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 1org_1_B DATA FIRST_RESID 1 DATA SEQUENCE STQSYKDAMG PLVREcMGSV SATEDDFKTV LNRNPLESRT AQcLLAcALD DATA SEQUENCE KVGLISPEGA IYTGDDLMPV MNRLYGFNDF KTVMKAKAVN DcANQVNGAY DATA SEQUENCE PDRcDLIKNF TDcVRNSY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.723 174.600 0.204 0.000 1.055 1 S CA 0.000 58.289 58.200 0.148 0.000 1.107 1 S CB 0.000 63.271 63.200 0.118 0.000 0.593 2 T N 2.762 117.380 114.554 0.107 0.000 2.746 2 T HA -0.140 4.293 4.350 0.138 0.000 0.267 2 T C 1.612 176.383 174.700 0.117 0.000 1.039 2 T CA 2.404 64.560 62.100 0.094 0.000 1.142 2 T CB -0.370 68.512 68.868 0.024 0.000 0.866 2 T HN 0.599 nan 8.240 nan 0.000 0.444 3 Q N 1.341 121.189 119.800 0.080 0.000 2.084 3 Q HA -0.064 4.359 4.340 0.138 0.000 0.202 3 Q C 2.483 178.516 176.000 0.054 0.000 0.978 3 Q CA 2.466 58.306 55.803 0.061 0.000 0.844 3 Q CB -0.730 28.032 28.738 0.041 0.000 0.898 3 Q HN 0.758 nan 8.270 nan 0.000 0.426 4 S N -1.054 114.682 115.700 0.060 0.000 2.370 4 S HA -0.234 4.319 4.470 0.138 0.000 0.226 4 S C 1.990 176.557 174.600 -0.055 0.000 1.033 4 S CA 1.149 59.354 58.200 0.008 0.000 1.011 4 S CB -1.030 62.184 63.200 0.024 0.000 0.852 4 S HN 0.572 nan 8.310 nan 0.000 0.457 5 Y N 2.655 122.857 120.300 -0.164 0.000 2.128 5 Y HA -0.127 4.501 4.550 0.129 0.000 0.284 5 Y C 2.345 178.158 175.900 -0.145 0.000 1.154 5 Y CA 2.028 59.985 58.100 -0.239 0.000 1.149 5 Y CB -0.271 38.106 38.460 -0.138 0.000 0.976 5 Y HN 0.196 nan 8.280 nan 0.000 0.505 6 K N -0.284 120.142 120.400 0.042 0.000 2.097 6 K HA -0.156 4.247 4.320 0.138 0.000 0.205 6 K C 1.629 178.175 176.600 -0.090 0.000 1.050 6 K CA 1.432 57.700 56.287 -0.032 0.000 0.938 6 K CB -0.171 32.351 32.500 0.036 0.000 0.718 6 K HN 0.330 nan 8.250 nan 0.000 0.442 7 D N 0.757 121.118 120.400 -0.065 0.000 2.144 7 D HA -0.132 4.591 4.640 0.138 0.000 0.199 7 D C 1.787 178.024 176.300 -0.104 0.000 0.984 7 D CA 1.291 55.255 54.000 -0.060 0.000 0.834 7 D CB -0.085 40.691 40.800 -0.040 0.000 0.955 7 D HN 0.217 nan 8.370 nan 0.000 0.465 8 A N 0.164 122.877 122.820 -0.178 0.000 1.930 8 A HA -0.041 4.362 4.320 0.138 0.000 0.215 8 A C 2.091 179.535 177.584 -0.234 0.000 1.176 8 A CA 0.918 52.833 52.037 -0.203 0.000 0.632 8 A CB -0.122 18.723 19.000 -0.259 0.000 0.819 8 A HN 0.065 nan 8.150 nan 0.000 0.445 9 M N -0.804 118.586 119.600 -0.351 0.000 2.466 9 M HA 0.072 4.635 4.480 0.138 0.000 0.265 9 M C 2.262 178.449 176.300 -0.188 0.000 1.122 9 M CA 0.998 56.084 55.300 -0.356 0.000 1.157 9 M CB -1.514 30.680 32.600 -0.676 0.000 1.352 9 M HN 0.445 nan 8.290 nan 0.000 0.464 10 G N 2.309 111.029 108.800 -0.133 0.000 2.553 10 G HA2 -0.227 3.816 3.960 0.138 0.000 0.218 10 G HA3 -0.227 3.816 3.960 0.138 0.000 0.218 10 G C -1.011 173.944 174.900 0.092 0.000 1.195 10 G CA 0.768 45.878 45.100 0.016 0.000 0.779 10 G HN 0.315 nan 8.290 nan 0.000 0.577 11 P HA -0.042 nan 4.420 nan 0.000 0.216 11 P C 2.040 179.355 177.300 0.024 0.000 1.150 11 P CA 0.820 63.938 63.100 0.031 0.000 0.837 11 P CB -0.130 31.570 31.700 -0.000 0.000 0.786 12 L N -1.605 119.614 121.223 -0.006 0.000 2.072 12 L HA -0.099 4.324 4.340 0.138 0.000 0.205 12 L C 2.361 179.241 176.870 0.016 0.000 1.079 12 L CA 1.099 55.932 54.840 -0.011 0.000 0.752 12 L CB -1.168 40.863 42.059 -0.046 0.000 0.906 12 L HN -0.146 nan 8.230 nan 0.000 0.436 13 V N 0.097 120.029 119.914 0.030 0.000 2.343 13 V HA -0.259 3.944 4.120 0.138 0.000 0.247 13 V C 2.668 178.857 176.094 0.158 0.000 1.051 13 V CA 1.671 64.018 62.300 0.078 0.000 1.036 13 V CB -0.646 31.200 31.823 0.039 0.000 0.654 13 V HN 0.406 nan 8.190 nan 0.000 0.451 14 R N 0.052 120.668 120.500 0.193 0.000 2.083 14 R HA -0.216 4.207 4.340 0.138 0.000 0.237 14 R C 2.308 178.640 176.300 0.054 0.000 1.137 14 R CA 1.974 58.146 56.100 0.119 0.000 0.951 14 R CB -0.433 29.910 30.300 0.072 0.000 0.851 14 R HN 0.615 nan 8.270 nan 0.000 0.434 15 E N -0.081 120.143 120.200 0.040 0.000 2.130 15 E HA -0.217 4.216 4.350 0.138 0.000 0.196 15 E C 1.898 178.512 176.600 0.023 0.000 0.998 15 E CA 1.275 57.688 56.400 0.021 0.000 0.806 15 E CB -0.123 29.585 29.700 0.012 0.000 0.738 15 E HN 0.374 nan 8.360 nan 0.000 0.459 16 c N 0.228 118.848 118.600 0.033 0.000 2.539 16 c HA 0.087 4.740 4.570 0.138 0.000 0.268 16 c C 2.421 176.533 174.090 0.035 0.000 1.395 16 c CA -0.027 56.320 56.329 0.030 0.000 1.757 16 c CB -0.668 41.861 42.510 0.030 0.000 1.851 16 c HN 0.459 nan 8.230 nan 0.000 0.545 17 M N 0.852 120.479 119.600 0.046 0.000 2.117 17 M HA -0.063 4.500 4.480 0.138 0.000 0.262 17 M C 2.363 178.680 176.300 0.029 0.000 1.065 17 M CA 2.069 57.399 55.300 0.050 0.000 1.114 17 M CB -0.601 32.032 32.600 0.057 0.000 1.361 17 M HN 0.572 nan 8.290 nan 0.000 0.408 18 G N -0.419 108.391 108.800 0.017 0.000 2.402 18 G HA2 -0.221 3.822 3.960 0.138 0.000 0.216 18 G HA3 -0.221 3.822 3.960 0.138 0.000 0.216 18 G C 1.546 176.453 174.900 0.011 0.000 1.162 18 G CA 1.132 46.238 45.100 0.010 0.000 0.777 18 G HN 0.571 nan 8.290 nan 0.000 0.539 19 S N -0.422 115.286 115.700 0.012 0.000 2.442 19 S HA 0.012 4.565 4.470 0.138 0.000 0.236 19 S C 1.781 176.388 174.600 0.012 0.000 1.007 19 S CA 1.325 59.531 58.200 0.010 0.000 0.965 19 S CB 0.079 63.285 63.200 0.009 0.000 0.773 19 S HN 0.086 nan 8.310 nan 0.000 0.504 20 V N 0.541 120.464 119.914 0.016 0.000 3.477 20 V HA 0.271 4.473 4.120 0.138 0.000 0.297 20 V C 0.477 176.582 176.094 0.019 0.000 1.433 20 V CA 0.477 62.787 62.300 0.018 0.000 1.052 20 V CB -0.383 31.453 31.823 0.022 0.000 0.895 20 V HN 0.577 nan 8.190 nan 0.000 0.438 21 S N 0.816 116.527 115.700 0.018 0.000 3.641 21 S HA -0.185 4.368 4.470 0.138 0.000 0.346 21 S C 0.597 175.210 174.600 0.023 0.000 1.074 21 S CA 0.437 58.647 58.200 0.017 0.000 1.026 21 S CB -1.363 61.845 63.200 0.013 0.000 0.908 21 S HN 1.015 nan 8.310 nan 0.000 0.479 22 A N 1.468 124.307 122.820 0.031 0.000 2.351 22 A HA 0.626 5.028 4.320 0.138 0.000 0.257 22 A C 0.895 178.506 177.584 0.044 0.000 1.087 22 A CA 0.401 52.465 52.037 0.044 0.000 0.798 22 A CB 0.336 19.375 19.000 0.065 0.000 1.033 22 A HN 0.840 nan 8.150 nan 0.000 0.488 23 T N -1.403 113.182 114.554 0.051 0.000 2.912 23 T HA 0.361 4.794 4.350 0.138 0.000 0.280 23 T C 0.890 175.635 174.700 0.075 0.000 0.989 23 T CA 0.138 62.267 62.100 0.047 0.000 0.995 23 T CB 1.170 70.061 68.868 0.039 0.000 1.077 23 T HN 0.720 nan 8.240 nan 0.000 0.531 24 E N 0.040 120.272 120.200 0.054 0.000 2.110 24 E HA -0.206 4.227 4.350 0.138 0.000 0.193 24 E C 1.158 177.841 176.600 0.138 0.000 0.988 24 E CA 1.415 57.860 56.400 0.075 0.000 0.804 24 E CB -0.147 29.565 29.700 0.020 0.000 0.745 24 E HN 0.665 nan 8.360 nan 0.000 0.458 25 D N 0.815 121.270 120.400 0.091 0.000 2.144 25 D HA -0.158 4.565 4.640 0.138 0.000 0.199 25 D C 1.459 177.814 176.300 0.091 0.000 0.984 25 D CA 1.019 55.069 54.000 0.083 0.000 0.834 25 D CB -0.270 40.561 40.800 0.051 0.000 0.955 25 D HN 0.242 nan 8.370 nan 0.000 0.465 26 D N -0.410 120.047 120.400 0.094 0.000 2.144 26 D HA -0.136 4.587 4.640 0.138 0.000 0.200 26 D C 1.871 178.235 176.300 0.106 0.000 0.978 26 D CA 0.302 54.351 54.000 0.081 0.000 0.833 26 D CB -0.413 40.430 40.800 0.072 0.000 0.961 26 D HN 0.222 nan 8.370 nan 0.000 0.470 27 F N 2.240 122.200 119.950 0.015 0.000 2.095 27 F HA -0.215 4.397 4.527 0.141 0.000 0.298 27 F C 2.078 177.894 175.800 0.026 0.000 1.104 27 F CA 1.586 59.597 58.000 0.018 0.000 1.232 27 F CB 0.047 39.053 39.000 0.011 0.000 0.987 27 F HN -0.196 nan 8.300 nan 0.000 0.475 28 K N -0.484 119.993 120.400 0.128 0.000 2.057 28 K HA -0.134 4.269 4.320 0.138 0.000 0.207 28 K C 2.011 178.581 176.600 -0.050 0.000 1.049 28 K CA 1.895 58.196 56.287 0.022 0.000 0.931 28 K CB -0.673 31.894 32.500 0.112 0.000 0.714 28 K HN 0.263 nan 8.250 nan 0.000 0.440 29 T N 1.244 115.789 114.554 -0.014 0.000 2.652 29 T HA -0.136 4.297 4.350 0.138 0.000 0.267 29 T C 2.050 176.723 174.700 -0.045 0.000 1.039 29 T CA 1.459 63.546 62.100 -0.022 0.000 1.153 29 T CB -0.217 68.651 68.868 -0.001 0.000 0.863 29 T HN -0.043 nan 8.240 nan 0.000 0.428 30 V N 0.880 120.756 119.914 -0.063 0.000 2.307 30 V HA -0.063 4.140 4.120 0.138 0.000 0.245 30 V C 2.434 178.506 176.094 -0.035 0.000 1.045 30 V CA 1.185 63.459 62.300 -0.043 0.000 1.024 30 V CB -0.576 31.218 31.823 -0.048 0.000 0.651 30 V HN 0.288 nan 8.190 nan 0.000 0.449 31 L N 0.583 121.681 121.223 -0.208 0.000 2.131 31 L HA -0.115 4.308 4.340 0.138 0.000 0.210 31 L C 1.944 178.810 176.870 -0.007 0.000 1.092 31 L CA 1.723 56.469 54.840 -0.157 0.000 0.759 31 L CB -0.687 41.102 42.059 -0.450 0.000 0.903 31 L HN 0.351 nan 8.230 nan 0.000 0.435 32 N N 0.178 118.844 118.700 -0.057 0.000 2.398 32 N HA 0.023 4.846 4.740 0.138 0.000 0.188 32 N C 0.026 175.481 175.510 -0.092 0.000 1.122 32 N CA 0.064 53.083 53.050 -0.052 0.000 0.866 32 N CB 0.073 38.535 38.487 -0.041 0.000 0.970 32 N HN 0.185 nan 8.380 nan 0.000 0.462 33 R N 0.245 120.679 120.500 -0.110 0.000 3.516 33 R HA -0.152 4.271 4.340 0.138 0.000 0.271 33 R C -0.637 175.598 176.300 -0.110 0.000 1.098 33 R CA 0.284 56.285 56.100 -0.164 0.000 0.732 33 R CB -1.793 28.305 30.300 -0.338 0.000 1.152 33 R HN 0.272 nan 8.270 nan 0.000 0.455 34 N N 0.897 119.554 118.700 -0.070 0.000 2.424 34 N HA 0.194 5.017 4.740 0.138 0.000 0.257 34 N C -2.308 173.174 175.510 -0.048 0.000 1.250 34 N CA -1.743 51.275 53.050 -0.054 0.000 0.946 34 N CB 0.260 38.725 38.487 -0.036 0.000 1.175 34 N HN -0.102 nan 8.380 nan 0.000 0.477 35 P HA 0.015 nan 4.420 nan 0.000 0.262 35 P C -0.293 176.991 177.300 -0.027 0.000 1.182 35 P CA 0.334 63.411 63.100 -0.039 0.000 0.761 35 P CB 0.348 32.028 31.700 -0.034 0.000 0.795 36 L N 3.391 124.599 121.223 -0.025 0.000 2.384 36 L HA 0.131 4.554 4.340 0.138 0.000 0.258 36 L C 1.667 178.529 176.870 -0.013 0.000 1.266 36 L CA 0.236 55.068 54.840 -0.014 0.000 1.162 36 L CB -0.484 41.571 42.059 -0.008 0.000 1.375 36 L HN 0.511 nan 8.230 nan 0.000 0.420 37 E N 1.204 121.398 120.200 -0.010 0.000 2.046 37 E HA -0.090 4.343 4.350 0.138 0.000 0.190 37 E C 0.867 177.466 176.600 -0.003 0.000 0.982 37 E CA 0.535 56.931 56.400 -0.008 0.000 0.800 37 E CB 0.388 30.085 29.700 -0.005 0.000 0.756 37 E HN 0.654 nan 8.360 nan 0.000 0.449 38 S N -0.021 115.680 115.700 0.002 0.000 2.565 38 S HA 0.134 4.687 4.470 0.138 0.000 0.276 38 S C 0.708 175.311 174.600 0.005 0.000 1.326 38 S CA -0.631 57.572 58.200 0.006 0.000 1.045 38 S CB 1.833 65.040 63.200 0.012 0.000 0.918 38 S HN 0.264 nan 8.310 nan 0.000 0.505 39 R N 1.444 121.948 120.500 0.006 0.000 2.127 39 R HA -0.138 4.285 4.340 0.138 0.000 0.238 39 R C 2.247 178.553 176.300 0.010 0.000 1.134 39 R CA 2.094 58.198 56.100 0.006 0.000 0.975 39 R CB -1.159 29.145 30.300 0.008 0.000 0.865 39 R HN 0.962 nan 8.270 nan 0.000 0.447 40 T N -1.931 112.631 114.554 0.014 0.000 2.720 40 T HA -0.081 4.352 4.350 0.138 0.000 0.268 40 T C 1.980 176.694 174.700 0.022 0.000 1.037 40 T CA 1.164 63.275 62.100 0.019 0.000 1.144 40 T CB -0.417 68.464 68.868 0.022 0.000 0.864 40 T HN 0.323 nan 8.240 nan 0.000 0.444 41 A N 1.629 124.461 122.820 0.021 0.000 1.898 41 A HA -0.089 4.314 4.320 0.138 0.000 0.216 41 A C 2.483 180.078 177.584 0.018 0.000 1.181 41 A CA 1.606 53.656 52.037 0.021 0.000 0.620 41 A CB -0.818 18.191 19.000 0.016 0.000 0.819 41 A HN 0.677 nan 8.150 nan 0.000 0.442 42 Q N -0.932 118.876 119.800 0.012 0.000 2.050 42 Q HA -0.194 4.229 4.340 0.138 0.000 0.202 42 Q C 2.309 178.317 176.000 0.014 0.000 0.980 42 Q CA 1.808 57.617 55.803 0.010 0.000 0.840 42 Q CB -0.485 28.252 28.738 -0.002 0.000 0.898 42 Q HN 0.742 nan 8.270 nan 0.000 0.424 43 c N 0.209 118.817 118.600 0.013 0.000 2.440 43 c HA -0.088 4.564 4.570 0.138 0.000 0.278 43 c C 2.553 176.654 174.090 0.017 0.000 1.295 43 c CA 0.149 56.486 56.329 0.013 0.000 1.738 43 c CB -0.944 41.574 42.510 0.013 0.000 1.987 43 c HN 0.491 nan 8.230 nan 0.000 0.492 44 L N 0.846 122.083 121.223 0.024 0.000 1.989 44 L HA -0.104 4.319 4.340 0.138 0.000 0.211 44 L C 2.308 179.193 176.870 0.026 0.000 1.071 44 L CA 1.833 56.691 54.840 0.030 0.000 0.749 44 L CB -1.055 41.028 42.059 0.041 0.000 0.890 44 L HN 0.260 nan 8.230 nan 0.000 0.431 45 L N -0.062 121.178 121.223 0.029 0.000 2.042 45 L HA -0.117 4.306 4.340 0.138 0.000 0.210 45 L C 2.498 179.388 176.870 0.033 0.000 1.076 45 L CA 2.143 57.007 54.840 0.039 0.000 0.749 45 L CB -1.148 40.949 42.059 0.064 0.000 0.893 45 L HN 0.321 nan 8.230 nan 0.000 0.432 46 A N -1.429 121.405 122.820 0.023 0.000 1.933 46 A HA -0.284 4.119 4.320 0.138 0.000 0.218 46 A C 2.550 180.132 177.584 -0.003 0.000 1.175 46 A CA 1.699 53.740 52.037 0.006 0.000 0.628 46 A CB -1.611 17.388 19.000 -0.001 0.000 0.814 46 A HN 0.703 nan 8.150 nan 0.000 0.444 47 c N -0.717 117.884 118.600 0.003 0.000 2.429 47 c HA 0.122 4.775 4.570 0.138 0.000 0.277 47 c C 3.102 177.190 174.090 -0.003 0.000 1.262 47 c CA 1.292 57.622 56.329 0.000 0.000 1.733 47 c CB -1.270 41.244 42.510 0.008 0.000 2.010 47 c HN 0.664 nan 8.230 nan 0.000 0.483 48 A N 0.136 122.955 122.820 -0.002 0.000 1.929 48 A HA 0.071 4.474 4.320 0.138 0.000 0.216 48 A C 2.206 179.776 177.584 -0.023 0.000 1.176 48 A CA 1.409 53.436 52.037 -0.017 0.000 0.628 48 A CB -0.621 18.362 19.000 -0.028 0.000 0.816 48 A HN 0.666 nan 8.150 nan 0.000 0.444 49 L N -0.567 120.651 121.223 -0.008 0.000 2.141 49 L HA -0.159 4.263 4.340 0.138 0.000 0.209 49 L C 2.319 179.181 176.870 -0.013 0.000 1.094 49 L CA 1.484 56.321 54.840 -0.005 0.000 0.763 49 L CB -0.472 41.593 42.059 0.010 0.000 0.908 49 L HN 0.386 nan 8.230 nan 0.000 0.437 50 D N 0.542 120.931 120.400 -0.019 0.000 2.117 50 D HA -0.184 4.539 4.640 0.138 0.000 0.197 50 D C 2.133 178.432 176.300 -0.001 0.000 0.987 50 D CA 1.384 55.373 54.000 -0.018 0.000 0.829 50 D CB 0.172 40.959 40.800 -0.023 0.000 0.961 50 D HN 0.112 nan 8.370 nan 0.000 0.460 51 K N -0.328 120.069 120.400 -0.006 0.000 2.097 51 K HA -0.056 4.347 4.320 0.138 0.000 0.206 51 K C 1.967 178.563 176.600 -0.006 0.000 1.049 51 K CA 0.643 56.927 56.287 -0.006 0.000 0.933 51 K CB -0.124 32.369 32.500 -0.012 0.000 0.717 51 K HN 0.046 nan 8.250 nan 0.000 0.442 52 V N 0.030 119.935 119.914 -0.014 0.000 3.217 52 V HA 0.017 4.220 4.120 0.138 0.000 0.264 52 V C 0.898 177.001 176.094 0.015 0.000 1.135 52 V CA 1.516 63.803 62.300 -0.021 0.000 1.142 52 V CB 0.115 31.904 31.823 -0.056 0.000 0.754 52 V HN 0.657 nan 8.190 nan 0.000 0.484 53 G N -0.452 108.376 108.800 0.047 0.000 2.154 53 G HA2 -0.201 3.842 3.960 0.138 0.000 0.186 53 G HA3 -0.201 3.842 3.960 0.138 0.000 0.186 53 G C 0.410 175.439 174.900 0.215 0.000 1.000 53 G CA 0.265 45.430 45.100 0.109 0.000 0.664 53 G HN 0.458 nan 8.290 nan 0.000 0.513 54 L N 0.581 121.883 121.223 0.133 0.000 2.509 54 L HA 0.509 4.932 4.340 0.138 0.000 0.222 54 L C 0.704 177.549 176.870 -0.042 0.000 1.123 54 L CA 0.527 55.447 54.840 0.134 0.000 0.856 54 L CB 0.106 42.181 42.059 0.027 0.000 0.985 54 L HN 0.243 nan 8.230 nan 0.000 0.456 55 I N 0.010 120.498 120.570 -0.137 0.000 2.406 55 I HA 0.285 4.538 4.170 0.138 0.000 0.290 55 I C 0.495 176.323 176.117 -0.481 0.000 0.999 55 I CA -0.421 60.674 61.300 -0.342 0.000 1.124 55 I CB 1.286 39.173 38.000 -0.188 0.000 1.289 55 I HN 0.119 nan 8.210 nan 0.000 0.441 56 S N 6.741 121.957 115.700 -0.806 0.000 2.600 56 S HA 0.344 4.896 4.470 0.138 0.000 0.265 56 S C -1.808 172.666 174.600 -0.210 0.000 1.325 56 S CA -0.779 57.041 58.200 -0.633 0.000 1.002 56 S CB 0.828 63.661 63.200 -0.612 0.000 0.921 56 S HN 0.441 nan 8.310 nan 0.000 0.554 57 P HA -0.027 nan 4.420 nan 0.000 0.221 57 P C 0.372 177.642 177.300 -0.049 0.000 1.145 57 P CA 1.066 64.145 63.100 -0.034 0.000 0.795 57 P CB -0.052 31.652 31.700 0.008 0.000 0.775 58 E N -1.534 118.624 120.200 -0.069 0.000 2.465 58 E HA 0.277 4.710 4.350 0.138 0.000 0.191 58 E C 1.309 177.862 176.600 -0.078 0.000 1.053 58 E CA 0.444 56.809 56.400 -0.059 0.000 0.869 58 E CB -0.857 28.815 29.700 -0.046 0.000 0.977 58 E HN 0.096 nan 8.360 nan 0.000 0.483 59 G N 0.127 108.861 108.800 -0.110 0.000 2.160 59 G HA2 -0.270 3.773 3.960 0.138 0.000 0.251 59 G HA3 -0.270 3.773 3.960 0.138 0.000 0.251 59 G C 0.319 175.141 174.900 -0.130 0.000 1.008 59 G CA 0.186 45.221 45.100 -0.109 0.000 0.724 59 G HN 0.526 nan 8.290 nan 0.000 0.514 60 A N -0.695 122.015 122.820 -0.184 0.000 2.294 60 A HA 0.843 5.246 4.320 0.138 0.000 0.330 60 A C 0.420 177.826 177.584 -0.296 0.000 1.133 60 A CA -0.734 51.192 52.037 -0.185 0.000 0.836 60 A CB 0.821 19.736 19.000 -0.141 0.000 1.190 60 A HN 0.721 nan 8.150 nan 0.000 0.492 61 I N 1.642 122.059 120.570 -0.255 0.000 2.496 61 I HA 0.071 4.324 4.170 0.138 0.000 0.285 61 I C -0.533 175.470 176.117 -0.191 0.000 1.080 61 I CA 0.007 61.122 61.300 -0.308 0.000 1.404 61 I CB 0.158 37.896 38.000 -0.436 0.000 1.403 61 I HN 0.517 nan 8.210 nan 0.000 0.539 62 Y N 4.747 124.995 120.300 -0.088 0.000 2.597 62 Y HA 0.148 4.782 4.550 0.140 0.000 0.336 62 Y C 1.118 177.008 175.900 -0.016 0.000 1.216 62 Y CA -0.332 57.745 58.100 -0.038 0.000 1.463 62 Y CB 0.436 38.883 38.460 -0.022 0.000 1.303 62 Y HN 0.594 nan 8.280 nan 0.000 0.576 63 T N -0.853 113.822 114.554 0.203 0.000 2.907 63 T HA 0.744 5.177 4.350 0.138 0.000 0.290 63 T C 0.573 175.331 174.700 0.097 0.000 1.066 63 T CA -0.403 61.773 62.100 0.126 0.000 1.012 63 T CB 1.581 70.506 68.868 0.095 0.000 1.184 63 T HN 1.144 nan 8.240 nan 0.000 0.522 64 G N 1.431 110.276 108.800 0.075 0.000 2.611 64 G HA2 -0.325 3.718 3.960 0.138 0.000 0.301 64 G HA3 -0.325 3.718 3.960 0.138 0.000 0.301 64 G C 0.486 175.403 174.900 0.028 0.000 1.233 64 G CA 0.816 45.944 45.100 0.046 0.000 0.993 64 G HN 0.804 nan 8.290 nan 0.000 0.553 65 D N 0.888 121.288 120.400 0.001 0.000 2.149 65 D HA -0.024 4.699 4.640 0.138 0.000 0.198 65 D C 2.013 178.281 176.300 -0.053 0.000 0.990 65 D CA 1.501 55.485 54.000 -0.026 0.000 0.839 65 D CB -0.343 40.434 40.800 -0.038 0.000 0.948 65 D HN 0.444 nan 8.370 nan 0.000 0.460 66 D N -0.105 120.245 120.400 -0.083 0.000 2.264 66 D HA -0.096 4.627 4.640 0.138 0.000 0.208 66 D C 2.024 178.244 176.300 -0.133 0.000 0.966 66 D CA 0.167 54.025 54.000 -0.236 0.000 0.864 66 D CB 0.015 40.587 40.800 -0.380 0.000 0.933 66 D HN 0.189 nan 8.370 nan 0.000 0.499 67 L N 0.269 121.506 121.223 0.022 0.000 2.341 67 L HA -0.002 4.421 4.340 0.138 0.000 0.214 67 L C 1.952 178.890 176.870 0.113 0.000 1.115 67 L CA 0.762 55.663 54.840 0.102 0.000 0.820 67 L CB -0.153 41.987 42.059 0.135 0.000 0.944 67 L HN -0.139 nan 8.230 nan 0.000 0.452 68 M N -0.012 119.638 119.600 0.083 0.000 2.159 68 M HA -0.063 4.500 4.480 0.138 0.000 0.263 68 M C -0.160 176.232 176.300 0.152 0.000 1.063 68 M CA 1.544 56.926 55.300 0.136 0.000 1.110 68 M CB -2.288 30.337 32.600 0.041 0.000 1.374 68 M HN 0.138 nan 8.290 nan 0.000 0.411 69 P HA -0.061 nan 4.420 nan 0.000 0.218 69 P C 1.961 179.303 177.300 0.070 0.000 1.149 69 P CA 0.998 64.130 63.100 0.055 0.000 0.817 69 P CB -0.107 31.590 31.700 -0.004 0.000 0.785 70 V N -0.928 119.032 119.914 0.077 0.000 2.323 70 V HA -0.209 3.994 4.120 0.138 0.000 0.244 70 V C 2.411 178.555 176.094 0.084 0.000 1.041 70 V CA 1.579 63.921 62.300 0.071 0.000 1.025 70 V CB -1.077 30.803 31.823 0.095 0.000 0.656 70 V HN 0.066 nan 8.190 nan 0.000 0.451 71 M N 0.184 119.882 119.600 0.162 0.000 2.108 71 M HA -0.203 4.360 4.480 0.138 0.000 0.261 71 M C 1.971 178.296 176.300 0.043 0.000 1.066 71 M CA 1.797 57.197 55.300 0.167 0.000 1.107 71 M CB -1.747 31.017 32.600 0.273 0.000 1.356 71 M HN 0.432 nan 8.290 nan 0.000 0.406 72 N N -0.339 118.467 118.700 0.177 0.000 2.120 72 N HA -0.123 4.700 4.740 0.138 0.000 0.188 72 N C 1.909 177.434 175.510 0.025 0.000 1.024 72 N CA 1.002 54.141 53.050 0.149 0.000 0.852 72 N CB -0.044 38.583 38.487 0.234 0.000 1.003 72 N HN 0.238 nan 8.380 nan 0.000 0.424 73 R N 0.598 121.099 120.500 0.000 0.000 2.066 73 R HA -0.018 4.405 4.340 0.138 0.000 0.232 73 R C 1.933 178.146 176.300 -0.144 0.000 1.131 73 R CA 0.980 57.047 56.100 -0.055 0.000 0.955 73 R CB -0.313 29.956 30.300 -0.052 0.000 0.851 73 R HN 0.285 nan 8.270 nan 0.000 0.432 74 L N -1.438 119.646 121.223 -0.232 0.000 2.131 74 L HA -0.110 4.313 4.340 0.138 0.000 0.206 74 L C 1.293 177.773 176.870 -0.650 0.000 1.087 74 L CA 1.314 55.840 54.840 -0.524 0.000 0.767 74 L CB -0.087 41.532 42.059 -0.733 0.000 0.917 74 L HN 0.255 nan 8.230 nan 0.000 0.441 75 Y N -1.508 118.740 120.300 -0.087 0.000 2.476 75 Y HA 0.366 4.984 4.550 0.114 0.000 0.274 75 Y C 1.368 177.155 175.900 -0.189 0.000 1.120 75 Y CA 0.066 58.083 58.100 -0.139 0.000 1.214 75 Y CB 0.493 38.827 38.460 -0.210 0.000 1.285 75 Y HN 0.118 nan 8.280 nan 0.000 0.520 76 G N 1.092 109.836 108.800 -0.093 0.000 2.877 76 G HA2 -0.299 3.744 3.960 0.138 0.000 0.279 76 G HA3 -0.299 3.744 3.960 0.138 0.000 0.279 76 G C -0.678 174.054 174.900 -0.279 0.000 1.431 76 G CA -0.261 44.794 45.100 -0.076 0.000 0.883 76 G HN 0.216 nan 8.290 nan 0.000 0.547 77 F N 0.789 120.781 119.950 0.070 0.000 2.879 77 F HA 0.336 4.879 4.527 0.026 0.000 0.354 77 F C 1.474 177.310 175.800 0.060 0.000 1.291 77 F CA -0.421 57.615 58.000 0.061 0.000 1.238 77 F CB 0.503 39.533 39.000 0.051 0.000 1.005 77 F HN 0.442 nan 8.300 nan 0.000 0.508 78 N N -0.748 118.038 118.700 0.144 0.000 2.405 78 N HA -0.051 4.772 4.740 0.138 0.000 0.175 78 N C 0.016 175.591 175.510 0.109 0.000 1.051 78 N CA 0.143 53.263 53.050 0.117 0.000 0.899 78 N CB 0.399 38.934 38.487 0.079 0.000 1.000 78 N HN 0.111 nan 8.380 nan 0.000 0.451 79 D N -0.463 119.989 120.400 0.087 0.000 2.192 79 D HA 0.051 4.774 4.640 0.138 0.000 0.246 79 D C 0.091 176.471 176.300 0.135 0.000 1.042 79 D CA -0.558 53.494 54.000 0.087 0.000 0.847 79 D CB 1.411 42.222 40.800 0.019 0.000 1.186 79 D HN -0.091 nan 8.370 nan 0.000 0.461 80 F N 3.951 123.908 119.950 0.012 0.000 2.216 80 F HA -0.128 4.491 4.527 0.152 0.000 0.300 80 F C 2.327 178.117 175.800 -0.016 0.000 1.085 80 F CA 2.161 60.172 58.000 0.018 0.000 1.326 80 F CB -0.236 38.769 39.000 0.008 0.000 1.027 80 F HN 0.509 nan 8.300 nan 0.000 0.497 81 K N -0.141 120.219 120.400 -0.066 0.000 2.127 81 K HA -0.229 4.174 4.320 0.138 0.000 0.208 81 K C 1.903 178.328 176.600 -0.292 0.000 1.047 81 K CA 2.297 58.456 56.287 -0.214 0.000 0.927 81 K CB -2.028 30.378 32.500 -0.157 0.000 0.716 81 K HN 0.467 nan 8.250 nan 0.000 0.450 82 T N 0.568 114.973 114.554 -0.247 0.000 2.833 82 T HA -0.097 4.336 4.350 0.138 0.000 0.269 82 T C 2.096 176.705 174.700 -0.151 0.000 1.054 82 T CA 1.295 63.215 62.100 -0.301 0.000 1.135 82 T CB -0.315 68.295 68.868 -0.429 0.000 0.869 82 T HN 0.261 nan 8.240 nan 0.000 0.466 83 V N 2.409 122.251 119.914 -0.120 0.000 2.261 83 V HA -0.207 3.996 4.120 0.138 0.000 0.246 83 V C 2.608 178.580 176.094 -0.202 0.000 1.047 83 V CA 1.575 63.810 62.300 -0.109 0.000 1.015 83 V CB -0.616 31.028 31.823 -0.299 0.000 0.642 83 V HN 0.485 nan 8.190 nan 0.000 0.446 84 M N 0.127 119.512 119.600 -0.359 0.000 2.213 84 M HA -0.155 4.407 4.480 0.138 0.000 0.263 84 M C 2.095 178.271 176.300 -0.207 0.000 1.062 84 M CA 1.823 56.955 55.300 -0.280 0.000 1.105 84 M CB -1.424 30.976 32.600 -0.334 0.000 1.385 84 M HN 0.310 nan 8.290 nan 0.000 0.417 85 K N 1.161 121.420 120.400 -0.234 0.000 2.057 85 K HA -0.019 4.384 4.320 0.138 0.000 0.207 85 K C 2.085 178.626 176.600 -0.099 0.000 1.049 85 K CA 1.765 57.919 56.287 -0.222 0.000 0.931 85 K CB -0.361 31.920 32.500 -0.365 0.000 0.714 85 K HN 0.258 nan 8.250 nan 0.000 0.440 86 A N 0.994 123.793 122.820 -0.035 0.000 1.933 86 A HA -0.190 4.213 4.320 0.138 0.000 0.218 86 A C 2.109 179.724 177.584 0.051 0.000 1.175 86 A CA 1.839 53.918 52.037 0.069 0.000 0.628 86 A CB -0.560 18.546 19.000 0.176 0.000 0.814 86 A HN 0.410 nan 8.150 nan 0.000 0.444 87 K N -0.317 120.086 120.400 0.006 0.000 2.057 87 K HA -0.070 4.333 4.320 0.138 0.000 0.206 87 K C 2.184 178.791 176.600 0.013 0.000 1.050 87 K CA 1.167 57.459 56.287 0.009 0.000 0.935 87 K CB -0.323 32.168 32.500 -0.015 0.000 0.715 87 K HN 0.355 nan 8.250 nan 0.000 0.439 88 A N 0.766 123.574 122.820 -0.020 0.000 1.877 88 A HA -0.111 4.292 4.320 0.138 0.000 0.216 88 A C 2.251 179.839 177.584 0.006 0.000 1.186 88 A CA 1.628 53.648 52.037 -0.027 0.000 0.620 88 A CB -0.709 18.242 19.000 -0.082 0.000 0.822 88 A HN 0.173 nan 8.150 nan 0.000 0.443 89 V N 0.744 120.680 119.914 0.037 0.000 2.287 89 V HA -0.297 3.906 4.120 0.138 0.000 0.248 89 V C 2.443 178.683 176.094 0.243 0.000 1.053 89 V CA 2.450 64.848 62.300 0.163 0.000 1.027 89 V CB -1.135 30.821 31.823 0.221 0.000 0.646 89 V HN 0.757 nan 8.190 nan 0.000 0.447 90 N N 0.306 119.100 118.700 0.157 0.000 2.069 90 N HA -0.195 4.628 4.740 0.138 0.000 0.191 90 N C 1.508 177.093 175.510 0.125 0.000 1.031 90 N CA 1.878 55.010 53.050 0.137 0.000 0.852 90 N CB -0.216 38.328 38.487 0.095 0.000 1.018 90 N HN 0.457 nan 8.380 nan 0.000 0.423 91 D N -0.592 119.866 120.400 0.096 0.000 2.117 91 D HA -0.084 4.639 4.640 0.138 0.000 0.198 91 D C 2.002 178.364 176.300 0.103 0.000 0.982 91 D CA 0.750 54.797 54.000 0.079 0.000 0.828 91 D CB -0.672 40.157 40.800 0.050 0.000 0.967 91 D HN 0.354 nan 8.370 nan 0.000 0.464 92 c N 1.135 119.809 118.600 0.123 0.000 2.429 92 c HA -0.024 4.628 4.570 0.138 0.000 0.277 92 c C 2.924 177.198 174.090 0.306 0.000 1.262 92 c CA 0.710 57.136 56.329 0.161 0.000 1.733 92 c CB -0.969 41.561 42.510 0.035 0.000 2.010 92 c HN 0.365 nan 8.230 nan 0.000 0.483 93 A N 1.374 124.415 122.820 0.367 0.000 1.883 93 A HA -0.217 4.186 4.320 0.138 0.000 0.217 93 A C 1.917 179.578 177.584 0.129 0.000 1.186 93 A CA 2.090 54.255 52.037 0.213 0.000 0.624 93 A CB -0.669 18.396 19.000 0.110 0.000 0.822 93 A HN 0.664 nan 8.150 nan 0.000 0.444 94 N N -0.580 118.189 118.700 0.115 0.000 2.223 94 N HA -0.178 4.645 4.740 0.138 0.000 0.185 94 N C 1.883 177.444 175.510 0.084 0.000 1.016 94 N CA 1.503 54.602 53.050 0.082 0.000 0.863 94 N CB -0.379 38.149 38.487 0.069 0.000 0.983 94 N HN 0.802 nan 8.380 nan 0.000 0.429 95 Q N 0.794 120.658 119.800 0.106 0.000 2.123 95 Q HA -0.071 4.352 4.340 0.138 0.000 0.199 95 Q C 1.794 177.872 176.000 0.132 0.000 0.966 95 Q CA 1.279 57.144 55.803 0.103 0.000 0.845 95 Q CB 0.318 29.116 28.738 0.100 0.000 0.907 95 Q HN 0.308 nan 8.270 nan 0.000 0.439 96 V N -2.748 117.272 119.914 0.177 0.000 3.307 96 V HA 0.179 4.382 4.120 0.138 0.000 0.253 96 V C 0.446 176.659 176.094 0.198 0.000 1.149 96 V CA 0.107 62.560 62.300 0.255 0.000 1.112 96 V CB -0.541 31.466 31.823 0.307 0.000 0.777 96 V HN 0.150 nan 8.190 nan 0.000 0.464 97 N N 1.451 120.217 118.700 0.111 0.000 2.454 97 N HA 0.409 5.232 4.740 0.138 0.000 0.260 97 N C 1.217 176.744 175.510 0.030 0.000 1.218 97 N CA 1.035 54.117 53.050 0.053 0.000 0.904 97 N CB 0.675 39.173 38.487 0.020 0.000 1.065 97 N HN 0.656 nan 8.380 nan 0.000 0.462 98 G N 1.109 109.914 108.800 0.008 0.000 2.241 98 G HA2 -0.330 3.713 3.960 0.138 0.000 0.244 98 G HA3 -0.330 3.713 3.960 0.138 0.000 0.244 98 G C 0.748 175.598 174.900 -0.083 0.000 0.998 98 G CA 0.294 45.378 45.100 -0.027 0.000 0.621 98 G HN 0.704 nan 8.290 nan 0.000 0.519 99 A N -0.953 121.789 122.820 -0.131 0.000 2.169 99 A HA 0.655 5.058 4.320 0.138 0.000 0.210 99 A C 0.516 177.649 177.584 -0.753 0.000 1.168 99 A CA 0.978 52.757 52.037 -0.429 0.000 0.813 99 A CB 0.214 18.899 19.000 -0.526 0.000 0.861 99 A HN 0.839 nan 8.150 nan 0.000 0.481 100 Y N -1.091 119.211 120.300 0.003 0.000 2.541 100 Y HA 0.334 4.966 4.550 0.136 0.000 0.350 100 Y C -2.147 173.748 175.900 -0.008 0.000 1.075 100 Y CA -1.793 56.309 58.100 0.002 0.000 1.302 100 Y CB 1.160 39.627 38.460 0.011 0.000 1.094 100 Y HN 0.092 nan 8.280 nan 0.000 0.579 101 P HA -0.167 nan 4.420 nan 0.000 0.218 101 P C 0.055 177.386 177.300 0.050 0.000 1.148 101 P CA 1.333 64.457 63.100 0.040 0.000 0.822 101 P CB 0.301 32.011 31.700 0.015 0.000 0.784 102 D N -1.048 119.398 120.400 0.076 0.000 2.348 102 D HA 0.036 4.759 4.640 0.138 0.000 0.253 102 D C 1.502 177.830 176.300 0.047 0.000 1.161 102 D CA -0.385 53.647 54.000 0.053 0.000 0.876 102 D CB 0.714 41.549 40.800 0.057 0.000 1.160 102 D HN -0.033 nan 8.370 nan 0.000 0.459 103 R N 2.232 122.742 120.500 0.017 0.000 2.120 103 R HA -0.108 4.315 4.340 0.138 0.000 0.234 103 R C 1.519 177.817 176.300 -0.003 0.000 1.123 103 R CA 1.173 57.272 56.100 -0.002 0.000 0.975 103 R CB -0.923 29.365 30.300 -0.020 0.000 0.866 103 R HN 0.426 nan 8.270 nan 0.000 0.446 104 c N 1.365 119.967 118.600 0.003 0.000 2.453 104 c HA -0.012 4.641 4.570 0.138 0.000 0.277 104 c C 1.997 176.074 174.090 -0.022 0.000 1.262 104 c CA 0.602 56.929 56.329 -0.003 0.000 1.718 104 c CB -0.704 41.808 42.510 0.003 0.000 2.031 104 c HN 0.519 nan 8.230 nan 0.000 0.480 105 D N 0.900 121.289 120.400 -0.018 0.000 2.117 105 D HA -0.110 4.613 4.640 0.138 0.000 0.197 105 D C 1.946 178.117 176.300 -0.215 0.000 0.987 105 D CA 0.907 54.856 54.000 -0.085 0.000 0.829 105 D CB -0.626 40.201 40.800 0.045 0.000 0.961 105 D HN 0.345 nan 8.370 nan 0.000 0.460 106 L N 0.660 121.847 121.223 -0.060 0.000 2.012 106 L HA -0.156 4.267 4.340 0.138 0.000 0.210 106 L C 1.976 178.826 176.870 -0.033 0.000 1.073 106 L CA 1.390 56.210 54.840 -0.033 0.000 0.748 106 L CB -0.323 41.764 42.059 0.046 0.000 0.891 106 L HN -0.038 nan 8.230 nan 0.000 0.431 107 I N -0.354 120.213 120.570 -0.005 0.000 2.353 107 I HA -0.198 4.055 4.170 0.138 0.000 0.248 107 I C 2.437 178.599 176.117 0.075 0.000 1.119 107 I CA 1.075 62.426 61.300 0.086 0.000 1.417 107 I CB -1.296 36.741 38.000 0.060 0.000 1.078 107 I HN 0.341 nan 8.210 nan 0.000 0.421 108 K N 1.959 122.341 120.400 -0.030 0.000 2.020 108 K HA -0.181 4.222 4.320 0.138 0.000 0.212 108 K C 1.740 178.281 176.600 -0.098 0.000 1.050 108 K CA 1.803 58.050 56.287 -0.067 0.000 0.929 108 K CB -0.408 32.032 32.500 -0.100 0.000 0.714 108 K HN 0.277 nan 8.250 nan 0.000 0.443 109 N N -0.474 118.102 118.700 -0.207 0.000 2.188 109 N HA -0.136 4.686 4.740 0.138 0.000 0.184 109 N C 1.728 177.221 175.510 -0.029 0.000 1.018 109 N CA 1.274 54.199 53.050 -0.208 0.000 0.858 109 N CB -0.288 37.864 38.487 -0.559 0.000 0.989 109 N HN 0.231 nan 8.380 nan 0.000 0.426 110 F N 2.642 122.528 119.950 -0.106 0.000 2.102 110 F HA -0.199 4.402 4.527 0.122 0.000 0.298 110 F C 2.625 178.405 175.800 -0.033 0.000 1.105 110 F CA 1.940 59.917 58.000 -0.038 0.000 1.239 110 F CB -0.876 38.112 39.000 -0.020 0.000 0.991 110 F HN 0.021 nan 8.300 nan 0.000 0.474 111 T N -2.440 112.024 114.554 -0.149 0.000 2.867 111 T HA -0.148 4.285 4.350 0.138 0.000 0.268 111 T C 1.630 176.198 174.700 -0.220 0.000 1.057 111 T CA 1.361 63.299 62.100 -0.271 0.000 1.136 111 T CB -0.682 68.138 68.868 -0.080 0.000 0.874 111 T HN 0.214 nan 8.240 nan 0.000 0.466 112 D N 0.628 120.944 120.400 -0.140 0.000 2.117 112 D HA -0.063 4.660 4.640 0.138 0.000 0.197 112 D C 2.339 178.566 176.300 -0.123 0.000 0.987 112 D CA 0.928 54.862 54.000 -0.110 0.000 0.829 112 D CB -0.913 39.841 40.800 -0.077 0.000 0.961 112 D HN 0.494 nan 8.370 nan 0.000 0.460 113 c N 0.294 118.813 118.600 -0.135 0.000 2.429 113 c HA -0.105 4.547 4.570 0.138 0.000 0.277 113 c C 2.788 176.773 174.090 -0.175 0.000 1.262 113 c CA 0.608 56.867 56.329 -0.116 0.000 1.733 113 c CB -0.910 41.558 42.510 -0.070 0.000 2.010 113 c HN 0.118 nan 8.230 nan 0.000 0.483 114 V N 0.613 120.338 119.914 -0.316 0.000 2.343 114 V HA -0.165 4.038 4.120 0.138 0.000 0.247 114 V C 2.735 178.704 176.094 -0.208 0.000 1.051 114 V CA 2.347 64.457 62.300 -0.317 0.000 1.036 114 V CB -0.865 30.653 31.823 -0.508 0.000 0.654 114 V HN 0.515 nan 8.190 nan 0.000 0.451 115 R N 0.426 120.813 120.500 -0.189 0.000 2.096 115 R HA -0.114 4.309 4.340 0.138 0.000 0.235 115 R C 2.034 178.281 176.300 -0.089 0.000 1.127 115 R CA 1.496 57.517 56.100 -0.132 0.000 0.968 115 R CB -0.208 30.023 30.300 -0.116 0.000 0.861 115 R HN 0.517 nan 8.270 nan 0.000 0.440 116 N N -0.219 118.435 118.700 -0.078 0.000 2.494 116 N HA -0.021 4.802 4.740 0.138 0.000 0.182 116 N C -0.285 175.215 175.510 -0.018 0.000 1.076 116 N CA 0.541 53.566 53.050 -0.041 0.000 0.908 116 N CB 0.278 38.744 38.487 -0.036 0.000 0.967 116 N HN -0.006 nan 8.380 nan 0.000 0.449 117 S N 0.856 116.533 115.700 -0.038 0.000 2.523 117 S HA 0.103 4.656 4.470 0.138 0.000 0.275 117 S C 0.015 174.631 174.600 0.027 0.000 1.281 117 S CA -0.591 57.603 58.200 -0.009 0.000 1.050 117 S CB 0.862 64.031 63.200 -0.052 0.000 0.937 117 S HN 0.230 nan 8.310 nan 0.000 0.492 118 Y N 0.000 120.266 120.300 -0.057 0.000 2.660 118 Y HA 0.000 4.636 4.550 0.144 0.000 0.201 118 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 118 Y CB 0.000 38.437 38.460 -0.039 0.000 1.050 118 Y HN 0.000 nan 8.280 nan 0.000 0.758