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 3bim_1_H DATA FIRST_RESID 6 DATA SEQUENCE DSQIQFTRHA SDVLLNLNRL RSRDILTDVV IVVSREQFRA HKTVLMACSG DATA SEQUENCE LFYSIFTDQL KRNLSVINLD PEINPEGFNI LLDFMYTSRL NLREGNIMAV DATA SEQUENCE MATAMYLQME HVVDTCRKFI KA 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.300 176.300 0.000 0.000 2.045 6 D CA 0.000 54.001 54.000 0.001 0.000 0.868 6 D CB 0.000 40.800 40.800 0.001 0.000 0.688 7 S N 1.114 116.815 115.700 0.003 0.000 2.615 7 S HA 0.641 5.111 4.470 -0.000 0.000 0.268 7 S C -2.366 172.239 174.600 0.008 0.000 1.146 7 S CA -0.583 57.618 58.200 0.002 0.000 0.818 7 S CB 1.631 64.832 63.200 0.001 0.000 1.111 7 S HN 0.445 nan 8.310 nan 0.000 0.465 8 Q N 2.232 122.037 119.800 0.008 0.000 2.364 8 Q HA 0.392 4.732 4.340 -0.000 0.000 0.251 8 Q C -2.086 173.925 176.000 0.018 0.000 0.927 8 Q CA -0.262 55.553 55.803 0.019 0.000 0.924 8 Q CB 1.006 29.755 28.738 0.019 0.000 1.419 8 Q HN 0.763 nan 8.270 nan 0.000 0.427 9 I N 2.117 122.713 120.570 0.044 0.000 2.493 9 I HA 0.412 4.582 4.170 -0.000 0.000 0.298 9 I C -0.118 176.042 176.117 0.073 0.000 0.998 9 I CA -0.695 60.607 61.300 0.004 0.000 1.137 9 I CB 2.101 40.068 38.000 -0.056 0.000 1.310 9 I HN 0.476 nan 8.210 nan 0.000 0.445 10 Q N 4.687 124.472 119.800 -0.024 0.000 2.341 10 Q HA 0.440 4.780 4.340 -0.000 0.000 0.268 10 Q C -1.643 174.379 176.000 0.036 0.000 1.013 10 Q CA -0.719 55.130 55.803 0.076 0.000 0.798 10 Q CB 1.118 29.876 28.738 0.034 0.000 1.253 10 Q HN 0.449 nan 8.270 nan 0.000 0.457 11 F N 2.420 122.370 119.950 0.000 0.000 2.404 11 F HA 0.122 4.649 4.527 -0.000 0.000 0.359 11 F C 1.717 177.553 175.800 0.061 0.000 1.134 11 F CA -0.345 57.669 58.000 0.023 0.000 1.160 11 F CB 0.986 39.990 39.000 0.007 0.000 1.186 11 F HN 0.589 nan 8.300 nan 0.000 0.526 12 T N -0.418 114.218 114.554 0.136 0.000 2.881 12 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 12 T C 1.474 176.245 174.700 0.117 0.000 1.068 12 T CA 0.920 63.077 62.100 0.096 0.000 1.131 12 T CB -0.202 68.687 68.868 0.036 0.000 0.871 12 T HN 0.595 nan 8.240 nan 0.000 0.479 13 R N -0.195 120.398 120.500 0.155 0.000 2.359 13 R HA 0.243 4.583 4.340 -0.000 0.000 0.231 13 R C 1.835 178.230 176.300 0.158 0.000 0.913 13 R CA 0.177 56.355 56.100 0.130 0.000 1.075 13 R CB -0.555 29.808 30.300 0.105 0.000 1.087 13 R HN 0.458 nan 8.270 nan 0.000 0.515 14 H N 2.805 121.937 119.070 0.104 0.000 2.274 14 H HA -0.042 4.514 4.556 -0.000 0.000 0.296 14 H C 2.137 177.469 175.328 0.006 0.000 1.061 14 H CA 2.405 58.481 56.048 0.046 0.000 1.226 14 H CB -0.373 29.410 29.762 0.035 0.000 1.370 14 H HN 0.153 nan 8.280 nan 0.000 0.507 15 A N -0.221 122.445 122.820 -0.255 0.000 1.929 15 A HA -0.324 3.996 4.320 -0.000 0.000 0.221 15 A C 2.774 180.250 177.584 -0.180 0.000 1.211 15 A CA 3.028 54.904 52.037 -0.268 0.000 0.657 15 A CB -1.637 17.294 19.000 -0.115 0.000 0.827 15 A HN 0.600 nan 8.150 nan 0.000 0.462 16 S N -0.972 114.673 115.700 -0.091 0.000 2.382 16 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 16 S C 1.717 176.283 174.600 -0.056 0.000 1.027 16 S CA 1.573 59.737 58.200 -0.060 0.000 0.991 16 S CB -0.554 62.635 63.200 -0.018 0.000 0.823 16 S HN 0.587 nan 8.310 nan 0.000 0.469 17 D N 0.751 121.121 120.400 -0.050 0.000 2.097 17 D HA -0.067 4.573 4.640 -0.000 0.000 0.195 17 D C 2.156 178.418 176.300 -0.064 0.000 0.989 17 D CA 1.230 55.213 54.000 -0.028 0.000 0.827 17 D CB -0.582 40.232 40.800 0.024 0.000 0.966 17 D HN 0.292 nan 8.370 nan 0.000 0.456 18 V N 1.411 121.235 119.914 -0.150 0.000 2.252 18 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 18 V C 2.581 178.617 176.094 -0.096 0.000 1.056 18 V CA 1.299 63.508 62.300 -0.152 0.000 1.022 18 V CB -0.530 31.132 31.823 -0.269 0.000 0.641 18 V HN 0.135 nan 8.190 nan 0.000 0.445 19 L N -0.250 120.910 121.223 -0.105 0.000 2.046 19 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 19 L C 2.203 179.068 176.870 -0.009 0.000 1.077 19 L CA 1.980 56.776 54.840 -0.073 0.000 0.747 19 L CB -0.706 41.290 42.059 -0.104 0.000 0.896 19 L HN 0.352 nan 8.230 nan 0.000 0.432 20 L N -0.375 120.839 121.223 -0.014 0.000 2.131 20 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 20 L C 2.063 178.949 176.870 0.027 0.000 1.092 20 L CA 1.681 56.529 54.840 0.014 0.000 0.759 20 L CB -0.904 41.158 42.059 0.006 0.000 0.903 20 L HN 0.342 nan 8.230 nan 0.000 0.435 21 N N -0.563 118.145 118.700 0.012 0.000 2.300 21 N HA -0.057 4.683 4.740 -0.000 0.000 0.179 21 N C 1.855 177.390 175.510 0.041 0.000 1.016 21 N CA 1.281 54.340 53.050 0.015 0.000 0.876 21 N CB -0.201 38.284 38.487 -0.005 0.000 0.979 21 N HN 0.387 nan 8.380 nan 0.000 0.432 22 L N 0.831 122.092 121.223 0.064 0.000 2.046 22 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 22 L C 2.175 179.223 176.870 0.296 0.000 1.077 22 L CA 1.013 55.948 54.840 0.160 0.000 0.747 22 L CB -0.481 41.666 42.059 0.146 0.000 0.896 22 L HN 0.282 nan 8.230 nan 0.000 0.432 23 N N 0.169 119.029 118.700 0.266 0.000 2.069 23 N HA -0.211 4.528 4.740 -0.000 0.000 0.191 23 N C 1.987 177.502 175.510 0.008 0.000 1.031 23 N CA 1.171 54.299 53.050 0.131 0.000 0.852 23 N CB 0.130 38.695 38.487 0.130 0.000 1.018 23 N HN 0.311 nan 8.380 nan 0.000 0.423 24 R N 0.828 121.347 120.500 0.030 0.000 2.148 24 R HA -0.074 4.266 4.340 -0.000 0.000 0.227 24 R C 2.275 178.585 176.300 0.017 0.000 1.103 24 R CA 0.552 56.657 56.100 0.009 0.000 0.983 24 R CB -0.929 29.377 30.300 0.009 0.000 0.874 24 R HN 0.336 nan 8.270 nan 0.000 0.451 25 L N 0.996 122.253 121.223 0.056 0.000 1.989 25 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 25 L C 3.075 179.995 176.870 0.084 0.000 1.071 25 L CA 1.775 56.669 54.840 0.089 0.000 0.749 25 L CB -0.577 41.549 42.059 0.112 0.000 0.890 25 L HN 0.169 nan 8.230 nan 0.000 0.431 26 R N -0.105 120.427 120.500 0.055 0.000 2.091 26 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 26 R C 2.404 178.607 176.300 -0.162 0.000 1.136 26 R CA 1.812 57.794 56.100 -0.197 0.000 0.959 26 R CB -0.150 29.788 30.300 -0.602 0.000 0.856 26 R HN 0.246 nan 8.270 nan 0.000 0.437 27 S N 0.185 115.817 115.700 -0.113 0.000 2.400 27 S HA -0.109 4.361 4.470 -0.000 0.000 0.232 27 S C 1.367 175.935 174.600 -0.054 0.000 1.025 27 S CA 1.378 59.531 58.200 -0.078 0.000 0.993 27 S CB -0.081 63.091 63.200 -0.047 0.000 0.808 27 S HN 0.443 nan 8.310 nan 0.000 0.478 28 R N 0.509 120.986 120.500 -0.038 0.000 2.509 28 R HA 0.184 4.524 4.340 -0.000 0.000 0.300 28 R C -0.375 175.913 176.300 -0.021 0.000 0.985 28 R CA 0.135 56.222 56.100 -0.022 0.000 1.092 28 R CB 0.179 30.474 30.300 -0.009 0.000 1.237 28 R HN 0.116 nan 8.270 nan 0.000 0.546 29 D N 1.274 121.651 120.400 -0.037 0.000 2.751 29 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 29 D C -0.942 175.359 176.300 0.002 0.000 1.149 29 D CA 0.655 54.633 54.000 -0.038 0.000 0.682 29 D CB -0.940 39.836 40.800 -0.040 0.000 1.068 29 D HN 0.310 nan 8.370 nan 0.000 0.429 30 I N 0.854 121.449 120.570 0.042 0.000 2.312 30 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 30 I C 1.589 177.799 176.117 0.155 0.000 1.031 30 I CA -0.478 60.863 61.300 0.069 0.000 1.293 30 I CB 0.873 38.901 38.000 0.047 0.000 1.403 30 I HN 0.206 nan 8.210 nan 0.000 0.484 31 L N 4.011 125.297 121.223 0.106 0.000 4.696 31 L HA -0.191 4.149 4.340 -0.000 0.000 0.425 31 L C 0.603 177.623 176.870 0.250 0.000 1.115 31 L CA 0.415 55.326 54.840 0.119 0.000 0.996 31 L CB -1.591 40.496 42.059 0.047 0.000 2.077 31 L HN 0.838 nan 8.230 nan 0.000 0.792 32 T N -2.674 111.987 114.554 0.178 0.000 2.888 32 T HA 0.322 4.672 4.350 -0.000 0.000 0.301 32 T C 0.700 175.406 174.700 0.009 0.000 1.001 32 T CA 0.119 62.221 62.100 0.004 0.000 1.147 32 T CB 1.004 69.769 68.868 -0.172 0.000 0.931 32 T HN 0.330 nan 8.240 nan 0.000 0.541 33 D N 1.113 121.507 120.400 -0.010 0.000 2.513 33 D HA 0.329 4.969 4.640 -0.000 0.000 0.222 33 D C -0.109 176.150 176.300 -0.068 0.000 1.210 33 D CA -0.388 53.590 54.000 -0.038 0.000 0.825 33 D CB 0.232 40.999 40.800 -0.054 0.000 1.037 33 D HN 0.473 nan 8.370 nan 0.000 0.506 34 V N 0.414 120.294 119.914 -0.057 0.000 2.924 34 V HA 0.342 4.462 4.120 -0.000 0.000 0.300 34 V C -1.525 174.584 176.094 0.025 0.000 1.227 34 V CA -0.849 61.442 62.300 -0.014 0.000 0.954 34 V CB 2.427 34.227 31.823 -0.038 0.000 1.055 34 V HN -0.033 nan 8.190 nan 0.000 0.429 35 V N 6.788 126.738 119.914 0.059 0.000 2.370 35 V HA 0.519 4.639 4.120 -0.000 0.000 0.279 35 V C -0.084 176.090 176.094 0.132 0.000 1.029 35 V CA -0.670 61.681 62.300 0.085 0.000 0.870 35 V CB 1.485 33.341 31.823 0.055 0.000 0.984 35 V HN 0.596 nan 8.190 nan 0.000 0.451 36 I N 5.655 126.339 120.570 0.189 0.000 2.312 36 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 36 I C 0.068 176.308 176.117 0.205 0.000 1.031 36 I CA -0.269 61.136 61.300 0.176 0.000 1.293 36 I CB 1.241 39.318 38.000 0.128 0.000 1.403 36 I HN 0.270 nan 8.210 nan 0.000 0.484 37 V N 7.789 127.772 119.914 0.114 0.000 2.333 37 V HA 0.302 4.421 4.120 -0.000 0.000 0.274 37 V C 0.214 176.349 176.094 0.069 0.000 1.028 37 V CA -0.587 61.773 62.300 0.101 0.000 0.851 37 V CB 1.796 33.654 31.823 0.058 0.000 1.000 37 V HN 0.430 nan 8.190 nan 0.000 0.456 38 V N 4.678 124.677 119.914 0.142 0.000 2.284 38 V HA 0.474 4.594 4.120 -0.000 0.000 0.274 38 V C 0.696 176.853 176.094 0.105 0.000 1.023 38 V CA 0.338 62.697 62.300 0.098 0.000 0.808 38 V CB 0.252 32.162 31.823 0.145 0.000 1.035 38 V HN 1.093 nan 8.190 nan 0.000 0.445 39 S N 3.436 119.160 115.700 0.040 0.000 4.155 39 S HA -0.316 4.154 4.470 -0.000 0.000 0.604 39 S C 1.705 176.322 174.600 0.028 0.000 1.871 39 S CA 1.860 60.076 58.200 0.027 0.000 4.248 39 S CB -0.640 62.581 63.200 0.034 0.000 0.206 39 S HN 0.783 nan 8.310 nan 0.000 0.460 40 R N 1.730 122.248 120.500 0.030 0.000 2.225 40 R HA 0.190 4.530 4.340 -0.000 0.000 0.194 40 R C 0.128 176.425 176.300 -0.005 0.000 0.957 40 R CA 0.189 56.295 56.100 0.011 0.000 1.042 40 R CB 0.099 30.401 30.300 0.003 0.000 1.004 40 R HN 0.593 nan 8.270 nan 0.000 0.509 41 E N 1.839 122.042 120.200 0.004 0.000 2.415 41 E HA -0.043 4.307 4.350 -0.000 0.000 0.262 41 E C -0.409 176.091 176.600 -0.166 0.000 1.038 41 E CA 0.636 56.971 56.400 -0.107 0.000 0.921 41 E CB 0.560 30.207 29.700 -0.088 0.000 0.950 41 E HN 0.152 nan 8.360 nan 0.000 0.438 42 Q N 0.991 120.560 119.800 -0.385 0.000 2.345 42 Q HA 0.540 4.880 4.340 -0.000 0.000 0.268 42 Q C -1.200 174.430 176.000 -0.617 0.000 1.054 42 Q CA -0.569 55.064 55.803 -0.283 0.000 0.835 42 Q CB 1.494 30.142 28.738 -0.149 0.000 1.339 42 Q HN 0.344 nan 8.270 nan 0.000 0.447 43 F N 0.709 120.707 119.950 0.080 0.000 2.562 43 F HA 0.424 4.951 4.527 -0.000 0.000 0.319 43 F C -0.146 175.693 175.800 0.065 0.000 1.154 43 F CA -0.968 57.102 58.000 0.116 0.000 0.931 43 F CB 1.382 40.562 39.000 0.300 0.000 1.198 43 F HN 0.171 nan 8.300 nan 0.000 0.444 44 R N 2.276 122.849 120.500 0.122 0.000 2.349 44 R HA 0.898 5.238 4.340 -0.000 0.000 0.299 44 R C -0.342 175.929 176.300 -0.047 0.000 1.027 44 R CA -0.479 55.629 56.100 0.013 0.000 0.958 44 R CB 1.661 31.928 30.300 -0.055 0.000 1.047 44 R HN 0.850 nan 8.270 nan 0.000 0.468 45 A N 1.925 124.687 122.820 -0.097 0.000 2.524 45 A HA 0.531 4.851 4.320 -0.000 0.000 0.303 45 A C -1.555 175.867 177.584 -0.270 0.000 1.195 45 A CA -0.823 51.103 52.037 -0.184 0.000 0.651 45 A CB 1.130 20.174 19.000 0.072 0.000 1.323 45 A HN 0.809 nan 8.150 nan 0.000 0.479 46 H N 0.718 119.864 119.070 0.126 0.000 2.476 46 H HA 0.391 4.947 4.556 -0.000 0.000 0.328 46 H C 0.629 175.911 175.328 -0.076 0.000 1.073 46 H CA -0.648 55.412 56.048 0.019 0.000 1.229 46 H CB 1.646 31.449 29.762 0.068 0.000 1.432 46 H HN 0.644 nan 8.280 nan 0.000 0.477 47 K N 1.095 121.414 120.400 -0.135 0.000 2.089 47 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 47 K C 1.732 178.269 176.600 -0.105 0.000 1.048 47 K CA 2.126 58.199 56.287 -0.357 0.000 0.926 47 K CB -0.142 31.863 32.500 -0.826 0.000 0.714 47 K HN 0.708 nan 8.250 nan 0.000 0.448 48 T N -0.845 113.682 114.554 -0.045 0.000 2.867 48 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 48 T C 2.115 176.819 174.700 0.007 0.000 1.057 48 T CA 1.000 63.094 62.100 -0.010 0.000 1.136 48 T CB -0.463 68.386 68.868 -0.031 0.000 0.874 48 T HN -0.060 nan 8.240 nan 0.000 0.466 49 V N 1.983 121.894 119.914 -0.005 0.000 2.323 49 V HA -0.040 4.079 4.120 -0.000 0.000 0.244 49 V C 2.762 178.822 176.094 -0.056 0.000 1.041 49 V CA 1.233 63.472 62.300 -0.102 0.000 1.025 49 V CB -0.924 30.735 31.823 -0.273 0.000 0.656 49 V HN 0.416 nan 8.190 nan 0.000 0.451 50 L N -0.653 120.570 121.223 -0.000 0.000 1.997 50 L HA -0.304 4.036 4.340 -0.000 0.000 0.216 50 L C 2.592 179.611 176.870 0.249 0.000 1.074 50 L CA 2.181 57.068 54.840 0.077 0.000 0.763 50 L CB -0.662 41.300 42.059 -0.163 0.000 0.890 50 L HN 0.324 nan 8.230 nan 0.000 0.434 51 M N -0.800 118.960 119.600 0.267 0.000 2.374 51 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 51 M C 2.199 178.651 176.300 0.254 0.000 1.067 51 M CA 1.474 56.985 55.300 0.351 0.000 1.103 51 M CB -0.383 32.427 32.600 0.350 0.000 1.402 51 M HN 0.296 nan 8.290 nan 0.000 0.444 52 A N -1.310 121.592 122.820 0.137 0.000 2.169 52 A HA -0.022 4.298 4.320 -0.000 0.000 0.212 52 A C 2.011 179.632 177.584 0.061 0.000 1.153 52 A CA 0.642 52.720 52.037 0.069 0.000 0.756 52 A CB -0.479 18.523 19.000 0.003 0.000 0.813 52 A HN 0.570 nan 8.150 nan 0.000 0.471 53 C N -1.420 117.941 119.300 0.102 0.000 2.563 53 C HA 0.343 4.803 4.460 -0.000 0.000 0.346 53 C C 1.361 176.469 174.990 0.196 0.000 1.334 53 C CA 0.654 59.749 59.018 0.130 0.000 1.938 53 C CB -0.187 27.611 27.740 0.096 0.000 2.445 53 C HN 0.517 nan 8.230 nan 0.000 0.541 54 S N -0.035 115.807 115.700 0.237 0.000 2.561 54 S HA 0.524 4.994 4.470 -0.000 0.000 0.303 54 S C 0.861 175.564 174.600 0.173 0.000 1.110 54 S CA 0.344 58.669 58.200 0.208 0.000 1.034 54 S CB 1.449 64.813 63.200 0.272 0.000 1.010 54 S HN 0.451 nan 8.310 nan 0.000 0.482 55 G N 3.491 112.339 108.800 0.081 0.000 2.442 55 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 55 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 55 G C 1.170 176.093 174.900 0.039 0.000 1.141 55 G CA 1.096 46.230 45.100 0.055 0.000 0.763 55 G HN 0.724 nan 8.290 nan 0.000 0.554 56 L N -0.212 120.949 121.223 -0.104 0.000 1.955 56 L HA 0.057 4.397 4.340 -0.000 0.000 0.213 56 L C 2.647 179.381 176.870 -0.226 0.000 1.072 56 L CA 1.845 56.514 54.840 -0.285 0.000 0.755 56 L CB -0.699 40.991 42.059 -0.616 0.000 0.888 56 L HN 0.261 nan 8.230 nan 0.000 0.432 57 F N -1.980 117.922 119.950 -0.080 0.000 2.202 57 F HA -0.285 4.242 4.527 -0.000 0.000 0.301 57 F C 2.372 178.154 175.800 -0.030 0.000 1.082 57 F CA 1.459 59.372 58.000 -0.145 0.000 1.313 57 F CB -0.520 38.526 39.000 0.075 0.000 1.024 57 F HN 0.238 nan 8.300 nan 0.000 0.495 58 Y N 1.031 121.443 120.300 0.186 0.000 2.053 58 Y HA -0.360 4.190 4.550 -0.000 0.000 0.277 58 Y C 2.594 178.542 175.900 0.080 0.000 1.159 58 Y CA 2.093 60.285 58.100 0.154 0.000 1.125 58 Y CB -0.759 37.761 38.460 0.101 0.000 0.969 58 Y HN -0.092 nan 8.280 nan 0.000 0.492 59 S N 0.713 116.477 115.700 0.107 0.000 2.370 59 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 59 S C 2.046 176.571 174.600 -0.125 0.000 1.033 59 S CA 1.703 59.894 58.200 -0.015 0.000 1.011 59 S CB -0.610 62.601 63.200 0.018 0.000 0.852 59 S HN 0.513 nan 8.310 nan 0.000 0.457 60 I N 0.288 120.737 120.570 -0.201 0.000 2.208 60 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 60 I C 1.747 177.727 176.117 -0.228 0.000 1.097 60 I CA 1.638 62.760 61.300 -0.298 0.000 1.363 60 I CB -0.378 37.312 38.000 -0.516 0.000 1.051 60 I HN 0.269 nan 8.210 nan 0.000 0.413 61 F N -0.259 119.675 119.950 -0.027 0.000 2.664 61 F HA -0.026 4.501 4.527 -0.000 0.000 0.296 61 F C 2.326 178.039 175.800 -0.146 0.000 1.125 61 F CA 0.281 58.244 58.000 -0.062 0.000 1.444 61 F CB -0.217 38.761 39.000 -0.036 0.000 1.114 61 F HN -0.091 nan 8.300 nan 0.000 0.576 62 T N -1.184 113.302 114.554 -0.113 0.000 3.118 62 T HA -0.105 4.245 4.350 -0.000 0.000 0.260 62 T C 0.411 175.068 174.700 -0.071 0.000 1.139 62 T CA 0.560 62.548 62.100 -0.187 0.000 1.085 62 T CB -0.341 68.283 68.868 -0.406 0.000 0.934 62 T HN 0.033 nan 8.240 nan 0.000 0.518 63 D N 2.291 122.670 120.400 -0.035 0.000 2.359 63 D HA 0.041 4.681 4.640 -0.000 0.000 0.230 63 D C 1.144 177.450 176.300 0.011 0.000 1.118 63 D CA -0.377 53.614 54.000 -0.015 0.000 0.844 63 D CB 1.045 41.829 40.800 -0.026 0.000 1.059 63 D HN 0.118 nan 8.370 nan 0.000 0.493 64 Q N 4.584 124.389 119.800 0.009 0.000 2.515 64 Q HA -0.090 4.250 4.340 -0.000 0.000 0.214 64 Q C 0.475 176.486 176.000 0.019 0.000 0.971 64 Q CA 0.091 55.904 55.803 0.017 0.000 0.952 64 Q CB 0.024 28.769 28.738 0.011 0.000 0.999 64 Q HN 0.422 nan 8.270 nan 0.000 0.524 65 L N -0.100 121.133 121.223 0.017 0.000 2.558 65 L HA 0.227 4.567 4.340 -0.000 0.000 0.225 65 L C 0.797 177.684 176.870 0.029 0.000 1.128 65 L CA 1.130 55.981 54.840 0.018 0.000 0.868 65 L CB -0.024 42.041 42.059 0.011 0.000 1.006 65 L HN 0.174 nan 8.230 nan 0.000 0.454 66 K N -2.250 118.175 120.400 0.043 0.000 2.598 66 K HA 0.152 4.472 4.320 -0.000 0.000 0.214 66 K C 1.731 178.414 176.600 0.138 0.000 1.575 66 K CA -0.236 56.092 56.287 0.069 0.000 1.042 66 K CB 0.677 33.198 32.500 0.035 0.000 1.338 66 K HN -0.149 nan 8.250 nan 0.000 0.590 67 R N 1.643 122.218 120.500 0.124 0.000 2.133 67 R HA -0.135 4.205 4.340 -0.000 0.000 0.247 67 R C 0.578 176.946 176.300 0.114 0.000 1.151 67 R CA 1.854 58.046 56.100 0.154 0.000 0.971 67 R CB -0.066 30.277 30.300 0.073 0.000 0.866 67 R HN 0.155 nan 8.270 nan 0.000 0.447 68 N N 0.128 118.874 118.700 0.076 0.000 2.461 68 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 68 N C -0.067 175.477 175.510 0.057 0.000 1.134 68 N CA 0.198 53.275 53.050 0.046 0.000 0.878 68 N CB 0.135 38.641 38.487 0.031 0.000 0.972 68 N HN 0.101 nan 8.380 nan 0.000 0.456 69 L N 1.480 122.765 121.223 0.104 0.000 2.410 69 L HA 0.053 4.393 4.340 -0.000 0.000 0.273 69 L C 1.476 178.411 176.870 0.107 0.000 1.152 69 L CA 0.467 55.374 54.840 0.111 0.000 0.855 69 L CB 0.998 43.142 42.059 0.142 0.000 1.129 69 L HN 0.145 nan 8.230 nan 0.000 0.463 70 S N 2.187 117.929 115.700 0.070 0.000 2.535 70 S HA 0.123 4.593 4.470 -0.000 0.000 0.214 70 S C 0.251 174.896 174.600 0.076 0.000 0.980 70 S CA -0.387 57.844 58.200 0.052 0.000 0.907 70 S CB 0.280 63.493 63.200 0.022 0.000 0.790 70 S HN 0.299 nan 8.310 nan 0.000 0.510 71 V N 3.069 123.038 119.914 0.091 0.000 2.448 71 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 71 V C -0.798 175.368 176.094 0.120 0.000 1.025 71 V CA -0.805 61.550 62.300 0.092 0.000 0.859 71 V CB 1.495 33.354 31.823 0.060 0.000 0.988 71 V HN 0.342 nan 8.190 nan 0.000 0.431 72 I N 4.164 124.815 120.570 0.136 0.000 2.439 72 I HA 0.408 4.578 4.170 -0.000 0.000 0.285 72 I C -0.433 175.741 176.117 0.095 0.000 1.021 72 I CA -0.596 60.783 61.300 0.131 0.000 1.091 72 I CB 2.001 40.119 38.000 0.198 0.000 1.242 72 I HN 0.598 nan 8.210 nan 0.000 0.439 73 N N 7.176 125.913 118.700 0.062 0.000 2.422 73 N HA 0.380 5.120 4.740 -0.000 0.000 0.264 73 N C -0.297 175.232 175.510 0.032 0.000 1.063 73 N CA -0.443 52.630 53.050 0.039 0.000 0.959 73 N CB 2.188 40.692 38.487 0.027 0.000 1.087 73 N HN 0.459 nan 8.380 nan 0.000 0.483 74 L N 1.050 122.278 121.223 0.009 0.000 2.397 74 L HA 0.085 4.425 4.340 -0.000 0.000 0.271 74 L C 1.124 177.971 176.870 -0.038 0.000 1.148 74 L CA -0.525 54.321 54.840 0.010 0.000 0.825 74 L CB 0.516 42.535 42.059 -0.067 0.000 1.117 74 L HN 0.428 nan 8.230 nan 0.000 0.456 75 D N 4.748 125.117 120.400 -0.052 0.000 2.923 75 D HA -0.104 4.536 4.640 -0.000 0.000 0.220 75 D C -1.560 174.632 176.300 -0.181 0.000 1.099 75 D CA -0.663 53.243 54.000 -0.155 0.000 0.807 75 D CB 1.242 41.843 40.800 -0.332 0.000 1.155 75 D HN 0.277 nan 8.370 nan 0.000 0.524 76 P HA -0.165 nan 4.420 nan 0.000 0.218 76 P C 0.987 178.231 177.300 -0.093 0.000 1.146 76 P CA 0.998 64.052 63.100 -0.078 0.000 0.813 76 P CB 0.247 31.917 31.700 -0.051 0.000 0.778 77 E N -0.869 119.252 120.200 -0.132 0.000 2.338 77 E HA -0.062 4.288 4.350 -0.000 0.000 0.197 77 E C 0.672 177.184 176.600 -0.148 0.000 1.007 77 E CA 0.257 56.580 56.400 -0.128 0.000 0.849 77 E CB -0.473 29.146 29.700 -0.135 0.000 0.774 77 E HN 0.055 nan 8.360 nan 0.000 0.506 78 I N 1.768 122.215 120.570 -0.205 0.000 2.575 78 I HA 0.015 4.185 4.170 -0.000 0.000 0.285 78 I C 0.485 176.564 176.117 -0.062 0.000 1.085 78 I CA 0.041 61.234 61.300 -0.180 0.000 1.403 78 I CB 0.614 38.450 38.000 -0.272 0.000 1.409 78 I HN 0.129 nan 8.210 nan 0.000 0.557 79 N N 7.724 126.416 118.700 -0.014 0.000 2.462 79 N HA 0.183 4.923 4.740 -0.000 0.000 0.242 79 N C -1.964 173.602 175.510 0.092 0.000 1.010 79 N CA -1.455 51.615 53.050 0.032 0.000 0.939 79 N CB 1.825 40.325 38.487 0.021 0.000 1.127 79 N HN 0.196 nan 8.380 nan 0.000 0.509 80 P HA -0.250 nan 4.420 nan 0.000 0.219 80 P C 0.933 178.372 177.300 0.231 0.000 1.158 80 P CA 1.422 64.674 63.100 0.253 0.000 0.895 80 P CB 0.236 32.096 31.700 0.266 0.000 0.792 81 E N -1.027 119.267 120.200 0.156 0.000 2.160 81 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 81 E C 2.039 178.680 176.600 0.068 0.000 0.991 81 E CA 1.414 57.883 56.400 0.115 0.000 0.810 81 E CB -0.750 28.997 29.700 0.078 0.000 0.742 81 E HN 0.229 nan 8.360 nan 0.000 0.466 82 G N -0.322 108.515 108.800 0.062 0.000 2.603 82 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.214 82 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.214 82 G C 1.180 176.091 174.900 0.019 0.000 1.140 82 G CA 0.022 45.139 45.100 0.028 0.000 0.800 82 G HN 0.297 nan 8.290 nan 0.000 0.533 83 F N 1.838 121.731 119.950 -0.095 0.000 2.128 83 F HA 0.019 4.546 4.527 -0.000 0.000 0.295 83 F C 2.271 177.930 175.800 -0.235 0.000 1.100 83 F CA 1.350 59.246 58.000 -0.172 0.000 1.260 83 F CB -0.266 38.557 39.000 -0.294 0.000 1.009 83 F HN 0.104 nan 8.300 nan 0.000 0.476 84 N N 1.038 119.553 118.700 -0.310 0.000 2.094 84 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 84 N C 1.997 177.408 175.510 -0.164 0.000 1.023 84 N CA 2.103 55.009 53.050 -0.240 0.000 0.857 84 N CB -0.350 38.193 38.487 0.093 0.000 1.013 84 N HN 0.393 nan 8.380 nan 0.000 0.426 85 I N 0.821 121.332 120.570 -0.099 0.000 2.361 85 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 85 I C 2.122 178.203 176.117 -0.060 0.000 1.133 85 I CA 0.607 61.873 61.300 -0.056 0.000 1.413 85 I CB 0.005 37.980 38.000 -0.042 0.000 1.073 85 I HN 0.130 nan 8.210 nan 0.000 0.424 86 L N -0.979 120.149 121.223 -0.158 0.000 2.131 86 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 86 L C 2.350 179.162 176.870 -0.096 0.000 1.087 86 L CA 0.456 55.244 54.840 -0.088 0.000 0.767 86 L CB -0.393 41.595 42.059 -0.118 0.000 0.917 86 L HN 0.204 nan 8.230 nan 0.000 0.441 87 L N 0.289 121.272 121.223 -0.400 0.000 1.971 87 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 87 L C 2.054 178.943 176.870 0.033 0.000 1.072 87 L CA 2.005 56.700 54.840 -0.242 0.000 0.758 87 L CB -0.720 41.090 42.059 -0.414 0.000 0.889 87 L HN 0.231 nan 8.230 nan 0.000 0.433 88 D N -1.201 119.202 120.400 0.006 0.000 2.158 88 D HA -0.272 4.368 4.640 -0.000 0.000 0.197 88 D C 2.016 178.370 176.300 0.089 0.000 0.995 88 D CA 1.655 55.695 54.000 0.067 0.000 0.846 88 D CB -0.367 40.460 40.800 0.046 0.000 0.941 88 D HN 0.463 nan 8.370 nan 0.000 0.456 89 F N 0.691 120.624 119.950 -0.028 0.000 2.186 89 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 89 F C 2.205 177.998 175.800 -0.013 0.000 1.090 89 F CA 1.061 59.045 58.000 -0.027 0.000 1.307 89 F CB -0.274 38.691 39.000 -0.059 0.000 1.019 89 F HN -0.157 nan 8.300 nan 0.000 0.489 90 M N -0.991 118.435 119.600 -0.291 0.000 2.080 90 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 90 M C 1.807 177.849 176.300 -0.429 0.000 1.068 90 M CA 1.946 56.995 55.300 -0.419 0.000 1.109 90 M CB -0.774 31.701 32.600 -0.209 0.000 1.342 90 M HN 0.172 nan 8.290 nan 0.000 0.405 91 Y N -0.531 119.662 120.300 -0.179 0.000 2.546 91 Y HA -0.059 4.491 4.550 -0.000 0.000 0.287 91 Y C 2.352 178.177 175.900 -0.124 0.000 1.158 91 Y CA 1.223 59.254 58.100 -0.115 0.000 1.307 91 Y CB 0.040 38.467 38.460 -0.056 0.000 1.036 91 Y HN 0.396 nan 8.280 nan 0.000 0.532 92 T N -7.792 106.722 114.554 -0.066 0.000 3.028 92 T HA 0.172 4.522 4.350 -0.000 0.000 0.262 92 T C 0.948 175.588 174.700 -0.100 0.000 0.916 92 T CA 0.526 62.598 62.100 -0.047 0.000 0.873 92 T CB -0.108 68.768 68.868 0.014 0.000 1.232 92 T HN -0.055 nan 8.240 nan 0.000 0.529 93 S N 0.326 115.871 115.700 -0.258 0.000 2.857 93 S HA -0.137 4.333 4.470 -0.000 0.000 0.268 93 S C 0.157 174.835 174.600 0.130 0.000 1.297 93 S CA 0.763 58.855 58.200 -0.181 0.000 1.280 93 S CB -1.070 62.089 63.200 -0.069 0.000 1.562 93 S HN 0.781 nan 8.310 nan 0.000 0.661 94 R N 0.460 121.057 120.500 0.161 0.000 2.337 94 R HA 0.481 4.821 4.340 -0.000 0.000 0.319 94 R C -0.921 175.524 176.300 0.241 0.000 0.954 94 R CA -0.698 55.516 56.100 0.190 0.000 0.840 94 R CB 1.053 31.404 30.300 0.085 0.000 1.164 94 R HN 0.090 nan 8.270 nan 0.000 0.472 95 L N 3.560 124.889 121.223 0.177 0.000 2.325 95 L HA 0.165 4.504 4.340 -0.000 0.000 0.284 95 L C -0.346 176.481 176.870 -0.072 0.000 1.089 95 L CA 0.193 55.022 54.840 -0.019 0.000 0.836 95 L CB 0.442 42.361 42.059 -0.232 0.000 1.184 95 L HN 0.521 nan 8.230 nan 0.000 0.444 96 N N 5.702 124.370 118.700 -0.053 0.000 2.868 96 N HA 0.254 4.994 4.740 -0.000 0.000 0.252 96 N C -0.966 174.483 175.510 -0.102 0.000 1.130 96 N CA -0.316 52.697 53.050 -0.063 0.000 1.026 96 N CB 0.293 38.769 38.487 -0.018 0.000 1.335 96 N HN 0.481 nan 8.380 nan 0.000 0.516 97 L N 2.337 123.447 121.223 -0.188 0.000 2.342 97 L HA 0.287 4.627 4.340 -0.000 0.000 0.285 97 L C 0.975 177.785 176.870 -0.099 0.000 1.095 97 L CA -0.135 54.568 54.840 -0.229 0.000 0.843 97 L CB 0.108 41.830 42.059 -0.561 0.000 1.201 97 L HN 0.318 nan 8.230 nan 0.000 0.445 98 R N 1.685 122.170 120.500 -0.025 0.000 2.607 98 R HA 0.212 4.552 4.340 -0.000 0.000 0.261 98 R C 0.839 177.183 176.300 0.074 0.000 1.051 98 R CA -0.670 55.451 56.100 0.035 0.000 1.110 98 R CB 1.317 31.633 30.300 0.026 0.000 1.158 98 R HN 0.585 nan 8.270 nan 0.000 0.543 99 E N 0.397 120.648 120.200 0.085 0.000 2.047 99 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 99 E C 1.540 178.174 176.600 0.055 0.000 0.987 99 E CA 1.368 57.818 56.400 0.082 0.000 0.799 99 E CB -0.144 29.593 29.700 0.061 0.000 0.752 99 E HN 0.809 nan 8.360 nan 0.000 0.449 100 G N 0.701 109.525 108.800 0.041 0.000 2.956 100 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.207 100 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.207 100 G C 0.748 175.664 174.900 0.027 0.000 1.162 100 G CA 0.772 45.890 45.100 0.030 0.000 0.796 100 G HN 0.315 nan 8.290 nan 0.000 0.527 101 N N -1.166 117.551 118.700 0.028 0.000 2.011 101 N HA 0.037 4.777 4.740 -0.000 0.000 0.228 101 N C 1.344 176.860 175.510 0.009 0.000 1.378 101 N CA -0.263 52.797 53.050 0.017 0.000 0.852 101 N CB -0.444 38.051 38.487 0.013 0.000 1.111 101 N HN 0.151 nan 8.380 nan 0.000 0.497 102 I N -0.165 120.418 120.570 0.022 0.000 2.530 102 I HA -0.115 4.055 4.170 -0.000 0.000 0.257 102 I C 1.498 177.622 176.117 0.013 0.000 1.179 102 I CA 1.107 62.416 61.300 0.016 0.000 1.440 102 I CB 0.071 38.122 38.000 0.084 0.000 1.087 102 I HN 0.133 nan 8.210 nan 0.000 0.440 103 M N 0.533 120.144 119.600 0.019 0.000 2.160 103 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 103 M C 2.512 178.813 176.300 0.002 0.000 1.073 103 M CA 1.861 57.168 55.300 0.011 0.000 1.142 103 M CB -1.225 31.383 32.600 0.013 0.000 1.358 103 M HN 0.412 nan 8.290 nan 0.000 0.422 104 A N -0.338 122.483 122.820 0.003 0.000 1.917 104 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 104 A C 2.337 179.919 177.584 -0.004 0.000 1.182 104 A CA 2.059 54.098 52.037 0.002 0.000 0.633 104 A CB -1.099 17.907 19.000 0.011 0.000 0.819 104 A HN 0.313 nan 8.150 nan 0.000 0.448 105 V N -0.359 119.544 119.914 -0.019 0.000 2.261 105 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 105 V C 2.605 178.669 176.094 -0.050 0.000 1.047 105 V CA 2.418 64.691 62.300 -0.046 0.000 1.015 105 V CB -0.644 31.129 31.823 -0.083 0.000 0.642 105 V HN 0.737 nan 8.190 nan 0.000 0.446 106 M N -0.020 119.554 119.600 -0.044 0.000 2.117 106 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 106 M C 2.095 178.383 176.300 -0.020 0.000 1.065 106 M CA 2.267 57.542 55.300 -0.042 0.000 1.114 106 M CB -0.289 32.297 32.600 -0.023 0.000 1.361 106 M HN 0.331 nan 8.290 nan 0.000 0.408 107 A N -0.552 122.264 122.820 -0.007 0.000 1.930 107 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 107 A C 2.034 179.638 177.584 0.032 0.000 1.175 107 A CA 2.149 54.189 52.037 0.005 0.000 0.627 107 A CB -1.139 17.856 19.000 -0.009 0.000 0.815 107 A HN 0.589 nan 8.150 nan 0.000 0.443 108 T N 0.163 114.740 114.554 0.038 0.000 2.812 108 T HA 0.069 4.419 4.350 -0.000 0.000 0.264 108 T C 2.248 177.017 174.700 0.115 0.000 1.042 108 T CA 1.288 63.450 62.100 0.104 0.000 1.140 108 T CB -0.397 68.539 68.868 0.113 0.000 0.870 108 T HN 0.573 nan 8.240 nan 0.000 0.445 109 A N 1.508 124.343 122.820 0.026 0.000 1.908 109 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 109 A C 2.312 179.892 177.584 -0.005 0.000 1.181 109 A CA 1.795 53.818 52.037 -0.024 0.000 0.627 109 A CB -0.760 18.174 19.000 -0.110 0.000 0.818 109 A HN 0.483 nan 8.150 nan 0.000 0.445 110 M N -2.108 117.502 119.600 0.017 0.000 2.065 110 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 110 M C 2.156 178.496 176.300 0.067 0.000 1.069 110 M CA 2.342 57.660 55.300 0.030 0.000 1.110 110 M CB -0.347 32.275 32.600 0.036 0.000 1.328 110 M HN 0.561 nan 8.290 nan 0.000 0.405 111 Y N 0.850 121.122 120.300 -0.046 0.000 2.181 111 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 111 Y C 1.622 177.466 175.900 -0.093 0.000 1.146 111 Y CA 1.749 59.811 58.100 -0.064 0.000 1.164 111 Y CB -0.395 38.028 38.460 -0.062 0.000 0.982 111 Y HN 0.240 nan 8.280 nan 0.000 0.515 112 L N 0.559 121.712 121.223 -0.117 0.000 2.552 112 L HA -0.083 4.257 4.340 -0.000 0.000 0.227 112 L C 0.334 177.119 176.870 -0.141 0.000 1.146 112 L CA 0.719 55.426 54.840 -0.223 0.000 0.858 112 L CB -0.663 41.380 42.059 -0.028 0.000 0.969 112 L HN 0.271 nan 8.230 nan 0.000 0.451 113 Q N -0.237 119.507 119.800 -0.093 0.000 2.459 113 Q HA -0.198 4.142 4.340 -0.000 0.000 0.322 113 Q C -0.290 175.713 176.000 0.004 0.000 1.427 113 Q CA 0.639 56.415 55.803 -0.046 0.000 0.861 113 Q CB -1.736 26.965 28.738 -0.061 0.000 1.137 113 Q HN 0.500 nan 8.270 nan 0.000 0.394 114 M N 0.471 120.066 119.600 -0.009 0.000 2.325 114 M HA 0.172 4.652 4.480 -0.000 0.000 0.305 114 M C 0.676 176.902 176.300 -0.124 0.000 1.047 114 M CA -0.335 54.951 55.300 -0.023 0.000 0.981 114 M CB 1.022 33.580 32.600 -0.071 0.000 1.307 114 M HN 0.070 nan 8.290 nan 0.000 0.418 115 E N 1.186 121.404 120.200 0.031 0.000 2.072 115 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 115 E C 2.056 178.650 176.600 -0.011 0.000 0.982 115 E CA 1.560 57.969 56.400 0.015 0.000 0.803 115 E CB 0.051 29.785 29.700 0.056 0.000 0.755 115 E HN 0.645 nan 8.360 nan 0.000 0.453 116 H N -0.698 118.361 119.070 -0.019 0.000 2.489 116 H HA -0.058 4.497 4.556 -0.000 0.000 0.295 116 H C 1.841 177.128 175.328 -0.069 0.000 1.082 116 H CA 1.354 57.386 56.048 -0.025 0.000 1.295 116 H CB -0.728 29.034 29.762 -0.001 0.000 1.380 116 H HN 0.068 nan 8.280 nan 0.000 0.548 117 V N 1.040 120.580 119.914 -0.623 0.000 2.488 117 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 117 V C 2.989 178.920 176.094 -0.271 0.000 1.046 117 V CA 1.038 63.030 62.300 -0.514 0.000 1.053 117 V CB -0.356 31.090 31.823 -0.628 0.000 0.679 117 V HN 0.233 nan 8.190 nan 0.000 0.458 118 V N 0.569 120.370 119.914 -0.188 0.000 2.233 118 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 118 V C 2.331 178.390 176.094 -0.059 0.000 1.050 118 V CA 2.399 64.641 62.300 -0.097 0.000 1.010 118 V CB -0.794 30.994 31.823 -0.058 0.000 0.637 118 V HN 0.555 nan 8.190 nan 0.000 0.444 119 D N -0.025 120.350 120.400 -0.041 0.000 2.116 119 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 119 D C 2.223 178.522 176.300 -0.002 0.000 0.998 119 D CA 2.074 56.070 54.000 -0.007 0.000 0.836 119 D CB -0.668 40.142 40.800 0.015 0.000 0.951 119 D HN 0.419 nan 8.370 nan 0.000 0.449 120 T N -0.160 114.376 114.554 -0.030 0.000 2.821 120 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 120 T C 2.184 176.883 174.700 -0.003 0.000 1.046 120 T CA 0.755 62.842 62.100 -0.022 0.000 1.139 120 T CB -0.443 68.374 68.868 -0.085 0.000 0.871 120 T HN 0.243 nan 8.240 nan 0.000 0.454 121 C N 0.877 120.150 119.300 -0.046 0.000 2.440 121 C HA 0.063 4.523 4.460 -0.000 0.000 0.278 121 C C 2.853 177.890 174.990 0.078 0.000 1.295 121 C CA 0.317 59.332 59.018 -0.004 0.000 1.738 121 C CB -0.875 26.832 27.740 -0.056 0.000 1.987 121 C HN 0.507 nan 8.230 nan 0.000 0.492 122 R N 1.010 121.536 120.500 0.043 0.000 2.070 122 R HA -0.092 4.248 4.340 -0.000 0.000 0.227 122 R C 2.273 178.613 176.300 0.066 0.000 1.147 122 R CA 1.319 57.445 56.100 0.045 0.000 0.924 122 R CB -0.292 30.021 30.300 0.021 0.000 0.827 122 R HN 0.444 nan 8.270 nan 0.000 0.431 123 K N -0.380 120.058 120.400 0.063 0.000 2.259 123 K HA -0.235 4.084 4.320 -0.000 0.000 0.206 123 K C 1.756 178.415 176.600 0.098 0.000 1.044 123 K CA 1.489 57.815 56.287 0.066 0.000 0.931 123 K CB -0.271 32.270 32.500 0.067 0.000 0.726 123 K HN 0.172 nan 8.250 nan 0.000 0.467 124 F N 1.523 121.460 119.950 -0.023 0.000 2.558 124 F HA 0.005 4.531 4.527 -0.000 0.000 0.298 124 F C 0.915 176.705 175.800 -0.017 0.000 1.119 124 F CA 0.274 58.261 58.000 -0.021 0.000 1.451 124 F CB 0.313 39.295 39.000 -0.030 0.000 1.091 124 F HN -0.137 nan 8.300 nan 0.000 0.563 125 I N 0.439 120.984 120.570 -0.042 0.000 2.212 125 I HA 0.117 4.287 4.170 -0.000 0.000 0.285 125 I C 0.811 176.858 176.117 -0.115 0.000 1.116 125 I CA 0.116 61.344 61.300 -0.119 0.000 1.644 125 I CB -0.470 37.506 38.000 -0.041 0.000 1.485 125 I HN 0.108 nan 8.210 nan 0.000 0.728 126 K N 2.483 122.776 120.400 -0.179 0.000 2.253 126 K HA 0.358 4.678 4.320 -0.000 0.000 0.225 126 K C 1.193 177.705 176.600 -0.146 0.000 1.037 126 K CA 0.428 56.638 56.287 -0.129 0.000 0.928 126 K CB 0.102 32.535 32.500 -0.113 0.000 1.057 126 K HN 0.523 nan 8.250 nan 0.000 0.462 127 A N 0.000 122.701 122.820 -0.198 0.000 2.254 127 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 127 A CA 0.000 51.926 52.037 -0.184 0.000 0.836 127 A CB 0.000 18.885 19.000 -0.192 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486