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 3rsp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYGNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 1.262 121.470 120.200 0.013 0.000 2.338 2 E HA 0.160 4.511 4.350 0.001 0.000 0.272 2 E C -0.443 176.172 176.600 0.024 0.000 1.029 2 E CA -0.273 56.138 56.400 0.017 0.000 0.872 2 E CB 0.752 30.461 29.700 0.015 0.000 1.015 2 E HN 0.557 nan 8.360 nan 0.000 0.417 3 T N 1.101 115.672 114.554 0.028 0.000 2.813 3 T HA 0.258 4.609 4.350 0.001 0.000 0.297 3 T C 1.186 175.914 174.700 0.047 0.000 1.036 3 T CA -0.128 61.992 62.100 0.032 0.000 1.044 3 T CB 1.486 70.372 68.868 0.030 0.000 0.993 3 T HN 0.516 nan 8.240 nan 0.000 0.535 4 A N 1.670 124.519 122.820 0.049 0.000 1.902 4 A HA 0.165 4.486 4.320 0.001 0.000 0.217 4 A C 2.680 180.324 177.584 0.100 0.000 1.181 4 A CA 1.825 53.905 52.037 0.071 0.000 0.623 4 A CB -1.549 17.484 19.000 0.055 0.000 0.818 4 A HN 1.274 nan 8.150 nan 0.000 0.443 5 A N -0.159 122.700 122.820 0.066 0.000 1.902 5 A HA 0.138 4.459 4.320 0.001 0.000 0.217 5 A C 2.494 180.156 177.584 0.129 0.000 1.181 5 A CA 2.162 54.241 52.037 0.071 0.000 0.623 5 A CB -0.982 18.030 19.000 0.020 0.000 0.818 5 A HN 1.075 nan 8.150 nan 0.000 0.443 6 A N -0.456 122.419 122.820 0.092 0.000 1.930 6 A HA -0.117 4.203 4.320 0.001 0.000 0.217 6 A C 2.116 179.753 177.584 0.090 0.000 1.175 6 A CA 1.868 53.955 52.037 0.083 0.000 0.627 6 A CB -0.400 18.630 19.000 0.050 0.000 0.815 6 A HN 0.557 nan 8.150 nan 0.000 0.443 7 K N -1.421 119.036 120.400 0.094 0.000 2.097 7 K HA -0.143 4.178 4.320 0.001 0.000 0.205 7 K C 1.759 178.410 176.600 0.085 0.000 1.050 7 K CA 1.517 57.844 56.287 0.067 0.000 0.938 7 K CB -0.317 32.224 32.500 0.069 0.000 0.718 7 K HN 0.407 nan 8.250 nan 0.000 0.442 8 F N 2.243 122.228 119.950 0.058 0.000 2.134 8 F HA -0.159 4.368 4.527 0.001 0.000 0.299 8 F C 1.762 177.621 175.800 0.098 0.000 1.097 8 F CA 1.723 59.809 58.000 0.143 0.000 1.264 8 F CB -0.019 39.062 39.000 0.135 0.000 1.001 8 F HN 0.126 nan 8.300 nan 0.000 0.479 9 E N 0.007 120.364 120.200 0.262 0.000 2.038 9 E HA -0.283 4.068 4.350 0.001 0.000 0.195 9 E C 2.353 178.951 176.600 -0.005 0.000 1.000 9 E CA 1.496 57.989 56.400 0.155 0.000 0.803 9 E CB -0.341 29.450 29.700 0.151 0.000 0.750 9 E HN 0.376 nan 8.360 nan 0.000 0.448 10 R N 0.879 121.364 120.500 -0.026 0.000 2.073 10 R HA -0.186 4.155 4.340 0.001 0.000 0.234 10 R C 2.194 178.398 176.300 -0.160 0.000 1.134 10 R CA 1.747 57.809 56.100 -0.063 0.000 0.952 10 R CB 0.025 30.295 30.300 -0.050 0.000 0.850 10 R HN 0.221 nan 8.270 nan 0.000 0.433 11 Q N -1.475 118.113 119.800 -0.352 0.000 2.245 11 Q HA -0.086 4.254 4.340 0.001 0.000 0.201 11 Q C 1.112 176.481 176.000 -1.051 0.000 0.955 11 Q CA 0.852 56.237 55.803 -0.697 0.000 0.870 11 Q CB 0.347 28.494 28.738 -0.984 0.000 0.945 11 Q HN 0.597 nan 8.270 nan 0.000 0.461 12 H N -1.753 116.992 119.070 -0.541 0.000 3.046 12 H HA 0.243 4.800 4.556 0.001 0.000 0.262 12 H C 0.192 175.363 175.328 -0.262 0.000 1.044 12 H CA 0.041 55.710 56.048 -0.632 0.000 1.209 12 H CB 0.824 29.982 29.762 -1.007 0.000 1.507 12 H HN 0.104 nan 8.280 nan 0.000 0.507 13 M N 1.422 121.014 119.600 -0.014 0.000 2.209 13 M HA 0.195 4.675 4.480 0.001 0.000 0.355 13 M C -0.425 175.934 176.300 0.097 0.000 1.171 13 M CA -0.187 55.154 55.300 0.068 0.000 1.069 13 M CB 1.520 34.173 32.600 0.089 0.000 1.622 13 M HN -0.029 nan 8.290 nan 0.000 0.459 14 D N 1.147 121.577 120.400 0.049 0.000 2.517 14 D HA 0.299 4.939 4.640 0.001 0.000 0.263 14 D C -0.062 176.293 176.300 0.091 0.000 1.233 14 D CA -0.058 53.963 54.000 0.036 0.000 0.849 14 D CB 0.708 41.501 40.800 -0.011 0.000 1.261 14 D HN 0.423 nan 8.370 nan 0.000 0.516 15 S N -0.293 115.456 115.700 0.082 0.000 2.603 15 S HA -0.074 4.397 4.470 0.001 0.000 0.220 15 S C 1.879 176.530 174.600 0.085 0.000 0.967 15 S CA 0.553 58.808 58.200 0.091 0.000 0.920 15 S CB 0.110 63.351 63.200 0.068 0.000 0.773 15 S HN 0.529 nan 8.310 nan 0.000 0.529 16 S N 0.522 116.270 115.700 0.080 0.000 2.522 16 S HA 0.059 4.530 4.470 0.001 0.000 0.227 16 S C 0.779 175.414 174.600 0.059 0.000 0.986 16 S CA 0.246 58.480 58.200 0.056 0.000 0.929 16 S CB -0.062 63.159 63.200 0.035 0.000 0.769 16 S HN 0.328 nan 8.310 nan 0.000 0.529 17 T N 0.458 115.072 114.554 0.100 0.000 2.916 17 T HA 0.536 4.886 4.350 0.001 0.000 0.292 17 T C 0.938 175.626 174.700 -0.018 0.000 1.064 17 T CA -0.054 62.065 62.100 0.031 0.000 1.011 17 T CB 1.878 70.746 68.868 -0.000 0.000 1.152 17 T HN 0.230 nan 8.240 nan 0.000 0.510 18 S N 1.353 116.976 115.700 -0.128 0.000 2.478 18 S HA 0.617 5.087 4.470 0.001 0.000 0.222 18 S C 0.655 175.038 174.600 -0.362 0.000 1.008 18 S CA 0.295 58.407 58.200 -0.147 0.000 0.928 18 S CB -0.039 63.103 63.200 -0.096 0.000 0.781 18 S HN 1.267 nan 8.310 nan 0.000 0.518 19 A N 0.087 122.544 122.820 -0.606 0.000 2.549 19 A HA 0.722 5.043 4.320 0.001 0.000 0.291 19 A C -0.834 176.309 177.584 -0.735 0.000 1.034 19 A CA -0.519 51.026 52.037 -0.820 0.000 0.655 19 A CB -0.003 18.772 19.000 -0.376 0.000 1.299 19 A HN 1.047 nan 8.150 nan 0.000 0.427 20 A N 0.466 122.844 122.820 -0.736 0.000 2.450 20 A HA 0.543 4.863 4.320 0.001 0.000 0.255 20 A C 0.982 178.387 177.584 -0.297 0.000 1.096 20 A CA 0.503 52.140 52.037 -0.668 0.000 0.778 20 A CB -0.255 18.320 19.000 -0.707 0.000 1.031 20 A HN 1.702 nan 8.150 nan 0.000 0.494 21 S N 0.993 116.593 115.700 -0.167 0.000 2.502 21 S HA 0.200 4.671 4.470 0.001 0.000 0.215 21 S C 0.833 175.412 174.600 -0.035 0.000 1.009 21 S CA 0.382 58.529 58.200 -0.088 0.000 0.908 21 S CB -0.040 63.123 63.200 -0.062 0.000 0.801 21 S HN 1.093 nan 8.310 nan 0.000 0.505 22 S N 1.368 117.071 115.700 0.004 0.000 2.599 22 S HA 0.467 4.938 4.470 0.001 0.000 0.294 22 S C 0.878 175.514 174.600 0.060 0.000 1.094 22 S CA -0.037 58.183 58.200 0.033 0.000 0.931 22 S CB 1.797 65.026 63.200 0.048 0.000 1.093 22 S HN 0.196 nan 8.310 nan 0.000 0.488 23 S N 2.207 117.937 115.700 0.050 0.000 2.555 23 S HA 0.018 4.488 4.470 0.001 0.000 0.230 23 S C 0.902 175.553 174.600 0.085 0.000 0.978 23 S CA 0.443 58.681 58.200 0.063 0.000 0.934 23 S CB -0.548 62.679 63.200 0.045 0.000 0.766 23 S HN 0.712 nan 8.310 nan 0.000 0.533 24 N N 0.298 119.046 118.700 0.080 0.000 2.336 24 N HA 0.119 4.860 4.740 0.001 0.000 0.189 24 N C 0.907 176.460 175.510 0.071 0.000 1.113 24 N CA 0.154 53.245 53.050 0.068 0.000 0.858 24 N CB -0.310 38.199 38.487 0.037 0.000 0.970 24 N HN 0.584 nan 8.380 nan 0.000 0.471 25 Y N 1.344 121.630 120.300 -0.023 0.000 2.102 25 Y HA -0.346 4.204 4.550 0.001 0.000 0.280 25 Y C 2.310 178.159 175.900 -0.084 0.000 1.178 25 Y CA 1.686 59.751 58.100 -0.059 0.000 1.146 25 Y CB -0.461 37.967 38.460 -0.054 0.000 0.968 25 Y HN 0.048 nan 8.280 nan 0.000 0.504 26 c N 0.726 119.367 118.600 0.068 0.000 2.446 26 c HA -0.160 4.411 4.570 0.001 0.000 0.277 26 c C 2.501 176.498 174.090 -0.154 0.000 1.275 26 c CA 1.210 57.502 56.329 -0.062 0.000 1.727 26 c CB -1.352 41.218 42.510 0.100 0.000 2.010 26 c HN 0.636 nan 8.230 nan 0.000 0.486 27 N N 0.716 119.412 118.700 -0.007 0.000 2.166 27 N HA -0.141 4.600 4.740 0.001 0.000 0.186 27 N C 1.762 177.224 175.510 -0.081 0.000 1.019 27 N CA 1.355 54.427 53.050 0.036 0.000 0.856 27 N CB -0.433 38.099 38.487 0.076 0.000 0.993 27 N HN 0.613 nan 8.380 nan 0.000 0.426 28 Q N -0.356 119.351 119.800 -0.155 0.000 2.083 28 Q HA 0.137 4.477 4.340 0.001 0.000 0.198 28 Q C 2.032 177.858 176.000 -0.291 0.000 0.969 28 Q CA 0.976 56.662 55.803 -0.195 0.000 0.838 28 Q CB 0.036 28.647 28.738 -0.211 0.000 0.900 28 Q HN 0.265 nan 8.270 nan 0.000 0.436 29 M N -0.644 118.662 119.600 -0.490 0.000 2.200 29 M HA -0.067 4.413 4.480 0.001 0.000 0.265 29 M C 1.885 178.003 176.300 -0.302 0.000 1.066 29 M CA 1.153 56.108 55.300 -0.575 0.000 1.127 29 M CB -0.488 31.393 32.600 -1.198 0.000 1.379 29 M HN 0.324 nan 8.290 nan 0.000 0.420 30 M N -0.038 119.412 119.600 -0.251 0.000 2.213 30 M HA -0.180 4.301 4.480 0.001 0.000 0.263 30 M C 2.061 178.285 176.300 -0.127 0.000 1.062 30 M CA 1.468 56.655 55.300 -0.188 0.000 1.105 30 M CB -1.184 31.147 32.600 -0.448 0.000 1.385 30 M HN 0.281 nan 8.290 nan 0.000 0.417 31 K N 0.348 120.674 120.400 -0.122 0.000 2.044 31 K HA -0.094 4.227 4.320 0.001 0.000 0.204 31 K C 2.092 178.641 176.600 -0.085 0.000 1.049 31 K CA 1.658 57.898 56.287 -0.079 0.000 0.945 31 K CB 0.051 32.515 32.500 -0.061 0.000 0.724 31 K HN 0.332 nan 8.250 nan 0.000 0.440 32 S N 0.247 115.879 115.700 -0.113 0.000 2.447 32 S HA -0.011 4.460 4.470 0.001 0.000 0.233 32 S C 1.550 176.100 174.600 -0.084 0.000 1.006 32 S CA 0.364 58.504 58.200 -0.101 0.000 0.957 32 S CB -0.060 63.069 63.200 -0.119 0.000 0.773 32 S HN 0.214 nan 8.310 nan 0.000 0.507 33 R N 1.484 121.936 120.500 -0.080 0.000 2.334 33 R HA 0.251 4.591 4.340 0.001 0.000 0.220 33 R C -0.142 176.124 176.300 -0.057 0.000 0.917 33 R CA 0.051 56.120 56.100 -0.052 0.000 1.073 33 R CB -0.927 29.372 30.300 -0.001 0.000 1.056 33 R HN 0.438 nan 8.270 nan 0.000 0.506 34 N N 0.487 119.151 118.700 -0.059 0.000 2.776 34 N HA -0.171 4.569 4.740 0.001 0.000 0.249 34 N C 0.245 175.717 175.510 -0.062 0.000 1.111 34 N CA 0.568 53.584 53.050 -0.055 0.000 0.711 34 N CB -1.621 36.838 38.487 -0.046 0.000 1.065 34 N HN 0.287 nan 8.380 nan 0.000 0.556 35 L N -0.394 120.787 121.223 -0.070 0.000 2.628 35 L HA 0.121 4.462 4.340 0.001 0.000 0.229 35 L C 1.567 178.407 176.870 -0.051 0.000 1.137 35 L CA 1.084 55.879 54.840 -0.076 0.000 0.909 35 L CB 0.066 42.058 42.059 -0.112 0.000 1.137 35 L HN 0.283 nan 8.230 nan 0.000 0.470 36 T N -5.799 108.726 114.554 -0.048 0.000 3.200 36 T HA 0.167 4.518 4.350 0.001 0.000 0.284 36 T C 1.271 175.907 174.700 -0.108 0.000 1.009 36 T CA -0.453 61.619 62.100 -0.047 0.000 0.907 36 T CB 0.389 69.257 68.868 0.000 0.000 1.120 36 T HN 0.026 nan 8.240 nan 0.000 0.534 37 K N 1.584 121.927 120.400 -0.094 0.000 1.965 37 K HA -0.087 4.233 4.320 0.001 0.000 0.214 37 K C 1.500 178.018 176.600 -0.137 0.000 1.046 37 K CA 2.055 58.286 56.287 -0.093 0.000 0.944 37 K CB -0.056 32.409 32.500 -0.058 0.000 0.726 37 K HN 0.342 nan 8.250 nan 0.000 0.441 38 D N -0.029 120.298 120.400 -0.120 0.000 2.162 38 D HA -0.071 4.569 4.640 0.001 0.000 0.205 38 D C 1.160 177.294 176.300 -0.277 0.000 0.964 38 D CA 0.891 54.824 54.000 -0.111 0.000 0.847 38 D CB 0.233 41.013 40.800 -0.032 0.000 0.988 38 D HN 0.254 nan 8.370 nan 0.000 0.480 39 R N -0.346 119.998 120.500 -0.259 0.000 2.810 39 R HA 0.373 4.714 4.340 0.001 0.000 0.266 39 R C -1.493 174.693 176.300 -0.189 0.000 1.061 39 R CA -0.633 55.289 56.100 -0.296 0.000 0.943 39 R CB 0.699 30.956 30.300 -0.072 0.000 1.237 39 R HN -0.077 nan 8.270 nan 0.000 0.459 40 c N 1.840 120.372 118.600 -0.114 0.000 2.373 40 c HA 0.339 4.910 4.570 0.001 0.000 0.354 40 c C 0.559 174.687 174.090 0.063 0.000 1.249 40 c CA -0.461 55.869 56.329 0.002 0.000 1.784 40 c CB -0.225 42.269 42.510 -0.028 0.000 2.408 40 c HN 0.660 nan 8.230 nan 0.000 0.542 41 K N 5.275 125.738 120.400 0.104 0.000 2.447 41 K HA 0.076 4.396 4.320 0.001 0.000 0.281 41 K C -1.186 175.511 176.600 0.162 0.000 1.031 41 K CA -0.758 55.576 56.287 0.079 0.000 1.019 41 K CB 0.890 33.399 32.500 0.016 0.000 0.918 41 K HN 0.395 nan 8.250 nan 0.000 0.476 42 P HA -0.098 nan 4.420 nan 0.000 0.216 42 P C -0.212 177.185 177.300 0.160 0.000 1.153 42 P CA 0.685 63.852 63.100 0.111 0.000 0.848 42 P CB 0.281 32.015 31.700 0.057 0.000 0.787 43 V N -0.460 119.521 119.914 0.111 0.000 2.841 43 V HA 0.542 4.663 4.120 0.001 0.000 0.310 43 V C -0.802 175.287 176.094 -0.007 0.000 1.090 43 V CA -0.580 61.768 62.300 0.079 0.000 0.930 43 V CB 1.893 33.754 31.823 0.063 0.000 1.014 43 V HN 0.023 nan 8.190 nan 0.000 0.425 44 N N 0.959 119.608 118.700 -0.086 0.000 2.431 44 N HA 0.563 5.304 4.740 0.001 0.000 0.275 44 N C -1.278 174.017 175.510 -0.357 0.000 1.091 44 N CA -0.275 52.621 53.050 -0.257 0.000 0.922 44 N CB 2.386 40.622 38.487 -0.420 0.000 1.666 44 N HN 0.636 nan 8.380 nan 0.000 0.484 45 T N 2.429 116.683 114.554 -0.500 0.000 2.823 45 T HA 0.535 4.885 4.350 0.001 0.000 0.279 45 T C -0.957 173.338 174.700 -0.676 0.000 0.998 45 T CA -0.168 61.589 62.100 -0.571 0.000 0.994 45 T CB 0.260 68.570 68.868 -0.930 0.000 0.960 45 T HN 0.245 nan 8.240 nan 0.000 0.448 46 F N 1.566 121.363 119.950 -0.254 0.000 2.443 46 F HA 0.582 5.109 4.527 0.001 0.000 0.335 46 F C 0.059 175.640 175.800 -0.366 0.000 1.104 46 F CA -0.980 56.857 58.000 -0.272 0.000 1.013 46 F CB 1.453 40.344 39.000 -0.182 0.000 1.136 46 F HN 0.173 nan 8.300 nan 0.000 0.470 47 V N 3.224 123.053 119.914 -0.142 0.000 2.398 47 V HA 0.247 4.368 4.120 0.001 0.000 0.286 47 V C -0.246 175.738 176.094 -0.183 0.000 1.026 47 V CA -0.834 61.394 62.300 -0.120 0.000 0.868 47 V CB 1.102 32.948 31.823 0.037 0.000 0.982 47 V HN 0.639 nan 8.190 nan 0.000 0.443 48 H N 4.422 123.532 119.070 0.067 0.000 2.565 48 H HA 0.519 5.075 4.556 0.001 0.000 0.231 48 H C -0.362 174.989 175.328 0.038 0.000 1.692 48 H CA -0.210 55.863 56.048 0.042 0.000 1.269 48 H CB 0.464 30.223 29.762 -0.005 0.000 1.615 48 H HN 0.644 nan 8.280 nan 0.000 0.554 49 E N 0.692 120.964 120.200 0.119 0.000 2.449 49 E HA 0.188 4.539 4.350 0.001 0.000 0.278 49 E C -0.143 176.506 176.600 0.081 0.000 0.992 49 E CA -0.764 55.691 56.400 0.092 0.000 0.807 49 E CB 1.816 31.565 29.700 0.083 0.000 1.350 49 E HN 0.390 nan 8.360 nan 0.000 0.462 50 S N 0.067 115.807 115.700 0.066 0.000 2.593 50 S HA 0.066 4.537 4.470 0.001 0.000 0.269 50 S C 1.193 175.833 174.600 0.066 0.000 1.334 50 S CA -0.513 57.722 58.200 0.059 0.000 1.015 50 S CB 0.646 63.873 63.200 0.045 0.000 0.912 50 S HN 0.540 nan 8.310 nan 0.000 0.541 51 L N 2.437 123.699 121.223 0.065 0.000 2.012 51 L HA 0.027 4.368 4.340 0.001 0.000 0.210 51 L C 2.613 179.512 176.870 0.049 0.000 1.073 51 L CA 2.475 57.359 54.840 0.073 0.000 0.748 51 L CB -1.617 40.483 42.059 0.068 0.000 0.891 51 L HN 0.955 nan 8.230 nan 0.000 0.431 52 A N -0.871 121.970 122.820 0.035 0.000 1.908 52 A HA -0.239 4.081 4.320 0.001 0.000 0.218 52 A C 1.995 179.589 177.584 0.016 0.000 1.181 52 A CA 1.980 54.029 52.037 0.020 0.000 0.627 52 A CB -0.880 18.131 19.000 0.019 0.000 0.818 52 A HN 0.544 nan 8.150 nan 0.000 0.445 53 D N -0.566 119.851 120.400 0.028 0.000 2.178 53 D HA -0.066 4.575 4.640 0.001 0.000 0.202 53 D C 1.999 178.312 176.300 0.021 0.000 0.974 53 D CA 1.197 55.213 54.000 0.026 0.000 0.841 53 D CB -0.217 40.606 40.800 0.038 0.000 0.953 53 D HN 0.237 nan 8.370 nan 0.000 0.478 54 V N 0.611 120.549 119.914 0.040 0.000 2.379 54 V HA -0.202 3.919 4.120 0.001 0.000 0.245 54 V C 2.368 178.444 176.094 -0.029 0.000 1.044 54 V CA 1.355 63.681 62.300 0.045 0.000 1.036 54 V CB -0.467 31.435 31.823 0.133 0.000 0.664 54 V HN 0.171 nan 8.190 nan 0.000 0.453 55 Q N 0.092 119.869 119.800 -0.038 0.000 2.135 55 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 55 Q C 2.336 178.270 176.000 -0.109 0.000 0.981 55 Q CA 1.710 57.456 55.803 -0.095 0.000 0.856 55 Q CB -0.419 28.283 28.738 -0.060 0.000 0.902 55 Q HN 0.673 nan 8.270 nan 0.000 0.425 56 A N 0.274 123.051 122.820 -0.072 0.000 2.070 56 A HA -0.102 4.218 4.320 0.001 0.000 0.220 56 A C 2.205 179.712 177.584 -0.129 0.000 1.159 56 A CA 0.877 52.868 52.037 -0.078 0.000 0.656 56 A CB -0.402 18.576 19.000 -0.036 0.000 0.800 56 A HN 0.216 nan 8.150 nan 0.000 0.453 57 V N -0.851 118.981 119.914 -0.137 0.000 2.594 57 V HA -0.308 3.813 4.120 0.001 0.000 0.253 57 V C 2.325 178.260 176.094 -0.265 0.000 1.069 57 V CA 1.792 63.990 62.300 -0.170 0.000 1.082 57 V CB -1.151 30.604 31.823 -0.112 0.000 0.680 57 V HN 0.724 nan 8.190 nan 0.000 0.469 58 c N -0.016 118.372 118.600 -0.354 0.000 2.430 58 c HA -0.053 4.518 4.570 0.001 0.000 0.288 58 c C 2.357 176.037 174.090 -0.682 0.000 1.448 58 c CA 1.079 57.016 56.329 -0.653 0.000 1.784 58 c CB -1.373 40.839 42.510 -0.498 0.000 1.776 58 c HN 0.572 nan 8.230 nan 0.000 0.547 59 S N -0.587 114.906 115.700 -0.344 0.000 2.593 59 S HA 0.112 4.582 4.470 0.001 0.000 0.236 59 S C 0.766 175.298 174.600 -0.113 0.000 0.991 59 S CA -0.174 57.916 58.200 -0.183 0.000 0.963 59 S CB 0.199 63.350 63.200 -0.082 0.000 0.865 59 S HN 0.697 nan 8.310 nan 0.000 0.488 60 Q N 1.199 120.882 119.800 -0.195 0.000 3.028 60 Q HA 0.357 4.698 4.340 0.001 0.000 0.204 60 Q C -0.006 175.947 176.000 -0.078 0.000 1.155 60 Q CA -0.667 54.886 55.803 -0.415 0.000 0.447 60 Q CB 0.090 28.272 28.738 -0.925 0.000 5.412 60 Q HN -0.065 nan 8.270 nan 0.000 0.322 61 K N 2.217 122.533 120.400 -0.140 0.000 2.338 61 K HA 0.041 4.362 4.320 0.001 0.000 0.290 61 K C -0.603 176.016 176.600 0.030 0.000 1.069 61 K CA 0.207 56.553 56.287 0.099 0.000 0.941 61 K CB -0.043 32.545 32.500 0.147 0.000 1.023 61 K HN 0.375 nan 8.250 nan 0.000 0.477 62 N N 4.080 122.767 118.700 -0.022 0.000 2.442 62 N HA 0.173 4.914 4.740 0.001 0.000 0.265 62 N C -0.735 174.628 175.510 -0.244 0.000 1.138 62 N CA -0.289 52.555 53.050 -0.343 0.000 0.956 62 N CB 0.520 38.870 38.487 -0.228 0.000 1.067 62 N HN 0.364 nan 8.380 nan 0.000 0.474 63 V N 0.405 120.136 119.914 -0.306 0.000 3.160 63 V HA 0.834 4.954 4.120 0.001 0.000 0.310 63 V C -0.203 175.784 176.094 -0.179 0.000 1.181 63 V CA -1.196 60.994 62.300 -0.184 0.000 1.047 63 V CB 0.965 32.706 31.823 -0.136 0.000 1.068 63 V HN 0.654 nan 8.190 nan 0.000 0.441 64 A N 0.281 123.032 122.820 -0.114 0.000 2.351 64 A HA 0.647 4.968 4.320 0.001 0.000 0.257 64 A C 0.317 177.854 177.584 -0.078 0.000 1.087 64 A CA -0.157 51.826 52.037 -0.090 0.000 0.798 64 A CB 0.123 19.088 19.000 -0.058 0.000 1.033 64 A HN 1.200 nan 8.150 nan 0.000 0.488 65 c N 1.002 119.568 118.600 -0.057 0.000 2.443 65 c HA 0.273 4.844 4.570 0.001 0.000 0.369 65 c C 1.985 176.071 174.090 -0.008 0.000 1.241 65 c CA -0.591 55.723 56.329 -0.024 0.000 2.413 65 c CB 0.569 43.086 42.510 0.012 0.000 2.451 65 c HN 1.034 nan 8.230 nan 0.000 0.595 66 K N 1.543 121.951 120.400 0.013 0.000 2.152 66 K HA -0.177 4.144 4.320 0.001 0.000 0.206 66 K C 1.486 178.094 176.600 0.012 0.000 1.048 66 K CA 1.911 58.206 56.287 0.015 0.000 0.933 66 K CB -0.175 32.345 32.500 0.033 0.000 0.721 66 K HN 0.781 nan 8.250 nan 0.000 0.447 67 N N -0.539 118.169 118.700 0.014 0.000 2.461 67 N HA -0.033 4.708 4.740 0.001 0.000 0.188 67 N C 1.040 176.546 175.510 -0.007 0.000 1.134 67 N CA 1.161 54.211 53.050 0.000 0.000 0.878 67 N CB 0.509 38.989 38.487 -0.012 0.000 0.972 67 N HN 0.242 nan 8.380 nan 0.000 0.456 68 G N -0.949 107.845 108.800 -0.009 0.000 2.213 68 G HA2 -0.280 3.681 3.960 0.001 0.000 0.236 68 G HA3 -0.280 3.681 3.960 0.001 0.000 0.236 68 G C -0.202 174.687 174.900 -0.018 0.000 0.991 68 G CA 0.057 45.149 45.100 -0.014 0.000 0.629 68 G HN 0.483 nan 8.290 nan 0.000 0.517 69 Q N 0.562 120.353 119.800 -0.016 0.000 2.421 69 Q HA 0.430 4.771 4.340 0.001 0.000 0.255 69 Q C 1.305 177.288 176.000 -0.029 0.000 1.013 69 Q CA 0.919 56.713 55.803 -0.015 0.000 0.895 69 Q CB 0.552 29.285 28.738 -0.008 0.000 1.271 69 Q HN 0.495 nan 8.270 nan 0.000 0.460 70 T N -2.206 112.331 114.554 -0.030 0.000 3.214 70 T HA 0.068 4.418 4.350 0.001 0.000 0.264 70 T C 0.306 174.956 174.700 -0.083 0.000 1.012 70 T CA -0.515 61.548 62.100 -0.062 0.000 0.901 70 T CB -0.210 68.629 68.868 -0.048 0.000 1.070 70 T HN 0.592 nan 8.240 nan 0.000 0.561 71 N N 0.387 119.064 118.700 -0.039 0.000 2.380 71 N HA 0.167 4.908 4.740 0.001 0.000 0.255 71 N C -0.496 174.990 175.510 -0.041 0.000 1.158 71 N CA -0.482 52.584 53.050 0.027 0.000 0.878 71 N CB -0.727 37.846 38.487 0.144 0.000 1.138 71 N HN 0.282 nan 8.380 nan 0.000 0.509 72 c N 0.615 119.066 118.600 -0.248 0.000 2.370 72 c HA 0.579 5.149 4.570 0.001 0.000 0.354 72 c C -0.654 173.097 174.090 -0.565 0.000 1.218 72 c CA -0.339 55.850 56.329 -0.232 0.000 2.154 72 c CB -0.406 42.016 42.510 -0.147 0.000 2.391 72 c HN 0.426 nan 8.230 nan 0.000 0.540 73 Y N 0.776 121.009 120.300 -0.111 0.000 2.457 73 Y HA 0.471 5.022 4.550 0.002 0.000 0.343 73 Y C -0.064 175.752 175.900 -0.141 0.000 0.994 73 Y CA -0.463 57.568 58.100 -0.115 0.000 1.031 73 Y CB 1.233 39.618 38.460 -0.126 0.000 1.246 73 Y HN 0.627 nan 8.280 nan 0.000 0.449 74 Q N 2.093 121.881 119.800 -0.019 0.000 2.282 74 Q HA 0.525 4.866 4.340 0.001 0.000 0.260 74 Q C -0.586 175.385 176.000 -0.048 0.000 0.964 74 Q CA -0.891 54.887 55.803 -0.042 0.000 0.880 74 Q CB 1.308 30.012 28.738 -0.056 0.000 1.286 74 Q HN 0.789 nan 8.270 nan 0.000 0.445 75 S N 3.166 118.865 115.700 -0.001 0.000 2.549 75 S HA 0.032 4.503 4.470 0.001 0.000 0.286 75 S C 0.403 175.097 174.600 0.157 0.000 1.314 75 S CA -0.347 57.856 58.200 0.006 0.000 1.062 75 S CB 0.324 63.561 63.200 0.062 0.000 0.865 75 S HN 0.665 nan 8.310 nan 0.000 0.498 76 Y N 2.298 122.679 120.300 0.135 0.000 2.242 76 Y HA 0.014 4.564 4.550 0.001 0.000 0.291 76 Y C 1.886 177.919 175.900 0.222 0.000 1.137 76 Y CA 0.652 58.834 58.100 0.137 0.000 1.181 76 Y CB -0.978 37.531 38.460 0.082 0.000 0.989 76 Y HN 0.893 nan 8.280 nan 0.000 0.527 77 S N -1.112 114.769 115.700 0.301 0.000 2.739 77 S HA 0.528 4.998 4.470 0.001 0.000 0.306 77 S C 0.106 174.657 174.600 -0.081 0.000 1.115 77 S CA -0.519 57.767 58.200 0.144 0.000 0.985 77 S CB 1.677 64.930 63.200 0.089 0.000 1.133 77 S HN 0.215 nan 8.310 nan 0.000 0.541 78 T N -0.716 113.674 114.554 -0.274 0.000 2.882 78 T HA 0.620 4.970 4.350 0.001 0.000 0.287 78 T C -0.131 174.503 174.700 -0.109 0.000 1.014 78 T CA -0.617 61.276 62.100 -0.345 0.000 1.049 78 T CB 0.026 68.708 68.868 -0.310 0.000 1.001 78 T HN 0.665 nan 8.240 nan 0.000 0.525 79 M N 1.429 120.996 119.600 -0.055 0.000 2.619 79 M HA 0.388 4.868 4.480 0.001 0.000 0.297 79 M C 0.032 176.355 176.300 0.039 0.000 1.229 79 M CA -0.927 54.382 55.300 0.015 0.000 0.860 79 M CB 2.664 35.296 32.600 0.053 0.000 1.741 79 M HN 0.745 nan 8.290 nan 0.000 0.462 80 S N 2.963 118.705 115.700 0.069 0.000 2.455 80 S HA 0.562 5.033 4.470 0.001 0.000 0.278 80 S C -0.661 174.051 174.600 0.188 0.000 1.216 80 S CA -0.565 57.697 58.200 0.102 0.000 1.055 80 S CB -0.395 62.861 63.200 0.092 0.000 0.939 80 S HN 0.531 nan 8.310 nan 0.000 0.494 81 I N 1.860 122.527 120.570 0.162 0.000 3.042 81 I HA 0.741 4.911 4.170 0.001 0.000 0.310 81 I C -0.937 175.265 176.117 0.143 0.000 1.117 81 I CA -0.784 60.599 61.300 0.139 0.000 1.003 81 I CB 2.534 40.580 38.000 0.076 0.000 1.228 81 I HN 0.335 nan 8.210 nan 0.000 0.443 82 T N 1.834 116.456 114.554 0.113 0.000 2.881 82 T HA 0.326 4.677 4.350 0.001 0.000 0.291 82 T C -1.184 173.583 174.700 0.113 0.000 0.990 82 T CA -0.223 61.955 62.100 0.129 0.000 0.976 82 T CB 1.253 70.222 68.868 0.168 0.000 0.970 82 T HN 0.701 nan 8.240 nan 0.000 0.438 83 D N 1.252 121.701 120.400 0.081 0.000 2.175 83 D HA 0.500 5.141 4.640 0.001 0.000 0.248 83 D C -0.799 175.565 176.300 0.107 0.000 1.047 83 D CA -0.428 53.603 54.000 0.052 0.000 0.883 83 D CB 0.805 41.630 40.800 0.041 0.000 1.180 83 D HN 0.508 nan 8.370 nan 0.000 0.438 84 c N 4.483 123.136 118.600 0.088 0.000 2.340 84 c HA 0.653 5.224 4.570 0.001 0.000 0.323 84 c C -0.314 173.891 174.090 0.191 0.000 1.260 84 c CA -0.817 55.591 56.329 0.131 0.000 1.464 84 c CB 0.209 42.738 42.510 0.032 0.000 2.156 84 c HN 0.510 nan 8.230 nan 0.000 0.476 85 R N 1.951 122.632 120.500 0.301 0.000 2.651 85 R HA 0.414 4.755 4.340 0.001 0.000 0.278 85 R C -0.831 175.590 176.300 0.202 0.000 1.010 85 R CA -0.633 55.624 56.100 0.261 0.000 0.896 85 R CB 1.991 32.367 30.300 0.126 0.000 1.211 85 R HN 0.715 nan 8.270 nan 0.000 0.456 86 E N 1.740 121.942 120.200 0.003 0.000 2.398 86 E HA 0.035 4.385 4.350 0.001 0.000 0.263 86 E C 0.180 176.705 176.600 -0.124 0.000 1.046 86 E CA 0.367 56.592 56.400 -0.292 0.000 0.908 86 E CB 0.947 30.481 29.700 -0.276 0.000 0.963 86 E HN 0.522 nan 8.360 nan 0.000 0.431 87 T N -0.938 113.533 114.554 -0.138 0.000 2.897 87 T HA 0.304 4.655 4.350 0.001 0.000 0.278 87 T C 1.351 176.014 174.700 -0.062 0.000 0.981 87 T CA -0.411 61.651 62.100 -0.063 0.000 0.973 87 T CB 1.417 70.260 68.868 -0.042 0.000 1.092 87 T HN 0.475 nan 8.240 nan 0.000 0.543 88 G N 0.117 108.897 108.800 -0.034 0.000 2.450 88 G HA2 -0.141 3.820 3.960 0.001 0.000 0.220 88 G HA3 -0.141 3.820 3.960 0.001 0.000 0.220 88 G C 1.360 176.241 174.900 -0.031 0.000 1.130 88 G CA 0.572 45.656 45.100 -0.026 0.000 0.760 88 G HN 0.678 nan 8.290 nan 0.000 0.557 89 S N -0.314 115.365 115.700 -0.036 0.000 2.671 89 S HA 0.278 4.748 4.470 0.001 0.000 0.220 89 S C 0.884 175.455 174.600 -0.048 0.000 0.951 89 S CA -0.154 58.026 58.200 -0.033 0.000 0.932 89 S CB 0.103 63.289 63.200 -0.024 0.000 0.777 89 S HN 0.315 nan 8.310 nan 0.000 0.508 90 S N 1.788 117.441 115.700 -0.077 0.000 2.525 90 S HA 0.546 5.016 4.470 0.001 0.000 0.278 90 S C -0.453 174.111 174.600 -0.060 0.000 1.234 90 S CA -0.427 57.710 58.200 -0.105 0.000 1.058 90 S CB 0.692 63.759 63.200 -0.222 0.000 0.983 90 S HN 0.313 nan 8.310 nan 0.000 0.495 91 K N 2.149 122.531 120.400 -0.030 0.000 2.512 91 K HA 0.249 4.570 4.320 0.001 0.000 0.263 91 K C -1.656 174.995 176.600 0.085 0.000 0.966 91 K CA -0.876 55.430 56.287 0.030 0.000 0.851 91 K CB 1.242 33.765 32.500 0.038 0.000 1.395 91 K HN 0.687 nan 8.250 nan 0.000 0.440 92 Y N 1.027 121.313 120.300 -0.023 0.000 2.729 92 Y HA 0.097 4.648 4.550 0.001 0.000 0.331 92 Y C 1.020 176.916 175.900 -0.007 0.000 1.208 92 Y CA 2.068 60.162 58.100 -0.010 0.000 1.521 92 Y CB 0.091 38.547 38.460 -0.007 0.000 1.233 92 Y HN 0.882 nan 8.280 nan 0.000 0.539 93 G N 4.400 113.298 108.800 0.164 0.000 2.234 93 G HA2 -0.312 3.648 3.960 0.001 0.000 0.235 93 G HA3 -0.312 3.648 3.960 0.001 0.000 0.235 93 G C 0.349 175.291 174.900 0.069 0.000 0.997 93 G CA 0.203 45.396 45.100 0.155 0.000 0.623 93 G HN 0.788 nan 8.290 nan 0.000 0.514 94 N N -0.053 118.678 118.700 0.052 0.000 2.673 94 N HA 0.356 5.097 4.740 0.001 0.000 0.265 94 N C 0.034 175.538 175.510 -0.008 0.000 1.709 94 N CA -0.493 52.571 53.050 0.022 0.000 0.792 94 N CB 0.084 38.586 38.487 0.024 0.000 1.286 94 N HN 0.289 nan 8.380 nan 0.000 0.506 95 c N 1.560 120.152 118.600 -0.014 0.000 2.653 95 c HA 0.587 5.158 4.570 0.001 0.000 0.421 95 c C 0.863 174.903 174.090 -0.084 0.000 1.334 95 c CA -0.258 56.029 56.329 -0.070 0.000 1.885 95 c CB -0.522 42.010 42.510 0.036 0.000 2.645 95 c HN 0.563 nan 8.230 nan 0.000 0.601 96 A N 3.120 125.780 122.820 -0.266 0.000 2.398 96 A HA 0.784 5.105 4.320 0.001 0.000 0.301 96 A C -1.445 175.924 177.584 -0.359 0.000 1.041 96 A CA -0.357 51.579 52.037 -0.168 0.000 0.711 96 A CB 0.714 19.658 19.000 -0.094 0.000 1.240 96 A HN 0.793 nan 8.150 nan 0.000 0.420 97 Y N 0.708 121.019 120.300 0.017 0.000 2.499 97 Y HA 0.536 5.087 4.550 0.001 0.000 0.347 97 Y C 0.283 176.206 175.900 0.038 0.000 0.987 97 Y CA -0.611 57.506 58.100 0.028 0.000 1.044 97 Y CB 2.277 40.759 38.460 0.037 0.000 1.245 97 Y HN 0.706 nan 8.280 nan 0.000 0.461 98 K N 1.282 121.797 120.400 0.192 0.000 2.172 98 K HA 0.448 4.769 4.320 0.001 0.000 0.276 98 K C -0.992 175.706 176.600 0.163 0.000 1.013 98 K CA -0.265 56.103 56.287 0.136 0.000 0.913 98 K CB 0.735 33.291 32.500 0.092 0.000 1.055 98 K HN 0.700 nan 8.250 nan 0.000 0.461 99 T N 3.043 117.678 114.554 0.135 0.000 2.758 99 T HA 0.257 4.608 4.350 0.001 0.000 0.285 99 T C -0.976 173.777 174.700 0.088 0.000 0.981 99 T CA -0.454 61.728 62.100 0.137 0.000 0.965 99 T CB 1.317 70.276 68.868 0.152 0.000 0.927 99 T HN 0.533 nan 8.240 nan 0.000 0.448 100 T N 3.589 118.192 114.554 0.081 0.000 2.892 100 T HA 0.341 4.692 4.350 0.001 0.000 0.311 100 T C -0.377 174.345 174.700 0.036 0.000 1.033 100 T CA -0.754 61.376 62.100 0.051 0.000 0.991 100 T CB 1.444 70.344 68.868 0.052 0.000 0.981 100 T HN 0.449 nan 8.240 nan 0.000 0.457 101 Q N 2.554 122.358 119.800 0.005 0.000 2.261 101 Q HA 0.727 5.067 4.340 0.001 0.000 0.252 101 Q C -0.761 175.240 176.000 0.002 0.000 0.915 101 Q CA -0.185 55.609 55.803 -0.015 0.000 0.915 101 Q CB 0.812 29.508 28.738 -0.070 0.000 1.204 101 Q HN 0.896 nan 8.270 nan 0.000 0.421 102 A N 3.843 126.673 122.820 0.016 0.000 2.581 102 A HA 0.661 4.981 4.320 0.001 0.000 0.290 102 A C -1.496 176.101 177.584 0.022 0.000 1.119 102 A CA -0.958 51.090 52.037 0.018 0.000 0.670 102 A CB 1.398 20.418 19.000 0.032 0.000 1.280 102 A HN 0.807 nan 8.150 nan 0.000 0.425 103 N N 0.175 118.881 118.700 0.011 0.000 2.524 103 N HA 0.572 5.312 4.740 0.001 0.000 0.261 103 N C -1.035 174.462 175.510 -0.022 0.000 0.998 103 N CA -0.287 52.760 53.050 -0.005 0.000 0.915 103 N CB 1.304 39.779 38.487 -0.020 0.000 1.187 103 N HN 0.572 nan 8.380 nan 0.000 0.507 104 K N 0.272 120.659 120.400 -0.022 0.000 2.499 104 K HA 0.418 4.739 4.320 0.001 0.000 0.277 104 K C -1.094 175.459 176.600 -0.078 0.000 1.025 104 K CA -0.899 55.366 56.287 -0.037 0.000 0.900 104 K CB 1.432 33.971 32.500 0.064 0.000 1.494 104 K HN 0.357 nan 8.250 nan 0.000 0.442 105 H N 1.116 120.215 119.070 0.049 0.000 2.652 105 H HA 0.262 4.819 4.556 0.001 0.000 0.349 105 H C -0.014 175.327 175.328 0.021 0.000 1.099 105 H CA -0.129 55.940 56.048 0.036 0.000 1.417 105 H CB 0.732 30.509 29.762 0.025 0.000 1.457 105 H HN 0.481 nan 8.280 nan 0.000 0.568 106 I N -0.025 120.611 120.570 0.110 0.000 2.607 106 I HA 0.520 4.691 4.170 0.001 0.000 0.305 106 I C -0.597 175.439 176.117 -0.135 0.000 0.995 106 I CA -0.951 60.343 61.300 -0.010 0.000 1.148 106 I CB 1.529 39.567 38.000 0.063 0.000 1.323 106 I HN 0.314 nan 8.210 nan 0.000 0.461 107 I N 5.698 126.050 120.570 -0.363 0.000 2.418 107 I HA 0.498 4.669 4.170 0.001 0.000 0.287 107 I C -0.425 175.404 176.117 -0.479 0.000 1.008 107 I CA -0.779 60.327 61.300 -0.323 0.000 1.104 107 I CB 1.945 39.791 38.000 -0.257 0.000 1.264 107 I HN 0.578 nan 8.210 nan 0.000 0.438 108 V N 2.685 122.429 119.914 -0.283 0.000 3.001 108 V HA 0.956 5.077 4.120 0.001 0.000 0.314 108 V C -0.232 175.791 176.094 -0.118 0.000 1.099 108 V CA -0.827 61.318 62.300 -0.259 0.000 0.989 108 V CB 1.775 33.470 31.823 -0.214 0.000 1.040 108 V HN 0.717 nan 8.190 nan 0.000 0.434 109 A N 1.392 124.163 122.820 -0.082 0.000 2.292 109 A HA 0.792 5.113 4.320 0.001 0.000 0.319 109 A C -0.160 177.356 177.584 -0.114 0.000 1.206 109 A CA -0.354 51.686 52.037 0.005 0.000 0.835 109 A CB 0.517 19.597 19.000 0.134 0.000 1.164 109 A HN 1.168 nan 8.150 nan 0.000 0.505 110 c N 1.240 119.742 118.600 -0.164 0.000 2.493 110 c HA 0.906 5.477 4.570 0.001 0.000 0.326 110 c C 0.203 173.972 174.090 -0.536 0.000 1.200 110 c CA -0.424 55.585 56.329 -0.534 0.000 1.739 110 c CB 1.019 42.897 42.510 -1.054 0.000 2.300 110 c HN 1.001 nan 8.230 nan 0.000 0.500 111 E N -0.346 119.547 120.200 -0.513 0.000 2.416 111 E HA 0.550 4.900 4.350 0.001 0.000 0.280 111 E C -0.223 176.383 176.600 0.009 0.000 1.055 111 E CA 0.131 56.466 56.400 -0.108 0.000 0.825 111 E CB 2.236 31.923 29.700 -0.022 0.000 1.312 111 E HN 1.342 nan 8.360 nan 0.000 0.452 112 G N 1.639 110.539 108.800 0.167 0.000 2.627 112 G HA2 -0.179 3.782 3.960 0.001 0.000 0.214 112 G HA3 -0.179 3.782 3.960 0.001 0.000 0.214 112 G C -1.024 173.966 174.900 0.150 0.000 1.331 112 G CA -0.446 44.728 45.100 0.123 0.000 0.891 112 G HN 0.412 nan 8.290 nan 0.000 0.539 113 N N 1.545 120.292 118.700 0.078 0.000 2.577 113 N HA 0.490 5.231 4.740 0.001 0.000 0.275 113 N C -1.979 173.553 175.510 0.036 0.000 1.091 113 N CA -0.680 52.404 53.050 0.057 0.000 0.843 113 N CB 1.355 39.862 38.487 0.033 0.000 1.295 113 N HN 0.723 nan 8.380 nan 0.000 0.530 114 P HA 0.097 nan 4.420 nan 0.000 0.269 114 P C -0.730 176.624 177.300 0.090 0.000 1.215 114 P CA -0.094 63.035 63.100 0.048 0.000 0.780 114 P CB 0.649 32.363 31.700 0.023 0.000 0.898 115 Y N 2.298 122.558 120.300 -0.067 0.000 2.539 115 Y HA 0.340 4.891 4.550 0.001 0.000 0.352 115 Y C 0.262 176.087 175.900 -0.125 0.000 1.004 115 Y CA -0.327 57.720 58.100 -0.089 0.000 1.278 115 Y CB -0.156 38.242 38.460 -0.104 0.000 1.136 115 Y HN 0.256 nan 8.280 nan 0.000 0.528 116 V N 4.060 123.821 119.914 -0.254 0.000 3.141 116 V HA 0.761 4.882 4.120 0.001 0.000 0.312 116 V C -2.932 172.904 176.094 -0.430 0.000 1.157 116 V CA -3.349 58.772 62.300 -0.298 0.000 1.041 116 V CB 1.950 33.668 31.823 -0.175 0.000 1.071 116 V HN 0.468 nan 8.190 nan 0.000 0.441 117 P HA 0.307 nan 4.420 nan 0.000 0.271 117 P C 0.433 177.314 177.300 -0.699 0.000 1.216 117 P CA 0.314 62.954 63.100 -0.767 0.000 0.771 117 P CB 1.104 32.034 31.700 -1.283 0.000 0.864 118 V N -0.079 119.618 119.914 -0.362 0.000 3.497 118 V HA 0.365 4.486 4.120 0.001 0.000 0.272 118 V C 0.070 176.332 176.094 0.281 0.000 1.474 118 V CA 0.403 62.694 62.300 -0.015 0.000 1.025 118 V CB -0.697 31.128 31.823 0.003 0.000 0.820 118 V HN 0.606 nan 8.190 nan 0.000 0.437 119 H N -0.420 118.734 119.070 0.140 0.000 3.046 119 H HA 0.600 5.157 4.556 0.001 0.000 0.363 119 H C -2.017 173.465 175.328 0.258 0.000 1.203 119 H CA -1.053 55.148 56.048 0.256 0.000 1.169 119 H CB 1.905 31.738 29.762 0.117 0.000 1.851 119 H HN 0.112 nan 8.280 nan 0.000 0.546 120 F N 4.226 123.895 119.950 -0.468 0.000 2.361 120 F HA 0.237 4.765 4.527 0.001 0.000 0.364 120 F C 0.452 175.799 175.800 -0.756 0.000 1.120 120 F CA -0.254 57.415 58.000 -0.551 0.000 1.102 120 F CB 0.951 39.437 39.000 -0.858 0.000 1.183 120 F HN 0.807 nan 8.300 nan 0.000 0.476 121 D N 3.643 123.513 120.400 -0.884 0.000 2.202 121 D HA 0.349 4.989 4.640 0.001 0.000 0.214 121 D C 0.016 176.151 176.300 -0.275 0.000 0.967 121 D CA 1.355 55.067 54.000 -0.480 0.000 0.871 121 D CB 0.423 41.057 40.800 -0.277 0.000 1.020 121 D HN 0.607 nan 8.370 nan 0.000 0.474 122 A N -1.313 121.227 122.820 -0.467 0.000 2.483 122 A HA 0.563 4.884 4.320 0.001 0.000 0.294 122 A C -1.358 176.110 177.584 -0.193 0.000 1.077 122 A CA -0.164 51.780 52.037 -0.156 0.000 0.633 122 A CB 0.589 19.544 19.000 -0.074 0.000 1.318 122 A HN 0.220 nan 8.150 nan 0.000 0.455 123 S N -0.789 114.941 115.700 0.050 0.000 2.570 123 S HA 0.902 5.372 4.470 0.001 0.000 0.286 123 S C -0.301 174.346 174.600 0.078 0.000 1.099 123 S CA 0.072 58.330 58.200 0.096 0.000 0.913 123 S CB 1.219 64.544 63.200 0.208 0.000 1.085 123 S HN 2.308 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.976 119.914 0.104 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.366 62.300 0.110 0.000 1.235 124 V CB 0.000 31.865 31.823 0.069 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556