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 2rbm_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPEXX XXXXFNEKYG DATA SEQUENCE PEASAFTKKM VENAKKKEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KGNNTHEQLL RKAEAQAKKE KLNIWS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.700 176.600 0.167 0.000 0.988 6 K CA 0.000 56.355 56.287 0.113 0.000 0.838 6 K CB 0.000 32.550 32.500 0.083 0.000 1.064 7 L N 3.577 124.887 121.223 0.144 0.000 3.555 7 L HA -0.250 4.088 4.340 -0.003 0.000 0.538 7 L C -0.751 176.199 176.870 0.133 0.000 1.001 7 L CA 1.475 56.375 54.840 0.100 0.000 1.130 7 L CB -1.703 40.406 42.059 0.084 0.000 0.876 7 L HN 0.658 nan 8.230 nan 0.000 0.674 8 H N 1.120 120.258 119.070 0.114 0.000 2.768 8 H HA 0.762 5.316 4.556 -0.003 0.000 0.371 8 H C -0.680 174.694 175.328 0.078 0.000 1.151 8 H CA -1.307 54.786 56.048 0.075 0.000 1.165 8 H CB 1.412 31.221 29.762 0.078 0.000 1.722 8 H HN 0.338 nan 8.280 nan 0.000 0.543 9 K N 0.980 121.419 120.400 0.065 0.000 2.090 9 K HA 0.414 4.732 4.320 -0.003 0.000 0.249 9 K C -0.641 176.029 176.600 0.117 0.000 0.995 9 K CA -0.849 55.446 56.287 0.012 0.000 0.914 9 K CB 1.183 33.611 32.500 -0.120 0.000 1.057 9 K HN 0.732 nan 8.250 nan 0.000 0.462 10 E N 0.903 121.154 120.200 0.084 0.000 2.321 10 E HA 0.265 4.613 4.350 -0.003 0.000 0.281 10 E C -2.783 173.858 176.600 0.067 0.000 0.910 10 E CA -2.327 54.152 56.400 0.131 0.000 0.770 10 E CB 1.803 31.620 29.700 0.196 0.000 1.225 10 E HN 0.177 nan 8.360 nan 0.000 0.417 11 P HA 0.095 nan 4.420 nan 0.000 0.265 11 P C -1.438 175.875 177.300 0.022 0.000 1.193 11 P CA 0.095 63.211 63.100 0.027 0.000 0.765 11 P CB 0.903 32.615 31.700 0.020 0.000 0.823 12 A N 2.939 125.754 122.820 -0.009 0.000 2.304 12 A HA 0.594 4.912 4.320 -0.003 0.000 0.323 12 A C -0.190 177.375 177.584 -0.032 0.000 1.195 12 A CA -0.301 51.709 52.037 -0.044 0.000 0.826 12 A CB 0.497 19.430 19.000 -0.111 0.000 1.184 12 A HN 0.417 nan 8.150 nan 0.000 0.496 13 T N 3.015 117.555 114.554 -0.024 0.000 2.756 13 T HA 0.420 4.768 4.350 -0.003 0.000 0.290 13 T C -0.414 174.276 174.700 -0.017 0.000 0.985 13 T CA -0.123 61.969 62.100 -0.012 0.000 0.955 13 T CB 0.577 69.447 68.868 0.004 0.000 0.930 13 T HN 0.537 nan 8.240 nan 0.000 0.451 14 L N 5.181 126.393 121.223 -0.017 0.000 2.276 14 L HA 0.491 4.829 4.340 -0.003 0.000 0.286 14 L C 0.588 177.459 176.870 0.003 0.000 1.061 14 L CA 0.083 54.914 54.840 -0.015 0.000 0.807 14 L CB 0.138 42.186 42.059 -0.019 0.000 1.177 14 L HN 0.690 nan 8.230 nan 0.000 0.429 15 I N 3.517 124.096 120.570 0.015 0.000 2.364 15 I HA 0.066 4.234 4.170 -0.003 0.000 0.241 15 I C 0.240 176.365 176.117 0.013 0.000 1.082 15 I CA 0.500 61.813 61.300 0.020 0.000 1.401 15 I CB -0.051 37.970 38.000 0.036 0.000 1.126 15 I HN 0.685 nan 8.210 nan 0.000 0.429 16 K N 0.231 120.641 120.400 0.016 0.000 2.578 16 K HA 0.665 4.983 4.320 -0.003 0.000 0.269 16 K C -1.225 175.383 176.600 0.013 0.000 0.941 16 K CA -0.865 55.428 56.287 0.010 0.000 0.847 16 K CB 1.502 34.005 32.500 0.006 0.000 1.397 16 K HN -0.058 nan 8.250 nan 0.000 0.422 17 A N 2.426 125.252 122.820 0.009 0.000 2.445 17 A HA 0.415 4.733 4.320 -0.003 0.000 0.242 17 A C 0.416 178.009 177.584 0.014 0.000 1.075 17 A CA -0.430 51.617 52.037 0.016 0.000 0.777 17 A CB -0.265 18.744 19.000 0.015 0.000 1.013 17 A HN 0.774 nan 8.150 nan 0.000 0.493 18 I N -0.282 120.299 120.570 0.020 0.000 3.393 18 I HA 0.179 4.347 4.170 -0.003 0.000 0.250 18 I C 0.594 176.718 176.117 0.012 0.000 1.122 18 I CA 0.596 61.899 61.300 0.005 0.000 1.484 18 I CB 0.095 38.098 38.000 0.005 0.000 1.468 18 I HN 0.883 nan 8.210 nan 0.000 0.461 19 D N -0.750 119.671 120.400 0.036 0.000 3.158 19 D HA 0.150 4.788 4.640 -0.003 0.000 0.314 19 D C 1.034 177.380 176.300 0.077 0.000 1.308 19 D CA 0.138 54.177 54.000 0.064 0.000 1.001 19 D CB 0.124 40.973 40.800 0.081 0.000 1.389 19 D HN 0.015 nan 8.370 nan 0.000 0.595 20 G N -0.726 108.128 108.800 0.089 0.000 2.450 20 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.220 20 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.220 20 G C 0.608 175.556 174.900 0.081 0.000 1.130 20 G CA 1.676 46.831 45.100 0.091 0.000 0.760 20 G HN 0.717 nan 8.290 nan 0.000 0.557 21 D N -1.214 119.227 120.400 0.068 0.000 2.556 21 D HA 0.128 4.766 4.640 -0.003 0.000 0.237 21 D C 0.502 176.834 176.300 0.053 0.000 1.296 21 D CA 0.211 54.248 54.000 0.062 0.000 0.807 21 D CB -0.321 40.517 40.800 0.063 0.000 1.084 21 D HN 0.254 nan 8.370 nan 0.000 0.510 22 T N -1.505 113.080 114.554 0.052 0.000 2.900 22 T HA 0.701 5.049 4.350 -0.003 0.000 0.295 22 T C -0.314 174.421 174.700 0.060 0.000 1.044 22 T CA -0.771 61.361 62.100 0.055 0.000 0.995 22 T CB 2.151 71.039 68.868 0.033 0.000 1.072 22 T HN 0.358 nan 8.240 nan 0.000 0.473 23 V N -0.934 119.030 119.914 0.084 0.000 3.049 23 V HA 0.774 4.892 4.120 -0.003 0.000 0.309 23 V C -0.880 175.279 176.094 0.109 0.000 1.148 23 V CA -1.312 61.030 62.300 0.070 0.000 0.990 23 V CB 2.029 33.876 31.823 0.039 0.000 1.039 23 V HN 1.143 nan 8.190 nan 0.000 0.430 24 K N 2.779 123.227 120.400 0.080 0.000 2.263 24 K HA 0.716 5.034 4.320 -0.003 0.000 0.272 24 K C -1.188 175.466 176.600 0.091 0.000 1.033 24 K CA -0.581 55.771 56.287 0.109 0.000 0.884 24 K CB 1.002 33.546 32.500 0.073 0.000 1.107 24 K HN 0.797 nan 8.250 nan 0.000 0.460 25 L N 3.772 125.080 121.223 0.142 0.000 2.330 25 L HA 0.490 4.828 4.340 -0.003 0.000 0.271 25 L C -0.182 176.782 176.870 0.157 0.000 1.013 25 L CA -1.319 53.562 54.840 0.067 0.000 0.816 25 L CB 1.609 43.575 42.059 -0.155 0.000 1.287 25 L HN 0.593 nan 8.230 nan 0.000 0.435 26 M N 2.944 122.609 119.600 0.108 0.000 2.151 26 M HA 0.225 4.703 4.480 -0.003 0.000 0.349 26 M C -1.363 175.039 176.300 0.170 0.000 1.284 26 M CA -0.074 55.300 55.300 0.124 0.000 1.173 26 M CB -0.196 32.442 32.600 0.062 0.000 1.469 26 M HN 0.313 nan 8.290 nan 0.000 0.439 27 Y N 4.973 125.357 120.300 0.139 0.000 2.356 27 Y HA 0.342 4.888 4.550 -0.007 0.000 0.334 27 Y C 0.444 176.434 175.900 0.150 0.000 0.958 27 Y CA -0.460 57.748 58.100 0.179 0.000 1.196 27 Y CB 0.717 39.414 38.460 0.395 0.000 1.137 27 Y HN 0.699 nan 8.280 nan 0.000 0.485 28 K N 4.693 124.850 120.400 -0.405 0.000 2.945 28 K HA -0.251 4.067 4.320 -0.003 0.000 0.248 28 K C 0.636 177.206 176.600 -0.051 0.000 0.911 28 K CA 1.388 57.536 56.287 -0.231 0.000 0.672 28 K CB -1.481 30.857 32.500 -0.271 0.000 1.291 28 K HN 1.293 nan 8.250 nan 0.000 0.483 29 G N 0.148 108.953 108.800 0.008 0.000 2.155 29 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.135 29 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.135 29 G C -0.358 174.570 174.900 0.047 0.000 1.023 29 G CA -0.348 44.762 45.100 0.016 0.000 0.688 29 G HN 0.227 nan 8.290 nan 0.000 0.499 30 Q N 0.650 120.502 119.800 0.086 0.000 2.267 30 Q HA 0.404 4.742 4.340 -0.003 0.000 0.255 30 Q C -2.540 173.551 176.000 0.151 0.000 0.923 30 Q CA -2.170 53.702 55.803 0.116 0.000 0.925 30 Q CB 1.711 30.528 28.738 0.131 0.000 1.195 30 Q HN 0.307 nan 8.270 nan 0.000 0.417 31 P HA 0.157 nan 4.420 nan 0.000 0.271 31 P C -0.697 176.685 177.300 0.137 0.000 1.233 31 P CA 0.230 63.400 63.100 0.117 0.000 0.764 31 P CB 0.451 32.195 31.700 0.074 0.000 0.825 32 M N 2.405 122.124 119.600 0.198 0.000 2.277 32 M HA 0.222 4.700 4.480 -0.003 0.000 0.282 32 M C -0.741 175.705 176.300 0.243 0.000 1.074 32 M CA -0.278 55.138 55.300 0.194 0.000 0.954 32 M CB 2.131 34.886 32.600 0.258 0.000 1.672 32 M HN 0.060 nan 8.290 nan 0.000 0.471 33 T N 4.363 118.981 114.554 0.106 0.000 2.870 33 T HA 0.341 4.689 4.350 -0.003 0.000 0.300 33 T C -0.941 173.781 174.700 0.037 0.000 0.989 33 T CA 0.534 62.696 62.100 0.102 0.000 1.139 33 T CB -0.103 68.779 68.868 0.022 0.000 0.920 33 T HN 0.285 nan 8.240 nan 0.000 0.537 34 F N 2.352 122.293 119.950 -0.015 0.000 2.458 34 F HA 0.573 5.097 4.527 -0.005 0.000 0.336 34 F C 0.439 176.217 175.800 -0.036 0.000 1.114 34 F CA -1.221 56.757 58.000 -0.037 0.000 0.987 34 F CB 1.587 40.548 39.000 -0.065 0.000 1.130 34 F HN 0.277 nan 8.300 nan 0.000 0.458 35 R N 2.841 123.374 120.500 0.055 0.000 2.346 35 R HA 0.597 4.935 4.340 -0.003 0.000 0.311 35 R C -1.556 174.759 176.300 0.025 0.000 0.983 35 R CA -0.638 55.477 56.100 0.024 0.000 0.880 35 R CB 0.619 30.901 30.300 -0.030 0.000 1.100 35 R HN 0.527 nan 8.270 nan 0.000 0.453 36 L N 5.201 126.442 121.223 0.029 0.000 2.462 36 L HA 0.216 4.554 4.340 -0.003 0.000 0.272 36 L C 0.055 176.917 176.870 -0.013 0.000 1.166 36 L CA 0.455 55.301 54.840 0.011 0.000 0.880 36 L CB 0.301 42.385 42.059 0.041 0.000 1.142 36 L HN 0.594 nan 8.230 nan 0.000 0.473 37 L N 5.340 126.490 121.223 -0.122 0.000 2.461 37 L HA 0.080 4.419 4.340 -0.003 0.000 0.272 37 L C 0.964 177.861 176.870 0.045 0.000 1.197 37 L CA -0.253 54.505 54.840 -0.137 0.000 0.836 37 L CB 0.194 41.923 42.059 -0.549 0.000 1.105 37 L HN 0.583 nan 8.230 nan 0.000 0.477 38 L N 1.358 122.655 121.223 0.124 0.000 4.696 38 L HA -0.206 4.132 4.340 -0.003 0.000 0.425 38 L C -0.236 176.726 176.870 0.154 0.000 1.115 38 L CA 0.284 55.223 54.840 0.165 0.000 0.996 38 L CB -2.094 40.097 42.059 0.220 0.000 2.077 38 L HN 0.558 nan 8.230 nan 0.000 0.792 39 V N -4.735 115.277 119.914 0.164 0.000 3.130 39 V HA 0.945 5.063 4.120 -0.003 0.000 0.310 39 V C -0.949 175.259 176.094 0.189 0.000 1.158 39 V CA -0.578 61.807 62.300 0.142 0.000 1.029 39 V CB 2.780 34.665 31.823 0.104 0.000 1.057 39 V HN 0.109 nan 8.190 nan 0.000 0.436 40 D N 1.308 121.792 120.400 0.141 0.000 2.602 40 D HA 0.576 5.214 4.640 -0.003 0.000 0.245 40 D C -0.216 176.125 176.300 0.069 0.000 1.325 40 D CA 0.189 54.281 54.000 0.154 0.000 0.952 40 D CB 1.904 42.809 40.800 0.176 0.000 1.317 40 D HN 1.154 nan 8.370 nan 0.000 0.577 41 T N 1.230 115.822 114.554 0.063 0.000 2.918 41 T HA 0.689 5.037 4.350 -0.003 0.000 0.283 41 T C -2.317 172.405 174.700 0.036 0.000 1.001 41 T CA -1.768 60.350 62.100 0.031 0.000 1.041 41 T CB 1.270 70.163 68.868 0.043 0.000 1.028 41 T HN 0.081 nan 8.240 nan 0.000 0.511 42 P HA 0.160 nan 4.420 nan 0.000 0.267 42 P C 0.377 177.703 177.300 0.043 0.000 1.200 42 P CA -0.252 62.861 63.100 0.022 0.000 0.772 42 P CB 0.372 32.086 31.700 0.023 0.000 0.855 51 N N 1.247 119.330 118.700 -1.028 0.000 2.204 51 N HA 0.219 4.957 4.740 -0.003 0.000 0.219 51 N C -0.495 174.768 175.510 -0.411 0.000 1.151 51 N CA -0.075 52.458 53.050 -0.862 0.000 0.867 51 N CB 0.113 37.854 38.487 -1.244 0.000 1.043 51 N HN 0.609 nan 8.380 nan 0.000 0.516 52 E N 0.355 120.390 120.200 -0.276 0.000 2.243 52 E HA 0.249 4.597 4.350 -0.003 0.000 0.260 52 E C -0.662 175.841 176.600 -0.160 0.000 0.985 52 E CA -0.925 55.370 56.400 -0.175 0.000 0.858 52 E CB 1.873 31.505 29.700 -0.113 0.000 1.210 52 E HN 0.015 nan 8.360 nan 0.000 0.411 53 K N 0.993 121.286 120.400 -0.178 0.000 2.401 53 K HA -0.041 4.277 4.320 -0.003 0.000 0.278 53 K C -0.692 175.760 176.600 -0.247 0.000 1.018 53 K CA 0.336 56.428 56.287 -0.325 0.000 0.981 53 K CB 0.125 32.367 32.500 -0.429 0.000 0.933 53 K HN 0.573 nan 8.250 nan 0.000 0.477 54 Y N -0.112 120.141 120.300 -0.079 0.000 4.916 54 Y HA -0.299 4.248 4.550 -0.005 0.000 0.247 54 Y C 1.341 177.210 175.900 -0.052 0.000 0.962 54 Y CA 0.954 59.010 58.100 -0.073 0.000 1.933 54 Y CB -2.162 36.232 38.460 -0.111 0.000 1.451 54 Y HN 0.913 nan 8.280 nan 0.000 0.539 55 G N 0.000 108.824 108.800 0.040 0.000 2.433 55 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.216 55 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.216 55 G C -0.507 174.436 174.900 0.072 0.000 1.186 55 G CA 1.561 46.686 45.100 0.042 0.000 0.779 55 G HN 0.405 nan 8.290 nan 0.000 0.543 56 P HA -0.009 nan 4.420 nan 0.000 0.218 56 P C 1.419 178.773 177.300 0.089 0.000 1.149 56 P CA 1.232 64.377 63.100 0.075 0.000 0.817 56 P CB 0.101 31.825 31.700 0.041 0.000 0.785 57 E N -0.207 120.050 120.200 0.094 0.000 2.047 57 E HA -0.113 4.235 4.350 -0.003 0.000 0.191 57 E C 2.181 178.869 176.600 0.147 0.000 0.987 57 E CA 1.481 57.957 56.400 0.126 0.000 0.799 57 E CB -1.305 28.484 29.700 0.148 0.000 0.752 57 E HN 0.093 nan 8.360 nan 0.000 0.449 58 A N 0.606 123.495 122.820 0.115 0.000 1.883 58 A HA -0.253 4.065 4.320 -0.003 0.000 0.217 58 A C 2.369 180.044 177.584 0.151 0.000 1.186 58 A CA 2.110 54.209 52.037 0.104 0.000 0.624 58 A CB -0.904 18.132 19.000 0.059 0.000 0.822 58 A HN 0.214 nan 8.150 nan 0.000 0.444 59 S N -0.221 115.556 115.700 0.128 0.000 2.365 59 S HA -0.129 4.339 4.470 -0.003 0.000 0.225 59 S C 2.273 176.944 174.600 0.118 0.000 1.039 59 S CA 1.452 59.722 58.200 0.117 0.000 1.033 59 S CB -0.518 62.748 63.200 0.111 0.000 0.887 59 S HN 0.842 nan 8.310 nan 0.000 0.447 60 A N 0.276 123.171 122.820 0.125 0.000 1.969 60 A HA 0.030 4.348 4.320 -0.003 0.000 0.218 60 A C 1.872 179.523 177.584 0.112 0.000 1.169 60 A CA 1.003 53.101 52.037 0.101 0.000 0.635 60 A CB -0.680 18.377 19.000 0.094 0.000 0.810 60 A HN 0.503 nan 8.150 nan 0.000 0.445 61 F N 1.037 121.002 119.950 0.025 0.000 2.084 61 F HA -0.130 4.396 4.527 -0.001 0.000 0.296 61 F C 2.553 178.362 175.800 0.014 0.000 1.111 61 F CA 2.279 60.290 58.000 0.019 0.000 1.224 61 F CB -0.453 38.558 39.000 0.018 0.000 0.991 61 F HN 0.195 nan 8.300 nan 0.000 0.471 62 T N 0.580 115.293 114.554 0.265 0.000 2.720 62 T HA -0.272 4.076 4.350 -0.003 0.000 0.268 62 T C 1.925 176.639 174.700 0.024 0.000 1.037 62 T CA 1.862 64.046 62.100 0.140 0.000 1.144 62 T CB -0.366 68.587 68.868 0.141 0.000 0.864 62 T HN 0.233 nan 8.240 nan 0.000 0.444 63 K N 0.978 121.394 120.400 0.027 0.000 1.991 63 K HA -0.126 4.192 4.320 -0.003 0.000 0.212 63 K C 2.335 178.911 176.600 -0.040 0.000 1.049 63 K CA 1.328 57.615 56.287 0.000 0.000 0.932 63 K CB -0.009 32.499 32.500 0.014 0.000 0.717 63 K HN 0.084 nan 8.250 nan 0.000 0.441 64 K N 0.355 120.710 120.400 -0.075 0.000 2.097 64 K HA -0.132 4.186 4.320 -0.003 0.000 0.205 64 K C 2.185 178.697 176.600 -0.147 0.000 1.050 64 K CA 1.445 57.668 56.287 -0.106 0.000 0.938 64 K CB -0.148 32.276 32.500 -0.126 0.000 0.718 64 K HN 0.353 nan 8.250 nan 0.000 0.442 65 M N 0.786 120.253 119.600 -0.223 0.000 2.117 65 M HA -0.169 4.310 4.480 -0.003 0.000 0.262 65 M C 1.843 178.081 176.300 -0.104 0.000 1.065 65 M CA 1.488 56.654 55.300 -0.223 0.000 1.114 65 M CB 0.135 32.554 32.600 -0.302 0.000 1.361 65 M HN -0.135 nan 8.290 nan 0.000 0.408 66 V N 0.239 120.113 119.914 -0.068 0.000 2.446 66 V HA -0.166 3.953 4.120 -0.003 0.000 0.244 66 V C 1.993 178.066 176.094 -0.036 0.000 1.039 66 V CA 1.720 63.998 62.300 -0.038 0.000 1.045 66 V CB -0.770 31.039 31.823 -0.024 0.000 0.681 66 V HN 0.486 nan 8.190 nan 0.000 0.459 67 E N 0.774 120.951 120.200 -0.038 0.000 2.085 67 E HA -0.229 4.119 4.350 -0.003 0.000 0.194 67 E C 1.853 178.433 176.600 -0.033 0.000 0.994 67 E CA 1.499 57.880 56.400 -0.031 0.000 0.801 67 E CB -0.211 29.471 29.700 -0.030 0.000 0.743 67 E HN 0.541 nan 8.360 nan 0.000 0.453 68 N N 0.342 119.014 118.700 -0.046 0.000 2.494 68 N HA 0.001 4.739 4.740 -0.003 0.000 0.182 68 N C -0.116 175.374 175.510 -0.034 0.000 1.076 68 N CA 0.393 53.417 53.050 -0.042 0.000 0.908 68 N CB 0.081 38.534 38.487 -0.056 0.000 0.967 68 N HN 0.030 nan 8.380 nan 0.000 0.449 69 A N 1.318 124.120 122.820 -0.031 0.000 2.409 69 A HA 0.142 4.460 4.320 -0.003 0.000 0.267 69 A C 1.178 178.754 177.584 -0.013 0.000 1.127 69 A CA -0.503 51.523 52.037 -0.019 0.000 0.795 69 A CB 0.497 19.490 19.000 -0.012 0.000 1.061 69 A HN 0.223 nan 8.150 nan 0.000 0.502 70 K N 2.348 122.742 120.400 -0.010 0.000 2.032 70 K HA -0.127 4.191 4.320 -0.003 0.000 0.209 70 K C 0.766 177.364 176.600 -0.004 0.000 1.048 70 K CA 1.357 57.640 56.287 -0.007 0.000 0.927 70 K CB -0.136 32.361 32.500 -0.006 0.000 0.712 70 K HN 0.551 nan 8.250 nan 0.000 0.441 71 K N 2.074 122.474 120.400 -0.001 0.000 2.316 71 K HA 0.147 4.465 4.320 -0.003 0.000 0.267 71 K C -1.272 175.335 176.600 0.011 0.000 1.025 71 K CA -0.312 55.977 56.287 0.003 0.000 0.896 71 K CB 0.821 33.322 32.500 0.002 0.000 1.124 71 K HN -0.023 nan 8.250 nan 0.000 0.451 72 K N 3.727 124.131 120.400 0.006 0.000 2.235 72 K HA 0.287 4.605 4.320 -0.003 0.000 0.266 72 K C -0.825 175.781 176.600 0.011 0.000 0.980 72 K CA -0.599 55.693 56.287 0.009 0.000 0.849 72 K CB 1.887 34.379 32.500 -0.012 0.000 1.098 72 K HN 0.533 nan 8.250 nan 0.000 0.445 73 E N 1.236 121.461 120.200 0.042 0.000 2.343 73 E HA 0.396 4.744 4.350 -0.003 0.000 0.270 73 E C -1.618 175.012 176.600 0.050 0.000 0.895 73 E CA -1.003 55.420 56.400 0.039 0.000 0.767 73 E CB 2.960 32.677 29.700 0.028 0.000 1.248 73 E HN 0.184 nan 8.360 nan 0.000 0.440 74 V N 1.485 121.379 119.914 -0.034 0.000 2.604 74 V HA 0.455 4.573 4.120 -0.003 0.000 0.305 74 V C -1.328 174.691 176.094 -0.124 0.000 1.043 74 V CA -0.300 61.909 62.300 -0.151 0.000 0.888 74 V CB 1.730 33.290 31.823 -0.438 0.000 0.995 74 V HN 0.773 nan 8.190 nan 0.000 0.429 75 E N 5.522 125.681 120.200 -0.068 0.000 2.255 75 E HA 0.412 4.760 4.350 -0.003 0.000 0.256 75 E C -1.462 175.116 176.600 -0.036 0.000 0.887 75 E CA -0.580 55.832 56.400 0.021 0.000 0.782 75 E CB 1.116 31.025 29.700 0.349 0.000 1.214 75 E HN 0.613 nan 8.360 nan 0.000 0.417 76 F N 2.074 122.058 119.950 0.058 0.000 2.406 76 F HA 0.150 4.676 4.527 -0.002 0.000 0.327 76 F C 1.415 177.263 175.800 0.080 0.000 1.153 76 F CA -0.026 57.998 58.000 0.039 0.000 1.218 76 F CB 0.529 39.532 39.000 0.004 0.000 1.215 76 F HN 0.471 nan 8.300 nan 0.000 0.570 77 D N 0.456 121.016 120.400 0.266 0.000 2.469 77 D HA 0.121 4.759 4.640 -0.003 0.000 0.278 77 D C 0.966 177.360 176.300 0.156 0.000 1.231 77 D CA -0.186 53.946 54.000 0.219 0.000 1.075 77 D CB 0.815 41.722 40.800 0.180 0.000 1.121 77 D HN 0.271 nan 8.370 nan 0.000 0.571 78 K N -0.544 119.922 120.400 0.111 0.000 2.418 78 K HA 0.133 4.451 4.320 -0.003 0.000 0.195 78 K C 0.873 177.506 176.600 0.054 0.000 1.035 78 K CA 0.027 56.362 56.287 0.080 0.000 1.003 78 K CB 0.174 32.714 32.500 0.066 0.000 0.793 78 K HN 0.384 nan 8.250 nan 0.000 0.494 79 G N 0.834 109.665 108.800 0.051 0.000 3.019 79 G HA2 0.093 4.052 3.960 -0.003 0.000 0.152 79 G HA3 0.093 4.052 3.960 -0.003 0.000 0.152 79 G C -0.724 174.171 174.900 -0.008 0.000 1.320 79 G CA -0.425 44.688 45.100 0.022 0.000 1.013 79 G HN 0.225 nan 8.290 nan 0.000 0.593 80 Q N -0.334 119.448 119.800 -0.030 0.000 2.330 80 Q HA 0.252 4.591 4.340 -0.003 0.000 0.279 80 Q C 0.459 176.424 176.000 -0.060 0.000 1.024 80 Q CA 0.313 56.076 55.803 -0.067 0.000 0.900 80 Q CB 0.848 29.529 28.738 -0.094 0.000 1.221 80 Q HN 0.488 nan 8.270 nan 0.000 0.396 81 R N 1.415 121.847 120.500 -0.113 0.000 2.334 81 R HA 0.120 4.458 4.340 -0.003 0.000 0.212 81 R C -0.062 176.169 176.300 -0.116 0.000 0.897 81 R CA 0.821 56.847 56.100 -0.124 0.000 1.056 81 R CB 0.839 30.860 30.300 -0.465 0.000 1.046 81 R HN 0.877 nan 8.270 nan 0.000 0.513 82 T N -1.199 113.269 114.554 -0.143 0.000 2.903 82 T HA 0.308 4.656 4.350 -0.003 0.000 0.299 82 T C -0.726 173.885 174.700 -0.148 0.000 1.093 82 T CA -1.185 60.816 62.100 -0.164 0.000 1.002 82 T CB 2.362 71.130 68.868 -0.167 0.000 1.127 82 T HN -0.019 nan 8.240 nan 0.000 0.488 83 D N 0.691 121.003 120.400 -0.146 0.000 2.511 83 D HA 0.232 4.870 4.640 -0.003 0.000 0.276 83 D C 1.270 177.443 176.300 -0.211 0.000 1.220 83 D CA -1.003 52.896 54.000 -0.169 0.000 1.077 83 D CB 0.708 41.434 40.800 -0.123 0.000 1.126 83 D HN 0.764 nan 8.370 nan 0.000 0.583 84 K N -1.103 119.090 120.400 -0.345 0.000 2.442 84 K HA -0.117 4.201 4.320 -0.003 0.000 0.198 84 K C 0.657 176.952 176.600 -0.507 0.000 1.042 84 K CA 0.918 56.933 56.287 -0.454 0.000 0.958 84 K CB -0.496 31.653 32.500 -0.584 0.000 0.766 84 K HN 0.455 nan 8.250 nan 0.000 0.474 85 Y N 0.559 120.803 120.300 -0.093 0.000 2.493 85 Y HA 0.258 4.807 4.550 -0.002 0.000 0.275 85 Y C 1.332 177.181 175.900 -0.086 0.000 1.183 85 Y CA -0.084 57.968 58.100 -0.080 0.000 1.258 85 Y CB 0.864 39.277 38.460 -0.078 0.000 1.108 85 Y HN 0.317 nan 8.280 nan 0.000 0.521 86 G N 1.170 109.957 108.800 -0.023 0.000 2.166 86 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.260 86 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.260 86 G C 0.256 175.101 174.900 -0.091 0.000 0.986 86 G CA -0.177 44.890 45.100 -0.055 0.000 0.683 86 G HN 0.372 nan 8.290 nan 0.000 0.527 87 R N 0.425 120.875 120.500 -0.083 0.000 2.490 87 R HA 0.474 4.812 4.340 -0.003 0.000 0.280 87 R C 1.214 177.315 176.300 -0.332 0.000 1.077 87 R CA 0.026 56.018 56.100 -0.180 0.000 1.065 87 R CB 0.629 30.870 30.300 -0.098 0.000 1.003 87 R HN 0.292 nan 8.270 nan 0.000 0.470 88 G N 2.542 110.921 108.800 -0.702 0.000 2.414 88 G HA2 0.203 4.161 3.960 -0.003 0.000 0.236 88 G HA3 0.203 4.161 3.960 -0.003 0.000 0.236 88 G C -0.349 174.302 174.900 -0.414 0.000 1.293 88 G CA -0.448 44.066 45.100 -0.977 0.000 0.869 88 G HN 0.363 nan 8.290 nan 0.000 0.556 89 L N 1.653 122.807 121.223 -0.116 0.000 2.319 89 L HA 0.703 5.041 4.340 -0.003 0.000 0.281 89 L C 0.297 177.183 176.870 0.027 0.000 1.005 89 L CA -0.506 54.317 54.840 -0.028 0.000 0.828 89 L CB 1.581 43.617 42.059 -0.038 0.000 1.227 89 L HN 0.743 nan 8.230 nan 0.000 0.415 90 A N 2.383 125.162 122.820 -0.069 0.000 2.610 90 A HA 0.759 5.077 4.320 -0.003 0.000 0.291 90 A C -1.881 175.519 177.584 -0.306 0.000 1.086 90 A CA -0.538 51.377 52.037 -0.202 0.000 0.677 90 A CB 1.054 19.923 19.000 -0.220 0.000 1.278 90 A HN 0.441 nan 8.150 nan 0.000 0.414 91 Y N 0.658 120.967 120.300 0.016 0.000 2.299 91 Y HA 0.569 5.117 4.550 -0.004 0.000 0.326 91 Y C 0.450 176.299 175.900 -0.085 0.000 1.164 91 Y CA -0.539 57.542 58.100 -0.032 0.000 1.234 91 Y CB 0.815 39.297 38.460 0.037 0.000 1.219 91 Y HN 0.334 nan 8.280 nan 0.000 0.497 92 I N 3.691 124.237 120.570 -0.041 0.000 2.474 92 I HA 0.306 4.474 4.170 -0.003 0.000 0.294 92 I C -0.882 175.143 176.117 -0.153 0.000 1.005 92 I CA -1.518 59.757 61.300 -0.041 0.000 1.113 92 I CB 1.184 39.154 38.000 -0.049 0.000 1.289 92 I HN 0.602 nan 8.210 nan 0.000 0.436 93 Y N 3.188 123.485 120.300 -0.005 0.000 2.485 93 Y HA 0.700 5.248 4.550 -0.004 0.000 0.345 93 Y C 0.213 176.103 175.900 -0.017 0.000 0.998 93 Y CA -1.017 57.079 58.100 -0.006 0.000 1.059 93 Y CB 2.271 40.724 38.460 -0.012 0.000 1.234 93 Y HN 0.624 nan 8.280 nan 0.000 0.461 94 A N 1.882 124.782 122.820 0.133 0.000 2.332 94 A HA 0.523 4.841 4.320 -0.003 0.000 0.300 94 A C -0.724 176.894 177.584 0.057 0.000 1.153 94 A CA -0.769 51.304 52.037 0.061 0.000 0.764 94 A CB 0.229 19.235 19.000 0.010 0.000 1.174 94 A HN 0.900 nan 8.150 nan 0.000 0.467 95 D N 1.982 122.407 120.400 0.042 0.000 2.702 95 D HA -0.219 4.419 4.640 -0.003 0.000 0.233 95 D C 1.255 177.583 176.300 0.046 0.000 1.164 95 D CA 2.759 56.777 54.000 0.029 0.000 0.638 95 D CB -1.169 39.639 40.800 0.012 0.000 1.041 95 D HN 1.937 nan 8.370 nan 0.000 0.422 96 G N -1.323 107.524 108.800 0.079 0.000 2.199 96 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.254 96 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.254 96 G C 0.201 175.214 174.900 0.190 0.000 0.982 96 G CA 0.498 45.648 45.100 0.084 0.000 0.632 96 G HN 0.368 nan 8.290 nan 0.000 0.529 97 K N 0.583 121.083 120.400 0.167 0.000 2.156 97 K HA 0.546 4.864 4.320 -0.003 0.000 0.271 97 K C 0.200 176.846 176.600 0.076 0.000 0.995 97 K CA -0.832 55.530 56.287 0.126 0.000 0.890 97 K CB 1.662 34.199 32.500 0.063 0.000 1.073 97 K HN 0.329 nan 8.250 nan 0.000 0.454 98 M N 3.919 123.470 119.600 -0.081 0.000 2.188 98 M HA -0.019 4.459 4.480 -0.003 0.000 0.354 98 M C 0.852 177.047 176.300 -0.175 0.000 1.342 98 M CA -0.136 54.900 55.300 -0.441 0.000 1.117 98 M CB 0.815 33.061 32.600 -0.590 0.000 1.670 98 M HN 0.386 nan 8.290 nan 0.000 0.466 99 V N 4.855 124.684 119.914 -0.142 0.000 2.295 99 V HA -0.315 3.803 4.120 -0.003 0.000 0.246 99 V C 1.646 177.758 176.094 0.030 0.000 1.049 99 V CA 2.346 64.651 62.300 0.009 0.000 1.024 99 V CB -1.051 30.782 31.823 0.016 0.000 0.648 99 V HN 0.859 nan 8.190 nan 0.000 0.447 100 N N 0.359 119.052 118.700 -0.012 0.000 2.061 100 N HA -0.243 4.495 4.740 -0.003 0.000 0.193 100 N C 1.867 177.391 175.510 0.023 0.000 1.030 100 N CA 1.922 54.996 53.050 0.040 0.000 0.856 100 N CB -0.369 38.193 38.487 0.125 0.000 1.023 100 N HN 0.649 nan 8.380 nan 0.000 0.424 101 E N 0.169 120.354 120.200 -0.024 0.000 2.047 101 E HA -0.088 4.260 4.350 -0.003 0.000 0.191 101 E C 1.869 178.466 176.600 -0.004 0.000 0.987 101 E CA 1.004 57.389 56.400 -0.025 0.000 0.799 101 E CB -0.101 29.556 29.700 -0.071 0.000 0.752 101 E HN 0.396 nan 8.360 nan 0.000 0.449 102 A N 1.000 123.839 122.820 0.031 0.000 1.933 102 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 102 A C 2.186 179.721 177.584 -0.083 0.000 1.175 102 A CA 1.013 53.099 52.037 0.082 0.000 0.628 102 A CB -0.604 18.571 19.000 0.292 0.000 0.814 102 A HN 0.287 nan 8.150 nan 0.000 0.444 103 L N -0.709 120.464 121.223 -0.083 0.000 2.017 103 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 103 L C 2.556 179.320 176.870 -0.177 0.000 1.073 103 L CA 1.181 55.877 54.840 -0.240 0.000 0.745 103 L CB -0.514 41.498 42.059 -0.078 0.000 0.894 103 L HN 0.251 nan 8.230 nan 0.000 0.432 104 V N -0.310 119.567 119.914 -0.061 0.000 2.295 104 V HA -0.271 3.847 4.120 -0.003 0.000 0.246 104 V C 2.645 178.740 176.094 0.002 0.000 1.049 104 V CA 1.775 64.076 62.300 0.002 0.000 1.024 104 V CB -0.589 31.259 31.823 0.041 0.000 0.648 104 V HN 0.407 nan 8.190 nan 0.000 0.447 105 R N 0.603 121.086 120.500 -0.029 0.000 2.127 105 R HA -0.150 4.188 4.340 -0.003 0.000 0.238 105 R C 2.013 178.284 176.300 -0.048 0.000 1.134 105 R CA 1.516 57.601 56.100 -0.024 0.000 0.975 105 R CB -0.420 29.871 30.300 -0.016 0.000 0.865 105 R HN 0.458 nan 8.270 nan 0.000 0.447 106 Q N -0.670 119.046 119.800 -0.141 0.000 2.403 106 Q HA 0.207 4.545 4.340 -0.003 0.000 0.203 106 Q C 0.652 176.542 176.000 -0.184 0.000 0.932 106 Q CA 0.775 56.460 55.803 -0.197 0.000 0.945 106 Q CB 0.474 28.955 28.738 -0.428 0.000 1.045 106 Q HN 0.576 nan 8.270 nan 0.000 0.511 107 G N 1.311 110.047 108.800 -0.107 0.000 2.198 107 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.260 107 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.260 107 G C 0.557 175.247 174.900 -0.350 0.000 1.025 107 G CA 0.501 45.520 45.100 -0.136 0.000 0.769 107 G HN 0.425 nan 8.290 nan 0.000 0.507 108 L N -0.868 120.179 121.223 -0.294 0.000 2.616 108 L HA 0.607 4.945 4.340 -0.003 0.000 0.229 108 L C 1.307 178.066 176.870 -0.185 0.000 1.110 108 L CA 0.751 55.425 54.840 -0.275 0.000 0.884 108 L CB 0.250 42.135 42.059 -0.290 0.000 1.115 108 L HN 0.555 nan 8.230 nan 0.000 0.481 109 A N -0.093 122.638 122.820 -0.148 0.000 2.515 109 A HA 0.638 4.956 4.320 -0.003 0.000 0.298 109 A C -0.969 176.603 177.584 -0.020 0.000 1.059 109 A CA -0.631 51.364 52.037 -0.070 0.000 0.698 109 A CB 1.446 20.439 19.000 -0.013 0.000 1.289 109 A HN -0.021 nan 8.150 nan 0.000 0.404 110 K N 0.587 120.990 120.400 0.005 0.000 2.098 110 K HA 0.552 4.870 4.320 -0.003 0.000 0.258 110 K C -0.493 176.174 176.600 0.113 0.000 0.973 110 K CA -0.642 55.721 56.287 0.126 0.000 0.898 110 K CB 1.765 34.317 32.500 0.086 0.000 1.057 110 K HN 0.441 nan 8.250 nan 0.000 0.447 111 V N 2.210 122.202 119.914 0.130 0.000 2.585 111 V HA 0.299 4.417 4.120 -0.003 0.000 0.296 111 V C 0.110 176.222 176.094 0.029 0.000 1.035 111 V CA 0.378 62.725 62.300 0.078 0.000 1.084 111 V CB 0.572 32.430 31.823 0.059 0.000 0.953 111 V HN 0.945 nan 8.190 nan 0.000 0.483 112 A N 3.690 126.518 122.820 0.013 0.000 2.601 112 A HA 0.700 5.018 4.320 -0.003 0.000 0.291 112 A C -0.769 176.778 177.584 -0.063 0.000 1.075 112 A CA -0.712 51.255 52.037 -0.117 0.000 0.671 112 A CB 0.572 19.488 19.000 -0.140 0.000 1.277 112 A HN 0.974 nan 8.150 nan 0.000 0.417 113 Y N -1.467 118.763 120.300 -0.117 0.000 3.168 113 Y HA -0.188 4.361 4.550 -0.003 0.000 0.207 113 Y C 0.301 175.959 175.900 -0.404 0.000 1.280 113 Y CA 0.604 58.557 58.100 -0.245 0.000 1.235 113 Y CB -1.881 36.618 38.460 0.065 0.000 1.370 113 Y HN 0.471 nan 8.280 nan 0.000 0.537 114 V N 1.373 121.081 119.914 -0.344 0.000 2.370 114 V HA 0.114 4.232 4.120 -0.003 0.000 0.257 114 V C 0.165 176.046 176.094 -0.356 0.000 1.064 114 V CA -0.200 61.975 62.300 -0.208 0.000 0.975 114 V CB -0.427 31.333 31.823 -0.105 0.000 1.067 114 V HN 0.192 nan 8.190 nan 0.000 0.485 115 Y N 3.078 123.426 120.300 0.080 0.000 2.360 115 Y HA 0.317 4.864 4.550 -0.004 0.000 0.337 115 Y C 1.295 177.224 175.900 0.048 0.000 1.039 115 Y CA -0.833 57.302 58.100 0.059 0.000 1.109 115 Y CB 1.541 40.034 38.460 0.055 0.000 1.201 115 Y HN 0.468 nan 8.280 nan 0.000 0.458 116 K N 1.588 122.095 120.400 0.178 0.000 2.152 116 K HA -0.147 4.171 4.320 -0.003 0.000 0.206 116 K C 1.793 178.453 176.600 0.100 0.000 1.048 116 K CA 1.674 58.026 56.287 0.108 0.000 0.933 116 K CB -0.524 32.024 32.500 0.080 0.000 0.721 116 K HN 1.036 nan 8.250 nan 0.000 0.447 117 G N 0.689 109.554 108.800 0.108 0.000 2.448 117 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.219 117 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.219 117 G C 0.598 175.549 174.900 0.086 0.000 1.127 117 G CA 0.491 45.636 45.100 0.076 0.000 0.766 117 G HN 0.300 nan 8.290 nan 0.000 0.552 118 N N 0.486 119.257 118.700 0.119 0.000 2.765 118 N HA 0.134 4.872 4.740 -0.003 0.000 0.277 118 N C -0.508 175.093 175.510 0.151 0.000 1.750 118 N CA -0.391 52.732 53.050 0.121 0.000 0.827 118 N CB 0.813 39.363 38.487 0.105 0.000 1.200 118 N HN 0.408 nan 8.380 nan 0.000 0.494 119 N N -1.485 117.295 118.700 0.135 0.000 2.387 119 N HA 0.063 4.801 4.740 -0.003 0.000 0.259 119 N C 0.469 176.034 175.510 0.091 0.000 1.369 119 N CA -0.276 52.854 53.050 0.133 0.000 0.867 119 N CB -0.134 38.409 38.487 0.093 0.000 1.341 119 N HN -0.183 nan 8.380 nan 0.000 0.495 120 T N -0.027 114.556 114.554 0.048 0.000 2.684 120 T HA -0.126 4.222 4.350 -0.003 0.000 0.267 120 T C 0.625 175.213 174.700 -0.187 0.000 1.036 120 T CA 1.408 63.427 62.100 -0.135 0.000 1.148 120 T CB -0.292 68.396 68.868 -0.299 0.000 0.863 120 T HN 0.438 nan 8.240 nan 0.000 0.436 121 H N 0.611 119.682 119.070 0.000 0.000 2.519 121 H HA 0.297 4.851 4.556 -0.003 0.000 0.289 121 H C 1.855 177.190 175.328 0.013 0.000 1.040 121 H CA -0.080 55.915 56.048 -0.089 0.000 1.165 121 H CB -0.148 29.403 29.762 -0.352 0.000 1.462 121 H HN 0.571 nan 8.280 nan 0.000 0.555 122 E N 1.097 121.376 120.200 0.131 0.000 2.065 122 E HA -0.255 4.093 4.350 -0.003 0.000 0.201 122 E C 1.326 177.965 176.600 0.065 0.000 1.016 122 E CA 1.393 57.851 56.400 0.098 0.000 0.818 122 E CB 0.451 30.191 29.700 0.067 0.000 0.749 122 E HN 0.181 nan 8.360 nan 0.000 0.453 123 Q N 0.285 120.116 119.800 0.052 0.000 2.119 123 Q HA -0.099 4.239 4.340 -0.003 0.000 0.201 123 Q C 2.160 178.175 176.000 0.025 0.000 0.972 123 Q CA 0.864 56.685 55.803 0.030 0.000 0.847 123 Q CB -0.493 28.260 28.738 0.025 0.000 0.903 123 Q HN 0.342 nan 8.270 nan 0.000 0.433 124 L N -0.385 120.861 121.223 0.038 0.000 2.013 124 L HA -0.199 4.140 4.340 -0.003 0.000 0.212 124 L C 1.676 178.552 176.870 0.009 0.000 1.073 124 L CA 1.533 56.381 54.840 0.015 0.000 0.753 124 L CB -0.465 41.593 42.059 -0.002 0.000 0.890 124 L HN 0.197 nan 8.230 nan 0.000 0.432 125 L N -0.649 120.594 121.223 0.032 0.000 2.156 125 L HA -0.074 4.264 4.340 -0.003 0.000 0.208 125 L C 2.664 179.546 176.870 0.020 0.000 1.095 125 L CA 1.480 56.341 54.840 0.034 0.000 0.770 125 L CB -0.765 41.339 42.059 0.075 0.000 0.914 125 L HN 0.213 nan 8.230 nan 0.000 0.439 126 R N -0.557 119.952 120.500 0.014 0.000 2.092 126 R HA -0.179 4.159 4.340 -0.003 0.000 0.231 126 R C 2.220 178.500 176.300 -0.034 0.000 1.119 126 R CA 1.175 57.267 56.100 -0.013 0.000 0.970 126 R CB -0.280 30.010 30.300 -0.016 0.000 0.864 126 R HN 0.308 nan 8.270 nan 0.000 0.440 127 K N 0.960 121.346 120.400 -0.024 0.000 2.032 127 K HA -0.143 4.175 4.320 -0.003 0.000 0.209 127 K C 2.083 178.661 176.600 -0.037 0.000 1.048 127 K CA 1.526 57.794 56.287 -0.032 0.000 0.927 127 K CB -0.129 32.359 32.500 -0.020 0.000 0.712 127 K HN 0.141 nan 8.250 nan 0.000 0.441 128 A N 1.336 124.143 122.820 -0.023 0.000 1.908 128 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 128 A C 2.029 179.599 177.584 -0.023 0.000 1.181 128 A CA 1.899 53.926 52.037 -0.018 0.000 0.627 128 A CB -0.595 18.401 19.000 -0.006 0.000 0.818 128 A HN 0.610 nan 8.150 nan 0.000 0.445 129 E N -0.341 119.843 120.200 -0.026 0.000 2.106 129 E HA -0.091 4.257 4.350 -0.003 0.000 0.192 129 E C 2.134 178.620 176.600 -0.189 0.000 0.984 129 E CA 0.852 57.225 56.400 -0.046 0.000 0.806 129 E CB -0.218 29.466 29.700 -0.026 0.000 0.750 129 E HN 0.555 nan 8.360 nan 0.000 0.458 130 A N 0.764 123.486 122.820 -0.163 0.000 1.972 130 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 130 A C 2.107 179.591 177.584 -0.168 0.000 1.169 130 A CA 1.085 53.004 52.037 -0.197 0.000 0.635 130 A CB -0.290 18.628 19.000 -0.136 0.000 0.810 130 A HN 0.217 nan 8.150 nan 0.000 0.446 131 Q N -0.647 119.089 119.800 -0.107 0.000 2.083 131 Q HA -0.026 4.312 4.340 -0.003 0.000 0.198 131 Q C 2.476 178.436 176.000 -0.067 0.000 0.969 131 Q CA 1.444 57.202 55.803 -0.074 0.000 0.838 131 Q CB -0.647 28.065 28.738 -0.042 0.000 0.900 131 Q HN 0.635 nan 8.270 nan 0.000 0.436 132 A N 1.388 124.177 122.820 -0.052 0.000 1.908 132 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 132 A C 2.117 179.682 177.584 -0.032 0.000 1.181 132 A CA 1.746 53.802 52.037 0.031 0.000 0.627 132 A CB -0.368 18.742 19.000 0.185 0.000 0.818 132 A HN 0.263 nan 8.150 nan 0.000 0.445 133 K N -0.454 119.721 120.400 -0.376 0.000 2.032 133 K HA -0.191 4.127 4.320 -0.003 0.000 0.209 133 K C 2.243 178.722 176.600 -0.203 0.000 1.048 133 K CA 1.784 57.752 56.287 -0.531 0.000 0.927 133 K CB -0.180 31.846 32.500 -0.790 0.000 0.712 133 K HN 0.529 nan 8.250 nan 0.000 0.441 134 K N 1.568 121.872 120.400 -0.160 0.000 2.063 134 K HA -0.203 4.115 4.320 -0.003 0.000 0.208 134 K C 1.461 178.034 176.600 -0.044 0.000 1.048 134 K CA 1.796 58.029 56.287 -0.091 0.000 0.928 134 K CB 0.074 32.526 32.500 -0.079 0.000 0.713 134 K HN 0.149 nan 8.250 nan 0.000 0.442 135 E N 0.372 120.555 120.200 -0.028 0.000 2.482 135 E HA -0.041 4.307 4.350 -0.003 0.000 0.196 135 E C -0.451 176.167 176.600 0.029 0.000 1.047 135 E CA 0.079 56.480 56.400 0.002 0.000 0.869 135 E CB 0.339 30.042 29.700 0.006 0.000 0.836 135 E HN 0.143 nan 8.360 nan 0.000 0.520 136 K N 0.475 120.906 120.400 0.052 0.000 3.148 136 K HA -0.206 4.113 4.320 -0.003 0.000 0.267 136 K C -0.630 176.030 176.600 0.099 0.000 0.996 136 K CA 0.614 56.965 56.287 0.106 0.000 0.737 136 K CB -2.017 30.524 32.500 0.069 0.000 1.308 136 K HN 0.302 nan 8.250 nan 0.000 0.470 137 L N 1.180 122.475 121.223 0.120 0.000 2.276 137 L HA 0.085 4.423 4.340 -0.003 0.000 0.286 137 L C 1.487 178.281 176.870 -0.126 0.000 1.061 137 L CA 0.216 55.067 54.840 0.019 0.000 0.807 137 L CB 0.487 42.561 42.059 0.024 0.000 1.177 137 L HN 0.506 nan 8.230 nan 0.000 0.429 138 N N 1.950 120.501 118.700 -0.248 0.000 1.866 138 N HA -0.378 4.360 4.740 -0.003 0.000 0.151 138 N C 1.071 175.941 175.510 -1.066 0.000 0.464 138 N CA 2.009 54.619 53.050 -0.733 0.000 1.302 138 N CB -0.753 37.265 38.487 -0.781 0.000 1.343 138 N HN 0.501 nan 8.380 nan 0.000 0.418 139 I N -0.406 119.441 120.570 -1.205 0.000 2.315 139 I HA -0.206 3.962 4.170 -0.003 0.000 0.251 139 I C 1.515 177.193 176.117 -0.732 0.000 1.125 139 I CA 1.547 62.251 61.300 -0.994 0.000 1.392 139 I CB -0.523 36.778 38.000 -1.164 0.000 1.065 139 I HN 0.405 nan 8.210 nan 0.000 0.424 140 W N 0.253 121.442 121.300 -0.184 0.000 3.316 140 W HA 0.251 4.910 4.660 -0.002 0.000 0.327 140 W C 1.589 178.071 176.519 -0.062 0.000 1.232 140 W CA -0.071 57.217 57.345 -0.096 0.000 1.805 140 W CB -0.443 28.963 29.460 -0.091 0.000 1.090 140 W HN -0.031 nan 8.180 nan 0.000 0.654 141 S N 0.000 115.735 115.700 0.059 0.000 2.498 141 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 141 S CA 0.000 58.245 58.200 0.075 0.000 1.107 141 S CB 0.000 63.239 63.200 0.066 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517