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 3dei_1_C DATA FIRST_RESID 33 DATA SEQUENCE LDNSYKMDYP EMGLCIIINN KNFHKSTGMT SRSGTDVDAA NLRETFRNLK DATA SEQUENCE YEVRNKNDLT REEIVELMRD VSKEDHSKRS SFVCVLLSHG EEGIIFGTNG DATA SEQUENCE PVDLKKITNF FRGDRCRSLT GKPKLFIIQA XRGTELDCGI EXXXXXXXXX DATA SEQUENCE XXHKIPVDAD FLYAYSTAPG YYSWRNSKDG SWFIQSLCAM LKQYADKLEF DATA SEQUENCE MHILTRVNRK VATEFESFSF DATFHAKKQI PCIVSMLTKE LYFYH 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 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.854 176.870 -0.026 0.000 1.165 33 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 33 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 34 D N 2.026 122.409 120.400 -0.028 0.000 2.608 34 D HA 0.187 4.826 4.640 -0.001 0.000 0.224 34 D C 0.606 176.872 176.300 -0.057 0.000 1.123 34 D CA 0.453 54.429 54.000 -0.040 0.000 1.030 34 D CB 0.291 41.070 40.800 -0.036 0.000 1.093 34 D HN 0.511 nan 8.370 nan 0.000 0.497 35 N N -0.724 117.945 118.700 -0.053 0.000 2.273 35 N HA -0.008 4.732 4.740 -0.001 0.000 0.192 35 N C 0.128 175.598 175.510 -0.067 0.000 1.132 35 N CA -0.178 52.840 53.050 -0.054 0.000 0.887 35 N CB 0.609 39.084 38.487 -0.020 0.000 1.048 35 N HN 0.148 nan 8.380 nan 0.000 0.490 36 S N -0.651 115.015 115.700 -0.056 0.000 2.566 36 S HA 0.402 4.871 4.470 -0.001 0.000 0.298 36 S C -0.703 173.866 174.600 -0.053 0.000 1.083 36 S CA -0.821 57.367 58.200 -0.019 0.000 0.978 36 S CB 1.024 64.281 63.200 0.095 0.000 1.073 36 S HN 0.013 nan 8.310 nan 0.000 0.491 37 Y N 1.509 121.835 120.300 0.042 0.000 2.550 37 Y HA 0.248 4.798 4.550 -0.001 0.000 0.343 37 Y C 1.198 177.133 175.900 0.059 0.000 1.245 37 Y CA 0.266 58.391 58.100 0.042 0.000 1.462 37 Y CB 0.599 39.068 38.460 0.015 0.000 1.340 37 Y HN 0.632 nan 8.280 nan 0.000 0.604 38 K N 2.703 123.268 120.400 0.275 0.000 2.312 38 K HA 0.139 4.459 4.320 -0.001 0.000 0.287 38 K C -0.187 176.577 176.600 0.273 0.000 1.062 38 K CA -0.252 56.170 56.287 0.225 0.000 0.934 38 K CB 0.343 32.974 32.500 0.218 0.000 1.027 38 K HN 0.664 nan 8.250 nan 0.000 0.478 39 M N 2.843 122.560 119.600 0.195 0.000 2.347 39 M HA 0.002 4.481 4.480 -0.001 0.000 0.302 39 M C 0.240 176.629 176.300 0.148 0.000 1.051 39 M CA 0.278 55.689 55.300 0.185 0.000 0.988 39 M CB 0.147 32.840 32.600 0.154 0.000 1.475 39 M HN 0.569 nan 8.290 nan 0.000 0.530 40 D N -0.905 119.542 120.400 0.079 0.000 2.368 40 D HA -0.007 4.633 4.640 -0.001 0.000 0.218 40 D C 0.092 176.338 176.300 -0.090 0.000 1.112 40 D CA -0.298 53.632 54.000 -0.117 0.000 0.834 40 D CB -0.244 40.476 40.800 -0.133 0.000 0.953 40 D HN 0.114 nan 8.370 nan 0.000 0.505 41 Y N 1.807 122.063 120.300 -0.072 0.000 2.709 41 Y HA -0.006 4.543 4.550 -0.001 0.000 0.348 41 Y C -0.675 175.175 175.900 -0.083 0.000 1.267 41 Y CA -0.877 57.190 58.100 -0.056 0.000 1.486 41 Y CB 0.014 38.459 38.460 -0.024 0.000 1.356 41 Y HN -0.085 nan 8.280 nan 0.000 0.639 42 P HA -0.146 nan 4.420 nan 0.000 0.219 42 P C -0.586 176.716 177.300 0.005 0.000 1.146 42 P CA 1.517 64.629 63.100 0.021 0.000 0.808 42 P CB 0.373 32.090 31.700 0.029 0.000 0.779 43 E N -2.162 118.053 120.200 0.025 0.000 2.336 43 E HA 0.310 4.659 4.350 -0.001 0.000 0.267 43 E C 0.965 177.524 176.600 -0.068 0.000 0.906 43 E CA -0.865 55.517 56.400 -0.029 0.000 0.781 43 E CB 1.200 30.886 29.700 -0.024 0.000 1.261 43 E HN -0.272 nan 8.360 nan 0.000 0.436 44 M N 0.474 119.960 119.600 -0.190 0.000 2.193 44 M HA 0.162 4.641 4.480 -0.001 0.000 0.265 44 M C 0.778 176.887 176.300 -0.318 0.000 1.071 44 M CA 1.374 56.453 55.300 -0.368 0.000 1.140 44 M CB -0.700 31.409 32.600 -0.818 0.000 1.369 44 M HN 0.778 nan 8.290 nan 0.000 0.423 45 G N 0.044 108.717 108.800 -0.212 0.000 2.351 45 G HA2 0.223 4.183 3.960 -0.001 0.000 0.353 45 G HA3 0.223 4.183 3.960 -0.001 0.000 0.353 45 G C -1.591 173.476 174.900 0.278 0.000 1.358 45 G CA -0.970 44.191 45.100 0.103 0.000 0.995 45 G HN 0.287 nan 8.290 nan 0.000 0.611 46 L N -1.296 120.129 121.223 0.337 0.000 2.375 46 L HA 0.804 5.143 4.340 -0.001 0.000 0.271 46 L C 0.748 177.732 176.870 0.189 0.000 1.107 46 L CA -1.101 53.910 54.840 0.286 0.000 0.806 46 L CB 1.351 43.556 42.059 0.244 0.000 1.146 46 L HN 0.918 nan 8.230 nan 0.000 0.447 47 C N 4.951 124.255 119.300 0.006 0.000 2.291 47 C HA 0.625 5.085 4.460 -0.001 0.000 0.322 47 C C -0.200 174.636 174.990 -0.257 0.000 1.205 47 C CA -0.598 58.206 59.018 -0.357 0.000 1.495 47 C CB -0.728 26.692 27.740 -0.533 0.000 2.127 47 C HN 0.687 nan 8.230 nan 0.000 0.452 48 I N 7.819 128.222 120.570 -0.278 0.000 2.297 48 I HA 0.320 4.490 4.170 -0.001 0.000 0.291 48 I C 0.136 176.140 176.117 -0.187 0.000 1.033 48 I CA -0.051 61.173 61.300 -0.127 0.000 1.253 48 I CB 0.888 38.906 38.000 0.030 0.000 1.396 48 I HN 0.579 nan 8.210 nan 0.000 0.476 49 I N 7.306 127.794 120.570 -0.137 0.000 2.306 49 I HA 0.291 4.461 4.170 -0.001 0.000 0.288 49 I C -0.111 175.970 176.117 -0.061 0.000 1.036 49 I CA -0.710 60.516 61.300 -0.125 0.000 1.221 49 I CB 1.152 39.081 38.000 -0.117 0.000 1.385 49 I HN 0.320 nan 8.210 nan 0.000 0.472 50 I N 6.715 127.260 120.570 -0.042 0.000 2.352 50 I HA 0.156 4.326 4.170 -0.001 0.000 0.290 50 I C 0.563 176.671 176.117 -0.015 0.000 1.036 50 I CA 0.220 61.511 61.300 -0.015 0.000 1.336 50 I CB 0.356 38.363 38.000 0.012 0.000 1.407 50 I HN 0.497 nan 8.210 nan 0.000 0.497 51 N N 6.022 124.709 118.700 -0.022 0.000 2.696 51 N HA 0.226 4.966 4.740 -0.001 0.000 0.246 51 N C -1.205 174.275 175.510 -0.050 0.000 1.057 51 N CA -0.454 52.581 53.050 -0.025 0.000 0.867 51 N CB 0.474 38.947 38.487 -0.023 0.000 1.141 51 N HN 0.425 nan 8.380 nan 0.000 0.517 52 N N 2.482 121.151 118.700 -0.053 0.000 2.420 52 N HA 0.128 4.868 4.740 -0.001 0.000 0.249 52 N C 0.726 176.137 175.510 -0.165 0.000 1.033 52 N CA -0.144 52.809 53.050 -0.161 0.000 0.944 52 N CB 2.134 40.532 38.487 -0.148 0.000 1.113 52 N HN 0.547 nan 8.380 nan 0.000 0.502 53 K N 1.757 122.023 120.400 -0.222 0.000 2.225 53 K HA 0.221 4.541 4.320 -0.001 0.000 0.204 53 K C -0.322 176.217 176.600 -0.101 0.000 1.047 53 K CA 0.388 56.626 56.287 -0.083 0.000 0.970 53 K CB 0.409 32.878 32.500 -0.051 0.000 0.939 53 K HN 0.402 nan 8.250 nan 0.000 0.472 54 N N 0.637 119.175 118.700 -0.271 0.000 2.400 54 N HA 0.229 4.968 4.740 -0.001 0.000 0.288 54 N C -1.335 173.976 175.510 -0.331 0.000 1.024 54 N CA -0.256 52.717 53.050 -0.127 0.000 0.894 54 N CB 1.287 39.759 38.487 -0.026 0.000 1.173 54 N HN -0.067 nan 8.380 nan 0.000 0.487 55 F N 0.341 120.358 119.950 0.113 0.000 2.480 55 F HA 0.318 4.845 4.527 -0.001 0.000 0.329 55 F C 1.252 177.174 175.800 0.204 0.000 1.091 55 F CA -0.759 57.322 58.000 0.136 0.000 0.972 55 F CB 0.816 39.870 39.000 0.090 0.000 1.150 55 F HN 0.263 nan 8.300 nan 0.000 0.467 56 H N 2.720 121.891 119.070 0.169 0.000 2.948 56 H HA 0.035 4.591 4.556 -0.001 0.000 0.351 56 H C 0.801 176.191 175.328 0.104 0.000 1.079 56 H CA -0.367 55.743 56.048 0.104 0.000 1.407 56 H CB 1.044 30.858 29.762 0.087 0.000 1.373 56 H HN 0.530 nan 8.280 nan 0.000 0.605 57 K N 1.926 122.434 120.400 0.179 0.000 2.360 57 K HA -0.118 4.202 4.320 -0.001 0.000 0.201 57 K C 1.896 178.554 176.600 0.096 0.000 1.046 57 K CA 0.788 57.140 56.287 0.109 0.000 0.940 57 K CB 0.006 32.544 32.500 0.063 0.000 0.748 57 K HN 0.489 nan 8.250 nan 0.000 0.465 58 S N 0.735 116.512 115.700 0.129 0.000 2.338 58 S HA -0.159 4.310 4.470 -0.001 0.000 0.218 58 S C 2.229 176.877 174.600 0.081 0.000 1.032 58 S CA 2.080 60.341 58.200 0.101 0.000 0.999 58 S CB -0.847 62.427 63.200 0.123 0.000 0.905 58 S HN 0.600 nan 8.310 nan 0.000 0.439 59 T N 0.096 114.714 114.554 0.107 0.000 2.755 59 T HA -0.153 4.196 4.350 -0.001 0.000 0.266 59 T C 1.817 176.498 174.700 -0.032 0.000 1.041 59 T CA 2.281 64.418 62.100 0.062 0.000 1.147 59 T CB -1.313 67.620 68.868 0.109 0.000 0.847 59 T HN 1.003 nan 8.240 nan 0.000 0.478 60 G N 0.890 109.682 108.800 -0.014 0.000 2.212 60 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.266 60 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.266 60 G C 0.276 175.097 174.900 -0.132 0.000 0.978 60 G CA 0.465 45.529 45.100 -0.060 0.000 0.632 60 G HN 0.610 nan 8.290 nan 0.000 0.537 61 M N 1.573 121.052 119.600 -0.202 0.000 2.207 61 M HA 0.355 4.835 4.480 -0.001 0.000 0.311 61 M C 1.204 177.399 176.300 -0.176 0.000 1.127 61 M CA 0.802 55.862 55.300 -0.399 0.000 1.181 61 M CB 0.086 32.246 32.600 -0.734 0.000 1.409 61 M HN 0.421 nan 8.290 nan 0.000 0.461 62 T N -1.267 113.177 114.554 -0.185 0.000 2.952 62 T HA 0.408 4.758 4.350 -0.001 0.000 0.286 62 T C 0.133 174.978 174.700 0.242 0.000 1.024 62 T CA -0.877 61.243 62.100 0.035 0.000 1.029 62 T CB 1.109 69.964 68.868 -0.021 0.000 1.094 62 T HN 0.507 nan 8.240 nan 0.000 0.515 63 S N 0.740 116.557 115.700 0.196 0.000 2.510 63 S HA 0.179 4.648 4.470 -0.001 0.000 0.279 63 S C 0.585 175.279 174.600 0.156 0.000 1.284 63 S CA -0.541 57.787 58.200 0.213 0.000 1.059 63 S CB -0.041 63.237 63.200 0.129 0.000 0.901 63 S HN 0.443 nan 8.310 nan 0.000 0.491 64 R N 2.982 123.575 120.500 0.154 0.000 3.701 64 R HA 0.144 4.484 4.340 -0.001 0.000 0.210 64 R C -0.082 176.244 176.300 0.044 0.000 1.598 64 R CA -0.180 55.947 56.100 0.044 0.000 1.427 64 R CB -0.043 30.243 30.300 -0.025 0.000 1.339 64 R HN 0.477 nan 8.270 nan 0.000 0.720 65 S N 0.262 115.993 115.700 0.051 0.000 2.558 65 S HA 0.168 4.637 4.470 -0.001 0.000 0.288 65 S C 1.508 176.135 174.600 0.045 0.000 1.318 65 S CA 0.600 58.829 58.200 0.049 0.000 1.056 65 S CB 1.169 64.400 63.200 0.052 0.000 0.853 65 S HN 0.872 nan 8.310 nan 0.000 0.505 66 G N 1.805 110.632 108.800 0.044 0.000 2.284 66 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.247 66 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.247 66 G C 1.058 175.982 174.900 0.040 0.000 1.012 66 G CA 0.758 45.887 45.100 0.049 0.000 0.618 66 G HN 0.776 nan 8.290 nan 0.000 0.521 67 T N 0.501 115.072 114.554 0.028 0.000 2.778 67 T HA -0.121 4.228 4.350 -0.001 0.000 0.269 67 T C 1.982 176.694 174.700 0.020 0.000 1.050 67 T CA 2.339 64.451 62.100 0.020 0.000 1.137 67 T CB -0.442 68.430 68.868 0.006 0.000 0.860 67 T HN 0.412 nan 8.240 nan 0.000 0.468 68 D N 0.472 120.883 120.400 0.018 0.000 2.149 68 D HA -0.076 4.563 4.640 -0.001 0.000 0.198 68 D C 2.206 178.519 176.300 0.023 0.000 0.990 68 D CA 0.838 54.847 54.000 0.015 0.000 0.839 68 D CB -0.559 40.249 40.800 0.013 0.000 0.948 68 D HN 0.320 nan 8.370 nan 0.000 0.460 69 V N 1.470 121.403 119.914 0.032 0.000 2.380 69 V HA -0.246 3.874 4.120 -0.001 0.000 0.251 69 V C 1.938 178.056 176.094 0.040 0.000 1.063 69 V CA 1.761 64.084 62.300 0.039 0.000 1.055 69 V CB -0.329 31.524 31.823 0.051 0.000 0.657 69 V HN 0.100 nan 8.190 nan 0.000 0.455 70 D N 0.158 120.582 120.400 0.041 0.000 2.084 70 D HA -0.099 4.541 4.640 -0.001 0.000 0.196 70 D C 2.276 178.595 176.300 0.032 0.000 0.985 70 D CA 1.696 55.721 54.000 0.042 0.000 0.826 70 D CB -0.443 40.384 40.800 0.045 0.000 0.978 70 D HN 0.412 nan 8.370 nan 0.000 0.456 71 A N 1.273 124.106 122.820 0.021 0.000 1.873 71 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 71 A C 2.342 179.937 177.584 0.018 0.000 1.193 71 A CA 2.805 54.849 52.037 0.011 0.000 0.629 71 A CB -0.959 18.042 19.000 0.000 0.000 0.826 71 A HN 0.251 nan 8.150 nan 0.000 0.447 72 A N 0.260 123.091 122.820 0.019 0.000 1.883 72 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 72 A C 1.963 179.562 177.584 0.025 0.000 1.186 72 A CA 2.336 54.386 52.037 0.020 0.000 0.624 72 A CB -0.799 18.213 19.000 0.019 0.000 0.822 72 A HN 0.649 nan 8.150 nan 0.000 0.444 73 N N -0.559 118.158 118.700 0.028 0.000 2.453 73 N HA -0.014 4.726 4.740 -0.001 0.000 0.183 73 N C 1.345 176.876 175.510 0.035 0.000 1.041 73 N CA 1.056 54.121 53.050 0.025 0.000 0.900 73 N CB -0.276 38.227 38.487 0.028 0.000 0.961 73 N HN 0.512 nan 8.380 nan 0.000 0.443 74 L N -0.627 120.630 121.223 0.057 0.000 2.253 74 L HA 0.158 4.498 4.340 -0.001 0.000 0.205 74 L C 2.472 179.435 176.870 0.156 0.000 1.078 74 L CA 0.190 55.104 54.840 0.124 0.000 0.805 74 L CB -0.225 41.885 42.059 0.086 0.000 0.963 74 L HN 0.187 nan 8.230 nan 0.000 0.459 75 R N 0.265 120.809 120.500 0.073 0.000 2.115 75 R HA -0.216 4.124 4.340 -0.001 0.000 0.230 75 R C 2.015 178.353 176.300 0.063 0.000 1.111 75 R CA 1.455 57.591 56.100 0.061 0.000 0.976 75 R CB 0.108 30.425 30.300 0.028 0.000 0.870 75 R HN 0.140 nan 8.270 nan 0.000 0.445 76 E N -0.077 120.148 120.200 0.041 0.000 2.047 76 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 76 E C 1.658 178.256 176.600 -0.005 0.000 0.987 76 E CA 2.168 58.578 56.400 0.017 0.000 0.799 76 E CB -0.223 29.480 29.700 0.004 0.000 0.752 76 E HN 0.282 nan 8.360 nan 0.000 0.449 77 T N -0.226 114.312 114.554 -0.027 0.000 2.777 77 T HA -0.063 4.287 4.350 -0.001 0.000 0.266 77 T C 1.493 176.044 174.700 -0.248 0.000 1.040 77 T CA 1.157 63.164 62.100 -0.155 0.000 1.141 77 T CB -0.380 68.352 68.868 -0.227 0.000 0.868 77 T HN 0.109 nan 8.240 nan 0.000 0.444 78 F N 0.988 120.877 119.950 -0.101 0.000 2.293 78 F HA 0.189 4.715 4.527 -0.001 0.000 0.297 78 F C 2.611 178.436 175.800 0.042 0.000 1.089 78 F CA 0.455 58.399 58.000 -0.093 0.000 1.377 78 F CB -0.185 38.682 39.000 -0.221 0.000 1.051 78 F HN -0.075 nan 8.300 nan 0.000 0.511 79 R N 0.444 121.039 120.500 0.157 0.000 2.073 79 R HA -0.178 4.162 4.340 -0.001 0.000 0.234 79 R C 1.871 178.203 176.300 0.054 0.000 1.134 79 R CA 1.658 57.820 56.100 0.103 0.000 0.952 79 R CB -0.479 29.860 30.300 0.064 0.000 0.850 79 R HN 0.204 nan 8.270 nan 0.000 0.433 80 N N 0.424 119.129 118.700 0.009 0.000 2.192 80 N HA -0.153 4.587 4.740 -0.001 0.000 0.188 80 N C 1.406 176.900 175.510 -0.027 0.000 1.013 80 N CA 1.014 54.050 53.050 -0.023 0.000 0.863 80 N CB -0.059 38.391 38.487 -0.062 0.000 0.990 80 N HN 0.204 nan 8.380 nan 0.000 0.430 81 L N -0.575 120.628 121.223 -0.033 0.000 2.599 81 L HA 0.087 4.426 4.340 -0.001 0.000 0.230 81 L C 0.105 176.993 176.870 0.031 0.000 1.141 81 L CA 0.169 54.999 54.840 -0.017 0.000 0.877 81 L CB 0.119 42.112 42.059 -0.111 0.000 1.009 81 L HN 0.062 nan 8.230 nan 0.000 0.447 82 K N -0.835 119.590 120.400 0.042 0.000 3.261 82 K HA -0.164 4.156 4.320 -0.001 0.000 0.272 82 K C -1.136 175.397 176.600 -0.111 0.000 1.212 82 K CA 0.493 56.766 56.287 -0.024 0.000 0.808 82 K CB -2.174 30.297 32.500 -0.048 0.000 1.344 82 K HN 0.136 nan 8.250 nan 0.000 0.517 83 Y N 0.401 120.726 120.300 0.042 0.000 2.387 83 Y HA 0.297 4.846 4.550 -0.001 0.000 0.330 83 Y C 1.049 176.966 175.900 0.028 0.000 1.133 83 Y CA -0.790 57.337 58.100 0.044 0.000 1.152 83 Y CB 1.346 39.845 38.460 0.065 0.000 1.215 83 Y HN 0.067 nan 8.280 nan 0.000 0.466 84 E N 2.412 122.713 120.200 0.168 0.000 1.842 84 E HA 0.148 4.497 4.350 -0.001 0.000 0.278 84 E C -1.064 175.596 176.600 0.100 0.000 1.171 84 E CA -0.253 56.210 56.400 0.105 0.000 1.127 84 E CB 0.017 29.762 29.700 0.075 0.000 1.100 84 E HN 0.374 nan 8.360 nan 0.000 0.456 85 V N 5.043 125.010 119.914 0.089 0.000 2.450 85 V HA 0.034 4.153 4.120 -0.001 0.000 0.281 85 V C 0.433 176.536 176.094 0.015 0.000 1.019 85 V CA 0.475 62.797 62.300 0.037 0.000 1.062 85 V CB 0.371 32.224 31.823 0.050 0.000 0.979 85 V HN 0.500 nan 8.190 nan 0.000 0.477 86 R N 4.109 124.606 120.500 -0.005 0.000 2.337 86 R HA 0.366 4.705 4.340 -0.001 0.000 0.319 86 R C -0.463 175.825 176.300 -0.020 0.000 0.954 86 R CA -0.556 55.543 56.100 -0.002 0.000 0.840 86 R CB 1.048 31.355 30.300 0.013 0.000 1.164 86 R HN 0.646 nan 8.270 nan 0.000 0.472 87 N N 1.769 120.459 118.700 -0.016 0.000 2.514 87 N HA 0.105 4.844 4.740 -0.001 0.000 0.277 87 N C -0.963 174.538 175.510 -0.015 0.000 1.126 87 N CA 0.021 53.058 53.050 -0.021 0.000 0.978 87 N CB 0.772 39.251 38.487 -0.014 0.000 1.106 87 N HN 0.247 nan 8.380 nan 0.000 0.461 88 K N 1.701 122.090 120.400 -0.019 0.000 2.426 88 K HA 0.425 4.745 4.320 -0.001 0.000 0.254 88 K C -1.459 175.128 176.600 -0.021 0.000 0.936 88 K CA -0.798 55.480 56.287 -0.014 0.000 0.801 88 K CB 0.687 33.182 32.500 -0.007 0.000 1.139 88 K HN 0.543 nan 8.250 nan 0.000 0.424 89 N N 2.395 121.081 118.700 -0.024 0.000 2.417 89 N HA 0.216 4.955 4.740 -0.001 0.000 0.300 89 N C -1.329 174.151 175.510 -0.050 0.000 1.102 89 N CA -0.515 52.512 53.050 -0.037 0.000 0.886 89 N CB 1.161 39.628 38.487 -0.033 0.000 1.203 89 N HN 0.547 nan 8.380 nan 0.000 0.496 90 D N 0.484 120.831 120.400 -0.088 0.000 2.980 90 D HA -0.176 4.463 4.640 -0.001 0.000 0.218 90 D C -0.619 175.640 176.300 -0.067 0.000 1.225 90 D CA 0.780 54.706 54.000 -0.123 0.000 0.804 90 D CB -0.739 39.997 40.800 -0.106 0.000 0.906 90 D HN 0.356 nan 8.370 nan 0.000 0.396 91 L N 0.766 121.953 121.223 -0.061 0.000 2.307 91 L HA 0.387 4.727 4.340 -0.001 0.000 0.282 91 L C 1.556 178.410 176.870 -0.027 0.000 1.051 91 L CA -0.793 54.033 54.840 -0.024 0.000 0.804 91 L CB 1.450 43.505 42.059 -0.007 0.000 1.197 91 L HN 0.250 nan 8.230 nan 0.000 0.431 92 T N -0.799 113.750 114.554 -0.010 0.000 2.813 92 T HA 0.130 4.480 4.350 -0.001 0.000 0.297 92 T C 1.272 175.972 174.700 -0.001 0.000 1.036 92 T CA -0.511 61.573 62.100 -0.027 0.000 1.044 92 T CB 0.799 69.669 68.868 0.004 0.000 0.993 92 T HN 0.761 nan 8.240 nan 0.000 0.535 93 R N 0.968 121.469 120.500 0.001 0.000 2.103 93 R HA -0.155 4.184 4.340 -0.001 0.000 0.242 93 R C 1.877 178.189 176.300 0.019 0.000 1.142 93 R CA 1.882 57.990 56.100 0.014 0.000 0.960 93 R CB -0.765 29.537 30.300 0.003 0.000 0.858 93 R HN 0.718 nan 8.270 nan 0.000 0.439 94 E N 1.043 121.254 120.200 0.018 0.000 2.051 94 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 94 E C 1.946 178.553 176.600 0.012 0.000 0.991 94 E CA 1.760 58.173 56.400 0.020 0.000 0.799 94 E CB -0.063 29.651 29.700 0.023 0.000 0.748 94 E HN 0.540 nan 8.360 nan 0.000 0.449 95 E N 0.160 120.367 120.200 0.011 0.000 2.106 95 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 95 E C 1.969 178.568 176.600 -0.001 0.000 0.984 95 E CA 0.579 56.982 56.400 0.004 0.000 0.806 95 E CB -0.036 29.669 29.700 0.008 0.000 0.750 95 E HN 0.213 nan 8.360 nan 0.000 0.458 96 I N 0.894 121.471 120.570 0.011 0.000 2.099 96 I HA -0.267 3.903 4.170 -0.001 0.000 0.239 96 I C 2.461 178.575 176.117 -0.004 0.000 1.066 96 I CA 1.206 62.519 61.300 0.022 0.000 1.324 96 I CB -1.194 36.834 38.000 0.047 0.000 1.037 96 I HN 0.033 nan 8.210 nan 0.000 0.401 97 V N 0.728 120.641 119.914 -0.002 0.000 2.219 97 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 97 V C 2.468 178.436 176.094 -0.210 0.000 1.053 97 V CA 2.144 64.416 62.300 -0.046 0.000 1.009 97 V CB -0.978 30.885 31.823 0.066 0.000 0.636 97 V HN 0.386 nan 8.190 nan 0.000 0.445 98 E N -0.158 119.976 120.200 -0.111 0.000 2.132 98 E HA -0.350 4.000 4.350 -0.001 0.000 0.218 98 E C 2.101 178.615 176.600 -0.144 0.000 1.058 98 E CA 2.400 58.732 56.400 -0.113 0.000 0.882 98 E CB -0.371 29.299 29.700 -0.049 0.000 0.774 98 E HN 0.523 nan 8.360 nan 0.000 0.467 99 L N -0.146 121.021 121.223 -0.093 0.000 2.083 99 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 99 L C 2.082 178.912 176.870 -0.067 0.000 1.083 99 L CA 1.732 56.539 54.840 -0.055 0.000 0.752 99 L CB -0.260 41.797 42.059 -0.004 0.000 0.899 99 L HN 0.173 nan 8.230 nan 0.000 0.433 100 M N -0.507 119.016 119.600 -0.128 0.000 2.098 100 M HA -0.119 4.360 4.480 -0.001 0.000 0.262 100 M C 2.481 178.520 176.300 -0.435 0.000 1.072 100 M CA 1.582 56.837 55.300 -0.075 0.000 1.133 100 M CB -1.142 31.454 32.600 -0.006 0.000 1.344 100 M HN 0.321 nan 8.290 nan 0.000 0.414 101 R N 0.766 120.704 120.500 -0.936 0.000 2.162 101 R HA -0.241 4.098 4.340 -0.001 0.000 0.245 101 R C 1.708 177.805 176.300 -0.338 0.000 1.129 101 R CA 2.484 58.090 56.100 -0.823 0.000 0.940 101 R CB -0.281 29.643 30.300 -0.626 0.000 0.875 101 R HN 0.320 nan 8.270 nan 0.000 0.437 102 D N -0.657 119.611 120.400 -0.219 0.000 2.123 102 D HA -0.128 4.512 4.640 -0.001 0.000 0.196 102 D C 1.867 178.125 176.300 -0.070 0.000 0.992 102 D CA 1.492 55.425 54.000 -0.110 0.000 0.833 102 D CB -0.147 40.609 40.800 -0.073 0.000 0.954 102 D HN 0.176 nan 8.370 nan 0.000 0.455 103 V N 1.084 120.980 119.914 -0.031 0.000 2.809 103 V HA -0.142 3.977 4.120 -0.001 0.000 0.256 103 V C 2.446 178.608 176.094 0.112 0.000 1.080 103 V CA 1.553 63.898 62.300 0.076 0.000 1.102 103 V CB -0.539 31.397 31.823 0.188 0.000 0.705 103 V HN 0.224 nan 8.190 nan 0.000 0.475 104 S N -0.320 115.298 115.700 -0.137 0.000 2.414 104 S HA -0.057 4.412 4.470 -0.001 0.000 0.227 104 S C 1.827 176.366 174.600 -0.102 0.000 1.022 104 S CA 0.499 58.496 58.200 -0.338 0.000 0.958 104 S CB -0.248 62.422 63.200 -0.882 0.000 0.797 104 S HN 0.484 nan 8.310 nan 0.000 0.493 105 K N 1.305 121.658 120.400 -0.078 0.000 2.432 105 K HA 0.212 4.531 4.320 -0.001 0.000 0.196 105 K C 0.588 177.174 176.600 -0.023 0.000 1.038 105 K CA 0.141 56.406 56.287 -0.037 0.000 0.986 105 K CB -0.070 32.405 32.500 -0.042 0.000 0.782 105 K HN 0.593 nan 8.250 nan 0.000 0.485 106 E N 1.431 121.613 120.200 -0.030 0.000 2.438 106 E HA -0.092 4.257 4.350 -0.001 0.000 0.261 106 E C -0.647 175.856 176.600 -0.161 0.000 1.103 106 E CA 0.261 56.581 56.400 -0.134 0.000 0.959 106 E CB 0.447 29.991 29.700 -0.259 0.000 0.958 106 E HN 0.018 nan 8.360 nan 0.000 0.447 107 D N 1.033 121.314 120.400 -0.199 0.000 2.393 107 D HA 0.023 4.662 4.640 -0.001 0.000 0.232 107 D C -0.017 176.159 176.300 -0.206 0.000 1.192 107 D CA -0.053 53.873 54.000 -0.125 0.000 0.882 107 D CB 0.313 41.072 40.800 -0.067 0.000 1.038 107 D HN 0.367 nan 8.370 nan 0.000 0.499 108 H N 2.551 121.596 119.070 -0.041 0.000 2.537 108 H HA 0.092 4.647 4.556 -0.001 0.000 0.295 108 H C 1.243 176.523 175.328 -0.079 0.000 1.054 108 H CA -0.088 55.923 56.048 -0.061 0.000 1.156 108 H CB 0.553 30.267 29.762 -0.080 0.000 1.468 108 H HN 0.359 nan 8.280 nan 0.000 0.551 109 S N 0.830 116.556 115.700 0.044 0.000 2.383 109 S HA -0.096 4.374 4.470 -0.001 0.000 0.229 109 S C 1.706 176.363 174.600 0.095 0.000 1.030 109 S CA 1.044 59.280 58.200 0.060 0.000 1.002 109 S CB 0.104 63.345 63.200 0.070 0.000 0.829 109 S HN 0.396 nan 8.310 nan 0.000 0.467 110 K N 0.951 121.394 120.400 0.071 0.000 2.493 110 K HA 0.267 4.587 4.320 -0.001 0.000 0.207 110 K C -0.145 176.504 176.600 0.082 0.000 1.033 110 K CA 0.058 56.426 56.287 0.137 0.000 1.161 110 K CB 0.391 32.938 32.500 0.077 0.000 0.873 110 K HN 0.238 nan 8.250 nan 0.000 0.491 111 R N -0.342 120.112 120.500 -0.075 0.000 2.670 111 R HA 0.222 4.562 4.340 -0.001 0.000 0.289 111 R C 0.840 176.910 176.300 -0.383 0.000 0.965 111 R CA -0.275 55.757 56.100 -0.114 0.000 0.899 111 R CB 1.501 31.804 30.300 0.005 0.000 1.173 111 R HN -0.085 nan 8.270 nan 0.000 0.456 112 S N 0.061 115.645 115.700 -0.193 0.000 2.428 112 S HA -0.061 4.409 4.470 -0.001 0.000 0.230 112 S C 0.603 175.107 174.600 -0.161 0.000 1.014 112 S CA 0.844 58.944 58.200 -0.166 0.000 0.957 112 S CB -0.064 63.168 63.200 0.053 0.000 0.784 112 S HN 0.771 nan 8.310 nan 0.000 0.499 113 S N -0.318 115.332 115.700 -0.083 0.000 2.656 113 S HA 0.653 5.123 4.470 -0.001 0.000 0.265 113 S C -1.807 172.845 174.600 0.087 0.000 1.132 113 S CA -1.023 57.152 58.200 -0.042 0.000 0.819 113 S CB 0.960 64.150 63.200 -0.017 0.000 1.119 113 S HN 0.133 nan 8.310 nan 0.000 0.476 114 F N 1.198 121.022 119.950 -0.210 0.000 2.539 114 F HA 0.775 5.302 4.527 -0.001 0.000 0.318 114 F C -1.451 174.068 175.800 -0.468 0.000 1.135 114 F CA -0.840 56.974 58.000 -0.309 0.000 0.915 114 F CB 1.821 40.526 39.000 -0.492 0.000 1.176 114 F HN 0.616 nan 8.300 nan 0.000 0.440 115 V N 5.351 124.580 119.914 -1.142 0.000 2.495 115 V HA 0.470 4.590 4.120 -0.001 0.000 0.298 115 V C -0.861 174.232 176.094 -1.668 0.000 1.031 115 V CA -0.845 60.656 62.300 -1.331 0.000 0.871 115 V CB 1.531 32.669 31.823 -1.141 0.000 0.988 115 V HN 0.981 nan 8.190 nan 0.000 0.432 116 C N 6.110 124.501 119.300 -1.515 0.000 2.381 116 C HA 0.774 5.234 4.460 -0.001 0.000 0.328 116 C C -0.332 174.326 174.990 -0.553 0.000 1.190 116 C CA -0.258 58.175 59.018 -0.975 0.000 1.369 116 C CB 0.316 27.556 27.740 -0.833 0.000 2.029 116 C HN 0.717 nan 8.230 nan 0.000 0.448 117 V N 6.832 126.493 119.914 -0.421 0.000 2.644 117 V HA 0.536 4.655 4.120 -0.001 0.000 0.295 117 V C -0.049 175.984 176.094 -0.102 0.000 1.053 117 V CA -0.303 61.854 62.300 -0.239 0.000 0.987 117 V CB 1.644 33.317 31.823 -0.251 0.000 1.006 117 V HN 0.792 nan 8.190 nan 0.000 0.472 118 L N 5.382 126.589 121.223 -0.027 0.000 2.404 118 L HA 0.537 4.876 4.340 -0.001 0.000 0.272 118 L C -0.981 175.907 176.870 0.029 0.000 0.980 118 L CA -0.248 54.601 54.840 0.015 0.000 0.836 118 L CB 1.565 43.653 42.059 0.049 0.000 1.238 118 L HN 0.416 nan 8.230 nan 0.000 0.408 119 L N 2.824 124.062 121.223 0.026 0.000 2.277 119 L HA 0.767 5.106 4.340 -0.001 0.000 0.284 119 L C 0.095 176.992 176.870 0.045 0.000 1.028 119 L CA -0.063 54.794 54.840 0.029 0.000 0.835 119 L CB 1.418 43.487 42.059 0.017 0.000 1.215 119 L HN 0.667 nan 8.230 nan 0.000 0.425 120 S N 0.550 116.281 115.700 0.051 0.000 2.683 120 S HA 0.412 4.881 4.470 -0.001 0.000 0.269 120 S C -0.969 173.649 174.600 0.031 0.000 1.165 120 S CA -0.781 57.484 58.200 0.109 0.000 0.840 120 S CB 1.055 64.395 63.200 0.233 0.000 1.169 120 S HN 0.598 nan 8.310 nan 0.000 0.490 121 H N 0.270 119.399 119.070 0.098 0.000 2.771 121 H HA 0.511 5.067 4.556 -0.001 0.000 0.364 121 H C 0.685 176.106 175.328 0.155 0.000 1.133 121 H CA 1.092 57.097 56.048 -0.072 0.000 1.423 121 H CB 0.599 30.079 29.762 -0.469 0.000 1.425 121 H HN 0.850 nan 8.280 nan 0.000 0.606 122 G N 0.532 109.489 108.800 0.262 0.000 2.682 122 G HA2 0.482 4.442 3.960 -0.001 0.000 0.290 122 G HA3 0.482 4.442 3.960 -0.001 0.000 0.290 122 G C -1.196 173.836 174.900 0.221 0.000 1.425 122 G CA -0.594 44.670 45.100 0.274 0.000 0.807 122 G HN 0.521 nan 8.290 nan 0.000 0.482 123 E N -0.915 119.388 120.200 0.172 0.000 2.433 123 E HA 0.343 4.692 4.350 -0.001 0.000 0.278 123 E C -1.190 175.436 176.600 0.044 0.000 0.976 123 E CA -0.884 55.578 56.400 0.103 0.000 0.793 123 E CB 2.648 32.426 29.700 0.131 0.000 1.311 123 E HN 0.463 nan 8.360 nan 0.000 0.460 124 E N 0.148 120.354 120.200 0.011 0.000 2.694 124 E HA 0.038 4.387 4.350 -0.001 0.000 0.250 124 E C 0.775 177.363 176.600 -0.020 0.000 0.963 124 E CA 1.908 58.297 56.400 -0.019 0.000 0.949 124 E CB -0.123 29.553 29.700 -0.039 0.000 0.911 124 E HN 0.720 nan 8.360 nan 0.000 0.500 125 G N 3.986 112.782 108.800 -0.008 0.000 2.189 125 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.267 125 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.267 125 G C 0.312 175.210 174.900 -0.003 0.000 0.975 125 G CA 0.438 45.537 45.100 -0.003 0.000 0.644 125 G HN 0.513 nan 8.290 nan 0.000 0.537 126 I N 1.251 121.818 120.570 -0.005 0.000 2.465 126 I HA 0.593 4.763 4.170 -0.001 0.000 0.291 126 I C 0.305 176.414 176.117 -0.013 0.000 1.014 126 I CA -1.296 59.969 61.300 -0.058 0.000 1.093 126 I CB 1.841 39.758 38.000 -0.139 0.000 1.267 126 I HN 0.265 nan 8.210 nan 0.000 0.431 127 I N 2.179 122.732 120.570 -0.028 0.000 2.433 127 I HA 0.533 4.702 4.170 -0.001 0.000 0.292 127 I C -1.228 174.895 176.117 0.010 0.000 1.001 127 I CA -0.470 60.867 61.300 0.062 0.000 1.119 127 I CB 1.645 39.700 38.000 0.092 0.000 1.289 127 I HN 0.247 nan 8.210 nan 0.000 0.438 128 F N 4.203 124.219 119.950 0.109 0.000 2.443 128 F HA 0.561 5.088 4.527 -0.001 0.000 0.353 128 F C 1.373 177.289 175.800 0.194 0.000 1.101 128 F CA 0.408 58.497 58.000 0.148 0.000 1.226 128 F CB 1.397 40.494 39.000 0.163 0.000 1.140 128 F HN 0.687 nan 8.300 nan 0.000 0.557 129 G N 0.482 109.445 108.800 0.271 0.000 2.528 129 G HA2 0.323 4.282 3.960 -0.001 0.000 0.289 129 G HA3 0.323 4.282 3.960 -0.001 0.000 0.289 129 G C 0.805 175.849 174.900 0.241 0.000 1.192 129 G CA -0.130 45.083 45.100 0.189 0.000 0.921 129 G HN 0.717 nan 8.290 nan 0.000 0.512 130 T N -1.367 113.179 114.554 -0.014 0.000 2.869 130 T HA -0.203 4.147 4.350 -0.001 0.000 0.270 130 T C 1.451 175.987 174.700 -0.272 0.000 1.082 130 T CA 1.709 63.697 62.100 -0.187 0.000 1.123 130 T CB -0.186 68.516 68.868 -0.277 0.000 0.856 130 T HN 0.581 nan 8.240 nan 0.000 0.499 131 N N 1.025 119.547 118.700 -0.297 0.000 2.171 131 N HA 0.410 5.150 4.740 -0.001 0.000 0.212 131 N C 0.637 176.168 175.510 0.035 0.000 1.184 131 N CA 0.199 53.069 53.050 -0.299 0.000 0.888 131 N CB 0.767 39.047 38.487 -0.345 0.000 1.038 131 N HN 0.678 nan 8.380 nan 0.000 0.517 132 G N -0.009 108.896 108.800 0.176 0.000 2.336 132 G HA2 0.245 4.204 3.960 -0.001 0.000 0.300 132 G HA3 0.245 4.204 3.960 -0.001 0.000 0.300 132 G C -3.532 171.393 174.900 0.042 0.000 1.375 132 G CA -0.895 44.342 45.100 0.229 0.000 0.885 132 G HN -0.010 nan 8.290 nan 0.000 0.599 133 P HA 0.587 nan 4.420 nan 0.000 0.276 133 P C -0.685 176.408 177.300 -0.346 0.000 1.252 133 P CA -0.367 62.227 63.100 -0.844 0.000 0.802 133 P CB 1.856 32.952 31.700 -1.007 0.000 1.035 134 V N 0.873 120.611 119.914 -0.293 0.000 2.851 134 V HA 0.200 4.319 4.120 -0.001 0.000 0.307 134 V C -0.460 175.576 176.094 -0.097 0.000 1.129 134 V CA -0.684 61.542 62.300 -0.123 0.000 0.932 134 V CB 2.076 33.875 31.823 -0.040 0.000 1.024 134 V HN 0.456 nan 8.190 nan 0.000 0.426 135 D N 3.124 123.489 120.400 -0.059 0.000 2.343 135 D HA 0.248 4.888 4.640 -0.001 0.000 0.255 135 D C 1.111 177.406 176.300 -0.008 0.000 1.187 135 D CA 0.027 54.001 54.000 -0.043 0.000 0.875 135 D CB 2.061 42.835 40.800 -0.043 0.000 1.136 135 D HN 0.422 nan 8.370 nan 0.000 0.469 136 L N 2.619 123.841 121.223 -0.001 0.000 2.261 136 L HA -0.229 4.111 4.340 -0.001 0.000 0.216 136 L C 2.224 179.095 176.870 0.003 0.000 1.114 136 L CA 1.132 55.985 54.840 0.021 0.000 0.777 136 L CB -0.043 42.041 42.059 0.042 0.000 0.910 136 L HN 0.231 nan 8.230 nan 0.000 0.440 137 K N 0.762 121.147 120.400 -0.024 0.000 2.025 137 K HA -0.227 4.093 4.320 -0.001 0.000 0.207 137 K C 2.028 178.603 176.600 -0.042 0.000 1.049 137 K CA 1.394 57.649 56.287 -0.055 0.000 0.933 137 K CB -0.087 32.370 32.500 -0.072 0.000 0.714 137 K HN -0.072 nan 8.250 nan 0.000 0.438 138 K N 0.513 120.902 120.400 -0.018 0.000 2.218 138 K HA -0.153 4.166 4.320 -0.001 0.000 0.205 138 K C 1.741 178.422 176.600 0.135 0.000 1.046 138 K CA 1.719 58.007 56.287 0.001 0.000 0.933 138 K CB -0.244 32.278 32.500 0.036 0.000 0.728 138 K HN 0.418 nan 8.250 nan 0.000 0.454 139 I N -2.097 118.596 120.570 0.204 0.000 2.927 139 I HA 0.030 4.200 4.170 -0.001 0.000 0.268 139 I C 1.625 178.037 176.117 0.493 0.000 1.153 139 I CA 0.972 62.525 61.300 0.422 0.000 1.459 139 I CB -0.361 37.812 38.000 0.288 0.000 1.149 139 I HN 0.118 nan 8.210 nan 0.000 0.443 140 T N -0.438 114.226 114.554 0.184 0.000 2.777 140 T HA -0.047 4.302 4.350 -0.001 0.000 0.266 140 T C 1.729 176.621 174.700 0.320 0.000 1.040 140 T CA 1.476 63.642 62.100 0.109 0.000 1.141 140 T CB -0.914 67.754 68.868 -0.333 0.000 0.868 140 T HN 0.301 nan 8.240 nan 0.000 0.444 141 N N 1.452 120.199 118.700 0.079 0.000 2.247 141 N HA -0.057 4.682 4.740 -0.001 0.000 0.189 141 N C 1.204 176.685 175.510 -0.049 0.000 1.009 141 N CA 0.842 53.874 53.050 -0.030 0.000 0.872 141 N CB -0.852 37.518 38.487 -0.195 0.000 0.980 141 N HN 0.450 nan 8.380 nan 0.000 0.436 142 F N -0.838 119.119 119.950 0.011 0.000 2.449 142 F HA -0.082 4.445 4.527 -0.001 0.000 0.299 142 F C 0.917 176.408 175.800 -0.515 0.000 1.092 142 F CA 0.774 58.592 58.000 -0.302 0.000 1.446 142 F CB -0.334 38.352 39.000 -0.523 0.000 1.084 142 F HN 0.014 nan 8.300 nan 0.000 0.567 143 F N -0.653 119.470 119.950 0.288 0.000 2.729 143 F HA 0.218 4.744 4.527 -0.001 0.000 0.315 143 F C 0.870 176.804 175.800 0.222 0.000 1.102 143 F CA -0.871 57.246 58.000 0.194 0.000 1.204 143 F CB -0.151 38.977 39.000 0.212 0.000 1.052 143 F HN -0.302 nan 8.300 nan 0.000 0.551 144 R N 0.342 121.112 120.500 0.449 0.000 2.389 144 R HA 0.492 4.832 4.340 -0.001 0.000 0.295 144 R C 1.400 177.833 176.300 0.221 0.000 1.075 144 R CA 0.353 56.731 56.100 0.464 0.000 1.005 144 R CB 0.554 31.111 30.300 0.428 0.000 0.987 144 R HN 0.237 nan 8.270 nan 0.000 0.452 145 G N 3.644 112.554 108.800 0.184 0.000 3.129 145 G HA2 -0.525 3.434 3.960 -0.001 0.000 0.333 145 G HA3 -0.525 3.434 3.960 -0.001 0.000 0.333 145 G C 0.882 175.829 174.900 0.079 0.000 1.524 145 G CA 1.617 46.783 45.100 0.110 0.000 1.574 145 G HN 0.965 nan 8.290 nan 0.000 0.870 146 D N 0.286 120.731 120.400 0.076 0.000 2.162 146 D HA -0.034 4.606 4.640 -0.001 0.000 0.203 146 D C 2.285 178.604 176.300 0.032 0.000 0.967 146 D CA 1.010 55.038 54.000 0.048 0.000 0.840 146 D CB -0.533 40.290 40.800 0.038 0.000 0.972 146 D HN 0.519 nan 8.370 nan 0.000 0.482 147 R N -0.938 119.581 120.500 0.030 0.000 2.388 147 R HA 0.294 4.634 4.340 -0.001 0.000 0.247 147 R C -0.061 176.235 176.300 -0.007 0.000 0.931 147 R CA -0.099 56.002 56.100 0.002 0.000 1.082 147 R CB 0.196 30.479 30.300 -0.028 0.000 1.135 147 R HN 0.111 nan 8.270 nan 0.000 0.525 148 C N 1.035 120.342 119.300 0.013 0.000 3.253 148 C HA 0.261 4.721 4.460 -0.001 0.000 0.230 148 C C 0.850 175.849 174.990 0.015 0.000 1.124 148 C CA -0.873 58.145 59.018 0.001 0.000 1.143 148 C CB -0.395 27.334 27.740 -0.018 0.000 1.794 148 C HN 0.467 nan 8.230 nan 0.000 0.617 149 R N 0.877 121.390 120.500 0.022 0.000 2.241 149 R HA -0.071 4.269 4.340 -0.001 0.000 0.224 149 R C 1.836 178.154 176.300 0.030 0.000 1.101 149 R CA 1.682 57.800 56.100 0.029 0.000 0.995 149 R CB -0.635 29.683 30.300 0.031 0.000 0.870 149 R HN 0.636 nan 8.270 nan 0.000 0.463 150 S N 0.428 116.150 115.700 0.037 0.000 2.481 150 S HA 0.035 4.505 4.470 -0.001 0.000 0.231 150 S C 1.607 176.219 174.600 0.020 0.000 0.996 150 S CA 0.702 58.935 58.200 0.054 0.000 0.942 150 S CB -0.073 63.191 63.200 0.106 0.000 0.768 150 S HN 0.251 nan 8.310 nan 0.000 0.520 151 L N 0.802 122.006 121.223 -0.032 0.000 2.731 151 L HA 0.210 4.550 4.340 -0.001 0.000 0.240 151 L C 0.370 177.197 176.870 -0.073 0.000 1.120 151 L CA -0.079 54.697 54.840 -0.107 0.000 0.913 151 L CB 0.029 41.963 42.059 -0.207 0.000 1.213 151 L HN 0.089 nan 8.230 nan 0.000 0.515 152 T N 0.728 115.270 114.554 -0.020 0.000 2.866 152 T HA 0.161 4.511 4.350 -0.001 0.000 0.293 152 T C 1.187 175.902 174.700 0.026 0.000 1.005 152 T CA 1.388 63.493 62.100 0.009 0.000 1.162 152 T CB 0.439 69.328 68.868 0.035 0.000 0.968 152 T HN 0.632 nan 8.240 nan 0.000 0.530 153 G N 3.360 112.185 108.800 0.042 0.000 2.162 153 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.260 153 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.260 153 G C 0.083 175.072 174.900 0.148 0.000 0.976 153 G CA 0.261 45.426 45.100 0.108 0.000 0.655 153 G HN 0.674 nan 8.290 nan 0.000 0.533 154 K N 0.766 121.173 120.400 0.012 0.000 2.156 154 K HA 0.530 4.849 4.320 -0.001 0.000 0.250 154 K C -2.802 173.622 176.600 -0.294 0.000 0.955 154 K CA -2.122 54.109 56.287 -0.093 0.000 0.855 154 K CB 2.414 34.816 32.500 -0.162 0.000 1.101 154 K HN 0.011 nan 8.250 nan 0.000 0.434 155 P HA 0.144 nan 4.420 nan 0.000 0.276 155 P C -1.108 175.968 177.300 -0.372 0.000 1.253 155 P CA -0.360 62.370 63.100 -0.617 0.000 0.766 155 P CB 0.509 31.698 31.700 -0.852 0.000 0.845 156 K N 3.553 123.737 120.400 -0.360 0.000 2.253 156 K HA 0.425 4.744 4.320 -0.001 0.000 0.277 156 K C -0.239 176.186 176.600 -0.291 0.000 1.053 156 K CA -0.156 55.938 56.287 -0.321 0.000 0.892 156 K CB 0.348 32.595 32.500 -0.422 0.000 1.102 156 K HN 0.419 nan 8.250 nan 0.000 0.469 157 L N 4.281 125.170 121.223 -0.557 0.000 2.307 157 L HA 0.548 4.888 4.340 -0.001 0.000 0.284 157 L C -0.793 175.559 176.870 -0.863 0.000 1.023 157 L CA -0.739 53.828 54.840 -0.455 0.000 0.810 157 L CB 0.703 42.581 42.059 -0.302 0.000 1.231 157 L HN 0.430 nan 8.230 nan 0.000 0.423 158 F N 3.889 123.654 119.950 -0.309 0.000 2.500 158 F HA 0.444 4.970 4.527 -0.001 0.000 0.349 158 F C -0.049 175.635 175.800 -0.193 0.000 1.127 158 F CA -0.718 57.092 58.000 -0.316 0.000 0.998 158 F CB 1.324 40.095 39.000 -0.381 0.000 1.237 158 F HN 0.174 nan 8.300 nan 0.000 0.439 159 I N 5.391 125.935 120.570 -0.043 0.000 2.312 159 I HA 0.307 4.476 4.170 -0.001 0.000 0.291 159 I C -0.164 175.971 176.117 0.030 0.000 1.031 159 I CA -0.427 60.913 61.300 0.066 0.000 1.293 159 I CB 0.728 38.783 38.000 0.091 0.000 1.403 159 I HN 0.468 nan 8.210 nan 0.000 0.484 160 I N 6.082 126.624 120.570 -0.046 0.000 2.405 160 I HA 0.166 4.336 4.170 -0.001 0.000 0.280 160 I C 0.077 176.151 176.117 -0.071 0.000 1.027 160 I CA -0.617 60.639 61.300 -0.075 0.000 1.161 160 I CB 1.311 39.199 38.000 -0.187 0.000 1.300 160 I HN 0.434 nan 8.210 nan 0.000 0.463 161 Q N 6.507 126.318 119.800 0.018 0.000 2.571 161 Q HA 0.769 5.109 4.340 -0.001 0.000 0.222 161 Q C -1.020 174.969 176.000 -0.019 0.000 1.167 161 Q CA -0.272 55.540 55.803 0.016 0.000 0.966 161 Q CB 0.839 29.658 28.738 0.135 0.000 1.274 161 Q HN 0.775 nan 8.270 nan 0.000 0.552 165 G N -0.132 108.673 108.800 0.008 0.000 2.352 165 G HA2 0.010 3.969 3.960 -0.001 0.000 0.283 165 G HA3 0.010 3.969 3.960 -0.001 0.000 0.283 165 G C -0.135 174.769 174.900 0.007 0.000 1.308 165 G CA -0.012 45.085 45.100 -0.005 0.000 0.892 165 G HN -0.013 nan 8.290 nan 0.000 0.504 166 T N -1.875 112.661 114.554 -0.029 0.000 3.231 166 T HA 0.484 4.833 4.350 -0.001 0.000 0.292 166 T C 0.283 174.939 174.700 -0.073 0.000 1.001 166 T CA 0.205 62.297 62.100 -0.014 0.000 0.920 166 T CB 0.655 69.502 68.868 -0.035 0.000 1.140 166 T HN 0.484 nan 8.240 nan 0.000 0.525 167 E N 0.888 120.975 120.200 -0.189 0.000 2.373 167 E HA 0.513 4.862 4.350 -0.001 0.000 0.263 167 E C -1.037 175.449 176.600 -0.190 0.000 1.073 167 E CA -0.511 55.696 56.400 -0.323 0.000 0.894 167 E CB 0.600 29.879 29.700 -0.701 0.000 1.008 167 E HN 0.155 nan 8.360 nan 0.000 0.420 168 L N 2.311 123.497 121.223 -0.061 0.000 2.346 168 L HA 0.225 4.565 4.340 -0.001 0.000 0.276 168 L C -0.388 176.643 176.870 0.269 0.000 1.006 168 L CA -0.337 54.623 54.840 0.200 0.000 0.817 168 L CB 1.691 43.874 42.059 0.208 0.000 1.272 168 L HN 0.422 nan 8.230 nan 0.000 0.421 169 D N 1.423 122.110 120.400 0.480 0.000 2.325 169 D HA 0.083 4.722 4.640 -0.001 0.000 0.251 169 D C 0.544 176.985 176.300 0.235 0.000 1.196 169 D CA -0.119 54.129 54.000 0.413 0.000 0.866 169 D CB 1.462 42.485 40.800 0.372 0.000 1.101 169 D HN 0.639 nan 8.370 nan 0.000 0.476 170 C N 3.227 122.623 119.300 0.161 0.000 2.448 170 C HA 0.264 4.724 4.460 -0.001 0.000 0.280 170 C C 1.429 176.462 174.990 0.071 0.000 1.398 170 C CA 0.510 59.584 59.018 0.094 0.000 1.774 170 C CB -1.399 26.381 27.740 0.067 0.000 1.888 170 C HN 0.891 nan 8.230 nan 0.000 0.519 171 G N 0.274 109.123 108.800 0.082 0.000 2.829 171 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.628 171 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.628 171 G C -0.976 173.946 174.900 0.038 0.000 1.412 171 G CA -0.326 44.807 45.100 0.055 0.000 0.864 171 G HN 0.287 nan 8.290 nan 0.000 0.544 172 I N 0.721 121.307 120.570 0.026 0.000 2.827 172 I HA 0.532 4.702 4.170 -0.001 0.000 0.298 172 I C -0.341 175.783 176.117 0.011 0.000 1.235 172 I CA -0.730 60.581 61.300 0.019 0.000 1.021 172 I CB 2.055 40.067 38.000 0.020 0.000 1.259 172 I HN 0.929 nan 8.210 nan 0.000 0.427 186 K N 1.499 121.876 120.400 -0.039 0.000 2.469 186 K HA 0.634 4.954 4.320 -0.001 0.000 0.254 186 K C -1.148 175.453 176.600 0.001 0.000 0.939 186 K CA -0.789 55.516 56.287 0.030 0.000 0.812 186 K CB 3.123 35.670 32.500 0.078 0.000 1.301 186 K HN 0.275 nan 8.250 nan 0.000 0.433 187 I N -1.314 119.278 120.570 0.036 0.000 2.892 187 I HA 0.659 4.829 4.170 -0.001 0.000 0.306 187 I C -2.461 173.693 176.117 0.061 0.000 1.078 187 I CA -2.617 58.709 61.300 0.043 0.000 1.032 187 I CB 1.592 39.625 38.000 0.055 0.000 1.229 187 I HN 0.357 nan 8.210 nan 0.000 0.435 188 P HA 0.118 nan 4.420 nan 0.000 0.269 188 P C 0.958 178.330 177.300 0.119 0.000 1.209 188 P CA -0.575 62.577 63.100 0.086 0.000 0.776 188 P CB 1.076 32.831 31.700 0.092 0.000 0.876 189 V N -1.339 118.648 119.914 0.123 0.000 2.548 189 V HA -0.108 4.011 4.120 -0.001 0.000 0.249 189 V C 1.176 177.441 176.094 0.285 0.000 1.055 189 V CA 1.622 64.021 62.300 0.165 0.000 1.065 189 V CB -0.786 31.114 31.823 0.129 0.000 0.681 189 V HN 0.423 nan 8.190 nan 0.000 0.462 190 D N 1.256 121.806 120.400 0.249 0.000 2.323 190 D HA 0.351 4.990 4.640 -0.001 0.000 0.239 190 D C 0.842 177.420 176.300 0.462 0.000 1.129 190 D CA 0.725 54.916 54.000 0.319 0.000 0.865 190 D CB 0.455 41.322 40.800 0.111 0.000 0.913 190 D HN 0.688 nan 8.370 nan 0.000 0.517 191 A N 0.378 123.418 122.820 0.367 0.000 2.271 191 A HA 0.248 4.567 4.320 -0.001 0.000 0.288 191 A C 0.715 178.445 177.584 0.243 0.000 1.094 191 A CA -0.316 51.892 52.037 0.285 0.000 0.828 191 A CB 0.578 19.689 19.000 0.185 0.000 1.091 191 A HN 0.314 nan 8.150 nan 0.000 0.493 192 D N -1.747 118.787 120.400 0.223 0.000 2.983 192 D HA -0.176 4.463 4.640 -0.001 0.000 0.225 192 D C -0.766 175.499 176.300 -0.057 0.000 1.174 192 D CA 1.177 55.249 54.000 0.121 0.000 0.831 192 D CB -1.623 39.217 40.800 0.067 0.000 1.104 192 D HN 0.353 nan 8.370 nan 0.000 0.421 193 F N 0.335 120.359 119.950 0.123 0.000 2.404 193 F HA 0.559 5.086 4.527 -0.001 0.000 0.339 193 F C 0.594 176.460 175.800 0.110 0.000 1.105 193 F CA -0.687 57.370 58.000 0.094 0.000 1.087 193 F CB 1.323 40.408 39.000 0.141 0.000 1.143 193 F HN -0.098 nan 8.300 nan 0.000 0.491 194 L N 3.789 125.145 121.223 0.222 0.000 2.381 194 L HA 0.591 4.931 4.340 -0.001 0.000 0.268 194 L C -1.889 175.049 176.870 0.114 0.000 0.997 194 L CA -0.563 54.420 54.840 0.239 0.000 0.818 194 L CB 1.545 43.738 42.059 0.225 0.000 1.310 194 L HN 0.444 nan 8.230 nan 0.000 0.416 195 Y N 3.488 123.899 120.300 0.185 0.000 2.332 195 Y HA 0.675 5.224 4.550 -0.001 0.000 0.326 195 Y C 0.112 176.020 175.900 0.014 0.000 0.978 195 Y CA -0.888 57.235 58.100 0.039 0.000 1.205 195 Y CB 1.894 40.305 38.460 -0.082 0.000 1.131 195 Y HN 0.625 nan 8.280 nan 0.000 0.462 196 A N 4.290 127.186 122.820 0.126 0.000 2.478 196 A HA 0.531 4.850 4.320 -0.001 0.000 0.327 196 A C -1.243 176.333 177.584 -0.014 0.000 1.431 196 A CA -0.454 51.691 52.037 0.179 0.000 1.014 196 A CB -0.564 18.640 19.000 0.340 0.000 1.143 196 A HN 0.690 nan 8.150 nan 0.000 0.532 197 Y N 1.367 121.627 120.300 -0.066 0.000 2.304 197 Y HA 0.194 4.744 4.550 -0.001 0.000 0.327 197 Y C 1.916 177.334 175.900 -0.802 0.000 1.209 197 Y CA 0.782 58.703 58.100 -0.298 0.000 1.299 197 Y CB 1.426 39.789 38.460 -0.161 0.000 1.249 197 Y HN 0.786 nan 8.280 nan 0.000 0.519 198 S N -0.275 114.968 115.700 -0.761 0.000 2.461 198 S HA 0.011 4.481 4.470 -0.001 0.000 0.228 198 S C 0.548 174.942 174.600 -0.344 0.000 1.005 198 S CA 0.879 58.477 58.200 -1.004 0.000 0.942 198 S CB -0.459 62.403 63.200 -0.563 0.000 0.776 198 S HN 0.784 nan 8.310 nan 0.000 0.514 199 T N -1.820 112.626 114.554 -0.179 0.000 2.754 199 T HA 0.802 5.151 4.350 -0.001 0.000 0.296 199 T C -0.415 174.212 174.700 -0.122 0.000 1.205 199 T CA -0.539 61.505 62.100 -0.094 0.000 1.009 199 T CB 1.145 69.999 68.868 -0.023 0.000 1.368 199 T HN 0.418 nan 8.240 nan 0.000 0.509 200 A N 1.194 123.914 122.820 -0.167 0.000 2.332 200 A HA 0.697 5.016 4.320 -0.001 0.000 0.258 200 A C -2.525 175.014 177.584 -0.076 0.000 1.087 200 A CA -1.564 50.349 52.037 -0.206 0.000 0.802 200 A CB -0.939 17.823 19.000 -0.397 0.000 1.042 200 A HN 0.676 nan 8.150 nan 0.000 0.489 201 P HA 0.192 nan 4.420 nan 0.000 0.265 201 P C 1.043 178.436 177.300 0.155 0.000 1.187 201 P CA 2.029 65.100 63.100 -0.048 0.000 0.766 201 P CB 0.488 32.137 31.700 -0.086 0.000 0.820 202 G N 0.621 109.472 108.800 0.085 0.000 2.225 202 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.254 202 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.254 202 G C -0.256 174.639 174.900 -0.009 0.000 0.988 202 G CA -0.216 44.910 45.100 0.044 0.000 0.625 202 G HN 0.441 nan 8.290 nan 0.000 0.527 203 Y N -0.462 119.826 120.300 -0.020 0.000 2.419 203 Y HA 0.646 5.196 4.550 -0.001 0.000 0.328 203 Y C 0.626 176.532 175.900 0.010 0.000 1.162 203 Y CA -1.424 56.690 58.100 0.023 0.000 1.174 203 Y CB 0.715 39.198 38.460 0.038 0.000 1.228 203 Y HN 0.244 nan 8.280 nan 0.000 0.473 204 Y N 0.780 121.101 120.300 0.035 0.000 2.330 204 Y HA 0.319 4.868 4.550 -0.000 0.000 0.341 204 Y C 0.091 175.925 175.900 -0.111 0.000 1.278 204 Y CA 0.142 58.174 58.100 -0.114 0.000 1.453 204 Y CB 0.789 39.091 38.460 -0.264 0.000 1.342 204 Y HN 0.484 nan 8.280 nan 0.000 0.590 205 S N 4.366 119.274 115.700 -1.320 0.000 2.605 205 S HA 0.374 4.844 4.470 -0.001 0.000 0.308 205 S C -1.644 172.275 174.600 -1.134 0.000 1.113 205 S CA -0.630 57.066 58.200 -0.840 0.000 1.049 205 S CB 0.106 63.002 63.200 -0.507 0.000 1.001 205 S HN 0.620 nan 8.310 nan 0.000 0.480 206 W N 3.518 124.418 121.300 -0.667 0.000 2.261 206 W HA 0.621 5.280 4.660 -0.001 0.000 0.323 206 W C 0.760 176.805 176.519 -0.790 0.000 1.243 206 W CA -0.469 56.404 57.345 -0.786 0.000 1.210 206 W CB 0.614 29.041 29.460 -1.721 0.000 1.149 206 W HN 0.551 nan 8.180 nan 0.000 0.562 207 R N 2.261 122.621 120.500 -0.234 0.000 2.698 207 R HA 0.341 4.680 4.340 -0.001 0.000 0.275 207 R C -1.522 174.844 176.300 0.110 0.000 1.001 207 R CA -0.894 55.158 56.100 -0.081 0.000 0.896 207 R CB 1.290 31.554 30.300 -0.061 0.000 1.218 207 R HN 0.587 nan 8.270 nan 0.000 0.462 208 N N 0.712 119.533 118.700 0.203 0.000 2.444 208 N HA 0.163 4.902 4.740 -0.001 0.000 0.262 208 N C 0.004 175.616 175.510 0.170 0.000 0.974 208 N CA -0.293 52.912 53.050 0.258 0.000 0.933 208 N CB 1.744 40.439 38.487 0.347 0.000 1.137 208 N HN 0.537 nan 8.380 nan 0.000 0.498 209 S N 2.451 118.236 115.700 0.142 0.000 2.400 209 S HA -0.115 4.355 4.470 -0.001 0.000 0.232 209 S C 1.485 176.142 174.600 0.096 0.000 1.025 209 S CA 1.141 59.402 58.200 0.102 0.000 0.993 209 S CB 0.014 63.268 63.200 0.090 0.000 0.808 209 S HN 0.588 nan 8.310 nan 0.000 0.478 210 K N 0.458 120.923 120.400 0.108 0.000 2.063 210 K HA 0.013 4.332 4.320 -0.001 0.000 0.204 210 K C 1.286 177.947 176.600 0.102 0.000 1.039 210 K CA 1.192 57.535 56.287 0.093 0.000 0.957 210 K CB -0.010 32.542 32.500 0.088 0.000 0.764 210 K HN 0.124 nan 8.250 nan 0.000 0.447 211 D N -0.436 120.046 120.400 0.135 0.000 2.323 211 D HA 0.085 4.725 4.640 -0.001 0.000 0.209 211 D C 0.708 177.097 176.300 0.148 0.000 0.973 211 D CA 0.800 54.885 54.000 0.142 0.000 0.874 211 D CB 0.629 41.537 40.800 0.179 0.000 0.930 211 D HN 0.412 nan 8.370 nan 0.000 0.521 212 G N 0.313 109.205 108.800 0.153 0.000 2.497 212 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.686 212 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.686 212 G C -0.240 174.763 174.900 0.172 0.000 1.288 212 G CA -0.385 44.797 45.100 0.135 0.000 0.899 212 G HN 0.299 nan 8.290 nan 0.000 0.608 213 S N -0.003 115.769 115.700 0.120 0.000 2.549 213 S HA 0.260 4.729 4.470 -0.001 0.000 0.286 213 S C 1.333 176.029 174.600 0.161 0.000 1.314 213 S CA 0.733 58.994 58.200 0.102 0.000 1.062 213 S CB 0.570 63.813 63.200 0.072 0.000 0.865 213 S HN 0.878 nan 8.310 nan 0.000 0.498 214 W N 2.172 123.373 121.300 -0.164 0.000 2.317 214 W HA -0.136 4.524 4.660 -0.001 0.000 0.318 214 W C 2.033 178.357 176.519 -0.325 0.000 1.227 214 W CA 0.467 57.432 57.345 -0.633 0.000 1.269 214 W CB -1.696 27.252 29.460 -0.854 0.000 1.155 214 W HN 0.890 nan 8.180 nan 0.000 0.484 215 F N 0.455 120.414 119.950 0.015 0.000 2.046 215 F HA -0.199 4.328 4.527 -0.001 0.000 0.297 215 F C 2.324 178.150 175.800 0.045 0.000 1.123 215 F CA 1.835 59.852 58.000 0.030 0.000 1.199 215 F CB -0.923 38.099 39.000 0.036 0.000 0.972 215 F HN -0.258 nan 8.300 nan 0.000 0.474 216 I N -0.118 120.456 120.570 0.007 0.000 2.315 216 I HA -0.302 3.868 4.170 -0.001 0.000 0.248 216 I C 2.497 178.569 176.117 -0.075 0.000 1.117 216 I CA 1.388 62.629 61.300 -0.097 0.000 1.404 216 I CB -0.584 37.447 38.000 0.051 0.000 1.071 216 I HN 0.338 nan 8.210 nan 0.000 0.419 217 Q N 0.339 120.144 119.800 0.008 0.000 2.135 217 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 217 Q C 2.273 178.301 176.000 0.046 0.000 0.981 217 Q CA 2.039 57.880 55.803 0.063 0.000 0.856 217 Q CB 0.139 28.972 28.738 0.159 0.000 0.902 217 Q HN 0.415 nan 8.270 nan 0.000 0.425 218 S N 0.259 115.959 115.700 0.000 0.000 2.406 218 S HA -0.080 4.390 4.470 -0.001 0.000 0.224 218 S C 1.664 176.222 174.600 -0.071 0.000 1.030 218 S CA 0.521 58.736 58.200 0.025 0.000 0.958 218 S CB -0.154 63.080 63.200 0.057 0.000 0.811 218 S HN 0.315 nan 8.310 nan 0.000 0.489 219 L N 1.766 122.839 121.223 -0.249 0.000 1.994 219 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 219 L C 2.229 179.026 176.870 -0.121 0.000 1.071 219 L CA 1.786 56.471 54.840 -0.259 0.000 0.745 219 L CB -1.072 40.681 42.059 -0.511 0.000 0.892 219 L HN 0.309 nan 8.230 nan 0.000 0.431 220 C N -0.247 118.988 119.300 -0.109 0.000 2.432 220 C HA -0.083 4.377 4.460 -0.001 0.000 0.277 220 C C 3.013 177.964 174.990 -0.064 0.000 1.249 220 C CA 0.583 59.546 59.018 -0.093 0.000 1.725 220 C CB -1.671 26.035 27.740 -0.058 0.000 2.028 220 C HN 0.738 nan 8.230 nan 0.000 0.477 221 A N -0.234 122.571 122.820 -0.025 0.000 1.917 221 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 221 A C 2.033 179.615 177.584 -0.003 0.000 1.182 221 A CA 2.397 54.431 52.037 -0.006 0.000 0.633 221 A CB -0.523 18.498 19.000 0.035 0.000 0.819 221 A HN 0.510 nan 8.150 nan 0.000 0.448 222 M N -0.982 118.642 119.600 0.040 0.000 2.388 222 M HA 0.213 4.693 4.480 -0.001 0.000 0.265 222 M C 1.840 178.237 176.300 0.161 0.000 1.088 222 M CA 0.795 56.181 55.300 0.144 0.000 1.134 222 M CB -0.382 32.326 32.600 0.180 0.000 1.384 222 M HN 0.388 nan 8.290 nan 0.000 0.447 223 L N -0.206 121.049 121.223 0.054 0.000 1.988 223 L HA -0.236 4.104 4.340 -0.001 0.000 0.207 223 L C 2.196 179.049 176.870 -0.028 0.000 1.071 223 L CA 1.622 56.471 54.840 0.015 0.000 0.744 223 L CB -0.805 41.148 42.059 -0.177 0.000 0.893 223 L HN 0.277 nan 8.230 nan 0.000 0.433 224 K N -0.074 120.270 120.400 -0.093 0.000 2.280 224 K HA -0.247 4.073 4.320 -0.001 0.000 0.202 224 K C 1.897 178.428 176.600 -0.116 0.000 1.047 224 K CA 1.498 57.724 56.287 -0.101 0.000 0.942 224 K CB -0.334 32.103 32.500 -0.104 0.000 0.739 224 K HN 0.299 nan 8.250 nan 0.000 0.457 225 Q N -1.092 118.604 119.800 -0.173 0.000 2.269 225 Q HA -0.011 4.329 4.340 -0.001 0.000 0.201 225 Q C 0.378 176.071 176.000 -0.511 0.000 0.946 225 Q CA 0.842 56.396 55.803 -0.415 0.000 0.877 225 Q CB 0.294 28.651 28.738 -0.636 0.000 0.963 225 Q HN 0.569 nan 8.270 nan 0.000 0.472 226 Y N -2.729 117.612 120.300 0.068 0.000 2.666 226 Y HA 0.415 4.965 4.550 -0.001 0.000 0.260 226 Y C 1.180 177.194 175.900 0.191 0.000 1.089 226 Y CA -0.037 58.133 58.100 0.117 0.000 1.246 226 Y CB 0.296 38.829 38.460 0.121 0.000 1.353 226 Y HN 0.097 nan 8.280 nan 0.000 0.558 227 A N 0.297 123.288 122.820 0.285 0.000 2.225 227 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 227 A C 0.839 178.695 177.584 0.454 0.000 1.164 227 A CA 1.965 54.218 52.037 0.360 0.000 0.710 227 A CB -0.754 18.334 19.000 0.148 0.000 0.780 227 A HN 0.546 nan 8.150 nan 0.000 0.473 228 D N -2.912 117.696 120.400 0.346 0.000 2.535 228 D HA 0.217 4.857 4.640 -0.001 0.000 0.229 228 D C 0.859 177.214 176.300 0.093 0.000 1.238 228 D CA -0.108 54.038 54.000 0.244 0.000 0.824 228 D CB 0.418 41.232 40.800 0.023 0.000 1.045 228 D HN 0.374 nan 8.370 nan 0.000 0.500 229 K N -0.395 120.221 120.400 0.360 0.000 2.703 229 K HA 0.282 4.602 4.320 -0.001 0.000 0.196 229 K C 0.209 177.056 176.600 0.411 0.000 1.457 229 K CA -0.067 56.403 56.287 0.306 0.000 1.115 229 K CB 1.091 33.760 32.500 0.282 0.000 1.661 229 K HN -0.004 nan 8.250 nan 0.000 0.552 230 L N 1.730 123.179 121.223 0.376 0.000 2.332 230 L HA 0.298 4.638 4.340 -0.001 0.000 0.269 230 L C 0.305 177.208 176.870 0.054 0.000 1.016 230 L CA -0.893 54.087 54.840 0.233 0.000 0.809 230 L CB 1.392 43.525 42.059 0.122 0.000 1.280 230 L HN 0.098 nan 8.230 nan 0.000 0.447 231 E N 0.376 120.454 120.200 -0.205 0.000 2.383 231 E HA -0.052 4.297 4.350 -0.001 0.000 0.264 231 E C 0.498 176.945 176.600 -0.255 0.000 1.050 231 E CA -0.032 55.981 56.400 -0.646 0.000 0.896 231 E CB 0.793 30.046 29.700 -0.746 0.000 0.982 231 E HN 0.402 nan 8.360 nan 0.000 0.424 232 F N 4.066 123.746 119.950 -0.451 0.000 2.063 232 F HA -0.306 4.220 4.527 -0.001 0.000 0.298 232 F C 1.977 177.725 175.800 -0.086 0.000 1.109 232 F CA 1.654 59.519 58.000 -0.224 0.000 1.212 232 F CB -0.233 38.597 39.000 -0.283 0.000 0.973 232 F HN 0.491 nan 8.300 nan 0.000 0.480 233 M N -0.662 118.827 119.600 -0.185 0.000 2.195 233 M HA -0.251 4.229 4.480 -0.001 0.000 0.260 233 M C 2.217 178.493 176.300 -0.040 0.000 1.066 233 M CA 1.682 56.872 55.300 -0.184 0.000 1.089 233 M CB -1.989 30.538 32.600 -0.122 0.000 1.377 233 M HN 0.389 nan 8.290 nan 0.000 0.411 234 H N -0.728 118.273 119.070 -0.115 0.000 2.482 234 H HA 0.067 4.622 4.556 -0.001 0.000 0.286 234 H C 2.066 177.328 175.328 -0.110 0.000 1.017 234 H CA 0.204 56.191 56.048 -0.103 0.000 1.322 234 H CB 0.475 30.180 29.762 -0.095 0.000 1.426 234 H HN 0.203 nan 8.280 nan 0.000 0.546 235 I N 0.966 121.569 120.570 0.055 0.000 2.142 235 I HA -0.259 3.910 4.170 -0.001 0.000 0.240 235 I C 2.262 178.378 176.117 -0.001 0.000 1.078 235 I CA 1.344 62.688 61.300 0.074 0.000 1.343 235 I CB -0.931 37.224 38.000 0.257 0.000 1.046 235 I HN 0.330 nan 8.210 nan 0.000 0.405 236 L N 0.185 121.332 121.223 -0.127 0.000 2.141 236 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 236 L C 2.583 179.443 176.870 -0.018 0.000 1.094 236 L CA 1.273 56.040 54.840 -0.121 0.000 0.763 236 L CB -0.867 41.026 42.059 -0.278 0.000 0.908 236 L HN 0.261 nan 8.230 nan 0.000 0.437 237 T N -0.751 113.795 114.554 -0.013 0.000 2.867 237 T HA -0.116 4.234 4.350 -0.001 0.000 0.268 237 T C 2.049 176.749 174.700 0.000 0.000 1.057 237 T CA 0.911 63.014 62.100 0.005 0.000 1.136 237 T CB -0.066 68.806 68.868 0.007 0.000 0.874 237 T HN 0.251 nan 8.240 nan 0.000 0.466 238 R N 0.563 121.054 120.500 -0.015 0.000 2.092 238 R HA -0.008 4.332 4.340 -0.001 0.000 0.231 238 R C 2.469 178.801 176.300 0.054 0.000 1.119 238 R CA 0.860 56.958 56.100 -0.004 0.000 0.970 238 R CB -0.879 29.394 30.300 -0.045 0.000 0.864 238 R HN 0.316 nan 8.270 nan 0.000 0.440 239 V N 2.116 122.068 119.914 0.063 0.000 2.287 239 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 239 V C 1.839 178.011 176.094 0.129 0.000 1.053 239 V CA 1.864 64.215 62.300 0.086 0.000 1.027 239 V CB -0.665 31.185 31.823 0.046 0.000 0.646 239 V HN 0.272 nan 8.190 nan 0.000 0.447 240 N N 0.146 118.918 118.700 0.120 0.000 2.060 240 N HA -0.221 4.519 4.740 -0.001 0.000 0.195 240 N C 1.967 177.538 175.510 0.102 0.000 1.028 240 N CA 1.869 54.991 53.050 0.120 0.000 0.861 240 N CB -0.445 38.090 38.487 0.079 0.000 1.029 240 N HN 0.450 nan 8.380 nan 0.000 0.428 241 R N 0.998 121.542 120.500 0.073 0.000 2.066 241 R HA -0.025 4.315 4.340 -0.001 0.000 0.232 241 R C 2.057 178.406 176.300 0.082 0.000 1.131 241 R CA 1.293 57.428 56.100 0.058 0.000 0.955 241 R CB -0.079 30.237 30.300 0.028 0.000 0.851 241 R HN 0.138 nan 8.270 nan 0.000 0.432 242 K N -0.051 120.413 120.400 0.107 0.000 2.063 242 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 242 K C 1.800 178.553 176.600 0.255 0.000 1.048 242 K CA 1.656 58.031 56.287 0.146 0.000 0.928 242 K CB 0.049 32.650 32.500 0.170 0.000 0.713 242 K HN 0.077 nan 8.250 nan 0.000 0.442 243 V N 0.525 120.598 119.914 0.266 0.000 2.667 243 V HA -0.133 3.986 4.120 -0.001 0.000 0.252 243 V C 2.124 178.377 176.094 0.266 0.000 1.065 243 V CA 1.760 64.249 62.300 0.315 0.000 1.083 243 V CB -0.072 31.901 31.823 0.250 0.000 0.692 243 V HN 0.452 nan 8.190 nan 0.000 0.468 244 A N 0.234 123.157 122.820 0.172 0.000 2.081 244 A HA -0.055 4.265 4.320 -0.001 0.000 0.214 244 A C 2.321 179.941 177.584 0.059 0.000 1.158 244 A CA 1.641 53.746 52.037 0.114 0.000 0.724 244 A CB -0.324 18.725 19.000 0.082 0.000 0.826 244 A HN 0.593 nan 8.150 nan 0.000 0.463 245 T N -3.943 110.635 114.554 0.041 0.000 3.018 245 T HA 0.173 4.523 4.350 -0.001 0.000 0.246 245 T C 1.395 176.039 174.700 -0.094 0.000 1.026 245 T CA 0.784 62.872 62.100 -0.020 0.000 1.081 245 T CB 0.001 68.860 68.868 -0.016 0.000 0.970 245 T HN 0.432 nan 8.240 nan 0.000 0.475 246 E N -0.069 120.049 120.200 -0.137 0.000 2.276 246 E HA 0.269 4.618 4.350 -0.001 0.000 0.193 246 E C -0.566 175.660 176.600 -0.622 0.000 0.983 246 E CA 0.142 56.312 56.400 -0.383 0.000 0.861 246 E CB 0.224 29.615 29.700 -0.514 0.000 0.817 246 E HN 0.463 nan 8.360 nan 0.000 0.485 247 F N 1.046 120.713 119.950 -0.472 0.000 2.425 247 F HA 0.388 4.914 4.527 -0.001 0.000 0.331 247 F C 0.170 175.496 175.800 -0.790 0.000 1.085 247 F CA -0.558 56.887 58.000 -0.925 0.000 1.028 247 F CB 1.479 39.431 39.000 -1.746 0.000 1.177 247 F HN -0.250 nan 8.300 nan 0.000 0.487 248 E N 1.126 120.991 120.200 -0.559 0.000 2.506 248 E HA 0.227 4.576 4.350 -0.001 0.000 0.308 248 E C -1.258 175.276 176.600 -0.111 0.000 0.931 248 E CA -0.541 55.709 56.400 -0.250 0.000 0.800 248 E CB 1.278 30.862 29.700 -0.193 0.000 1.292 248 E HN 0.653 nan 8.360 nan 0.000 0.401 249 S N 3.456 119.092 115.700 -0.107 0.000 2.568 249 S HA 0.249 4.719 4.470 -0.001 0.000 0.282 249 S C -0.222 174.335 174.600 -0.071 0.000 1.338 249 S CA -0.434 57.642 58.200 -0.206 0.000 1.045 249 S CB 0.425 63.056 63.200 -0.949 0.000 0.873 249 S HN 0.414 nan 8.310 nan 0.000 0.516 250 F N 1.555 121.489 119.950 -0.027 0.000 2.508 250 F HA 0.688 5.215 4.527 -0.000 0.000 0.325 250 F C -0.008 175.879 175.800 0.145 0.000 1.090 250 F CA -0.174 57.882 58.000 0.093 0.000 0.945 250 F CB 2.025 41.047 39.000 0.037 0.000 1.156 250 F HN 0.843 nan 8.300 nan 0.000 0.463 251 S N 4.111 119.461 115.700 -0.583 0.000 2.547 251 S HA 0.372 4.841 4.470 -0.001 0.000 0.270 251 S C -0.114 173.992 174.600 -0.824 0.000 1.150 251 S CA -0.631 57.282 58.200 -0.479 0.000 0.850 251 S CB 0.624 63.866 63.200 0.070 0.000 1.118 251 S HN 0.632 nan 8.310 nan 0.000 0.461 252 F N 1.115 120.924 119.950 -0.236 0.000 2.661 252 F HA 0.201 4.728 4.527 -0.001 0.000 0.298 252 F C 1.305 177.027 175.800 -0.131 0.000 1.137 252 F CA 0.129 58.017 58.000 -0.187 0.000 1.454 252 F CB 0.336 39.326 39.000 -0.017 0.000 1.103 252 F HN 0.450 nan 8.300 nan 0.000 0.577 253 D N 0.266 120.718 120.400 0.086 0.000 2.233 253 D HA 0.309 4.949 4.640 -0.001 0.000 0.240 253 D C 1.014 177.315 176.300 0.001 0.000 1.074 253 D CA 0.153 54.201 54.000 0.079 0.000 0.838 253 D CB 1.879 42.802 40.800 0.204 0.000 1.124 253 D HN 0.084 nan 8.370 nan 0.000 0.475 254 A N 3.420 126.213 122.820 -0.045 0.000 1.896 254 A HA -0.269 4.050 4.320 -0.001 0.000 0.220 254 A C 2.018 179.565 177.584 -0.062 0.000 1.206 254 A CA 2.593 54.605 52.037 -0.041 0.000 0.647 254 A CB -1.024 17.949 19.000 -0.045 0.000 0.828 254 A HN 0.721 nan 8.150 nan 0.000 0.455 255 T N -0.657 113.770 114.554 -0.211 0.000 2.680 255 T HA -0.220 4.129 4.350 -0.001 0.000 0.268 255 T C 0.965 175.355 174.700 -0.517 0.000 1.033 255 T CA 1.895 63.711 62.100 -0.474 0.000 1.152 255 T CB -0.524 67.831 68.868 -0.856 0.000 0.859 255 T HN 0.502 nan 8.240 nan 0.000 0.452 256 F N -0.003 120.005 119.950 0.097 0.000 2.684 256 F HA 0.378 4.905 4.527 -0.001 0.000 0.298 256 F C 0.558 176.440 175.800 0.136 0.000 1.120 256 F CA -0.979 57.129 58.000 0.180 0.000 1.332 256 F CB -0.011 39.102 39.000 0.188 0.000 0.986 256 F HN 0.144 nan 8.300 nan 0.000 0.524 257 H N 0.235 119.328 119.070 0.039 0.000 2.469 257 H HA 0.637 5.193 4.556 -0.001 0.000 0.342 257 H C 0.524 175.819 175.328 -0.056 0.000 1.115 257 H CA -0.525 55.478 56.048 -0.076 0.000 1.204 257 H CB 1.625 31.282 29.762 -0.175 0.000 1.492 257 H HN 0.161 nan 8.280 nan 0.000 0.499 258 A N 3.148 125.490 122.820 -0.795 0.000 2.872 258 A HA -0.181 4.139 4.320 -0.001 0.000 0.273 258 A C -0.169 177.288 177.584 -0.213 0.000 1.442 258 A CA 0.823 52.535 52.037 -0.543 0.000 0.801 258 A CB -2.069 16.639 19.000 -0.488 0.000 1.031 258 A HN 0.518 nan 8.150 nan 0.000 0.582 259 K N 0.197 120.488 120.400 -0.182 0.000 2.098 259 K HA 0.617 4.937 4.320 -0.001 0.000 0.261 259 K C 0.324 176.921 176.600 -0.005 0.000 0.987 259 K CA -0.313 55.951 56.287 -0.039 0.000 0.916 259 K CB 0.996 33.542 32.500 0.078 0.000 1.039 259 K HN 0.399 nan 8.250 nan 0.000 0.455 260 K N 1.277 121.763 120.400 0.143 0.000 2.313 260 K HA 0.412 4.732 4.320 -0.001 0.000 0.235 260 K C -0.606 176.207 176.600 0.355 0.000 1.035 260 K CA -0.812 55.608 56.287 0.222 0.000 0.868 260 K CB 1.717 34.295 32.500 0.129 0.000 1.232 260 K HN 0.568 nan 8.250 nan 0.000 0.459 261 Q N 0.683 120.707 119.800 0.374 0.000 2.353 261 Q HA 0.466 4.805 4.340 -0.001 0.000 0.275 261 Q C -1.742 174.387 176.000 0.215 0.000 1.029 261 Q CA -0.596 55.418 55.803 0.351 0.000 0.848 261 Q CB 1.892 30.957 28.738 0.546 0.000 1.390 261 Q HN 0.467 nan 8.270 nan 0.000 0.401 262 I N 4.843 125.469 120.570 0.093 0.000 2.499 262 I HA 0.510 4.680 4.170 -0.001 0.000 0.288 262 I C -2.577 173.558 176.117 0.030 0.000 1.048 262 I CA -2.337 58.996 61.300 0.056 0.000 1.062 262 I CB 1.996 39.988 38.000 -0.013 0.000 1.238 262 I HN 0.616 nan 8.210 nan 0.000 0.426 263 P HA 0.182 nan 4.420 nan 0.000 0.275 263 P C -1.036 176.277 177.300 0.021 0.000 1.266 263 P CA -0.380 62.743 63.100 0.039 0.000 0.793 263 P CB 0.763 32.594 31.700 0.218 0.000 1.074 264 C N 1.877 121.192 119.300 0.025 0.000 2.571 264 C HA 0.537 4.996 4.460 -0.001 0.000 0.343 264 C C -0.552 174.523 174.990 0.142 0.000 1.082 264 C CA -0.663 58.377 59.018 0.036 0.000 1.339 264 C CB -1.519 26.182 27.740 -0.064 0.000 1.893 264 C HN 0.400 nan 8.230 nan 0.000 0.445 265 I N 5.726 126.368 120.570 0.119 0.000 2.416 265 I HA 0.349 4.519 4.170 -0.001 0.000 0.288 265 I C -0.111 176.103 176.117 0.162 0.000 1.051 265 I CA 0.085 61.471 61.300 0.144 0.000 1.375 265 I CB 1.310 39.355 38.000 0.076 0.000 1.407 265 I HN 0.382 nan 8.210 nan 0.000 0.516 266 V N 5.610 125.674 119.914 0.249 0.000 2.349 266 V HA 0.234 4.354 4.120 -0.001 0.000 0.284 266 V C -0.017 176.249 176.094 0.287 0.000 1.014 266 V CA -0.354 62.090 62.300 0.239 0.000 0.826 266 V CB 1.305 33.276 31.823 0.248 0.000 1.009 266 V HN 0.755 nan 8.190 nan 0.000 0.431 267 S N 6.487 122.309 115.700 0.204 0.000 2.474 267 S HA 0.589 5.058 4.470 -0.001 0.000 0.321 267 S C 0.354 175.078 174.600 0.207 0.000 1.080 267 S CA -0.733 57.592 58.200 0.209 0.000 1.106 267 S CB 0.622 63.908 63.200 0.144 0.000 0.984 267 S HN 0.641 nan 8.310 nan 0.000 0.464 268 M N 5.707 125.467 119.600 0.267 0.000 2.778 268 M HA 0.324 4.803 4.480 -0.001 0.000 0.359 268 M C -0.720 175.731 176.300 0.253 0.000 1.216 268 M CA -0.105 55.343 55.300 0.246 0.000 0.935 268 M CB -0.755 32.019 32.600 0.290 0.000 1.330 268 M HN 0.356 nan 8.290 nan 0.000 0.516 269 L N 1.532 122.900 121.223 0.241 0.000 2.417 269 L HA 0.262 4.602 4.340 -0.001 0.000 0.268 269 L C 1.460 178.458 176.870 0.214 0.000 1.158 269 L CA -0.016 55.002 54.840 0.295 0.000 0.819 269 L CB 0.916 43.174 42.059 0.331 0.000 1.112 269 L HN 0.404 nan 8.230 nan 0.000 0.458 270 T N -2.168 112.499 114.554 0.188 0.000 3.044 270 T HA 0.235 4.585 4.350 -0.001 0.000 0.260 270 T C 0.398 175.018 174.700 -0.132 0.000 1.019 270 T CA -0.205 61.909 62.100 0.023 0.000 0.921 270 T CB 0.232 69.108 68.868 0.013 0.000 1.053 270 T HN 0.526 nan 8.240 nan 0.000 0.533 271 K N 0.921 121.158 120.400 -0.272 0.000 2.480 271 K HA 0.522 4.842 4.320 -0.001 0.000 0.258 271 K C -0.850 175.698 176.600 -0.087 0.000 0.990 271 K CA -0.931 55.123 56.287 -0.387 0.000 0.857 271 K CB 2.215 34.146 32.500 -0.947 0.000 1.384 271 K HN 0.131 nan 8.250 nan 0.000 0.446 272 E N 0.694 120.879 120.200 -0.026 0.000 2.410 272 E HA 0.207 4.557 4.350 -0.001 0.000 0.255 272 E C -0.805 175.872 176.600 0.129 0.000 1.194 272 E CA -0.335 56.090 56.400 0.042 0.000 0.955 272 E CB 0.462 30.241 29.700 0.132 0.000 0.988 272 E HN 0.227 nan 8.360 nan 0.000 0.461 273 L N 1.376 122.554 121.223 -0.076 0.000 2.505 273 L HA 0.366 4.706 4.340 -0.001 0.000 0.266 273 L C -2.116 174.440 176.870 -0.522 0.000 0.954 273 L CA -0.376 54.395 54.840 -0.114 0.000 0.852 273 L CB 1.033 43.016 42.059 -0.126 0.000 1.282 273 L HN 0.445 nan 8.230 nan 0.000 0.403 274 Y N 4.750 124.800 120.300 -0.417 0.000 2.350 274 Y HA 0.427 4.976 4.550 -0.001 0.000 0.338 274 Y C 0.242 175.801 175.900 -0.568 0.000 0.961 274 Y CA -0.551 57.185 58.100 -0.606 0.000 1.100 274 Y CB 1.596 39.517 38.460 -0.899 0.000 1.179 274 Y HN 0.571 nan 8.280 nan 0.000 0.454 275 F N 0.718 120.605 119.950 -0.106 0.000 2.502 275 F HA -0.085 4.442 4.527 -0.001 0.000 0.298 275 F C 0.706 176.547 175.800 0.069 0.000 1.111 275 F CA -0.192 57.806 58.000 -0.002 0.000 1.445 275 F CB -0.617 38.401 39.000 0.031 0.000 1.081 275 F HN 0.440 nan 8.300 nan 0.000 0.558 276 Y N -0.632 119.792 120.300 0.207 0.000 2.316 276 Y HA 0.411 4.961 4.550 -0.001 0.000 0.324 276 Y C 0.838 176.752 175.900 0.025 0.000 1.267 276 Y CA -1.884 56.224 58.100 0.012 0.000 1.311 276 Y CB -0.145 38.288 38.460 -0.045 0.000 1.267 276 Y HN 0.004 nan 8.280 nan 0.000 0.516 277 H N 0.000 119.191 119.070 0.201 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 56.104 56.048 0.093 0.000 1.023 277 H CB 0.000 29.807 29.762 0.075 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496