.458 31.298 31.823 -0.113 0.000 0.911 35 V HN 0.428 nan 8.190 nan 0.000 0.433 36 A N 0.512 123.239 122.820 -0.155 0.000 2.540 36 A HA 0.877 5.197 4.320 -0.001 0.000 0.297 36 A C -1.231 176.255 177.584 -0.163 0.000 1.056 36 A CA -0.433 51.431 52.037 -0.288 0.000 0.700 36 A CB 1.605 20.058 19.000 -0.912 0.000 1.280 36 A HN 0.326 nan 8.150 nan 0.000 0.398 37 I N 0.926 121.533 120.570 0.062 0.000 2.680 37 I HA 0.624 4.793 4.170 -0.001 0.000 0.291 37 I C -0.460 175.793 176.117 0.226 0.000 1.244 37 I CA -0.455 60.938 61.300 0.155 0.000 1.042 37 I CB 2.547 40.604 38.000 0.095 0.000 1.277 37 I HN 0.766 nan 8.210 nan 0.000 0.423 38 R N 5.488 126.112 120.500 0.206 0.000 2.523 38 R HA 0.487 4.827 4.340 -0.001 0.000 0.278 38 R C -2.057 174.235 176.300 -0.014 0.000 1.150 38 R CA -0.652 55.502 56.100 0.090 0.000 0.987 38 R CB 2.225 32.562 30.300 0.062 0.000 1.232 38 R HN 0.689 nan 8.270 nan 0.000 0.424 39 L N 3.755 124.964 121.223 -0.024 0.000 2.331 39 L HA 0.414 4.754 4.340 -0.001 0.000 0.278 39 L C -0.798 176.024 176.870 -0.080 0.000 1.106 39 L CA 0.227 55.032 54.840 -0.058 0.000 0.824 39 L CB 0.996 43.032 42.059 -0.038 0.000 1.142 39 L HN 0.757 nan 8.230 nan 0.000 0.443 40 Q N 2.919 122.647 119.800 -0.119 0.000 2.435 40 Q HA 0.262 4.602 4.340 -0.001 0.000 0.282 40 Q C -1.744 174.212 176.000 -0.073 0.000 1.020 40 Q CA -0.892 54.851 55.803 -0.101 0.000 0.820 40 Q CB 1.450 30.082 28.738 -0.177 0.000 1.436 40 Q HN 0.671 nan 8.270 nan 0.000 0.395 41 H N 4.095 123.104 119.070 -0.101 0.000 2.581 41 H HA 0.381 4.937 4.556 -0.001 0.000 0.308 41 H C -0.950 174.335 175.328 -0.070 0.000 1.040 41 H CA -0.249 55.747 56.048 -0.086 0.000 1.231 41 H CB 0.252 29.977 29.762 -0.062 0.000 1.396 41 H HN 0.590 nan 8.280 nan 0.000 0.467 42 L N 3.708 125.052 121.223 0.202 0.000 2.439 42 L HA 0.138 4.478 4.340 -0.001 0.000 0.269 42 L C 1.126 178.099 176.870 0.170 0.000 1.179 42 L CA -0.364 54.564 54.840 0.146 0.000 0.828 42 L CB 0.682 42.798 42.059 0.095 0.000 1.106 42 L HN 0.596 nan 8.230 nan 0.000 0.467 43 S N 0.878 116.637 115.700 0.100 0.000 2.693 43 S HA 0.129 4.598 4.470 -0.001 0.000 0.276 43 S C 0.603 175.257 174.600 0.089 0.000 1.192 43 S CA -0.625 57.608 58.200 0.055 0.000 0.994 43 S CB 1.609 64.828 63.200 0.031 0.000 1.012 43 S HN 0.730 nan 8.310 nan 0.000 0.550 44 Q N 0.471 120.313 119.800 0.069 0.000 2.084 44 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 44 Q C 2.203 178.271 176.000 0.114 0.000 0.978 44 Q CA 1.566 57.418 55.803 0.083 0.000 0.844 44 Q CB -0.739 28.036 28.738 0.062 0.000 0.898 44 Q HN 0.933 nan 8.270 nan 0.000 0.426 45 A N 0.470 123.352 122.820 0.104 0.000 1.902 45 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 45 A C 1.922 179.613 177.584 0.179 0.000 1.181 45 A CA 1.645 53.757 52.037 0.124 0.000 0.623 45 A CB -0.518 18.533 19.000 0.085 0.000 0.818 45 A HN 0.523 nan 8.150 nan 0.000 0.443 46 Q N -0.712 119.197 119.800 0.182 0.000 2.079 46 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 46 Q C 2.456 178.671 176.000 0.359 0.000 0.974 46 Q CA 1.382 57.352 55.803 0.279 0.000 0.840 46 Q CB -0.376 28.509 28.738 0.246 0.000 0.898 46 Q HN 0.682 nan 8.270 nan 0.000 0.430 47 A N 1.253 124.242 122.820 0.281 0.000 1.898 47 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 47 A C 1.840 179.634 177.584 0.351 0.000 1.181 47 A CA 1.500 53.726 52.037 0.316 0.000 0.620 47 A CB -0.402 18.735 19.000 0.229 0.000 0.819 47 A HN 0.321 nan 8.150 nan 0.000 0.442 48 E N -0.750 119.616 120.200 0.277 0.000 2.051 48 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 48 E C 2.143 178.949 176.600 0.343 0.000 0.991 48 E CA 0.855 57.481 56.400 0.376 0.000 0.799 48 E CB -0.371 29.533 29.700 0.339 0.000 0.748 48 E HN 0.604 nan 8.360 nan 0.000 0.449 49 G N 0.583 109.528 108.800 0.241 0.000 2.408 49 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 49 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 49 G C 1.337 176.132 174.900 -0.174 0.000 1.150 49 G CA 0.265 45.441 45.100 0.126 0.000 0.776 49 G HN 0.202 nan 8.290 nan 0.000 0.542 50 F N 0.459 120.156 119.950 -0.422 0.000 2.146 50 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 50 F C 1.389 176.892 175.800 -0.495 0.000 1.096 50 F CA 0.555 58.059 58.000 -0.827 0.000 1.275 50 F CB 0.080 38.690 39.000 -0.650 0.000 1.008 50 F HN 0.145 nan 8.300 nan 0.000 0.480 51 Y N 0.196 120.469 120.300 -0.044 0.000 2.683 51 Y HA 0.440 4.990 4.550 -0.001 0.000 0.297 51 Y C 1.807 177.763 175.900 0.093 0.000 1.147 51 Y CA -0.206 57.912 58.100 0.030 0.000 1.274 51 Y CB -0.933 37.741 38.460 0.357 0.000 1.143 51 Y HN 0.148 nan 8.280 nan 0.000 0.527 52 A N 0.021 122.856 122.820 0.025 0.000 1.948 52 A HA -0.241 4.079 4.320 -0.001 0.000 0.220 52 A C 2.313 179.802 177.584 -0.159 0.000 1.177 52 A CA 2.361 54.362 52.037 -0.061 0.000 0.636 52 A CB -1.141 17.790 19.000 -0.115 0.000 0.815 52 A HN 0.412 nan 8.150 nan 0.000 0.449 53 V N -3.677 116.096 119.914 -0.235 0.000 2.828 53 V HA -0.183 3.936 4.120 -0.001 0.000 0.260 53 V C 1.597 177.524 176.094 -0.278 0.000 1.101 53 V CA 2.162 64.284 62.300 -0.296 0.000 1.123 53 V CB -1.269 30.318 31.823 -0.393 0.000 0.704 53 V HN 0.686 nan 8.190 nan 0.000 0.493 54 H N 0.943 120.034 119.070 0.036 0.000 2.594 54 H HA 0.242 4.797 4.556 -0.001 0.000 0.279 54 H C 1.940 177.107 175.328 -0.268 0.000 1.042 54 H CA 0.573 56.620 56.048 -0.001 0.000 1.177 54 H CB 0.184 30.090 29.762 0.239 0.000 1.524 54 H HN 0.696 nan 8.280 nan 0.000 0.537 55 K N 0.539 120.636 120.400 -0.505 0.000 2.211 55 K HA -0.028 4.292 4.320 -0.001 0.000 0.204 55 K C 1.811 178.055 176.600 -0.593 0.000 1.047 55 K CA 1.405 57.021 56.287 -1.118 0.000 0.935 55 K CB 0.042 32.015 32.500 -0.879 0.000 0.728 55 K HN 0.069 nan 8.250 nan 0.000 0.452 56 A N 1.464 124.089 122.820 -0.325 0.000 2.178 56 A HA 0.067 4.386 4.320 -0.001 0.000 0.211 56 A C 0.501 177.969 177.584 -0.193 0.000 1.157 56 A CA -0.274 51.637 52.037 -0.211 0.000 0.780 56 A CB -0.055 18.860 19.000 -0.142 0.000 0.828 56 A HN 0.105 nan 8.150 nan 0.000 0.476 57 R N 0.374 120.714 120.500 -0.266 0.000 2.641 57 R HA 0.168 4.508 4.340 -0.001 0.000 0.269 57 R C -1.837 174.242 176.300 -0.367 0.000 1.074 57 R CA -1.641 54.214 56.100 -0.409 0.000 1.133 57 R CB -0.245 29.503 30.300 -0.920 0.000 1.029 57 R HN 0.167 nan 8.270 nan 0.000 0.488 58 P HA -0.073 nan 4.420 nan 0.000 0.229 58 P C 0.740 178.018 177.300 -0.036 0.000 1.160 58 P CA 1.018 64.059 63.100 -0.099 0.000 0.777 58 P CB 0.031 31.723 31.700 -0.013 0.000 0.814 59 F N -3.596 116.389 119.950 0.058 0.000 2.765 59 F HA 0.279 4.805 4.527 -0.001 0.000 0.302 59 F C 1.797 177.629 175.800 0.053 0.000 1.111 59 F CA -1.146 56.869 58.000 0.025 0.000 1.359 59 F CB -1.577 37.404 39.000 -0.032 0.000 1.097 59 F HN -0.287 nan 8.300 nan 0.000 0.577 60 F N 2.499 122.315 119.950 -0.224 0.000 2.065 60 F HA -0.201 4.325 4.527 -0.000 0.000 0.298 60 F C 2.203 178.035 175.800 0.052 0.000 1.112 60 F CA 2.091 60.051 58.000 -0.067 0.000 1.212 60 F CB -0.429 38.503 39.000 -0.114 0.000 0.975 60 F HN -0.086 nan 8.300 nan 0.000 0.476 61 K N 0.005 120.432 120.400 0.045 0.000 2.063 61 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 61 K C 1.827 178.398 176.600 -0.048 0.000 1.048 61 K CA 1.808 58.074 56.287 -0.035 0.000 0.928 61 K CB -0.398 32.146 32.500 0.074 0.000 0.713 61 K HN 0.287 nan 8.250 nan 0.000 0.442 62 D N 0.662 121.076 120.400 0.024 0.000 2.117 62 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 62 D C 1.867 178.196 176.300 0.048 0.000 0.982 62 D CA 0.761 54.787 54.000 0.044 0.000 0.828 62 D CB -0.207 40.629 40.800 0.061 0.000 0.967 62 D HN 0.023 nan 8.370 nan 0.000 0.464 63 L N 0.830 122.068 121.223 0.025 0.000 2.012 63 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 63 L C 2.209 179.056 176.870 -0.039 0.000 1.073 63 L CA 1.441 56.276 54.840 -0.008 0.000 0.748 63 L CB -0.571 41.438 42.059 -0.084 0.000 0.891 63 L HN -0.137 nan 8.230 nan 0.000 0.431 64 V N -0.393 119.413 119.914 -0.179 0.000 2.343 64 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 64 V C 2.709 178.794 176.094 -0.016 0.000 1.051 64 V CA 1.699 63.918 62.300 -0.135 0.000 1.036 64 V CB -0.685 30.945 31.823 -0.323 0.000 0.654 64 V HN 0.525 nan 8.190 nan 0.000 0.451 65 Q N -1.023 118.781 119.800 0.006 0.000 2.124 65 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 65 Q C 2.090 178.152 176.000 0.103 0.000 0.977 65 Q CA 1.719 57.555 55.803 0.055 0.000 0.850 65 Q CB -0.540 28.233 28.738 0.059 0.000 0.901 65 Q HN 0.678 nan 8.270 nan 0.000 0.429 66 F N 0.711 120.652 119.950 -0.014 0.000 2.146 66 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 66 F C 1.847 177.649 175.800 0.003 0.000 1.096 66 F CA 0.993 58.988 58.000 -0.008 0.000 1.275 66 F CB -0.130 38.858 39.000 -0.020 0.000 1.008 66 F HN -0.024 nan 8.300 nan 0.000 0.480 67 M N 0.725 120.232 119.600 -0.155 0.000 2.446 67 M HA -0.038 4.442 4.480 -0.001 0.000 0.263 67 M C 1.885 178.088 176.300 -0.161 0.000 1.066 67 M CA 1.172 56.348 55.300 -0.207 0.000 1.087 67 M CB -1.305 31.339 32.600 0.074 0.000 1.406 67 M HN 0.469 nan 8.290 nan 0.000 0.459 68 I N -2.981 117.544 120.570 -0.074 0.000 4.025 68 I HA 0.137 4.307 4.170 -0.001 0.000 0.336 68 I C 1.730 177.876 176.117 0.049 0.000 1.390 68 I CA 0.211 61.534 61.300 0.037 0.000 1.099 68 I CB -0.293 37.773 38.000 0.111 0.000 1.049 68 I HN 0.041 nan 8.210 nan 0.000 0.394 69 S N 0.811 116.455 115.700 -0.094 0.000 2.423 69 S HA 0.265 4.735 4.470 -0.001 0.000 0.231 69 S C 1.032 175.562 174.600 -0.116 0.000 1.014 69 S CA 0.576 58.746 58.200 -0.050 0.000 0.965 69 S CB -0.419 62.766 63.200 -0.024 0.000 0.785 69 S HN 0.677 nan 8.310 nan 0.000 0.495 70 G N 0.653 109.244 108.800 -0.348 0.000 2.600 70 G HA2 0.568 4.528 3.960 -0.001 0.000 0.293 70 G HA3 0.568 4.528 3.960 -0.001 0.000 0.293 70 G C -3.487 170.956 174.900 -0.762 0.000 1.408 70 G CA -1.231 43.582 45.100 -0.479 0.000 0.782 70 G HN 0.092 nan 8.290 nan 0.000 0.482 71 P HA 0.453 nan 4.420 nan 0.000 0.274 71 P C -0.084 177.040 177.300 -0.293 0.000 1.246 71 P CA -0.168 62.673 63.100 -0.431 0.000 0.795 71 P CB 1.633 33.200 31.700 -0.223 0.000 1.006 72 V N -1.561 118.208 119.914 -0.242 0.000 3.126 72 V HA 0.638 4.758 4.120 -0.001 0.000 0.314 72 V C -0.604 175.395 176.094 -0.157 0.000 1.138 72 V CA -1.076 61.105 62.300 -0.198 0.000 1.034 72 V CB 1.915 33.601 31.823 -0.229 0.000 1.075 72 V HN 0.225 nan 8.190 nan 0.000 0.442 73 V N 2.862 122.711 119.914 -0.109 0.000 2.357 73 V HA 0.479 4.598 4.120 -0.001 0.000 0.284 73 V C -0.146 175.911 176.094 -0.061 0.000 1.018 73 V CA -0.349 61.911 62.300 -0.066 0.000 0.841 73 V CB 1.086 32.902 31.823 -0.012 0.000 0.991 73 V HN 0.751 nan 8.190 nan 0.000 0.437 74 L N 6.250 127.423 121.223 -0.083 0.000 2.312 74 L HA 0.679 5.018 4.340 -0.001 0.000 0.281 74 L C -0.099 176.903 176.870 0.219 0.000 1.070 74 L CA 0.005 54.823 54.840 -0.037 0.000 0.805 74 L CB 1.140 43.026 42.059 -0.288 0.000 1.174 74 L HN 0.512 nan 8.230 nan 0.000 0.434 75 M N 2.708 122.430 119.600 0.203 0.000 2.520 75 M HA 0.502 4.982 4.480 -0.001 0.000 0.283 75 M C -1.377 174.899 176.300 -0.040 0.000 1.237 75 M CA -0.746 54.602 55.300 0.081 0.000 0.885 75 M CB 2.994 35.615 32.600 0.035 0.000 1.727 75 M HN 0.142 nan 8.290 nan 0.000 0.468 76 V N 3.341 123.110 119.914 -0.242 0.000 2.409 76 V HA 0.538 4.657 4.120 -0.001 0.000 0.291 76 V C -0.634 175.345 176.094 -0.191 0.000 1.020 76 V CA -0.598 61.557 62.300 -0.241 0.000 0.848 76 V CB 1.804 33.389 31.823 -0.396 0.000 0.990 76 V HN 0.649 nan 8.190 nan 0.000 0.430 77 L N 4.393 125.509 121.223 -0.178 0.000 2.317 77 L HA 0.652 4.992 4.340 -0.001 0.000 0.281 77 L C -0.041 176.739 176.870 -0.151 0.000 1.024 77 L CA -0.301 54.427 54.840 -0.187 0.000 0.810 77 L CB 1.831 43.710 42.059 -0.300 0.000 1.240 77 L HN 0.646 nan 8.230 nan 0.000 0.427 78 E N 1.696 121.809 120.200 -0.144 0.000 2.222 78 E HA 0.747 5.096 4.350 -0.001 0.000 0.267 78 E C -0.698 175.834 176.600 -0.114 0.000 0.884 78 E CA -0.497 55.821 56.400 -0.137 0.000 0.764 78 E CB 2.244 31.837 29.700 -0.178 0.000 1.169 78 E HN 0.753 nan 8.360 nan 0.000 0.413 79 G N 2.495 111.245 108.800 -0.083 0.000 2.313 79 G HA2 0.089 4.049 3.960 -0.001 0.000 0.296 79 G HA3 0.089 4.049 3.960 -0.001 0.000 0.296 79 G C -1.397 173.483 174.900 -0.033 0.000 1.356 79 G CA -0.963 44.106 45.100 -0.052 0.000 0.833 79 G HN 0.488 nan 8.290 nan 0.000 0.552 80 E N 0.345 120.537 120.200 -0.014 0.000 2.415 80 E HA 0.246 4.595 4.350 -0.001 0.000 0.260 80 E C 0.911 177.509 176.600 -0.003 0.000 1.016 80 E CA 0.632 57.028 56.400 -0.007 0.000 0.924 80 E CB 0.213 29.915 29.700 0.004 0.000 0.961 80 E HN 0.711 nan 8.360 nan 0.000 0.459 81 N N 2.903 121.599 118.700 -0.007 0.000 2.721 81 N HA -0.308 4.432 4.740 -0.001 0.000 0.249 81 N C 0.573 176.080 175.510 -0.005 0.000 1.072 81 N CA 1.007 54.055 53.050 -0.003 0.000 0.710 81 N CB -1.089 37.401 38.487 0.004 0.000 0.993 81 N HN 0.560 nan 8.380 nan 0.000 0.547 82 A N -0.868 121.942 122.820 -0.017 0.000 1.927 82 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 82 A C 2.242 179.808 177.584 -0.030 0.000 1.185 82 A CA 2.135 54.154 52.037 -0.030 0.000 0.639 82 A CB -0.650 18.317 19.000 -0.055 0.000 0.820 82 A HN 0.312 nan 8.150 nan 0.000 0.451 83 V N -0.286 119.615 119.914 -0.022 0.000 2.255 83 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 83 V C 2.558 178.649 176.094 -0.005 0.000 1.051 83 V CA 2.133 64.424 62.300 -0.016 0.000 1.018 83 V CB -0.731 31.088 31.823 -0.007 0.000 0.641 83 V HN 0.580 nan 8.190 nan 0.000 0.445 84 L N -0.413 120.812 121.223 0.003 0.000 2.072 84 L HA -0.070 4.269 4.340 -0.001 0.000 0.205 84 L C 2.711 179.595 176.870 0.023 0.000 1.079 84 L CA 1.317 56.165 54.840 0.013 0.000 0.752 84 L CB -0.683 41.384 42.059 0.014 0.000 0.906 84 L HN 0.357 nan 8.230 nan 0.000 0.436 85 A N 0.153 122.988 122.820 0.024 0.000 1.883 85 A HA -0.297 4.022 4.320 -0.001 0.000 0.217 85 A C 2.072 179.697 177.584 0.069 0.000 1.186 85 A CA 2.233 54.296 52.037 0.044 0.000 0.624 85 A CB -0.997 18.029 19.000 0.042 0.000 0.822 85 A HN 0.579 nan 8.150 nan 0.000 0.444 86 N N -0.587 118.138 118.700 0.041 0.000 2.043 86 N HA -0.231 4.509 4.740 -0.001 0.000 0.193 86 N C 2.000 177.571 175.510 0.101 0.000 1.037 86 N CA 1.536 54.619 53.050 0.054 0.000 0.851 86 N CB -0.156 38.288 38.487 -0.070 0.000 1.027 86 N HN 0.511 nan 8.380 nan 0.000 0.422 87 R N 0.248 120.780 120.500 0.053 0.000 2.120 87 R HA -0.091 4.248 4.340 -0.001 0.000 0.234 87 R C 1.702 178.041 176.300 0.066 0.000 1.123 87 R CA 1.239 57.371 56.100 0.053 0.000 0.975 87 R CB -0.196 30.121 30.300 0.029 0.000 0.866 87 R HN 0.332 nan 8.270 nan 0.000 0.446 88 D N 0.730 121.168 120.400 0.064 0.000 2.097 88 D HA -0.088 4.551 4.640 -0.001 0.000 0.197 88 D C 1.828 178.171 176.300 0.072 0.000 0.984 88 D CA 1.055 55.089 54.000 0.057 0.000 0.826 88 D CB -0.019 40.810 40.800 0.049 0.000 0.973 88 D HN 0.137 nan 8.370 nan 0.000 0.460 89 I N 0.269 120.905 120.570 0.110 0.000 2.286 89 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 89 I C 2.509 178.695 176.117 0.116 0.000 1.115 89 I CA 0.742 62.117 61.300 0.124 0.000 1.392 89 I CB -0.144 37.987 38.000 0.218 0.000 1.065 89 I HN 0.023 nan 8.210 nan 0.000 0.418 90 M N 0.064 119.757 119.600 0.155 0.000 2.132 90 M HA 0.048 4.528 4.480 -0.001 0.000 0.263 90 M C 1.248 177.597 176.300 0.081 0.000 1.065 90 M CA 1.271 56.654 55.300 0.139 0.000 1.122 90 M CB -0.533 32.157 32.600 0.151 0.000 1.365 90 M HN 0.454 nan 8.290 nan 0.000 0.411 91 G N -0.068 108.769 108.800 0.062 0.000 2.710 91 G HA2 0.015 3.975 3.960 -0.001 0.000 0.668 91 G HA3 0.015 3.975 3.960 -0.001 0.000 0.668 91 G C -0.493 174.427 174.900 0.032 0.000 1.320 91 G CA -0.690 44.431 45.100 0.036 0.000 0.860 91 G HN 0.722 nan 8.290 nan 0.000 0.538 92 A N -0.365 122.465 122.820 0.017 0.000 2.561 92 A HA 0.517 4.837 4.320 -0.001 0.000 0.234 92 A C 1.859 179.449 177.584 0.010 0.000 1.055 92 A CA 1.663 53.706 52.037 0.011 0.000 0.756 92 A CB -0.093 18.907 19.000 0.001 0.000 0.986 92 A HN 1.808 nan 8.150 nan 0.000 0.505 93 T N 1.292 115.848 114.554 0.004 0.000 2.720 93 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 93 T C 1.108 175.790 174.700 -0.030 0.000 1.037 93 T CA 1.783 63.878 62.100 -0.008 0.000 1.144 93 T CB -0.298 68.553 68.868 -0.029 0.000 0.864 93 T HN 0.717 nan 8.240 nan 0.000 0.444 94 N N 1.698 120.377 118.700 -0.035 0.000 2.406 94 N HA 0.155 4.895 4.740 -0.001 0.000 0.251 94 N C -2.221 173.273 175.510 -0.028 0.000 1.069 94 N CA -2.376 50.649 53.050 -0.042 0.000 0.947 94 N CB 1.676 40.137 38.487 -0.042 0.000 1.111 94 N HN -0.064 nan 8.380 nan 0.000 0.497 95 P HA -0.163 nan 4.420 nan 0.000 0.217 95 P C 0.802 178.087 177.300 -0.026 0.000 1.151 95 P CA 1.500 64.588 63.100 -0.021 0.000 0.849 95 P CB 0.199 31.886 31.700 -0.021 0.000 0.787 96 A N -0.460 122.344 122.820 -0.028 0.000 1.978 96 A HA -0.259 4.061 4.320 -0.001 0.000 0.220 96 A C 1.963 179.533 177.584 -0.022 0.000 1.170 96 A CA 1.700 53.721 52.037 -0.026 0.000 0.636 96 A CB -1.132 17.852 19.000 -0.026 0.000 0.810 96 A HN 0.303 nan 8.150 nan 0.000 0.448 97 Q N -0.667 119.121 119.800 -0.020 0.000 2.319 97 Q HA 0.439 4.779 4.340 -0.001 0.000 0.202 97 Q C 0.500 176.492 176.000 -0.013 0.000 0.896 97 Q CA 0.053 55.846 55.803 -0.015 0.000 0.942 97 Q CB 0.192 28.922 28.738 -0.012 0.000 1.083 97 Q HN 0.585 nan 8.270 nan 0.000 0.510 98 A N 1.249 124.059 122.820 -0.016 0.000 2.440 98 A HA 0.531 4.850 4.320 -0.001 0.000 0.251 98 A C 0.283 177.855 177.584 -0.020 0.000 1.089 98 A CA -0.162 51.867 52.037 -0.014 0.000 0.779 98 A CB 0.202 19.193 19.000 -0.014 0.000 1.022 98 A HN 0.351 nan 8.150 nan 0.000 0.492 99 A N 2.009 124.820 122.820 -0.015 0.000 2.425 99 A HA 0.449 4.769 4.320 -0.001 0.000 0.242 99 A C 0.468 178.032 177.584 -0.032 0.000 1.077 99 A CA -0.133 51.892 52.037 -0.019 0.000 0.781 99 A CB -0.058 18.936 19.000 -0.011 0.000 1.020 99 A HN 0.897 nan 8.150 nan 0.000 0.494 100 E N -0.106 120.072 120.200 -0.036 0.000 2.413 100 E HA 0.399 4.749 4.350 -0.001 0.000 0.263 100 E C 1.244 177.813 176.600 -0.052 0.000 1.015 100 E CA 1.626 57.996 56.400 -0.050 0.000 0.916 100 E CB 0.318 29.991 29.700 -0.043 0.000 0.947 100 E HN 1.493 nan 8.360 nan 0.000 0.440 101 G N 2.591 111.345 108.800 -0.077 0.000 2.176 101 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.253 101 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.253 101 G C 0.413 175.271 174.900 -0.071 0.000 0.979 101 G CA 0.505 45.561 45.100 -0.074 0.000 0.641 101 G HN 0.853 nan 8.290 nan 0.000 0.530 102 T N -1.253 113.261 114.554 -0.066 0.000 2.899 102 T HA 0.702 5.052 4.350 -0.001 0.000 0.284 102 T C 1.739 176.401 174.700 -0.064 0.000 1.004 102 T CA -0.177 61.900 62.100 -0.039 0.000 1.043 102 T CB 1.696 70.557 68.868 -0.011 0.000 1.013 102 T HN 0.178 nan 8.240 nan 0.000 0.518 103 I N 0.669 121.239 120.570 0.001 0.000 2.163 103 I HA -0.190 3.979 4.170 -0.001 0.000 0.243 103 I C 3.053 179.221 176.117 0.085 0.000 1.085 103 I CA 1.445 62.798 61.300 0.087 0.000 1.347 103 I CB -0.308 37.772 38.000 0.132 0.000 1.044 103 I HN 0.689 nan 8.210 nan 0.000 0.408 104 R N 0.347 120.884 120.500 0.062 0.000 2.092 104 R HA -0.185 4.155 4.340 -0.001 0.000 0.231 104 R C 2.283 178.575 176.300 -0.013 0.000 1.119 104 R CA 1.069 57.200 56.100 0.051 0.000 0.970 104 R CB -0.236 30.093 30.300 0.048 0.000 0.864 104 R HN 0.100 nan 8.270 nan 0.000 0.440 105 K N 1.028 121.392 120.400 -0.060 0.000 2.057 105 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 105 K C 1.216 177.716 176.600 -0.167 0.000 1.050 105 K CA 1.694 57.927 56.287 -0.091 0.000 0.935 105 K CB -0.096 32.351 32.500 -0.088 0.000 0.715 105 K HN 0.018 nan 8.250 nan 0.000 0.439 106 D N -1.128 119.084 120.400 -0.314 0.000 2.194 106 D HA -0.052 4.588 4.640 -0.001 0.000 0.204 106 D C 0.970 176.867 176.300 -0.671 0.000 0.964 106 D CA 1.051 54.680 54.000 -0.618 0.000 0.846 106 D CB 0.107 40.266 40.800 -1.069 0.000 0.962 106 D HN 0.261 nan 8.370 nan 0.000 0.490 107 F N 0.055 119.997 119.950 -0.012 0.000 2.789 107 F HA 0.406 4.932 4.527 -0.000 0.000 0.320 107 F C 0.956 176.757 175.800 0.001 0.000 1.079 107 F CA -0.718 57.279 58.000 -0.005 0.000 1.205 107 F CB -0.289 38.708 39.000 -0.004 0.000 1.046 107 F HN -0.237 nan 8.300 nan 0.000 0.586 108 A N 0.366 123.272 122.820 0.145 0.000 2.407 108 A HA 0.459 4.779 4.320 -0.001 0.000 0.248 108 A C 1.139 178.745 177.584 0.037 0.000 1.082 108 A CA 0.370 52.459 52.037 0.087 0.000 0.785 108 A CB 0.182 19.216 19.000 0.058 0.000 1.020 108 A HN 0.246 nan 8.150 nan 0.000 0.489 109 T N 0.668 115.229 114.554 0.013 0.000 2.983 109 T HA 0.211 4.560 4.350 -0.001 0.000 0.250 109 T C 0.782 175.455 174.700 -0.044 0.000 1.037 109 T CA 1.142 63.233 62.100 -0.016 0.000 1.142 109 T CB -0.197 68.655 68.868 -0.026 0.000 0.876 109 T HN 1.146 nan 8.240 nan 0.000 0.455 110 S N -0.801 114.858 115.700 -0.070 0.000 2.727 110 S HA 0.477 4.947 4.470 -0.001 0.000 0.278 110 S C 0.627 175.164 174.600 -0.104 0.000 1.186 110 S CA -0.826 57.322 58.200 -0.087 0.000 0.836 110 S CB 0.719 63.854 63.200 -0.109 0.000 1.186 110 S HN 0.089 nan 8.310 nan 0.000 0.499 111 I N 1.498 122.000 120.570 -0.115 0.000 2.394 111 I HA -0.157 4.013 4.170 -0.001 0.000 0.251 111 I C 1.934 177.939 176.117 -0.186 0.000 1.136 111 I CA 2.147 63.366 61.300 -0.136 0.000 1.425 111 I CB -0.324 37.589 38.000 -0.146 0.000 1.079 111 I HN 0.810 nan 8.210 nan 0.000 0.425 112 D N 0.693 120.959 120.400 -0.224 0.000 2.120 112 D HA -0.190 4.450 4.640 -0.001 0.000 0.202 112 D C 0.684 176.703 176.300 -0.468 0.000 0.972 112 D CA 0.819 54.632 54.000 -0.312 0.000 0.837 112 D CB -0.287 40.326 40.800 -0.312 0.000 0.989 112 D HN 0.305 nan 8.370 nan 0.000 0.469 113 K N 1.558 121.676 120.400 -0.469 0.000 2.319 113 K HA 0.133 4.453 4.320 -0.001 0.000 0.237 113 K C -0.009 176.531 176.600 -0.100 0.000 1.113 113 K CA -0.300 55.707 56.287 -0.466 0.000 1.072 113 K CB 0.268 32.492 32.500 -0.459 0.000 1.734 113 K HN 0.132 nan 8.250 nan 0.000 0.429 114 N N 0.770 119.470 118.700 0.001 0.000 2.320 114 N HA -0.011 4.729 4.740 -0.001 0.000 0.237 114 N C 0.011 175.602 175.510 0.134 0.000 1.129 114 N CA -0.233 52.851 53.050 0.057 0.000 0.854 114 N CB 0.323 38.825 38.487 0.026 0.000 1.083 114 N HN 0.273 nan 8.380 nan 0.000 0.504 115 T N -2.190 112.473 114.554 0.181 0.000 11.377 115 T HA -0.236 4.114 4.350 -0.001 0.000 0.415 115 T C 0.278 175.088 174.700 0.184 0.000 1.474 115 T CA 2.001 64.210 62.100 0.181 0.000 2.441 115 T CB -1.784 67.185 68.868 0.169 0.000 2.870 115 T HN 0.601 nan 8.240 nan 0.000 0.977 116 V N -0.894 119.143 119.914 0.205 0.000 3.159 116 V HA 0.895 5.015 4.120 -0.001 0.000 0.308 116 V C -0.807 175.458 176.094 0.286 0.000 1.190 116 V CA -1.091 61.349 62.300 0.234 0.000 1.037 116 V CB 2.349 34.317 31.823 0.241 0.000 1.060 116 V HN 0.610 nan 8.190 nan 0.000 0.437 117 H N 0.148 119.348 119.070 0.218 0.000 2.768 117 H HA 0.877 5.433 4.556 -0.001 0.000 0.371 117 H C -0.333 175.126 175.328 0.219 0.000 1.151 117 H CA 0.354 56.555 56.048 0.256 0.000 1.165 117 H CB 2.221 32.195 29.762 0.353 0.000 1.722 117 H HN 1.319 nan 8.280 nan 0.000 0.543 118 G N 1.712 110.147 108.800 -0.608 0.000 2.682 118 G HA2 0.403 4.363 3.960 -0.001 0.000 0.300 118 G HA3 0.403 4.363 3.960 -0.001 0.000 0.300 118 G C -1.153 173.446 174.900 -0.502 0.000 1.391 118 G CA -0.875 44.002 45.100 -0.371 0.000 0.990 118 G HN 0.681 nan 8.290 nan 0.000 0.501 119 S N 0.668 116.261 115.700 -0.178 0.000 2.552 119 S HA 0.093 4.563 4.470 -0.001 0.000 0.289 119 S C 1.196 175.783 174.600 -0.021 0.000 1.304 119 S CA 0.303 58.498 58.200 -0.009 0.000 1.063 119 S CB 1.212 64.457 63.200 0.073 0.000 0.848 119 S HN 0.815 nan 8.310 nan 0.000 0.499 120 D N 0.782 121.197 120.400 0.025 0.000 2.323 120 D HA -0.008 4.631 4.640 -0.001 0.000 0.209 120 D C 0.612 176.928 176.300 0.025 0.000 0.973 120 D CA 0.381 54.400 54.000 0.032 0.000 0.874 120 D CB -0.028 40.815 40.800 0.071 0.000 0.930 120 D HN 0.444 nan 8.370 nan 0.000 0.521 121 S N -1.678 114.035 115.700 0.022 0.000 2.596 121 S HA 0.331 4.801 4.470 -0.001 0.000 0.270 121 S C 0.303 174.911 174.600 0.012 0.000 1.155 121 S CA -0.844 57.365 58.200 0.015 0.000 0.827 121 S CB 1.148 64.356 63.200 0.013 0.000 1.130 121 S HN -0.027 nan 8.310 nan 0.000 0.467 122 L N 1.338 122.565 121.223 0.008 0.000 2.131 122 L HA 0.121 4.461 4.340 -0.001 0.000 0.210 122 L C 2.417 179.291 176.870 0.008 0.000 1.092 122 L CA 2.316 57.160 54.840 0.006 0.000 0.759 122 L CB -0.809 41.251 42.059 0.002 0.000 0.903 122 L HN 1.006 nan 8.230 nan 0.000 0.435 123 E N -0.755 119.448 120.200 0.004 0.000 2.072 123 E HA -0.217 4.133 4.350 -0.001 0.000 0.191 123 E C 1.866 178.465 176.600 -0.002 0.000 0.985 123 E CA 1.437 57.837 56.400 -0.000 0.000 0.801 123 E CB -0.110 29.587 29.700 -0.006 0.000 0.750 123 E HN 0.692 nan 8.360 nan 0.000 0.452 124 N N -0.090 118.609 118.700 -0.001 0.000 2.270 124 N HA -0.100 4.639 4.740 -0.001 0.000 0.181 124 N C 1.862 177.388 175.510 0.026 0.000 1.016 124 N CA 0.593 53.638 53.050 -0.008 0.000 0.870 124 N CB -0.070 38.411 38.487 -0.009 0.000 0.979 124 N HN 0.144 nan 8.380 nan 0.000 0.431 125 A N 1.742 124.587 122.820 0.043 0.000 1.883 125 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 125 A C 2.082 179.712 177.584 0.077 0.000 1.186 125 A CA 1.559 53.638 52.037 0.070 0.000 0.624 125 A CB -0.337 18.687 19.000 0.041 0.000 0.822 125 A HN 0.059 nan 8.150 nan 0.000 0.444 126 K N -0.035 120.393 120.400 0.047 0.000 2.063 126 K HA -0.076 4.243 4.320 -0.001 0.000 0.208 126 K C 1.650 178.288 176.600 0.064 0.000 1.048 126 K CA 1.680 57.995 56.287 0.047 0.000 0.928 126 K CB -0.540 31.974 32.500 0.025 0.000 0.713 126 K HN 0.628 nan 8.250 nan 0.000 0.442 127 I N 0.456 121.054 120.570 0.045 0.000 2.202 127 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 127 I C 1.996 178.168 176.117 0.091 0.000 1.091 127 I CA 1.269 62.592 61.300 0.038 0.000 1.368 127 I CB -0.264 37.719 38.000 -0.028 0.000 1.058 127 I HN 0.218 nan 8.210 nan 0.000 0.410 128 E N 0.949 121.220 120.200 0.118 0.000 2.110 128 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 128 E C 2.317 179.162 176.600 0.408 0.000 0.988 128 E CA 1.271 57.847 56.400 0.295 0.000 0.804 128 E CB -0.081 29.847 29.700 0.380 0.000 0.745 128 E HN 0.504 nan 8.360 nan 0.000 0.458 129 I N 1.127 121.887 120.570 0.317 0.000 2.202 129 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 129 I C 2.546 178.869 176.117 0.344 0.000 1.091 129 I CA 0.979 62.496 61.300 0.363 0.000 1.368 129 I CB -0.296 37.827 38.000 0.205 0.000 1.058 129 I HN 0.059 nan 8.210 nan 0.000 0.410 130 A N -0.319 122.630 122.820 0.215 0.000 2.070 130 A HA -0.265 4.055 4.320 -0.001 0.000 0.220 130 A C 2.225 179.879 177.584 0.117 0.000 1.159 130 A CA 1.241 53.368 52.037 0.150 0.000 0.656 130 A CB -0.902 18.155 19.000 0.095 0.000 0.800 130 A HN 0.531 nan 8.150 nan 0.000 0.453 131 Y N -1.361 118.922 120.300 -0.028 0.000 2.242 131 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 131 Y C 1.379 177.064 175.900 -0.358 0.000 1.137 131 Y CA 1.845 59.806 58.100 -0.232 0.000 1.181 131 Y CB -0.048 38.212 38.460 -0.334 0.000 0.989 131 Y HN 0.294 nan 8.280 nan 0.000 0.527 132 F N -2.397 117.569 119.950 0.026 0.000 2.724 132 F HA 0.296 4.822 4.527 -0.001 0.000 0.306 132 F C -0.684 174.747 175.800 -0.616 0.000 1.100 132 F CA -0.368 57.429 58.000 -0.337 0.000 1.255 132 F CB 0.188 38.932 39.000 -0.427 0.000 1.072 132 F HN -0.273 nan 8.300 nan 0.000 0.589 133 F N -0.235 119.812 119.950 0.160 0.000 2.578 133 F HA 0.517 5.043 4.527 -0.001 0.000 0.311 133 F C 0.252 176.072 175.800 0.034 0.000 1.094 133 F CA -1.444 56.606 58.000 0.083 0.000 0.923 133 F CB 1.347 40.391 39.000 0.073 0.000 1.230 133 F HN -0.428 nan 8.300 nan 0.000 0.450 134 R N 1.354 121.976 120.500 0.204 0.000 2.560 134 R HA 0.209 4.549 4.340 -0.001 0.000 0.270 134 R C 0.919 177.272 176.300 0.089 0.000 1.074 134 R CA -0.677 55.486 56.100 0.104 0.000 1.140 134 R CB 0.735 31.078 30.300 0.071 0.000 1.073 134 R HN 0.592 nan 8.270 nan 0.000 0.527 135 E N 0.865 121.087 120.200 0.036 0.000 2.153 135 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 135 E C 1.597 178.154 176.600 -0.072 0.000 0.988 135 E CA 1.919 58.311 56.400 -0.014 0.000 0.811 135 E CB -0.126 29.566 29.700 -0.013 0.000 0.746 135 E HN 0.737 nan 8.360 nan 0.000 0.466 136 T N -1.701 112.835 114.554 -0.031 0.000 3.163 136 T HA 0.004 4.354 4.350 -0.001 0.000 0.260 136 T C 1.299 175.962 174.700 -0.061 0.000 1.156 136 T CA 0.548 62.629 62.100 -0.032 0.000 1.072 136 T CB -0.036 68.858 68.868 0.044 0.000 0.937 136 T HN 0.128 nan 8.240 nan 0.000 0.528 137 E N 0.258 120.428 120.200 -0.049 0.000 2.481 137 E HA 0.300 4.650 4.350 -0.001 0.000 0.198 137 E C -0.145 176.345 176.600 -0.184 0.000 1.027 137 E CA -0.114 56.312 56.400 0.043 0.000 0.900 137 E CB 0.346 30.200 29.700 0.257 0.000 0.993 137 E HN 0.598 nan 8.360 nan 0.000 0.482 138 I N 1.799 122.098 120.570 -0.452 0.000 2.362 138 I HA 0.234 4.404 4.170 -0.001 0.000 0.289 138 I C -0.411 175.335 176.117 -0.617 0.000 0.994 138 I CA -0.592 60.455 61.300 -0.421 0.000 1.158 138 I CB 0.969 38.800 38.000 -0.281 0.000 1.315 138 I HN -0.017 nan 8.210 nan 0.000 0.451 139 H N 4.159 123.224 119.070 -0.008 0.000 3.013 139 H HA 0.282 4.838 4.556 -0.001 0.000 0.326 139 H C -0.694 174.678 175.328 0.074 0.000 0.973 139 H CA -0.470 55.600 56.048 0.038 0.000 1.369 139 H CB 2.127 31.929 29.762 0.067 0.000 1.598 139 H HN 0.464 nan 8.280 nan 0.000 0.518 140 S N 2.845 118.590 115.700 0.074 0.000 2.617 140 S HA 0.493 4.963 4.470 -0.001 0.000 0.269 140 S C -0.890 173.737 174.600 0.045 0.000 1.292 140 S CA -0.421 57.728 58.200 -0.084 0.000 1.010 140 S CB 0.248 63.359 63.200 -0.148 0.000 0.944 140 S HN 0.534 nan 8.310 nan 0.000 0.536 141 Y N 0.529 120.775 120.300 -0.091 0.000 2.581 141 Y HA 0.720 5.270 4.550 -0.000 0.000 0.337 141 Y C -2.959 172.863 175.900 -0.131 0.000 1.108 141 Y CA -2.512 55.542 58.100 -0.076 0.000 1.033 141 Y CB 0.292 38.722 38.460 -0.049 0.000 1.318 141 Y HN 0.412 nan 8.280 nan 0.000 0.459 142 P HA 0.235 nan 4.420 nan 0.000 0.284 142 P C -1.439 175.942 177.300 0.134 0.000 1.258 142 P CA -0.142 62.956 63.100 -0.004 0.000 0.824 142 P CB 1.312 33.041 31.700 0.047 0.000 1.038 143 Y N 0.644 120.979 120.300 0.059 0.000 2.299 143 Y HA 0.273 4.823 4.550 -0.001 0.000 0.326 143 Y C 1.175 177.112 175.900 0.063 0.000 1.164 143 Y CA -0.074 58.077 58.100 0.085 0.000 1.234 143 Y CB 0.927 39.416 38.460 0.048 0.000 1.219 143 Y HN 0.385 nan 8.280 nan 0.000 0.497 144 Q N 0.000 119.945 119.800 0.241 0.000 2.315 144 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 144 Q CA 0.000 55.877 55.803 0.124 0.000 1.022 144 Q CB 0.000 28.799 28.738 0.101 0.000 1.108 144 Q HN 0.000 nan 8.270 nan 0.000 0.481