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 3i1t_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQEQTMLNV ADNSGARRVM CIKVLGGSHR RYAGVGDIIK ITIKEAIPRG DATA SEQUENCE KVKKGDVLKA VVVRTKKGVR RPDGSVIRFD GNACVLLNNN SEQPIGTRIF DATA SEQUENCE GPVTRELRSE KFMKIISLAP EV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.104 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.194 0.000 1.302 2 I N 2.005 122.661 120.570 0.145 0.000 3.233 2 I HA 0.271 4.441 4.170 0.000 0.000 0.228 2 I C 0.949 177.148 176.117 0.136 0.000 1.039 2 I CA 2.048 63.416 61.300 0.113 0.000 1.455 2 I CB -0.314 37.730 38.000 0.074 0.000 1.311 2 I HN 1.030 nan 8.210 nan 0.000 0.437 3 Q N 0.642 120.503 119.800 0.102 0.000 0.647 3 Q HA -0.184 4.156 4.340 0.000 0.000 0.152 3 Q C -0.740 175.271 176.000 0.018 0.000 1.120 3 Q CA 0.036 55.862 55.803 0.040 0.000 0.199 3 Q CB -1.255 27.513 28.738 0.049 0.000 5.568 3 Q HN 0.410 nan 8.270 nan 0.000 0.288 4 E N 2.059 122.252 120.200 -0.012 0.000 2.452 4 E HA -0.030 4.320 4.350 0.000 0.000 0.261 4 E C 0.097 176.698 176.600 0.001 0.000 0.987 4 E CA 0.772 57.165 56.400 -0.012 0.000 0.926 4 E CB 0.390 30.072 29.700 -0.030 0.000 0.934 4 E HN 0.492 nan 8.360 nan 0.000 0.452 5 Q N -0.142 119.660 119.800 0.003 0.000 1.132 5 Q HA -0.182 4.158 4.340 0.000 0.000 0.274 5 Q C -0.467 175.543 176.000 0.015 0.000 1.018 5 Q CA 1.091 56.899 55.803 0.008 0.000 0.803 5 Q CB -1.932 26.812 28.738 0.009 0.000 3.782 5 Q HN 0.848 nan 8.270 nan 0.000 0.426 6 T N 0.076 114.642 114.554 0.020 0.000 0.559 6 T HA -0.131 4.220 4.350 0.000 0.000 0.772 6 T C -0.269 174.442 174.700 0.019 0.000 0.992 6 T CA 0.858 62.973 62.100 0.024 0.000 4.066 6 T CB -0.438 68.451 68.868 0.034 0.000 2.296 6 T HN 0.437 nan 8.240 nan 0.000 0.396 7 M N 3.772 123.382 119.600 0.017 0.000 2.084 7 M HA 0.567 5.047 4.480 0.000 0.000 0.351 7 M C -0.764 175.544 176.300 0.013 0.000 1.240 7 M CA -0.524 54.783 55.300 0.012 0.000 1.083 7 M CB 0.426 33.031 32.600 0.009 0.000 1.593 7 M HN 0.525 nan 8.290 nan 0.000 0.463 8 L N 4.223 125.453 121.223 0.011 0.000 2.334 8 L HA 0.536 4.876 4.340 0.000 0.000 0.276 8 L C 0.075 176.947 176.870 0.005 0.000 1.014 8 L CA -0.265 54.581 54.840 0.010 0.000 0.815 8 L CB 1.625 43.691 42.059 0.012 0.000 1.268 8 L HN 0.651 nan 8.230 nan 0.000 0.428 9 N N 0.200 118.901 118.700 0.001 0.000 2.408 9 N HA 0.497 5.237 4.740 0.000 0.000 0.260 9 N C -1.113 174.397 175.510 0.001 0.000 1.242 9 N CA -0.824 52.224 53.050 -0.004 0.000 0.959 9 N CB 1.515 39.996 38.487 -0.010 0.000 1.201 9 N HN 0.212 nan 8.380 nan 0.000 0.511 10 V N 1.097 121.012 119.914 0.002 0.000 2.394 10 V HA 0.340 4.460 4.120 0.000 0.000 0.282 10 V C 0.423 176.553 176.094 0.060 0.000 1.031 10 V CA -0.135 62.180 62.300 0.025 0.000 0.881 10 V CB 1.077 32.914 31.823 0.023 0.000 0.982 10 V HN 0.903 nan 8.190 nan 0.000 0.451 11 A N 3.994 126.864 122.820 0.082 0.000 2.275 11 A HA 0.245 4.565 4.320 0.000 0.000 0.212 11 A C 0.590 178.315 177.584 0.236 0.000 1.201 11 A CA 0.106 52.225 52.037 0.136 0.000 0.843 11 A CB -0.319 18.706 19.000 0.042 0.000 0.873 11 A HN 0.850 nan 8.150 nan 0.000 0.492 12 D N -0.574 119.962 120.400 0.227 0.000 2.621 12 D HA 0.222 4.862 4.640 0.000 0.000 0.255 12 D C -0.346 176.211 176.300 0.429 0.000 1.122 12 D CA -0.781 53.361 54.000 0.238 0.000 1.096 12 D CB -0.113 40.748 40.800 0.101 0.000 1.282 12 D HN 0.399 nan 8.370 nan 0.000 0.619 13 N N -1.512 117.412 118.700 0.373 0.000 2.463 13 N HA 0.319 5.059 4.740 0.000 0.000 0.270 13 N C -0.559 175.037 175.510 0.143 0.000 1.205 13 N CA -0.723 52.530 53.050 0.337 0.000 0.974 13 N CB 1.014 39.699 38.487 0.330 0.000 1.197 13 N HN 0.487 nan 8.380 nan 0.000 0.504 14 S N -0.539 115.216 115.700 0.091 0.000 3.388 14 S HA -0.034 4.436 4.470 0.000 0.000 0.569 14 S C 0.656 175.278 174.600 0.036 0.000 0.676 14 S CA 0.742 58.970 58.200 0.048 0.000 1.373 14 S CB -1.479 61.747 63.200 0.043 0.000 1.106 14 S HN 1.572 nan 8.310 nan 0.000 0.833 15 G N 2.227 111.038 108.800 0.018 0.000 2.559 15 G HA2 0.444 4.404 3.960 0.000 0.000 0.202 15 G HA3 0.444 4.404 3.960 0.000 0.000 0.202 15 G C 0.541 175.441 174.900 -0.001 0.000 0.992 15 G CA 1.037 46.145 45.100 0.012 0.000 0.764 15 G HN 2.421 nan 8.290 nan 0.000 0.525 16 A N -0.179 122.632 122.820 -0.015 0.000 6.152 16 A HA -0.100 4.220 4.320 0.000 0.000 0.308 16 A C 1.143 178.709 177.584 -0.030 0.000 1.919 16 A CA 2.122 54.138 52.037 -0.034 0.000 0.811 16 A CB -1.032 17.951 19.000 -0.029 0.000 1.220 16 A HN 1.376 nan 8.150 nan 0.000 0.409 17 R N 0.368 120.848 120.500 -0.034 0.000 2.847 17 R HA 0.248 4.588 4.340 0.000 0.000 0.157 17 R C 0.229 176.521 176.300 -0.013 0.000 0.803 17 R CA 0.250 56.334 56.100 -0.026 0.000 1.442 17 R CB -0.118 30.165 30.300 -0.029 0.000 0.748 17 R HN 0.811 nan 8.270 nan 0.000 0.554 18 R N -0.217 120.277 120.500 -0.010 0.000 3.036 18 R HA -0.179 4.161 4.340 0.000 0.000 0.186 18 R C -1.229 175.071 176.300 -0.001 0.000 0.923 18 R CA 0.303 56.400 56.100 -0.004 0.000 0.922 18 R CB -0.962 29.335 30.300 -0.005 0.000 2.283 18 R HN 0.189 nan 8.270 nan 0.000 0.400 19 V N 5.314 125.230 119.914 0.003 0.000 2.569 19 V HA 0.318 4.438 4.120 0.000 0.000 0.301 19 V C 0.057 176.156 176.094 0.008 0.000 1.044 19 V CA -0.656 61.648 62.300 0.006 0.000 0.874 19 V CB 1.912 33.740 31.823 0.009 0.000 1.002 19 V HN 0.598 nan 8.190 nan 0.000 0.424 20 M N 5.058 124.662 119.600 0.007 0.000 2.363 20 M HA 0.565 5.045 4.480 0.000 0.000 0.343 20 M C -0.144 176.161 176.300 0.009 0.000 1.165 20 M CA -0.220 55.085 55.300 0.008 0.000 1.046 20 M CB 1.303 33.906 32.600 0.006 0.000 1.648 20 M HN 0.814 nan 8.290 nan 0.000 0.452 21 C N 6.162 125.469 119.300 0.011 0.000 2.601 21 C HA 0.415 4.875 4.460 0.000 0.000 0.409 21 C C 1.245 176.237 174.990 0.003 0.000 1.293 21 C CA -0.371 58.653 59.018 0.010 0.000 2.101 21 C CB -0.960 26.790 27.740 0.015 0.000 2.639 21 C HN 1.001 nan 8.230 nan 0.000 0.592 22 I N 0.653 121.223 120.570 0.000 0.000 4.403 22 I HA 0.531 4.701 4.170 0.000 0.000 0.331 22 I C -0.187 175.922 176.117 -0.013 0.000 1.327 22 I CA -0.014 61.282 61.300 -0.007 0.000 1.175 22 I CB -0.150 37.847 38.000 -0.005 0.000 1.165 22 I HN 0.409 nan 8.210 nan 0.000 0.413 23 K N 1.292 121.686 120.400 -0.010 0.000 2.575 23 K HA 0.414 4.734 4.320 0.000 0.000 0.255 23 K C -1.114 175.481 176.600 -0.009 0.000 0.953 23 K CA -0.353 55.925 56.287 -0.016 0.000 0.840 23 K CB 2.273 34.765 32.500 -0.014 0.000 1.303 23 K HN -0.064 nan 8.250 nan 0.000 0.438 24 V N 5.960 125.863 119.914 -0.018 0.000 2.096 24 V HA 0.212 4.332 4.120 0.000 0.000 0.259 24 V C 0.712 176.805 176.094 -0.001 0.000 1.420 24 V CA -0.776 61.520 62.300 -0.006 0.000 1.336 24 V CB -1.631 30.180 31.823 -0.019 0.000 1.394 24 V HN 0.593 nan 8.190 nan 0.000 0.494 25 L N 0.789 122.016 121.223 0.008 0.000 2.472 25 L HA 0.732 5.072 4.340 0.000 0.000 0.273 25 L C 1.236 178.118 176.870 0.019 0.000 1.254 25 L CA 0.628 55.475 54.840 0.012 0.000 0.823 25 L CB -0.330 41.739 42.059 0.017 0.000 1.096 25 L HN 0.579 nan 8.230 nan 0.000 0.521 26 G N -0.609 108.203 108.800 0.021 0.000 2.231 26 G HA2 0.063 4.023 3.960 0.000 0.000 0.206 26 G HA3 0.063 4.023 3.960 0.000 0.000 0.206 26 G C 0.175 175.090 174.900 0.024 0.000 0.996 26 G CA -0.314 44.802 45.100 0.026 0.000 0.645 26 G HN 1.411 nan 8.290 nan 0.000 0.498 27 G N -0.620 108.192 108.800 0.021 0.000 2.718 27 G HA2 0.612 4.572 3.960 0.000 0.000 0.295 27 G HA3 0.612 4.572 3.960 0.000 0.000 0.295 27 G C -0.631 174.286 174.900 0.028 0.000 1.421 27 G CA 0.485 45.600 45.100 0.026 0.000 0.902 27 G HN 0.947 nan 8.290 nan 0.000 0.501 28 S N 1.534 117.259 115.700 0.041 0.000 2.409 28 S HA 0.400 4.870 4.470 0.000 0.000 0.308 28 S C 0.342 175.022 174.600 0.133 0.000 1.080 28 S CA -0.289 57.947 58.200 0.060 0.000 1.081 28 S CB 0.111 63.341 63.200 0.050 0.000 1.009 28 S HN 0.946 nan 8.310 nan 0.000 0.502 29 H N 1.107 120.162 119.070 -0.024 0.000 2.984 29 H HA -0.124 4.432 4.556 0.000 0.000 0.297 29 H C 0.342 175.640 175.328 -0.051 0.000 1.295 29 H CA 0.506 56.533 56.048 -0.035 0.000 1.158 29 H CB -0.926 28.819 29.762 -0.028 0.000 1.361 29 H HN 0.642 nan 8.280 nan 0.000 0.416 30 R N -0.558 119.963 120.500 0.036 0.000 3.038 30 R HA 0.270 4.610 4.340 0.000 0.000 0.263 30 R C 1.590 177.833 176.300 -0.096 0.000 1.208 30 R CA 0.242 56.340 56.100 -0.004 0.000 1.116 30 R CB 0.558 30.850 30.300 -0.015 0.000 1.045 30 R HN 0.251 nan 8.270 nan 0.000 0.549 31 R N -1.204 119.180 120.500 -0.194 0.000 4.650 31 R HA 0.174 4.514 4.340 0.000 0.000 0.128 31 R C -0.246 175.744 176.300 -0.518 0.000 1.329 31 R CA 0.399 56.191 56.100 -0.514 0.000 0.975 31 R CB -0.203 29.570 30.300 -0.878 0.000 1.371 31 R HN 0.378 nan 8.270 nan 0.000 0.424 32 Y N 0.380 120.691 120.300 0.018 0.000 2.496 32 Y HA 0.742 5.292 4.550 0.000 0.000 0.331 32 Y C 0.358 176.265 175.900 0.012 0.000 1.140 32 Y CA -1.118 56.991 58.100 0.013 0.000 1.166 32 Y CB 1.255 39.723 38.460 0.014 0.000 1.249 32 Y HN 0.250 nan 8.280 nan 0.000 0.479 33 A N 0.521 123.442 122.820 0.168 0.000 2.282 33 A HA 0.961 5.281 4.320 0.000 0.000 0.324 33 A C -0.194 177.441 177.584 0.085 0.000 1.119 33 A CA -0.365 51.730 52.037 0.096 0.000 0.880 33 A CB 1.060 20.097 19.000 0.061 0.000 1.294 33 A HN 1.137 nan 8.150 nan 0.000 0.493 34 G N -1.057 107.771 108.800 0.048 0.000 2.596 34 G HA2 0.608 4.568 3.960 0.000 0.000 0.300 34 G HA3 0.608 4.568 3.960 0.000 0.000 0.300 34 G C 0.095 174.998 174.900 0.004 0.000 1.370 34 G CA 0.665 45.785 45.100 0.034 0.000 1.170 34 G HN 2.226 nan 8.290 nan 0.000 0.594 35 V N 0.894 120.810 119.914 0.003 0.000 0.686 35 V HA -0.396 3.724 4.120 0.000 0.000 0.092 35 V C 2.610 178.640 176.094 -0.106 0.000 0.889 35 V CA 2.684 64.962 62.300 -0.036 0.000 3.119 35 V CB -1.442 30.376 31.823 -0.007 0.000 0.257 35 V HN 2.332 nan 8.190 nan 0.000 0.202 36 G N 1.800 110.513 108.800 -0.145 0.000 2.537 36 G HA2 -0.085 3.875 3.960 0.000 0.000 0.220 36 G HA3 -0.085 3.875 3.960 0.000 0.000 0.220 36 G C 0.346 175.125 174.900 -0.202 0.000 1.111 36 G CA 0.961 45.902 45.100 -0.266 0.000 0.748 36 G HN 0.943 nan 8.290 nan 0.000 0.564 37 D N -0.209 120.141 120.400 -0.083 0.000 2.357 37 D HA 0.280 4.920 4.640 0.000 0.000 0.242 37 D C 0.505 176.812 176.300 0.012 0.000 1.153 37 D CA 0.096 54.085 54.000 -0.018 0.000 0.918 37 D CB 1.425 42.231 40.800 0.011 0.000 1.181 37 D HN 0.011 nan 8.370 nan 0.000 0.435 38 I N 1.773 122.374 120.570 0.052 0.000 2.460 38 I HA 0.290 4.460 4.170 0.000 0.000 0.298 38 I C -0.227 175.920 176.117 0.051 0.000 0.989 38 I CA -0.790 60.556 61.300 0.077 0.000 1.173 38 I CB 1.484 39.550 38.000 0.109 0.000 1.338 38 I HN 0.034 nan 8.210 nan 0.000 0.456 39 I N 4.166 124.764 120.570 0.047 0.000 2.498 39 I HA 0.380 4.550 4.170 0.000 0.000 0.290 39 I C -0.259 175.875 176.117 0.028 0.000 1.032 39 I CA -1.172 60.147 61.300 0.033 0.000 1.073 39 I CB 1.335 39.353 38.000 0.029 0.000 1.251 39 I HN 0.444 nan 8.210 nan 0.000 0.426 40 K N 4.303 124.715 120.400 0.019 0.000 2.322 40 K HA 0.585 4.905 4.320 0.000 0.000 0.283 40 K C -1.141 175.466 176.600 0.012 0.000 1.042 40 K CA 0.134 56.430 56.287 0.014 0.000 0.958 40 K CB 0.633 33.138 32.500 0.008 0.000 0.984 40 K HN 0.586 nan 8.250 nan 0.000 0.473 41 I N 1.747 122.325 120.570 0.012 0.000 2.969 41 I HA 0.353 4.523 4.170 0.000 0.000 0.307 41 I C -0.998 175.124 176.117 0.008 0.000 1.149 41 I CA -0.160 61.147 61.300 0.011 0.000 1.008 41 I CB 2.791 40.801 38.000 0.016 0.000 1.232 41 I HN 0.586 nan 8.210 nan 0.000 0.435 42 T N 6.093 120.651 114.554 0.006 0.000 2.892 42 T HA 0.480 4.830 4.350 0.000 0.000 0.311 42 T C -0.263 174.440 174.700 0.004 0.000 1.033 42 T CA -0.344 61.758 62.100 0.004 0.000 0.991 42 T CB 0.385 69.254 68.868 0.002 0.000 0.981 42 T HN 0.179 nan 8.240 nan 0.000 0.457 43 I N 3.920 124.493 120.570 0.005 0.000 2.752 43 I HA 0.029 4.199 4.170 0.000 0.000 0.286 43 I C 1.185 177.303 176.117 0.001 0.000 1.180 43 I CA 0.818 62.120 61.300 0.004 0.000 1.404 43 I CB 0.029 38.031 38.000 0.004 0.000 1.389 43 I HN 0.669 nan 8.210 nan 0.000 0.549 44 K N 4.268 124.668 120.400 0.000 0.000 2.447 44 K HA 0.089 4.409 4.320 0.000 0.000 0.205 44 K C 0.798 177.396 176.600 -0.003 0.000 1.059 44 K CA -0.020 56.266 56.287 -0.001 0.000 1.065 44 K CB 1.106 33.606 32.500 -0.001 0.000 0.885 44 K HN 0.480 nan 8.250 nan 0.000 0.545 45 E N 0.762 120.960 120.200 -0.004 0.000 3.100 45 E HA 0.286 4.636 4.350 0.000 0.000 0.191 45 E C -0.809 175.786 176.600 -0.009 0.000 1.097 45 E CA 0.847 57.242 56.400 -0.008 0.000 1.339 45 E CB 0.567 30.260 29.700 -0.012 0.000 1.330 45 E HN 0.140 nan 8.360 nan 0.000 0.511 46 A N 0.521 123.337 122.820 -0.008 0.000 2.410 46 A HA -0.214 4.106 4.320 0.000 0.000 0.677 46 A C -0.170 177.408 177.584 -0.010 0.000 0.182 46 A CA 0.930 52.963 52.037 -0.006 0.000 0.178 46 A CB -1.407 17.591 19.000 -0.003 0.000 3.914 46 A HN 0.368 nan 8.150 nan 0.000 0.540 47 I N 5.314 125.878 120.570 -0.010 0.000 2.353 47 I HA 0.230 4.400 4.170 0.000 0.000 0.293 47 I C -0.520 175.593 176.117 -0.007 0.000 0.992 47 I CA -1.993 59.299 61.300 -0.012 0.000 1.268 47 I CB 1.552 39.541 38.000 -0.018 0.000 1.387 47 I HN 0.681 nan 8.210 nan 0.000 0.478 48 P HA -0.286 nan 4.420 nan 0.000 0.224 48 P C 0.752 178.051 177.300 -0.002 0.000 1.153 48 P CA 1.904 65.001 63.100 -0.004 0.000 0.947 48 P CB -0.080 31.617 31.700 -0.005 0.000 0.790 49 R N -0.468 120.032 120.500 -0.001 0.000 0.578 49 R HA 0.385 4.725 4.340 0.000 0.000 0.048 49 R C 1.509 177.812 176.300 0.004 0.000 0.480 49 R CA 0.247 56.349 56.100 0.002 0.000 2.166 49 R CB -1.539 28.764 30.300 0.004 0.000 0.498 49 R HN 0.258 nan 8.270 nan 0.000 0.803 50 G N -0.007 108.798 108.800 0.008 0.000 2.698 50 G HA2 -0.334 3.626 3.960 0.000 0.000 0.233 50 G HA3 -0.334 3.626 3.960 0.000 0.000 0.233 50 G C 0.036 174.942 174.900 0.011 0.000 1.352 50 G CA 0.542 45.649 45.100 0.012 0.000 0.879 50 G HN 0.612 nan 8.290 nan 0.000 0.567 51 K N -1.419 118.989 120.400 0.013 0.000 2.325 51 K HA 0.462 4.782 4.320 0.000 0.000 0.203 51 K C 1.240 177.845 176.600 0.008 0.000 1.128 51 K CA 0.898 57.192 56.287 0.011 0.000 0.931 51 K CB 0.406 32.914 32.500 0.014 0.000 1.125 51 K HN 1.089 nan 8.250 nan 0.000 0.487 52 V N 1.189 121.108 119.914 0.009 0.000 2.732 52 V HA 0.494 4.614 4.120 0.000 0.000 0.310 52 V C -0.947 175.150 176.094 0.005 0.000 1.053 52 V CA -0.961 61.343 62.300 0.007 0.000 0.957 52 V CB 1.411 33.239 31.823 0.009 0.000 1.018 52 V HN 0.211 nan 8.190 nan 0.000 0.452 53 K N 2.050 122.452 120.400 0.003 0.000 2.328 53 K HA 0.556 4.876 4.320 0.000 0.000 0.246 53 K C -0.698 175.903 176.600 0.001 0.000 0.955 53 K CA -1.026 55.262 56.287 0.002 0.000 0.817 53 K CB 1.949 34.449 32.500 0.001 0.000 1.208 53 K HN 0.724 nan 8.250 nan 0.000 0.432 54 K N 0.954 121.354 120.400 -0.000 0.000 2.402 54 K HA 0.086 4.406 4.320 0.000 0.000 0.279 54 K C 0.411 177.011 176.600 -0.000 0.000 1.082 54 K CA 0.876 57.162 56.287 -0.000 0.000 1.080 54 K CB -0.095 32.404 32.500 -0.002 0.000 0.899 54 K HN 1.033 nan 8.250 nan 0.000 0.469 55 G N 2.522 111.323 108.800 0.000 0.000 2.485 55 G HA2 -0.161 3.799 3.960 0.000 0.000 0.181 55 G HA3 -0.161 3.799 3.960 0.000 0.000 0.181 55 G C -0.706 174.194 174.900 0.001 0.000 0.999 55 G CA -0.454 44.646 45.100 0.000 0.000 0.721 55 G HN 0.613 nan 8.290 nan 0.000 0.486 56 D N 0.404 120.805 120.400 0.002 0.000 2.382 56 D HA 0.406 5.046 4.640 0.000 0.000 0.245 56 D C 0.009 176.311 176.300 0.003 0.000 1.120 56 D CA 0.155 54.157 54.000 0.002 0.000 0.890 56 D CB 2.416 43.218 40.800 0.003 0.000 1.201 56 D HN 0.228 nan 8.370 nan 0.000 0.433 57 V N 4.779 124.695 119.914 0.003 0.000 2.266 57 V HA 0.310 4.430 4.120 0.000 0.000 0.266 57 V C -0.885 175.212 176.094 0.005 0.000 1.036 57 V CA -0.318 61.984 62.300 0.003 0.000 0.828 57 V CB -0.265 31.559 31.823 0.002 0.000 1.081 57 V HN 0.345 nan 8.190 nan 0.000 0.449 58 L N 5.587 126.814 121.223 0.007 0.000 2.341 58 L HA 0.643 4.983 4.340 0.000 0.000 0.267 58 L C 0.058 176.936 176.870 0.013 0.000 1.009 58 L CA -1.039 53.806 54.840 0.008 0.000 0.819 58 L CB 2.436 44.499 42.059 0.007 0.000 1.323 58 L HN 0.496 nan 8.230 nan 0.000 0.425 59 K N 1.251 121.661 120.400 0.016 0.000 2.120 59 K HA 0.824 5.144 4.320 0.000 0.000 0.245 59 K C -0.682 175.938 176.600 0.033 0.000 1.024 59 K CA -0.570 55.732 56.287 0.024 0.000 0.906 59 K CB 1.323 33.839 32.500 0.027 0.000 1.051 59 K HN 0.607 nan 8.250 nan 0.000 0.491 60 A N 0.304 123.151 122.820 0.045 0.000 2.610 60 A HA 0.487 4.807 4.320 0.000 0.000 0.291 60 A C -1.136 176.497 177.584 0.082 0.000 1.086 60 A CA -0.669 51.404 52.037 0.060 0.000 0.677 60 A CB 1.548 20.575 19.000 0.045 0.000 1.278 60 A HN 0.796 nan 8.150 nan 0.000 0.414 61 V N -0.073 119.908 119.914 0.112 0.000 2.483 61 V HA 0.773 4.893 4.120 0.000 0.000 0.295 61 V C 0.208 176.328 176.094 0.043 0.000 1.035 61 V CA -0.726 61.642 62.300 0.112 0.000 0.896 61 V CB 0.920 32.893 31.823 0.250 0.000 0.986 61 V HN 0.918 nan 8.190 nan 0.000 0.447 62 V N 4.279 124.195 119.914 0.004 0.000 3.287 62 V HA 0.153 4.273 4.120 0.000 0.000 0.306 62 V C 1.156 177.221 176.094 -0.049 0.000 1.103 62 V CA 0.714 63.005 62.300 -0.015 0.000 1.159 62 V CB 1.154 32.971 31.823 -0.010 0.000 1.036 62 V HN 0.888 nan 8.190 nan 0.000 0.487 63 V N 1.825 121.695 119.914 -0.073 0.000 3.141 63 V HA 0.272 4.392 4.120 0.000 0.000 0.225 63 V C 0.432 176.389 176.094 -0.229 0.000 1.352 63 V CA 0.269 62.493 62.300 -0.127 0.000 1.316 63 V CB 0.516 32.268 31.823 -0.118 0.000 1.126 63 V HN 0.799 nan 8.190 nan 0.000 0.493 64 R N 0.697 121.041 120.500 -0.259 0.000 2.621 64 R HA 0.660 5.000 4.340 0.000 0.000 0.292 64 R C -0.675 175.612 176.300 -0.021 0.000 0.969 64 R CA -0.011 55.839 56.100 -0.417 0.000 0.887 64 R CB 2.092 31.954 30.300 -0.729 0.000 1.180 64 R HN 0.457 nan 8.270 nan 0.000 0.450 65 T N -1.909 112.786 114.554 0.235 0.000 2.916 65 T HA 0.334 4.684 4.350 0.000 0.000 0.292 65 T C 0.521 175.355 174.700 0.224 0.000 1.064 65 T CA -1.084 61.124 62.100 0.179 0.000 1.011 65 T CB 2.164 71.104 68.868 0.120 0.000 1.152 65 T HN 0.498 nan 8.240 nan 0.000 0.510 66 K N -0.118 120.352 120.400 0.116 0.000 2.418 66 K HA 0.120 4.440 4.320 0.000 0.000 0.195 66 K C 1.819 178.438 176.600 0.032 0.000 1.035 66 K CA 0.475 56.810 56.287 0.080 0.000 1.003 66 K CB 0.060 32.589 32.500 0.049 0.000 0.793 66 K HN 0.635 nan 8.250 nan 0.000 0.494 67 K N -0.414 120.002 120.400 0.027 0.000 2.308 67 K HA 0.042 4.362 4.320 0.000 0.000 0.197 67 K C 0.660 177.248 176.600 -0.020 0.000 1.049 67 K CA 0.788 57.067 56.287 -0.013 0.000 0.991 67 K CB 0.312 32.792 32.500 -0.034 0.000 0.836 67 K HN 0.227 nan 8.250 nan 0.000 0.500 68 G N 0.326 109.145 108.800 0.033 0.000 2.601 68 G HA2 -0.270 3.690 3.960 0.000 0.000 0.252 68 G HA3 -0.270 3.690 3.960 0.000 0.000 0.252 68 G C -0.590 174.313 174.900 0.006 0.000 1.294 68 G CA -0.176 44.934 45.100 0.016 0.000 0.912 68 G HN 0.223 nan 8.290 nan 0.000 0.574 69 V N 0.245 120.143 119.914 -0.027 0.000 3.074 69 V HA 0.951 5.071 4.120 0.000 0.000 0.314 69 V C 0.076 176.145 176.094 -0.042 0.000 1.117 69 V CA -0.321 61.970 62.300 -0.015 0.000 1.014 69 V CB 2.012 33.843 31.823 0.014 0.000 1.057 69 V HN 1.354 nan 8.190 nan 0.000 0.438 70 R N 1.153 121.635 120.500 -0.029 0.000 2.510 70 R HA 0.759 5.099 4.340 0.000 0.000 0.287 70 R C -0.540 175.748 176.300 -0.020 0.000 1.084 70 R CA -0.870 55.211 56.100 -0.032 0.000 0.934 70 R CB 2.312 32.591 30.300 -0.035 0.000 1.201 70 R HN 0.554 nan 8.270 nan 0.000 0.431 71 R N 2.152 122.642 120.500 -0.018 0.000 1.776 71 R HA 0.419 4.759 4.340 0.000 0.000 0.146 71 R C -1.001 175.293 176.300 -0.010 0.000 2.057 71 R CA 0.195 56.288 56.100 -0.011 0.000 1.641 71 R CB -1.150 29.146 30.300 -0.007 0.000 1.256 71 R HN 0.518 nan 8.270 nan 0.000 0.478 72 P HA 0.058 nan 4.420 nan 0.000 0.207 72 P C 0.161 177.456 177.300 -0.009 0.000 1.208 72 P CA 1.002 64.097 63.100 -0.008 0.000 0.908 72 P CB -0.177 31.519 31.700 -0.006 0.000 0.744 73 D N -1.127 119.267 120.400 -0.011 0.000 2.350 73 D HA 0.000 4.640 4.640 0.000 0.000 0.216 73 D C 1.392 177.683 176.300 -0.015 0.000 0.968 73 D CA 1.280 55.273 54.000 -0.012 0.000 0.894 73 D CB -0.836 39.957 40.800 -0.012 0.000 0.909 73 D HN 0.444 nan 8.370 nan 0.000 0.520 74 G N 0.525 109.314 108.800 -0.017 0.000 2.159 74 G HA2 -0.277 3.683 3.960 0.000 0.000 0.227 74 G HA3 -0.277 3.683 3.960 0.000 0.000 0.227 74 G C 0.318 175.201 174.900 -0.027 0.000 0.986 74 G CA 0.320 45.407 45.100 -0.021 0.000 0.651 74 G HN 0.776 nan 8.290 nan 0.000 0.523 75 S N -0.427 115.257 115.700 -0.027 0.000 2.549 75 S HA 0.567 5.037 4.470 0.000 0.000 0.286 75 S C 0.318 174.891 174.600 -0.045 0.000 1.314 75 S CA 0.071 58.251 58.200 -0.034 0.000 1.062 75 S CB 2.212 65.394 63.200 -0.030 0.000 0.865 75 S HN 1.099 nan 8.310 nan 0.000 0.498 76 V N 4.085 123.963 119.914 -0.059 0.000 2.667 76 V HA 0.499 4.619 4.120 0.000 0.000 0.308 76 V C 0.002 176.024 176.094 -0.120 0.000 1.048 76 V CA -0.912 61.339 62.300 -0.081 0.000 0.928 76 V CB 1.524 33.299 31.823 -0.080 0.000 1.004 76 V HN 0.916 nan 8.190 nan 0.000 0.444 77 I N 4.964 125.432 120.570 -0.170 0.000 2.495 77 I HA 0.516 4.686 4.170 0.000 0.000 0.277 77 I C -0.018 175.777 176.117 -0.537 0.000 1.045 77 I CA -0.506 60.618 61.300 -0.294 0.000 1.135 77 I CB 0.916 38.762 38.000 -0.257 0.000 1.241 77 I HN 0.680 nan 8.210 nan 0.000 0.469 78 R N 5.436 125.632 120.500 -0.506 0.000 2.514 78 R HA 0.694 5.034 4.340 0.000 0.000 0.301 78 R C -1.615 174.334 176.300 -0.585 0.000 0.962 78 R CA -0.454 55.333 56.100 -0.522 0.000 0.882 78 R CB 1.419 31.590 30.300 -0.214 0.000 1.143 78 R HN 0.202 nan 8.270 nan 0.000 0.452 79 F N 1.127 121.074 119.950 -0.005 0.000 2.403 79 F HA 0.277 4.804 4.527 0.000 0.000 0.326 79 F C 0.859 176.658 175.800 -0.001 0.000 1.081 79 F CA -0.856 57.143 58.000 -0.001 0.000 1.041 79 F CB 1.015 40.017 39.000 0.003 0.000 1.234 79 F HN 0.535 nan 8.300 nan 0.000 0.503 80 D N 0.253 120.759 120.400 0.177 0.000 2.349 80 D HA 0.162 4.802 4.640 0.000 0.000 0.215 80 D C 0.777 177.132 176.300 0.091 0.000 1.016 80 D CA 0.427 54.484 54.000 0.095 0.000 0.870 80 D CB 0.138 40.976 40.800 0.064 0.000 0.917 80 D HN 0.600 nan 8.370 nan 0.000 0.524 81 G N -0.456 108.417 108.800 0.121 0.000 2.600 81 G HA2 0.389 4.349 3.960 0.000 0.000 0.303 81 G HA3 0.389 4.349 3.960 0.000 0.000 0.303 81 G C -0.582 174.360 174.900 0.071 0.000 1.253 81 G CA -0.640 44.504 45.100 0.073 0.000 0.974 81 G HN -0.168 nan 8.290 nan 0.000 0.483 82 N N 0.521 119.244 118.700 0.039 0.000 2.609 82 N HA 0.564 5.304 4.740 0.000 0.000 0.234 82 N C -0.256 175.256 175.510 0.004 0.000 1.001 82 N CA -0.139 52.928 53.050 0.029 0.000 0.926 82 N CB 1.588 40.094 38.487 0.031 0.000 1.130 82 N HN 0.714 nan 8.380 nan 0.000 0.510 83 A N 0.853 123.658 122.820 -0.025 0.000 2.322 83 A HA 0.801 5.121 4.320 0.000 0.000 0.327 83 A C -0.589 176.978 177.584 -0.029 0.000 1.134 83 A CA -0.585 51.432 52.037 -0.033 0.000 0.831 83 A CB 1.453 20.417 19.000 -0.060 0.000 1.288 83 A HN 0.608 nan 8.150 nan 0.000 0.472 84 C N -0.031 119.264 119.300 -0.009 0.000 3.173 84 C HA 0.720 5.180 4.460 0.000 0.000 0.310 84 C C -1.346 173.658 174.990 0.024 0.000 1.306 84 C CA -0.233 58.789 59.018 0.007 0.000 1.426 84 C CB 1.362 29.112 27.740 0.016 0.000 1.800 84 C HN 0.791 nan 8.230 nan 0.000 0.470 85 V N 5.083 125.020 119.914 0.038 0.000 2.444 85 V HA 0.414 4.534 4.120 0.000 0.000 0.294 85 V C -0.184 175.943 176.094 0.056 0.000 1.022 85 V CA -0.324 62.008 62.300 0.052 0.000 0.850 85 V CB 1.514 33.375 31.823 0.063 0.000 0.992 85 V HN 0.740 nan 8.190 nan 0.000 0.426 86 L N 6.495 127.746 121.223 0.046 0.000 2.380 86 L HA 0.523 4.863 4.340 0.000 0.000 0.273 86 L C -0.001 176.888 176.870 0.031 0.000 1.138 86 L CA 0.070 54.933 54.840 0.037 0.000 0.832 86 L CB 0.417 42.494 42.059 0.030 0.000 1.124 86 L HN 0.570 nan 8.230 nan 0.000 0.454 87 L N -0.173 121.065 121.223 0.025 0.000 2.257 87 L HA 0.630 4.970 4.340 0.000 0.000 0.257 87 L C 0.455 177.323 176.870 -0.005 0.000 1.033 87 L CA -1.081 53.761 54.840 0.004 0.000 0.835 87 L CB 1.174 43.226 42.059 -0.011 0.000 1.398 87 L HN 0.250 nan 8.230 nan 0.000 0.429 88 N N 1.353 120.041 118.700 -0.019 0.000 2.635 88 N HA -0.136 4.604 4.740 0.000 0.000 0.191 88 N C 0.775 176.276 175.510 -0.015 0.000 1.155 88 N CA 0.863 53.903 53.050 -0.018 0.000 0.927 88 N CB -0.780 37.691 38.487 -0.027 0.000 0.976 88 N HN 0.820 nan 8.380 nan 0.000 0.448 89 N N 0.939 119.632 118.700 -0.012 0.000 3.417 89 N HA -0.287 4.453 4.740 0.000 0.000 0.217 89 N C 0.514 176.016 175.510 -0.013 0.000 0.446 89 N CA 1.945 54.992 53.050 -0.006 0.000 2.117 89 N CB -1.671 36.815 38.487 -0.003 0.000 1.542 89 N HN 0.387 nan 8.380 nan 0.000 0.357 90 N N 0.748 119.440 118.700 -0.013 0.000 2.453 90 N HA 0.011 4.751 4.740 0.000 0.000 0.183 90 N C 0.785 176.279 175.510 -0.026 0.000 1.041 90 N CA 1.914 54.954 53.050 -0.016 0.000 0.900 90 N CB -0.453 38.027 38.487 -0.012 0.000 0.961 90 N HN 0.404 nan 8.380 nan 0.000 0.443 91 S N -0.321 115.359 115.700 -0.034 0.000 2.578 91 S HA 0.159 4.629 4.470 0.000 0.000 0.231 91 S C 0.022 174.578 174.600 -0.072 0.000 0.994 91 S CA -0.497 57.675 58.200 -0.046 0.000 0.956 91 S CB 0.806 63.983 63.200 -0.037 0.000 0.870 91 S HN 0.131 nan 8.310 nan 0.000 0.494 92 E N 1.007 121.158 120.200 -0.081 0.000 3.287 92 E HA -0.244 4.106 4.350 0.000 0.000 0.405 92 E C -0.351 176.169 176.600 -0.134 0.000 1.541 92 E CA 1.464 57.781 56.400 -0.137 0.000 1.405 92 E CB -1.433 28.134 29.700 -0.221 0.000 1.576 92 E HN 0.442 nan 8.360 nan 0.000 0.474 93 Q N 1.792 121.484 119.800 -0.179 0.000 3.019 93 Q HA -0.144 4.196 4.340 0.000 0.000 0.077 93 Q C -2.126 173.828 176.000 -0.077 0.000 1.589 93 Q CA 1.210 56.935 55.803 -0.129 0.000 0.362 93 Q CB -1.356 27.327 28.738 -0.093 0.000 0.627 93 Q HN 0.336 nan 8.270 nan 0.000 0.332 94 P HA -0.097 nan 4.420 nan 0.000 0.261 94 P C 1.055 178.347 177.300 -0.013 0.000 1.173 94 P CA 0.283 63.372 63.100 -0.018 0.000 0.760 94 P CB 0.494 32.194 31.700 0.000 0.000 0.783 95 I N 2.116 122.685 120.570 -0.003 0.000 2.118 95 I HA -0.207 3.963 4.170 0.000 0.000 0.241 95 I C 1.860 177.980 176.117 0.005 0.000 1.070 95 I CA 1.788 63.089 61.300 0.001 0.000 1.327 95 I CB -0.826 37.179 38.000 0.008 0.000 1.034 95 I HN 0.479 nan 8.210 nan 0.000 0.405 96 G N -0.137 108.673 108.800 0.015 0.000 2.527 96 G HA2 0.166 4.126 3.960 0.000 0.000 0.279 96 G HA3 0.166 4.126 3.960 0.000 0.000 0.279 96 G C 0.216 175.116 174.900 0.001 0.000 1.374 96 G CA 0.628 45.741 45.100 0.021 0.000 1.053 96 G HN 0.396 nan 8.290 nan 0.000 0.539 97 T N -3.548 111.001 114.554 -0.008 0.000 4.003 97 T HA 0.600 4.950 4.350 0.000 0.000 0.239 97 T C -0.189 174.470 174.700 -0.069 0.000 0.992 97 T CA -0.509 61.572 62.100 -0.030 0.000 1.317 97 T CB -0.021 68.836 68.868 -0.019 0.000 0.940 97 T HN 0.788 nan 8.240 nan 0.000 0.593 98 R N 0.345 120.776 120.500 -0.115 0.000 3.231 98 R HA 0.544 4.884 4.340 0.000 0.000 0.279 98 R C -2.223 173.860 176.300 -0.362 0.000 0.990 98 R CA -0.697 55.248 56.100 -0.258 0.000 0.879 98 R CB 0.890 30.995 30.300 -0.325 0.000 1.289 98 R HN 0.400 nan 8.270 nan 0.000 0.529 99 I N 2.795 123.066 120.570 -0.499 0.000 2.571 99 I HA 0.338 4.508 4.170 0.000 0.000 0.289 99 I C -0.986 174.852 176.117 -0.464 0.000 1.115 99 I CA -0.550 60.512 61.300 -0.397 0.000 1.045 99 I CB 1.915 39.822 38.000 -0.156 0.000 1.238 99 I HN 0.434 nan 8.210 nan 0.000 0.424 100 F N 4.739 124.678 119.950 -0.019 0.000 2.461 100 F HA 0.739 5.266 4.527 0.000 0.000 0.321 100 F C 0.871 176.654 175.800 -0.028 0.000 1.203 100 F CA -0.695 57.295 58.000 -0.018 0.000 1.238 100 F CB 0.788 39.779 39.000 -0.014 0.000 1.528 100 F HN 0.521 nan 8.300 nan 0.000 0.554 101 G N 0.910 109.753 108.800 0.072 0.000 2.328 101 G HA2 0.317 4.277 3.960 0.000 0.000 0.299 101 G HA3 0.317 4.277 3.960 0.000 0.000 0.299 101 G C -3.345 171.541 174.900 -0.023 0.000 1.435 101 G CA -1.136 43.980 45.100 0.027 0.000 0.865 101 G HN -0.082 nan 8.290 nan 0.000 0.601 102 P HA 0.391 nan 4.420 nan 0.000 0.270 102 P C 0.483 177.710 177.300 -0.121 0.000 1.227 102 P CA 0.172 63.264 63.100 -0.014 0.000 0.788 102 P CB 1.281 33.044 31.700 0.105 0.000 0.926 103 V N -2.291 117.595 119.914 -0.046 0.000 6.972 103 V HA 0.807 4.927 4.120 0.000 0.000 0.271 103 V C 0.141 176.259 176.094 0.040 0.000 1.690 103 V CA -0.030 62.224 62.300 -0.077 0.000 0.593 103 V CB 0.503 32.304 31.823 -0.036 0.000 1.625 103 V HN 0.738 nan 8.190 nan 0.000 0.356 104 T N 0.611 115.195 114.554 0.051 0.000 4.242 104 T HA 0.197 4.547 4.350 0.000 0.000 0.422 104 T C 0.315 175.038 174.700 0.038 0.000 1.136 104 T CA -0.010 62.145 62.100 0.092 0.000 1.071 104 T CB 0.949 69.903 68.868 0.142 0.000 1.260 104 T HN 1.058 nan 8.240 nan 0.000 0.453 105 R N 2.519 123.041 120.500 0.037 0.000 2.397 105 R HA -0.070 4.270 4.340 0.000 0.000 0.213 105 R C 0.619 176.924 176.300 0.008 0.000 1.102 105 R CA 1.281 57.394 56.100 0.021 0.000 1.040 105 R CB -0.177 30.135 30.300 0.021 0.000 0.844 105 R HN 0.558 nan 8.270 nan 0.000 0.478 106 E N 1.252 121.455 120.200 0.005 0.000 2.347 106 E HA -0.047 4.303 4.350 0.000 0.000 0.196 106 E C 1.628 178.193 176.600 -0.057 0.000 1.008 106 E CA 0.910 57.300 56.400 -0.016 0.000 0.852 106 E CB 0.080 29.776 29.700 -0.007 0.000 0.783 106 E HN 0.621 nan 8.360 nan 0.000 0.505 107 L N -1.612 119.570 121.223 -0.068 0.000 2.906 107 L HA 0.389 4.729 4.340 0.000 0.000 0.255 107 L C 1.342 178.200 176.870 -0.020 0.000 1.166 107 L CA -0.134 54.622 54.840 -0.139 0.000 0.977 107 L CB 0.139 42.038 42.059 -0.267 0.000 1.313 107 L HN -0.061 nan 8.230 nan 0.000 0.549 108 R N 1.274 121.782 120.500 0.013 0.000 2.369 108 R HA 0.043 4.383 4.340 0.000 0.000 0.200 108 R C 0.289 176.627 176.300 0.063 0.000 1.046 108 R CA 0.608 56.736 56.100 0.047 0.000 1.057 108 R CB -0.691 29.627 30.300 0.031 0.000 0.888 108 R HN 0.543 nan 8.270 nan 0.000 0.474 109 S N 0.691 116.431 115.700 0.066 0.000 2.498 109 S HA 0.052 4.522 4.470 0.000 0.000 0.281 109 S C 0.291 174.972 174.600 0.136 0.000 1.265 109 S CA -0.430 57.819 58.200 0.082 0.000 1.071 109 S CB 1.129 64.369 63.200 0.067 0.000 0.894 109 S HN 0.508 nan 8.310 nan 0.000 0.491 110 E N 2.190 122.444 120.200 0.090 0.000 3.143 110 E HA -0.418 3.932 4.350 0.000 0.000 0.259 110 E C 1.776 178.424 176.600 0.081 0.000 0.974 110 E CA 2.348 58.792 56.400 0.074 0.000 1.610 110 E CB -0.708 29.026 29.700 0.057 0.000 1.596 110 E HN 0.950 nan 8.360 nan 0.000 0.390 111 K N 1.049 121.504 120.400 0.091 0.000 2.280 111 K HA -0.125 4.195 4.320 0.000 0.000 0.202 111 K C 1.467 177.991 176.600 -0.126 0.000 1.047 111 K CA 1.589 57.855 56.287 -0.035 0.000 0.942 111 K CB -0.178 32.253 32.500 -0.115 0.000 0.739 111 K HN 0.216 nan 8.250 nan 0.000 0.457 112 F N 1.044 120.993 119.950 -0.001 0.000 2.701 112 F HA 0.222 4.749 4.527 0.000 0.000 0.295 112 F C 1.833 177.629 175.800 -0.007 0.000 1.165 112 F CA -0.386 57.612 58.000 -0.004 0.000 1.399 112 F CB 0.011 39.010 39.000 -0.002 0.000 0.996 112 F HN -0.098 nan 8.300 nan 0.000 0.513 113 M N 0.638 120.293 119.600 0.092 0.000 2.080 113 M HA -0.220 4.260 4.480 0.000 0.000 0.260 113 M C 2.505 178.827 176.300 0.038 0.000 1.068 113 M CA 1.680 57.014 55.300 0.058 0.000 1.109 113 M CB -0.225 32.391 32.600 0.026 0.000 1.342 113 M HN -0.024 nan 8.290 nan 0.000 0.405 114 K N 0.357 120.764 120.400 0.011 0.000 2.059 114 K HA -0.176 4.144 4.320 0.000 0.000 0.212 114 K C 1.481 178.089 176.600 0.013 0.000 1.050 114 K CA 1.935 58.221 56.287 -0.002 0.000 0.927 114 K CB -0.865 31.619 32.500 -0.027 0.000 0.714 114 K HN 0.318 nan 8.250 nan 0.000 0.447 115 I N 1.336 121.935 120.570 0.049 0.000 2.118 115 I HA -0.263 3.907 4.170 0.000 0.000 0.241 115 I C 2.099 178.233 176.117 0.028 0.000 1.070 115 I CA 1.679 63.011 61.300 0.054 0.000 1.327 115 I CB -0.544 37.530 38.000 0.122 0.000 1.034 115 I HN 0.385 nan 8.210 nan 0.000 0.405 116 I N -2.618 117.977 120.570 0.043 0.000 3.001 116 I HA -0.086 4.084 4.170 0.000 0.000 0.268 116 I C 2.148 178.271 176.117 0.010 0.000 1.267 116 I CA 0.851 62.165 61.300 0.024 0.000 1.472 116 I CB -0.621 37.400 38.000 0.034 0.000 1.089 116 I HN -0.005 nan 8.210 nan 0.000 0.468 117 S N 1.773 117.478 115.700 0.007 0.000 2.383 117 S HA 0.143 4.613 4.470 0.000 0.000 0.227 117 S C 1.073 175.662 174.600 -0.018 0.000 1.026 117 S CA 0.525 58.722 58.200 -0.005 0.000 0.981 117 S CB -0.368 62.828 63.200 -0.007 0.000 0.818 117 S HN 0.341 nan 8.310 nan 0.000 0.472 118 L N 1.953 123.160 121.223 -0.027 0.000 2.418 118 L HA 0.214 4.554 4.340 0.000 0.000 0.274 118 L C 1.678 178.515 176.870 -0.054 0.000 1.135 118 L CA -0.433 54.376 54.840 -0.052 0.000 0.870 118 L CB 0.031 42.045 42.059 -0.074 0.000 1.154 118 L HN 0.176 nan 8.230 nan 0.000 0.462 119 A N 5.724 128.509 122.820 -0.058 0.000 1.865 119 A HA -0.272 4.048 4.320 0.000 0.000 0.244 119 A C -0.244 177.319 177.584 -0.035 0.000 1.984 119 A CA 2.096 54.106 52.037 -0.045 0.000 0.785 119 A CB -2.282 16.687 19.000 -0.053 0.000 0.849 119 A HN 0.803 nan 8.150 nan 0.000 0.501 120 P HA -0.243 nan 4.420 nan 0.000 0.260 120 P C 0.824 178.121 177.300 -0.005 0.000 0.829 120 P CA 2.128 65.211 63.100 -0.028 0.000 1.087 120 P CB -0.182 31.495 31.700 -0.037 0.000 0.816 121 E N -2.806 117.397 120.200 0.005 0.000 3.611 121 E HA 0.290 4.640 4.350 0.000 0.000 0.111 121 E C -0.138 176.478 176.600 0.027 0.000 1.120 121 E CA -0.711 55.702 56.400 0.021 0.000 0.766 121 E CB 0.131 29.855 29.700 0.040 0.000 1.996 121 E HN -0.049 nan 8.360 nan 0.000 0.453 122 V N 0.000 119.941 119.914 0.045 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.328 62.300 0.047 0.000 1.235 122 V CB 0.000 31.867 31.823 0.073 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556