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 1nji_1_F DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.871 175.800 0.119 0.000 0.967 10 F CA 0.000 58.069 58.000 0.115 0.000 1.383 10 F CB 0.000 39.071 39.000 0.119 0.000 1.145 11 H N 2.302 120.555 119.070 -1.361 0.000 2.190 11 H HA 0.252 4.808 4.556 -0.000 0.000 0.357 11 H C 1.188 176.297 175.328 -0.365 0.000 1.993 11 H CA 1.047 56.651 56.048 -0.740 0.000 1.395 11 H CB 0.000 29.210 29.762 -0.921 0.000 1.620 11 H HN 0.766 nan 8.280 nan 0.000 0.530 12 E N -1.930 117.930 120.200 -0.567 0.000 5.086 12 E HA -0.217 4.133 4.350 -0.000 0.000 0.187 12 E C 0.878 177.346 176.600 -0.220 0.000 1.056 12 E CA 1.588 57.712 56.400 -0.459 0.000 2.105 12 E CB -0.765 28.517 29.700 -0.697 0.000 1.787 12 E HN 0.567 nan 8.360 nan 0.000 0.445 13 M N -0.434 119.057 119.600 -0.182 0.000 2.356 13 M HA 0.231 4.711 4.480 -0.000 0.000 0.262 13 M C 1.255 177.571 176.300 0.028 0.000 1.097 13 M CA 0.371 55.640 55.300 -0.052 0.000 0.991 13 M CB 0.562 33.146 32.600 -0.027 0.000 1.450 13 M HN 0.078 nan 8.290 nan 0.000 0.495 14 R N 0.818 121.313 120.500 -0.008 0.000 2.453 14 R HA 0.162 4.502 4.340 -0.000 0.000 0.233 14 R C 0.045 176.321 176.300 -0.040 0.000 0.895 14 R CA 0.165 56.275 56.100 0.017 0.000 1.028 14 R CB 0.830 31.192 30.300 0.104 0.000 1.255 14 R HN 0.540 nan 8.270 nan 0.000 0.571 15 E N 2.652 122.825 120.200 -0.045 0.000 2.316 15 E HA 0.254 4.604 4.350 -0.000 0.000 0.275 15 E C -2.401 174.093 176.600 -0.177 0.000 1.029 15 E CA -2.104 54.261 56.400 -0.058 0.000 0.871 15 E CB 0.408 30.111 29.700 0.004 0.000 1.022 15 E HN -0.172 nan 8.360 nan 0.000 0.418 16 P HA -0.090 nan 4.420 nan 0.000 0.271 16 P C -0.721 176.073 177.300 -0.843 0.000 1.228 16 P CA 0.272 63.008 63.100 -0.607 0.000 0.797 16 P CB 0.381 31.610 31.700 -0.784 0.000 0.914 17 R N -0.510 119.536 120.500 -0.756 0.000 2.709 17 R HA 0.500 4.840 4.340 -0.000 0.000 0.270 17 R C -1.517 174.653 176.300 -0.217 0.000 1.038 17 R CA -0.864 54.976 56.100 -0.433 0.000 0.872 17 R CB 0.491 30.685 30.300 -0.177 0.000 1.259 17 R HN 0.185 nan 8.270 nan 0.000 0.473 18 I N 1.551 122.132 120.570 0.017 0.000 2.371 18 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 18 I C -0.088 176.030 176.117 0.002 0.000 1.028 18 I CA -0.072 61.269 61.300 0.068 0.000 1.345 18 I CB 1.374 39.477 38.000 0.172 0.000 1.407 18 I HN 0.596 nan 8.210 nan 0.000 0.501 19 E N 9.188 129.361 120.200 -0.045 0.000 2.141 19 E HA 0.241 4.591 4.350 -0.000 0.000 0.259 19 E C -1.006 175.561 176.600 -0.054 0.000 0.883 19 E CA -0.709 55.656 56.400 -0.060 0.000 0.744 19 E CB 0.848 30.472 29.700 -0.127 0.000 1.150 19 E HN 0.599 nan 8.360 nan 0.000 0.420 20 K N -0.130 120.250 120.400 -0.035 0.000 7.548 20 K HA -0.148 4.172 4.320 -0.000 0.000 0.614 20 K C -1.793 174.762 176.600 -0.075 0.000 2.594 20 K CA 0.393 56.648 56.287 -0.053 0.000 1.990 20 K CB -0.955 31.512 32.500 -0.055 0.000 2.036 20 K HN 0.159 nan 8.250 nan 0.000 0.281 21 V N 3.185 123.035 119.914 -0.106 0.000 2.482 21 V HA 0.352 4.472 4.120 -0.000 0.000 0.295 21 V C -0.351 175.612 176.094 -0.218 0.000 1.026 21 V CA -0.925 61.285 62.300 -0.151 0.000 0.856 21 V CB 1.861 33.612 31.823 -0.120 0.000 1.001 21 V HN 0.544 nan 8.190 nan 0.000 0.424 22 V N 5.884 125.672 119.914 -0.210 0.000 2.333 22 V HA 0.353 4.473 4.120 -0.000 0.000 0.274 22 V C 0.107 176.074 176.094 -0.212 0.000 1.028 22 V CA -0.569 61.614 62.300 -0.196 0.000 0.851 22 V CB 1.615 33.346 31.823 -0.152 0.000 1.000 22 V HN 0.737 nan 8.190 nan 0.000 0.456 23 V N 3.446 123.216 119.914 -0.239 0.000 2.333 23 V HA 0.649 4.769 4.120 -0.000 0.000 0.274 23 V C -0.285 175.766 176.094 -0.072 0.000 1.028 23 V CA -0.194 61.983 62.300 -0.204 0.000 0.851 23 V CB 0.992 32.617 31.823 -0.329 0.000 1.000 23 V HN 0.987 nan 8.190 nan 0.000 0.456 24 H N 6.144 125.125 119.070 -0.148 0.000 2.806 24 H HA 0.591 5.147 4.556 -0.000 0.000 0.367 24 H C -1.719 173.555 175.328 -0.091 0.000 1.136 24 H CA -1.441 54.541 56.048 -0.111 0.000 1.178 24 H CB 2.310 32.008 29.762 -0.107 0.000 1.718 24 H HN 0.706 nan 8.280 nan 0.000 0.540 25 M N 3.690 122.836 119.600 -0.756 0.000 2.131 25 M HA 0.239 4.719 4.480 -0.000 0.000 0.345 25 M C 0.627 176.468 176.300 -0.765 0.000 1.060 25 M CA -0.710 54.195 55.300 -0.658 0.000 1.011 25 M CB 1.432 33.857 32.600 -0.292 0.000 1.328 25 M HN 0.829 nan 8.290 nan 0.000 0.396 26 G N 4.866 113.131 108.800 -0.892 0.000 2.852 26 G HA2 0.325 4.285 3.960 -0.000 0.000 0.280 26 G HA3 0.325 4.285 3.960 -0.000 0.000 0.280 26 G C 0.285 175.089 174.900 -0.160 0.000 0.731 26 G CA -0.258 44.705 45.100 -0.229 0.000 2.037 26 G HN 0.650 nan 8.290 nan 0.000 0.560 27 I N 0.462 120.915 120.570 -0.195 0.000 3.394 27 I HA 0.355 4.525 4.170 -0.000 0.000 0.264 27 I C 1.557 177.499 176.117 -0.292 0.000 1.184 27 I CA -0.369 60.778 61.300 -0.254 0.000 0.890 27 I CB 0.865 38.690 38.000 -0.291 0.000 1.619 27 I HN 0.290 nan 8.210 nan 0.000 0.820 28 G N -0.099 108.367 108.800 -0.557 0.000 3.993 28 G HA2 0.467 4.427 3.960 -0.000 0.000 0.294 28 G HA3 0.467 4.427 3.960 -0.000 0.000 0.294 28 G C -0.437 174.246 174.900 -0.362 0.000 1.043 28 G CA 0.065 44.938 45.100 -0.377 0.000 0.839 28 G HN 0.863 nan 8.290 nan 0.000 0.516 36 N N 0.465 119.173 118.700 0.013 0.000 2.405 36 N HA -0.195 4.544 4.740 -0.000 0.000 0.189 36 N C 1.456 176.965 175.510 -0.002 0.000 1.021 36 N CA 2.146 55.199 53.050 0.006 0.000 0.891 36 N CB -0.641 37.851 38.487 0.010 0.000 0.955 36 N HN 1.095 nan 8.380 nan 0.000 0.443 37 A N 0.967 123.782 122.820 -0.008 0.000 1.969 37 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 37 A C 2.128 179.697 177.584 -0.024 0.000 1.169 37 A CA 1.153 53.177 52.037 -0.022 0.000 0.635 37 A CB -0.534 18.440 19.000 -0.043 0.000 0.810 37 A HN 0.436 nan 8.150 nan 0.000 0.445 38 E N 0.411 120.598 120.200 -0.022 0.000 2.065 38 E HA -0.265 4.085 4.350 -0.000 0.000 0.201 38 E C 1.471 178.063 176.600 -0.014 0.000 1.016 38 E CA 1.437 57.824 56.400 -0.021 0.000 0.818 38 E CB -0.384 29.306 29.700 -0.016 0.000 0.749 38 E HN 0.610 nan 8.360 nan 0.000 0.453 39 D N 0.820 121.215 120.400 -0.008 0.000 2.192 39 D HA -0.239 4.401 4.640 -0.000 0.000 0.189 39 D C 2.203 178.504 176.300 0.002 0.000 1.007 39 D CA 1.917 55.916 54.000 -0.003 0.000 0.859 39 D CB -0.576 40.223 40.800 -0.001 0.000 0.936 39 D HN 0.429 nan 8.370 nan 0.000 0.447 40 I N -1.527 119.043 120.570 0.001 0.000 2.315 40 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 40 I C 2.548 178.676 176.117 0.018 0.000 1.117 40 I CA 0.906 62.212 61.300 0.010 0.000 1.404 40 I CB -0.516 37.488 38.000 0.007 0.000 1.071 40 I HN -0.072 nan 8.210 nan 0.000 0.419 41 L N 1.669 122.894 121.223 0.003 0.000 2.083 41 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 41 L C 2.843 179.716 176.870 0.006 0.000 1.083 41 L CA 1.611 56.452 54.840 0.000 0.000 0.752 41 L CB -0.972 41.069 42.059 -0.030 0.000 0.899 41 L HN 0.437 nan 8.230 nan 0.000 0.433 42 G N -0.455 108.346 108.800 0.001 0.000 2.422 42 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 42 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 42 G C 1.401 176.313 174.900 0.021 0.000 1.146 42 G CA 0.619 45.721 45.100 0.003 0.000 0.769 42 G HN 0.441 nan 8.290 nan 0.000 0.547 43 E N -0.344 119.873 120.200 0.028 0.000 2.170 43 E HA 0.113 4.463 4.350 -0.000 0.000 0.191 43 E C 2.302 178.942 176.600 0.067 0.000 0.981 43 E CA 0.091 56.514 56.400 0.038 0.000 0.830 43 E CB -0.010 29.707 29.700 0.028 0.000 0.775 43 E HN 0.469 nan 8.360 nan 0.000 0.470 44 I N 1.487 122.112 120.570 0.092 0.000 2.493 44 I HA -0.208 3.962 4.170 -0.000 0.000 0.254 44 I C 2.187 178.482 176.117 0.296 0.000 1.160 44 I CA 1.560 62.963 61.300 0.172 0.000 1.445 44 I CB 0.053 38.177 38.000 0.207 0.000 1.086 44 I HN 0.201 nan 8.210 nan 0.000 0.433 45 T N -3.402 111.255 114.554 0.172 0.000 3.111 45 T HA 0.364 4.714 4.350 -0.000 0.000 0.236 45 T C 1.449 176.195 174.700 0.078 0.000 0.984 45 T CA 0.634 62.804 62.100 0.116 0.000 1.195 45 T CB 0.573 69.386 68.868 -0.090 0.000 0.929 45 T HN 0.366 nan 8.240 nan 0.000 0.431 46 G N 1.417 110.240 108.800 0.038 0.000 2.227 46 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.168 46 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.168 46 G C -0.202 174.701 174.900 0.006 0.000 1.006 46 G CA 0.048 45.164 45.100 0.027 0.000 0.684 46 G HN 1.024 nan 8.290 nan 0.000 0.489 47 Q N -0.240 119.555 119.800 -0.009 0.000 2.418 47 Q HA 0.745 5.085 4.340 -0.000 0.000 0.282 47 Q C 0.055 176.041 176.000 -0.022 0.000 1.044 47 Q CA -1.284 54.509 55.803 -0.016 0.000 0.813 47 Q CB 1.064 29.788 28.738 -0.023 0.000 1.428 47 Q HN 0.182 nan 8.270 nan 0.000 0.402 48 M N 2.102 121.691 119.600 -0.018 0.000 2.219 48 M HA 0.059 4.539 4.480 -0.000 0.000 0.340 48 M C -2.033 174.251 176.300 -0.027 0.000 1.135 48 M CA -0.340 54.949 55.300 -0.019 0.000 0.976 48 M CB -0.362 32.229 32.600 -0.016 0.000 1.713 48 M HN 0.517 nan 8.290 nan 0.000 0.457 49 P HA 0.465 nan 4.420 nan 0.000 0.280 49 P C -1.200 176.086 177.300 -0.023 0.000 1.272 49 P CA -0.652 62.430 63.100 -0.030 0.000 0.819 49 P CB 1.018 32.702 31.700 -0.028 0.000 1.122 50 V N 1.871 121.772 119.914 -0.021 0.000 2.604 50 V HA 0.334 4.454 4.120 -0.000 0.000 0.305 50 V C 0.346 176.435 176.094 -0.008 0.000 1.043 50 V CA -0.901 61.389 62.300 -0.016 0.000 0.888 50 V CB 1.701 33.511 31.823 -0.020 0.000 0.995 50 V HN 0.474 nan 8.190 nan 0.000 0.429 51 R N 2.284 122.778 120.500 -0.009 0.000 2.817 51 R HA 0.194 4.534 4.340 -0.000 0.000 0.264 51 R C -0.113 176.187 176.300 0.000 0.000 1.009 51 R CA 0.180 56.278 56.100 -0.005 0.000 1.133 51 R CB 0.011 30.307 30.300 -0.008 0.000 1.013 51 R HN 0.667 nan 8.270 nan 0.000 0.453 52 T N 3.362 117.920 114.554 0.006 0.000 3.064 52 T HA 0.223 4.573 4.350 -0.000 0.000 0.367 52 T C 0.005 174.705 174.700 0.001 0.000 1.202 52 T CA -0.624 61.482 62.100 0.010 0.000 1.133 52 T CB 0.763 69.662 68.868 0.051 0.000 1.074 52 T HN 0.220 nan 8.240 nan 0.000 0.519 53 K N 1.646 122.042 120.400 -0.007 0.000 2.230 53 K HA 0.676 4.996 4.320 -0.000 0.000 0.253 53 K C 0.192 176.787 176.600 -0.008 0.000 1.008 53 K CA -0.483 55.799 56.287 -0.008 0.000 0.910 53 K CB 0.622 33.116 32.500 -0.009 0.000 0.994 53 K HN 0.565 nan 8.250 nan 0.000 0.495 54 A N 1.683 124.500 122.820 -0.006 0.000 2.384 54 A HA 0.489 4.809 4.320 -0.000 0.000 0.312 54 A C -1.014 176.569 177.584 -0.002 0.000 1.113 54 A CA -0.811 51.223 52.037 -0.004 0.000 0.779 54 A CB 1.056 20.056 19.000 -0.000 0.000 1.307 54 A HN 0.617 nan 8.150 nan 0.000 0.436 55 K N 0.868 121.266 120.400 -0.003 0.000 2.203 55 K HA 0.717 5.037 4.320 -0.000 0.000 0.251 55 K C -0.931 175.672 176.600 0.005 0.000 0.944 55 K CA -0.655 55.632 56.287 -0.000 0.000 0.829 55 K CB 1.550 34.047 32.500 -0.005 0.000 1.125 55 K HN 0.788 nan 8.250 nan 0.000 0.430 56 R N -0.162 120.342 120.500 0.008 0.000 0.959 56 R HA -0.111 4.229 4.340 -0.000 0.000 0.432 56 R C -1.073 175.240 176.300 0.020 0.000 1.366 56 R CA 0.231 56.338 56.100 0.012 0.000 1.194 56 R CB -0.968 29.338 30.300 0.011 0.000 3.435 56 R HN 0.663 nan 8.270 nan 0.000 0.516 57 T N 2.574 117.142 114.554 0.025 0.000 2.806 57 T HA 0.582 4.932 4.350 -0.000 0.000 0.290 57 T C -0.183 174.539 174.700 0.038 0.000 0.966 57 T CA -0.500 61.622 62.100 0.037 0.000 1.060 57 T CB 1.286 70.176 68.868 0.037 0.000 0.927 57 T HN 0.288 nan 8.240 nan 0.000 0.485 58 V N 1.841 121.786 119.914 0.052 0.000 3.159 58 V HA 0.521 4.641 4.120 -0.000 0.000 0.308 58 V C 1.467 177.600 176.094 0.064 0.000 1.190 58 V CA -0.789 61.540 62.300 0.048 0.000 1.037 58 V CB 2.042 33.889 31.823 0.040 0.000 1.060 58 V HN 0.901 nan 8.190 nan 0.000 0.437 59 G N 0.701 109.527 108.800 0.043 0.000 2.475 59 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 59 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 59 G C 0.634 175.574 174.900 0.066 0.000 1.125 59 G CA 1.035 46.156 45.100 0.035 0.000 0.755 59 G HN 0.941 nan 8.290 nan 0.000 0.565 60 E N -0.032 120.219 120.200 0.085 0.000 3.187 60 E HA 0.134 4.484 4.350 -0.000 0.000 0.297 60 E C 0.274 177.005 176.600 0.218 0.000 1.515 60 E CA -0.760 55.711 56.400 0.119 0.000 1.641 60 E CB -1.215 28.538 29.700 0.087 0.000 1.314 60 E HN 0.438 nan 8.360 nan 0.000 0.462 61 F N 1.175 121.139 119.950 0.023 0.000 3.054 61 F HA -0.286 4.241 4.527 -0.000 0.000 0.264 61 F C -0.219 175.598 175.800 0.029 0.000 0.956 61 F CA 0.315 58.329 58.000 0.023 0.000 0.882 61 F CB -0.267 38.747 39.000 0.024 0.000 0.841 61 F HN 0.300 nan 8.300 nan 0.000 0.720 62 D N 1.574 122.114 120.400 0.233 0.000 2.483 62 D HA 0.259 4.899 4.640 -0.000 0.000 0.281 62 D C 0.854 177.217 176.300 0.105 0.000 1.174 62 D CA -0.257 53.812 54.000 0.115 0.000 0.938 62 D CB -0.157 40.689 40.800 0.077 0.000 1.002 62 D HN 0.434 nan 8.370 nan 0.000 0.501 63 I N -0.954 119.690 120.570 0.124 0.000 3.708 63 I HA 0.353 4.523 4.170 -0.000 0.000 0.302 63 I C 1.091 177.242 176.117 0.057 0.000 1.255 63 I CA -0.543 60.816 61.300 0.097 0.000 1.362 63 I CB 0.052 38.132 38.000 0.133 0.000 1.100 63 I HN -0.063 nan 8.210 nan 0.000 0.434 64 R N 2.962 123.485 120.500 0.040 0.000 2.484 64 R HA -0.059 4.281 4.340 -0.000 0.000 0.293 64 R C 1.154 177.462 176.300 0.012 0.000 1.023 64 R CA 0.380 56.489 56.100 0.016 0.000 1.037 64 R CB 0.664 30.958 30.300 -0.009 0.000 0.951 64 R HN 0.469 nan 8.270 nan 0.000 0.418 65 E N 3.265 123.471 120.200 0.011 0.000 2.004 65 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 65 E C 0.281 176.881 176.600 0.001 0.000 0.985 65 E CA 1.002 57.407 56.400 0.007 0.000 0.832 65 E CB -0.250 29.453 29.700 0.006 0.000 0.787 65 E HN 0.764 nan 8.360 nan 0.000 0.466 66 G N 1.438 110.238 108.800 -0.001 0.000 2.356 66 G HA2 0.292 4.252 3.960 -0.000 0.000 0.273 66 G HA3 0.292 4.252 3.960 -0.000 0.000 0.273 66 G C -1.216 173.680 174.900 -0.007 0.000 1.213 66 G CA 0.202 45.299 45.100 -0.004 0.000 0.955 66 G HN 0.461 nan 8.290 nan 0.000 0.454 67 D N 1.603 121.999 120.400 -0.007 0.000 2.795 67 D HA 0.217 4.857 4.640 -0.000 0.000 0.206 67 D C -3.288 173.007 176.300 -0.008 0.000 1.278 67 D CA -1.717 52.277 54.000 -0.010 0.000 0.839 67 D CB 1.023 41.816 40.800 -0.012 0.000 1.700 67 D HN 0.081 nan 8.370 nan 0.000 0.549 68 P HA 0.293 nan 4.420 nan 0.000 0.266 68 P C 0.156 177.451 177.300 -0.008 0.000 1.215 68 P CA -0.013 63.084 63.100 -0.006 0.000 0.763 68 P CB 0.494 32.192 31.700 -0.004 0.000 0.806 69 I N 2.573 123.133 120.570 -0.017 0.000 3.578 69 I HA 0.400 4.570 4.170 -0.000 0.000 0.321 69 I C 0.590 176.677 176.117 -0.050 0.000 1.510 69 I CA -0.143 61.132 61.300 -0.043 0.000 1.002 69 I CB 0.632 38.614 38.000 -0.031 0.000 1.427 69 I HN 0.531 nan 8.210 nan 0.000 0.575 70 G N 1.359 110.137 108.800 -0.036 0.000 2.359 70 G HA2 0.528 4.488 3.960 -0.000 0.000 0.314 70 G HA3 0.528 4.488 3.960 -0.000 0.000 0.314 70 G C -1.909 172.993 174.900 0.003 0.000 1.364 70 G CA -0.064 45.013 45.100 -0.040 0.000 0.978 70 G HN 0.306 nan 8.290 nan 0.000 0.615 71 A N -0.296 122.521 122.820 -0.004 0.000 2.530 71 A HA 1.054 5.374 4.320 -0.000 0.000 0.288 71 A C -0.334 177.289 177.584 0.064 0.000 1.172 71 A CA 0.227 52.275 52.037 0.018 0.000 0.733 71 A CB 2.104 21.092 19.000 -0.020 0.000 1.320 71 A HN 1.845 nan 8.150 nan 0.000 0.419 72 K N -1.061 119.362 120.400 0.038 0.000 2.522 72 K HA 0.810 5.130 4.320 -0.000 0.000 0.275 72 K C -1.923 174.656 176.600 -0.034 0.000 1.006 72 K CA -0.805 55.504 56.287 0.037 0.000 0.890 72 K CB 2.050 34.570 32.500 0.033 0.000 1.475 72 K HN 0.637 nan 8.250 nan 0.000 0.441 73 V N 1.013 120.882 119.914 -0.075 0.000 2.655 73 V HA 0.326 4.446 4.120 -0.000 0.000 0.301 73 V C -0.966 175.043 176.094 -0.141 0.000 1.082 73 V CA -0.705 61.530 62.300 -0.108 0.000 0.899 73 V CB 1.800 33.541 31.823 -0.137 0.000 1.014 73 V HN 0.963 nan 8.190 nan 0.000 0.429 74 T N 3.571 118.058 114.554 -0.111 0.000 2.743 74 T HA 0.797 5.147 4.350 -0.000 0.000 0.292 74 T C -0.606 174.028 174.700 -0.109 0.000 0.972 74 T CA -0.456 61.577 62.100 -0.111 0.000 0.967 74 T CB 0.689 69.511 68.868 -0.076 0.000 0.926 74 T HN 0.378 nan 8.240 nan 0.000 0.459 75 L N 3.542 124.684 121.223 -0.136 0.000 2.317 75 L HA 0.679 5.019 4.340 -0.000 0.000 0.281 75 L C 0.595 177.427 176.870 -0.062 0.000 1.024 75 L CA -1.024 53.751 54.840 -0.108 0.000 0.810 75 L CB 1.659 43.620 42.059 -0.164 0.000 1.240 75 L HN 0.555 nan 8.230 nan 0.000 0.427 76 R N 1.810 122.291 120.500 -0.032 0.000 2.744 76 R HA 0.457 4.797 4.340 -0.000 0.000 0.279 76 R C -0.963 175.340 176.300 0.006 0.000 0.977 76 R CA -0.801 55.292 56.100 -0.011 0.000 0.906 76 R CB 2.029 32.324 30.300 -0.009 0.000 1.197 76 R HN 0.723 nan 8.270 nan 0.000 0.463 77 D N 0.900 121.311 120.400 0.018 0.000 3.775 77 D HA -0.242 4.398 4.640 -0.000 0.000 0.161 77 D C 0.829 177.150 176.300 0.036 0.000 1.031 77 D CA 1.527 55.543 54.000 0.027 0.000 1.081 77 D CB -0.263 40.549 40.800 0.020 0.000 0.557 77 D HN 0.726 nan 8.370 nan 0.000 0.607 78 E N 0.090 120.309 120.200 0.032 0.000 2.085 78 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 78 E C 2.161 178.788 176.600 0.045 0.000 0.994 78 E CA 1.277 57.698 56.400 0.035 0.000 0.801 78 E CB -0.154 29.562 29.700 0.026 0.000 0.743 78 E HN 0.344 nan 8.360 nan 0.000 0.453 79 M N 0.302 119.924 119.600 0.037 0.000 2.260 79 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 79 M C 2.292 178.633 176.300 0.067 0.000 1.066 79 M CA 1.269 56.594 55.300 0.042 0.000 1.082 79 M CB -0.851 31.756 32.600 0.011 0.000 1.388 79 M HN 0.148 nan 8.290 nan 0.000 0.419 80 A N -0.303 122.552 122.820 0.059 0.000 1.903 80 A HA -0.065 4.255 4.320 -0.000 0.000 0.213 80 A C 2.065 179.743 177.584 0.156 0.000 1.185 80 A CA 0.848 52.935 52.037 0.085 0.000 0.628 80 A CB -0.299 18.729 19.000 0.047 0.000 0.830 80 A HN 0.502 nan 8.150 nan 0.000 0.446 81 E N 0.248 120.512 120.200 0.107 0.000 2.015 81 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 81 E C 1.744 178.388 176.600 0.073 0.000 0.991 81 E CA 1.196 57.645 56.400 0.080 0.000 0.802 81 E CB -0.305 29.417 29.700 0.037 0.000 0.759 81 E HN 0.648 nan 8.360 nan 0.000 0.447 82 E N -0.079 120.160 120.200 0.066 0.000 2.339 82 E HA -0.217 4.133 4.350 -0.000 0.000 0.201 82 E C 1.614 178.268 176.600 0.090 0.000 1.015 82 E CA 0.782 57.213 56.400 0.052 0.000 0.841 82 E CB -0.133 29.599 29.700 0.053 0.000 0.754 82 E HN 0.226 nan 8.360 nan 0.000 0.508 83 F N 0.298 120.250 119.950 0.005 0.000 2.274 83 F HA 0.074 4.601 4.527 -0.000 0.000 0.288 83 F C 1.833 177.657 175.800 0.041 0.000 1.069 83 F CA 0.452 58.462 58.000 0.018 0.000 1.343 83 F CB -0.002 39.007 39.000 0.016 0.000 1.089 83 F HN -0.149 nan 8.300 nan 0.000 0.517 84 L N 0.479 121.823 121.223 0.202 0.000 2.265 84 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 84 L C 1.751 178.604 176.870 -0.028 0.000 1.117 84 L CA 1.027 55.944 54.840 0.127 0.000 0.782 84 L CB -0.671 41.517 42.059 0.216 0.000 0.914 84 L HN 0.280 nan 8.230 nan 0.000 0.441 85 Q N -0.615 119.143 119.800 -0.071 0.000 2.547 85 Q HA -0.082 4.258 4.340 -0.000 0.000 0.217 85 Q C 1.167 177.096 176.000 -0.117 0.000 0.978 85 Q CA 1.257 56.987 55.803 -0.121 0.000 0.962 85 Q CB -0.007 28.651 28.738 -0.133 0.000 0.990 85 Q HN 0.645 nan 8.270 nan 0.000 0.538 86 T N -6.618 107.842 114.554 -0.157 0.000 3.200 86 T HA 0.253 4.603 4.350 -0.000 0.000 0.259 86 T C 1.614 176.205 174.700 -0.182 0.000 0.855 86 T CA 0.236 62.237 62.100 -0.164 0.000 0.865 86 T CB -0.237 68.512 68.868 -0.198 0.000 1.270 86 T HN 0.117 nan 8.240 nan 0.000 0.563 87 A N 2.372 125.039 122.820 -0.256 0.000 1.832 87 A HA 0.289 4.609 4.320 -0.000 0.000 0.214 87 A C 2.201 179.823 177.584 0.065 0.000 1.200 87 A CA 1.367 53.357 52.037 -0.078 0.000 0.610 87 A CB -1.103 17.896 19.000 -0.003 0.000 0.842 87 A HN 0.419 nan 8.150 nan 0.000 0.444 88 L N -0.322 120.897 121.223 -0.006 0.000 1.997 88 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 88 L C -0.345 176.426 176.870 -0.164 0.000 1.074 88 L CA 2.097 56.821 54.840 -0.193 0.000 0.763 88 L CB -1.850 40.163 42.059 -0.077 0.000 0.890 88 L HN 0.239 nan 8.230 nan 0.000 0.434 89 P HA -0.187 nan 4.420 nan 0.000 0.218 89 P C 1.497 178.768 177.300 -0.049 0.000 1.146 89 P CA 1.387 64.454 63.100 -0.056 0.000 0.820 89 P CB -0.009 31.668 31.700 -0.037 0.000 0.778 90 L N -2.777 118.424 121.223 -0.035 0.000 2.612 90 L HA 0.243 4.583 4.340 -0.000 0.000 0.230 90 L C 0.944 177.827 176.870 0.021 0.000 1.140 90 L CA -0.415 54.429 54.840 0.008 0.000 0.896 90 L CB -0.465 41.620 42.059 0.043 0.000 1.065 90 L HN -0.078 nan 8.230 nan 0.000 0.447 91 A N -0.217 122.556 122.820 -0.079 0.000 2.423 91 A HA 0.615 4.935 4.320 -0.000 0.000 0.304 91 A C 0.148 177.666 177.584 -0.110 0.000 1.104 91 A CA -0.498 51.472 52.037 -0.111 0.000 0.757 91 A CB 1.516 20.242 19.000 -0.456 0.000 1.313 91 A HN 0.212 nan 8.150 nan 0.000 0.423 92 E N 0.746 120.913 120.200 -0.054 0.000 2.419 92 E HA 0.240 4.590 4.350 -0.000 0.000 0.197 92 E C 0.018 176.603 176.600 -0.026 0.000 0.920 92 E CA -0.456 55.922 56.400 -0.038 0.000 1.085 92 E CB -0.337 29.359 29.700 -0.007 0.000 1.084 92 E HN 0.592 nan 8.360 nan 0.000 0.490 93 L N 1.401 122.632 121.223 0.013 0.000 2.594 93 L HA -0.088 4.252 4.340 -0.000 0.000 0.323 93 L C 0.205 177.116 176.870 0.069 0.000 1.306 93 L CA 0.669 55.541 54.840 0.052 0.000 0.841 93 L CB -0.161 41.955 42.059 0.094 0.000 1.055 93 L HN 0.377 nan 8.230 nan 0.000 0.565 94 A N -0.138 122.765 122.820 0.138 0.000 2.452 94 A HA 0.565 4.885 4.320 -0.000 0.000 0.294 94 A C -0.348 177.381 177.584 0.243 0.000 1.010 94 A CA -0.224 51.972 52.037 0.264 0.000 0.613 94 A CB 0.301 19.357 19.000 0.094 0.000 1.363 94 A HN 1.098 nan 8.150 nan 0.000 0.463 95 T N -1.581 113.114 114.554 0.234 0.000 0.541 95 T HA 0.243 4.593 4.350 -0.000 0.000 0.774 95 T C 1.368 176.197 174.700 0.215 0.000 0.992 95 T CA 1.775 63.951 62.100 0.126 0.000 4.077 95 T CB -1.903 66.973 68.868 0.014 0.000 2.303 95 T HN 3.047 nan 8.240 nan 0.000 0.398 96 S N 0.012 115.813 115.700 0.169 0.000 1.980 96 S HA -0.497 3.973 4.470 -0.000 0.000 0.219 96 S C 1.247 175.959 174.600 0.186 0.000 1.055 96 S CA 2.305 60.593 58.200 0.146 0.000 1.668 96 S CB -1.827 61.433 63.200 0.099 0.000 2.236 96 S HN 1.742 nan 8.310 nan 0.000 0.569 97 Q N 0.538 120.477 119.800 0.232 0.000 2.329 97 Q HA 0.403 4.742 4.340 -0.000 0.000 0.208 97 Q C -0.608 175.480 176.000 0.148 0.000 0.934 97 Q CA -0.154 55.754 55.803 0.176 0.000 0.951 97 Q CB -0.092 28.739 28.738 0.154 0.000 1.017 97 Q HN 0.671 nan 8.270 nan 0.000 0.490 98 F N -0.165 119.856 119.950 0.119 0.000 2.507 98 F HA 0.284 4.811 4.527 -0.000 0.000 0.327 98 F C 0.472 176.341 175.800 0.115 0.000 1.068 98 F CA -1.074 57.014 58.000 0.148 0.000 0.965 98 F CB 1.391 40.445 39.000 0.090 0.000 1.192 98 F HN -0.036 nan 8.300 nan 0.000 0.476 99 D N 0.563 121.121 120.400 0.264 0.000 2.363 99 D HA 0.073 4.713 4.640 -0.000 0.000 0.240 99 D C 0.184 176.586 176.300 0.170 0.000 1.236 99 D CA 0.390 54.491 54.000 0.168 0.000 0.927 99 D CB 0.720 41.597 40.800 0.128 0.000 1.150 99 D HN 0.485 nan 8.370 nan 0.000 0.458 100 D N -1.081 119.386 120.400 0.112 0.000 2.349 100 D HA 0.038 4.678 4.640 -0.000 0.000 0.215 100 D C 0.574 176.924 176.300 0.083 0.000 1.016 100 D CA 0.585 54.640 54.000 0.091 0.000 0.870 100 D CB 0.351 41.191 40.800 0.067 0.000 0.917 100 D HN 0.202 nan 8.370 nan 0.000 0.524 101 T N -0.990 113.618 114.554 0.089 0.000 3.092 101 T HA 0.386 4.736 4.350 -0.000 0.000 0.258 101 T C 1.297 176.049 174.700 0.086 0.000 1.031 101 T CA 0.127 62.270 62.100 0.072 0.000 0.925 101 T CB 0.806 69.707 68.868 0.055 0.000 1.036 101 T HN 0.210 nan 8.240 nan 0.000 0.544 102 G N 2.142 111.033 108.800 0.151 0.000 2.165 102 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 102 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 102 G C -0.305 174.774 174.900 0.298 0.000 1.035 102 G CA -0.474 44.760 45.100 0.224 0.000 0.744 102 G HN 0.573 nan 8.290 nan 0.000 0.501 103 N N -0.947 117.912 118.700 0.266 0.000 2.531 103 N HA 0.904 5.644 4.740 -0.000 0.000 0.290 103 N C -0.550 175.068 175.510 0.181 0.000 1.257 103 N CA -0.606 52.562 53.050 0.197 0.000 0.863 103 N CB 1.474 39.986 38.487 0.041 0.000 1.320 103 N HN 0.643 nan 8.380 nan 0.000 0.538 104 F N -2.283 117.537 119.950 -0.217 0.000 2.690 104 F HA 0.542 5.069 4.527 -0.000 0.000 0.311 104 F C -1.378 174.325 175.800 -0.162 0.000 1.111 104 F CA -0.915 56.834 58.000 -0.417 0.000 1.003 104 F CB 1.266 39.531 39.000 -1.224 0.000 1.283 104 F HN 0.296 nan 8.300 nan 0.000 0.442 105 S N 3.055 118.656 115.700 -0.165 0.000 2.521 105 S HA 0.883 5.353 4.470 -0.000 0.000 0.295 105 S C -1.230 173.402 174.600 0.053 0.000 1.098 105 S CA -0.531 57.556 58.200 -0.188 0.000 0.999 105 S CB 0.973 64.078 63.200 -0.159 0.000 1.034 105 S HN 0.956 nan 8.310 nan 0.000 0.483 106 F N 1.602 121.519 119.950 -0.054 0.000 2.650 106 F HA 0.981 5.508 4.527 -0.000 0.000 0.320 106 F C 0.202 176.019 175.800 0.027 0.000 1.091 106 F CA -0.194 57.825 58.000 0.030 0.000 0.962 106 F CB 0.866 39.930 39.000 0.107 0.000 1.363 106 F HN 1.025 nan 8.300 nan 0.000 0.482 129 D N 4.080 124.421 120.400 -0.098 0.000 2.193 129 D HA 0.606 5.246 4.640 -0.000 0.000 0.249 129 D C -0.772 175.403 176.300 -0.208 0.000 1.034 129 D CA -0.204 53.722 54.000 -0.123 0.000 0.902 129 D CB 3.040 43.832 40.800 -0.012 0.000 1.182 129 D HN 0.237 nan 8.370 nan 0.000 0.436 130 V N 1.861 121.521 119.914 -0.424 0.000 2.488 130 V HA 0.232 4.352 4.120 -0.000 0.000 0.293 130 V C -0.297 175.426 176.094 -0.618 0.000 1.027 130 V CA -0.583 61.403 62.300 -0.524 0.000 0.862 130 V CB 1.849 33.266 31.823 -0.677 0.000 1.008 130 V HN 0.570 nan 8.190 nan 0.000 0.428 131 T N 3.324 117.640 114.554 -0.397 0.000 2.859 131 T HA 0.731 5.081 4.350 -0.000 0.000 0.281 131 T C -0.404 174.074 174.700 -0.370 0.000 1.005 131 T CA -0.710 61.155 62.100 -0.391 0.000 1.025 131 T CB 2.177 70.885 68.868 -0.267 0.000 0.977 131 T HN 0.271 nan 8.240 nan 0.000 0.458 132 V N 2.908 122.518 119.914 -0.507 0.000 2.407 132 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 132 V C 0.012 175.985 176.094 -0.202 0.000 1.018 132 V CA -0.959 61.131 62.300 -0.349 0.000 0.842 132 V CB 1.232 32.787 31.823 -0.446 0.000 0.996 132 V HN 0.937 nan 8.190 nan 0.000 0.426 133 N N 4.991 123.623 118.700 -0.114 0.000 2.419 133 N HA 0.608 5.348 4.740 -0.000 0.000 0.264 133 N C -1.180 174.291 175.510 -0.065 0.000 1.031 133 N CA -0.527 52.469 53.050 -0.090 0.000 0.951 133 N CB 0.867 39.286 38.487 -0.112 0.000 1.101 133 N HN 0.575 nan 8.380 nan 0.000 0.488 134 L N 3.350 124.549 121.223 -0.040 0.000 2.346 134 L HA 0.755 5.095 4.340 -0.000 0.000 0.274 134 L C -0.373 176.393 176.870 -0.173 0.000 1.007 134 L CA -0.801 54.004 54.840 -0.059 0.000 0.818 134 L CB 1.850 43.955 42.059 0.077 0.000 1.284 134 L HN 0.283 nan 8.230 nan 0.000 0.424 135 V N 2.041 121.808 119.914 -0.244 0.000 3.301 135 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 135 V C -1.494 174.459 176.094 -0.235 0.000 1.549 135 V CA -0.768 61.364 62.300 -0.280 0.000 1.061 135 V CB 2.920 34.425 31.823 -0.529 0.000 1.154 135 V HN 0.874 nan 8.190 nan 0.000 0.466 136 R N 2.402 122.792 120.500 -0.183 0.000 2.598 136 R HA 0.563 4.903 4.340 -0.000 0.000 0.279 136 R C -2.151 174.154 176.300 0.008 0.000 0.984 136 R CA -1.480 54.532 56.100 -0.146 0.000 0.999 136 R CB 0.467 30.605 30.300 -0.271 0.000 1.114 136 R HN 0.433 nan 8.270 nan 0.000 0.493 137 P HA -0.289 nan 4.420 nan 0.000 0.233 137 P C 0.850 178.229 177.300 0.131 0.000 1.146 137 P CA 2.332 65.473 63.100 0.068 0.000 0.931 137 P CB -0.089 31.638 31.700 0.045 0.000 0.777 138 G N -3.229 105.707 108.800 0.227 0.000 3.496 138 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.273 138 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.273 138 G C 0.713 175.728 174.900 0.192 0.000 1.279 138 G CA -0.270 44.931 45.100 0.168 0.000 1.041 138 G HN 0.194 nan 8.290 nan 0.000 0.539 139 Y N 1.023 121.361 120.300 0.063 0.000 2.263 139 Y HA -0.063 4.487 4.550 -0.000 0.000 0.292 139 Y C 2.690 178.603 175.900 0.022 0.000 1.130 139 Y CA 1.207 59.333 58.100 0.044 0.000 1.179 139 Y CB 0.017 38.491 38.460 0.022 0.000 0.998 139 Y HN 0.316 nan 8.280 nan 0.000 0.532 140 R N -0.268 120.261 120.500 0.048 0.000 2.185 140 R HA -0.175 4.165 4.340 -0.000 0.000 0.247 140 R C 1.763 178.004 176.300 -0.100 0.000 1.159 140 R CA 1.644 57.725 56.100 -0.032 0.000 0.988 140 R CB -0.565 29.741 30.300 0.010 0.000 0.871 140 R HN 0.308 nan 8.270 nan 0.000 0.458 141 V N 0.618 120.478 119.914 -0.089 0.000 2.568 141 V HA -0.216 3.904 4.120 -0.000 0.000 0.253 141 V C 2.073 178.083 176.094 -0.140 0.000 1.072 141 V CA 1.952 64.197 62.300 -0.093 0.000 1.084 141 V CB -0.366 31.417 31.823 -0.067 0.000 0.676 141 V HN 0.569 nan 8.190 nan 0.000 0.469 142 A N -1.852 120.816 122.820 -0.254 0.000 2.348 142 A HA 0.183 4.503 4.320 -0.000 0.000 0.224 142 A C 1.833 179.247 177.584 -0.283 0.000 1.227 142 A CA 0.081 51.949 52.037 -0.283 0.000 0.885 142 A CB 0.101 18.868 19.000 -0.388 0.000 0.933 142 A HN 0.316 nan 8.150 nan 0.000 0.506 143 K N 0.261 120.509 120.400 -0.253 0.000 2.412 143 K HA 0.117 4.437 4.320 -0.000 0.000 0.202 143 K C 0.645 177.194 176.600 -0.086 0.000 1.102 143 K CA 0.072 56.263 56.287 -0.160 0.000 1.027 143 K CB 0.491 32.910 32.500 -0.135 0.000 0.931 143 K HN 0.753 nan 8.250 nan 0.000 0.557 144 R N 0.597 121.049 120.500 -0.079 0.000 2.580 144 R HA 0.234 4.574 4.340 -0.000 0.000 0.267 144 R C 0.089 176.362 176.300 -0.045 0.000 1.125 144 R CA -0.384 55.686 56.100 -0.050 0.000 1.188 144 R CB 0.411 30.685 30.300 -0.043 0.000 1.155 144 R HN -0.307 nan 8.270 nan 0.000 0.586 145 D N 0.235 120.616 120.400 -0.033 0.000 2.146 145 D HA -0.026 4.614 4.640 -0.000 0.000 0.209 145 D C -0.164 176.119 176.300 -0.028 0.000 0.973 145 D CA 1.270 55.253 54.000 -0.029 0.000 0.860 145 D CB 0.027 40.814 40.800 -0.022 0.000 1.015 145 D HN 0.392 nan 8.370 nan 0.000 0.465 146 K N 0.740 121.125 120.400 -0.025 0.000 2.298 146 K HA 0.468 4.788 4.320 -0.000 0.000 0.280 146 K C 0.518 177.101 176.600 -0.027 0.000 1.032 146 K CA 0.176 56.449 56.287 -0.024 0.000 0.958 146 K CB 1.034 33.522 32.500 -0.020 0.000 0.978 146 K HN 0.054 nan 8.250 nan 0.000 0.472 147 A N 1.530 124.335 122.820 -0.025 0.000 2.744 147 A HA -0.232 4.088 4.320 -0.000 0.000 0.300 147 A C 0.635 178.198 177.584 -0.035 0.000 1.512 147 A CA 1.048 53.069 52.037 -0.027 0.000 0.851 147 A CB -2.480 16.505 19.000 -0.024 0.000 0.987 147 A HN 0.868 nan 8.150 nan 0.000 0.507 148 S N -1.461 114.215 115.700 -0.040 0.000 2.572 148 S HA 0.546 5.016 4.470 -0.000 0.000 0.267 148 S C 0.161 174.729 174.600 -0.052 0.000 1.361 148 S CA 0.699 58.866 58.200 -0.054 0.000 1.009 148 S CB 1.037 64.201 63.200 -0.060 0.000 0.888 148 S HN 1.221 nan 8.310 nan 0.000 0.553 149 R N -0.496 119.965 120.500 -0.065 0.000 2.664 149 R HA 0.452 4.792 4.340 -0.000 0.000 0.266 149 R C -1.223 175.040 176.300 -0.062 0.000 1.046 149 R CA -0.230 55.838 56.100 -0.053 0.000 0.885 149 R CB 1.909 32.184 30.300 -0.043 0.000 1.254 149 R HN 0.786 nan 8.270 nan 0.000 0.465 150 S N 2.899 118.575 115.700 -0.039 0.000 2.545 150 S HA 0.354 4.824 4.470 -0.000 0.000 0.275 150 S C 0.249 174.847 174.600 -0.004 0.000 1.299 150 S CA -0.646 57.537 58.200 -0.028 0.000 1.048 150 S CB 0.322 63.517 63.200 -0.008 0.000 0.938 150 S HN 0.370 nan 8.310 nan 0.000 0.496 151 I N 6.226 126.808 120.570 0.021 0.000 2.618 151 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 151 I C -1.863 174.310 176.117 0.092 0.000 1.146 151 I CA -2.179 59.172 61.300 0.086 0.000 1.425 151 I CB -0.333 37.775 38.000 0.180 0.000 1.383 151 I HN 0.457 nan 8.210 nan 0.000 0.562 152 P HA 0.046 nan 4.420 nan 0.000 0.266 152 P C 1.149 178.512 177.300 0.105 0.000 1.195 152 P CA 0.024 63.172 63.100 0.082 0.000 0.768 152 P CB 0.427 32.169 31.700 0.070 0.000 0.838 153 T N 0.457 115.056 114.554 0.075 0.000 2.737 153 T HA -0.246 4.104 4.350 -0.000 0.000 0.269 153 T C 1.298 176.044 174.700 0.076 0.000 1.040 153 T CA 1.431 63.572 62.100 0.069 0.000 1.142 153 T CB -0.574 68.324 68.868 0.050 0.000 0.861 153 T HN 0.233 nan 8.240 nan 0.000 0.456 154 K N 0.656 121.106 120.400 0.085 0.000 2.057 154 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 154 K C 2.187 178.859 176.600 0.119 0.000 1.049 154 K CA 1.506 57.846 56.287 0.089 0.000 0.931 154 K CB -0.751 31.802 32.500 0.090 0.000 0.714 154 K HN 0.553 nan 8.250 nan 0.000 0.440 155 H N 0.577 119.672 119.070 0.043 0.000 2.547 155 H HA 0.165 4.721 4.556 -0.000 0.000 0.266 155 H C -0.041 175.319 175.328 0.054 0.000 0.988 155 H CA 0.006 56.084 56.048 0.049 0.000 1.147 155 H CB 0.258 30.049 29.762 0.049 0.000 1.365 155 H HN -0.080 nan 8.280 nan 0.000 0.589 156 R N 0.211 120.736 120.500 0.042 0.000 2.649 156 R HA 0.151 4.491 4.340 -0.000 0.000 0.270 156 R C -0.589 175.688 176.300 -0.039 0.000 1.105 156 R CA -0.816 55.293 56.100 0.016 0.000 1.193 156 R CB 0.533 30.866 30.300 0.054 0.000 1.120 156 R HN 0.148 nan 8.270 nan 0.000 0.561 157 L N 1.909 123.113 121.223 -0.032 0.000 2.282 157 L HA 0.292 4.632 4.340 -0.000 0.000 0.288 157 L C -0.635 176.243 176.870 0.013 0.000 1.033 157 L CA -0.240 54.581 54.840 -0.032 0.000 0.807 157 L CB 0.980 43.009 42.059 -0.049 0.000 1.209 157 L HN 0.438 nan 8.230 nan 0.000 0.423 158 N N 5.366 124.075 118.700 0.016 0.000 2.463 158 N HA 0.427 5.167 4.740 -0.000 0.000 0.270 158 N C -1.989 173.547 175.510 0.042 0.000 1.205 158 N CA -1.249 51.818 53.050 0.030 0.000 0.974 158 N CB 0.530 39.028 38.487 0.017 0.000 1.197 158 N HN 0.375 nan 8.380 nan 0.000 0.504 159 P HA -0.197 nan 4.420 nan 0.000 0.215 159 P C 0.623 177.880 177.300 -0.071 0.000 1.157 159 P CA 1.673 64.802 63.100 0.048 0.000 0.874 159 P CB 0.130 31.862 31.700 0.053 0.000 0.790 160 A N 0.269 123.050 122.820 -0.066 0.000 1.851 160 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 160 A C 1.982 179.527 177.584 -0.064 0.000 1.195 160 A CA 2.154 54.136 52.037 -0.092 0.000 0.622 160 A CB -1.650 17.317 19.000 -0.054 0.000 0.831 160 A HN 0.128 nan 8.150 nan 0.000 0.444 161 D N 0.073 120.463 120.400 -0.017 0.000 2.357 161 D HA -0.081 4.559 4.640 -0.000 0.000 0.216 161 D C 1.893 178.218 176.300 0.043 0.000 0.973 161 D CA 1.271 55.279 54.000 0.012 0.000 0.912 161 D CB -0.158 40.648 40.800 0.010 0.000 0.900 161 D HN 0.502 nan 8.370 nan 0.000 0.501 162 A N 0.420 123.260 122.820 0.034 0.000 1.871 162 A HA -0.013 4.307 4.320 -0.000 0.000 0.211 162 A C 2.514 180.135 177.584 0.060 0.000 1.207 162 A CA 0.360 52.468 52.037 0.117 0.000 0.620 162 A CB -0.573 18.544 19.000 0.196 0.000 0.860 162 A HN 0.094 nan 8.150 nan 0.000 0.450 163 V N 0.645 120.442 119.914 -0.194 0.000 2.278 163 V HA -0.345 3.775 4.120 -0.000 0.000 0.251 163 V C 3.046 179.063 176.094 -0.128 0.000 1.062 163 V CA 2.226 64.326 62.300 -0.334 0.000 1.038 163 V CB -1.502 30.047 31.823 -0.456 0.000 0.646 163 V HN 0.614 nan 8.190 nan 0.000 0.447 164 A N -0.035 122.751 122.820 -0.057 0.000 1.849 164 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 164 A C 2.110 179.723 177.584 0.049 0.000 1.202 164 A CA 2.358 54.392 52.037 -0.005 0.000 0.629 164 A CB -0.937 18.079 19.000 0.026 0.000 0.834 164 A HN 0.529 nan 8.150 nan 0.000 0.447 165 F N 0.878 120.819 119.950 -0.014 0.000 2.043 165 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 165 F C 2.049 177.868 175.800 0.030 0.000 1.118 165 F CA 2.179 60.190 58.000 0.018 0.000 1.202 165 F CB -0.478 38.543 39.000 0.035 0.000 0.965 165 F HN 0.237 nan 8.300 nan 0.000 0.482 166 I N 0.081 120.579 120.570 -0.120 0.000 2.163 166 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 166 I C 2.505 178.517 176.117 -0.175 0.000 1.081 166 I CA 1.846 63.018 61.300 -0.213 0.000 1.353 166 I CB -0.910 37.092 38.000 0.003 0.000 1.054 166 I HN 0.266 nan 8.210 nan 0.000 0.407 167 E N 0.799 120.926 120.200 -0.122 0.000 2.147 167 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 167 E C 1.765 178.306 176.600 -0.098 0.000 1.005 167 E CA 1.468 57.805 56.400 -0.105 0.000 0.810 167 E CB -0.040 29.596 29.700 -0.105 0.000 0.736 167 E HN 0.287 nan 8.360 nan 0.000 0.460 168 S N -0.255 115.374 115.700 -0.118 0.000 2.942 168 S HA 0.020 4.490 4.470 -0.000 0.000 0.244 168 S C -0.552 173.974 174.600 -0.122 0.000 1.011 168 S CA 0.304 58.441 58.200 -0.106 0.000 1.102 168 S CB -0.174 62.978 63.200 -0.080 0.000 0.812 168 S HN 0.164 nan 8.310 nan 0.000 0.486 169 T N 2.062 116.567 114.554 -0.081 0.000 3.751 169 T HA 0.245 4.595 4.350 -0.000 0.000 0.240 169 T C -1.468 173.415 174.700 0.305 0.000 1.004 169 T CA -0.454 61.689 62.100 0.071 0.000 1.645 169 T CB -0.208 68.557 68.868 -0.171 0.000 0.763 169 T HN 0.294 nan 8.240 nan 0.000 0.625 170 Y N 0.887 121.127 120.300 -0.100 0.000 3.535 170 Y HA -0.151 4.399 4.550 -0.000 0.000 0.220 170 Y C 0.396 176.250 175.900 -0.077 0.000 1.477 170 Y CA 0.586 58.641 58.100 -0.076 0.000 1.658 170 Y CB -2.227 36.196 38.460 -0.063 0.000 1.552 170 Y HN 0.911 nan 8.280 nan 0.000 0.596 171 D N -3.500 116.905 120.400 0.009 0.000 3.242 171 D HA 0.637 5.277 4.640 -0.000 0.000 0.357 171 D C -1.481 174.788 176.300 -0.052 0.000 1.486 171 D CA -0.495 53.490 54.000 -0.024 0.000 0.817 171 D CB 0.822 41.605 40.800 -0.028 0.000 1.424 171 D HN 0.011 nan 8.370 nan 0.000 0.502 172 V N 0.327 120.206 119.914 -0.058 0.000 3.049 172 V HA 0.446 4.566 4.120 -0.000 0.000 0.309 172 V C 0.635 176.684 176.094 -0.074 0.000 1.148 172 V CA -0.437 61.824 62.300 -0.065 0.000 0.990 172 V CB 1.486 33.276 31.823 -0.054 0.000 1.039 172 V HN 0.849 nan 8.190 nan 0.000 0.430 173 E N 2.307 122.456 120.200 -0.087 0.000 4.456 173 E HA 0.052 4.402 4.350 -0.000 0.000 0.581 173 E C 0.475 177.036 176.600 -0.064 0.000 0.549 173 E CA -0.249 56.088 56.400 -0.105 0.000 3.939 173 E CB -0.302 29.318 29.700 -0.133 0.000 2.250 173 E HN 0.272 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.877 119.914 -0.061 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 174 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556