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 1inr_1_A DATA FIRST_RESID 18 DATA SEQUENCE NLPNMLRDLR DAFSRVKTFF XXXXXXXNLL LKESLLEDFK GYLGcQALSE DATA SEQUENCE MIQFYLEEVM PQAENQDPDI KAHVNSLGEN LKTLRLRLRR XXXFLPcENK DATA SEQUENCE SKAVEQVKNA FNKLQEKGIY KAMSEFDIFI NYIEAYMTMK IR 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.536 175.510 0.044 0.000 1.280 18 N CA 0.000 53.078 53.050 0.047 0.000 0.885 18 N CB 0.000 38.506 38.487 0.032 0.000 1.341 19 L N -0.529 120.717 121.223 0.037 0.000 2.141 19 L HA 0.029 4.373 4.340 0.005 0.000 0.209 19 L C -0.688 176.182 176.870 0.001 0.000 1.094 19 L CA 1.303 56.150 54.840 0.011 0.000 0.763 19 L CB -1.235 40.820 42.059 -0.007 0.000 0.908 19 L HN 0.503 nan 8.230 nan 0.000 0.437 20 P HA -0.161 nan 4.420 nan 0.000 0.214 20 P C 1.402 178.708 177.300 0.010 0.000 1.163 20 P CA 2.100 65.205 63.100 0.007 0.000 0.883 20 P CB -0.207 31.500 31.700 0.011 0.000 0.788 21 N N -1.408 117.301 118.700 0.015 0.000 2.512 21 N HA -0.040 4.703 4.740 0.005 0.000 0.183 21 N C 1.674 177.194 175.510 0.017 0.000 1.073 21 N CA 0.976 54.036 53.050 0.017 0.000 0.911 21 N CB -1.152 37.347 38.487 0.019 0.000 0.964 21 N HN 0.145 nan 8.380 nan 0.000 0.447 22 M N -0.372 119.237 119.600 0.014 0.000 2.200 22 M HA 0.167 4.650 4.480 0.005 0.000 0.265 22 M C 1.369 177.667 176.300 -0.002 0.000 1.066 22 M CA 1.126 56.433 55.300 0.010 0.000 1.127 22 M CB 0.086 32.690 32.600 0.007 0.000 1.379 22 M HN 0.377 nan 8.290 nan 0.000 0.420 23 L N -1.654 119.565 121.223 -0.008 0.000 2.585 23 L HA 0.049 4.393 4.340 0.005 0.000 0.226 23 L C 2.168 179.040 176.870 0.004 0.000 1.113 23 L CA -0.109 54.724 54.840 -0.012 0.000 0.876 23 L CB -0.355 41.689 42.059 -0.024 0.000 1.072 23 L HN 0.167 nan 8.230 nan 0.000 0.468 24 R N 1.227 121.735 120.500 0.012 0.000 2.105 24 R HA -0.187 4.156 4.340 0.005 0.000 0.239 24 R C 1.540 177.858 176.300 0.029 0.000 1.135 24 R CA 1.835 57.947 56.100 0.022 0.000 0.967 24 R CB -0.232 30.080 30.300 0.020 0.000 0.861 24 R HN 0.224 nan 8.270 nan 0.000 0.442 25 D N -0.295 120.121 120.400 0.027 0.000 2.144 25 D HA -0.133 4.510 4.640 0.005 0.000 0.200 25 D C 1.646 177.972 176.300 0.044 0.000 0.978 25 D CA 0.896 54.916 54.000 0.034 0.000 0.833 25 D CB -0.189 40.627 40.800 0.028 0.000 0.961 25 D HN 0.154 nan 8.370 nan 0.000 0.470 26 L N 0.682 121.926 121.223 0.034 0.000 2.027 26 L HA -0.063 4.280 4.340 0.005 0.000 0.206 26 L C 2.116 179.032 176.870 0.075 0.000 1.074 26 L CA 1.631 56.493 54.840 0.036 0.000 0.745 26 L CB -0.192 41.864 42.059 -0.004 0.000 0.898 26 L HN -0.137 nan 8.230 nan 0.000 0.433 27 R N -0.490 120.050 120.500 0.067 0.000 2.081 27 R HA -0.155 4.188 4.340 0.005 0.000 0.235 27 R C 1.887 178.259 176.300 0.120 0.000 1.131 27 R CA 1.596 57.760 56.100 0.106 0.000 0.960 27 R CB -0.454 29.886 30.300 0.066 0.000 0.856 27 R HN 0.469 nan 8.270 nan 0.000 0.436 28 D N 0.271 120.718 120.400 0.079 0.000 2.144 28 D HA -0.095 4.549 4.640 0.005 0.000 0.200 28 D C 1.764 178.104 176.300 0.067 0.000 0.978 28 D CA 1.293 55.330 54.000 0.061 0.000 0.833 28 D CB -0.133 40.694 40.800 0.046 0.000 0.961 28 D HN 0.240 nan 8.370 nan 0.000 0.470 29 A N 0.651 123.527 122.820 0.093 0.000 1.898 29 A HA -0.167 4.157 4.320 0.005 0.000 0.216 29 A C 2.026 179.684 177.584 0.123 0.000 1.181 29 A CA 0.815 52.918 52.037 0.111 0.000 0.620 29 A CB -0.879 18.189 19.000 0.114 0.000 0.819 29 A HN 0.195 nan 8.150 nan 0.000 0.442 30 F N 2.079 122.044 119.950 0.025 0.000 2.186 30 F HA -0.150 4.380 4.527 0.005 0.000 0.299 30 F C 2.660 178.484 175.800 0.040 0.000 1.090 30 F CA 1.667 59.684 58.000 0.029 0.000 1.307 30 F CB -0.411 38.587 39.000 -0.002 0.000 1.019 30 F HN 0.310 nan 8.300 nan 0.000 0.489 31 S N -0.554 115.080 115.700 -0.110 0.000 2.500 31 S HA -0.157 4.316 4.470 0.005 0.000 0.239 31 S C 2.050 176.518 174.600 -0.220 0.000 0.989 31 S CA 0.831 58.919 58.200 -0.185 0.000 0.951 31 S CB -0.490 62.681 63.200 -0.049 0.000 0.759 31 S HN 0.426 nan 8.310 nan 0.000 0.523 32 R N 0.347 120.728 120.500 -0.198 0.000 2.090 32 R HA 0.261 4.604 4.340 0.005 0.000 0.219 32 R C 2.204 178.384 176.300 -0.200 0.000 1.100 32 R CA 0.982 56.921 56.100 -0.267 0.000 0.991 32 R CB -0.463 29.625 30.300 -0.353 0.000 0.893 32 R HN 0.334 nan 8.270 nan 0.000 0.443 33 V N 2.344 122.170 119.914 -0.147 0.000 2.358 33 V HA -0.257 3.866 4.120 0.005 0.000 0.246 33 V C 2.123 178.254 176.094 0.061 0.000 1.047 33 V CA 2.061 64.379 62.300 0.030 0.000 1.035 33 V CB -0.469 31.422 31.823 0.113 0.000 0.658 33 V HN 0.435 nan 8.190 nan 0.000 0.452 34 K N 1.351 121.501 120.400 -0.416 0.000 2.211 34 K HA -0.207 4.116 4.320 0.005 0.000 0.204 34 K C 1.832 178.411 176.600 -0.034 0.000 1.047 34 K CA 1.924 58.056 56.287 -0.258 0.000 0.935 34 K CB -0.832 31.317 32.500 -0.585 0.000 0.728 34 K HN 0.583 nan 8.250 nan 0.000 0.452 35 T N -1.950 112.533 114.554 -0.119 0.000 3.098 35 T HA -0.042 4.312 4.350 0.005 0.000 0.266 35 T C 1.057 175.564 174.700 -0.321 0.000 1.145 35 T CA 0.358 62.327 62.100 -0.217 0.000 1.092 35 T CB -0.345 68.327 68.868 -0.327 0.000 0.908 35 T HN 0.256 nan 8.240 nan 0.000 0.526 36 F N 0.077 119.816 119.950 -0.351 0.000 2.727 36 F HA 0.493 5.024 4.527 0.007 0.000 0.302 36 F C 0.272 175.613 175.800 -0.765 0.000 1.097 36 F CA -1.169 56.508 58.000 -0.538 0.000 1.330 36 F CB 0.122 38.719 39.000 -0.671 0.000 1.084 36 F HN 0.117 nan 8.300 nan 0.000 0.578 46 L N 2.851 124.069 121.223 -0.008 0.000 2.452 46 L HA 0.392 4.735 4.340 0.005 0.000 0.267 46 L C 0.911 177.773 176.870 -0.012 0.000 1.188 46 L CA -0.040 54.794 54.840 -0.011 0.000 0.821 46 L CB 1.020 43.067 42.059 -0.021 0.000 1.102 46 L HN 0.824 nan 8.230 nan 0.000 0.470 47 L N 3.735 124.954 121.223 -0.006 0.000 2.127 47 L HA 0.141 4.484 4.340 0.005 0.000 0.203 47 L C 0.714 177.572 176.870 -0.021 0.000 1.080 47 L CA 1.302 56.139 54.840 -0.006 0.000 0.768 47 L CB -0.070 41.998 42.059 0.015 0.000 0.924 47 L HN 0.492 nan 8.230 nan 0.000 0.444 48 L N 2.607 123.818 121.223 -0.021 0.000 2.422 48 L HA 0.205 4.549 4.340 0.005 0.000 0.256 48 L C 0.091 176.914 176.870 -0.077 0.000 1.202 48 L CA -0.527 54.285 54.840 -0.047 0.000 1.119 48 L CB -0.334 41.709 42.059 -0.027 0.000 1.383 48 L HN 0.085 nan 8.230 nan 0.000 0.411 49 K N 1.059 121.415 120.400 -0.075 0.000 2.285 49 K HA -0.095 4.229 4.320 0.005 0.000 0.255 49 K C 1.046 177.587 176.600 -0.098 0.000 1.000 49 K CA 0.062 56.305 56.287 -0.073 0.000 0.887 49 K CB 0.895 33.358 32.500 -0.061 0.000 0.997 49 K HN 0.328 nan 8.250 nan 0.000 0.510 50 E N 0.731 120.884 120.200 -0.078 0.000 2.338 50 E HA -0.141 4.213 4.350 0.005 0.000 0.197 50 E C 1.326 177.877 176.600 -0.081 0.000 1.007 50 E CA 1.132 57.483 56.400 -0.081 0.000 0.849 50 E CB 0.180 29.848 29.700 -0.054 0.000 0.774 50 E HN 0.596 nan 8.360 nan 0.000 0.506 51 S N 0.116 115.774 115.700 -0.070 0.000 2.402 51 S HA -0.173 4.300 4.470 0.005 0.000 0.229 51 S C 1.912 176.467 174.600 -0.075 0.000 1.021 51 S CA 0.733 58.899 58.200 -0.056 0.000 0.974 51 S CB -0.288 62.885 63.200 -0.046 0.000 0.800 51 S HN 0.268 nan 8.310 nan 0.000 0.484 52 L N 1.077 122.221 121.223 -0.132 0.000 2.056 52 L HA 0.143 4.486 4.340 0.005 0.000 0.207 52 L C 2.252 178.935 176.870 -0.311 0.000 1.078 52 L CA 1.338 56.054 54.840 -0.206 0.000 0.749 52 L CB -0.794 41.094 42.059 -0.285 0.000 0.901 52 L HN 0.382 nan 8.230 nan 0.000 0.433 53 L N -0.465 120.577 121.223 -0.302 0.000 2.083 53 L HA -0.191 4.152 4.340 0.005 0.000 0.209 53 L C 2.309 179.156 176.870 -0.039 0.000 1.083 53 L CA 1.738 56.434 54.840 -0.241 0.000 0.752 53 L CB -0.674 41.293 42.059 -0.152 0.000 0.899 53 L HN 0.382 nan 8.230 nan 0.000 0.433 54 E N -0.610 119.575 120.200 -0.025 0.000 2.153 54 E HA -0.211 4.143 4.350 0.005 0.000 0.194 54 E C 1.574 178.213 176.600 0.066 0.000 0.988 54 E CA 1.250 57.662 56.400 0.020 0.000 0.811 54 E CB -0.105 29.595 29.700 -0.000 0.000 0.746 54 E HN 0.562 nan 8.360 nan 0.000 0.466 55 D N -0.189 120.264 120.400 0.088 0.000 2.224 55 D HA -0.087 4.557 4.640 0.005 0.000 0.205 55 D C 1.369 177.811 176.300 0.236 0.000 0.965 55 D CA 0.555 54.636 54.000 0.135 0.000 0.852 55 D CB -0.083 40.797 40.800 0.133 0.000 0.947 55 D HN 0.086 nan 8.370 nan 0.000 0.494 56 F N 1.447 121.393 119.950 -0.007 0.000 2.293 56 F HA -0.035 4.495 4.527 0.005 0.000 0.300 56 F C 1.870 177.668 175.800 -0.003 0.000 1.086 56 F CA 0.863 58.859 58.000 -0.006 0.000 1.375 56 F CB -0.254 38.739 39.000 -0.012 0.000 1.045 56 F HN 0.074 nan 8.300 nan 0.000 0.516 57 K N -0.920 119.592 120.400 0.186 0.000 2.440 57 K HA 0.438 4.761 4.320 0.005 0.000 0.206 57 K C 0.928 177.566 176.600 0.064 0.000 1.025 57 K CA 0.242 56.589 56.287 0.101 0.000 1.135 57 K CB 0.187 32.743 32.500 0.092 0.000 0.856 57 K HN 0.133 nan 8.250 nan 0.000 0.502 58 G N -0.050 108.787 108.800 0.063 0.000 3.008 58 G HA2 0.257 4.220 3.960 0.005 0.000 0.181 58 G HA3 0.257 4.220 3.960 0.005 0.000 0.181 58 G C 0.895 175.813 174.900 0.030 0.000 1.309 58 G CA -0.102 45.022 45.100 0.040 0.000 1.009 58 G HN 0.071 nan 8.290 nan 0.000 0.584 59 Y N -0.768 119.546 120.300 0.024 0.000 2.128 59 Y HA 0.084 4.638 4.550 0.005 0.000 0.284 59 Y C 2.436 178.347 175.900 0.019 0.000 1.154 59 Y CA 1.960 60.071 58.100 0.019 0.000 1.149 59 Y CB -0.963 37.508 38.460 0.017 0.000 0.976 59 Y HN 0.245 nan 8.280 nan 0.000 0.505 60 L N 0.718 121.955 121.223 0.023 0.000 2.653 60 L HA 0.172 4.515 4.340 0.005 0.000 0.232 60 L C 2.444 179.319 176.870 0.009 0.000 1.169 60 L CA 0.318 55.169 54.840 0.018 0.000 0.951 60 L CB -0.630 41.444 42.059 0.025 0.000 1.181 60 L HN 0.528 nan 8.230 nan 0.000 0.460 61 G N 0.147 108.947 108.800 0.001 0.000 2.491 61 G HA2 -0.343 3.620 3.960 0.005 0.000 0.218 61 G HA3 -0.343 3.620 3.960 0.005 0.000 0.218 61 G C 1.712 176.523 174.900 -0.147 0.000 1.180 61 G CA 1.118 46.192 45.100 -0.044 0.000 0.774 61 G HN 0.495 nan 8.290 nan 0.000 0.562 62 c N -0.077 118.465 118.600 -0.098 0.000 2.429 62 c HA -0.033 4.540 4.570 0.005 0.000 0.277 62 c C 3.041 177.077 174.090 -0.089 0.000 1.262 62 c CA 1.657 57.925 56.329 -0.102 0.000 1.733 62 c CB -0.885 41.602 42.510 -0.039 0.000 2.010 62 c HN 0.476 nan 8.230 nan 0.000 0.483 63 Q N 1.237 121.009 119.800 -0.048 0.000 2.096 63 Q HA -0.023 4.320 4.340 0.005 0.000 0.204 63 Q C 2.428 178.408 176.000 -0.033 0.000 0.982 63 Q CA 2.261 58.048 55.803 -0.026 0.000 0.850 63 Q CB -0.876 27.858 28.738 -0.006 0.000 0.901 63 Q HN 0.780 nan 8.270 nan 0.000 0.422 64 A N 0.294 123.089 122.820 -0.041 0.000 1.841 64 A HA -0.137 4.187 4.320 0.005 0.000 0.214 64 A C 2.050 179.601 177.584 -0.054 0.000 1.195 64 A CA 1.419 53.468 52.037 0.020 0.000 0.611 64 A CB -0.918 18.155 19.000 0.123 0.000 0.835 64 A HN 0.360 nan 8.150 nan 0.000 0.443 65 L N 0.096 121.066 121.223 -0.422 0.000 2.012 65 L HA -0.154 4.190 4.340 0.005 0.000 0.210 65 L C 2.616 179.405 176.870 -0.136 0.000 1.073 65 L CA 2.802 57.339 54.840 -0.505 0.000 0.748 65 L CB -0.832 40.809 42.059 -0.697 0.000 0.891 65 L HN 0.389 nan 8.230 nan 0.000 0.431 66 S N -0.987 114.653 115.700 -0.099 0.000 2.348 66 S HA -0.284 4.189 4.470 0.005 0.000 0.221 66 S C 2.104 176.719 174.600 0.025 0.000 1.033 66 S CA 1.655 59.840 58.200 -0.026 0.000 1.010 66 S CB -0.510 62.676 63.200 -0.023 0.000 0.891 66 S HN 0.653 nan 8.310 nan 0.000 0.442 67 E N -0.546 119.672 120.200 0.030 0.000 2.153 67 E HA -0.117 4.236 4.350 0.005 0.000 0.194 67 E C 2.022 178.696 176.600 0.122 0.000 0.988 67 E CA 1.025 57.460 56.400 0.058 0.000 0.811 67 E CB -0.070 29.646 29.700 0.026 0.000 0.746 67 E HN 0.435 nan 8.360 nan 0.000 0.466 68 M N 0.317 120.015 119.600 0.162 0.000 2.175 68 M HA -0.103 4.380 4.480 0.005 0.000 0.264 68 M C 2.184 178.698 176.300 0.357 0.000 1.063 68 M CA 1.122 56.599 55.300 0.295 0.000 1.119 68 M CB -0.589 32.253 32.600 0.404 0.000 1.377 68 M HN 0.222 nan 8.290 nan 0.000 0.415 69 I N -0.492 120.216 120.570 0.229 0.000 2.252 69 I HA -0.311 3.863 4.170 0.005 0.000 0.245 69 I C 2.610 178.837 176.117 0.184 0.000 1.102 69 I CA 1.213 62.631 61.300 0.196 0.000 1.385 69 I CB -0.544 37.510 38.000 0.089 0.000 1.064 69 I HN 0.425 nan 8.210 nan 0.000 0.414 70 Q N 0.963 120.853 119.800 0.151 0.000 2.119 70 Q HA -0.249 4.095 4.340 0.005 0.000 0.201 70 Q C 2.328 178.424 176.000 0.161 0.000 0.972 70 Q CA 1.758 57.636 55.803 0.125 0.000 0.847 70 Q CB -0.170 28.625 28.738 0.095 0.000 0.903 70 Q HN 0.491 nan 8.270 nan 0.000 0.433 71 F N 0.308 120.267 119.950 0.015 0.000 2.134 71 F HA -0.219 4.310 4.527 0.003 0.000 0.299 71 F C 1.497 177.249 175.800 -0.080 0.000 1.097 71 F CA 1.330 59.295 58.000 -0.058 0.000 1.264 71 F CB -0.540 38.392 39.000 -0.113 0.000 1.001 71 F HN 0.061 nan 8.300 nan 0.000 0.479 72 Y N 0.695 120.916 120.300 -0.132 0.000 2.145 72 Y HA -0.170 4.384 4.550 0.006 0.000 0.286 72 Y C 2.368 178.179 175.900 -0.148 0.000 1.145 72 Y CA 1.964 59.917 58.100 -0.245 0.000 1.148 72 Y CB -0.765 37.637 38.460 -0.097 0.000 0.981 72 Y HN 0.069 nan 8.280 nan 0.000 0.507 73 L N -0.809 120.479 121.223 0.108 0.000 2.201 73 L HA -0.167 4.176 4.340 0.005 0.000 0.212 73 L C 2.213 179.093 176.870 0.018 0.000 1.105 73 L CA 1.511 56.386 54.840 0.058 0.000 0.775 73 L CB -0.227 41.867 42.059 0.059 0.000 0.913 73 L HN 0.227 nan 8.230 nan 0.000 0.440 74 E N -0.567 119.634 120.200 0.003 0.000 2.206 74 E HA -0.064 4.289 4.350 0.005 0.000 0.195 74 E C 1.787 178.367 176.600 -0.034 0.000 0.935 74 E CA 0.321 56.719 56.400 -0.002 0.000 0.875 74 E CB 0.452 30.170 29.700 0.029 0.000 0.841 74 E HN 0.425 nan 8.360 nan 0.000 0.477 75 E N -0.479 119.663 120.200 -0.097 0.000 2.121 75 E HA -0.003 4.350 4.350 0.005 0.000 0.194 75 E C 2.102 178.551 176.600 -0.251 0.000 0.940 75 E CA 0.610 56.927 56.400 -0.138 0.000 0.884 75 E CB 0.278 29.923 29.700 -0.092 0.000 0.874 75 E HN -0.007 nan 8.360 nan 0.000 0.471 76 V N 1.974 121.594 119.914 -0.490 0.000 2.223 76 V HA -0.297 3.826 4.120 0.005 0.000 0.244 76 V C 2.470 178.497 176.094 -0.113 0.000 1.045 76 V CA 1.952 64.030 62.300 -0.371 0.000 1.000 76 V CB -0.592 30.868 31.823 -0.605 0.000 0.635 76 V HN 0.263 nan 8.190 nan 0.000 0.445 77 M N -0.248 119.339 119.600 -0.023 0.000 2.108 77 M HA -0.129 4.354 4.480 0.005 0.000 0.261 77 M C -0.040 176.266 176.300 0.009 0.000 1.066 77 M CA 2.289 57.606 55.300 0.030 0.000 1.107 77 M CB -1.610 31.020 32.600 0.050 0.000 1.356 77 M HN 0.301 nan 8.290 nan 0.000 0.406 78 P HA -0.144 nan 4.420 nan 0.000 0.217 78 P C 1.231 178.527 177.300 -0.006 0.000 1.150 78 P CA 1.200 64.295 63.100 -0.008 0.000 0.832 78 P CB -0.126 31.567 31.700 -0.012 0.000 0.787 79 Q N -0.810 118.980 119.800 -0.017 0.000 2.119 79 Q HA -0.096 4.247 4.340 0.005 0.000 0.201 79 Q C 2.200 178.212 176.000 0.020 0.000 0.972 79 Q CA 1.561 57.361 55.803 -0.005 0.000 0.847 79 Q CB -0.640 28.084 28.738 -0.024 0.000 0.903 79 Q HN 0.179 nan 8.270 nan 0.000 0.433 80 A N 1.531 124.373 122.820 0.036 0.000 1.930 80 A HA -0.199 4.125 4.320 0.005 0.000 0.217 80 A C 2.023 179.641 177.584 0.057 0.000 1.175 80 A CA 1.442 53.533 52.037 0.091 0.000 0.627 80 A CB -0.410 18.678 19.000 0.147 0.000 0.815 80 A HN 0.344 nan 8.150 nan 0.000 0.443 81 E N 0.532 120.746 120.200 0.022 0.000 2.204 81 E HA -0.201 4.153 4.350 0.005 0.000 0.194 81 E C 1.557 178.152 176.600 -0.009 0.000 0.989 81 E CA 1.285 57.679 56.400 -0.009 0.000 0.824 81 E CB -0.426 29.265 29.700 -0.014 0.000 0.756 81 E HN 0.704 nan 8.360 nan 0.000 0.477 82 N N -0.417 118.285 118.700 0.003 0.000 2.395 82 N HA -0.090 4.653 4.740 0.005 0.000 0.175 82 N C 1.509 177.026 175.510 0.011 0.000 1.029 82 N CA 0.335 53.388 53.050 0.004 0.000 0.897 82 N CB 0.223 38.713 38.487 0.005 0.000 0.991 82 N HN 0.085 nan 8.380 nan 0.000 0.441 83 Q N 0.439 120.253 119.800 0.024 0.000 2.119 83 Q HA -0.027 4.316 4.340 0.005 0.000 0.201 83 Q C -0.121 175.894 176.000 0.024 0.000 0.972 83 Q CA 1.172 56.995 55.803 0.033 0.000 0.847 83 Q CB -0.269 28.504 28.738 0.059 0.000 0.903 83 Q HN 0.305 nan 8.270 nan 0.000 0.433 84 D N -0.540 119.867 120.400 0.012 0.000 2.330 84 D HA 0.144 4.787 4.640 0.005 0.000 0.249 84 D C -2.114 174.163 176.300 -0.039 0.000 1.306 84 D CA -1.887 52.109 54.000 -0.006 0.000 0.956 84 D CB 1.363 42.157 40.800 -0.010 0.000 1.261 84 D HN -0.160 nan 8.370 nan 0.000 0.544 85 P HA -0.074 nan 4.420 nan 0.000 0.226 85 P C 0.504 177.767 177.300 -0.062 0.000 1.146 85 P CA 0.558 63.633 63.100 -0.041 0.000 0.773 85 P CB 0.574 32.261 31.700 -0.021 0.000 0.772 86 D N -0.356 120.017 120.400 -0.046 0.000 2.312 86 D HA -0.026 4.617 4.640 0.005 0.000 0.211 86 D C 1.790 177.968 176.300 -0.203 0.000 0.964 86 D CA 0.487 54.476 54.000 -0.019 0.000 0.877 86 D CB -0.279 40.598 40.800 0.129 0.000 0.924 86 D HN 0.276 nan 8.370 nan 0.000 0.515 87 I N 0.641 120.984 120.570 -0.377 0.000 3.251 87 I HA -0.128 4.045 4.170 0.005 0.000 0.277 87 I C 1.960 177.873 176.117 -0.340 0.000 1.268 87 I CA 0.323 61.223 61.300 -0.666 0.000 1.449 87 I CB 0.183 37.814 38.000 -0.615 0.000 1.083 87 I HN -0.169 nan 8.210 nan 0.000 0.464 88 K N 0.895 121.175 120.400 -0.202 0.000 2.052 88 K HA -0.285 4.038 4.320 0.005 0.000 0.215 88 K C 2.106 178.612 176.600 -0.157 0.000 1.053 88 K CA 1.904 58.109 56.287 -0.137 0.000 0.934 88 K CB -0.407 32.034 32.500 -0.098 0.000 0.717 88 K HN 0.425 nan 8.250 nan 0.000 0.450 89 A N 1.000 123.681 122.820 -0.232 0.000 1.908 89 A HA -0.216 4.107 4.320 0.005 0.000 0.218 89 A C 1.775 179.167 177.584 -0.320 0.000 1.181 89 A CA 1.869 53.727 52.037 -0.297 0.000 0.627 89 A CB -0.733 18.014 19.000 -0.421 0.000 0.818 89 A HN 0.447 nan 8.150 nan 0.000 0.445 90 H N -2.266 116.748 119.070 -0.094 0.000 2.465 90 H HA 0.132 4.692 4.556 0.005 0.000 0.289 90 H C 1.977 177.285 175.328 -0.034 0.000 1.022 90 H CA 0.828 56.843 56.048 -0.054 0.000 1.340 90 H CB 0.139 29.860 29.762 -0.069 0.000 1.437 90 H HN 0.244 nan 8.280 nan 0.000 0.539 91 V N 1.236 121.165 119.914 0.026 0.000 2.427 91 V HA -0.222 3.901 4.120 0.005 0.000 0.248 91 V C 2.087 178.196 176.094 0.025 0.000 1.051 91 V CA 2.028 64.355 62.300 0.044 0.000 1.048 91 V CB -0.353 31.483 31.823 0.023 0.000 0.666 91 V HN 0.495 nan 8.190 nan 0.000 0.456 92 N N -0.151 118.542 118.700 -0.012 0.000 2.216 92 N HA -0.139 4.604 4.740 0.005 0.000 0.183 92 N C 1.850 177.362 175.510 0.003 0.000 1.017 92 N CA 1.719 54.763 53.050 -0.011 0.000 0.861 92 N CB -0.106 38.361 38.487 -0.033 0.000 0.986 92 N HN 0.333 nan 8.380 nan 0.000 0.428 93 S N 0.065 115.769 115.700 0.008 0.000 2.383 93 S HA -0.070 4.403 4.470 0.005 0.000 0.227 93 S C 1.696 176.325 174.600 0.049 0.000 1.026 93 S CA 0.719 58.937 58.200 0.030 0.000 0.981 93 S CB -0.400 62.830 63.200 0.049 0.000 0.818 93 S HN 0.373 nan 8.310 nan 0.000 0.472 94 L N 2.052 123.316 121.223 0.068 0.000 2.046 94 L HA 0.039 4.383 4.340 0.005 0.000 0.208 94 L C 2.266 179.154 176.870 0.031 0.000 1.077 94 L CA 1.861 56.742 54.840 0.068 0.000 0.747 94 L CB -1.209 40.917 42.059 0.111 0.000 0.896 94 L HN 0.302 nan 8.230 nan 0.000 0.432 95 G N -1.163 107.653 108.800 0.027 0.000 2.421 95 G HA2 -0.238 3.725 3.960 0.005 0.000 0.216 95 G HA3 -0.238 3.725 3.960 0.005 0.000 0.216 95 G C 1.419 176.329 174.900 0.016 0.000 1.171 95 G CA 0.660 45.772 45.100 0.019 0.000 0.775 95 G HN 0.392 nan 8.290 nan 0.000 0.543 96 E N 1.228 121.437 120.200 0.016 0.000 2.058 96 E HA -0.111 4.242 4.350 0.005 0.000 0.194 96 E C 2.420 179.029 176.600 0.015 0.000 0.997 96 E CA 0.764 57.172 56.400 0.014 0.000 0.801 96 E CB -0.463 29.245 29.700 0.013 0.000 0.746 96 E HN 0.425 nan 8.360 nan 0.000 0.450 97 N N 0.760 119.471 118.700 0.018 0.000 2.223 97 N HA -0.122 4.621 4.740 0.005 0.000 0.185 97 N C 1.963 177.476 175.510 0.005 0.000 1.016 97 N CA 0.497 53.556 53.050 0.015 0.000 0.863 97 N CB -0.073 38.427 38.487 0.022 0.000 0.983 97 N HN 0.174 nan 8.380 nan 0.000 0.429 98 L N 1.335 122.558 121.223 -0.001 0.000 2.131 98 L HA -0.058 4.285 4.340 0.005 0.000 0.206 98 L C 2.002 178.873 176.870 0.003 0.000 1.087 98 L CA 1.044 55.877 54.840 -0.010 0.000 0.767 98 L CB -0.032 42.015 42.059 -0.019 0.000 0.917 98 L HN 0.058 nan 8.230 nan 0.000 0.441 99 K N -0.883 119.524 120.400 0.011 0.000 2.057 99 K HA -0.135 4.188 4.320 0.005 0.000 0.206 99 K C 1.887 178.495 176.600 0.013 0.000 1.050 99 K CA 1.820 58.116 56.287 0.014 0.000 0.935 99 K CB -0.205 32.304 32.500 0.016 0.000 0.715 99 K HN 0.261 nan 8.250 nan 0.000 0.439 100 T N 2.056 116.617 114.554 0.013 0.000 2.720 100 T HA -0.161 4.192 4.350 0.005 0.000 0.268 100 T C 1.732 176.440 174.700 0.014 0.000 1.037 100 T CA 1.228 63.337 62.100 0.015 0.000 1.144 100 T CB -0.236 68.641 68.868 0.015 0.000 0.864 100 T HN 0.094 nan 8.240 nan 0.000 0.444 101 L N 1.151 122.378 121.223 0.006 0.000 2.017 101 L HA -0.003 4.340 4.340 0.005 0.000 0.208 101 L C 2.521 179.391 176.870 0.001 0.000 1.073 101 L CA 1.779 56.617 54.840 -0.003 0.000 0.745 101 L CB -0.497 41.549 42.059 -0.022 0.000 0.894 101 L HN 0.055 nan 8.230 nan 0.000 0.432 102 R N -1.029 119.473 120.500 0.003 0.000 2.091 102 R HA -0.159 4.184 4.340 0.005 0.000 0.238 102 R C 2.130 178.443 176.300 0.022 0.000 1.136 102 R CA 1.509 57.614 56.100 0.008 0.000 0.959 102 R CB -0.270 30.037 30.300 0.012 0.000 0.856 102 R HN 0.318 nan 8.270 nan 0.000 0.437 103 L N 0.626 121.863 121.223 0.023 0.000 2.017 103 L HA -0.144 4.200 4.340 0.005 0.000 0.208 103 L C 2.359 179.254 176.870 0.042 0.000 1.073 103 L CA 1.693 56.550 54.840 0.029 0.000 0.745 103 L CB -0.970 41.103 42.059 0.024 0.000 0.894 103 L HN 0.121 nan 8.230 nan 0.000 0.432 104 R N -1.120 119.409 120.500 0.048 0.000 2.105 104 R HA -0.174 4.169 4.340 0.005 0.000 0.239 104 R C 2.027 178.406 176.300 0.132 0.000 1.135 104 R CA 0.883 57.029 56.100 0.076 0.000 0.967 104 R CB -0.455 29.889 30.300 0.073 0.000 0.861 104 R HN 0.146 nan 8.270 nan 0.000 0.442 105 L N 0.896 122.198 121.223 0.132 0.000 2.265 105 L HA -0.090 4.253 4.340 0.005 0.000 0.215 105 L C 0.702 177.682 176.870 0.184 0.000 1.117 105 L CA 1.420 56.396 54.840 0.226 0.000 0.782 105 L CB -0.294 41.806 42.059 0.069 0.000 0.914 105 L HN 0.016 nan 8.230 nan 0.000 0.441 106 R N 0.770 121.329 120.500 0.098 0.000 3.710 106 R HA 0.445 4.789 4.340 0.005 0.000 0.201 106 R C 0.223 176.549 176.300 0.043 0.000 1.641 106 R CA 0.185 56.322 56.100 0.063 0.000 1.390 106 R CB -0.505 29.820 30.300 0.042 0.000 1.341 106 R HN 0.213 nan 8.270 nan 0.000 0.728 112 L N 3.244 124.563 121.223 0.160 0.000 2.556 112 L HA 0.295 4.638 4.340 0.005 0.000 0.243 112 L C -1.611 175.283 176.870 0.040 0.000 1.331 112 L CA -1.148 53.733 54.840 0.068 0.000 0.927 112 L CB 1.204 43.289 42.059 0.044 0.000 1.219 112 L HN -0.234 nan 8.230 nan 0.000 0.490 113 P HA -0.176 nan 4.420 nan 0.000 0.215 113 P C 1.586 178.896 177.300 0.016 0.000 1.153 113 P CA 1.297 64.410 63.100 0.022 0.000 0.853 113 P CB -0.044 31.669 31.700 0.022 0.000 0.788 114 c N -1.092 117.515 118.600 0.012 0.000 2.485 114 c HA 0.138 4.711 4.570 0.005 0.000 0.283 114 c C 1.967 176.061 174.090 0.007 0.000 1.478 114 c CA -0.129 56.205 56.329 0.008 0.000 1.741 114 c CB -1.950 40.560 42.510 0.001 0.000 1.675 114 c HN 0.208 nan 8.230 nan 0.000 0.573 115 E N 0.624 120.830 120.200 0.009 0.000 2.481 115 E HA 0.115 4.468 4.350 0.005 0.000 0.198 115 E C -0.228 176.379 176.600 0.011 0.000 1.027 115 E CA -0.153 56.253 56.400 0.010 0.000 0.900 115 E CB 0.116 29.824 29.700 0.013 0.000 0.993 115 E HN 0.665 nan 8.360 nan 0.000 0.482 116 N N 2.324 121.031 118.700 0.011 0.000 2.509 116 N HA 0.148 4.891 4.740 0.005 0.000 0.287 116 N C -0.400 175.113 175.510 0.006 0.000 1.121 116 N CA -0.046 53.010 53.050 0.009 0.000 0.977 116 N CB 1.323 39.816 38.487 0.010 0.000 1.167 116 N HN 0.045 nan 8.380 nan 0.000 0.476 117 K N -1.785 118.618 120.400 0.004 0.000 2.340 117 K HA 0.521 4.844 4.320 0.005 0.000 0.244 117 K C -0.359 176.241 176.600 0.000 0.000 0.973 117 K CA -0.923 55.365 56.287 0.001 0.000 0.828 117 K CB 1.431 33.931 32.500 0.000 0.000 1.226 117 K HN 0.219 nan 8.250 nan 0.000 0.437 118 S N 0.895 116.593 115.700 -0.002 0.000 2.481 118 S HA 0.049 4.522 4.470 0.005 0.000 0.276 118 S C 0.834 175.433 174.600 -0.001 0.000 1.247 118 S CA -0.376 57.823 58.200 -0.002 0.000 1.053 118 S CB 0.653 63.850 63.200 -0.004 0.000 0.925 118 S HN 0.790 nan 8.310 nan 0.000 0.491 119 K N 4.906 125.306 120.400 -0.000 0.000 2.057 119 K HA -0.009 4.315 4.320 0.005 0.000 0.207 119 K C 2.157 178.759 176.600 0.004 0.000 1.049 119 K CA 1.671 57.959 56.287 0.002 0.000 0.931 119 K CB -0.602 31.899 32.500 0.002 0.000 0.714 119 K HN 0.756 nan 8.250 nan 0.000 0.440 120 A N 0.094 122.916 122.820 0.003 0.000 1.940 120 A HA -0.135 4.188 4.320 0.005 0.000 0.219 120 A C 2.234 179.823 177.584 0.009 0.000 1.176 120 A CA 1.878 53.919 52.037 0.007 0.000 0.631 120 A CB -0.724 18.278 19.000 0.002 0.000 0.814 120 A HN 0.154 nan 8.150 nan 0.000 0.446 121 V N 0.059 119.973 119.914 -0.000 0.000 2.427 121 V HA -0.233 3.890 4.120 0.005 0.000 0.248 121 V C 2.486 178.573 176.094 -0.012 0.000 1.051 121 V CA 2.114 64.406 62.300 -0.013 0.000 1.048 121 V CB -0.654 31.154 31.823 -0.024 0.000 0.666 121 V HN 0.782 nan 8.190 nan 0.000 0.456 122 E N 0.004 120.203 120.200 -0.002 0.000 2.106 122 E HA -0.258 4.095 4.350 0.005 0.000 0.192 122 E C 2.216 178.826 176.600 0.017 0.000 0.984 122 E CA 1.302 57.705 56.400 0.006 0.000 0.806 122 E CB -0.007 29.697 29.700 0.008 0.000 0.750 122 E HN 0.702 nan 8.360 nan 0.000 0.458 123 Q N 0.091 119.902 119.800 0.019 0.000 2.020 123 Q HA -0.147 4.196 4.340 0.005 0.000 0.202 123 Q C 2.393 178.418 176.000 0.042 0.000 0.982 123 Q CA 1.847 57.667 55.803 0.029 0.000 0.838 123 Q CB -0.030 28.723 28.738 0.026 0.000 0.899 123 Q HN 0.187 nan 8.270 nan 0.000 0.423 124 V N 1.408 121.343 119.914 0.034 0.000 2.324 124 V HA -0.320 3.804 4.120 0.005 0.000 0.250 124 V C 2.026 178.164 176.094 0.072 0.000 1.060 124 V CA 2.029 64.354 62.300 0.042 0.000 1.042 124 V CB -0.469 31.352 31.823 -0.003 0.000 0.650 124 V HN 0.311 nan 8.190 nan 0.000 0.450 125 K N -0.090 120.334 120.400 0.040 0.000 2.155 125 K HA -0.086 4.237 4.320 0.005 0.000 0.203 125 K C 1.923 178.617 176.600 0.157 0.000 1.052 125 K CA 1.549 57.883 56.287 0.078 0.000 0.948 125 K CB -0.247 32.261 32.500 0.012 0.000 0.728 125 K HN 0.623 nan 8.250 nan 0.000 0.448 126 N N 0.713 119.471 118.700 0.097 0.000 2.171 126 N HA -0.102 4.641 4.740 0.005 0.000 0.184 126 N C 1.883 177.445 175.510 0.088 0.000 1.021 126 N CA 0.700 53.799 53.050 0.083 0.000 0.854 126 N CB -0.071 38.446 38.487 0.049 0.000 0.994 126 N HN 0.113 nan 8.380 nan 0.000 0.426 127 A N 1.426 124.301 122.820 0.092 0.000 1.883 127 A HA -0.209 4.114 4.320 0.005 0.000 0.217 127 A C 1.996 179.635 177.584 0.091 0.000 1.186 127 A CA 1.234 53.319 52.037 0.080 0.000 0.624 127 A CB -1.096 17.954 19.000 0.082 0.000 0.822 127 A HN 0.414 nan 8.150 nan 0.000 0.444 128 F N 1.348 121.299 119.950 0.002 0.000 2.091 128 F HA -0.258 4.272 4.527 0.004 0.000 0.299 128 F C 2.170 177.972 175.800 0.004 0.000 1.103 128 F CA 2.328 60.329 58.000 0.002 0.000 1.228 128 F CB -0.254 38.740 39.000 -0.010 0.000 0.984 128 F HN 0.240 nan 8.300 nan 0.000 0.477 129 N N 0.303 119.012 118.700 0.015 0.000 2.171 129 N HA -0.131 4.612 4.740 0.005 0.000 0.184 129 N C 1.746 177.197 175.510 -0.097 0.000 1.021 129 N CA 1.039 54.043 53.050 -0.077 0.000 0.854 129 N CB -0.213 38.320 38.487 0.076 0.000 0.994 129 N HN 0.179 nan 8.380 nan 0.000 0.426 130 K N 1.373 121.747 120.400 -0.042 0.000 2.147 130 K HA 0.047 4.370 4.320 0.005 0.000 0.205 130 K C 1.914 178.469 176.600 -0.075 0.000 1.049 130 K CA 0.440 56.701 56.287 -0.044 0.000 0.936 130 K CB -0.384 32.108 32.500 -0.014 0.000 0.722 130 K HN 0.175 nan 8.250 nan 0.000 0.446 131 L N 0.352 121.511 121.223 -0.106 0.000 2.376 131 L HA -0.158 4.185 4.340 0.005 0.000 0.219 131 L C 0.852 177.630 176.870 -0.154 0.000 1.133 131 L CA 0.514 55.285 54.840 -0.114 0.000 0.816 131 L CB -0.244 41.750 42.059 -0.108 0.000 0.933 131 L HN 0.372 nan 8.230 nan 0.000 0.449 132 Q N -0.778 118.889 119.800 -0.222 0.000 1.548 132 Q HA -0.420 3.923 4.340 0.005 0.000 0.362 132 Q C 1.299 177.167 176.000 -0.221 0.000 0.909 132 Q CA 1.787 57.461 55.803 -0.215 0.000 0.779 132 Q CB -0.964 27.702 28.738 -0.120 0.000 3.939 132 Q HN 0.305 nan 8.270 nan 0.000 0.634 133 E N 0.702 120.827 120.200 -0.125 0.000 2.171 133 E HA -0.217 4.136 4.350 0.005 0.000 0.197 133 E C 1.703 178.278 176.600 -0.043 0.000 0.997 133 E CA 1.693 58.049 56.400 -0.074 0.000 0.810 133 E CB -0.032 29.642 29.700 -0.044 0.000 0.738 133 E HN 0.220 nan 8.360 nan 0.000 0.467 134 K N -0.738 119.624 120.400 -0.062 0.000 2.211 134 K HA -0.061 4.262 4.320 0.005 0.000 0.203 134 K C 2.082 178.689 176.600 0.012 0.000 1.050 134 K CA 0.846 57.122 56.287 -0.018 0.000 0.945 134 K CB -0.082 32.390 32.500 -0.047 0.000 0.732 134 K HN 0.110 nan 8.250 nan 0.000 0.451 135 G N 1.637 110.358 108.800 -0.132 0.000 2.418 135 G HA2 -0.222 3.741 3.960 0.005 0.000 0.217 135 G HA3 -0.222 3.741 3.960 0.005 0.000 0.217 135 G C 1.494 176.409 174.900 0.026 0.000 1.158 135 G CA 0.621 45.605 45.100 -0.194 0.000 0.771 135 G HN 0.128 nan 8.290 nan 0.000 0.545 136 I N -0.820 119.750 120.570 -0.001 0.000 2.208 136 I HA -0.214 3.960 4.170 0.005 0.000 0.245 136 I C 2.432 178.653 176.117 0.173 0.000 1.097 136 I CA 1.246 62.664 61.300 0.196 0.000 1.363 136 I CB -0.294 37.773 38.000 0.112 0.000 1.051 136 I HN 0.202 nan 8.210 nan 0.000 0.413 137 Y N 1.570 121.899 120.300 0.049 0.000 2.114 137 Y HA -0.314 4.239 4.550 0.005 0.000 0.284 137 Y C 2.697 178.631 175.900 0.056 0.000 1.143 137 Y CA 1.970 60.093 58.100 0.039 0.000 1.135 137 Y CB -0.148 38.320 38.460 0.013 0.000 0.980 137 Y HN -0.050 nan 8.280 nan 0.000 0.499 138 K N -0.333 120.213 120.400 0.243 0.000 2.026 138 K HA -0.188 4.136 4.320 0.005 0.000 0.208 138 K C 2.231 178.895 176.600 0.106 0.000 1.048 138 K CA 1.331 57.719 56.287 0.169 0.000 0.929 138 K CB -0.419 32.181 32.500 0.167 0.000 0.713 138 K HN 0.381 nan 8.250 nan 0.000 0.439 139 A N 0.628 123.538 122.820 0.149 0.000 1.898 139 A HA -0.142 4.181 4.320 0.005 0.000 0.216 139 A C 2.080 179.703 177.584 0.065 0.000 1.181 139 A CA 1.355 53.449 52.037 0.095 0.000 0.620 139 A CB -0.375 18.699 19.000 0.123 0.000 0.819 139 A HN 0.238 nan 8.150 nan 0.000 0.442 140 M N 0.847 120.473 119.600 0.043 0.000 2.117 140 M HA -0.122 4.361 4.480 0.005 0.000 0.262 140 M C 2.495 178.786 176.300 -0.015 0.000 1.065 140 M CA 2.032 57.335 55.300 0.006 0.000 1.114 140 M CB -1.574 30.976 32.600 -0.083 0.000 1.361 140 M HN 0.669 nan 8.290 nan 0.000 0.408 141 S N -0.169 115.476 115.700 -0.092 0.000 2.419 141 S HA -0.125 4.348 4.470 0.005 0.000 0.233 141 S C 1.424 176.029 174.600 0.008 0.000 1.016 141 S CA 1.032 59.182 58.200 -0.082 0.000 0.974 141 S CB -0.536 62.602 63.200 -0.104 0.000 0.786 141 S HN 0.591 nan 8.310 nan 0.000 0.492 142 E N -0.131 120.086 120.200 0.029 0.000 2.437 142 E HA 0.207 4.560 4.350 0.005 0.000 0.189 142 E C 0.724 177.357 176.600 0.054 0.000 1.054 142 E CA -0.317 56.094 56.400 0.019 0.000 0.874 142 E CB -0.212 29.483 29.700 -0.008 0.000 1.011 142 E HN 0.634 nan 8.360 nan 0.000 0.474 143 F N 2.800 122.735 119.950 -0.024 0.000 2.269 143 F HA -0.204 4.326 4.527 0.004 0.000 0.301 143 F C 1.781 177.611 175.800 0.049 0.000 1.082 143 F CA 1.740 59.765 58.000 0.041 0.000 1.360 143 F CB 0.211 39.231 39.000 0.033 0.000 1.041 143 F HN 0.096 nan 8.300 nan 0.000 0.512 144 D N -0.232 120.267 120.400 0.164 0.000 2.219 144 D HA -0.182 4.461 4.640 0.005 0.000 0.205 144 D C 2.026 178.277 176.300 -0.083 0.000 0.970 144 D CA 0.943 54.979 54.000 0.060 0.000 0.851 144 D CB -0.769 40.062 40.800 0.053 0.000 0.943 144 D HN 0.211 nan 8.370 nan 0.000 0.488 145 I N 0.388 120.871 120.570 -0.145 0.000 2.202 145 I HA -0.106 4.067 4.170 0.005 0.000 0.242 145 I C 2.137 177.932 176.117 -0.537 0.000 1.091 145 I CA 0.226 61.325 61.300 -0.334 0.000 1.368 145 I CB -1.116 36.696 38.000 -0.313 0.000 1.058 145 I HN -0.054 nan 8.210 nan 0.000 0.410 146 F N 1.531 121.125 119.950 -0.593 0.000 2.095 146 F HA -0.215 4.316 4.527 0.006 0.000 0.298 146 F C 2.439 177.989 175.800 -0.416 0.000 1.104 146 F CA 1.533 59.196 58.000 -0.561 0.000 1.232 146 F CB -0.580 38.020 39.000 -0.666 0.000 0.987 146 F HN 0.009 nan 8.300 nan 0.000 0.475 147 I N 0.328 120.575 120.570 -0.538 0.000 2.208 147 I HA -0.387 3.787 4.170 0.005 0.000 0.245 147 I C 2.046 178.019 176.117 -0.239 0.000 1.097 147 I CA 1.462 62.529 61.300 -0.388 0.000 1.363 147 I CB -0.721 37.203 38.000 -0.127 0.000 1.051 147 I HN 0.176 nan 8.210 nan 0.000 0.413 148 N N 0.266 118.867 118.700 -0.166 0.000 2.120 148 N HA -0.193 4.551 4.740 0.005 0.000 0.188 148 N C 1.831 177.392 175.510 0.085 0.000 1.024 148 N CA 1.387 54.412 53.050 -0.043 0.000 0.852 148 N CB -0.516 37.958 38.487 -0.022 0.000 1.003 148 N HN 0.305 nan 8.380 nan 0.000 0.424 149 Y N 1.391 121.617 120.300 -0.124 0.000 2.181 149 Y HA -0.011 4.542 4.550 0.005 0.000 0.288 149 Y C 2.356 178.177 175.900 -0.132 0.000 1.146 149 Y CA 0.022 58.065 58.100 -0.095 0.000 1.164 149 Y CB -0.920 37.507 38.460 -0.056 0.000 0.982 149 Y HN 0.036 nan 8.280 nan 0.000 0.515 150 I N -0.097 120.398 120.570 -0.124 0.000 2.142 150 I HA -0.305 3.868 4.170 0.005 0.000 0.240 150 I C 2.506 178.610 176.117 -0.022 0.000 1.078 150 I CA 1.718 62.910 61.300 -0.180 0.000 1.343 150 I CB -0.418 37.340 38.000 -0.404 0.000 1.046 150 I HN 0.183 nan 8.210 nan 0.000 0.405 151 E N 1.014 121.192 120.200 -0.036 0.000 2.160 151 E HA -0.261 4.092 4.350 0.005 0.000 0.195 151 E C 2.223 178.841 176.600 0.030 0.000 0.991 151 E CA 1.261 57.662 56.400 0.001 0.000 0.810 151 E CB 0.002 29.698 29.700 -0.008 0.000 0.742 151 E HN 0.508 nan 8.360 nan 0.000 0.466 152 A N 0.419 123.268 122.820 0.049 0.000 1.877 152 A HA -0.225 4.098 4.320 0.005 0.000 0.216 152 A C 2.024 179.643 177.584 0.059 0.000 1.186 152 A CA 1.613 53.677 52.037 0.045 0.000 0.620 152 A CB -0.982 18.043 19.000 0.042 0.000 0.822 152 A HN 0.583 nan 8.150 nan 0.000 0.443 153 Y N 1.383 121.654 120.300 -0.049 0.000 2.089 153 Y HA -0.277 4.277 4.550 0.007 0.000 0.282 153 Y C 2.472 178.348 175.900 -0.040 0.000 1.139 153 Y CA 2.521 60.593 58.100 -0.047 0.000 1.123 153 Y CB -0.401 38.030 38.460 -0.049 0.000 0.980 153 Y HN 0.403 nan 8.280 nan 0.000 0.493 154 M N -1.853 117.807 119.600 0.100 0.000 2.358 154 M HA -0.126 4.357 4.480 0.005 0.000 0.264 154 M C 1.767 178.018 176.300 -0.083 0.000 1.064 154 M CA 1.979 57.265 55.300 -0.024 0.000 1.093 154 M CB -0.961 31.675 32.600 0.060 0.000 1.401 154 M HN 0.165 nan 8.290 nan 0.000 0.440 155 T N 1.000 115.519 114.554 -0.058 0.000 2.942 155 T HA 0.019 4.373 4.350 0.005 0.000 0.265 155 T C 1.643 176.288 174.700 -0.093 0.000 1.062 155 T CA 0.988 63.053 62.100 -0.059 0.000 1.139 155 T CB -0.091 68.760 68.868 -0.028 0.000 0.883 155 T HN 0.290 nan 8.240 nan 0.000 0.468 156 M N 1.500 121.022 119.600 -0.130 0.000 2.106 156 M HA -0.046 4.438 4.480 0.005 0.000 0.259 156 M C 1.682 177.875 176.300 -0.178 0.000 1.068 156 M CA 1.680 56.889 55.300 -0.153 0.000 1.100 156 M CB -0.172 32.309 32.600 -0.199 0.000 1.351 156 M HN -0.097 nan 8.290 nan 0.000 0.404 157 K N -0.927 119.322 120.400 -0.251 0.000 2.418 157 K HA 0.073 4.396 4.320 0.005 0.000 0.195 157 K C 1.657 178.177 176.600 -0.133 0.000 1.035 157 K CA 0.544 56.695 56.287 -0.227 0.000 1.003 157 K CB -0.150 32.142 32.500 -0.347 0.000 0.793 157 K HN 0.323 nan 8.250 nan 0.000 0.494 158 I N 0.877 121.383 120.570 -0.105 0.000 2.928 158 I HA -0.098 4.075 4.170 0.005 0.000 0.266 158 I C 1.142 177.226 176.117 -0.056 0.000 1.234 158 I CA 0.623 61.883 61.300 -0.067 0.000 1.483 158 I CB -0.126 37.842 38.000 -0.053 0.000 1.097 158 I HN -0.057 nan 8.210 nan 0.000 0.455 159 R N 0.000 120.461 120.500 -0.066 0.000 2.786 159 R HA 0.000 4.343 4.340 0.005 0.000 0.208 159 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 159 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535