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 3bks_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALKTDQILDK LNEKLAQVDR SKRSFTVILF VHLRQEGKVV RSVVLDFNDL DATA SEQUENCE KISEIELAVT STADYPAERI DASITIDDND FYLVATKETS FAALIEQGKV DATA SEQUENCE DITGNKQAFL TLDEKFRNK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.573 177.584 -0.018 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 3 L N 2.824 124.038 121.223 -0.014 0.000 2.334 3 L HA 0.476 4.816 4.340 -0.000 0.000 0.273 3 L C 1.264 178.118 176.870 -0.027 0.000 1.013 3 L CA -1.137 53.696 54.840 -0.012 0.000 0.816 3 L CB 1.603 43.665 42.059 0.004 0.000 1.278 3 L HN 0.719 nan 8.230 nan 0.000 0.431 4 K N 0.694 121.057 120.400 -0.061 0.000 2.103 4 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 4 K C 1.768 178.359 176.600 -0.015 0.000 1.048 4 K CA 1.465 57.648 56.287 -0.173 0.000 0.930 4 K CB -0.202 32.099 32.500 -0.332 0.000 0.716 4 K HN 0.683 nan 8.250 nan 0.000 0.444 5 T N 1.925 116.559 114.554 0.132 0.000 2.778 5 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 5 T C 1.213 176.022 174.700 0.181 0.000 1.050 5 T CA 1.476 63.734 62.100 0.264 0.000 1.137 5 T CB -0.218 68.798 68.868 0.246 0.000 0.860 5 T HN 0.202 nan 8.240 nan 0.000 0.468 6 D N 1.211 121.665 120.400 0.091 0.000 2.221 6 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 6 D C 2.187 178.535 176.300 0.079 0.000 0.982 6 D CA 0.942 54.980 54.000 0.065 0.000 0.857 6 D CB -0.184 40.632 40.800 0.028 0.000 0.934 6 D HN 0.521 nan 8.370 nan 0.000 0.475 7 Q N -0.662 119.192 119.800 0.089 0.000 2.369 7 Q HA -0.037 4.303 4.340 -0.000 0.000 0.206 7 Q C 1.472 177.570 176.000 0.162 0.000 0.963 7 Q CA 0.402 56.266 55.803 0.100 0.000 0.894 7 Q CB 0.380 29.156 28.738 0.063 0.000 0.965 7 Q HN 0.186 nan 8.270 nan 0.000 0.475 8 I N -0.711 119.984 120.570 0.207 0.000 4.227 8 I HA 0.013 4.182 4.170 -0.000 0.000 0.334 8 I C 1.205 177.406 176.117 0.139 0.000 1.341 8 I CA 0.232 61.645 61.300 0.188 0.000 1.123 8 I CB 0.403 38.531 38.000 0.214 0.000 1.097 8 I HN 0.085 nan 8.210 nan 0.000 0.399 9 L N 0.141 121.443 121.223 0.131 0.000 2.042 9 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 9 L C 1.913 178.830 176.870 0.078 0.000 1.076 9 L CA 1.463 56.365 54.840 0.104 0.000 0.749 9 L CB -0.704 41.403 42.059 0.080 0.000 0.893 9 L HN 0.210 nan 8.230 nan 0.000 0.432 10 D N 0.063 120.504 120.400 0.069 0.000 2.123 10 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 10 D C 2.123 178.460 176.300 0.062 0.000 0.992 10 D CA 1.293 55.327 54.000 0.057 0.000 0.833 10 D CB -0.052 40.778 40.800 0.049 0.000 0.954 10 D HN 0.104 nan 8.370 nan 0.000 0.455 11 K N 0.419 120.863 120.400 0.072 0.000 2.097 11 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 11 K C 2.129 178.786 176.600 0.094 0.000 1.050 11 K CA 0.585 56.917 56.287 0.074 0.000 0.938 11 K CB -0.207 32.337 32.500 0.073 0.000 0.718 11 K HN 0.107 nan 8.250 nan 0.000 0.442 12 L N 0.484 121.769 121.223 0.103 0.000 2.056 12 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 12 L C 1.887 178.813 176.870 0.094 0.000 1.078 12 L CA 0.972 55.883 54.840 0.118 0.000 0.749 12 L CB -0.598 41.520 42.059 0.100 0.000 0.901 12 L HN 0.241 nan 8.230 nan 0.000 0.433 13 N N 0.097 118.838 118.700 0.068 0.000 2.223 13 N HA -0.220 4.520 4.740 -0.000 0.000 0.185 13 N C 1.738 177.281 175.510 0.055 0.000 1.016 13 N CA 1.116 54.196 53.050 0.050 0.000 0.863 13 N CB -0.084 38.425 38.487 0.037 0.000 0.983 13 N HN 0.408 nan 8.380 nan 0.000 0.429 14 E N 1.024 121.260 120.200 0.060 0.000 2.051 14 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 14 E C 1.539 178.179 176.600 0.067 0.000 0.991 14 E CA 1.113 57.547 56.400 0.056 0.000 0.799 14 E CB 0.163 29.894 29.700 0.052 0.000 0.748 14 E HN 0.305 nan 8.360 nan 0.000 0.449 15 K N 0.180 120.635 120.400 0.092 0.000 2.057 15 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 15 K C 2.293 178.963 176.600 0.118 0.000 1.050 15 K CA 0.934 57.288 56.287 0.112 0.000 0.935 15 K CB -0.117 32.486 32.500 0.173 0.000 0.715 15 K HN 0.157 nan 8.250 nan 0.000 0.439 16 L N 0.704 121.997 121.223 0.116 0.000 2.042 16 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 16 L C 2.536 179.454 176.870 0.080 0.000 1.076 16 L CA 1.222 56.124 54.840 0.105 0.000 0.749 16 L CB -0.597 41.499 42.059 0.062 0.000 0.893 16 L HN 0.228 nan 8.230 nan 0.000 0.432 17 A N -1.089 121.769 122.820 0.062 0.000 2.070 17 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 17 A C 2.104 179.718 177.584 0.050 0.000 1.159 17 A CA 1.257 53.324 52.037 0.049 0.000 0.656 17 A CB -0.225 18.799 19.000 0.040 0.000 0.800 17 A HN 0.422 nan 8.150 nan 0.000 0.453 18 Q N -0.466 119.369 119.800 0.058 0.000 2.360 18 Q HA 0.157 4.496 4.340 -0.000 0.000 0.202 18 Q C 0.129 176.163 176.000 0.057 0.000 0.915 18 Q CA 0.099 55.933 55.803 0.051 0.000 0.943 18 Q CB -0.047 28.718 28.738 0.045 0.000 1.064 18 Q HN 0.405 nan 8.270 nan 0.000 0.511 19 V N 2.911 122.871 119.914 0.076 0.000 2.572 19 V HA -0.031 4.089 4.120 -0.000 0.000 0.291 19 V C 0.417 176.552 176.094 0.068 0.000 1.039 19 V CA -0.516 61.835 62.300 0.085 0.000 1.055 19 V CB 0.726 32.624 31.823 0.125 0.000 0.969 19 V HN 0.116 nan 8.190 nan 0.000 0.482 20 D N 3.895 124.330 120.400 0.059 0.000 2.450 20 D HA 0.049 4.689 4.640 -0.000 0.000 0.247 20 D C 0.995 177.328 176.300 0.055 0.000 1.162 20 D CA 0.012 54.041 54.000 0.048 0.000 0.879 20 D CB 0.859 41.682 40.800 0.040 0.000 1.163 20 D HN 0.364 nan 8.370 nan 0.000 0.472 21 R N 1.262 121.790 120.500 0.048 0.000 2.240 21 R HA 0.025 4.365 4.340 -0.000 0.000 0.203 21 R C 1.809 178.135 176.300 0.043 0.000 1.011 21 R CA 0.828 56.957 56.100 0.049 0.000 1.007 21 R CB 0.164 30.489 30.300 0.041 0.000 0.911 21 R HN 0.448 nan 8.270 nan 0.000 0.468 22 S N -1.194 114.528 115.700 0.037 0.000 2.540 22 S HA 0.208 4.678 4.470 -0.000 0.000 0.218 22 S C 0.625 175.244 174.600 0.031 0.000 0.977 22 S CA -0.205 58.014 58.200 0.031 0.000 0.918 22 S CB 0.384 63.599 63.200 0.025 0.000 0.806 22 S HN -0.032 nan 8.310 nan 0.000 0.496 23 K N 2.153 122.576 120.400 0.037 0.000 2.762 23 K HA 0.330 4.649 4.320 -0.000 0.000 0.180 23 K C -1.001 175.628 176.600 0.048 0.000 1.067 23 K CA -0.443 55.866 56.287 0.037 0.000 0.973 23 K CB 0.596 33.114 32.500 0.031 0.000 1.290 23 K HN 0.061 nan 8.250 nan 0.000 0.604 24 R N 1.001 121.533 120.500 0.052 0.000 2.254 24 R HA 0.145 4.485 4.340 -0.000 0.000 0.318 24 R C 0.965 177.305 176.300 0.067 0.000 1.031 24 R CA -0.157 55.984 56.100 0.069 0.000 0.905 24 R CB 1.258 31.598 30.300 0.066 0.000 1.050 24 R HN 0.532 nan 8.270 nan 0.000 0.456 25 S N 1.437 117.192 115.700 0.092 0.000 2.631 25 S HA 0.177 4.647 4.470 -0.000 0.000 0.246 25 S C 0.117 174.801 174.600 0.140 0.000 1.068 25 S CA -0.311 57.944 58.200 0.091 0.000 0.995 25 S CB 0.306 63.551 63.200 0.074 0.000 0.944 25 S HN 0.403 nan 8.310 nan 0.000 0.529 26 F N 3.942 123.877 119.950 -0.025 0.000 2.366 26 F HA 0.595 5.121 4.527 -0.000 0.000 0.366 26 F C 0.304 176.088 175.800 -0.027 0.000 1.096 26 F CA -0.171 57.784 58.000 -0.074 0.000 1.060 26 F CB 1.755 40.664 39.000 -0.153 0.000 1.282 26 F HN 0.175 nan 8.300 nan 0.000 0.450 27 T N 2.534 116.902 114.554 -0.310 0.000 3.339 27 T HA 0.317 4.667 4.350 -0.000 0.000 0.292 27 T C 0.109 174.681 174.700 -0.214 0.000 1.012 27 T CA 0.072 62.080 62.100 -0.153 0.000 0.937 27 T CB -1.011 67.833 68.868 -0.040 0.000 1.164 27 T HN 0.404 nan 8.240 nan 0.000 0.509 28 V N -0.013 119.607 119.914 -0.490 0.000 3.096 28 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 28 V C 0.038 176.063 176.094 -0.115 0.000 1.088 28 V CA -0.852 61.241 62.300 -0.345 0.000 1.129 28 V CB 0.152 31.652 31.823 -0.538 0.000 1.014 28 V HN 0.278 nan 8.190 nan 0.000 0.486 29 I N 4.401 124.907 120.570 -0.107 0.000 2.355 29 I HA 0.511 4.681 4.170 -0.000 0.000 0.288 29 I C -0.201 175.859 176.117 -0.095 0.000 0.999 29 I CA -0.505 60.743 61.300 -0.085 0.000 1.163 29 I CB 0.962 38.917 38.000 -0.074 0.000 1.316 29 I HN 0.620 nan 8.210 nan 0.000 0.454 30 L N 6.006 127.199 121.223 -0.050 0.000 2.333 30 L HA 0.495 4.835 4.340 -0.000 0.000 0.280 30 L C -0.724 176.239 176.870 0.155 0.000 1.004 30 L CA -0.659 54.173 54.840 -0.014 0.000 0.820 30 L CB 1.834 43.814 42.059 -0.131 0.000 1.247 30 L HN 0.215 nan 8.230 nan 0.000 0.416 31 F N 2.546 122.418 119.950 -0.131 0.000 2.394 31 F HA 0.465 4.991 4.527 -0.001 0.000 0.340 31 F C 0.230 175.866 175.800 -0.272 0.000 1.105 31 F CA -0.781 57.071 58.000 -0.246 0.000 1.124 31 F CB 1.808 40.663 39.000 -0.242 0.000 1.145 31 F HN -0.018 nan 8.300 nan 0.000 0.505 32 V N 4.649 124.369 119.914 -0.323 0.000 2.444 32 V HA 0.300 4.420 4.120 -0.000 0.000 0.294 32 V C -0.630 175.191 176.094 -0.455 0.000 1.022 32 V CA -0.802 61.320 62.300 -0.296 0.000 0.850 32 V CB 1.459 33.123 31.823 -0.265 0.000 0.992 32 V HN 0.544 nan 8.190 nan 0.000 0.426 33 H N 5.620 124.657 119.070 -0.055 0.000 2.595 33 H HA 0.484 5.039 4.556 -0.001 0.000 0.313 33 H C -0.541 174.744 175.328 -0.072 0.000 1.023 33 H CA -0.401 55.610 56.048 -0.061 0.000 1.218 33 H CB 1.649 31.406 29.762 -0.008 0.000 1.403 33 H HN 0.448 nan 8.280 nan 0.000 0.477 34 L N 3.977 125.196 121.223 -0.006 0.000 2.276 34 L HA 0.381 4.721 4.340 -0.000 0.000 0.286 34 L C 0.796 177.673 176.870 0.011 0.000 1.061 34 L CA -0.348 54.472 54.840 -0.033 0.000 0.807 34 L CB 0.886 42.886 42.059 -0.099 0.000 1.177 34 L HN 0.349 nan 8.230 nan 0.000 0.429 35 R N 2.936 123.451 120.500 0.026 0.000 2.540 35 R HA 0.516 4.856 4.340 -0.000 0.000 0.287 35 R C -0.840 175.473 176.300 0.021 0.000 0.980 35 R CA -0.707 55.408 56.100 0.024 0.000 0.966 35 R CB 1.699 32.017 30.300 0.029 0.000 1.106 35 R HN 0.572 nan 8.270 nan 0.000 0.480 36 Q N 1.510 121.318 119.800 0.013 0.000 2.304 36 Q HA 0.118 4.458 4.340 -0.000 0.000 0.270 36 Q C -0.842 175.162 176.000 0.007 0.000 1.035 36 Q CA -0.597 55.212 55.803 0.010 0.000 0.781 36 Q CB 2.172 30.912 28.738 0.004 0.000 1.261 36 Q HN 0.528 nan 8.270 nan 0.000 0.444 37 E N 0.761 120.966 120.200 0.008 0.000 2.440 37 E HA -0.277 4.073 4.350 -0.000 0.000 0.246 37 E C 0.541 177.145 176.600 0.006 0.000 1.165 37 E CA 1.304 57.708 56.400 0.006 0.000 0.726 37 E CB -1.361 28.341 29.700 0.003 0.000 1.271 37 E HN 1.188 nan 8.360 nan 0.000 0.397 38 G N -0.280 108.525 108.800 0.009 0.000 2.176 38 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.253 38 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.253 38 G C 0.185 175.088 174.900 0.004 0.000 0.979 38 G CA 0.990 46.095 45.100 0.007 0.000 0.641 38 G HN 0.518 nan 8.290 nan 0.000 0.530 39 K N -0.298 120.104 120.400 0.002 0.000 2.328 39 K HA 0.792 5.112 4.320 -0.000 0.000 0.246 39 K C -0.199 176.401 176.600 -0.000 0.000 0.955 39 K CA -1.134 55.151 56.287 -0.002 0.000 0.817 39 K CB 2.811 35.308 32.500 -0.005 0.000 1.208 39 K HN 0.111 nan 8.250 nan 0.000 0.432 40 V N 2.960 122.870 119.914 -0.006 0.000 2.521 40 V HA -0.010 4.109 4.120 -0.000 0.000 0.286 40 V C 1.037 177.131 176.094 -0.001 0.000 1.034 40 V CA -0.105 62.196 62.300 0.001 0.000 1.045 40 V CB 0.844 32.659 31.823 -0.014 0.000 0.974 40 V HN 0.801 nan 8.190 nan 0.000 0.480 41 V N 2.153 122.068 119.914 0.001 0.000 3.612 41 V HA 0.475 4.595 4.120 -0.000 0.000 0.268 41 V C 0.608 176.696 176.094 -0.011 0.000 1.365 41 V CA 0.135 62.432 62.300 -0.005 0.000 1.044 41 V CB -0.021 31.798 31.823 -0.006 0.000 0.820 41 V HN 0.757 nan 8.190 nan 0.000 0.444 42 R N -0.053 120.438 120.500 -0.014 0.000 2.604 42 R HA 0.670 5.010 4.340 -0.000 0.000 0.270 42 R C -1.543 174.734 176.300 -0.037 0.000 1.052 42 R CA -0.086 55.994 56.100 -0.033 0.000 0.902 42 R CB 2.390 32.657 30.300 -0.055 0.000 1.233 42 R HN 0.330 nan 8.270 nan 0.000 0.455 43 S N 2.047 117.716 115.700 -0.051 0.000 2.500 43 S HA 0.607 5.077 4.470 -0.000 0.000 0.301 43 S C -0.902 173.559 174.600 -0.232 0.000 1.092 43 S CA -0.703 57.435 58.200 -0.103 0.000 1.030 43 S CB 1.860 65.079 63.200 0.032 0.000 1.031 43 S HN 0.454 nan 8.310 nan 0.000 0.483 44 V N 0.216 119.925 119.914 -0.341 0.000 3.040 44 V HA 0.867 4.987 4.120 -0.000 0.000 0.312 44 V C -0.887 174.925 176.094 -0.469 0.000 1.115 44 V CA -0.874 61.220 62.300 -0.343 0.000 0.998 44 V CB 1.652 33.318 31.823 -0.262 0.000 1.042 44 V HN 0.536 nan 8.190 nan 0.000 0.433 45 V N 3.493 123.138 119.914 -0.448 0.000 2.435 45 V HA 0.476 4.596 4.120 -0.000 0.000 0.290 45 V C -0.030 175.883 176.094 -0.302 0.000 1.030 45 V CA -0.537 61.480 62.300 -0.471 0.000 0.881 45 V CB 1.307 32.758 31.823 -0.620 0.000 0.983 45 V HN 0.788 nan 8.190 nan 0.000 0.445 46 L N 4.204 125.283 121.223 -0.239 0.000 2.268 46 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 46 L C -0.148 176.480 176.870 -0.404 0.000 1.064 46 L CA -0.120 54.532 54.840 -0.314 0.000 0.824 46 L CB 0.691 42.647 42.059 -0.171 0.000 1.202 46 L HN 0.601 nan 8.230 nan 0.000 0.433 47 D N 3.159 123.302 120.400 -0.428 0.000 2.473 47 D HA 0.162 4.802 4.640 -0.000 0.000 0.226 47 D C 0.387 176.502 176.300 -0.307 0.000 1.089 47 D CA -0.399 53.446 54.000 -0.258 0.000 0.883 47 D CB 0.777 41.528 40.800 -0.081 0.000 1.029 47 D HN 0.251 nan 8.370 nan 0.000 0.517 48 F N 2.316 122.227 119.950 -0.065 0.000 2.780 48 F HA 0.055 4.583 4.527 0.001 0.000 0.299 48 F C 2.058 177.838 175.800 -0.033 0.000 1.146 48 F CA -0.070 57.903 58.000 -0.046 0.000 1.428 48 F CB -0.201 38.722 39.000 -0.128 0.000 1.115 48 F HN 0.310 nan 8.300 nan 0.000 0.583 49 N N 0.630 119.388 118.700 0.096 0.000 2.092 49 N HA -0.155 4.584 4.740 -0.000 0.000 0.189 49 N C 1.287 176.837 175.510 0.067 0.000 1.040 49 N CA 1.738 54.833 53.050 0.074 0.000 0.845 49 N CB -0.139 38.387 38.487 0.065 0.000 1.017 49 N HN -0.047 nan 8.380 nan 0.000 0.426 50 D N -0.080 120.352 120.400 0.054 0.000 2.349 50 D HA 0.154 4.793 4.640 -0.000 0.000 0.215 50 D C -0.070 176.243 176.300 0.022 0.000 1.016 50 D CA 0.070 54.094 54.000 0.039 0.000 0.870 50 D CB 0.091 40.916 40.800 0.042 0.000 0.917 50 D HN 0.266 nan 8.370 nan 0.000 0.524 51 L N 0.151 121.374 121.223 0.001 0.000 3.573 51 L HA -0.283 4.057 4.340 -0.000 0.000 0.578 51 L C -0.089 176.744 176.870 -0.062 0.000 1.299 51 L CA 0.449 55.274 54.840 -0.024 0.000 0.914 51 L CB -1.524 40.567 42.059 0.054 0.000 1.563 51 L HN 0.196 nan 8.230 nan 0.000 0.860 52 K N -0.442 119.882 120.400 -0.127 0.000 2.556 52 K HA 0.867 5.187 4.320 -0.000 0.000 0.274 52 K C -0.933 175.574 176.600 -0.155 0.000 0.966 52 K CA -1.146 55.083 56.287 -0.097 0.000 0.865 52 K CB 2.401 34.878 32.500 -0.038 0.000 1.444 52 K HN 0.106 nan 8.250 nan 0.000 0.433 53 I N 2.130 122.633 120.570 -0.112 0.000 2.406 53 I HA 0.315 4.484 4.170 -0.000 0.000 0.290 53 I C -0.757 175.308 176.117 -0.085 0.000 0.999 53 I CA -0.558 60.669 61.300 -0.121 0.000 1.124 53 I CB 2.086 40.037 38.000 -0.081 0.000 1.289 53 I HN 0.886 nan 8.210 nan 0.000 0.441 54 S N 3.865 119.503 115.700 -0.104 0.000 2.549 54 S HA 0.454 4.923 4.470 -0.000 0.000 0.280 54 S C -0.871 173.660 174.600 -0.115 0.000 1.109 54 S CA -0.931 57.223 58.200 -0.076 0.000 0.905 54 S CB 2.110 65.294 63.200 -0.026 0.000 1.081 54 S HN 0.647 nan 8.310 nan 0.000 0.477 55 E N 1.383 121.530 120.200 -0.090 0.000 2.373 55 E HA 0.447 4.797 4.350 -0.000 0.000 0.267 55 E C -0.196 176.340 176.600 -0.106 0.000 1.032 55 E CA -0.515 55.821 56.400 -0.106 0.000 0.889 55 E CB 0.414 30.071 29.700 -0.070 0.000 0.984 55 E HN 0.664 nan 8.360 nan 0.000 0.425 56 I N -0.565 119.917 120.570 -0.147 0.000 3.264 56 I HA 0.491 4.660 4.170 -0.000 0.000 0.309 56 I C -0.053 176.022 176.117 -0.069 0.000 1.099 56 I CA -1.267 59.961 61.300 -0.120 0.000 0.989 56 I CB 1.313 39.169 38.000 -0.239 0.000 1.250 56 I HN 0.391 nan 8.210 nan 0.000 0.478 57 E N 1.107 121.293 120.200 -0.023 0.000 2.442 57 E HA 0.067 4.417 4.350 -0.000 0.000 0.262 57 E C -0.730 175.877 176.600 0.011 0.000 1.004 57 E CA -0.409 55.992 56.400 0.003 0.000 0.928 57 E CB 0.825 30.543 29.700 0.029 0.000 0.937 57 E HN 0.442 nan 8.360 nan 0.000 0.446 58 L N 4.102 125.331 121.223 0.009 0.000 2.534 58 L HA 0.076 4.416 4.340 -0.000 0.000 0.271 58 L C 0.565 177.450 176.870 0.024 0.000 1.178 58 L CA 1.568 56.417 54.840 0.015 0.000 0.907 58 L CB 0.018 42.078 42.059 0.002 0.000 1.164 58 L HN 0.766 nan 8.230 nan 0.000 0.482 59 A N 2.542 125.391 122.820 0.048 0.000 2.979 59 A HA -0.172 4.147 4.320 -0.000 0.000 0.260 59 A C 0.470 178.013 177.584 -0.068 0.000 1.282 59 A CA 1.033 53.015 52.037 -0.092 0.000 0.971 59 A CB -2.982 15.953 19.000 -0.110 0.000 1.124 59 A HN 1.596 nan 8.150 nan 0.000 0.826 60 V N -2.690 117.298 119.914 0.124 0.000 2.881 60 V HA 0.698 4.818 4.120 -0.000 0.000 0.303 60 V C 1.346 177.636 176.094 0.327 0.000 1.070 60 V CA 0.722 63.124 62.300 0.171 0.000 1.074 60 V CB 1.252 33.179 31.823 0.174 0.000 1.012 60 V HN 1.032 nan 8.190 nan 0.000 0.482 61 T N 1.427 116.107 114.554 0.211 0.000 3.054 61 T HA 0.200 4.550 4.350 -0.000 0.000 0.259 61 T C 0.657 175.422 174.700 0.109 0.000 1.092 61 T CA 0.932 63.133 62.100 0.169 0.000 1.121 61 T CB -0.400 68.504 68.868 0.059 0.000 0.912 61 T HN 1.494 nan 8.240 nan 0.000 0.489 62 S N -0.406 115.413 115.700 0.198 0.000 2.595 62 S HA 0.591 5.061 4.470 -0.000 0.000 0.270 62 S C -0.607 174.150 174.600 0.260 0.000 1.145 62 S CA -0.380 57.911 58.200 0.152 0.000 0.825 62 S CB 1.634 64.846 63.200 0.021 0.000 1.107 62 S HN 0.471 nan 8.310 nan 0.000 0.461 63 T N -2.418 112.305 114.554 0.282 0.000 2.804 63 T HA 0.825 5.175 4.350 -0.000 0.000 0.290 63 T C 1.269 176.041 174.700 0.119 0.000 1.099 63 T CA -0.356 61.872 62.100 0.215 0.000 1.011 63 T CB 0.974 70.008 68.868 0.277 0.000 1.291 63 T HN 1.501 nan 8.240 nan 0.000 0.523 64 A N 0.414 123.270 122.820 0.059 0.000 1.933 64 A HA -0.014 4.305 4.320 -0.000 0.000 0.218 64 A C 1.840 179.398 177.584 -0.044 0.000 1.175 64 A CA 1.808 53.849 52.037 0.008 0.000 0.628 64 A CB -1.074 17.922 19.000 -0.006 0.000 0.814 64 A HN 0.862 nan 8.150 nan 0.000 0.444 65 D N -1.840 118.497 120.400 -0.105 0.000 2.194 65 D HA -0.015 4.625 4.640 -0.000 0.000 0.204 65 D C -0.423 175.612 176.300 -0.441 0.000 0.964 65 D CA 1.015 54.814 54.000 -0.335 0.000 0.846 65 D CB -0.069 40.398 40.800 -0.555 0.000 0.962 65 D HN 0.541 nan 8.370 nan 0.000 0.490 66 Y N 0.889 121.245 120.300 0.094 0.000 2.787 66 Y HA 0.290 4.839 4.550 -0.003 0.000 0.352 66 Y C -2.135 173.777 175.900 0.020 0.000 1.027 66 Y CA -2.575 55.576 58.100 0.084 0.000 1.219 66 Y CB 1.232 39.832 38.460 0.234 0.000 1.110 66 Y HN -0.132 nan 8.280 nan 0.000 0.614 67 P HA 0.073 nan 4.420 nan 0.000 0.273 67 P C 0.688 177.977 177.300 -0.018 0.000 1.250 67 P CA 0.219 63.338 63.100 0.031 0.000 0.793 67 P CB 1.349 33.055 31.700 0.010 0.000 1.011 68 A N 1.788 124.584 122.820 -0.039 0.000 1.917 68 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 68 A C 1.872 179.412 177.584 -0.073 0.000 1.182 68 A CA 2.063 54.054 52.037 -0.077 0.000 0.633 68 A CB -1.391 17.580 19.000 -0.049 0.000 0.819 68 A HN 0.712 nan 8.150 nan 0.000 0.448 69 E N -0.036 120.138 120.200 -0.043 0.000 2.409 69 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 69 E C 1.750 178.328 176.600 -0.037 0.000 1.024 69 E CA 1.374 57.752 56.400 -0.037 0.000 0.861 69 E CB -0.296 29.390 29.700 -0.023 0.000 0.788 69 E HN 0.639 nan 8.360 nan 0.000 0.521 70 R N 0.816 121.296 120.500 -0.032 0.000 2.223 70 R HA 0.244 4.584 4.340 -0.000 0.000 0.198 70 R C 0.719 176.990 176.300 -0.049 0.000 0.984 70 R CA 0.061 56.154 56.100 -0.011 0.000 1.018 70 R CB 0.012 30.341 30.300 0.049 0.000 0.945 70 R HN 0.059 nan 8.270 nan 0.000 0.479 71 I N 1.912 122.405 120.570 -0.128 0.000 2.416 71 I HA 0.001 4.170 4.170 -0.000 0.000 0.288 71 I C 0.460 176.482 176.117 -0.158 0.000 1.051 71 I CA -0.019 61.147 61.300 -0.223 0.000 1.375 71 I CB 1.405 39.118 38.000 -0.477 0.000 1.407 71 I HN 0.187 nan 8.210 nan 0.000 0.516 72 D N 5.341 125.656 120.400 -0.143 0.000 2.183 72 D HA 0.138 4.777 4.640 -0.000 0.000 0.205 72 D C 0.520 176.760 176.300 -0.099 0.000 0.962 72 D CA 0.829 54.755 54.000 -0.123 0.000 0.849 72 D CB 0.533 41.239 40.800 -0.157 0.000 0.978 72 D HN 0.626 nan 8.370 nan 0.000 0.488 73 A N -0.352 122.412 122.820 -0.093 0.000 2.608 73 A HA 0.554 4.874 4.320 -0.000 0.000 0.292 73 A C -1.230 176.438 177.584 0.140 0.000 1.066 73 A CA -0.503 51.554 52.037 0.033 0.000 0.676 73 A CB 1.748 20.777 19.000 0.049 0.000 1.277 73 A HN -0.068 nan 8.150 nan 0.000 0.413 74 S N 0.101 115.949 115.700 0.247 0.000 2.536 74 S HA 0.764 5.234 4.470 -0.000 0.000 0.287 74 S C -1.025 173.700 174.600 0.209 0.000 1.101 74 S CA -0.368 57.986 58.200 0.256 0.000 0.950 74 S CB 1.545 64.873 63.200 0.215 0.000 1.056 74 S HN 0.889 nan 8.310 nan 0.000 0.481 75 I N 1.978 122.614 120.570 0.110 0.000 2.582 75 I HA 0.489 4.658 4.170 -0.000 0.000 0.292 75 I C -1.076 175.063 176.117 0.036 0.000 1.066 75 I CA -0.186 61.048 61.300 -0.109 0.000 1.053 75 I CB 1.944 39.587 38.000 -0.595 0.000 1.241 75 I HN 0.518 nan 8.210 nan 0.000 0.421 76 T N 8.169 122.756 114.554 0.055 0.000 2.771 76 T HA 0.600 4.950 4.350 -0.000 0.000 0.281 76 T C -0.607 174.125 174.700 0.053 0.000 0.982 76 T CA -0.280 61.878 62.100 0.096 0.000 0.978 76 T CB 1.005 69.926 68.868 0.088 0.000 0.930 76 T HN 0.487 nan 8.240 nan 0.000 0.447 77 I N 1.827 122.439 120.570 0.068 0.000 2.775 77 I HA 0.346 4.515 4.170 -0.000 0.000 0.295 77 I C -1.354 174.817 176.117 0.091 0.000 1.287 77 I CA -0.939 60.417 61.300 0.093 0.000 1.029 77 I CB 2.172 40.274 38.000 0.169 0.000 1.282 77 I HN 0.408 nan 8.210 nan 0.000 0.426 78 D N 4.918 125.373 120.400 0.092 0.000 2.414 78 D HA 0.015 4.655 4.640 -0.000 0.000 0.242 78 D C 0.561 176.933 176.300 0.120 0.000 1.129 78 D CA 0.326 54.375 54.000 0.082 0.000 0.885 78 D CB 1.267 42.109 40.800 0.069 0.000 1.198 78 D HN 0.632 nan 8.370 nan 0.000 0.437 79 D N 1.747 122.203 120.400 0.093 0.000 2.157 79 D HA -0.245 4.395 4.640 -0.000 0.000 0.191 79 D C 1.223 177.633 176.300 0.182 0.000 1.004 79 D CA 1.546 55.619 54.000 0.121 0.000 0.854 79 D CB 0.136 40.972 40.800 0.061 0.000 0.936 79 D HN 0.223 nan 8.370 nan 0.000 0.446 80 N N 0.017 118.794 118.700 0.127 0.000 2.188 80 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 80 N C 1.206 176.828 175.510 0.187 0.000 1.018 80 N CA 1.087 54.222 53.050 0.142 0.000 0.858 80 N CB -0.238 38.297 38.487 0.080 0.000 0.989 80 N HN 0.354 nan 8.380 nan 0.000 0.426 81 D N -0.091 120.398 120.400 0.149 0.000 2.149 81 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 81 D C 1.686 178.047 176.300 0.102 0.000 0.972 81 D CA 0.357 54.421 54.000 0.106 0.000 0.835 81 D CB -0.320 40.534 40.800 0.090 0.000 0.966 81 D HN 0.181 nan 8.370 nan 0.000 0.476 82 F N 0.575 120.556 119.950 0.051 0.000 2.146 82 F HA -0.230 4.299 4.527 0.003 0.000 0.298 82 F C 2.276 178.100 175.800 0.041 0.000 1.096 82 F CA 1.032 59.054 58.000 0.038 0.000 1.275 82 F CB -0.450 38.599 39.000 0.081 0.000 1.008 82 F HN -0.066 nan 8.300 nan 0.000 0.480 83 Y N 0.624 120.974 120.300 0.084 0.000 2.207 83 Y HA -0.225 4.325 4.550 -0.001 0.000 0.287 83 Y C 1.917 177.765 175.900 -0.088 0.000 1.156 83 Y CA 1.892 59.992 58.100 -0.000 0.000 1.182 83 Y CB -0.523 37.974 38.460 0.062 0.000 0.979 83 Y HN 0.111 nan 8.280 nan 0.000 0.521 84 L N -1.261 119.905 121.223 -0.095 0.000 2.093 84 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 84 L C 2.320 179.027 176.870 -0.272 0.000 1.085 84 L CA 0.919 55.645 54.840 -0.189 0.000 0.755 84 L CB -0.665 41.365 42.059 -0.048 0.000 0.904 84 L HN 0.129 nan 8.230 nan 0.000 0.435 85 V N 0.176 119.881 119.914 -0.349 0.000 2.358 85 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 85 V C 2.738 178.616 176.094 -0.360 0.000 1.047 85 V CA 1.757 63.787 62.300 -0.450 0.000 1.035 85 V CB -0.824 30.498 31.823 -0.835 0.000 0.658 85 V HN 0.466 nan 8.190 nan 0.000 0.452 86 A N 0.573 123.084 122.820 -0.516 0.000 2.019 86 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 86 A C 2.194 179.715 177.584 -0.105 0.000 1.164 86 A CA 2.106 53.926 52.037 -0.361 0.000 0.644 86 A CB -0.693 18.036 19.000 -0.453 0.000 0.805 86 A HN 0.642 nan 8.150 nan 0.000 0.449 87 T N -3.802 110.579 114.554 -0.289 0.000 3.163 87 T HA 0.295 4.644 4.350 -0.000 0.000 0.252 87 T C 0.460 175.062 174.700 -0.163 0.000 1.056 87 T CA 0.309 62.250 62.100 -0.264 0.000 0.947 87 T CB -0.316 68.242 68.868 -0.516 0.000 1.016 87 T HN 0.513 nan 8.240 nan 0.000 0.554 88 K N 0.715 121.057 120.400 -0.096 0.000 3.160 88 K HA -0.211 4.108 4.320 -0.000 0.000 0.280 88 K C 0.544 177.081 176.600 -0.105 0.000 1.154 88 K CA 1.131 57.363 56.287 -0.092 0.000 0.822 88 K CB -1.536 30.875 32.500 -0.149 0.000 1.239 88 K HN 0.585 nan 8.250 nan 0.000 0.489 89 E N -0.240 119.887 120.200 -0.122 0.000 2.400 89 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 89 E C 0.859 177.411 176.600 -0.081 0.000 1.012 89 E CA 0.639 56.983 56.400 -0.093 0.000 0.875 89 E CB 0.621 30.268 29.700 -0.088 0.000 0.859 89 E HN 0.320 nan 8.360 nan 0.000 0.498 90 T N -0.763 113.728 114.554 -0.106 0.000 2.671 90 T HA 0.364 4.714 4.350 -0.000 0.000 0.300 90 T C -1.463 173.157 174.700 -0.134 0.000 1.238 90 T CA -0.542 61.501 62.100 -0.096 0.000 1.020 90 T CB 1.576 70.396 68.868 -0.080 0.000 1.503 90 T HN 0.092 nan 8.240 nan 0.000 0.497 91 S N -0.140 115.490 115.700 -0.116 0.000 2.634 91 S HA 0.644 5.114 4.470 -0.000 0.000 0.296 91 S C 0.383 174.908 174.600 -0.125 0.000 1.104 91 S CA -0.689 57.435 58.200 -0.128 0.000 0.920 91 S CB 0.974 64.166 63.200 -0.013 0.000 1.111 91 S HN 0.488 nan 8.310 nan 0.000 0.493 92 F N 1.121 121.095 119.950 0.040 0.000 2.134 92 F HA 0.032 4.558 4.527 -0.001 0.000 0.299 92 F C 2.917 178.733 175.800 0.028 0.000 1.097 92 F CA 1.615 59.636 58.000 0.035 0.000 1.264 92 F CB -1.151 37.906 39.000 0.095 0.000 1.001 92 F HN 0.815 nan 8.300 nan 0.000 0.479 93 A N 0.146 123.092 122.820 0.210 0.000 1.892 93 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 93 A C 2.454 180.085 177.584 0.077 0.000 1.188 93 A CA 2.302 54.413 52.037 0.124 0.000 0.631 93 A CB -1.404 17.653 19.000 0.095 0.000 0.822 93 A HN 0.333 nan 8.150 nan 0.000 0.447 94 A N -0.603 122.247 122.820 0.051 0.000 1.930 94 A HA 0.017 4.336 4.320 -0.000 0.000 0.217 94 A C 2.182 179.784 177.584 0.031 0.000 1.175 94 A CA 1.445 53.498 52.037 0.027 0.000 0.627 94 A CB -0.549 18.453 19.000 0.005 0.000 0.815 94 A HN 0.482 nan 8.150 nan 0.000 0.443 95 L N -0.653 120.593 121.223 0.039 0.000 2.056 95 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 95 L C 2.452 179.352 176.870 0.051 0.000 1.078 95 L CA 1.109 55.975 54.840 0.044 0.000 0.749 95 L CB -0.529 41.565 42.059 0.058 0.000 0.901 95 L HN 0.363 nan 8.230 nan 0.000 0.433 96 I N -0.426 120.184 120.570 0.067 0.000 2.163 96 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 96 I C 2.569 178.709 176.117 0.038 0.000 1.085 96 I CA 1.075 62.405 61.300 0.050 0.000 1.347 96 I CB -0.324 37.712 38.000 0.060 0.000 1.044 96 I HN 0.249 nan 8.210 nan 0.000 0.408 97 E N 0.681 120.904 120.200 0.038 0.000 2.160 97 E HA -0.244 4.105 4.350 -0.000 0.000 0.195 97 E C 2.018 178.632 176.600 0.023 0.000 0.991 97 E CA 1.265 57.682 56.400 0.029 0.000 0.810 97 E CB -0.250 29.465 29.700 0.026 0.000 0.742 97 E HN 0.631 nan 8.360 nan 0.000 0.466 98 Q N -0.997 118.817 119.800 0.024 0.000 2.403 98 Q HA 0.180 4.520 4.340 -0.000 0.000 0.203 98 Q C 0.865 176.877 176.000 0.020 0.000 0.932 98 Q CA 0.436 56.251 55.803 0.020 0.000 0.945 98 Q CB 0.637 29.386 28.738 0.018 0.000 1.045 98 Q HN 0.330 nan 8.270 nan 0.000 0.511 99 G N 1.570 110.383 108.800 0.022 0.000 2.160 99 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.251 99 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.251 99 G C 0.618 175.530 174.900 0.021 0.000 1.008 99 G CA 0.631 45.743 45.100 0.020 0.000 0.724 99 G HN 0.313 nan 8.290 nan 0.000 0.514 100 K N -0.787 119.628 120.400 0.026 0.000 2.400 100 K HA 0.382 4.702 4.320 -0.000 0.000 0.194 100 K C 1.116 177.736 176.600 0.034 0.000 1.033 100 K CA 0.977 57.282 56.287 0.030 0.000 1.021 100 K CB 0.587 33.107 32.500 0.034 0.000 0.808 100 K HN 0.772 nan 8.250 nan 0.000 0.505 101 V N -2.009 117.922 119.914 0.028 0.000 3.040 101 V HA 0.459 4.579 4.120 -0.000 0.000 0.312 101 V C -1.472 174.622 176.094 -0.001 0.000 1.115 101 V CA -1.275 61.035 62.300 0.017 0.000 0.998 101 V CB 2.147 33.978 31.823 0.013 0.000 1.042 101 V HN -0.094 nan 8.190 nan 0.000 0.433 102 D N 1.198 121.593 120.400 -0.009 0.000 2.308 102 D HA 0.685 5.325 4.640 -0.000 0.000 0.242 102 D C -0.933 175.347 176.300 -0.034 0.000 1.059 102 D CA -0.351 53.644 54.000 -0.008 0.000 0.830 102 D CB 1.514 42.320 40.800 0.011 0.000 1.161 102 D HN 0.729 nan 8.370 nan 0.000 0.494 103 I N 3.099 123.651 120.570 -0.031 0.000 2.498 103 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 103 I C 0.041 176.178 176.117 0.033 0.000 1.032 103 I CA -0.640 60.641 61.300 -0.032 0.000 1.073 103 I CB 2.081 40.044 38.000 -0.062 0.000 1.251 103 I HN 0.429 nan 8.210 nan 0.000 0.426 104 T N 1.437 116.031 114.554 0.067 0.000 2.930 104 T HA 0.884 5.234 4.350 -0.000 0.000 0.290 104 T C 0.298 175.042 174.700 0.073 0.000 1.052 104 T CA -0.030 62.105 62.100 0.059 0.000 1.017 104 T CB 1.998 70.895 68.868 0.047 0.000 1.137 104 T HN 1.123 nan 8.240 nan 0.000 0.511 105 G N 1.827 110.651 108.800 0.040 0.000 2.512 105 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.240 105 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.240 105 G C -0.269 174.654 174.900 0.037 0.000 1.246 105 G CA -0.070 45.045 45.100 0.025 0.000 0.919 105 G HN 1.147 nan 8.290 nan 0.000 0.577 106 N N 1.153 119.867 118.700 0.023 0.000 2.508 106 N HA 0.223 4.962 4.740 -0.000 0.000 0.253 106 N C 1.367 176.918 175.510 0.068 0.000 1.145 106 N CA 0.715 53.779 53.050 0.022 0.000 0.973 106 N CB 0.840 39.316 38.487 -0.019 0.000 1.305 106 N HN 0.759 nan 8.380 nan 0.000 0.506 107 K N 2.356 122.815 120.400 0.098 0.000 2.113 107 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 107 K C 1.423 178.105 176.600 0.136 0.000 1.047 107 K CA 1.391 57.767 56.287 0.148 0.000 0.928 107 K CB 0.099 32.655 32.500 0.094 0.000 0.716 107 K HN 0.634 nan 8.250 nan 0.000 0.446 108 Q N -0.251 119.594 119.800 0.075 0.000 2.226 108 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 108 Q C 1.824 177.854 176.000 0.050 0.000 0.975 108 Q CA 1.259 57.098 55.803 0.060 0.000 0.866 108 Q CB -0.137 28.624 28.738 0.040 0.000 0.915 108 Q HN 0.494 nan 8.270 nan 0.000 0.440 109 A N 0.007 122.827 122.820 -0.001 0.000 1.940 109 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 109 A C 1.623 179.128 177.584 -0.133 0.000 1.176 109 A CA 1.248 53.239 52.037 -0.077 0.000 0.631 109 A CB -0.784 18.062 19.000 -0.255 0.000 0.814 109 A HN 0.452 nan 8.150 nan 0.000 0.446 110 F N -0.100 119.810 119.950 -0.066 0.000 2.206 110 F HA -0.012 4.513 4.527 -0.002 0.000 0.298 110 F C 2.095 177.882 175.800 -0.022 0.000 1.090 110 F CA 1.061 58.939 58.000 -0.204 0.000 1.323 110 F CB -0.375 38.356 39.000 -0.449 0.000 1.028 110 F HN 0.086 nan 8.300 nan 0.000 0.492 111 L N -0.907 120.425 121.223 0.182 0.000 2.093 111 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 111 L C 2.303 179.225 176.870 0.086 0.000 1.085 111 L CA 1.525 56.456 54.840 0.151 0.000 0.755 111 L CB -1.240 40.884 42.059 0.109 0.000 0.904 111 L HN 0.112 nan 8.230 nan 0.000 0.435 112 T N 0.360 114.936 114.554 0.038 0.000 2.777 112 T HA -0.165 4.184 4.350 -0.000 0.000 0.266 112 T C 1.862 176.440 174.700 -0.203 0.000 1.040 112 T CA 1.069 63.129 62.100 -0.066 0.000 1.141 112 T CB -0.246 68.605 68.868 -0.030 0.000 0.868 112 T HN 0.099 nan 8.240 nan 0.000 0.444 113 L N 1.931 123.083 121.223 -0.118 0.000 2.042 113 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 113 L C 1.892 178.815 176.870 0.089 0.000 1.076 113 L CA 1.840 56.614 54.840 -0.111 0.000 0.749 113 L CB -0.911 41.188 42.059 0.068 0.000 0.893 113 L HN 0.079 nan 8.230 nan 0.000 0.432 114 D N -0.315 120.221 120.400 0.228 0.000 2.126 114 D HA -0.215 4.425 4.640 -0.000 0.000 0.190 114 D C 2.100 178.467 176.300 0.111 0.000 1.001 114 D CA 1.622 55.762 54.000 0.234 0.000 0.841 114 D CB -0.012 40.911 40.800 0.204 0.000 0.949 114 D HN 0.482 nan 8.370 nan 0.000 0.446 115 E N 0.462 120.673 120.200 0.018 0.000 2.072 115 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 115 E C 2.093 178.648 176.600 -0.076 0.000 0.982 115 E CA 0.614 56.992 56.400 -0.036 0.000 0.803 115 E CB -0.039 29.625 29.700 -0.061 0.000 0.755 115 E HN 0.396 nan 8.360 nan 0.000 0.453 116 K N 0.231 120.540 120.400 -0.153 0.000 2.057 116 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 116 K C 2.096 178.683 176.600 -0.021 0.000 1.050 116 K CA 0.714 56.893 56.287 -0.180 0.000 0.935 116 K CB -0.313 31.921 32.500 -0.444 0.000 0.715 116 K HN 0.062 nan 8.250 nan 0.000 0.439 117 F N 3.467 123.350 119.950 -0.111 0.000 2.234 117 F HA -0.121 4.407 4.527 0.001 0.000 0.299 117 F C 2.264 178.037 175.800 -0.046 0.000 1.087 117 F CA 1.119 59.095 58.000 -0.041 0.000 1.340 117 F CB -0.139 38.865 39.000 0.007 0.000 1.031 117 F HN -0.045 nan 8.300 nan 0.000 0.500 118 R N -0.015 120.398 120.500 -0.146 0.000 2.152 118 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 118 R C 1.030 177.188 176.300 -0.237 0.000 1.117 118 R CA 1.961 57.912 56.100 -0.249 0.000 0.981 118 R CB -1.243 28.984 30.300 -0.121 0.000 0.870 118 R HN 0.313 nan 8.270 nan 0.000 0.451 119 N N -0.077 118.524 118.700 -0.166 0.000 2.336 119 N HA 0.047 4.787 4.740 -0.000 0.000 0.189 119 N C -0.412 175.023 175.510 -0.124 0.000 1.113 119 N CA 0.252 53.227 53.050 -0.126 0.000 0.858 119 N CB 0.375 38.812 38.487 -0.083 0.000 0.970 119 N HN 0.081 nan 8.380 nan 0.000 0.471 120 K N 0.000 120.293 120.400 -0.179 0.000 2.780 120 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 120 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 120 K CB 0.000 32.512 32.500 0.019 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543