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 1wo8_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKALALIAHD AKKDEMVAFC LRHKDVLARY PLLATGTTGA RIQEATGLAV DATA SEQUENCE ERVLSGPLGG DLQIGARVAE GKVLAVVFLQ DPLTAKPHEP DVQALMRVCN DATA SEQUENCE VHGVPLATNL VAAEALIAWI RKG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 1.276 121.715 120.400 0.066 0.000 2.319 2 K HA 0.623 4.943 4.320 0.000 0.000 0.265 2 K C 0.050 176.718 176.600 0.113 0.000 1.000 2 K CA 0.187 56.521 56.287 0.079 0.000 0.943 2 K CB 1.018 33.570 32.500 0.086 0.000 0.950 2 K HN 0.661 nan 8.250 nan 0.000 0.485 3 A N 2.639 125.510 122.820 0.085 0.000 2.269 3 A HA 0.507 4.827 4.320 0.000 0.000 0.319 3 A C -0.514 177.115 177.584 0.074 0.000 1.110 3 A CA -0.764 51.327 52.037 0.091 0.000 0.847 3 A CB 0.448 19.480 19.000 0.054 0.000 1.161 3 A HN 0.617 nan 8.150 nan 0.000 0.497 4 L N 1.289 122.550 121.223 0.062 0.000 2.287 4 L HA 0.555 4.895 4.340 0.000 0.000 0.287 4 L C 0.459 177.339 176.870 0.016 0.000 1.022 4 L CA -0.434 54.416 54.840 0.017 0.000 0.814 4 L CB 1.427 43.467 42.059 -0.031 0.000 1.217 4 L HN 0.772 nan 8.230 nan 0.000 0.420 5 A N 5.798 128.619 122.820 0.002 0.000 2.309 5 A HA 0.785 5.105 4.320 0.000 0.000 0.298 5 A C -0.563 176.997 177.584 -0.041 0.000 1.165 5 A CA -0.373 51.649 52.037 -0.025 0.000 0.821 5 A CB 0.520 19.497 19.000 -0.040 0.000 1.102 5 A HN 0.697 nan 8.150 nan 0.000 0.500 6 L N 3.354 124.543 121.223 -0.057 0.000 2.376 6 L HA 0.626 4.966 4.340 0.000 0.000 0.275 6 L C -0.903 175.883 176.870 -0.141 0.000 0.987 6 L CA -0.123 54.678 54.840 -0.065 0.000 0.828 6 L CB 1.486 43.545 42.059 0.001 0.000 1.249 6 L HN 0.598 nan 8.230 nan 0.000 0.409 7 I N 2.430 122.868 120.570 -0.220 0.000 2.656 7 I HA 0.790 4.960 4.170 0.000 0.000 0.292 7 I C -0.604 175.380 176.117 -0.222 0.000 1.144 7 I CA -0.620 60.458 61.300 -0.369 0.000 1.038 7 I CB 2.381 39.818 38.000 -0.938 0.000 1.244 7 I HN 0.650 nan 8.210 nan 0.000 0.420 8 A N 3.924 126.678 122.820 -0.110 0.000 2.427 8 A HA 0.605 4.925 4.320 0.000 0.000 0.298 8 A C -1.156 176.514 177.584 0.144 0.000 1.036 8 A CA -0.457 51.600 52.037 0.032 0.000 0.701 8 A CB 0.756 19.776 19.000 0.034 0.000 1.250 8 A HN 0.843 nan 8.150 nan 0.000 0.412 9 H N 0.927 120.122 119.070 0.208 0.000 2.679 9 H HA 0.049 4.605 4.556 0.000 0.000 0.369 9 H C 0.348 175.739 175.328 0.106 0.000 1.178 9 H CA -0.439 55.720 56.048 0.185 0.000 1.419 9 H CB 0.980 30.855 29.762 0.188 0.000 1.458 9 H HN 0.765 nan 8.280 nan 0.000 0.605 10 D N 1.930 122.461 120.400 0.219 0.000 2.157 10 D HA -0.221 4.419 4.640 0.000 0.000 0.191 10 D C 1.971 178.332 176.300 0.102 0.000 1.004 10 D CA 1.747 55.820 54.000 0.122 0.000 0.854 10 D CB -0.508 40.342 40.800 0.084 0.000 0.936 10 D HN 0.662 nan 8.370 nan 0.000 0.446 11 A N 0.065 122.948 122.820 0.105 0.000 2.172 11 A HA -0.113 4.207 4.320 0.000 0.000 0.216 11 A C 1.641 179.271 177.584 0.077 0.000 1.154 11 A CA 1.086 53.169 52.037 0.077 0.000 0.701 11 A CB 0.023 19.062 19.000 0.065 0.000 0.789 11 A HN 0.002 nan 8.150 nan 0.000 0.465 12 K N -0.539 119.919 120.400 0.098 0.000 2.387 12 K HA 0.183 4.503 4.320 0.000 0.000 0.203 12 K C 0.949 177.589 176.600 0.067 0.000 1.030 12 K CA 0.048 56.379 56.287 0.074 0.000 1.099 12 K CB 0.358 32.900 32.500 0.070 0.000 0.863 12 K HN 0.456 nan 8.250 nan 0.000 0.529 13 K N 1.008 121.452 120.400 0.073 0.000 2.097 13 K HA -0.105 4.215 4.320 0.000 0.000 0.205 13 K C 1.009 177.644 176.600 0.059 0.000 1.050 13 K CA 1.257 57.582 56.287 0.062 0.000 0.938 13 K CB 0.156 32.691 32.500 0.059 0.000 0.718 13 K HN 0.034 nan 8.250 nan 0.000 0.442 14 D N 0.756 121.190 120.400 0.055 0.000 2.144 14 D HA -0.167 4.473 4.640 0.000 0.000 0.200 14 D C 1.760 178.100 176.300 0.066 0.000 0.978 14 D CA 1.017 55.049 54.000 0.054 0.000 0.833 14 D CB -0.006 40.821 40.800 0.045 0.000 0.961 14 D HN 0.296 nan 8.370 nan 0.000 0.470 15 E N -0.239 120.001 120.200 0.066 0.000 2.077 15 E HA -0.194 4.156 4.350 0.000 0.000 0.193 15 E C 1.960 178.630 176.600 0.117 0.000 0.989 15 E CA 0.776 57.223 56.400 0.079 0.000 0.800 15 E CB 0.011 29.742 29.700 0.052 0.000 0.746 15 E HN 0.018 nan 8.360 nan 0.000 0.452 16 M N 0.110 119.765 119.600 0.092 0.000 2.117 16 M HA -0.118 4.362 4.480 0.000 0.000 0.262 16 M C 1.974 178.385 176.300 0.185 0.000 1.065 16 M CA 1.321 56.694 55.300 0.122 0.000 1.114 16 M CB -0.262 32.377 32.600 0.066 0.000 1.361 16 M HN 0.049 nan 8.290 nan 0.000 0.408 17 V N 0.656 120.643 119.914 0.121 0.000 2.295 17 V HA -0.266 3.855 4.120 0.000 0.000 0.246 17 V C 2.600 178.757 176.094 0.104 0.000 1.049 17 V CA 1.942 64.302 62.300 0.100 0.000 1.024 17 V CB -1.716 30.145 31.823 0.064 0.000 0.648 17 V HN 0.652 nan 8.190 nan 0.000 0.447 18 A N -0.694 122.191 122.820 0.108 0.000 1.933 18 A HA -0.243 4.078 4.320 0.000 0.000 0.218 18 A C 2.108 179.759 177.584 0.111 0.000 1.175 18 A CA 2.003 54.092 52.037 0.086 0.000 0.628 18 A CB -0.711 18.337 19.000 0.081 0.000 0.814 18 A HN 0.550 nan 8.150 nan 0.000 0.444 19 F N 0.379 120.358 119.950 0.048 0.000 2.134 19 F HA -0.224 4.303 4.527 0.000 0.000 0.299 19 F C 2.368 178.247 175.800 0.132 0.000 1.097 19 F CA 1.788 59.853 58.000 0.109 0.000 1.264 19 F CB -0.540 38.533 39.000 0.122 0.000 1.001 19 F HN 0.289 nan 8.300 nan 0.000 0.479 20 C N 0.358 119.750 119.300 0.153 0.000 2.435 20 C HA -0.066 4.394 4.460 0.000 0.000 0.279 20 C C 2.804 177.765 174.990 -0.048 0.000 1.321 20 C CA 0.649 59.692 59.018 0.041 0.000 1.752 20 C CB -1.373 26.441 27.740 0.122 0.000 1.959 20 C HN 0.511 nan 8.230 nan 0.000 0.500 21 L N 0.257 121.456 121.223 -0.041 0.000 2.056 21 L HA -0.118 4.222 4.340 0.000 0.000 0.207 21 L C 2.848 179.629 176.870 -0.148 0.000 1.078 21 L CA 1.356 56.157 54.840 -0.065 0.000 0.749 21 L CB -0.579 41.458 42.059 -0.036 0.000 0.901 21 L HN 0.287 nan 8.230 nan 0.000 0.433 22 R N -0.908 119.441 120.500 -0.251 0.000 2.096 22 R HA -0.119 4.222 4.340 0.000 0.000 0.235 22 R C 1.123 177.034 176.300 -0.648 0.000 1.127 22 R CA 1.097 56.924 56.100 -0.456 0.000 0.968 22 R CB 0.081 30.035 30.300 -0.578 0.000 0.861 22 R HN 0.426 nan 8.270 nan 0.000 0.440 23 H N -0.941 117.956 119.070 -0.289 0.000 2.475 23 H HA 0.096 4.652 4.556 0.000 0.000 0.276 23 H C 0.748 175.981 175.328 -0.158 0.000 1.126 23 H CA -0.149 55.740 56.048 -0.265 0.000 1.023 23 H CB 0.672 30.154 29.762 -0.465 0.000 1.669 23 H HN 0.188 nan 8.280 nan 0.000 0.573 24 K N 1.063 121.429 120.400 -0.056 0.000 2.044 24 K HA -0.172 4.148 4.320 0.000 0.000 0.210 24 K C 1.010 177.618 176.600 0.013 0.000 1.049 24 K CA 1.787 58.065 56.287 -0.016 0.000 0.927 24 K CB 0.292 32.776 32.500 -0.027 0.000 0.713 24 K HN 0.153 nan 8.250 nan 0.000 0.443 25 D N 0.050 120.455 120.400 0.008 0.000 2.117 25 D HA -0.138 4.502 4.640 0.000 0.000 0.197 25 D C 1.979 178.311 176.300 0.054 0.000 0.987 25 D CA 1.214 55.228 54.000 0.023 0.000 0.829 25 D CB -0.127 40.681 40.800 0.012 0.000 0.961 25 D HN 0.091 nan 8.370 nan 0.000 0.460 26 V N 1.207 121.165 119.914 0.072 0.000 2.453 26 V HA -0.167 3.953 4.120 0.000 0.000 0.247 26 V C 2.631 178.838 176.094 0.188 0.000 1.048 26 V CA 0.924 63.298 62.300 0.123 0.000 1.049 26 V CB -0.409 31.468 31.823 0.090 0.000 0.672 26 V HN 0.169 nan 8.190 nan 0.000 0.457 27 L N 0.366 121.660 121.223 0.118 0.000 2.201 27 L HA -0.089 4.251 4.340 0.000 0.000 0.212 27 L C 2.606 179.571 176.870 0.158 0.000 1.105 27 L CA 1.274 56.193 54.840 0.133 0.000 0.775 27 L CB -0.704 41.401 42.059 0.076 0.000 0.913 27 L HN 0.356 nan 8.230 nan 0.000 0.440 28 A N 0.188 123.072 122.820 0.106 0.000 2.121 28 A HA -0.132 4.188 4.320 0.000 0.000 0.218 28 A C 2.226 179.845 177.584 0.058 0.000 1.154 28 A CA 0.992 53.071 52.037 0.069 0.000 0.679 28 A CB -0.388 18.634 19.000 0.037 0.000 0.795 28 A HN 0.384 nan 8.150 nan 0.000 0.458 29 R N -2.146 118.407 120.500 0.089 0.000 2.297 29 R HA 0.167 4.507 4.340 0.000 0.000 0.197 29 R C -0.694 175.468 176.300 -0.230 0.000 0.943 29 R CA 0.252 56.309 56.100 -0.071 0.000 1.038 29 R CB 0.060 30.284 30.300 -0.126 0.000 0.957 29 R HN 0.557 nan 8.270 nan 0.000 0.484 30 Y N -0.092 120.208 120.300 0.000 0.000 2.562 30 Y HA 0.387 4.937 4.550 0.000 0.000 0.343 30 Y C -2.275 173.630 175.900 0.008 0.000 1.025 30 Y CA -3.556 54.547 58.100 0.003 0.000 1.082 30 Y CB 0.947 39.413 38.460 0.011 0.000 1.264 30 Y HN -0.236 nan 8.280 nan 0.000 0.478 31 P HA 0.245 nan 4.420 nan 0.000 0.276 31 P C -1.067 176.295 177.300 0.105 0.000 1.235 31 P CA 0.046 63.203 63.100 0.095 0.000 0.772 31 P CB 0.505 32.246 31.700 0.068 0.000 0.871 32 L N 3.749 125.016 121.223 0.073 0.000 2.317 32 L HA 0.594 4.934 4.340 0.000 0.000 0.281 32 L C -0.273 176.615 176.870 0.031 0.000 1.024 32 L CA -0.955 53.919 54.840 0.058 0.000 0.810 32 L CB 1.406 43.500 42.059 0.058 0.000 1.240 32 L HN 0.236 nan 8.230 nan 0.000 0.427 33 L N 3.284 124.517 121.223 0.017 0.000 2.385 33 L HA 0.931 5.271 4.340 0.000 0.000 0.273 33 L C -0.785 176.071 176.870 -0.024 0.000 0.990 33 L CA -0.051 54.787 54.840 -0.004 0.000 0.821 33 L CB 1.722 43.777 42.059 -0.007 0.000 1.279 33 L HN 0.732 nan 8.230 nan 0.000 0.412 34 A N 1.763 124.562 122.820 -0.035 0.000 2.606 34 A HA 0.749 5.069 4.320 0.000 0.000 0.293 34 A C -0.494 177.048 177.584 -0.071 0.000 1.082 34 A CA -0.127 51.875 52.037 -0.060 0.000 0.685 34 A CB 1.118 20.095 19.000 -0.038 0.000 1.284 34 A HN 0.783 nan 8.150 nan 0.000 0.408 35 T N -0.344 114.148 114.554 -0.105 0.000 2.856 35 T HA 0.428 4.778 4.350 0.000 0.000 0.306 35 T C 1.607 176.268 174.700 -0.064 0.000 1.062 35 T CA 0.191 62.232 62.100 -0.099 0.000 1.083 35 T CB 0.792 69.577 68.868 -0.139 0.000 0.984 35 T HN 1.680 nan 8.240 nan 0.000 0.542 36 G N 1.457 110.225 108.800 -0.053 0.000 2.681 36 G HA2 -0.306 3.654 3.960 0.000 0.000 0.220 36 G HA3 -0.306 3.654 3.960 0.000 0.000 0.220 36 G C 1.492 176.377 174.900 -0.025 0.000 1.210 36 G CA 1.624 46.703 45.100 -0.035 0.000 0.783 36 G HN 0.793 nan 8.290 nan 0.000 0.609 37 T N 0.315 114.855 114.554 -0.024 0.000 2.812 37 T HA -0.057 4.293 4.350 0.000 0.000 0.264 37 T C 2.603 177.301 174.700 -0.005 0.000 1.042 37 T CA 1.724 63.818 62.100 -0.010 0.000 1.140 37 T CB -0.548 68.317 68.868 -0.003 0.000 0.870 37 T HN 0.307 nan 8.240 nan 0.000 0.445 38 T N 1.352 115.898 114.554 -0.014 0.000 2.720 38 T HA -0.063 4.287 4.350 0.000 0.000 0.268 38 T C 2.287 176.986 174.700 -0.003 0.000 1.037 38 T CA 1.411 63.506 62.100 -0.008 0.000 1.144 38 T CB -0.872 67.974 68.868 -0.036 0.000 0.864 38 T HN 0.527 nan 8.240 nan 0.000 0.444 39 G N 1.025 109.817 108.800 -0.013 0.000 2.418 39 G HA2 -0.071 3.889 3.960 0.000 0.000 0.217 39 G HA3 -0.071 3.889 3.960 0.000 0.000 0.217 39 G C 1.838 176.740 174.900 0.004 0.000 1.158 39 G CA 0.957 46.054 45.100 -0.005 0.000 0.771 39 G HN 0.582 nan 8.290 nan 0.000 0.545 40 A N 0.678 123.499 122.820 0.001 0.000 1.902 40 A HA -0.033 4.287 4.320 0.000 0.000 0.217 40 A C 2.504 180.095 177.584 0.011 0.000 1.181 40 A CA 1.625 53.665 52.037 0.005 0.000 0.623 40 A CB -0.325 18.677 19.000 0.003 0.000 0.818 40 A HN 0.222 nan 8.150 nan 0.000 0.443 41 R N -0.322 120.187 120.500 0.015 0.000 2.096 41 R HA -0.021 4.319 4.340 0.000 0.000 0.235 41 R C 1.986 178.302 176.300 0.027 0.000 1.127 41 R CA 1.332 57.444 56.100 0.021 0.000 0.968 41 R CB -0.867 29.449 30.300 0.026 0.000 0.861 41 R HN 0.667 nan 8.270 nan 0.000 0.440 42 I N 1.107 121.695 120.570 0.029 0.000 2.202 42 I HA -0.284 3.886 4.170 0.000 0.000 0.242 42 I C 2.468 178.602 176.117 0.029 0.000 1.091 42 I CA 1.256 62.578 61.300 0.037 0.000 1.368 42 I CB -0.328 37.699 38.000 0.044 0.000 1.058 42 I HN 0.177 nan 8.210 nan 0.000 0.410 43 Q N 0.760 120.573 119.800 0.022 0.000 2.061 43 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 43 Q C 2.080 178.088 176.000 0.015 0.000 0.984 43 Q CA 2.174 57.987 55.803 0.017 0.000 0.846 43 Q CB -0.348 28.398 28.738 0.012 0.000 0.902 43 Q HN 0.644 nan 8.270 nan 0.000 0.421 44 E N 0.198 120.407 120.200 0.014 0.000 2.208 44 E HA -0.091 4.259 4.350 0.000 0.000 0.193 44 E C 1.627 178.235 176.600 0.013 0.000 0.988 44 E CA 0.971 57.378 56.400 0.012 0.000 0.828 44 E CB -0.048 29.659 29.700 0.011 0.000 0.763 44 E HN 0.279 nan 8.360 nan 0.000 0.478 45 A N 1.018 123.848 122.820 0.017 0.000 2.147 45 A HA 0.039 4.359 4.320 0.000 0.000 0.211 45 A C 2.123 179.716 177.584 0.014 0.000 1.160 45 A CA 1.112 53.159 52.037 0.016 0.000 0.781 45 A CB -0.029 18.985 19.000 0.022 0.000 0.842 45 A HN 0.433 nan 8.150 nan 0.000 0.475 46 T N -6.752 107.811 114.554 0.015 0.000 2.966 46 T HA 0.415 4.765 4.350 0.000 0.000 0.254 46 T C 1.454 176.160 174.700 0.011 0.000 0.961 46 T CA 1.136 63.243 62.100 0.012 0.000 0.915 46 T CB 0.238 69.116 68.868 0.017 0.000 1.186 46 T HN 1.607 nan 8.240 nan 0.000 0.505 47 G N 1.792 110.599 108.800 0.012 0.000 2.179 47 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 47 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 47 G C -0.012 174.895 174.900 0.013 0.000 0.977 47 G CA 0.272 45.379 45.100 0.010 0.000 0.641 47 G HN 0.674 nan 8.290 nan 0.000 0.533 48 L N 0.954 122.187 121.223 0.018 0.000 2.456 48 L HA 0.504 4.844 4.340 0.000 0.000 0.272 48 L C 1.306 178.190 176.870 0.022 0.000 1.189 48 L CA 0.037 54.892 54.840 0.023 0.000 0.846 48 L CB 0.878 42.957 42.059 0.033 0.000 1.111 48 L HN 0.360 nan 8.230 nan 0.000 0.475 49 A N 4.181 127.015 122.820 0.023 0.000 2.404 49 A HA 0.520 4.840 4.320 0.000 0.000 0.273 49 A C -0.441 177.157 177.584 0.024 0.000 1.144 49 A CA -0.248 51.801 52.037 0.020 0.000 0.806 49 A CB 0.140 19.150 19.000 0.017 0.000 1.080 49 A HN 0.423 nan 8.150 nan 0.000 0.509 50 V N 3.335 123.260 119.914 0.019 0.000 2.577 50 V HA 0.273 4.394 4.120 0.000 0.000 0.303 50 V C 0.020 176.120 176.094 0.010 0.000 1.042 50 V CA -0.689 61.621 62.300 0.018 0.000 0.872 50 V CB 1.667 33.500 31.823 0.017 0.000 0.998 50 V HN 1.018 nan 8.190 nan 0.000 0.423 51 E N 4.965 125.170 120.200 0.008 0.000 2.223 51 E HA 0.368 4.718 4.350 0.000 0.000 0.282 51 E C -0.403 176.194 176.600 -0.006 0.000 1.046 51 E CA -0.538 55.863 56.400 0.002 0.000 0.857 51 E CB 0.713 30.414 29.700 0.002 0.000 1.055 51 E HN 0.543 nan 8.360 nan 0.000 0.409 52 R N 3.089 123.584 120.500 -0.009 0.000 2.393 52 R HA 0.320 4.660 4.340 0.000 0.000 0.310 52 R C -0.002 176.285 176.300 -0.021 0.000 0.968 52 R CA -0.695 55.395 56.100 -0.017 0.000 0.867 52 R CB 1.602 31.894 30.300 -0.014 0.000 1.124 52 R HN 0.449 nan 8.270 nan 0.000 0.450 53 V N 0.616 120.512 119.914 -0.030 0.000 3.420 53 V HA 0.533 4.654 4.120 0.000 0.000 0.295 53 V C 0.530 176.603 176.094 -0.035 0.000 1.201 53 V CA -1.169 61.113 62.300 -0.031 0.000 0.995 53 V CB 0.371 32.172 31.823 -0.037 0.000 1.244 53 V HN 0.512 nan 8.190 nan 0.000 0.466 54 L N 1.636 122.838 121.223 -0.036 0.000 2.474 54 L HA 0.331 4.671 4.340 0.000 0.000 0.259 54 L C 1.141 177.978 176.870 -0.054 0.000 1.232 54 L CA 0.279 55.096 54.840 -0.038 0.000 0.821 54 L CB 0.660 42.699 42.059 -0.033 0.000 1.108 54 L HN 1.037 nan 8.230 nan 0.000 0.495 55 S N -0.107 115.560 115.700 -0.056 0.000 2.589 55 S HA 0.119 4.589 4.470 0.000 0.000 0.265 55 S C 1.160 175.692 174.600 -0.114 0.000 1.342 55 S CA -0.306 57.848 58.200 -0.077 0.000 1.005 55 S CB 1.211 64.372 63.200 -0.066 0.000 0.909 55 S HN 0.772 nan 8.310 nan 0.000 0.555 56 G N 1.473 110.172 108.800 -0.168 0.000 2.459 56 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 56 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 56 G C -0.982 173.726 174.900 -0.320 0.000 1.183 56 G CA 0.809 45.755 45.100 -0.255 0.000 0.776 56 G HN 0.676 nan 8.290 nan 0.000 0.552 57 P HA -0.031 nan 4.420 nan 0.000 0.218 57 P C 1.653 178.912 177.300 -0.068 0.000 1.148 57 P CA 0.775 63.762 63.100 -0.188 0.000 0.822 57 P CB -0.074 31.566 31.700 -0.100 0.000 0.784 58 L N -3.017 118.165 121.223 -0.069 0.000 2.591 58 L HA 0.278 4.618 4.340 0.000 0.000 0.228 58 L C 1.364 178.218 176.870 -0.026 0.000 1.133 58 L CA 0.656 55.476 54.840 -0.034 0.000 0.880 58 L CB -0.612 41.428 42.059 -0.032 0.000 1.033 58 L HN 0.144 nan 8.230 nan 0.000 0.450 59 G N -0.833 107.947 108.800 -0.033 0.000 2.175 59 G HA2 -0.210 3.750 3.960 0.000 0.000 0.182 59 G HA3 -0.210 3.750 3.960 0.000 0.000 0.182 59 G C 0.899 175.785 174.900 -0.025 0.000 1.003 59 G CA -0.065 45.026 45.100 -0.015 0.000 0.666 59 G HN 0.364 nan 8.290 nan 0.000 0.506 60 G N 0.576 109.346 108.800 -0.050 0.000 2.450 60 G HA2 -0.079 3.881 3.960 0.000 0.000 0.220 60 G HA3 -0.079 3.881 3.960 0.000 0.000 0.220 60 G C 1.190 176.054 174.900 -0.060 0.000 1.130 60 G CA 1.772 46.836 45.100 -0.059 0.000 0.760 60 G HN 0.441 nan 8.290 nan 0.000 0.557 61 D N 0.393 120.765 120.400 -0.046 0.000 2.178 61 D HA -0.052 4.588 4.640 0.000 0.000 0.201 61 D C 2.592 178.897 176.300 0.007 0.000 0.980 61 D CA 0.414 54.402 54.000 -0.021 0.000 0.842 61 D CB -0.153 40.691 40.800 0.074 0.000 0.948 61 D HN 0.322 nan 8.370 nan 0.000 0.472 62 L N 0.152 121.383 121.223 0.013 0.000 2.156 62 L HA -0.096 4.245 4.340 0.000 0.000 0.208 62 L C 2.352 179.223 176.870 0.000 0.000 1.095 62 L CA 0.819 55.669 54.840 0.017 0.000 0.770 62 L CB -0.390 41.682 42.059 0.020 0.000 0.914 62 L HN 0.015 nan 8.230 nan 0.000 0.439 63 Q N 0.211 120.003 119.800 -0.012 0.000 2.079 63 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 63 Q C 2.331 178.316 176.000 -0.024 0.000 0.974 63 Q CA 1.357 57.148 55.803 -0.018 0.000 0.840 63 Q CB 0.005 28.729 28.738 -0.024 0.000 0.898 63 Q HN 0.519 nan 8.270 nan 0.000 0.430 64 I N 0.034 120.584 120.570 -0.033 0.000 2.353 64 I HA -0.158 4.012 4.170 0.000 0.000 0.248 64 I C 2.279 178.384 176.117 -0.021 0.000 1.119 64 I CA 0.983 62.261 61.300 -0.037 0.000 1.417 64 I CB -0.488 37.472 38.000 -0.066 0.000 1.078 64 I HN 0.276 nan 8.210 nan 0.000 0.421 65 G N 0.574 109.371 108.800 -0.006 0.000 2.422 65 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 65 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 65 G C 1.853 176.746 174.900 -0.011 0.000 1.146 65 G CA 0.827 45.933 45.100 0.010 0.000 0.769 65 G HN 0.483 nan 8.290 nan 0.000 0.547 66 A N 0.772 123.582 122.820 -0.016 0.000 1.902 66 A HA 0.003 4.323 4.320 0.000 0.000 0.217 66 A C 2.496 180.049 177.584 -0.053 0.000 1.181 66 A CA 1.420 53.440 52.037 -0.029 0.000 0.623 66 A CB -0.296 18.694 19.000 -0.018 0.000 0.818 66 A HN 0.228 nan 8.150 nan 0.000 0.443 67 R N -0.379 120.096 120.500 -0.042 0.000 2.096 67 R HA -0.077 4.263 4.340 0.000 0.000 0.235 67 R C 2.100 178.359 176.300 -0.067 0.000 1.127 67 R CA 1.396 57.469 56.100 -0.045 0.000 0.968 67 R CB -1.202 29.082 30.300 -0.028 0.000 0.861 67 R HN 0.435 nan 8.270 nan 0.000 0.440 68 V N 1.352 121.227 119.914 -0.065 0.000 2.295 68 V HA -0.217 3.904 4.120 0.000 0.000 0.246 68 V C 2.548 178.496 176.094 -0.243 0.000 1.049 68 V CA 1.895 64.147 62.300 -0.080 0.000 1.024 68 V CB -0.842 30.970 31.823 -0.018 0.000 0.648 68 V HN 0.328 nan 8.190 nan 0.000 0.447 69 A N -0.377 122.258 122.820 -0.309 0.000 2.019 69 A HA -0.220 4.101 4.320 0.000 0.000 0.219 69 A C 1.989 179.233 177.584 -0.566 0.000 1.164 69 A CA 1.698 53.322 52.037 -0.689 0.000 0.644 69 A CB -0.418 18.434 19.000 -0.246 0.000 0.805 69 A HN 0.672 nan 8.150 nan 0.000 0.449 70 E N -1.253 118.792 120.200 -0.258 0.000 2.489 70 E HA 0.289 4.639 4.350 0.000 0.000 0.193 70 E C 0.971 177.508 176.600 -0.104 0.000 1.057 70 E CA 0.194 56.509 56.400 -0.142 0.000 0.866 70 E CB -0.130 29.524 29.700 -0.077 0.000 0.916 70 E HN 0.697 nan 8.360 nan 0.000 0.500 71 G N 2.235 110.955 108.800 -0.134 0.000 2.176 71 G HA2 -0.340 3.620 3.960 0.000 0.000 0.252 71 G HA3 -0.340 3.620 3.960 0.000 0.000 0.252 71 G C 0.569 175.462 174.900 -0.012 0.000 1.024 71 G CA 0.497 45.569 45.100 -0.046 0.000 0.755 71 G HN 0.275 nan 8.290 nan 0.000 0.507 72 K N -0.798 119.589 120.400 -0.022 0.000 2.397 72 K HA 0.420 4.741 4.320 0.000 0.000 0.202 72 K C 0.242 176.851 176.600 0.016 0.000 1.022 72 K CA 0.040 56.327 56.287 0.000 0.000 1.141 72 K CB 1.390 33.885 32.500 -0.008 0.000 0.857 72 K HN 0.256 nan 8.250 nan 0.000 0.514 73 V N 1.922 121.847 119.914 0.020 0.000 2.531 73 V HA 0.095 4.215 4.120 0.000 0.000 0.301 73 V C 0.455 176.588 176.094 0.065 0.000 1.034 73 V CA -0.579 61.743 62.300 0.036 0.000 0.865 73 V CB 1.792 33.626 31.823 0.019 0.000 0.995 73 V HN 0.077 nan 8.190 nan 0.000 0.424 74 L N 4.683 125.959 121.223 0.088 0.000 2.127 74 L HA 0.622 4.962 4.340 0.000 0.000 0.203 74 L C 0.736 177.699 176.870 0.155 0.000 1.080 74 L CA 1.921 56.842 54.840 0.133 0.000 0.768 74 L CB 0.041 42.183 42.059 0.139 0.000 0.924 74 L HN 0.834 nan 8.230 nan 0.000 0.444 75 A N -1.950 120.930 122.820 0.099 0.000 2.608 75 A HA 0.658 4.978 4.320 0.000 0.000 0.292 75 A C -1.664 175.941 177.584 0.034 0.000 1.066 75 A CA -0.437 51.648 52.037 0.079 0.000 0.676 75 A CB 1.188 20.264 19.000 0.128 0.000 1.277 75 A HN -0.173 nan 8.150 nan 0.000 0.413 76 V N 0.904 120.829 119.914 0.018 0.000 2.531 76 V HA 0.535 4.655 4.120 0.000 0.000 0.301 76 V C -0.682 175.413 176.094 0.002 0.000 1.034 76 V CA -0.583 61.723 62.300 0.010 0.000 0.865 76 V CB 1.657 33.498 31.823 0.029 0.000 0.995 76 V HN 0.739 nan 8.190 nan 0.000 0.424 77 V N 5.808 125.710 119.914 -0.020 0.000 2.311 77 V HA 0.429 4.549 4.120 0.000 0.000 0.275 77 V C -0.784 175.307 176.094 -0.005 0.000 1.022 77 V CA -0.337 61.928 62.300 -0.059 0.000 0.830 77 V CB 1.252 32.984 31.823 -0.151 0.000 1.012 77 V HN 0.692 nan 8.190 nan 0.000 0.452 78 F N 6.640 126.500 119.950 -0.150 0.000 2.443 78 F HA 0.537 5.064 4.527 0.000 0.000 0.369 78 F C -0.196 175.486 175.800 -0.197 0.000 1.090 78 F CA -1.695 56.208 58.000 -0.163 0.000 1.129 78 F CB 1.064 39.980 39.000 -0.140 0.000 1.367 78 F HN 0.295 nan 8.300 nan 0.000 0.465 79 L N 6.336 127.662 121.223 0.173 0.000 2.433 79 L HA 0.223 4.563 4.340 0.000 0.000 0.284 79 L C 0.244 177.102 176.870 -0.021 0.000 1.120 79 L CA -0.013 54.835 54.840 0.014 0.000 0.879 79 L CB 0.109 42.154 42.059 -0.025 0.000 1.232 79 L HN 0.495 nan 8.230 nan 0.000 0.454 80 Q N 1.612 121.300 119.800 -0.187 0.000 2.260 80 Q HA 0.225 4.565 4.340 0.000 0.000 0.242 80 Q C -0.569 175.459 176.000 0.046 0.000 0.932 80 Q CA -0.710 54.933 55.803 -0.267 0.000 0.891 80 Q CB 1.732 30.210 28.738 -0.433 0.000 1.222 80 Q HN 0.308 nan 8.270 nan 0.000 0.453 81 D N 1.976 122.573 120.400 0.328 0.000 2.443 81 D HA 0.153 4.793 4.640 0.000 0.000 0.221 81 D C -1.761 174.587 176.300 0.079 0.000 1.097 81 D CA -2.283 51.819 54.000 0.169 0.000 0.865 81 D CB 1.120 42.017 40.800 0.161 0.000 1.034 81 D HN 0.248 nan 8.370 nan 0.000 0.511 82 P HA 0.007 nan 4.420 nan 0.000 0.241 82 P C 0.895 178.186 177.300 -0.014 0.000 1.191 82 P CA 0.301 63.396 63.100 -0.009 0.000 0.771 82 P CB 0.441 32.129 31.700 -0.021 0.000 0.929 83 L N -1.105 120.114 121.223 -0.006 0.000 2.667 83 L HA 0.240 4.580 4.340 0.000 0.000 0.232 83 L C 0.228 177.086 176.870 -0.021 0.000 1.138 83 L CA 0.283 55.116 54.840 -0.012 0.000 0.921 83 L CB 0.052 42.108 42.059 -0.004 0.000 1.180 83 L HN -0.158 nan 8.230 nan 0.000 0.487 84 T N 0.353 114.886 114.554 -0.035 0.000 2.916 84 T HA 0.633 4.983 4.350 0.000 0.000 0.298 84 T C -0.296 174.347 174.700 -0.094 0.000 1.031 84 T CA -0.489 61.577 62.100 -0.057 0.000 0.993 84 T CB 2.487 71.320 68.868 -0.058 0.000 1.045 84 T HN 0.072 nan 8.240 nan 0.000 0.454 85 A N 3.629 126.394 122.820 -0.092 0.000 2.309 85 A HA 0.723 5.043 4.320 0.000 0.000 0.298 85 A C 0.095 177.582 177.584 -0.161 0.000 1.165 85 A CA -0.627 51.342 52.037 -0.114 0.000 0.821 85 A CB 0.393 19.346 19.000 -0.079 0.000 1.102 85 A HN 0.778 nan 8.150 nan 0.000 0.500 86 K N 2.970 123.224 120.400 -0.243 0.000 2.426 86 K HA 0.525 4.846 4.320 0.000 0.000 0.251 86 K C -2.694 173.725 176.600 -0.302 0.000 0.941 86 K CA -1.635 54.439 56.287 -0.354 0.000 0.808 86 K CB 2.186 34.231 32.500 -0.757 0.000 1.265 86 K HN 0.313 nan 8.250 nan 0.000 0.432 87 P HA -0.144 nan 4.420 nan 0.000 0.223 87 P C 0.349 177.638 177.300 -0.018 0.000 1.151 87 P CA 1.296 64.361 63.100 -0.059 0.000 0.787 87 P CB -0.223 31.490 31.700 0.022 0.000 0.788 88 H N -2.121 116.954 119.070 0.008 0.000 2.567 88 H HA 0.288 4.844 4.556 0.000 0.000 0.294 88 H C 1.655 177.020 175.328 0.060 0.000 1.050 88 H CA -0.208 55.864 56.048 0.040 0.000 1.168 88 H CB -0.303 29.495 29.762 0.061 0.000 1.422 88 H HN 0.014 nan 8.280 nan 0.000 0.562 89 E N 2.575 122.713 120.200 -0.102 0.000 2.118 89 E HA -0.098 4.252 4.350 0.000 0.000 0.195 89 E C -0.332 176.285 176.600 0.029 0.000 0.992 89 E CA 1.150 57.519 56.400 -0.052 0.000 0.804 89 E CB -0.780 28.868 29.700 -0.087 0.000 0.741 89 E HN 0.501 nan 8.360 nan 0.000 0.458 90 P HA -0.110 nan 4.420 nan 0.000 0.217 90 P C 0.419 177.767 177.300 0.079 0.000 1.150 90 P CA 1.612 64.740 63.100 0.046 0.000 0.832 90 P CB -0.028 31.695 31.700 0.038 0.000 0.787 91 D N -0.044 120.428 120.400 0.120 0.000 2.123 91 D HA -0.124 4.517 4.640 0.000 0.000 0.196 91 D C 2.080 178.491 176.300 0.186 0.000 0.992 91 D CA 0.941 55.030 54.000 0.148 0.000 0.833 91 D CB -1.011 39.901 40.800 0.187 0.000 0.954 91 D HN 0.012 nan 8.370 nan 0.000 0.455 92 V N 0.717 120.767 119.914 0.227 0.000 2.295 92 V HA -0.230 3.890 4.120 0.000 0.000 0.246 92 V C 2.372 178.534 176.094 0.113 0.000 1.049 92 V CA 1.453 63.899 62.300 0.243 0.000 1.024 92 V CB -0.472 31.448 31.823 0.163 0.000 0.648 92 V HN 0.180 nan 8.190 nan 0.000 0.447 93 Q N -0.042 119.795 119.800 0.061 0.000 2.124 93 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 93 Q C 2.409 178.437 176.000 0.046 0.000 0.977 93 Q CA 1.891 57.711 55.803 0.028 0.000 0.850 93 Q CB -0.759 27.986 28.738 0.013 0.000 0.901 93 Q HN 0.657 nan 8.270 nan 0.000 0.429 94 A N 0.823 123.682 122.820 0.064 0.000 1.898 94 A HA -0.147 4.173 4.320 0.000 0.000 0.216 94 A C 2.129 179.759 177.584 0.076 0.000 1.181 94 A CA 1.294 53.368 52.037 0.062 0.000 0.620 94 A CB -0.631 18.407 19.000 0.063 0.000 0.819 94 A HN 0.335 nan 8.150 nan 0.000 0.442 95 L N -0.368 120.918 121.223 0.105 0.000 2.017 95 L HA -0.139 4.201 4.340 0.000 0.000 0.208 95 L C 2.450 179.382 176.870 0.104 0.000 1.073 95 L CA 2.203 57.114 54.840 0.117 0.000 0.745 95 L CB -0.547 41.620 42.059 0.179 0.000 0.894 95 L HN 0.443 nan 8.230 nan 0.000 0.432 96 M N -1.126 118.529 119.600 0.091 0.000 2.159 96 M HA -0.201 4.280 4.480 0.000 0.000 0.263 96 M C 2.477 178.798 176.300 0.036 0.000 1.063 96 M CA 1.672 57.002 55.300 0.050 0.000 1.110 96 M CB -0.481 32.121 32.600 0.003 0.000 1.374 96 M HN 0.275 nan 8.290 nan 0.000 0.411 97 R N 0.424 120.946 120.500 0.036 0.000 2.073 97 R HA -0.117 4.223 4.340 0.000 0.000 0.234 97 R C 1.940 178.267 176.300 0.044 0.000 1.134 97 R CA 1.449 57.565 56.100 0.027 0.000 0.952 97 R CB -0.201 30.114 30.300 0.024 0.000 0.850 97 R HN 0.206 nan 8.270 nan 0.000 0.433 98 V N 0.149 120.109 119.914 0.076 0.000 2.490 98 V HA -0.295 3.825 4.120 0.000 0.000 0.250 98 V C 2.456 178.649 176.094 0.165 0.000 1.061 98 V CA 1.492 63.875 62.300 0.138 0.000 1.064 98 V CB -0.421 31.487 31.823 0.141 0.000 0.670 98 V HN 0.532 nan 8.190 nan 0.000 0.461 99 C N 0.351 119.712 119.300 0.102 0.000 2.429 99 C HA -0.118 4.342 4.460 0.000 0.000 0.277 99 C C 2.705 177.730 174.990 0.058 0.000 1.262 99 C CA 0.999 60.068 59.018 0.085 0.000 1.733 99 C CB -1.316 26.456 27.740 0.053 0.000 2.010 99 C HN 0.633 nan 8.230 nan 0.000 0.483 100 N N 0.911 119.627 118.700 0.026 0.000 2.188 100 N HA -0.082 4.658 4.740 0.000 0.000 0.184 100 N C 1.723 177.213 175.510 -0.032 0.000 1.018 100 N CA 1.034 54.080 53.050 -0.008 0.000 0.858 100 N CB -0.576 37.900 38.487 -0.018 0.000 0.989 100 N HN 0.333 nan 8.380 nan 0.000 0.426 101 V N 1.186 121.070 119.914 -0.050 0.000 2.332 101 V HA -0.194 3.926 4.120 0.000 0.000 0.248 101 V C 1.441 177.347 176.094 -0.315 0.000 1.055 101 V CA 1.489 63.678 62.300 -0.185 0.000 1.038 101 V CB -0.524 31.155 31.823 -0.240 0.000 0.651 101 V HN 0.448 nan 8.190 nan 0.000 0.450 102 H N -0.431 118.642 119.070 0.006 0.000 2.517 102 H HA 0.274 4.830 4.556 0.000 0.000 0.282 102 H C 1.854 177.188 175.328 0.011 0.000 1.023 102 H CA 0.719 56.774 56.048 0.011 0.000 1.169 102 H CB 0.096 29.868 29.762 0.016 0.000 1.454 102 H HN 0.523 nan 8.280 nan 0.000 0.556 103 G N 1.501 110.331 108.800 0.051 0.000 2.225 103 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 103 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 103 G C 0.237 175.157 174.900 0.034 0.000 1.024 103 G CA 0.448 45.564 45.100 0.027 0.000 0.784 103 G HN 0.236 nan 8.290 nan 0.000 0.507 104 V N 2.709 122.654 119.914 0.051 0.000 2.408 104 V HA 0.366 4.486 4.120 0.000 0.000 0.267 104 V C -0.904 175.180 176.094 -0.018 0.000 1.047 104 V CA -1.355 60.969 62.300 0.039 0.000 0.937 104 V CB 1.266 33.127 31.823 0.062 0.000 0.999 104 V HN 0.313 nan 8.190 nan 0.000 0.472 105 P HA 0.161 nan 4.420 nan 0.000 0.268 105 P C -0.907 176.341 177.300 -0.085 0.000 1.204 105 P CA -0.191 62.816 63.100 -0.157 0.000 0.768 105 P CB 1.334 32.818 31.700 -0.360 0.000 0.842 106 L N 3.080 124.255 121.223 -0.079 0.000 2.381 106 L HA 0.729 5.069 4.340 0.000 0.000 0.274 106 L C -1.053 175.780 176.870 -0.062 0.000 0.988 106 L CA -0.791 54.024 54.840 -0.041 0.000 0.824 106 L CB 1.869 43.921 42.059 -0.011 0.000 1.263 106 L HN 0.459 nan 8.230 nan 0.000 0.410 107 A N 2.349 125.137 122.820 -0.054 0.000 2.288 107 A HA 0.583 4.903 4.320 0.000 0.000 0.320 107 A C 0.635 178.178 177.584 -0.069 0.000 1.217 107 A CA 0.198 52.189 52.037 -0.077 0.000 0.840 107 A CB 0.760 19.701 19.000 -0.098 0.000 1.179 107 A HN 0.907 nan 8.150 nan 0.000 0.504 108 T N -1.088 113.411 114.554 -0.091 0.000 3.040 108 T HA 0.221 4.571 4.350 0.000 0.000 0.250 108 T C 0.290 174.920 174.700 -0.116 0.000 1.058 108 T CA 0.417 62.444 62.100 -0.123 0.000 0.988 108 T CB -0.660 68.114 68.868 -0.156 0.000 0.993 108 T HN 0.822 nan 8.240 nan 0.000 0.519 109 N N -0.603 118.037 118.700 -0.100 0.000 2.853 109 N HA 0.438 5.178 4.740 0.000 0.000 0.258 109 N C 0.260 175.709 175.510 -0.102 0.000 1.444 109 N CA -1.046 51.952 53.050 -0.087 0.000 0.837 109 N CB 0.734 39.184 38.487 -0.062 0.000 1.489 109 N HN -0.113 nan 8.380 nan 0.000 0.529 110 L N 0.311 121.487 121.223 -0.079 0.000 2.013 110 L HA -0.048 4.292 4.340 0.000 0.000 0.212 110 L C 1.580 178.437 176.870 -0.021 0.000 1.073 110 L CA 1.725 56.523 54.840 -0.070 0.000 0.753 110 L CB -0.599 41.460 42.059 0.001 0.000 0.890 110 L HN 0.609 nan 8.230 nan 0.000 0.432 111 V N -0.210 119.702 119.914 -0.003 0.000 2.343 111 V HA -0.297 3.823 4.120 0.000 0.000 0.247 111 V C 2.750 178.845 176.094 0.002 0.000 1.051 111 V CA 1.634 63.945 62.300 0.018 0.000 1.036 111 V CB -1.408 30.422 31.823 0.010 0.000 0.654 111 V HN 0.603 nan 8.190 nan 0.000 0.451 112 A N -0.079 122.721 122.820 -0.033 0.000 1.972 112 A HA -0.068 4.252 4.320 0.000 0.000 0.219 112 A C 2.402 179.955 177.584 -0.053 0.000 1.169 112 A CA 1.933 53.941 52.037 -0.048 0.000 0.635 112 A CB -0.653 18.306 19.000 -0.069 0.000 0.810 112 A HN 0.568 nan 8.150 nan 0.000 0.446 113 A N -0.464 122.299 122.820 -0.096 0.000 1.930 113 A HA -0.110 4.210 4.320 0.000 0.000 0.217 113 A C 1.946 179.566 177.584 0.061 0.000 1.175 113 A CA 1.560 53.502 52.037 -0.158 0.000 0.627 113 A CB -0.360 18.303 19.000 -0.561 0.000 0.815 113 A HN 0.434 nan 8.150 nan 0.000 0.443 114 E N 0.068 120.350 120.200 0.136 0.000 2.077 114 E HA -0.137 4.213 4.350 0.000 0.000 0.193 114 E C 2.339 178.998 176.600 0.099 0.000 0.989 114 E CA 1.268 57.785 56.400 0.195 0.000 0.800 114 E CB -0.571 29.243 29.700 0.191 0.000 0.746 114 E HN 0.570 nan 8.360 nan 0.000 0.452 115 A N 1.029 123.889 122.820 0.066 0.000 1.930 115 A HA -0.140 4.180 4.320 0.000 0.000 0.217 115 A C 2.217 179.851 177.584 0.082 0.000 1.175 115 A CA 1.057 53.128 52.037 0.057 0.000 0.627 115 A CB -0.477 18.534 19.000 0.018 0.000 0.815 115 A HN 0.216 nan 8.150 nan 0.000 0.443 116 L N -0.752 120.507 121.223 0.060 0.000 2.056 116 L HA -0.031 4.309 4.340 0.000 0.000 0.207 116 L C 2.143 179.123 176.870 0.182 0.000 1.078 116 L CA 1.691 56.593 54.840 0.105 0.000 0.749 116 L CB -0.539 41.536 42.059 0.027 0.000 0.901 116 L HN 0.362 nan 8.230 nan 0.000 0.433 117 I N -0.315 120.315 120.570 0.099 0.000 2.361 117 I HA -0.176 3.994 4.170 0.000 0.000 0.251 117 I C 2.346 178.458 176.117 -0.008 0.000 1.133 117 I CA 1.441 62.740 61.300 -0.000 0.000 1.413 117 I CB -0.626 37.262 38.000 -0.187 0.000 1.073 117 I HN 0.261 nan 8.210 nan 0.000 0.424 118 A N -0.580 122.267 122.820 0.044 0.000 1.898 118 A HA -0.248 4.072 4.320 0.000 0.000 0.216 118 A C 2.231 179.884 177.584 0.115 0.000 1.181 118 A CA 1.550 53.626 52.037 0.066 0.000 0.620 118 A CB -1.530 17.520 19.000 0.084 0.000 0.819 118 A HN 0.706 nan 8.150 nan 0.000 0.442 119 W N 0.729 122.016 121.300 -0.021 0.000 2.358 119 W HA -0.146 4.514 4.660 0.000 0.000 0.303 119 W C 1.671 178.182 176.519 -0.013 0.000 1.208 119 W CA 1.856 59.193 57.345 -0.012 0.000 1.274 119 W CB -0.221 29.231 29.460 -0.014 0.000 1.138 119 W HN 0.286 nan 8.180 nan 0.000 0.515 120 I N 0.356 120.931 120.570 0.008 0.000 2.252 120 I HA -0.287 3.883 4.170 0.000 0.000 0.245 120 I C 2.742 178.760 176.117 -0.165 0.000 1.102 120 I CA 1.698 62.856 61.300 -0.237 0.000 1.385 120 I CB -0.717 37.168 38.000 -0.192 0.000 1.064 120 I HN -0.026 nan 8.210 nan 0.000 0.414 121 R N 1.781 122.239 120.500 -0.069 0.000 2.080 121 R HA -0.261 4.080 4.340 0.000 0.000 0.236 121 R C 2.315 178.596 176.300 -0.032 0.000 1.137 121 R CA 2.129 58.227 56.100 -0.004 0.000 0.943 121 R CB -0.237 30.069 30.300 0.010 0.000 0.846 121 R HN 0.187 nan 8.270 nan 0.000 0.431 122 K N -0.048 120.309 120.400 -0.070 0.000 2.360 122 K HA -0.050 4.270 4.320 0.000 0.000 0.201 122 K C 0.561 177.082 176.600 -0.131 0.000 1.046 122 K CA 1.271 57.509 56.287 -0.081 0.000 0.940 122 K CB -0.083 32.381 32.500 -0.059 0.000 0.748 122 K HN 0.298 nan 8.250 nan 0.000 0.465 123 G N 0.000 108.681 108.800 -0.198 0.000 5.446 123 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 123 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 123 G CA 0.000 44.977 45.100 -0.205 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925