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 3hf5_1_B DATA FIRST_RESID -8 DATA SEQUENCE PQFEKIEGRM IRILYLLVKP ESMSHEQFRK ECVVHFQMSA GMPGLHKYEV DATA SEQUENCE RLVAGNPTDT HVPYLDVGRI DAIGECWFAS EEQYQVYMES DIRKAWFEHG DATA SEQUENCE KYFIGQLKPF VTEELV 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 -8 P HA 0.000 nan 4.420 nan 0.000 0.216 -8 P C 0.000 177.344 177.300 0.073 0.000 1.155 -8 P CA 0.000 63.139 63.100 0.065 0.000 0.800 -8 P CB 0.000 31.746 31.700 0.076 0.000 0.726 -7 Q N -0.860 118.986 119.800 0.078 0.000 2.123 -7 Q HA -0.064 4.278 4.340 0.003 0.000 0.199 -7 Q C 1.715 177.758 176.000 0.072 0.000 0.966 -7 Q CA 1.251 57.093 55.803 0.063 0.000 0.845 -7 Q CB -0.163 28.610 28.738 0.057 0.000 0.907 -7 Q HN 0.440 nan 8.270 nan 0.000 0.439 -6 F N 2.109 122.063 119.950 0.007 0.000 2.091 -6 F HA -0.239 4.290 4.527 0.003 0.000 0.299 -6 F C 2.034 177.842 175.800 0.013 0.000 1.103 -6 F CA 1.957 59.960 58.000 0.005 0.000 1.228 -6 F CB -0.031 38.972 39.000 0.006 0.000 0.984 -6 F HN 0.158 nan 8.300 nan 0.000 0.477 -5 E N -0.098 120.200 120.200 0.164 0.000 2.118 -5 E HA -0.302 4.050 4.350 0.003 0.000 0.195 -5 E C 2.180 178.785 176.600 0.007 0.000 0.992 -5 E CA 1.438 57.892 56.400 0.088 0.000 0.804 -5 E CB -0.317 29.445 29.700 0.103 0.000 0.741 -5 E HN 0.447 nan 8.360 nan 0.000 0.458 -4 K N 0.803 121.199 120.400 -0.007 0.000 2.026 -4 K HA -0.148 4.173 4.320 0.003 0.000 0.208 -4 K C 2.079 178.639 176.600 -0.068 0.000 1.048 -4 K CA 1.086 57.362 56.287 -0.019 0.000 0.929 -4 K CB 0.082 32.577 32.500 -0.008 0.000 0.713 -4 K HN 0.009 nan 8.250 nan 0.000 0.439 -3 I N 1.433 121.908 120.570 -0.158 0.000 2.353 -3 I HA -0.173 3.999 4.170 0.003 0.000 0.248 -3 I C 2.341 178.314 176.117 -0.239 0.000 1.119 -3 I CA 1.278 62.450 61.300 -0.212 0.000 1.417 -3 I CB -1.136 36.695 38.000 -0.282 0.000 1.078 -3 I HN 0.405 nan 8.210 nan 0.000 0.421 -2 E N 1.281 121.277 120.200 -0.340 0.000 2.085 -2 E HA -0.190 4.161 4.350 0.003 0.000 0.194 -2 E C 2.321 179.005 176.600 0.139 0.000 0.994 -2 E CA 1.386 57.684 56.400 -0.169 0.000 0.801 -2 E CB -0.209 29.400 29.700 -0.152 0.000 0.743 -2 E HN 0.477 nan 8.360 nan 0.000 0.453 -1 G N 0.470 109.336 108.800 0.111 0.000 2.432 -1 G HA2 -0.248 3.714 3.960 0.003 0.000 0.219 -1 G HA3 -0.248 3.714 3.960 0.003 0.000 0.219 -1 G C 1.522 176.477 174.900 0.091 0.000 1.135 -1 G CA 0.396 45.593 45.100 0.162 0.000 0.767 -1 G HN 0.165 nan 8.290 nan 0.000 0.550 0 R N -0.551 119.970 120.500 0.035 0.000 2.320 0 R HA 0.298 4.639 4.340 0.003 0.000 0.211 0 R C 0.954 177.262 176.300 0.014 0.000 0.931 0 R CA -0.370 55.735 56.100 0.009 0.000 1.071 0 R CB -0.048 30.242 30.300 -0.016 0.000 1.025 0 R HN 0.363 nan 8.270 nan 0.000 0.495 1 M N 0.552 120.185 119.600 0.055 0.000 2.113 1 M HA 0.103 4.585 4.480 0.003 0.000 0.288 1 M C 0.454 176.788 176.300 0.056 0.000 1.225 1 M CA 0.021 55.367 55.300 0.077 0.000 1.148 1 M CB 0.499 33.208 32.600 0.182 0.000 1.388 1 M HN -0.088 nan 8.290 nan 0.000 0.469 2 I N 1.490 122.122 120.570 0.103 0.000 2.505 2 I HA 0.037 4.208 4.170 0.003 0.000 0.287 2 I C -0.059 176.123 176.117 0.109 0.000 1.104 2 I CA 0.590 61.950 61.300 0.099 0.000 1.387 2 I CB -0.132 37.950 38.000 0.137 0.000 1.404 2 I HN 0.495 nan 8.210 nan 0.000 0.528 3 R N 6.944 127.420 120.500 -0.040 0.000 2.513 3 R HA 0.666 5.007 4.340 0.003 0.000 0.301 3 R C -1.117 175.113 176.300 -0.117 0.000 0.968 3 R CA -0.681 55.290 56.100 -0.215 0.000 0.872 3 R CB 2.220 32.235 30.300 -0.476 0.000 1.177 3 R HN 0.524 nan 8.270 nan 0.000 0.444 4 I N 4.305 124.848 120.570 -0.044 0.000 2.389 4 I HA 0.322 4.493 4.170 0.003 0.000 0.288 4 I C -0.551 175.449 176.117 -0.195 0.000 0.999 4 I CA -0.779 60.468 61.300 -0.089 0.000 1.129 4 I CB 1.758 39.776 38.000 0.029 0.000 1.288 4 I HN 0.367 nan 8.210 nan 0.000 0.444 5 L N 7.003 128.094 121.223 -0.220 0.000 2.360 5 L HA 0.558 4.900 4.340 0.003 0.000 0.271 5 L C -1.488 175.228 176.870 -0.256 0.000 1.057 5 L CA -0.244 54.550 54.840 -0.076 0.000 0.803 5 L CB 1.197 43.279 42.059 0.037 0.000 1.207 5 L HN 0.394 nan 8.230 nan 0.000 0.445 6 Y N 3.740 124.143 120.300 0.172 0.000 2.442 6 Y HA 0.482 5.035 4.550 0.005 0.000 0.344 6 Y C -0.711 175.250 175.900 0.102 0.000 0.976 6 Y CA -0.762 57.397 58.100 0.099 0.000 1.040 6 Y CB 1.706 40.231 38.460 0.110 0.000 1.228 6 Y HN 0.304 nan 8.280 nan 0.000 0.451 7 L N 4.955 126.277 121.223 0.166 0.000 2.275 7 L HA 0.525 4.867 4.340 0.003 0.000 0.288 7 L C -0.738 176.184 176.870 0.087 0.000 1.046 7 L CA -0.520 54.400 54.840 0.133 0.000 0.805 7 L CB 0.771 42.882 42.059 0.086 0.000 1.193 7 L HN 0.462 nan 8.230 nan 0.000 0.426 8 L N 4.288 125.570 121.223 0.099 0.000 2.329 8 L HA 0.650 4.991 4.340 0.003 0.000 0.279 8 L C -0.563 176.291 176.870 -0.027 0.000 1.014 8 L CA -0.881 53.984 54.840 0.042 0.000 0.814 8 L CB 2.261 44.406 42.059 0.142 0.000 1.257 8 L HN 0.282 nan 8.230 nan 0.000 0.424 9 V N 2.502 122.333 119.914 -0.138 0.000 2.495 9 V HA 0.286 4.407 4.120 0.003 0.000 0.298 9 V C 0.063 175.930 176.094 -0.377 0.000 1.031 9 V CA -1.010 61.143 62.300 -0.245 0.000 0.871 9 V CB 1.818 33.540 31.823 -0.169 0.000 0.988 9 V HN 0.780 nan 8.190 nan 0.000 0.432 10 K N 4.587 124.577 120.400 -0.683 0.000 2.276 10 K HA 0.347 4.669 4.320 0.003 0.000 0.259 10 K C -2.650 173.766 176.600 -0.307 0.000 1.001 10 K CA -1.255 54.621 56.287 -0.685 0.000 0.927 10 K CB 0.073 32.005 32.500 -0.945 0.000 0.969 10 K HN 0.319 nan 8.250 nan 0.000 0.490 11 P HA -0.086 nan 4.420 nan 0.000 0.265 11 P C 0.349 177.580 177.300 -0.115 0.000 1.193 11 P CA 0.000 63.015 63.100 -0.142 0.000 0.765 11 P CB 0.701 32.329 31.700 -0.120 0.000 0.823 12 E N 2.426 122.571 120.200 -0.091 0.000 2.147 12 E HA -0.250 4.102 4.350 0.003 0.000 0.199 12 E C 1.287 177.861 176.600 -0.044 0.000 1.005 12 E CA 2.363 58.723 56.400 -0.066 0.000 0.810 12 E CB -0.132 29.537 29.700 -0.051 0.000 0.736 12 E HN 0.517 nan 8.360 nan 0.000 0.460 13 S N -0.855 114.824 115.700 -0.035 0.000 2.558 13 S HA 0.075 4.547 4.470 0.003 0.000 0.217 13 S C 1.148 175.745 174.600 -0.005 0.000 0.975 13 S CA -0.232 57.961 58.200 -0.011 0.000 0.912 13 S CB -0.003 63.198 63.200 0.003 0.000 0.776 13 S HN 0.171 nan 8.310 nan 0.000 0.526 14 M N 3.211 122.797 119.600 -0.024 0.000 2.318 14 M HA 0.411 4.892 4.480 0.003 0.000 0.347 14 M C -0.011 176.296 176.300 0.013 0.000 1.175 14 M CA -0.460 54.834 55.300 -0.010 0.000 1.075 14 M CB 1.603 34.176 32.600 -0.044 0.000 1.614 14 M HN 0.356 nan 8.290 nan 0.000 0.456 15 S N 1.342 117.070 115.700 0.047 0.000 2.603 15 S HA 0.076 4.548 4.470 0.003 0.000 0.268 15 S C 0.780 175.453 174.600 0.122 0.000 1.317 15 S CA -0.201 58.046 58.200 0.078 0.000 1.012 15 S CB 0.757 64.007 63.200 0.083 0.000 0.926 15 S HN 0.968 nan 8.310 nan 0.000 0.539 16 H N 0.677 119.780 119.070 0.054 0.000 2.352 16 H HA -0.139 4.419 4.556 0.005 0.000 0.299 16 H C 2.000 177.422 175.328 0.156 0.000 1.097 16 H CA 2.385 58.495 56.048 0.103 0.000 1.311 16 H CB -0.112 29.687 29.762 0.062 0.000 1.377 16 H HN 0.897 nan 8.280 nan 0.000 0.504 17 E N -0.497 119.803 120.200 0.167 0.000 2.058 17 E HA -0.289 4.062 4.350 0.003 0.000 0.194 17 E C 2.220 178.847 176.600 0.045 0.000 0.997 17 E CA 1.412 57.873 56.400 0.102 0.000 0.801 17 E CB -0.018 29.749 29.700 0.113 0.000 0.746 17 E HN 0.491 nan 8.360 nan 0.000 0.450 18 Q N -0.193 119.647 119.800 0.067 0.000 2.123 18 Q HA -0.132 4.210 4.340 0.003 0.000 0.199 18 Q C 1.816 177.836 176.000 0.034 0.000 0.966 18 Q CA 1.390 57.226 55.803 0.055 0.000 0.845 18 Q CB -0.488 28.293 28.738 0.070 0.000 0.907 18 Q HN 0.380 nan 8.270 nan 0.000 0.439 19 F N 0.899 120.794 119.950 -0.091 0.000 2.095 19 F HA -0.201 4.330 4.527 0.006 0.000 0.298 19 F C 2.284 178.030 175.800 -0.090 0.000 1.104 19 F CA 2.072 60.029 58.000 -0.070 0.000 1.232 19 F CB -0.309 38.641 39.000 -0.083 0.000 0.987 19 F HN 0.081 nan 8.300 nan 0.000 0.475 20 R N 0.675 121.072 120.500 -0.172 0.000 2.096 20 R HA -0.228 4.114 4.340 0.003 0.000 0.240 20 R C 2.249 178.424 176.300 -0.208 0.000 1.139 20 R CA 2.245 58.208 56.100 -0.229 0.000 0.952 20 R CB -0.334 29.881 30.300 -0.142 0.000 0.854 20 R HN 0.287 nan 8.270 nan 0.000 0.436 21 K N -0.202 120.119 120.400 -0.130 0.000 2.097 21 K HA -0.113 4.209 4.320 0.003 0.000 0.206 21 K C 2.017 178.527 176.600 -0.150 0.000 1.049 21 K CA 1.411 57.643 56.287 -0.091 0.000 0.933 21 K CB 0.043 32.529 32.500 -0.023 0.000 0.717 21 K HN 0.216 nan 8.250 nan 0.000 0.442 22 E N 0.351 120.400 120.200 -0.251 0.000 2.208 22 E HA -0.119 4.233 4.350 0.003 0.000 0.193 22 E C 2.107 178.228 176.600 -0.799 0.000 0.988 22 E CA 0.640 56.788 56.400 -0.420 0.000 0.828 22 E CB -0.441 28.961 29.700 -0.497 0.000 0.763 22 E HN 0.294 nan 8.360 nan 0.000 0.478 23 C N 0.491 119.359 119.300 -0.720 0.000 2.413 23 C HA -0.090 4.372 4.460 0.003 0.000 0.276 23 C C 2.845 177.793 174.990 -0.069 0.000 1.248 23 C CA 0.526 59.304 59.018 -0.400 0.000 1.742 23 C CB -0.890 26.665 27.740 -0.309 0.000 2.017 23 C HN 0.196 nan 8.230 nan 0.000 0.481 24 V N 0.460 120.329 119.914 -0.075 0.000 2.343 24 V HA -0.178 3.943 4.120 0.003 0.000 0.247 24 V C 2.406 178.557 176.094 0.096 0.000 1.051 24 V CA 1.929 64.257 62.300 0.046 0.000 1.036 24 V CB -0.680 31.140 31.823 -0.004 0.000 0.654 24 V HN 0.460 nan 8.190 nan 0.000 0.451 25 V N -0.395 119.507 119.914 -0.019 0.000 2.332 25 V HA -0.319 3.803 4.120 0.003 0.000 0.248 25 V C 2.419 178.506 176.094 -0.013 0.000 1.055 25 V CA 2.485 64.742 62.300 -0.072 0.000 1.038 25 V CB -0.875 30.822 31.823 -0.210 0.000 0.651 25 V HN 0.620 nan 8.190 nan 0.000 0.450 26 H N -0.882 118.159 119.070 -0.048 0.000 2.387 26 H HA -0.183 4.372 4.556 -0.000 0.000 0.299 26 H C 1.889 177.493 175.328 0.460 0.000 1.090 26 H CA 1.985 58.178 56.048 0.242 0.000 1.332 26 H CB -0.308 29.599 29.762 0.243 0.000 1.386 26 H HN 0.429 nan 8.280 nan 0.000 0.516 27 F N 1.117 121.313 119.950 0.410 0.000 2.102 27 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 27 F C 2.339 178.227 175.800 0.148 0.000 1.105 27 F CA 1.681 59.915 58.000 0.390 0.000 1.239 27 F CB -0.299 38.862 39.000 0.270 0.000 0.991 27 F HN 0.191 nan 8.300 nan 0.000 0.474 28 Q N -0.236 119.634 119.800 0.117 0.000 2.135 28 Q HA -0.244 4.097 4.340 0.003 0.000 0.204 28 Q C 2.222 178.114 176.000 -0.181 0.000 0.981 28 Q CA 2.131 57.909 55.803 -0.041 0.000 0.856 28 Q CB -0.318 28.445 28.738 0.042 0.000 0.902 28 Q HN 0.502 nan 8.270 nan 0.000 0.425 29 M N 0.244 119.760 119.600 -0.140 0.000 2.460 29 M HA -0.110 4.372 4.480 0.003 0.000 0.263 29 M C 2.183 178.203 176.300 -0.467 0.000 1.071 29 M CA 1.205 56.397 55.300 -0.180 0.000 1.096 29 M CB -0.104 32.513 32.600 0.028 0.000 1.408 29 M HN 0.199 nan 8.290 nan 0.000 0.463 30 S N 0.285 115.598 115.700 -0.644 0.000 2.489 30 S HA 0.170 4.642 4.470 0.003 0.000 0.228 30 S C 1.078 175.300 174.600 -0.630 0.000 0.995 30 S CA 0.083 57.707 58.200 -0.960 0.000 0.934 30 S CB -0.426 62.230 63.200 -0.908 0.000 0.771 30 S HN 0.350 nan 8.310 nan 0.000 0.522 31 A N 1.116 123.640 122.820 -0.494 0.000 2.548 31 A HA 0.495 4.817 4.320 0.003 0.000 0.247 31 A C 1.510 178.939 177.584 -0.258 0.000 1.067 31 A CA 0.246 52.075 52.037 -0.346 0.000 0.757 31 A CB -1.229 17.616 19.000 -0.258 0.000 0.996 31 A HN 1.630 nan 8.150 nan 0.000 0.504 32 G N 1.378 110.053 108.800 -0.209 0.000 2.155 32 G HA2 -0.229 3.733 3.960 0.003 0.000 0.257 32 G HA3 -0.229 3.733 3.960 0.003 0.000 0.257 32 G C 0.293 175.109 174.900 -0.140 0.000 0.983 32 G CA 0.609 45.622 45.100 -0.146 0.000 0.676 32 G HN 1.518 nan 8.290 nan 0.000 0.528 33 M N 2.094 121.574 119.600 -0.199 0.000 2.513 33 M HA 0.443 4.924 4.480 0.003 0.000 0.341 33 M C -1.781 174.500 176.300 -0.033 0.000 1.689 33 M CA -2.212 52.987 55.300 -0.168 0.000 1.202 33 M CB 0.051 32.462 32.600 -0.315 0.000 1.996 33 M HN 0.010 nan 8.290 nan 0.000 0.458 34 P HA 0.174 nan 4.420 nan 0.000 0.265 34 P C 0.773 178.162 177.300 0.148 0.000 1.187 34 P CA 1.156 64.287 63.100 0.051 0.000 0.766 34 P CB 0.461 32.178 31.700 0.029 0.000 0.820 35 G N 1.243 110.138 108.800 0.158 0.000 2.253 35 G HA2 -0.272 3.690 3.960 0.003 0.000 0.251 35 G HA3 -0.272 3.690 3.960 0.003 0.000 0.251 35 G C -0.168 174.918 174.900 0.311 0.000 0.998 35 G CA 0.035 45.285 45.100 0.251 0.000 0.621 35 G HN 0.616 nan 8.290 nan 0.000 0.524 36 L N 1.066 122.398 121.223 0.182 0.000 2.290 36 L HA 0.765 5.106 4.340 0.003 0.000 0.284 36 L C 1.371 178.247 176.870 0.010 0.000 1.078 36 L CA 0.084 54.923 54.840 -0.002 0.000 0.815 36 L CB 1.132 43.117 42.059 -0.124 0.000 1.162 36 L HN 0.306 nan 8.230 nan 0.000 0.435 37 H N 4.242 123.269 119.070 -0.072 0.000 2.415 37 H HA 0.242 4.801 4.556 0.004 0.000 0.297 37 H C -0.015 175.275 175.328 -0.064 0.000 1.048 37 H CA 1.385 57.423 56.048 -0.017 0.000 1.365 37 H CB 0.388 30.180 29.762 0.049 0.000 1.421 37 H HN 0.607 nan 8.280 nan 0.000 0.533 38 K N -0.853 119.426 120.400 -0.202 0.000 2.562 38 K HA 0.226 4.548 4.320 0.003 0.000 0.267 38 K C -2.236 174.470 176.600 0.176 0.000 0.938 38 K CA -0.966 55.174 56.287 -0.246 0.000 0.840 38 K CB 1.443 33.527 32.500 -0.694 0.000 1.390 38 K HN 0.071 nan 8.250 nan 0.000 0.428 39 Y N 1.629 121.965 120.300 0.060 0.000 2.462 39 Y HA 0.488 5.039 4.550 0.001 0.000 0.346 39 Y C -1.473 174.690 175.900 0.439 0.000 0.976 39 Y CA -0.611 57.669 58.100 0.301 0.000 1.044 39 Y CB 2.074 40.638 38.460 0.172 0.000 1.230 39 Y HN 0.734 nan 8.280 nan 0.000 0.455 40 E N 4.446 124.563 120.200 -0.140 0.000 2.292 40 E HA 0.641 4.993 4.350 0.003 0.000 0.272 40 E C -2.239 174.102 176.600 -0.432 0.000 0.881 40 E CA -0.891 55.428 56.400 -0.136 0.000 0.754 40 E CB 2.369 32.170 29.700 0.169 0.000 1.201 40 E HN 0.566 nan 8.360 nan 0.000 0.425 41 V N 4.527 124.298 119.914 -0.239 0.000 2.709 41 V HA 0.678 4.800 4.120 0.003 0.000 0.308 41 V C -1.391 174.704 176.094 0.001 0.000 1.062 41 V CA -0.440 61.822 62.300 -0.063 0.000 0.901 41 V CB 1.792 33.687 31.823 0.121 0.000 1.003 41 V HN 0.738 nan 8.190 nan 0.000 0.425 42 R N 4.342 124.876 120.500 0.057 0.000 2.725 42 R HA 0.585 4.927 4.340 0.003 0.000 0.277 42 R C -1.601 174.763 176.300 0.107 0.000 0.987 42 R CA -0.881 55.254 56.100 0.059 0.000 0.901 42 R CB 2.293 32.630 30.300 0.062 0.000 1.207 42 R HN 0.618 nan 8.270 nan 0.000 0.463 43 L N 1.849 123.134 121.223 0.104 0.000 2.395 43 L HA 0.258 4.599 4.340 0.003 0.000 0.269 43 L C -0.539 176.425 176.870 0.156 0.000 1.133 43 L CA -0.146 54.793 54.840 0.164 0.000 0.812 43 L CB 1.619 43.770 42.059 0.154 0.000 1.125 43 L HN 0.341 nan 8.230 nan 0.000 0.452 44 V N 5.779 125.800 119.914 0.178 0.000 2.405 44 V HA 0.250 4.371 4.120 0.003 0.000 0.264 44 V C 0.985 177.159 176.094 0.133 0.000 1.048 44 V CA 0.544 62.927 62.300 0.139 0.000 0.966 44 V CB 0.319 32.218 31.823 0.127 0.000 1.015 44 V HN 0.998 nan 8.190 nan 0.000 0.477 45 A N 4.165 127.046 122.820 0.101 0.000 2.115 45 A HA 0.626 4.948 4.320 0.003 0.000 0.211 45 A C 1.079 178.695 177.584 0.052 0.000 1.169 45 A CA 0.727 52.813 52.037 0.080 0.000 0.787 45 A CB 0.267 19.309 19.000 0.069 0.000 0.858 45 A HN 0.929 nan 8.150 nan 0.000 0.474 46 G N -0.653 108.178 108.800 0.052 0.000 2.706 46 G HA2 0.490 4.451 3.960 0.003 0.000 0.297 46 G HA3 0.490 4.451 3.960 0.003 0.000 0.297 46 G C -1.427 173.501 174.900 0.047 0.000 1.403 46 G CA -0.521 44.601 45.100 0.037 0.000 0.954 46 G HN 0.041 nan 8.290 nan 0.000 0.500 47 N N 2.088 120.810 118.700 0.036 0.000 2.791 47 N HA 0.246 4.987 4.740 0.003 0.000 0.265 47 N C -2.595 172.924 175.510 0.015 0.000 1.580 47 N CA -0.625 52.458 53.050 0.056 0.000 0.809 47 N CB 2.071 40.598 38.487 0.067 0.000 1.178 47 N HN 0.362 nan 8.380 nan 0.000 0.499 48 P HA 0.115 nan 4.420 nan 0.000 0.271 48 P C 0.860 178.092 177.300 -0.112 0.000 1.216 48 P CA 0.018 63.096 63.100 -0.036 0.000 0.771 48 P CB 0.949 32.646 31.700 -0.005 0.000 0.864 49 T N -3.241 111.164 114.554 -0.249 0.000 3.044 49 T HA -0.004 4.348 4.350 0.003 0.000 0.260 49 T C 0.474 175.000 174.700 -0.289 0.000 1.019 49 T CA -0.248 61.508 62.100 -0.573 0.000 0.921 49 T CB -0.369 68.023 68.868 -0.793 0.000 1.053 49 T HN 0.406 nan 8.240 nan 0.000 0.533 50 D N 3.138 123.462 120.400 -0.125 0.000 3.085 50 D HA 0.056 4.698 4.640 0.003 0.000 0.243 50 D C 0.378 176.691 176.300 0.020 0.000 1.232 50 D CA -0.307 53.665 54.000 -0.046 0.000 0.913 50 D CB -0.600 40.180 40.800 -0.034 0.000 1.108 50 D HN 0.456 nan 8.370 nan 0.000 0.468 51 T N -1.828 112.759 114.554 0.055 0.000 2.918 51 T HA 0.027 4.378 4.350 0.003 0.000 0.302 51 T C 1.149 175.940 174.700 0.152 0.000 1.045 51 T CA -0.560 61.618 62.100 0.132 0.000 1.114 51 T CB 1.168 70.144 68.868 0.181 0.000 0.965 51 T HN 0.429 nan 8.240 nan 0.000 0.540 52 H N 1.284 120.372 119.070 0.029 0.000 2.529 52 H HA 0.341 4.899 4.556 0.003 0.000 0.277 52 H C 0.189 175.531 175.328 0.023 0.000 1.004 52 H CA -0.105 55.956 56.048 0.021 0.000 1.167 52 H CB -0.785 28.984 29.762 0.013 0.000 1.445 52 H HN 0.562 nan 8.280 nan 0.000 0.554 53 V N -2.628 117.168 119.914 -0.197 0.000 3.113 53 V HA 0.619 4.740 4.120 0.003 0.000 0.316 53 V C -2.896 173.181 176.094 -0.028 0.000 1.125 53 V CA -3.121 59.063 62.300 -0.193 0.000 1.026 53 V CB 1.831 33.545 31.823 -0.181 0.000 1.080 53 V HN -0.107 nan 8.190 nan 0.000 0.444 54 P HA 0.085 nan 4.420 nan 0.000 0.261 54 P C -1.067 176.282 177.300 0.082 0.000 1.183 54 P CA 0.431 63.551 63.100 0.034 0.000 0.761 54 P CB -0.205 31.497 31.700 0.004 0.000 0.785 55 Y N 4.855 125.151 120.300 -0.007 0.000 2.511 55 Y HA 0.216 4.768 4.550 0.002 0.000 0.332 55 Y C -0.313 175.587 175.900 0.000 0.000 1.177 55 Y CA -0.333 57.768 58.100 0.001 0.000 1.422 55 Y CB 0.216 38.679 38.460 0.005 0.000 1.271 55 Y HN 0.225 nan 8.280 nan 0.000 0.550 56 L N 7.150 127.978 121.223 -0.659 0.000 2.265 56 L HA 0.343 4.685 4.340 0.003 0.000 0.289 56 L C -1.097 175.225 176.870 -0.914 0.000 1.033 56 L CA -0.298 54.207 54.840 -0.558 0.000 0.814 56 L CB 0.749 42.635 42.059 -0.288 0.000 1.203 56 L HN 0.669 nan 8.230 nan 0.000 0.423 57 D N 3.511 123.561 120.400 -0.584 0.000 2.317 57 D HA 0.236 4.877 4.640 0.003 0.000 0.234 57 D C 0.496 176.699 176.300 -0.162 0.000 1.112 57 D CA -0.120 53.672 54.000 -0.346 0.000 0.840 57 D CB 1.506 42.264 40.800 -0.071 0.000 1.078 57 D HN 0.398 nan 8.370 nan 0.000 0.486 58 V N 1.748 121.598 119.914 -0.106 0.000 3.214 58 V HA 0.585 4.707 4.120 0.003 0.000 0.330 58 V C 1.013 177.099 176.094 -0.012 0.000 1.403 58 V CA 0.376 62.650 62.300 -0.043 0.000 1.143 58 V CB -0.384 31.429 31.823 -0.016 0.000 1.098 58 V HN 0.713 nan 8.190 nan 0.000 0.463 59 G N 1.273 110.073 108.800 -0.000 0.000 2.642 59 G HA2 -0.270 3.691 3.960 0.003 0.000 0.231 59 G HA3 -0.270 3.691 3.960 0.003 0.000 0.231 59 G C -0.200 174.712 174.900 0.020 0.000 1.338 59 G CA 0.108 45.214 45.100 0.011 0.000 0.883 59 G HN 0.800 nan 8.290 nan 0.000 0.570 60 R N 0.033 120.535 120.500 0.004 0.000 2.207 60 R HA 0.512 4.854 4.340 0.003 0.000 0.334 60 R C -0.190 176.103 176.300 -0.012 0.000 1.013 60 R CA -0.767 55.334 56.100 0.002 0.000 0.858 60 R CB 0.122 30.412 30.300 -0.017 0.000 1.094 60 R HN 0.402 nan 8.270 nan 0.000 0.457 61 I N 4.278 124.856 120.570 0.014 0.000 2.377 61 I HA 0.144 4.315 4.170 0.003 0.000 0.293 61 I C 0.490 176.626 176.117 0.031 0.000 0.987 61 I CA -0.416 60.895 61.300 0.017 0.000 1.185 61 I CB 1.740 39.775 38.000 0.057 0.000 1.341 61 I HN 0.667 nan 8.210 nan 0.000 0.455 62 D N 4.049 124.446 120.400 -0.006 0.000 2.277 62 D HA 0.264 4.905 4.640 0.003 0.000 0.209 62 D C 0.615 177.077 176.300 0.269 0.000 0.970 62 D CA 0.727 54.748 54.000 0.034 0.000 0.874 62 D CB 1.196 41.769 40.800 -0.377 0.000 0.982 62 D HN 0.621 nan 8.370 nan 0.000 0.504 63 A N 0.197 123.189 122.820 0.288 0.000 2.609 63 A HA 0.578 4.899 4.320 0.003 0.000 0.291 63 A C -1.715 176.010 177.584 0.235 0.000 1.096 63 A CA -0.562 51.668 52.037 0.322 0.000 0.684 63 A CB 1.550 20.817 19.000 0.445 0.000 1.282 63 A HN -0.065 nan 8.150 nan 0.000 0.412 64 I N 1.374 122.067 120.570 0.206 0.000 2.418 64 I HA 0.570 4.742 4.170 0.003 0.000 0.287 64 I C 0.621 176.862 176.117 0.208 0.000 1.008 64 I CA -0.244 61.175 61.300 0.198 0.000 1.104 64 I CB 0.841 38.935 38.000 0.156 0.000 1.264 64 I HN 0.839 nan 8.210 nan 0.000 0.438 65 G N 4.306 113.277 108.800 0.285 0.000 2.489 65 G HA2 0.708 4.669 3.960 0.003 0.000 0.327 65 G HA3 0.708 4.669 3.960 0.003 0.000 0.327 65 G C -1.220 173.925 174.900 0.409 0.000 1.189 65 G CA -0.355 44.933 45.100 0.313 0.000 0.962 65 G HN 0.593 nan 8.290 nan 0.000 0.486 66 E N -0.870 119.542 120.200 0.352 0.000 2.363 66 E HA 0.461 4.813 4.350 0.003 0.000 0.281 66 E C -1.597 175.275 176.600 0.453 0.000 0.953 66 E CA -0.663 55.921 56.400 0.306 0.000 0.778 66 E CB 1.947 31.626 29.700 -0.034 0.000 1.220 66 E HN 0.547 nan 8.360 nan 0.000 0.431 67 C N 3.943 123.460 119.300 0.361 0.000 2.455 67 C HA 0.565 5.026 4.460 0.003 0.000 0.320 67 C C -0.848 174.096 174.990 -0.077 0.000 1.226 67 C CA -0.585 58.603 59.018 0.283 0.000 1.569 67 C CB 0.479 28.396 27.740 0.296 0.000 2.200 67 C HN 0.606 nan 8.230 nan 0.000 0.491 68 W N 2.126 123.226 121.300 -0.332 0.000 2.529 68 W HA 0.593 5.254 4.660 0.002 0.000 0.321 68 W C -1.204 174.974 176.519 -0.568 0.000 1.047 68 W CA -0.412 56.781 57.345 -0.254 0.000 1.216 68 W CB 1.442 30.928 29.460 0.043 0.000 1.357 68 W HN 0.517 nan 8.180 nan 0.000 0.489 69 F N 0.807 120.944 119.950 0.311 0.000 2.529 69 F HA 0.359 4.887 4.527 0.002 0.000 0.320 69 F C 0.908 176.805 175.800 0.161 0.000 1.118 69 F CA -0.785 57.349 58.000 0.223 0.000 0.915 69 F CB 1.470 40.591 39.000 0.203 0.000 1.161 69 F HN 0.464 nan 8.300 nan 0.000 0.445 70 A N 1.781 124.762 122.820 0.269 0.000 2.066 70 A HA 0.245 4.566 4.320 0.003 0.000 0.218 70 A C 0.727 178.381 177.584 0.117 0.000 1.157 70 A CA 1.325 53.429 52.037 0.113 0.000 0.670 70 A CB -0.354 18.669 19.000 0.038 0.000 0.804 70 A HN 0.757 nan 8.150 nan 0.000 0.453 71 S N -2.333 113.472 115.700 0.175 0.000 2.611 71 S HA 0.385 4.856 4.470 0.003 0.000 0.268 71 S C 0.145 174.835 174.600 0.150 0.000 1.156 71 S CA 0.162 58.437 58.200 0.124 0.000 0.817 71 S CB 1.023 64.278 63.200 0.093 0.000 1.122 71 S HN 0.216 nan 8.310 nan 0.000 0.466 72 E N 0.867 121.128 120.200 0.102 0.000 2.208 72 E HA -0.048 4.303 4.350 0.003 0.000 0.193 72 E C 1.178 177.863 176.600 0.141 0.000 0.988 72 E CA 1.786 58.251 56.400 0.108 0.000 0.828 72 E CB -0.329 29.404 29.700 0.056 0.000 0.763 72 E HN 0.656 nan 8.360 nan 0.000 0.478 73 E N 0.313 120.579 120.200 0.110 0.000 2.106 73 E HA -0.132 4.220 4.350 0.003 0.000 0.192 73 E C 2.021 178.693 176.600 0.120 0.000 0.984 73 E CA 1.225 57.683 56.400 0.097 0.000 0.806 73 E CB -0.104 29.640 29.700 0.073 0.000 0.750 73 E HN 0.274 nan 8.360 nan 0.000 0.458 74 Q N -0.632 119.263 119.800 0.159 0.000 2.119 74 Q HA -0.144 4.197 4.340 0.003 0.000 0.201 74 Q C 2.015 178.164 176.000 0.247 0.000 0.972 74 Q CA 1.040 56.965 55.803 0.204 0.000 0.847 74 Q CB -0.432 28.450 28.738 0.240 0.000 0.903 74 Q HN 0.444 nan 8.270 nan 0.000 0.433 75 Y N 2.009 122.348 120.300 0.066 0.000 2.165 75 Y HA -0.258 4.293 4.550 0.003 0.000 0.286 75 Y C 2.175 178.078 175.900 0.006 0.000 1.155 75 Y CA 1.699 59.701 58.100 -0.164 0.000 1.164 75 Y CB 0.104 38.338 38.460 -0.376 0.000 0.978 75 Y HN 0.081 nan 8.280 nan 0.000 0.513 76 Q N -0.471 119.340 119.800 0.020 0.000 2.119 76 Q HA -0.116 4.226 4.340 0.003 0.000 0.201 76 Q C 2.568 178.534 176.000 -0.057 0.000 0.972 76 Q CA 1.396 57.163 55.803 -0.060 0.000 0.847 76 Q CB -0.826 27.925 28.738 0.021 0.000 0.903 76 Q HN 0.468 nan 8.270 nan 0.000 0.433 77 V N 0.817 120.743 119.914 0.021 0.000 2.255 77 V HA -0.299 3.823 4.120 0.003 0.000 0.247 77 V C 2.148 178.260 176.094 0.031 0.000 1.051 77 V CA 2.145 64.464 62.300 0.032 0.000 1.018 77 V CB -0.856 31.013 31.823 0.076 0.000 0.641 77 V HN 0.351 nan 8.190 nan 0.000 0.445 78 Y N -0.114 120.143 120.300 -0.072 0.000 2.128 78 Y HA -0.296 4.255 4.550 0.002 0.000 0.284 78 Y C 2.507 178.288 175.900 -0.199 0.000 1.154 78 Y CA 2.047 60.099 58.100 -0.079 0.000 1.149 78 Y CB -0.304 38.184 38.460 0.046 0.000 0.976 78 Y HN 0.115 nan 8.280 nan 0.000 0.505 79 M N 0.591 119.945 119.600 -0.409 0.000 2.202 79 M HA -0.212 4.269 4.480 0.003 0.000 0.262 79 M C 1.643 177.720 176.300 -0.371 0.000 1.063 79 M CA 1.715 56.694 55.300 -0.535 0.000 1.097 79 M CB -1.046 31.283 32.600 -0.452 0.000 1.382 79 M HN 0.468 nan 8.290 nan 0.000 0.413 80 E N -0.127 119.931 120.200 -0.237 0.000 2.479 80 E HA 0.023 4.375 4.350 0.003 0.000 0.193 80 E C 0.399 176.908 176.600 -0.151 0.000 1.049 80 E CA -0.108 56.193 56.400 -0.166 0.000 0.870 80 E CB 0.183 29.823 29.700 -0.101 0.000 0.944 80 E HN 0.394 nan 8.360 nan 0.000 0.492 81 S N 1.395 116.991 115.700 -0.172 0.000 2.505 81 S HA 0.012 4.484 4.470 0.003 0.000 0.276 81 S C 0.447 174.969 174.600 -0.128 0.000 1.274 81 S CA -0.632 57.495 58.200 -0.121 0.000 1.053 81 S CB 0.994 64.142 63.200 -0.087 0.000 0.919 81 S HN 0.041 nan 8.310 nan 0.000 0.490 82 D N 3.150 123.499 120.400 -0.085 0.000 2.263 82 D HA -0.166 4.476 4.640 0.003 0.000 0.208 82 D C 1.462 177.734 176.300 -0.047 0.000 0.971 82 D CA 0.881 54.840 54.000 -0.069 0.000 0.867 82 D CB -0.463 40.310 40.800 -0.045 0.000 0.929 82 D HN 0.723 nan 8.370 nan 0.000 0.492 83 I N -0.964 119.577 120.570 -0.047 0.000 2.928 83 I HA -0.048 4.123 4.170 0.003 0.000 0.266 83 I C 2.149 178.266 176.117 -0.000 0.000 1.234 83 I CA 0.345 61.629 61.300 -0.025 0.000 1.483 83 I CB 0.068 38.041 38.000 -0.045 0.000 1.097 83 I HN -0.116 nan 8.210 nan 0.000 0.455 84 R N 1.506 121.975 120.500 -0.051 0.000 2.073 84 R HA -0.153 4.189 4.340 0.003 0.000 0.229 84 R C 2.178 178.492 176.300 0.022 0.000 1.120 84 R CA 1.403 57.490 56.100 -0.022 0.000 0.967 84 R CB -0.105 29.962 30.300 -0.388 0.000 0.862 84 R HN 0.353 nan 8.270 nan 0.000 0.436 85 K N 0.130 120.474 120.400 -0.093 0.000 2.074 85 K HA -0.147 4.174 4.320 0.003 0.000 0.209 85 K C 2.080 178.757 176.600 0.128 0.000 1.048 85 K CA 1.686 57.951 56.287 -0.036 0.000 0.926 85 K CB -0.203 32.258 32.500 -0.066 0.000 0.713 85 K HN 0.228 nan 8.250 nan 0.000 0.444 86 A N 0.622 123.523 122.820 0.135 0.000 1.883 86 A HA -0.211 4.111 4.320 0.003 0.000 0.217 86 A C 1.920 179.702 177.584 0.329 0.000 1.186 86 A CA 1.469 53.614 52.037 0.180 0.000 0.624 86 A CB -0.904 18.166 19.000 0.117 0.000 0.822 86 A HN 0.568 nan 8.150 nan 0.000 0.444 87 W N -0.217 121.171 121.300 0.147 0.000 2.355 87 W HA -0.129 4.529 4.660 -0.003 0.000 0.309 87 W C 1.689 178.476 176.519 0.446 0.000 1.206 87 W CA 1.478 58.955 57.345 0.219 0.000 1.284 87 W CB -0.703 28.831 29.460 0.122 0.000 1.145 87 W HN 0.304 nan 8.180 nan 0.000 0.502 88 F N 1.105 121.177 119.950 0.202 0.000 2.269 88 F HA -0.161 4.366 4.527 0.001 0.000 0.301 88 F C 2.389 178.229 175.800 0.067 0.000 1.082 88 F CA 1.575 59.602 58.000 0.046 0.000 1.360 88 F CB -0.954 38.057 39.000 0.019 0.000 1.041 88 F HN -0.134 nan 8.300 nan 0.000 0.512 89 E N -0.848 119.529 120.200 0.295 0.000 2.077 89 E HA -0.235 4.117 4.350 0.003 0.000 0.193 89 E C 2.291 179.023 176.600 0.221 0.000 0.989 89 E CA 1.083 57.605 56.400 0.203 0.000 0.800 89 E CB -0.762 29.041 29.700 0.173 0.000 0.746 89 E HN 0.536 nan 8.360 nan 0.000 0.452 90 H N 0.224 119.427 119.070 0.222 0.000 2.353 90 H HA -0.086 4.473 4.556 0.005 0.000 0.300 90 H C 1.999 177.494 175.328 0.278 0.000 1.090 90 H CA 1.587 57.806 56.048 0.285 0.000 1.327 90 H CB -0.053 29.918 29.762 0.349 0.000 1.383 90 H HN 0.194 nan 8.280 nan 0.000 0.508 91 G N 1.006 109.798 108.800 -0.014 0.000 2.469 91 G HA2 -0.283 3.679 3.960 0.003 0.000 0.220 91 G HA3 -0.283 3.679 3.960 0.003 0.000 0.220 91 G C 1.819 176.495 174.900 -0.374 0.000 1.136 91 G CA 0.811 45.656 45.100 -0.424 0.000 0.759 91 G HN 0.396 nan 8.290 nan 0.000 0.562 92 K N -0.903 119.411 120.400 -0.144 0.000 2.209 92 K HA -0.082 4.240 4.320 0.003 0.000 0.204 92 K C 2.139 178.728 176.600 -0.019 0.000 1.048 92 K CA 0.990 57.226 56.287 -0.085 0.000 0.940 92 K CB -0.221 32.283 32.500 0.006 0.000 0.729 92 K HN 0.445 nan 8.250 nan 0.000 0.451 93 Y N 0.788 121.021 120.300 -0.112 0.000 2.220 93 Y HA -0.181 4.371 4.550 0.003 0.000 0.291 93 Y C 1.526 177.413 175.900 -0.022 0.000 1.129 93 Y CA 1.129 59.198 58.100 -0.051 0.000 1.161 93 Y CB -0.048 38.404 38.460 -0.012 0.000 0.997 93 Y HN 0.092 nan 8.280 nan 0.000 0.522 94 F N -1.348 118.323 119.950 -0.465 0.000 2.706 94 F HA 0.459 4.993 4.527 0.011 0.000 0.313 94 F C -0.464 175.232 175.800 -0.173 0.000 1.096 94 F CA -0.619 57.111 58.000 -0.451 0.000 1.219 94 F CB -0.204 38.490 39.000 -0.511 0.000 1.051 94 F HN -0.246 nan 8.300 nan 0.000 0.568 95 I N 2.061 122.093 120.570 -0.897 0.000 2.306 95 I HA 0.349 4.521 4.170 0.003 0.000 0.288 95 I C 1.354 177.244 176.117 -0.377 0.000 1.036 95 I CA -0.547 60.329 61.300 -0.706 0.000 1.221 95 I CB 1.306 38.799 38.000 -0.845 0.000 1.385 95 I HN 0.307 nan 8.210 nan 0.000 0.472 96 G N 5.440 114.074 108.800 -0.277 0.000 2.394 96 G HA2 -0.006 3.956 3.960 0.003 0.000 0.214 96 G HA3 -0.006 3.956 3.960 0.003 0.000 0.214 96 G C 0.496 175.292 174.900 -0.173 0.000 1.176 96 G CA 0.509 45.489 45.100 -0.199 0.000 0.786 96 G HN 0.605 nan 8.290 nan 0.000 0.533 97 Q N -1.262 118.431 119.800 -0.178 0.000 2.377 97 Q HA 0.661 5.002 4.340 0.003 0.000 0.279 97 Q C -2.094 173.824 176.000 -0.137 0.000 1.049 97 Q CA -0.772 54.949 55.803 -0.138 0.000 0.825 97 Q CB 2.958 31.630 28.738 -0.109 0.000 1.401 97 Q HN 0.131 nan 8.270 nan 0.000 0.404 98 L N 1.829 122.986 121.223 -0.110 0.000 2.436 98 L HA 0.577 4.919 4.340 0.003 0.000 0.268 98 L C -1.831 174.997 176.870 -0.069 0.000 0.974 98 L CA -0.444 54.351 54.840 -0.076 0.000 0.826 98 L CB 1.934 43.941 42.059 -0.087 0.000 1.291 98 L HN 0.474 nan 8.230 nan 0.000 0.406 99 K N 5.946 126.291 120.400 -0.091 0.000 2.425 99 K HA 0.712 5.034 4.320 0.003 0.000 0.259 99 K C -2.848 173.534 176.600 -0.364 0.000 0.978 99 K CA -2.085 54.049 56.287 -0.255 0.000 0.883 99 K CB 1.586 33.867 32.500 -0.365 0.000 1.110 99 K HN 0.217 nan 8.250 nan 0.000 0.436 100 P HA 0.368 nan 4.420 nan 0.000 0.292 100 P C -1.191 175.769 177.300 -0.566 0.000 1.283 100 P CA -0.401 62.413 63.100 -0.476 0.000 0.835 100 P CB 0.621 32.198 31.700 -0.205 0.000 1.017 101 F N 0.846 120.634 119.950 -0.269 0.000 2.477 101 F HA 0.301 4.829 4.527 0.003 0.000 0.335 101 F C -0.048 175.634 175.800 -0.196 0.000 1.130 101 F CA -1.011 56.883 58.000 -0.177 0.000 0.948 101 F CB 1.334 40.250 39.000 -0.140 0.000 1.154 101 F HN -0.067 nan 8.300 nan 0.000 0.439 102 V N 2.974 122.912 119.914 0.040 0.000 2.455 102 V HA 0.323 4.444 4.120 0.003 0.000 0.273 102 V C 0.412 176.498 176.094 -0.014 0.000 1.045 102 V CA -0.459 61.830 62.300 -0.018 0.000 0.976 102 V CB 0.907 32.707 31.823 -0.037 0.000 0.993 102 V HN 0.882 nan 8.190 nan 0.000 0.475 103 T N 1.847 116.371 114.554 -0.049 0.000 2.927 103 T HA 0.637 4.988 4.350 0.003 0.000 0.281 103 T C -0.501 174.162 174.700 -0.062 0.000 0.998 103 T CA -0.761 61.298 62.100 -0.068 0.000 1.019 103 T CB 2.156 70.962 68.868 -0.104 0.000 1.061 103 T HN 0.741 nan 8.240 nan 0.000 0.518 104 E N 0.674 120.839 120.200 -0.059 0.000 2.246 104 E HA 0.333 4.684 4.350 0.003 0.000 0.266 104 E C -1.179 175.395 176.600 -0.044 0.000 0.880 104 E CA -0.588 55.784 56.400 -0.046 0.000 0.762 104 E CB 1.878 31.556 29.700 -0.037 0.000 1.180 104 E HN 0.698 nan 8.360 nan 0.000 0.416 105 E N 3.509 123.687 120.200 -0.036 0.000 2.331 105 E HA 0.179 4.530 4.350 0.003 0.000 0.272 105 E C 0.095 176.682 176.600 -0.021 0.000 1.036 105 E CA 0.053 56.437 56.400 -0.027 0.000 0.864 105 E CB 1.052 30.742 29.700 -0.017 0.000 1.035 105 E HN 0.633 nan 8.360 nan 0.000 0.408 106 L N 3.312 124.524 121.223 -0.018 0.000 2.638 106 L HA 0.256 4.598 4.340 0.003 0.000 0.232 106 L C 0.068 176.932 176.870 -0.010 0.000 1.099 106 L CA -0.205 54.626 54.840 -0.016 0.000 0.883 106 L CB 0.299 42.347 42.059 -0.018 0.000 1.136 106 L HN 0.406 nan 8.230 nan 0.000 0.492 107 V N 0.000 119.910 119.914 -0.007 0.000 2.409 107 V HA 0.000 4.122 4.120 0.003 0.000 0.244 107 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 107 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556