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 1pey_1_A DATA FIRST_RESID 3 DATA SEQUENCE NEKILIVDDQ SGIRILLNEV FNKEGYQTFQ AANGLQALDI VTKERPDLVL DATA SEQUENCE LDMKIPGMDG IEILKRMKVI DENIRVIIMT AYGELDMIQE SKELGALTHF DATA SEQUENCE AKPFDIDEIR DAVKKYLPL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.551 175.510 0.068 0.000 1.280 3 N CA 0.000 53.069 53.050 0.032 0.000 0.885 3 N CB 0.000 38.513 38.487 0.043 0.000 1.341 4 E N 1.620 121.865 120.200 0.076 0.000 2.316 4 E HA 0.232 4.582 4.350 -0.001 0.000 0.275 4 E C -0.659 176.086 176.600 0.242 0.000 1.029 4 E CA 0.076 56.575 56.400 0.165 0.000 0.871 4 E CB 0.940 30.780 29.700 0.234 0.000 1.022 4 E HN 0.270 nan 8.360 nan 0.000 0.418 5 K N 3.848 124.377 120.400 0.214 0.000 2.206 5 K HA 0.505 4.824 4.320 -0.001 0.000 0.264 5 K C -0.534 176.162 176.600 0.160 0.000 0.967 5 K CA -0.476 55.962 56.287 0.251 0.000 0.844 5 K CB 1.431 34.128 32.500 0.329 0.000 1.099 5 K HN 0.436 nan 8.250 nan 0.000 0.441 6 I N 3.665 124.316 120.570 0.136 0.000 2.466 6 I HA 0.239 4.408 4.170 -0.001 0.000 0.289 6 I C -1.193 174.990 176.117 0.111 0.000 1.026 6 I CA -1.201 60.087 61.300 -0.020 0.000 1.078 6 I CB 1.702 39.532 38.000 -0.285 0.000 1.249 6 I HN 0.357 nan 8.210 nan 0.000 0.429 7 L N 8.138 129.407 121.223 0.076 0.000 2.296 7 L HA 0.606 4.945 4.340 -0.001 0.000 0.286 7 L C -1.044 175.855 176.870 0.048 0.000 1.023 7 L CA -0.050 54.865 54.840 0.125 0.000 0.812 7 L CB 1.180 43.285 42.059 0.075 0.000 1.223 7 L HN 0.379 nan 8.230 nan 0.000 0.421 8 I N 6.131 126.747 120.570 0.078 0.000 2.307 8 I HA 0.358 4.528 4.170 -0.001 0.000 0.289 8 I C -0.556 175.605 176.117 0.072 0.000 1.021 8 I CA -0.196 61.142 61.300 0.064 0.000 1.224 8 I CB 1.569 39.625 38.000 0.093 0.000 1.376 8 I HN 0.295 nan 8.210 nan 0.000 0.470 9 V N 5.715 125.665 119.914 0.060 0.000 2.334 9 V HA 0.540 4.659 4.120 -0.001 0.000 0.281 9 V C -0.444 175.693 176.094 0.072 0.000 1.016 9 V CA -0.406 61.929 62.300 0.059 0.000 0.832 9 V CB 1.215 33.064 31.823 0.042 0.000 0.999 9 V HN 0.687 nan 8.190 nan 0.000 0.439 10 D N 3.153 123.597 120.400 0.074 0.000 2.878 10 D HA 0.105 4.745 4.640 -0.001 0.000 0.211 10 D C 0.068 176.407 176.300 0.066 0.000 1.271 10 D CA -0.276 53.773 54.000 0.082 0.000 0.845 10 D CB 2.589 43.456 40.800 0.111 0.000 1.679 10 D HN 0.627 nan 8.370 nan 0.000 0.536 11 D N 1.867 122.301 120.400 0.056 0.000 2.312 11 D HA -0.128 4.511 4.640 -0.001 0.000 0.211 11 D C -0.017 176.307 176.300 0.041 0.000 0.964 11 D CA 0.631 54.658 54.000 0.044 0.000 0.877 11 D CB 0.299 41.120 40.800 0.037 0.000 0.924 11 D HN 0.363 nan 8.370 nan 0.000 0.515 12 Q N 0.731 120.559 119.800 0.047 0.000 2.390 12 Q HA 0.278 4.617 4.340 -0.001 0.000 0.249 12 Q C 0.584 176.611 176.000 0.046 0.000 0.996 12 Q CA -0.396 55.431 55.803 0.040 0.000 0.899 12 Q CB 1.689 30.447 28.738 0.033 0.000 1.216 12 Q HN -0.045 nan 8.270 nan 0.000 0.465 13 S N 2.038 117.760 115.700 0.037 0.000 2.380 13 S HA -0.241 4.228 4.470 -0.001 0.000 0.229 13 S C 1.715 176.338 174.600 0.038 0.000 1.043 13 S CA 1.634 59.856 58.200 0.037 0.000 1.038 13 S CB -0.206 63.011 63.200 0.028 0.000 0.872 13 S HN 0.930 nan 8.310 nan 0.000 0.456 14 G N 1.610 110.428 108.800 0.030 0.000 2.511 14 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.216 14 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.216 14 G C 1.343 176.270 174.900 0.045 0.000 1.218 14 G CA 0.940 46.056 45.100 0.027 0.000 0.788 14 G HN 0.491 nan 8.290 nan 0.000 0.560 15 I N 0.182 120.785 120.570 0.056 0.000 2.226 15 I HA -0.152 4.018 4.170 -0.001 0.000 0.245 15 I C 2.901 179.101 176.117 0.139 0.000 1.100 15 I CA 1.197 62.561 61.300 0.107 0.000 1.374 15 I CB -0.250 37.813 38.000 0.105 0.000 1.057 15 I HN 0.144 nan 8.210 nan 0.000 0.413 16 R N 1.284 121.850 120.500 0.109 0.000 2.083 16 R HA -0.174 4.166 4.340 -0.001 0.000 0.237 16 R C 2.324 178.676 176.300 0.087 0.000 1.137 16 R CA 1.636 57.799 56.100 0.105 0.000 0.951 16 R CB -0.194 30.156 30.300 0.084 0.000 0.851 16 R HN 0.307 nan 8.270 nan 0.000 0.434 17 I N 0.897 121.506 120.570 0.065 0.000 2.315 17 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 17 I C 2.407 178.548 176.117 0.040 0.000 1.117 17 I CA 0.534 61.862 61.300 0.046 0.000 1.404 17 I CB -0.268 37.752 38.000 0.033 0.000 1.071 17 I HN 0.329 nan 8.210 nan 0.000 0.419 18 L N 1.052 122.305 121.223 0.049 0.000 1.970 18 L HA -0.236 4.103 4.340 -0.001 0.000 0.212 18 L C 2.507 179.383 176.870 0.008 0.000 1.071 18 L CA 2.182 57.043 54.840 0.035 0.000 0.751 18 L CB -0.830 41.271 42.059 0.071 0.000 0.889 18 L HN 0.223 nan 8.230 nan 0.000 0.432 19 L N 0.094 121.347 121.223 0.051 0.000 2.042 19 L HA -0.293 4.047 4.340 -0.001 0.000 0.210 19 L C 2.554 179.464 176.870 0.067 0.000 1.076 19 L CA 1.770 56.623 54.840 0.021 0.000 0.749 19 L CB -0.798 41.344 42.059 0.137 0.000 0.893 19 L HN 0.510 nan 8.230 nan 0.000 0.432 20 N N 0.171 118.933 118.700 0.103 0.000 2.061 20 N HA -0.282 4.457 4.740 -0.001 0.000 0.193 20 N C 1.883 177.429 175.510 0.060 0.000 1.030 20 N CA 1.921 55.037 53.050 0.110 0.000 0.856 20 N CB 0.090 38.618 38.487 0.068 0.000 1.023 20 N HN 0.285 nan 8.380 nan 0.000 0.424 21 E N 0.652 120.854 120.200 0.003 0.000 2.072 21 E HA -0.065 4.284 4.350 -0.001 0.000 0.191 21 E C 2.082 178.635 176.600 -0.077 0.000 0.985 21 E CA 0.802 57.187 56.400 -0.025 0.000 0.801 21 E CB -0.320 29.363 29.700 -0.029 0.000 0.750 21 E HN 0.191 nan 8.360 nan 0.000 0.452 22 V N 0.221 120.019 119.914 -0.194 0.000 2.282 22 V HA -0.258 3.861 4.120 -0.001 0.000 0.249 22 V C 2.015 177.878 176.094 -0.386 0.000 1.057 22 V CA 2.075 64.141 62.300 -0.390 0.000 1.032 22 V CB -0.633 30.750 31.823 -0.733 0.000 0.645 22 V HN 0.259 nan 8.190 nan 0.000 0.447 23 F N 0.253 120.208 119.950 0.009 0.000 2.512 23 F HA 0.051 4.578 4.527 -0.001 0.000 0.296 23 F C 2.129 178.016 175.800 0.144 0.000 1.110 23 F CA 1.073 59.117 58.000 0.072 0.000 1.446 23 F CB -0.879 38.084 39.000 -0.063 0.000 1.092 23 F HN 0.219 nan 8.300 nan 0.000 0.554 24 N N 0.785 119.591 118.700 0.176 0.000 2.171 24 N HA -0.143 4.596 4.740 -0.001 0.000 0.184 24 N C 1.689 177.242 175.510 0.072 0.000 1.021 24 N CA 1.267 54.382 53.050 0.108 0.000 0.854 24 N CB -0.066 38.446 38.487 0.041 0.000 0.994 24 N HN 0.072 nan 8.380 nan 0.000 0.426 25 K N -0.025 120.398 120.400 0.038 0.000 2.209 25 K HA -0.055 4.265 4.320 -0.001 0.000 0.204 25 K C 1.217 177.833 176.600 0.028 0.000 1.048 25 K CA 0.823 57.117 56.287 0.011 0.000 0.940 25 K CB 0.069 32.556 32.500 -0.021 0.000 0.729 25 K HN 0.286 nan 8.250 nan 0.000 0.451 26 E N -0.681 119.573 120.200 0.090 0.000 2.347 26 E HA -0.064 4.285 4.350 -0.001 0.000 0.196 26 E C 1.252 177.847 176.600 -0.008 0.000 1.008 26 E CA 0.918 57.386 56.400 0.113 0.000 0.852 26 E CB 0.503 30.416 29.700 0.354 0.000 0.783 26 E HN 0.540 nan 8.360 nan 0.000 0.505 27 G N 0.092 108.896 108.800 0.006 0.000 2.192 27 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.193 27 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.193 27 G C -0.067 174.760 174.900 -0.123 0.000 0.999 27 G CA -0.168 44.874 45.100 -0.097 0.000 0.659 27 G HN 0.173 nan 8.290 nan 0.000 0.503 28 Y N 0.771 121.098 120.300 0.045 0.000 2.314 28 Y HA 0.529 5.079 4.550 -0.001 0.000 0.334 28 Y C 0.990 176.886 175.900 -0.007 0.000 1.266 28 Y CA 0.112 58.232 58.100 0.034 0.000 1.391 28 Y CB 0.687 39.182 38.460 0.058 0.000 1.306 28 Y HN 0.199 nan 8.280 nan 0.000 0.558 29 Q N 2.166 122.055 119.800 0.148 0.000 2.322 29 Q HA 0.291 4.630 4.340 -0.001 0.000 0.256 29 Q C -0.748 175.176 176.000 -0.127 0.000 0.960 29 Q CA -0.608 55.177 55.803 -0.030 0.000 0.934 29 Q CB 0.617 29.361 28.738 0.011 0.000 1.200 29 Q HN 0.805 nan 8.270 nan 0.000 0.435 30 T N 0.617 114.996 114.554 -0.291 0.000 2.945 30 T HA 0.725 5.075 4.350 -0.001 0.000 0.286 30 T C -0.556 173.750 174.700 -0.657 0.000 1.025 30 T CA -0.532 61.406 62.100 -0.270 0.000 1.039 30 T CB 0.822 69.659 68.868 -0.052 0.000 1.068 30 T HN 0.376 nan 8.240 nan 0.000 0.497 31 F N -0.334 119.638 119.950 0.036 0.000 2.613 31 F HA 0.581 5.108 4.527 -0.001 0.000 0.310 31 F C 0.063 175.879 175.800 0.028 0.000 1.085 31 F CA -0.985 57.032 58.000 0.028 0.000 0.945 31 F CB 2.607 41.617 39.000 0.017 0.000 1.298 31 F HN 0.564 nan 8.300 nan 0.000 0.455 32 Q N 1.105 121.032 119.800 0.211 0.000 2.397 32 Q HA 0.884 5.223 4.340 -0.001 0.000 0.275 32 Q C -1.427 174.638 176.000 0.108 0.000 1.090 32 Q CA -1.322 54.559 55.803 0.130 0.000 0.809 32 Q CB 3.095 31.888 28.738 0.091 0.000 1.362 32 Q HN 0.772 nan 8.270 nan 0.000 0.431 33 A N 0.354 123.223 122.820 0.082 0.000 2.520 33 A HA 0.762 5.081 4.320 -0.001 0.000 0.298 33 A C -0.572 177.044 177.584 0.053 0.000 1.051 33 A CA -0.197 51.876 52.037 0.060 0.000 0.690 33 A CB 1.517 20.545 19.000 0.048 0.000 1.281 33 A HN 0.770 nan 8.150 nan 0.000 0.402 34 A N 1.409 124.255 122.820 0.044 0.000 2.252 34 A HA 0.460 4.779 4.320 -0.001 0.000 0.213 34 A C 0.487 178.092 177.584 0.035 0.000 1.188 34 A CA 1.106 53.168 52.037 0.041 0.000 0.863 34 A CB -0.368 18.653 19.000 0.036 0.000 0.893 34 A HN 1.305 nan 8.150 nan 0.000 0.495 35 N N -4.042 114.676 118.700 0.030 0.000 3.039 35 N HA 0.424 5.164 4.740 -0.001 0.000 0.257 35 N C 0.883 176.405 175.510 0.020 0.000 1.497 35 N CA -0.042 53.023 53.050 0.024 0.000 0.861 35 N CB 0.128 38.627 38.487 0.020 0.000 1.479 35 N HN -0.103 nan 8.380 nan 0.000 0.547 36 G N -0.253 108.556 108.800 0.015 0.000 2.418 36 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.217 36 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.217 36 G C 1.014 175.916 174.900 0.004 0.000 1.158 36 G CA 0.702 45.808 45.100 0.009 0.000 0.771 36 G HN 0.419 nan 8.290 nan 0.000 0.545 37 L N -0.125 121.101 121.223 0.005 0.000 2.046 37 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 37 L C 3.192 180.063 176.870 0.000 0.000 1.077 37 L CA 1.350 56.190 54.840 0.001 0.000 0.747 37 L CB -0.500 41.561 42.059 0.003 0.000 0.896 37 L HN 0.296 nan 8.230 nan 0.000 0.432 38 Q N -0.320 119.484 119.800 0.006 0.000 2.084 38 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 38 Q C 2.446 178.447 176.000 0.001 0.000 0.978 38 Q CA 1.492 57.300 55.803 0.008 0.000 0.844 38 Q CB -0.284 28.466 28.738 0.021 0.000 0.898 38 Q HN 0.560 nan 8.270 nan 0.000 0.426 39 A N 0.957 123.780 122.820 0.004 0.000 1.865 39 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 39 A C 2.030 179.602 177.584 -0.021 0.000 1.191 39 A CA 1.322 53.358 52.037 -0.002 0.000 0.623 39 A CB -0.686 18.317 19.000 0.005 0.000 0.826 39 A HN 0.254 nan 8.150 nan 0.000 0.444 40 L N 0.004 121.217 121.223 -0.018 0.000 2.079 40 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 40 L C 2.003 178.852 176.870 -0.035 0.000 1.081 40 L CA 2.256 57.081 54.840 -0.025 0.000 0.752 40 L CB -0.986 41.062 42.059 -0.018 0.000 0.896 40 L HN 0.425 nan 8.230 nan 0.000 0.433 41 D N -0.735 119.647 120.400 -0.030 0.000 2.092 41 D HA -0.184 4.455 4.640 -0.001 0.000 0.193 41 D C 2.292 178.554 176.300 -0.064 0.000 0.994 41 D CA 1.294 55.273 54.000 -0.036 0.000 0.828 41 D CB -0.028 40.758 40.800 -0.022 0.000 0.963 41 D HN 0.299 nan 8.370 nan 0.000 0.450 42 I N -0.345 120.179 120.570 -0.077 0.000 2.315 42 I HA -0.196 3.973 4.170 -0.001 0.000 0.248 42 I C 2.240 178.244 176.117 -0.189 0.000 1.117 42 I CA 0.366 61.575 61.300 -0.151 0.000 1.404 42 I CB -0.099 37.815 38.000 -0.142 0.000 1.071 42 I HN -0.047 nan 8.210 nan 0.000 0.419 43 V N 0.687 120.527 119.914 -0.124 0.000 2.407 43 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 43 V C 2.494 178.526 176.094 -0.103 0.000 1.055 43 V CA 2.447 64.680 62.300 -0.112 0.000 1.049 43 V CB -0.920 30.861 31.823 -0.069 0.000 0.662 43 V HN 0.480 nan 8.190 nan 0.000 0.455 44 T N -0.544 113.959 114.554 -0.085 0.000 2.701 44 T HA -0.205 4.144 4.350 -0.001 0.000 0.263 44 T C 1.955 176.608 174.700 -0.078 0.000 1.040 44 T CA 1.803 63.863 62.100 -0.068 0.000 1.147 44 T CB -0.136 68.702 68.868 -0.050 0.000 0.865 44 T HN 0.463 nan 8.240 nan 0.000 0.426 45 K N 0.323 120.665 120.400 -0.097 0.000 2.186 45 K HA -0.013 4.306 4.320 -0.001 0.000 0.202 45 K C 1.811 178.328 176.600 -0.138 0.000 1.052 45 K CA 0.882 57.111 56.287 -0.096 0.000 0.965 45 K CB 0.260 32.710 32.500 -0.083 0.000 0.746 45 K HN 0.106 nan 8.250 nan 0.000 0.457 46 E N 0.545 120.603 120.200 -0.236 0.000 2.389 46 E HA 0.055 4.404 4.350 -0.001 0.000 0.199 46 E C -0.293 176.175 176.600 -0.221 0.000 0.978 46 E CA 0.091 56.291 56.400 -0.334 0.000 0.912 46 E CB 0.366 29.558 29.700 -0.846 0.000 0.907 46 E HN 0.202 nan 8.360 nan 0.000 0.494 47 R N 1.063 121.460 120.500 -0.172 0.000 3.127 47 R HA -0.136 4.203 4.340 -0.001 0.000 0.247 47 R C -2.330 173.920 176.300 -0.083 0.000 0.896 47 R CA 0.075 56.114 56.100 -0.102 0.000 0.624 47 R CB -1.798 28.465 30.300 -0.061 0.000 1.154 47 R HN 0.178 nan 8.270 nan 0.000 0.474 48 P HA -0.006 nan 4.420 nan 0.000 0.269 48 P C 0.315 177.611 177.300 -0.006 0.000 1.215 48 P CA -0.131 62.951 63.100 -0.029 0.000 0.780 48 P CB 0.561 32.245 31.700 -0.026 0.000 0.898 49 D N 0.115 120.531 120.400 0.027 0.000 2.162 49 D HA 0.004 4.643 4.640 -0.001 0.000 0.203 49 D C 0.535 176.828 176.300 -0.013 0.000 0.967 49 D CA 1.346 55.356 54.000 0.017 0.000 0.840 49 D CB 0.202 41.032 40.800 0.050 0.000 0.972 49 D HN 0.154 nan 8.370 nan 0.000 0.482 50 L N 0.458 121.662 121.223 -0.033 0.000 2.422 50 L HA 0.391 4.730 4.340 -0.001 0.000 0.264 50 L C -1.483 175.336 176.870 -0.085 0.000 0.984 50 L CA -0.779 54.014 54.840 -0.077 0.000 0.819 50 L CB 2.554 44.533 42.059 -0.132 0.000 1.330 50 L HN -0.334 nan 8.230 nan 0.000 0.410 51 V N 5.042 124.908 119.914 -0.079 0.000 2.588 51 V HA 0.500 4.620 4.120 -0.001 0.000 0.304 51 V C -0.817 175.239 176.094 -0.063 0.000 1.042 51 V CA -0.531 61.733 62.300 -0.060 0.000 0.877 51 V CB 1.701 33.504 31.823 -0.034 0.000 0.996 51 V HN 0.544 nan 8.190 nan 0.000 0.425 52 L N 5.398 126.586 121.223 -0.058 0.000 2.272 52 L HA 0.481 4.821 4.340 -0.001 0.000 0.284 52 L C -0.483 176.399 176.870 0.020 0.000 1.045 52 L CA -0.045 54.777 54.840 -0.030 0.000 0.842 52 L CB 1.171 43.193 42.059 -0.061 0.000 1.224 52 L HN 0.532 nan 8.230 nan 0.000 0.430 53 L N 3.944 125.188 121.223 0.035 0.000 2.264 53 L HA 0.378 4.718 4.340 -0.001 0.000 0.287 53 L C -0.214 176.700 176.870 0.074 0.000 1.039 53 L CA -0.329 54.538 54.840 0.046 0.000 0.829 53 L CB 0.807 42.882 42.059 0.027 0.000 1.211 53 L HN 0.455 nan 8.230 nan 0.000 0.427 54 D N 4.729 125.180 120.400 0.084 0.000 2.358 54 D HA 0.027 4.666 4.640 -0.001 0.000 0.258 54 D C 0.912 177.256 176.300 0.074 0.000 1.223 54 D CA 0.007 54.068 54.000 0.101 0.000 0.886 54 D CB 0.840 41.703 40.800 0.104 0.000 1.120 54 D HN 0.455 nan 8.370 nan 0.000 0.482 55 M N 2.398 122.042 119.600 0.074 0.000 2.659 55 M HA 0.021 4.500 4.480 -0.001 0.000 0.243 55 M C 0.317 176.642 176.300 0.043 0.000 1.111 55 M CA 0.598 55.928 55.300 0.050 0.000 1.070 55 M CB -0.655 31.971 32.600 0.043 0.000 1.525 55 M HN 0.181 nan 8.290 nan 0.000 0.517 56 K N 1.088 121.519 120.400 0.052 0.000 2.562 56 K HA 0.524 4.844 4.320 -0.001 0.000 0.206 56 K C -1.053 175.571 176.600 0.040 0.000 1.033 56 K CA 0.214 56.526 56.287 0.043 0.000 1.029 56 K CB 0.650 33.177 32.500 0.046 0.000 1.393 56 K HN 0.088 nan 8.250 nan 0.000 0.539 57 I N 3.446 124.036 120.570 0.033 0.000 2.447 57 I HA 0.343 4.512 4.170 -0.001 0.000 0.287 57 I C -2.178 173.952 176.117 0.023 0.000 1.023 57 I CA -2.658 58.660 61.300 0.030 0.000 1.083 57 I CB 2.104 40.123 38.000 0.032 0.000 1.245 57 I HN 0.245 nan 8.210 nan 0.000 0.434 58 P HA 0.062 nan 4.420 nan 0.000 0.261 58 P C 0.856 178.164 177.300 0.014 0.000 1.183 58 P CA 0.716 63.826 63.100 0.016 0.000 0.761 58 P CB 0.479 32.188 31.700 0.014 0.000 0.785 59 G N 2.172 110.979 108.800 0.011 0.000 2.199 59 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.254 59 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.254 59 G C 0.076 174.981 174.900 0.009 0.000 0.982 59 G CA 0.106 45.212 45.100 0.009 0.000 0.632 59 G HN 0.597 nan 8.290 nan 0.000 0.529 60 M N 1.558 121.164 119.600 0.011 0.000 2.238 60 M HA 0.477 4.956 4.480 -0.001 0.000 0.350 60 M C -1.161 175.144 176.300 0.009 0.000 1.138 60 M CA -0.716 54.590 55.300 0.010 0.000 1.040 60 M CB 1.161 33.770 32.600 0.015 0.000 1.639 60 M HN 0.050 nan 8.290 nan 0.000 0.451 61 D N 3.638 124.041 120.400 0.005 0.000 2.456 61 D HA 0.266 4.906 4.640 -0.001 0.000 0.219 61 D C 1.072 177.373 176.300 0.002 0.000 1.126 61 D CA 0.054 54.056 54.000 0.002 0.000 0.890 61 D CB 1.199 41.999 40.800 -0.001 0.000 1.025 61 D HN 0.858 nan 8.370 nan 0.000 0.511 62 G N 4.196 112.999 108.800 0.005 0.000 2.529 62 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.219 62 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.219 62 G C 1.512 176.411 174.900 -0.002 0.000 1.177 62 G CA 0.364 45.467 45.100 0.006 0.000 0.773 62 G HN 0.583 nan 8.290 nan 0.000 0.573 63 I N 1.209 121.775 120.570 -0.006 0.000 2.361 63 I HA -0.104 4.065 4.170 -0.001 0.000 0.251 63 I C 2.527 178.637 176.117 -0.011 0.000 1.133 63 I CA 1.429 62.722 61.300 -0.012 0.000 1.413 63 I CB -0.885 37.106 38.000 -0.015 0.000 1.073 63 I HN 0.258 nan 8.210 nan 0.000 0.424 64 E N 1.427 121.622 120.200 -0.009 0.000 2.072 64 E HA -0.140 4.209 4.350 -0.001 0.000 0.190 64 E C 2.167 178.762 176.600 -0.009 0.000 0.982 64 E CA 1.130 57.525 56.400 -0.009 0.000 0.803 64 E CB -0.133 29.563 29.700 -0.006 0.000 0.755 64 E HN 0.318 nan 8.360 nan 0.000 0.453 65 I N 0.717 121.283 120.570 -0.007 0.000 2.493 65 I HA -0.180 3.989 4.170 -0.001 0.000 0.254 65 I C 2.385 178.495 176.117 -0.012 0.000 1.160 65 I CA 0.710 62.005 61.300 -0.008 0.000 1.445 65 I CB -0.617 37.381 38.000 -0.003 0.000 1.086 65 I HN 0.270 nan 8.210 nan 0.000 0.433 66 L N 0.742 121.958 121.223 -0.012 0.000 2.005 66 L HA -0.222 4.118 4.340 -0.001 0.000 0.207 66 L C 2.698 179.556 176.870 -0.020 0.000 1.072 66 L CA 1.533 56.362 54.840 -0.017 0.000 0.744 66 L CB -0.237 41.812 42.059 -0.018 0.000 0.895 66 L HN 0.135 nan 8.230 nan 0.000 0.433 67 K N -0.442 119.947 120.400 -0.018 0.000 2.020 67 K HA -0.233 4.086 4.320 -0.001 0.000 0.212 67 K C 2.190 178.779 176.600 -0.018 0.000 1.050 67 K CA 1.789 58.065 56.287 -0.018 0.000 0.929 67 K CB -0.088 32.403 32.500 -0.015 0.000 0.714 67 K HN 0.324 nan 8.250 nan 0.000 0.443 68 R N 0.076 120.566 120.500 -0.016 0.000 2.081 68 R HA -0.065 4.274 4.340 -0.001 0.000 0.235 68 R C 2.436 178.723 176.300 -0.020 0.000 1.131 68 R CA 1.531 57.621 56.100 -0.017 0.000 0.960 68 R CB -0.246 30.045 30.300 -0.015 0.000 0.856 68 R HN 0.231 nan 8.270 nan 0.000 0.436 69 M N 0.571 120.158 119.600 -0.022 0.000 2.108 69 M HA -0.177 4.302 4.480 -0.001 0.000 0.261 69 M C 2.039 178.323 176.300 -0.027 0.000 1.066 69 M CA 1.547 56.831 55.300 -0.027 0.000 1.107 69 M CB -0.127 32.457 32.600 -0.027 0.000 1.356 69 M HN -0.059 nan 8.290 nan 0.000 0.406 70 K N -0.037 120.347 120.400 -0.026 0.000 2.097 70 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 70 K C 1.923 178.509 176.600 -0.023 0.000 1.049 70 K CA 1.196 57.468 56.287 -0.025 0.000 0.933 70 K CB -0.694 31.791 32.500 -0.025 0.000 0.717 70 K HN 0.266 nan 8.250 nan 0.000 0.442 71 V N 1.569 121.471 119.914 -0.021 0.000 2.323 71 V HA -0.179 3.941 4.120 -0.001 0.000 0.244 71 V C 2.353 178.435 176.094 -0.020 0.000 1.041 71 V CA 1.346 63.635 62.300 -0.019 0.000 1.025 71 V CB -0.345 31.468 31.823 -0.017 0.000 0.656 71 V HN 0.172 nan 8.190 nan 0.000 0.451 72 I N 0.029 120.585 120.570 -0.022 0.000 2.361 72 I HA -0.131 4.038 4.170 -0.001 0.000 0.251 72 I C 0.710 176.811 176.117 -0.026 0.000 1.133 72 I CA 1.468 62.753 61.300 -0.025 0.000 1.413 72 I CB 0.081 38.064 38.000 -0.029 0.000 1.073 72 I HN 0.381 nan 8.210 nan 0.000 0.424 73 D N -0.110 120.274 120.400 -0.027 0.000 2.318 73 D HA 0.021 4.660 4.640 -0.001 0.000 0.233 73 D C 0.362 176.647 176.300 -0.025 0.000 1.348 73 D CA -0.327 53.657 54.000 -0.027 0.000 0.983 73 D CB 0.706 41.486 40.800 -0.033 0.000 1.416 73 D HN 0.336 nan 8.370 nan 0.000 0.558 74 E N 1.619 121.806 120.200 -0.021 0.000 2.516 74 E HA -0.009 4.340 4.350 -0.001 0.000 0.199 74 E C 0.334 176.922 176.600 -0.021 0.000 1.069 74 E CA 0.297 56.684 56.400 -0.021 0.000 0.876 74 E CB 0.044 29.734 29.700 -0.018 0.000 0.843 74 E HN 0.153 nan 8.360 nan 0.000 0.530 75 N N 0.574 119.263 118.700 -0.020 0.000 2.325 75 N HA 0.119 4.859 4.740 -0.001 0.000 0.182 75 N C 0.161 175.659 175.510 -0.020 0.000 1.088 75 N CA -0.019 53.021 53.050 -0.017 0.000 0.879 75 N CB 0.612 39.093 38.487 -0.011 0.000 0.983 75 N HN 0.283 nan 8.380 nan 0.000 0.471 76 I N 2.526 123.080 120.570 -0.026 0.000 2.496 76 I HA 0.025 4.195 4.170 -0.001 0.000 0.285 76 I C -0.089 176.004 176.117 -0.040 0.000 1.080 76 I CA -0.450 60.831 61.300 -0.031 0.000 1.404 76 I CB 0.409 38.388 38.000 -0.035 0.000 1.403 76 I HN -0.070 nan 8.210 nan 0.000 0.539 77 R N 6.273 126.744 120.500 -0.047 0.000 2.532 77 R HA 0.717 5.057 4.340 -0.001 0.000 0.295 77 R C -1.394 174.859 176.300 -0.079 0.000 0.968 77 R CA -0.920 55.138 56.100 -0.071 0.000 0.916 77 R CB 1.633 31.881 30.300 -0.088 0.000 1.124 77 R HN 0.329 nan 8.270 nan 0.000 0.463 78 V N 3.995 123.856 119.914 -0.089 0.000 2.735 78 V HA 0.470 4.589 4.120 -0.001 0.000 0.310 78 V C -0.241 175.803 176.094 -0.083 0.000 1.061 78 V CA -0.823 61.434 62.300 -0.073 0.000 0.913 78 V CB 2.229 34.022 31.823 -0.050 0.000 1.005 78 V HN 0.654 nan 8.190 nan 0.000 0.428 79 I N 5.363 125.905 120.570 -0.047 0.000 2.410 79 I HA 0.487 4.656 4.170 -0.001 0.000 0.286 79 I C -0.164 175.981 176.117 0.048 0.000 1.009 79 I CA -0.484 60.815 61.300 -0.001 0.000 1.111 79 I CB 1.619 39.658 38.000 0.065 0.000 1.262 79 I HN 0.598 nan 8.210 nan 0.000 0.443 80 I N 3.589 124.194 120.570 0.059 0.000 2.499 80 I HA 0.543 4.713 4.170 -0.001 0.000 0.296 80 I C -0.569 175.646 176.117 0.164 0.000 0.992 80 I CA -0.506 60.847 61.300 0.088 0.000 1.297 80 I CB 1.296 39.331 38.000 0.059 0.000 1.410 80 I HN 0.475 nan 8.210 nan 0.000 0.507 81 M N 5.746 125.448 119.600 0.171 0.000 2.167 81 M HA 0.397 4.876 4.480 -0.001 0.000 0.333 81 M C -0.132 176.285 176.300 0.195 0.000 1.030 81 M CA -0.462 54.983 55.300 0.241 0.000 0.963 81 M CB 1.990 34.747 32.600 0.263 0.000 1.589 81 M HN 0.880 nan 8.290 nan 0.000 0.431 82 T N 0.079 114.763 114.554 0.216 0.000 2.905 82 T HA 0.885 5.234 4.350 -0.001 0.000 0.283 82 T C -0.032 174.765 174.700 0.162 0.000 1.031 82 T CA -0.900 61.289 62.100 0.149 0.000 1.002 82 T CB 1.647 70.578 68.868 0.105 0.000 1.200 82 T HN 0.697 nan 8.240 nan 0.000 0.560 83 A N -0.011 122.880 122.820 0.119 0.000 2.271 83 A HA 0.495 4.815 4.320 -0.001 0.000 0.288 83 A C -0.408 177.278 177.584 0.170 0.000 1.094 83 A CA -0.773 51.342 52.037 0.131 0.000 0.828 83 A CB -0.239 18.816 19.000 0.091 0.000 1.091 83 A HN 0.928 nan 8.150 nan 0.000 0.493 84 Y N 1.166 121.500 120.300 0.057 0.000 2.525 84 Y HA 0.382 4.932 4.550 -0.001 0.000 0.337 84 Y C 0.972 176.900 175.900 0.046 0.000 1.248 84 Y CA 1.376 59.514 58.100 0.063 0.000 1.882 84 Y CB -0.680 37.809 38.460 0.048 0.000 1.811 84 Y HN 0.943 nan 8.280 nan 0.000 0.434 85 G N 1.364 110.133 108.800 -0.051 0.000 2.485 85 G HA2 0.026 3.985 3.960 -0.001 0.000 0.182 85 G HA3 0.026 3.985 3.960 -0.001 0.000 0.182 85 G C -0.804 174.041 174.900 -0.092 0.000 1.172 85 G CA -0.849 44.207 45.100 -0.073 0.000 0.996 85 G HN 0.034 nan 8.290 nan 0.000 0.496 86 E N 0.760 120.913 120.200 -0.078 0.000 1.259 86 E HA -0.178 4.172 4.350 -0.001 0.000 0.290 86 E C 1.737 178.265 176.600 -0.119 0.000 1.244 86 E CA 0.754 57.102 56.400 -0.086 0.000 1.031 86 E CB -0.440 29.225 29.700 -0.059 0.000 0.765 86 E HN 0.997 nan 8.360 nan 0.000 0.317 87 L N 1.792 122.955 121.223 -0.099 0.000 2.083 87 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 87 L C 1.634 178.452 176.870 -0.085 0.000 1.083 87 L CA 1.826 56.606 54.840 -0.099 0.000 0.752 87 L CB -0.167 41.850 42.059 -0.070 0.000 0.899 87 L HN 0.165 nan 8.230 nan 0.000 0.433 88 D N -0.048 120.313 120.400 -0.065 0.000 2.123 88 D HA -0.192 4.448 4.640 -0.001 0.000 0.200 88 D C 2.202 178.467 176.300 -0.059 0.000 0.976 88 D CA 1.853 55.821 54.000 -0.053 0.000 0.831 88 D CB -0.098 40.679 40.800 -0.038 0.000 0.974 88 D HN 0.492 nan 8.370 nan 0.000 0.469 89 M N 0.682 120.243 119.600 -0.065 0.000 2.080 89 M HA -0.164 4.316 4.480 -0.001 0.000 0.260 89 M C 2.213 178.461 176.300 -0.086 0.000 1.068 89 M CA 1.386 56.648 55.300 -0.064 0.000 1.109 89 M CB -0.025 32.539 32.600 -0.060 0.000 1.342 89 M HN -0.077 nan 8.290 nan 0.000 0.405 90 I N 0.023 120.512 120.570 -0.136 0.000 2.226 90 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 90 I C 2.516 178.570 176.117 -0.106 0.000 1.100 90 I CA 1.387 62.583 61.300 -0.174 0.000 1.374 90 I CB -0.511 37.292 38.000 -0.328 0.000 1.057 90 I HN 0.418 nan 8.210 nan 0.000 0.413 91 Q N 1.317 121.065 119.800 -0.088 0.000 2.124 91 Q HA -0.268 4.071 4.340 -0.001 0.000 0.202 91 Q C 1.920 177.891 176.000 -0.048 0.000 0.977 91 Q CA 1.889 57.656 55.803 -0.060 0.000 0.850 91 Q CB -0.170 28.538 28.738 -0.051 0.000 0.901 91 Q HN 0.448 nan 8.270 nan 0.000 0.429 92 E N -0.826 119.345 120.200 -0.048 0.000 2.072 92 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 92 E C 1.862 178.439 176.600 -0.038 0.000 0.985 92 E CA 1.397 57.774 56.400 -0.038 0.000 0.801 92 E CB -0.106 29.573 29.700 -0.035 0.000 0.750 92 E HN 0.555 nan 8.360 nan 0.000 0.452 93 S N 0.333 116.006 115.700 -0.044 0.000 2.402 93 S HA -0.176 4.293 4.470 -0.001 0.000 0.229 93 S C 1.948 176.522 174.600 -0.043 0.000 1.021 93 S CA 1.182 59.358 58.200 -0.040 0.000 0.974 93 S CB -0.146 63.031 63.200 -0.039 0.000 0.800 93 S HN 0.134 nan 8.310 nan 0.000 0.484 94 K N 1.286 121.659 120.400 -0.045 0.000 2.026 94 K HA -0.103 4.216 4.320 -0.001 0.000 0.208 94 K C 2.153 178.730 176.600 -0.039 0.000 1.048 94 K CA 1.615 57.876 56.287 -0.043 0.000 0.929 94 K CB -0.234 32.243 32.500 -0.038 0.000 0.713 94 K HN 0.539 nan 8.250 nan 0.000 0.439 95 E N 0.384 120.562 120.200 -0.035 0.000 2.204 95 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 95 E C 1.695 178.277 176.600 -0.030 0.000 0.990 95 E CA 0.879 57.261 56.400 -0.030 0.000 0.821 95 E CB 0.016 29.699 29.700 -0.027 0.000 0.750 95 E HN 0.341 nan 8.360 nan 0.000 0.477 96 L N -0.659 120.544 121.223 -0.033 0.000 2.591 96 L HA 0.137 4.476 4.340 -0.001 0.000 0.228 96 L C 1.362 178.209 176.870 -0.039 0.000 1.133 96 L CA 0.381 55.201 54.840 -0.033 0.000 0.880 96 L CB 0.261 42.301 42.059 -0.031 0.000 1.033 96 L HN 0.310 nan 8.230 nan 0.000 0.450 97 G N -0.386 108.387 108.800 -0.045 0.000 2.179 97 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.220 97 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.220 97 G C 0.479 175.332 174.900 -0.078 0.000 0.990 97 G CA -0.161 44.905 45.100 -0.056 0.000 0.646 97 G HN 0.451 nan 8.290 nan 0.000 0.517 98 A N 0.102 122.878 122.820 -0.073 0.000 2.587 98 A HA 0.511 4.830 4.320 -0.001 0.000 0.233 98 A C 1.573 179.074 177.584 -0.139 0.000 1.049 98 A CA 0.916 52.898 52.037 -0.090 0.000 0.754 98 A CB 0.216 19.178 19.000 -0.062 0.000 0.977 98 A HN 0.831 nan 8.150 nan 0.000 0.509 99 L N 1.530 122.624 121.223 -0.216 0.000 2.044 99 L HA 0.108 4.448 4.340 -0.001 0.000 0.205 99 L C 1.575 178.256 176.870 -0.315 0.000 1.075 99 L CA 2.565 57.170 54.840 -0.391 0.000 0.747 99 L CB -0.974 40.671 42.059 -0.690 0.000 0.903 99 L HN 1.017 nan 8.230 nan 0.000 0.435 100 T N -2.939 111.485 114.554 -0.215 0.000 2.661 100 T HA 0.410 4.759 4.350 -0.001 0.000 0.303 100 T C -1.865 172.742 174.700 -0.156 0.000 1.658 100 T CA -0.300 61.687 62.100 -0.188 0.000 0.974 100 T CB 0.573 69.286 68.868 -0.258 0.000 1.857 100 T HN 0.457 nan 8.240 nan 0.000 0.475 101 H N -0.575 118.278 119.070 -0.362 0.000 2.980 101 H HA 0.821 5.377 4.556 -0.001 0.000 0.367 101 H C -1.920 173.118 175.328 -0.484 0.000 1.206 101 H CA -0.862 55.025 56.048 -0.269 0.000 1.126 101 H CB 1.044 30.727 29.762 -0.132 0.000 1.838 101 H HN 0.430 nan 8.280 nan 0.000 0.552 102 F N 0.646 120.634 119.950 0.063 0.000 2.578 102 F HA 0.708 5.235 4.527 -0.001 0.000 0.311 102 F C -0.158 175.777 175.800 0.225 0.000 1.094 102 F CA -0.516 57.525 58.000 0.069 0.000 0.923 102 F CB 2.457 41.508 39.000 0.085 0.000 1.230 102 F HN 0.951 nan 8.300 nan 0.000 0.450 103 A N 3.043 126.123 122.820 0.432 0.000 2.303 103 A HA 0.711 5.031 4.320 -0.001 0.000 0.317 103 A C -0.487 177.322 177.584 0.375 0.000 1.149 103 A CA -0.724 51.535 52.037 0.370 0.000 0.822 103 A CB 0.709 19.902 19.000 0.321 0.000 1.131 103 A HN 0.753 nan 8.150 nan 0.000 0.493 104 K N 2.031 122.593 120.400 0.269 0.000 2.110 104 K HA 0.454 4.774 4.320 -0.001 0.000 0.263 104 K C -2.477 174.160 176.600 0.060 0.000 0.975 104 K CA -1.654 54.685 56.287 0.086 0.000 0.895 104 K CB 1.030 33.535 32.500 0.009 0.000 1.060 104 K HN 0.560 nan 8.250 nan 0.000 0.448 105 P HA 0.051 nan 4.420 nan 0.000 0.276 105 P C -0.933 176.273 177.300 -0.157 0.000 1.230 105 P CA -0.206 62.737 63.100 -0.261 0.000 0.776 105 P CB 0.304 31.870 31.700 -0.224 0.000 0.888 106 F N -0.098 119.881 119.950 0.048 0.000 2.411 106 F HA 0.506 5.032 4.527 -0.001 0.000 0.324 106 F C 0.217 176.005 175.800 -0.019 0.000 1.086 106 F CA -1.883 56.135 58.000 0.030 0.000 1.028 106 F CB 0.008 39.008 39.000 -0.000 0.000 1.284 106 F HN 0.127 nan 8.300 nan 0.000 0.501 107 D N 2.058 122.626 120.400 0.279 0.000 2.380 107 D HA 0.151 4.791 4.640 -0.001 0.000 0.230 107 D C 1.386 177.724 176.300 0.064 0.000 1.154 107 D CA -0.181 53.898 54.000 0.131 0.000 0.859 107 D CB 0.670 41.510 40.800 0.066 0.000 1.045 107 D HN 0.443 nan 8.370 nan 0.000 0.495 108 I N 3.259 123.891 120.570 0.103 0.000 2.145 108 I HA -0.297 3.872 4.170 -0.001 0.000 0.244 108 I C 1.588 177.629 176.117 -0.126 0.000 1.075 108 I CA 1.301 62.581 61.300 -0.033 0.000 1.332 108 I CB -0.555 37.439 38.000 -0.011 0.000 1.033 108 I HN 0.478 nan 8.210 nan 0.000 0.410 109 D N 0.160 120.515 120.400 -0.075 0.000 2.144 109 D HA -0.210 4.429 4.640 -0.001 0.000 0.199 109 D C 2.102 178.350 176.300 -0.087 0.000 0.984 109 D CA 1.025 54.981 54.000 -0.073 0.000 0.834 109 D CB -0.159 40.619 40.800 -0.037 0.000 0.955 109 D HN 0.491 nan 8.370 nan 0.000 0.465 110 E N 0.120 120.255 120.200 -0.108 0.000 2.047 110 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 110 E C 2.182 178.598 176.600 -0.306 0.000 0.987 110 E CA 0.491 56.807 56.400 -0.139 0.000 0.799 110 E CB 0.169 29.804 29.700 -0.108 0.000 0.752 110 E HN 0.112 nan 8.360 nan 0.000 0.449 111 I N 0.886 121.160 120.570 -0.493 0.000 2.179 111 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 111 I C 2.629 178.684 176.117 -0.105 0.000 1.088 111 I CA 1.246 62.211 61.300 -0.559 0.000 1.357 111 I CB -1.271 36.404 38.000 -0.542 0.000 1.051 111 I HN 0.183 nan 8.210 nan 0.000 0.409 112 R N 1.028 121.497 120.500 -0.052 0.000 2.094 112 R HA -0.217 4.122 4.340 -0.001 0.000 0.239 112 R C 1.933 178.290 176.300 0.095 0.000 1.137 112 R CA 2.197 58.350 56.100 0.088 0.000 0.943 112 R CB -0.121 30.133 30.300 -0.077 0.000 0.850 112 R HN 0.310 nan 8.270 nan 0.000 0.433 113 D N 0.065 120.471 120.400 0.012 0.000 2.117 113 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 113 D C 1.734 178.031 176.300 -0.006 0.000 0.987 113 D CA 1.472 55.476 54.000 0.008 0.000 0.829 113 D CB -0.333 40.461 40.800 -0.009 0.000 0.961 113 D HN 0.394 nan 8.370 nan 0.000 0.460 114 A N 0.826 123.654 122.820 0.013 0.000 1.865 114 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 114 A C 2.477 180.073 177.584 0.020 0.000 1.191 114 A CA 2.321 54.379 52.037 0.036 0.000 0.623 114 A CB -0.990 18.209 19.000 0.332 0.000 0.826 114 A HN 0.243 nan 8.150 nan 0.000 0.444 115 V N -1.708 118.249 119.914 0.070 0.000 2.515 115 V HA -0.145 3.974 4.120 -0.001 0.000 0.250 115 V C 1.886 178.005 176.094 0.041 0.000 1.058 115 V CA 2.403 64.709 62.300 0.009 0.000 1.064 115 V CB -0.730 30.911 31.823 -0.303 0.000 0.675 115 V HN 0.508 nan 8.190 nan 0.000 0.461 116 K N 0.472 120.931 120.400 0.097 0.000 2.288 116 K HA -0.096 4.224 4.320 -0.001 0.000 0.201 116 K C 2.243 178.881 176.600 0.062 0.000 1.048 116 K CA 1.473 57.858 56.287 0.163 0.000 0.956 116 K CB -0.132 32.468 32.500 0.166 0.000 0.746 116 K HN 0.629 nan 8.250 nan 0.000 0.461 117 K N 0.142 120.511 120.400 -0.052 0.000 2.044 117 K HA -0.109 4.210 4.320 -0.001 0.000 0.204 117 K C 1.450 177.974 176.600 -0.126 0.000 1.049 117 K CA 1.172 57.363 56.287 -0.161 0.000 0.945 117 K CB 0.036 32.320 32.500 -0.360 0.000 0.724 117 K HN 0.026 nan 8.250 nan 0.000 0.440 118 Y N -0.083 120.240 120.300 0.039 0.000 2.475 118 Y HA 0.112 4.662 4.550 -0.001 0.000 0.289 118 Y C 0.609 176.523 175.900 0.024 0.000 1.121 118 Y CA 0.178 58.291 58.100 0.021 0.000 1.257 118 Y CB 0.378 38.840 38.460 0.004 0.000 1.026 118 Y HN 0.029 nan 8.280 nan 0.000 0.555 119 L N 2.498 123.827 121.223 0.177 0.000 2.551 119 L HA 0.459 4.799 4.340 -0.001 0.000 0.248 119 L C -2.756 174.254 176.870 0.234 0.000 1.509 119 L CA -2.296 52.645 54.840 0.168 0.000 0.842 119 L CB 0.447 42.569 42.059 0.106 0.000 1.087 119 L HN -0.253 nan 8.230 nan 0.000 0.512 120 P HA -0.013 nan 4.420 nan 0.000 0.267 120 P C -0.268 177.088 177.300 0.092 0.000 1.200 120 P CA -0.129 63.043 63.100 0.120 0.000 0.772 120 P CB 1.194 32.933 31.700 0.065 0.000 0.855 121 L N 0.000 121.223 121.223 0.000 0.000 2.949 121 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 121 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 121 L CB 0.000 41.863 42.059 -0.327 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502