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 1oog_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTMEQFLTSL DMIRSGcAPK FKLKTEDLDR LRVGDFNFPP SQDLMcYTKc DATA SEQUENCE VSLMAGTVNK KGEFNAPKAL AQLPHLVPPE MMEMSRKSVE AcRDTHKQFK DATA SEQUENCE EScERVYQTA KcFSENADGQ FMWP 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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 T N -0.090 114.478 114.554 0.024 0.000 2.788 2 T HA 0.360 4.710 4.350 0.000 0.000 0.287 2 T C 0.790 175.528 174.700 0.063 0.000 1.007 2 T CA -0.327 61.789 62.100 0.026 0.000 1.005 2 T CB 0.956 69.838 68.868 0.023 0.000 1.012 2 T HN 0.834 nan 8.240 nan 0.000 0.530 3 M N 0.249 119.880 119.600 0.051 0.000 2.108 3 M HA -0.025 4.455 4.480 0.000 0.000 0.261 3 M C 2.211 178.589 176.300 0.131 0.000 1.066 3 M CA 1.664 57.020 55.300 0.093 0.000 1.107 3 M CB -1.276 31.355 32.600 0.052 0.000 1.356 3 M HN 0.934 nan 8.290 nan 0.000 0.406 4 E N -0.825 119.421 120.200 0.075 0.000 2.051 4 E HA -0.252 4.098 4.350 0.000 0.000 0.192 4 E C 2.003 178.634 176.600 0.051 0.000 0.991 4 E CA 1.598 58.031 56.400 0.054 0.000 0.799 4 E CB -0.079 29.640 29.700 0.031 0.000 0.748 4 E HN 0.680 nan 8.360 nan 0.000 0.449 5 Q N -0.536 119.300 119.800 0.059 0.000 2.084 5 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 5 Q C 2.007 178.043 176.000 0.060 0.000 0.978 5 Q CA 1.447 57.278 55.803 0.047 0.000 0.844 5 Q CB -0.239 28.527 28.738 0.048 0.000 0.898 5 Q HN 0.318 nan 8.270 nan 0.000 0.426 6 F N 1.332 121.268 119.950 -0.024 0.000 2.069 6 F HA -0.221 4.306 4.527 0.000 0.000 0.298 6 F C 1.734 177.513 175.800 -0.034 0.000 1.113 6 F CA 1.390 59.371 58.000 -0.032 0.000 1.214 6 F CB -0.271 38.709 39.000 -0.034 0.000 0.978 6 F HN -0.042 nan 8.300 nan 0.000 0.474 7 L N -0.529 120.640 121.223 -0.091 0.000 2.042 7 L HA -0.259 4.081 4.340 0.000 0.000 0.210 7 L C 2.358 179.108 176.870 -0.199 0.000 1.076 7 L CA 1.925 56.658 54.840 -0.177 0.000 0.749 7 L CB -1.243 40.815 42.059 -0.002 0.000 0.893 7 L HN 0.162 nan 8.230 nan 0.000 0.432 8 T N -1.015 113.466 114.554 -0.122 0.000 2.904 8 T HA -0.130 4.220 4.350 0.000 0.000 0.267 8 T C 2.119 176.738 174.700 -0.135 0.000 1.059 8 T CA 1.355 63.396 62.100 -0.099 0.000 1.137 8 T CB -0.136 68.702 68.868 -0.050 0.000 0.879 8 T HN 0.560 nan 8.240 nan 0.000 0.467 9 S N 1.908 117.500 115.700 -0.180 0.000 2.399 9 S HA -0.040 4.430 4.470 0.000 0.000 0.231 9 S C 2.055 176.512 174.600 -0.238 0.000 1.022 9 S CA 0.764 58.855 58.200 -0.181 0.000 0.983 9 S CB -0.844 62.258 63.200 -0.163 0.000 0.803 9 S HN 0.472 nan 8.310 nan 0.000 0.480 10 L N 1.408 122.420 121.223 -0.352 0.000 2.042 10 L HA -0.137 4.203 4.340 0.000 0.000 0.210 10 L C 2.441 179.215 176.870 -0.160 0.000 1.076 10 L CA 1.728 56.380 54.840 -0.315 0.000 0.749 10 L CB -0.793 41.053 42.059 -0.355 0.000 0.893 10 L HN 0.278 nan 8.230 nan 0.000 0.432 11 D N -0.351 119.978 120.400 -0.118 0.000 2.144 11 D HA -0.138 4.503 4.640 0.000 0.000 0.200 11 D C 2.361 178.638 176.300 -0.038 0.000 0.978 11 D CA 1.203 55.169 54.000 -0.056 0.000 0.833 11 D CB -0.047 40.725 40.800 -0.046 0.000 0.961 11 D HN 0.339 nan 8.370 nan 0.000 0.470 12 M N -0.056 119.510 119.600 -0.057 0.000 2.175 12 M HA -0.054 4.426 4.480 0.000 0.000 0.264 12 M C 2.243 178.525 176.300 -0.030 0.000 1.063 12 M CA 0.911 56.189 55.300 -0.036 0.000 1.119 12 M CB -0.085 32.490 32.600 -0.041 0.000 1.377 12 M HN -0.026 nan 8.290 nan 0.000 0.415 13 I N -0.293 120.241 120.570 -0.060 0.000 2.202 13 I HA -0.294 3.876 4.170 0.000 0.000 0.242 13 I C 2.696 178.811 176.117 -0.003 0.000 1.091 13 I CA 1.246 62.509 61.300 -0.062 0.000 1.368 13 I CB -0.479 37.438 38.000 -0.137 0.000 1.058 13 I HN 0.280 nan 8.210 nan 0.000 0.410 14 R N 1.089 121.609 120.500 0.034 0.000 2.103 14 R HA -0.230 4.110 4.340 0.000 0.000 0.242 14 R C 2.464 178.863 176.300 0.164 0.000 1.142 14 R CA 2.167 58.371 56.100 0.174 0.000 0.960 14 R CB -0.308 30.088 30.300 0.161 0.000 0.858 14 R HN 0.489 nan 8.270 nan 0.000 0.439 15 S N -1.161 114.588 115.700 0.082 0.000 2.442 15 S HA -0.049 4.421 4.470 0.000 0.000 0.236 15 S C 1.835 176.479 174.600 0.074 0.000 1.007 15 S CA 0.991 59.231 58.200 0.067 0.000 0.965 15 S CB -0.102 63.117 63.200 0.031 0.000 0.773 15 S HN 0.520 nan 8.310 nan 0.000 0.504 16 G N -1.040 107.803 108.800 0.072 0.000 2.939 16 G HA2 0.146 4.106 3.960 0.000 0.000 0.210 16 G HA3 0.146 4.106 3.960 0.000 0.000 0.210 16 G C 1.025 175.986 174.900 0.102 0.000 1.160 16 G CA 0.617 45.755 45.100 0.062 0.000 0.770 16 G HN 0.610 nan 8.290 nan 0.000 0.543 17 c N -0.902 117.808 118.600 0.184 0.000 2.683 17 c HA 0.491 5.061 4.570 0.000 0.000 0.491 17 c C 3.170 177.564 174.090 0.508 0.000 1.342 17 c CA 0.560 57.078 56.329 0.315 0.000 2.476 17 c CB -0.092 42.555 42.510 0.228 0.000 3.150 17 c HN 0.460 nan 8.230 nan 0.000 0.551 18 A N 2.252 125.369 122.820 0.496 0.000 1.948 18 A HA -0.127 4.193 4.320 0.000 0.000 0.220 18 A C -0.228 177.495 177.584 0.232 0.000 1.177 18 A CA 2.129 54.385 52.037 0.365 0.000 0.636 18 A CB -1.878 17.216 19.000 0.155 0.000 0.815 18 A HN 0.507 nan 8.150 nan 0.000 0.449 19 P HA -0.101 nan 4.420 nan 0.000 0.225 19 P C 0.885 178.158 177.300 -0.044 0.000 1.148 19 P CA 1.090 64.215 63.100 0.041 0.000 0.779 19 P CB -0.033 31.681 31.700 0.023 0.000 0.780 20 K N -1.856 118.461 120.400 -0.138 0.000 2.432 20 K HA 0.063 4.383 4.320 0.000 0.000 0.196 20 K C 0.252 176.384 176.600 -0.780 0.000 1.038 20 K CA 0.584 56.560 56.287 -0.518 0.000 0.986 20 K CB -0.060 31.967 32.500 -0.789 0.000 0.782 20 K HN 0.229 nan 8.250 nan 0.000 0.485 21 F N 0.184 120.175 119.950 0.068 0.000 2.631 21 F HA 0.338 4.865 4.527 0.000 0.000 0.328 21 F C -0.139 175.673 175.800 0.019 0.000 1.067 21 F CA -1.299 56.733 58.000 0.053 0.000 0.969 21 F CB 1.216 40.267 39.000 0.086 0.000 1.332 21 F HN -0.429 nan 8.300 nan 0.000 0.490 22 K N 2.396 122.930 120.400 0.223 0.000 2.292 22 K HA 0.659 4.979 4.320 0.000 0.000 0.270 22 K C -1.774 174.876 176.600 0.082 0.000 1.062 22 K CA -0.133 56.218 56.287 0.108 0.000 0.916 22 K CB 0.328 32.871 32.500 0.072 0.000 1.166 22 K HN 0.586 nan 8.250 nan 0.000 0.458 23 L N 3.529 124.775 121.223 0.038 0.000 2.370 23 L HA 0.498 4.838 4.340 0.000 0.000 0.266 23 L C -0.533 176.313 176.870 -0.039 0.000 1.002 23 L CA -1.161 53.665 54.840 -0.024 0.000 0.818 23 L CB 2.232 44.231 42.059 -0.098 0.000 1.325 23 L HN 0.440 nan 8.230 nan 0.000 0.418 24 K N 0.462 120.831 120.400 -0.051 0.000 2.201 24 K HA 0.301 4.621 4.320 0.000 0.000 0.278 24 K C 0.525 177.079 176.600 -0.075 0.000 1.027 24 K CA -0.483 55.771 56.287 -0.055 0.000 0.909 24 K CB 1.821 34.288 32.500 -0.056 0.000 1.062 24 K HN 0.543 nan 8.250 nan 0.000 0.465 25 T N 1.390 115.904 114.554 -0.067 0.000 2.720 25 T HA -0.204 4.146 4.350 0.000 0.000 0.268 25 T C 1.605 176.255 174.700 -0.084 0.000 1.037 25 T CA 1.468 63.527 62.100 -0.068 0.000 1.144 25 T CB -0.057 68.781 68.868 -0.051 0.000 0.864 25 T HN 0.705 nan 8.240 nan 0.000 0.444 26 E N 0.596 120.735 120.200 -0.101 0.000 2.118 26 E HA -0.212 4.138 4.350 0.000 0.000 0.195 26 E C 1.527 178.001 176.600 -0.209 0.000 0.992 26 E CA 1.337 57.651 56.400 -0.143 0.000 0.804 26 E CB -0.010 29.595 29.700 -0.158 0.000 0.741 26 E HN 0.376 nan 8.360 nan 0.000 0.458 27 D N 0.298 120.581 120.400 -0.194 0.000 2.123 27 D HA -0.106 4.535 4.640 0.000 0.000 0.200 27 D C 2.089 178.362 176.300 -0.046 0.000 0.976 27 D CA 0.714 54.605 54.000 -0.182 0.000 0.831 27 D CB -0.186 40.624 40.800 0.017 0.000 0.974 27 D HN 0.246 nan 8.370 nan 0.000 0.469 28 L N 0.825 122.007 121.223 -0.068 0.000 2.046 28 L HA -0.170 4.171 4.340 0.000 0.000 0.208 28 L C 1.915 178.786 176.870 0.001 0.000 1.077 28 L CA 1.015 55.828 54.840 -0.044 0.000 0.747 28 L CB -0.357 41.643 42.059 -0.098 0.000 0.896 28 L HN -0.067 nan 8.230 nan 0.000 0.432 29 D N 0.137 120.517 120.400 -0.033 0.000 2.123 29 D HA -0.166 4.475 4.640 0.000 0.000 0.196 29 D C 2.358 178.660 176.300 0.004 0.000 0.992 29 D CA 1.223 55.214 54.000 -0.016 0.000 0.833 29 D CB -0.127 40.647 40.800 -0.043 0.000 0.954 29 D HN 0.269 nan 8.370 nan 0.000 0.455 30 R N 0.126 120.603 120.500 -0.038 0.000 2.066 30 R HA 0.003 4.344 4.340 0.000 0.000 0.232 30 R C 2.593 178.947 176.300 0.091 0.000 1.131 30 R CA 0.614 56.718 56.100 0.005 0.000 0.955 30 R CB -0.386 29.845 30.300 -0.116 0.000 0.851 30 R HN 0.224 nan 8.270 nan 0.000 0.432 31 L N 0.342 121.595 121.223 0.049 0.000 2.083 31 L HA -0.157 4.183 4.340 0.000 0.000 0.209 31 L C 2.611 179.620 176.870 0.231 0.000 1.083 31 L CA 1.071 55.885 54.840 -0.044 0.000 0.752 31 L CB -0.427 41.532 42.059 -0.166 0.000 0.899 31 L HN 0.098 nan 8.230 nan 0.000 0.433 32 R N 1.106 121.721 120.500 0.190 0.000 2.127 32 R HA -0.137 4.203 4.340 0.000 0.000 0.238 32 R C 1.682 178.084 176.300 0.169 0.000 1.134 32 R CA 1.807 58.012 56.100 0.176 0.000 0.975 32 R CB -0.601 29.758 30.300 0.098 0.000 0.865 32 R HN 0.396 nan 8.270 nan 0.000 0.447 33 V N -3.002 117.017 119.914 0.174 0.000 3.444 33 V HA 0.453 4.574 4.120 0.000 0.000 0.308 33 V C 0.945 177.205 176.094 0.277 0.000 1.371 33 V CA 0.284 62.692 62.300 0.181 0.000 1.141 33 V CB -0.195 31.705 31.823 0.127 0.000 1.037 33 V HN 0.376 nan 8.190 nan 0.000 0.433 34 G N 0.825 109.871 108.800 0.410 0.000 2.147 34 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 34 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 34 G C -0.074 175.161 174.900 0.559 0.000 1.005 34 G CA 0.428 45.920 45.100 0.654 0.000 0.713 34 G HN 0.754 nan 8.290 nan 0.000 0.515 35 D N -0.292 120.348 120.400 0.401 0.000 2.456 35 D HA 0.503 5.143 4.640 0.000 0.000 0.219 35 D C 0.553 177.080 176.300 0.379 0.000 1.126 35 D CA -0.955 53.248 54.000 0.338 0.000 0.890 35 D CB -0.282 40.652 40.800 0.224 0.000 1.025 35 D HN 0.032 nan 8.370 nan 0.000 0.511 36 F N 1.606 121.636 119.950 0.133 0.000 2.645 36 F HA 0.212 4.739 4.527 0.000 0.000 0.300 36 F C 1.087 176.861 175.800 -0.043 0.000 1.115 36 F CA -0.473 57.515 58.000 -0.020 0.000 1.355 36 F CB -0.039 38.842 39.000 -0.199 0.000 1.026 36 F HN 0.237 nan 8.300 nan 0.000 0.536 37 N N 2.121 120.989 118.700 0.280 0.000 3.243 37 N HA 0.127 4.867 4.740 0.000 0.000 0.310 37 N C -0.809 174.889 175.510 0.313 0.000 1.313 37 N CA 0.329 53.509 53.050 0.217 0.000 1.204 37 N CB -0.352 38.243 38.487 0.180 0.000 1.483 37 N HN 0.278 nan 8.380 nan 0.000 0.553 38 F N -2.139 117.850 119.950 0.064 0.000 2.703 38 F HA 0.534 5.061 4.527 0.000 0.000 0.308 38 F C -3.105 172.701 175.800 0.011 0.000 1.126 38 F CA -2.470 55.544 58.000 0.023 0.000 0.959 38 F CB 0.522 39.520 39.000 -0.004 0.000 1.297 38 F HN -0.198 nan 8.300 nan 0.000 0.441 39 P HA 0.290 nan 4.420 nan 0.000 0.271 39 P C -2.613 174.580 177.300 -0.177 0.000 1.233 39 P CA -0.717 62.325 63.100 -0.096 0.000 0.764 39 P CB 0.372 32.065 31.700 -0.012 0.000 0.825 40 P HA 0.142 nan 4.420 nan 0.000 0.286 40 P C -0.318 176.814 177.300 -0.281 0.000 1.261 40 P CA -0.429 62.407 63.100 -0.440 0.000 0.821 40 P CB 1.018 32.165 31.700 -0.921 0.000 1.013 41 S N 0.766 116.359 115.700 -0.178 0.000 2.614 41 S HA 0.035 4.505 4.470 0.000 0.000 0.265 41 S C 1.400 175.898 174.600 -0.170 0.000 1.303 41 S CA -0.350 57.773 58.200 -0.128 0.000 1.000 41 S CB 0.765 63.928 63.200 -0.062 0.000 0.935 41 S HN 0.623 nan 8.310 nan 0.000 0.551 42 Q N 0.445 120.179 119.800 -0.110 0.000 2.096 42 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 42 Q C 1.105 177.050 176.000 -0.093 0.000 0.982 42 Q CA 2.240 57.985 55.803 -0.096 0.000 0.850 42 Q CB -0.430 28.287 28.738 -0.034 0.000 0.901 42 Q HN 0.893 nan 8.270 nan 0.000 0.422 43 D N 0.087 120.458 120.400 -0.049 0.000 2.117 43 D HA -0.177 4.463 4.640 0.000 0.000 0.197 43 D C 1.723 177.875 176.300 -0.247 0.000 0.987 43 D CA 1.042 55.015 54.000 -0.046 0.000 0.829 43 D CB -0.063 40.788 40.800 0.085 0.000 0.961 43 D HN 0.180 nan 8.370 nan 0.000 0.460 44 L N 0.108 121.228 121.223 -0.171 0.000 2.083 44 L HA -0.104 4.236 4.340 0.000 0.000 0.209 44 L C 1.957 178.745 176.870 -0.137 0.000 1.083 44 L CA 1.526 56.276 54.840 -0.150 0.000 0.752 44 L CB -0.303 41.678 42.059 -0.131 0.000 0.899 44 L HN 0.123 nan 8.230 nan 0.000 0.433 45 M N -2.221 117.242 119.600 -0.228 0.000 2.117 45 M HA -0.259 4.221 4.480 0.000 0.000 0.262 45 M C 2.375 178.607 176.300 -0.114 0.000 1.065 45 M CA 1.756 56.956 55.300 -0.166 0.000 1.114 45 M CB -0.786 31.664 32.600 -0.249 0.000 1.361 45 M HN 0.352 nan 8.290 nan 0.000 0.408 46 c N -0.635 117.837 118.600 -0.213 0.000 2.422 46 c HA -0.175 4.395 4.570 0.000 0.000 0.279 46 c C 2.667 176.460 174.090 -0.494 0.000 1.305 46 c CA 0.436 56.618 56.329 -0.244 0.000 1.757 46 c CB -1.277 41.191 42.510 -0.070 0.000 1.962 46 c HN 0.552 nan 8.230 nan 0.000 0.499 47 Y N 2.841 122.573 120.300 -0.945 0.000 2.165 47 Y HA -0.244 4.306 4.550 0.000 0.000 0.286 47 Y C 2.730 178.616 175.900 -0.023 0.000 1.155 47 Y CA 2.368 60.111 58.100 -0.596 0.000 1.164 47 Y CB -0.733 37.468 38.460 -0.430 0.000 0.978 47 Y HN 0.441 nan 8.280 nan 0.000 0.513 48 T N -1.574 112.979 114.554 -0.002 0.000 2.833 48 T HA -0.232 4.118 4.350 0.000 0.000 0.269 48 T C 1.957 176.747 174.700 0.150 0.000 1.054 48 T CA 1.654 63.840 62.100 0.143 0.000 1.135 48 T CB -0.504 68.384 68.868 0.033 0.000 0.869 48 T HN 0.462 nan 8.240 nan 0.000 0.466 49 K N 0.077 120.509 120.400 0.054 0.000 2.057 49 K HA -0.090 4.230 4.320 0.000 0.000 0.206 49 K C 2.683 179.333 176.600 0.084 0.000 1.050 49 K CA 1.316 57.651 56.287 0.080 0.000 0.935 49 K CB -0.799 31.742 32.500 0.067 0.000 0.715 49 K HN 0.451 nan 8.250 nan 0.000 0.439 50 c N 0.666 119.311 118.600 0.074 0.000 2.413 50 c HA -0.096 4.474 4.570 0.000 0.000 0.276 50 c C 2.517 176.614 174.090 0.012 0.000 1.236 50 c CA 1.036 57.425 56.329 0.100 0.000 1.735 50 c CB -0.776 41.880 42.510 0.242 0.000 2.031 50 c HN 0.412 nan 8.230 nan 0.000 0.474 51 V N 0.775 120.640 119.914 -0.082 0.000 2.343 51 V HA -0.172 3.948 4.120 0.000 0.000 0.247 51 V C 2.689 178.768 176.094 -0.025 0.000 1.051 51 V CA 2.579 64.804 62.300 -0.124 0.000 1.036 51 V CB -0.776 30.900 31.823 -0.245 0.000 0.654 51 V HN 0.643 nan 8.190 nan 0.000 0.451 52 S N -0.254 115.510 115.700 0.106 0.000 2.406 52 S HA -0.024 4.446 4.470 0.000 0.000 0.228 52 S C 1.877 176.533 174.600 0.092 0.000 1.020 52 S CA 1.129 59.419 58.200 0.150 0.000 0.965 52 S CB -0.264 63.084 63.200 0.246 0.000 0.798 52 S HN 0.449 nan 8.310 nan 0.000 0.488 53 L N 0.963 122.228 121.223 0.070 0.000 2.083 53 L HA -0.063 4.277 4.340 0.000 0.000 0.209 53 L C 2.550 179.436 176.870 0.026 0.000 1.083 53 L CA 1.151 56.020 54.840 0.048 0.000 0.752 53 L CB -0.399 41.691 42.059 0.051 0.000 0.899 53 L HN 0.372 nan 8.230 nan 0.000 0.433 54 M N -0.442 119.167 119.600 0.015 0.000 2.159 54 M HA -0.182 4.298 4.480 0.000 0.000 0.263 54 M C 2.179 178.476 176.300 -0.006 0.000 1.063 54 M CA 1.920 57.219 55.300 -0.003 0.000 1.110 54 M CB -0.055 32.533 32.600 -0.020 0.000 1.374 54 M HN 0.258 nan 8.290 nan 0.000 0.411 55 A N -0.348 122.474 122.820 0.003 0.000 2.067 55 A HA 0.215 4.535 4.320 0.000 0.000 0.217 55 A C 1.662 179.259 177.584 0.022 0.000 1.156 55 A CA 1.036 53.084 52.037 0.017 0.000 0.683 55 A CB -0.945 18.081 19.000 0.043 0.000 0.808 55 A HN 0.805 nan 8.150 nan 0.000 0.455 56 G N -1.152 107.659 108.800 0.019 0.000 2.147 56 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 56 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 56 G C 0.812 175.711 174.900 -0.002 0.000 1.005 56 G CA 1.433 46.533 45.100 0.000 0.000 0.713 56 G HN 1.290 nan 8.290 nan 0.000 0.515 57 T N -3.095 111.485 114.554 0.043 0.000 3.081 57 T HA 0.491 4.841 4.350 0.000 0.000 0.250 57 T C 0.932 175.627 174.700 -0.009 0.000 1.100 57 T CA 1.036 63.151 62.100 0.025 0.000 1.038 57 T CB 0.516 69.524 68.868 0.232 0.000 0.962 57 T HN 1.762 nan 8.240 nan 0.000 0.516 58 V N -0.071 119.868 119.914 0.041 0.000 3.078 58 V HA 0.802 4.922 4.120 0.000 0.000 0.311 58 V C -1.155 174.942 176.094 0.005 0.000 1.138 58 V CA -1.528 60.791 62.300 0.031 0.000 1.007 58 V CB 1.905 33.788 31.823 0.100 0.000 1.045 58 V HN 0.391 nan 8.190 nan 0.000 0.432 59 N N 1.198 119.891 118.700 -0.011 0.000 2.538 59 N HA 0.393 5.134 4.740 0.000 0.000 0.292 59 N C 0.343 175.864 175.510 0.019 0.000 1.262 59 N CA -0.618 52.431 53.050 -0.001 0.000 0.976 59 N CB 0.486 38.966 38.487 -0.012 0.000 1.161 59 N HN 0.720 nan 8.380 nan 0.000 0.598 60 K N -1.087 119.327 120.400 0.022 0.000 2.442 60 K HA 0.020 4.340 4.320 0.000 0.000 0.198 60 K C 0.446 177.070 176.600 0.039 0.000 1.042 60 K CA 0.796 57.104 56.287 0.034 0.000 0.958 60 K CB 0.035 32.554 32.500 0.032 0.000 0.766 60 K HN 0.313 nan 8.250 nan 0.000 0.474 61 K N -0.486 119.934 120.400 0.033 0.000 2.444 61 K HA 0.068 4.388 4.320 0.000 0.000 0.193 61 K C 0.761 177.391 176.600 0.049 0.000 1.024 61 K CA 0.468 56.781 56.287 0.043 0.000 1.077 61 K CB 0.420 32.944 32.500 0.041 0.000 0.833 61 K HN 0.276 nan 8.250 nan 0.000 0.517 62 G N 0.956 109.779 108.800 0.039 0.000 2.148 62 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 62 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 62 G C -0.563 174.343 174.900 0.009 0.000 0.981 62 G CA -0.001 45.126 45.100 0.043 0.000 0.670 62 G HN 0.396 nan 8.290 nan 0.000 0.528 63 E N -0.270 119.899 120.200 -0.053 0.000 2.290 63 E HA 0.438 4.788 4.350 0.000 0.000 0.277 63 E C -0.162 176.268 176.600 -0.284 0.000 1.035 63 E CA -0.794 55.441 56.400 -0.274 0.000 0.873 63 E CB 0.823 30.423 29.700 -0.167 0.000 1.029 63 E HN 0.244 nan 8.360 nan 0.000 0.419 64 F N 3.895 123.448 119.950 -0.662 0.000 2.427 64 F HA 0.145 4.672 4.527 0.000 0.000 0.352 64 F C 0.170 175.863 175.800 -0.178 0.000 1.100 64 F CA -0.614 57.228 58.000 -0.265 0.000 1.191 64 F CB 0.586 39.526 39.000 -0.099 0.000 1.128 64 F HN 0.277 nan 8.300 nan 0.000 0.533 65 N N 5.072 123.363 118.700 -0.681 0.000 2.621 65 N HA 0.313 5.053 4.740 0.000 0.000 0.237 65 N C 0.387 175.498 175.510 -0.666 0.000 0.997 65 N CA 0.255 53.021 53.050 -0.474 0.000 0.918 65 N CB 1.252 39.571 38.487 -0.281 0.000 1.122 65 N HN 0.793 nan 8.380 nan 0.000 0.510 66 A N 5.424 127.967 122.820 -0.462 0.000 1.877 66 A HA 0.013 4.333 4.320 0.000 0.000 0.216 66 A C -0.571 176.939 177.584 -0.124 0.000 1.186 66 A CA 1.228 53.124 52.037 -0.235 0.000 0.620 66 A CB -1.118 17.932 19.000 0.084 0.000 0.822 66 A HN 0.517 nan 8.150 nan 0.000 0.443 67 P HA -0.179 nan 4.420 nan 0.000 0.215 67 P C 1.556 178.816 177.300 -0.068 0.000 1.153 67 P CA 1.759 64.829 63.100 -0.050 0.000 0.853 67 P CB -0.018 31.660 31.700 -0.036 0.000 0.788 68 K N -0.447 119.886 120.400 -0.111 0.000 2.097 68 K HA -0.072 4.248 4.320 0.000 0.000 0.205 68 K C 2.008 178.557 176.600 -0.086 0.000 1.050 68 K CA 1.249 57.479 56.287 -0.096 0.000 0.938 68 K CB -0.567 31.865 32.500 -0.113 0.000 0.718 68 K HN -0.059 nan 8.250 nan 0.000 0.442 69 A N 1.309 124.042 122.820 -0.146 0.000 1.902 69 A HA -0.145 4.176 4.320 0.000 0.000 0.217 69 A C 2.077 179.670 177.584 0.016 0.000 1.181 69 A CA 1.313 53.318 52.037 -0.053 0.000 0.623 69 A CB -0.632 18.333 19.000 -0.059 0.000 0.818 69 A HN 0.309 nan 8.150 nan 0.000 0.443 70 L N -0.899 120.326 121.223 0.004 0.000 2.046 70 L HA -0.193 4.147 4.340 0.000 0.000 0.208 70 L C 3.049 179.933 176.870 0.023 0.000 1.077 70 L CA 1.070 55.922 54.840 0.020 0.000 0.747 70 L CB -0.492 41.575 42.059 0.015 0.000 0.896 70 L HN 0.443 nan 8.230 nan 0.000 0.432 71 A N -1.112 121.717 122.820 0.015 0.000 2.015 71 A HA -0.165 4.155 4.320 0.000 0.000 0.219 71 A C 2.181 179.810 177.584 0.075 0.000 1.163 71 A CA 1.092 53.148 52.037 0.033 0.000 0.646 71 A CB -0.201 18.806 19.000 0.011 0.000 0.806 71 A HN 0.361 nan 8.150 nan 0.000 0.448 72 Q N -0.481 119.357 119.800 0.064 0.000 2.398 72 Q HA 0.149 4.489 4.340 0.000 0.000 0.204 72 Q C 1.970 178.062 176.000 0.154 0.000 0.932 72 Q CA 0.293 56.162 55.803 0.110 0.000 0.916 72 Q CB -0.312 28.455 28.738 0.048 0.000 1.024 72 Q HN 0.717 nan 8.270 nan 0.000 0.504 73 L N 0.991 122.269 121.223 0.091 0.000 2.034 73 L HA -0.234 4.106 4.340 0.000 0.000 0.217 73 L C -0.587 176.303 176.870 0.033 0.000 1.077 73 L CA 1.721 56.595 54.840 0.057 0.000 0.769 73 L CB -1.812 40.258 42.059 0.019 0.000 0.890 73 L HN 0.151 nan 8.230 nan 0.000 0.435 74 P HA -0.157 nan 4.420 nan 0.000 0.221 74 P C 0.744 177.932 177.300 -0.186 0.000 1.145 74 P CA 1.528 64.559 63.100 -0.116 0.000 0.795 74 P CB -0.096 31.486 31.700 -0.197 0.000 0.775 75 H N -2.609 116.467 119.070 0.011 0.000 2.539 75 H HA 0.235 4.791 4.556 0.000 0.000 0.269 75 H C 1.551 176.901 175.328 0.037 0.000 0.980 75 H CA 0.405 56.465 56.048 0.019 0.000 1.152 75 H CB -0.236 29.534 29.762 0.013 0.000 1.407 75 H HN 0.109 nan 8.280 nan 0.000 0.564 76 L N -0.670 120.632 121.223 0.132 0.000 2.600 76 L HA 0.216 4.556 4.340 0.000 0.000 0.213 76 L C 0.147 177.114 176.870 0.163 0.000 1.045 76 L CA -0.112 54.809 54.840 0.136 0.000 0.863 76 L CB 0.689 42.817 42.059 0.116 0.000 1.189 76 L HN 0.095 nan 8.230 nan 0.000 0.484 77 V N -3.658 116.268 119.914 0.021 0.000 3.040 77 V HA 0.677 4.797 4.120 0.000 0.000 0.312 77 V C -2.819 173.162 176.094 -0.189 0.000 1.115 77 V CA -2.207 59.972 62.300 -0.201 0.000 0.998 77 V CB 1.818 33.470 31.823 -0.285 0.000 1.042 77 V HN -0.166 nan 8.190 nan 0.000 0.433 78 P HA 0.407 nan 4.420 nan 0.000 0.276 78 P C -2.446 174.765 177.300 -0.150 0.000 1.252 78 P CA -1.798 61.201 63.100 -0.167 0.000 0.802 78 P CB 0.429 32.032 31.700 -0.162 0.000 1.035 79 P HA -0.207 nan 4.420 nan 0.000 0.217 79 P C 1.225 178.475 177.300 -0.083 0.000 1.151 79 P CA 1.721 64.773 63.100 -0.079 0.000 0.849 79 P CB -0.114 31.552 31.700 -0.058 0.000 0.787 80 E N -1.575 118.571 120.200 -0.090 0.000 2.209 80 E HA -0.120 4.230 4.350 0.000 0.000 0.196 80 E C 1.596 178.137 176.600 -0.098 0.000 0.993 80 E CA 1.226 57.578 56.400 -0.081 0.000 0.819 80 E CB -0.567 29.088 29.700 -0.075 0.000 0.745 80 E HN 0.341 nan 8.360 nan 0.000 0.477 81 M N -0.974 118.538 119.600 -0.147 0.000 2.313 81 M HA 0.181 4.661 4.480 0.000 0.000 0.273 81 M C 1.128 177.358 176.300 -0.118 0.000 1.049 81 M CA -0.167 55.043 55.300 -0.151 0.000 1.004 81 M CB 0.457 32.893 32.600 -0.273 0.000 1.461 81 M HN 0.067 nan 8.290 nan 0.000 0.514 82 M N 0.592 120.131 119.600 -0.101 0.000 2.080 82 M HA -0.182 4.298 4.480 0.000 0.000 0.260 82 M C 2.047 178.312 176.300 -0.059 0.000 1.068 82 M CA 1.977 57.231 55.300 -0.076 0.000 1.109 82 M CB -0.931 31.632 32.600 -0.063 0.000 1.342 82 M HN 0.246 nan 8.290 nan 0.000 0.405 83 E N 0.387 120.556 120.200 -0.051 0.000 2.106 83 E HA -0.148 4.203 4.350 0.000 0.000 0.192 83 E C 2.019 178.592 176.600 -0.044 0.000 0.984 83 E CA 1.257 57.633 56.400 -0.041 0.000 0.806 83 E CB -0.349 29.332 29.700 -0.032 0.000 0.750 83 E HN 0.427 nan 8.360 nan 0.000 0.458 84 M N -0.324 119.249 119.600 -0.045 0.000 2.117 84 M HA -0.169 4.311 4.480 0.000 0.000 0.262 84 M C 1.876 178.133 176.300 -0.072 0.000 1.065 84 M CA 1.890 57.164 55.300 -0.043 0.000 1.114 84 M CB -0.054 32.534 32.600 -0.019 0.000 1.361 84 M HN 0.069 nan 8.290 nan 0.000 0.408 85 S N 0.330 115.983 115.700 -0.079 0.000 2.383 85 S HA -0.054 4.417 4.470 0.000 0.000 0.227 85 S C 1.785 176.306 174.600 -0.130 0.000 1.026 85 S CA 0.992 59.117 58.200 -0.126 0.000 0.981 85 S CB -0.317 62.829 63.200 -0.090 0.000 0.818 85 S HN 0.533 nan 8.310 nan 0.000 0.472 86 R N 1.275 121.731 120.500 -0.074 0.000 2.081 86 R HA -0.051 4.289 4.340 0.000 0.000 0.235 86 R C 2.438 178.710 176.300 -0.047 0.000 1.131 86 R CA 1.285 57.358 56.100 -0.045 0.000 0.960 86 R CB -0.218 30.066 30.300 -0.026 0.000 0.856 86 R HN 0.337 nan 8.270 nan 0.000 0.436 87 K N 0.303 120.668 120.400 -0.058 0.000 2.097 87 K HA -0.086 4.235 4.320 0.000 0.000 0.206 87 K C 1.919 178.475 176.600 -0.073 0.000 1.049 87 K CA 1.687 57.943 56.287 -0.051 0.000 0.933 87 K CB 0.067 32.539 32.500 -0.047 0.000 0.717 87 K HN -0.009 nan 8.250 nan 0.000 0.442 88 S N 0.311 115.924 115.700 -0.146 0.000 2.387 88 S HA -0.068 4.402 4.470 0.000 0.000 0.226 88 S C 1.878 176.363 174.600 -0.192 0.000 1.026 88 S CA 0.940 59.009 58.200 -0.218 0.000 0.972 88 S CB -0.004 62.937 63.200 -0.431 0.000 0.814 88 S HN 0.127 nan 8.310 nan 0.000 0.477 89 V N 1.839 121.642 119.914 -0.185 0.000 2.287 89 V HA -0.200 3.920 4.120 0.000 0.000 0.248 89 V C 2.583 178.780 176.094 0.172 0.000 1.053 89 V CA 2.179 64.532 62.300 0.088 0.000 1.027 89 V CB -0.613 31.302 31.823 0.154 0.000 0.646 89 V HN 0.430 nan 8.190 nan 0.000 0.447 90 E N 0.737 120.986 120.200 0.082 0.000 2.077 90 E HA -0.165 4.185 4.350 0.000 0.000 0.193 90 E C 2.073 178.714 176.600 0.068 0.000 0.989 90 E CA 1.705 58.154 56.400 0.081 0.000 0.800 90 E CB -0.500 29.224 29.700 0.040 0.000 0.746 90 E HN 0.510 nan 8.360 nan 0.000 0.452 91 A N -0.672 122.169 122.820 0.034 0.000 2.015 91 A HA -0.102 4.218 4.320 0.000 0.000 0.219 91 A C 2.067 179.669 177.584 0.030 0.000 1.163 91 A CA 1.341 53.389 52.037 0.019 0.000 0.646 91 A CB -0.362 18.632 19.000 -0.010 0.000 0.806 91 A HN 0.463 nan 8.150 nan 0.000 0.448 92 c N -0.484 118.156 118.600 0.067 0.000 3.104 92 c HA 0.199 4.770 4.570 0.000 0.000 0.284 92 c C 2.332 176.431 174.090 0.015 0.000 1.326 92 c CA -0.097 56.249 56.329 0.029 0.000 1.725 92 c CB -1.143 41.428 42.510 0.102 0.000 2.156 92 c HN 0.785 nan 8.230 nan 0.000 0.638 93 R N 1.083 121.676 120.500 0.155 0.000 2.152 93 R HA -0.072 4.268 4.340 0.000 0.000 0.232 93 R C 0.405 176.894 176.300 0.315 0.000 1.117 93 R CA 1.642 57.952 56.100 0.351 0.000 0.981 93 R CB -0.336 30.178 30.300 0.356 0.000 0.870 93 R HN 0.346 nan 8.270 nan 0.000 0.451 94 D N 0.180 120.651 120.400 0.120 0.000 2.398 94 D HA 0.062 4.703 4.640 0.000 0.000 0.210 94 D C 0.905 177.140 176.300 -0.108 0.000 1.094 94 D CA 0.267 54.256 54.000 -0.018 0.000 0.839 94 D CB 0.620 41.399 40.800 -0.036 0.000 0.963 94 D HN 0.148 nan 8.370 nan 0.000 0.506 95 T N 0.437 114.979 114.554 -0.019 0.000 2.699 95 T HA -0.227 4.123 4.350 0.000 0.000 0.268 95 T C 1.756 176.509 174.700 0.088 0.000 1.036 95 T CA 1.796 63.901 62.100 0.008 0.000 1.147 95 T CB -0.423 68.419 68.868 -0.043 0.000 0.862 95 T HN 0.556 nan 8.240 nan 0.000 0.446 96 H N 1.148 120.272 119.070 0.090 0.000 2.489 96 H HA 0.094 4.651 4.556 0.000 0.000 0.295 96 H C 1.908 177.326 175.328 0.149 0.000 1.082 96 H CA 1.180 57.319 56.048 0.151 0.000 1.295 96 H CB -0.276 29.562 29.762 0.127 0.000 1.380 96 H HN 0.254 nan 8.280 nan 0.000 0.548 97 K N 0.286 120.425 120.400 -0.435 0.000 2.365 97 K HA -0.077 4.243 4.320 0.000 0.000 0.199 97 K C 1.729 178.221 176.600 -0.180 0.000 1.045 97 K CA 1.138 57.243 56.287 -0.303 0.000 0.962 97 K CB 0.091 32.386 32.500 -0.341 0.000 0.759 97 K HN 0.562 nan 8.250 nan 0.000 0.469 98 Q N -0.509 119.154 119.800 -0.228 0.000 2.451 98 Q HA 0.046 4.386 4.340 0.000 0.000 0.206 98 Q C -0.405 175.116 176.000 -0.798 0.000 0.947 98 Q CA 0.502 55.995 55.803 -0.517 0.000 0.937 98 Q CB 0.244 28.575 28.738 -0.679 0.000 1.025 98 Q HN 0.107 nan 8.270 nan 0.000 0.511 99 F N -1.365 118.578 119.950 -0.012 0.000 2.577 99 F HA 0.356 4.883 4.527 0.000 0.000 0.318 99 F C 0.825 176.642 175.800 0.028 0.000 1.065 99 F CA -0.996 57.010 58.000 0.009 0.000 0.929 99 F CB 1.646 40.655 39.000 0.016 0.000 1.237 99 F HN -0.380 nan 8.300 nan 0.000 0.468 100 K N -0.583 119.933 120.400 0.193 0.000 2.313 100 K HA 0.068 4.388 4.320 0.000 0.000 0.197 100 K C 0.348 177.021 176.600 0.121 0.000 1.061 100 K CA 0.162 56.524 56.287 0.124 0.000 0.980 100 K CB 0.398 32.944 32.500 0.077 0.000 0.888 100 K HN 0.406 nan 8.250 nan 0.000 0.502 101 E N 1.369 121.643 120.200 0.124 0.000 2.283 101 E HA 0.011 4.361 4.350 0.000 0.000 0.278 101 E C 0.581 177.229 176.600 0.079 0.000 1.027 101 E CA 0.052 56.503 56.400 0.085 0.000 0.843 101 E CB 1.503 31.241 29.700 0.064 0.000 1.062 101 E HN 0.159 nan 8.360 nan 0.000 0.401 102 S N 3.072 118.812 115.700 0.067 0.000 2.356 102 S HA -0.184 4.286 4.470 0.000 0.000 0.223 102 S C 1.982 176.610 174.600 0.045 0.000 1.032 102 S CA 1.362 59.600 58.200 0.063 0.000 1.005 102 S CB -0.588 62.648 63.200 0.060 0.000 0.867 102 S HN 0.685 nan 8.310 nan 0.000 0.449 103 c N 1.815 120.435 118.600 0.032 0.000 2.429 103 c HA 0.038 4.608 4.570 0.000 0.000 0.277 103 c C 2.882 176.961 174.090 -0.019 0.000 1.262 103 c CA 1.087 57.422 56.329 0.009 0.000 1.733 103 c CB -1.438 41.069 42.510 -0.006 0.000 2.010 103 c HN 0.806 nan 8.230 nan 0.000 0.483 104 E N 1.074 121.247 120.200 -0.045 0.000 2.077 104 E HA -0.182 4.168 4.350 0.000 0.000 0.193 104 E C 2.257 178.741 176.600 -0.193 0.000 0.989 104 E CA 1.400 57.720 56.400 -0.134 0.000 0.800 104 E CB -0.240 29.382 29.700 -0.131 0.000 0.746 104 E HN 0.486 nan 8.360 nan 0.000 0.452 105 R N -0.331 120.138 120.500 -0.050 0.000 2.096 105 R HA -0.142 4.198 4.340 0.000 0.000 0.240 105 R C 2.410 178.681 176.300 -0.049 0.000 1.139 105 R CA 1.696 57.812 56.100 0.027 0.000 0.952 105 R CB -0.489 29.899 30.300 0.146 0.000 0.854 105 R HN 0.142 nan 8.270 nan 0.000 0.436 106 V N -0.182 119.710 119.914 -0.037 0.000 2.379 106 V HA -0.244 3.876 4.120 0.000 0.000 0.245 106 V C 1.902 177.883 176.094 -0.187 0.000 1.044 106 V CA 1.633 63.891 62.300 -0.070 0.000 1.036 106 V CB -0.634 31.197 31.823 0.013 0.000 0.664 106 V HN 0.311 nan 8.190 nan 0.000 0.453 107 Y N 1.160 121.313 120.300 -0.244 0.000 2.128 107 Y HA -0.269 4.282 4.550 0.000 0.000 0.284 107 Y C 2.707 178.384 175.900 -0.371 0.000 1.154 107 Y CA 1.953 59.880 58.100 -0.287 0.000 1.149 107 Y CB -0.184 38.127 38.460 -0.248 0.000 0.976 107 Y HN 0.198 nan 8.280 nan 0.000 0.505 108 Q N -0.552 119.004 119.800 -0.407 0.000 2.167 108 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 108 Q C 2.187 177.868 176.000 -0.531 0.000 0.970 108 Q CA 1.853 57.349 55.803 -0.511 0.000 0.855 108 Q CB -0.623 27.727 28.738 -0.646 0.000 0.911 108 Q HN 0.516 nan 8.270 nan 0.000 0.438 109 T N 1.288 115.531 114.554 -0.519 0.000 2.777 109 T HA -0.084 4.266 4.350 0.000 0.000 0.266 109 T C 1.900 175.939 174.700 -1.102 0.000 1.040 109 T CA 1.367 63.046 62.100 -0.702 0.000 1.141 109 T CB -0.185 68.278 68.868 -0.675 0.000 0.868 109 T HN 0.403 nan 8.240 nan 0.000 0.444 110 A N 1.638 123.844 122.820 -1.023 0.000 1.902 110 A HA -0.107 4.213 4.320 0.000 0.000 0.217 110 A C 2.220 178.992 177.584 -1.353 0.000 1.181 110 A CA 1.938 53.300 52.037 -1.126 0.000 0.623 110 A CB -0.547 17.763 19.000 -1.151 0.000 0.818 110 A HN 0.482 nan 8.150 nan 0.000 0.443 111 K N -0.547 119.019 120.400 -1.391 0.000 2.063 111 K HA -0.209 4.111 4.320 0.000 0.000 0.208 111 K C 2.151 178.273 176.600 -0.796 0.000 1.048 111 K CA 1.656 57.182 56.287 -1.267 0.000 0.928 111 K CB -0.558 31.418 32.500 -0.872 0.000 0.713 111 K HN 0.527 nan 8.250 nan 0.000 0.442 112 c N 0.600 118.829 118.600 -0.618 0.000 2.413 112 c HA -0.113 4.457 4.570 0.000 0.000 0.276 112 c C 2.348 176.253 174.090 -0.307 0.000 1.236 112 c CA 0.662 56.764 56.329 -0.379 0.000 1.735 112 c CB -1.300 41.034 42.510 -0.292 0.000 2.031 112 c HN 0.590 nan 8.230 nan 0.000 0.474 113 F N 1.506 121.092 119.950 -0.607 0.000 2.095 113 F HA -0.209 4.319 4.527 0.000 0.000 0.298 113 F C 2.893 178.083 175.800 -1.017 0.000 1.104 113 F CA 1.442 59.023 58.000 -0.698 0.000 1.232 113 F CB -0.606 37.986 39.000 -0.680 0.000 0.987 113 F HN 0.446 nan 8.300 nan 0.000 0.475 114 S N -0.002 115.074 115.700 -1.041 0.000 2.382 114 S HA -0.215 4.255 4.470 0.000 0.000 0.228 114 S C 1.485 175.858 174.600 -0.378 0.000 1.027 114 S CA 1.486 59.168 58.200 -0.863 0.000 0.991 114 S CB -0.540 62.271 63.200 -0.648 0.000 0.823 114 S HN 0.492 nan 8.310 nan 0.000 0.469 115 E N 1.050 121.052 120.200 -0.330 0.000 2.170 115 E HA 0.018 4.368 4.350 0.000 0.000 0.191 115 E C 2.049 178.567 176.600 -0.138 0.000 0.981 115 E CA 0.592 56.886 56.400 -0.176 0.000 0.830 115 E CB -0.172 29.432 29.700 -0.160 0.000 0.775 115 E HN 0.655 nan 8.360 nan 0.000 0.470 116 N N 1.224 119.824 118.700 -0.167 0.000 2.424 116 N HA -0.023 4.717 4.740 0.000 0.000 0.178 116 N C 0.134 175.581 175.510 -0.105 0.000 1.060 116 N CA 0.122 53.104 53.050 -0.113 0.000 0.901 116 N CB 0.247 38.675 38.487 -0.099 0.000 0.979 116 N HN -0.053 nan 8.380 nan 0.000 0.451 117 A N 1.943 124.678 122.820 -0.142 0.000 2.566 117 A HA -0.053 4.267 4.320 0.000 0.000 0.245 117 A C 0.383 177.956 177.584 -0.018 0.000 1.056 117 A CA 0.193 52.186 52.037 -0.073 0.000 0.757 117 A CB -0.017 18.964 19.000 -0.031 0.000 0.979 117 A HN 0.507 nan 8.150 nan 0.000 0.508 118 D N 1.594 121.989 120.400 -0.007 0.000 2.325 118 D HA 0.369 5.009 4.640 0.000 0.000 0.225 118 D C 0.552 176.865 176.300 0.021 0.000 1.096 118 D CA 0.620 54.621 54.000 0.002 0.000 0.844 118 D CB 0.043 40.838 40.800 -0.007 0.000 0.925 118 D HN 0.630 nan 8.370 nan 0.000 0.513 119 G N -0.935 107.891 108.800 0.044 0.000 2.782 119 G HA2 0.350 4.310 3.960 0.000 0.000 0.304 119 G HA3 0.350 4.310 3.960 0.000 0.000 0.304 119 G C -1.263 173.701 174.900 0.107 0.000 1.315 119 G CA -0.975 44.161 45.100 0.059 0.000 0.791 119 G HN 0.058 nan 8.290 nan 0.000 0.519 120 Q N -0.319 119.548 119.800 0.111 0.000 2.337 120 Q HA 0.356 4.696 4.340 0.000 0.000 0.270 120 Q C -1.288 174.854 176.000 0.236 0.000 1.002 120 Q CA 0.273 56.169 55.803 0.156 0.000 0.888 120 Q CB 1.399 30.208 28.738 0.118 0.000 1.222 120 Q HN 0.375 nan 8.270 nan 0.000 0.400 121 F N 3.027 123.056 119.950 0.131 0.000 2.495 121 F HA 0.525 5.052 4.527 0.000 0.000 0.327 121 F C -0.919 175.037 175.800 0.261 0.000 1.103 121 F CA -0.822 57.287 58.000 0.182 0.000 0.949 121 F CB 1.095 40.197 39.000 0.170 0.000 1.142 121 F HN 0.412 nan 8.300 nan 0.000 0.457 122 M N 6.366 125.750 119.600 -0.360 0.000 2.326 122 M HA 0.227 4.707 4.480 0.000 0.000 0.306 122 M C -1.485 174.680 176.300 -0.225 0.000 1.054 122 M CA -0.492 54.733 55.300 -0.124 0.000 0.922 122 M CB 2.346 34.978 32.600 0.054 0.000 1.632 122 M HN 0.623 nan 8.290 nan 0.000 0.436 123 W N 4.618 125.844 121.300 -0.124 0.000 2.606 123 W HA 0.486 5.146 4.660 0.000 0.000 0.332 123 W C -2.851 173.690 176.519 0.036 0.000 1.052 123 W CA -1.636 55.716 57.345 0.012 0.000 1.223 123 W CB 1.790 31.416 29.460 0.276 0.000 1.383 123 W HN 0.361 nan 8.180 nan 0.000 0.524 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.961 63.100 -0.232 0.000 0.800 124 P CB 0.000 31.466 31.700 -0.390 0.000 0.726