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 1e85_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE SALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYRK 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.765 175.800 -0.058 0.000 0.967 2 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 2 F CB 0.000 38.936 39.000 -0.107 0.000 1.145 3 A N 0.297 123.156 122.820 0.065 0.000 1.929 3 A HA -0.190 4.131 4.320 0.001 0.000 0.221 3 A C 1.293 178.896 177.584 0.033 0.000 1.211 3 A CA 1.767 53.821 52.037 0.029 0.000 0.657 3 A CB -0.196 18.808 19.000 0.006 0.000 0.827 3 A HN 0.398 nan 8.150 nan 0.000 0.462 4 K N -1.662 118.761 120.400 0.038 0.000 2.281 4 K HA 0.402 4.723 4.320 0.001 0.000 0.242 4 K C -2.242 174.363 176.600 0.009 0.000 0.971 4 K CA -2.148 54.147 56.287 0.013 0.000 0.834 4 K CB 1.469 33.971 32.500 0.002 0.000 1.181 4 K HN -0.149 nan 8.250 nan 0.000 0.435 5 P HA -0.188 nan 4.420 nan 0.000 0.217 5 P C 0.315 177.576 177.300 -0.066 0.000 1.148 5 P CA 1.394 64.455 63.100 -0.065 0.000 0.828 5 P CB 0.288 31.931 31.700 -0.094 0.000 0.783 6 E N -0.585 119.590 120.200 -0.040 0.000 2.204 6 E HA -0.151 4.200 4.350 0.001 0.000 0.195 6 E C 1.659 178.248 176.600 -0.018 0.000 0.990 6 E CA 1.019 57.399 56.400 -0.033 0.000 0.821 6 E CB -0.692 28.997 29.700 -0.019 0.000 0.750 6 E HN 0.344 nan 8.360 nan 0.000 0.477 7 D N -0.036 120.372 120.400 0.015 0.000 2.149 7 D HA -0.057 4.584 4.640 0.001 0.000 0.201 7 D C 1.846 178.173 176.300 0.045 0.000 0.972 7 D CA 1.199 55.245 54.000 0.077 0.000 0.835 7 D CB -0.112 40.773 40.800 0.143 0.000 0.966 7 D HN 0.207 nan 8.370 nan 0.000 0.476 8 A N 0.938 123.690 122.820 -0.113 0.000 1.898 8 A HA -0.105 4.216 4.320 0.001 0.000 0.216 8 A C 2.543 179.916 177.584 -0.351 0.000 1.181 8 A CA 0.957 52.693 52.037 -0.502 0.000 0.620 8 A CB -0.696 17.983 19.000 -0.535 0.000 0.819 8 A HN 0.111 nan 8.150 nan 0.000 0.442 9 V N 0.315 120.099 119.914 -0.217 0.000 2.295 9 V HA -0.281 3.840 4.120 0.001 0.000 0.246 9 V C 2.546 178.562 176.094 -0.131 0.000 1.049 9 V CA 2.419 64.607 62.300 -0.187 0.000 1.024 9 V CB -0.660 31.098 31.823 -0.110 0.000 0.648 9 V HN 0.695 nan 8.190 nan 0.000 0.447 10 K N -0.852 119.510 120.400 -0.063 0.000 2.063 10 K HA -0.259 4.062 4.320 0.001 0.000 0.208 10 K C 2.260 178.848 176.600 -0.019 0.000 1.048 10 K CA 2.120 58.392 56.287 -0.026 0.000 0.928 10 K CB -0.372 32.137 32.500 0.015 0.000 0.713 10 K HN 0.535 nan 8.250 nan 0.000 0.442 11 Y N 2.132 122.363 120.300 -0.115 0.000 2.114 11 Y HA -0.244 4.307 4.550 0.001 0.000 0.284 11 Y C 2.355 178.151 175.900 -0.173 0.000 1.143 11 Y CA 2.272 60.317 58.100 -0.091 0.000 1.135 11 Y CB -0.198 38.248 38.460 -0.024 0.000 0.980 11 Y HN 0.079 nan 8.280 nan 0.000 0.499 12 R N 0.194 120.622 120.500 -0.120 0.000 2.096 12 R HA -0.182 4.159 4.340 0.001 0.000 0.235 12 R C 1.925 178.080 176.300 -0.241 0.000 1.127 12 R CA 1.892 57.835 56.100 -0.262 0.000 0.968 12 R CB -0.885 29.108 30.300 -0.511 0.000 0.861 12 R HN 0.460 nan 8.270 nan 0.000 0.440 13 Q N 0.949 120.638 119.800 -0.184 0.000 2.124 13 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 13 Q C 2.260 178.182 176.000 -0.131 0.000 0.977 13 Q CA 1.982 57.711 55.803 -0.124 0.000 0.850 13 Q CB 0.037 28.723 28.738 -0.086 0.000 0.901 13 Q HN 0.389 nan 8.270 nan 0.000 0.429 14 S N 0.670 116.270 115.700 -0.167 0.000 2.368 14 S HA -0.155 4.316 4.470 0.001 0.000 0.225 14 S C 2.047 176.526 174.600 -0.201 0.000 1.030 14 S CA 1.028 59.128 58.200 -0.168 0.000 0.999 14 S CB -0.251 62.837 63.200 -0.186 0.000 0.844 14 S HN 0.503 nan 8.310 nan 0.000 0.459 15 A N 1.310 123.938 122.820 -0.320 0.000 1.902 15 A HA 0.016 4.337 4.320 0.001 0.000 0.217 15 A C 2.108 179.590 177.584 -0.171 0.000 1.181 15 A CA 1.129 52.990 52.037 -0.294 0.000 0.623 15 A CB -0.700 18.050 19.000 -0.415 0.000 0.818 15 A HN 0.446 nan 8.150 nan 0.000 0.443 16 L N -0.878 120.246 121.223 -0.165 0.000 2.093 16 L HA -0.136 4.205 4.340 0.001 0.000 0.208 16 L C 2.759 179.602 176.870 -0.044 0.000 1.085 16 L CA 1.608 56.385 54.840 -0.106 0.000 0.755 16 L CB -0.745 41.256 42.059 -0.096 0.000 0.904 16 L HN 0.325 nan 8.230 nan 0.000 0.435 17 T N 0.193 114.721 114.554 -0.044 0.000 2.708 17 T HA -0.143 4.208 4.350 0.001 0.000 0.266 17 T C 1.955 176.673 174.700 0.029 0.000 1.037 17 T CA 1.223 63.318 62.100 -0.008 0.000 1.146 17 T CB -0.178 68.678 68.868 -0.021 0.000 0.865 17 T HN 0.184 nan 8.240 nan 0.000 0.435 18 L N 0.868 122.108 121.223 0.029 0.000 2.056 18 L HA -0.052 4.289 4.340 0.001 0.000 0.207 18 L C 2.747 179.742 176.870 0.209 0.000 1.078 18 L CA 1.243 56.154 54.840 0.118 0.000 0.749 18 L CB -0.610 41.498 42.059 0.082 0.000 0.901 18 L HN 0.347 nan 8.230 nan 0.000 0.433 19 M N 0.230 119.908 119.600 0.130 0.000 2.108 19 M HA -0.219 4.262 4.480 0.001 0.000 0.261 19 M C 2.304 178.733 176.300 0.216 0.000 1.066 19 M CA 2.301 57.704 55.300 0.172 0.000 1.107 19 M CB -0.288 32.384 32.600 0.119 0.000 1.356 19 M HN 0.218 nan 8.290 nan 0.000 0.406 20 A N -0.371 122.540 122.820 0.150 0.000 1.930 20 A HA -0.150 4.170 4.320 0.001 0.000 0.217 20 A C 2.264 179.964 177.584 0.193 0.000 1.175 20 A CA 2.116 54.258 52.037 0.174 0.000 0.627 20 A CB -1.037 18.024 19.000 0.102 0.000 0.815 20 A HN 0.672 nan 8.150 nan 0.000 0.443 21 S N -1.348 114.426 115.700 0.124 0.000 2.368 21 S HA -0.169 4.302 4.470 0.001 0.000 0.224 21 S C 1.968 176.554 174.600 -0.022 0.000 1.029 21 S CA 1.199 59.413 58.200 0.023 0.000 0.988 21 S CB -0.578 62.589 63.200 -0.056 0.000 0.838 21 S HN 0.719 nan 8.310 nan 0.000 0.462 22 H N -1.017 118.138 119.070 0.143 0.000 2.462 22 H HA 0.001 4.558 4.556 0.001 0.000 0.292 22 H C 1.845 177.311 175.328 0.229 0.000 1.049 22 H CA 1.311 57.452 56.048 0.155 0.000 1.334 22 H CB -0.282 29.563 29.762 0.139 0.000 1.404 22 H HN 0.538 nan 8.280 nan 0.000 0.544 23 F N 1.094 121.172 119.950 0.212 0.000 2.094 23 F HA 0.039 4.567 4.527 0.001 0.000 0.291 23 F C 2.591 178.549 175.800 0.263 0.000 1.109 23 F CA 1.369 59.492 58.000 0.204 0.000 1.221 23 F CB -0.617 38.445 39.000 0.104 0.000 1.014 23 F HN 0.019 nan 8.300 nan 0.000 0.473 24 G N 0.893 109.796 108.800 0.172 0.000 2.432 24 G HA2 -0.287 3.674 3.960 0.001 0.000 0.219 24 G HA3 -0.287 3.674 3.960 0.001 0.000 0.219 24 G C 1.642 176.565 174.900 0.038 0.000 1.135 24 G CA 0.805 45.960 45.100 0.091 0.000 0.767 24 G HN 0.517 nan 8.290 nan 0.000 0.550 25 R N -0.286 120.229 120.500 0.026 0.000 2.285 25 R HA 0.186 4.527 4.340 0.001 0.000 0.213 25 R C 1.924 178.206 176.300 -0.030 0.000 1.068 25 R CA 0.934 57.029 56.100 -0.010 0.000 1.004 25 R CB -0.357 29.924 30.300 -0.033 0.000 0.873 25 R HN 0.345 nan 8.270 nan 0.000 0.467 26 M N 0.915 120.492 119.600 -0.038 0.000 2.561 26 M HA 0.076 4.557 4.480 0.001 0.000 0.238 26 M C 1.018 177.086 176.300 -0.387 0.000 1.131 26 M CA 0.598 55.813 55.300 -0.143 0.000 1.046 26 M CB 0.345 32.898 32.600 -0.078 0.000 1.532 26 M HN 0.125 nan 8.290 nan 0.000 0.497 27 T N 1.534 115.904 114.554 -0.306 0.000 2.665 27 T HA -0.106 4.245 4.350 0.001 0.000 0.268 27 T C -0.784 173.742 174.700 -0.289 0.000 1.035 27 T CA 1.437 63.319 62.100 -0.365 0.000 1.151 27 T CB -1.390 67.435 68.868 -0.073 0.000 0.862 27 T HN 0.258 nan 8.240 nan 0.000 0.438 28 P HA 0.008 nan 4.420 nan 0.000 0.217 28 P C 1.627 178.841 177.300 -0.142 0.000 1.150 28 P CA 0.537 63.563 63.100 -0.123 0.000 0.832 28 P CB -0.229 31.426 31.700 -0.074 0.000 0.787 29 V N 0.150 119.965 119.914 -0.164 0.000 2.358 29 V HA -0.171 3.949 4.120 0.001 0.000 0.246 29 V C 2.532 178.493 176.094 -0.221 0.000 1.047 29 V CA 2.083 64.302 62.300 -0.135 0.000 1.035 29 V CB -1.421 30.358 31.823 -0.072 0.000 0.658 29 V HN 0.045 nan 8.190 nan 0.000 0.452 30 V N -1.915 117.776 119.914 -0.372 0.000 2.970 30 V HA -0.046 4.075 4.120 0.001 0.000 0.260 30 V C 1.869 177.807 176.094 -0.259 0.000 1.100 30 V CA 1.433 63.498 62.300 -0.392 0.000 1.122 30 V CB -0.860 30.570 31.823 -0.655 0.000 0.721 30 V HN 0.497 nan 8.190 nan 0.000 0.483 31 K N 0.896 121.166 120.400 -0.217 0.000 2.404 31 K HA 0.359 4.679 4.320 0.001 0.000 0.194 31 K C 1.497 178.041 176.600 -0.095 0.000 1.023 31 K CA 0.563 56.772 56.287 -0.129 0.000 1.094 31 K CB 0.252 32.689 32.500 -0.105 0.000 0.841 31 K HN 0.727 nan 8.250 nan 0.000 0.523 32 G N 1.959 110.699 108.800 -0.100 0.000 2.148 32 G HA2 -0.331 3.630 3.960 0.001 0.000 0.254 32 G HA3 -0.331 3.630 3.960 0.001 0.000 0.254 32 G C 0.639 175.511 174.900 -0.046 0.000 0.981 32 G CA 0.454 45.516 45.100 -0.064 0.000 0.670 32 G HN 0.423 nan 8.290 nan 0.000 0.528 33 Q N -0.538 119.231 119.800 -0.052 0.000 2.398 33 Q HA 0.527 4.868 4.340 0.001 0.000 0.204 33 Q C 1.244 177.226 176.000 -0.029 0.000 0.932 33 Q CA 1.034 56.813 55.803 -0.038 0.000 0.916 33 Q CB 0.466 29.178 28.738 -0.042 0.000 1.024 33 Q HN 0.957 nan 8.270 nan 0.000 0.504 34 A N 1.449 124.252 122.820 -0.029 0.000 2.498 34 A HA 0.603 4.923 4.320 0.001 0.000 0.298 34 A C -2.643 174.945 177.584 0.008 0.000 1.075 34 A CA -1.664 50.365 52.037 -0.013 0.000 0.714 34 A CB 0.838 19.827 19.000 -0.018 0.000 1.299 34 A HN -0.129 nan 8.150 nan 0.000 0.407 35 P HA 0.126 nan 4.420 nan 0.000 0.268 35 P C -1.133 176.222 177.300 0.091 0.000 1.205 35 P CA 0.193 63.319 63.100 0.042 0.000 0.771 35 P CB 0.151 31.862 31.700 0.019 0.000 0.858 36 Y N 2.652 122.931 120.300 -0.035 0.000 2.436 36 Y HA 0.216 4.766 4.550 0.001 0.000 0.343 36 Y C -0.082 175.805 175.900 -0.021 0.000 1.008 36 Y CA -0.875 57.205 58.100 -0.034 0.000 1.241 36 Y CB 0.021 38.461 38.460 -0.034 0.000 1.153 36 Y HN 0.248 nan 8.280 nan 0.000 0.521 37 D N 5.536 125.775 120.400 -0.268 0.000 2.473 37 D HA 0.311 4.952 4.640 0.001 0.000 0.226 37 D C 0.666 176.645 176.300 -0.535 0.000 1.089 37 D CA 0.177 53.976 54.000 -0.335 0.000 0.883 37 D CB 1.268 41.987 40.800 -0.136 0.000 1.029 37 D HN 0.769 nan 8.370 nan 0.000 0.517 38 A N 3.689 126.022 122.820 -0.812 0.000 1.940 38 A HA -0.086 4.235 4.320 0.001 0.000 0.219 38 A C 2.072 179.519 177.584 -0.229 0.000 1.176 38 A CA 1.875 53.503 52.037 -0.682 0.000 0.631 38 A CB -0.379 18.327 19.000 -0.489 0.000 0.814 38 A HN 0.602 nan 8.150 nan 0.000 0.446 39 A N -1.520 121.201 122.820 -0.166 0.000 1.930 39 A HA -0.150 4.170 4.320 0.001 0.000 0.217 39 A C 2.193 179.752 177.584 -0.043 0.000 1.175 39 A CA 1.691 53.684 52.037 -0.074 0.000 0.627 39 A CB -0.421 18.542 19.000 -0.062 0.000 0.815 39 A HN 0.490 nan 8.150 nan 0.000 0.443 40 Q N -0.082 119.685 119.800 -0.055 0.000 2.046 40 Q HA -0.109 4.231 4.340 0.001 0.000 0.200 40 Q C 1.990 178.006 176.000 0.027 0.000 0.975 40 Q CA 1.282 57.078 55.803 -0.011 0.000 0.836 40 Q CB -0.280 28.450 28.738 -0.014 0.000 0.896 40 Q HN 0.555 nan 8.270 nan 0.000 0.428 41 I N 1.251 121.842 120.570 0.035 0.000 2.286 41 I HA -0.262 3.909 4.170 0.001 0.000 0.248 41 I C 2.417 178.598 176.117 0.106 0.000 1.115 41 I CA 1.271 62.638 61.300 0.112 0.000 1.392 41 I CB -0.939 37.203 38.000 0.237 0.000 1.065 41 I HN 0.281 nan 8.210 nan 0.000 0.418 42 K N 1.198 121.643 120.400 0.075 0.000 2.063 42 K HA -0.177 4.144 4.320 0.001 0.000 0.208 42 K C 2.187 178.822 176.600 0.058 0.000 1.048 42 K CA 1.670 57.997 56.287 0.067 0.000 0.928 42 K CB 0.019 32.544 32.500 0.042 0.000 0.713 42 K HN 0.240 nan 8.250 nan 0.000 0.442 43 A N 1.182 124.030 122.820 0.046 0.000 1.898 43 A HA -0.202 4.118 4.320 0.001 0.000 0.216 43 A C 1.892 179.513 177.584 0.062 0.000 1.181 43 A CA 1.911 53.974 52.037 0.043 0.000 0.620 43 A CB -0.849 18.171 19.000 0.034 0.000 0.819 43 A HN 0.538 nan 8.150 nan 0.000 0.442 44 N N -0.166 118.589 118.700 0.091 0.000 2.166 44 N HA -0.126 4.615 4.740 0.001 0.000 0.186 44 N C 1.362 176.952 175.510 0.133 0.000 1.019 44 N CA 1.726 54.861 53.050 0.141 0.000 0.856 44 N CB -0.229 38.364 38.487 0.175 0.000 0.993 44 N HN 0.151 nan 8.380 nan 0.000 0.426 45 V N 0.808 120.795 119.914 0.123 0.000 2.548 45 V HA -0.082 4.039 4.120 0.001 0.000 0.249 45 V C 2.198 178.339 176.094 0.078 0.000 1.055 45 V CA 1.247 63.621 62.300 0.123 0.000 1.065 45 V CB -0.469 31.431 31.823 0.129 0.000 0.681 45 V HN 0.341 nan 8.190 nan 0.000 0.462 46 E N 0.218 120.450 120.200 0.054 0.000 2.077 46 E HA -0.158 4.192 4.350 0.001 0.000 0.193 46 E C 2.335 178.936 176.600 0.003 0.000 0.989 46 E CA 1.255 57.672 56.400 0.028 0.000 0.800 46 E CB -0.300 29.413 29.700 0.023 0.000 0.746 46 E HN 0.482 nan 8.360 nan 0.000 0.452 47 V N 1.679 121.578 119.914 -0.025 0.000 2.255 47 V HA -0.266 3.854 4.120 0.001 0.000 0.247 47 V C 2.546 178.572 176.094 -0.113 0.000 1.051 47 V CA 1.675 63.901 62.300 -0.123 0.000 1.018 47 V CB -0.621 31.034 31.823 -0.280 0.000 0.641 47 V HN 0.186 nan 8.190 nan 0.000 0.445 48 L N 0.573 121.779 121.223 -0.028 0.000 1.989 48 L HA -0.210 4.131 4.340 0.001 0.000 0.211 48 L C 2.496 179.407 176.870 0.068 0.000 1.071 48 L CA 2.471 57.355 54.840 0.072 0.000 0.749 48 L CB -0.899 41.275 42.059 0.192 0.000 0.890 48 L HN 0.319 nan 8.230 nan 0.000 0.431 49 K N -1.302 119.128 120.400 0.050 0.000 2.052 49 K HA -0.258 4.062 4.320 0.001 0.000 0.215 49 K C 1.886 178.511 176.600 0.042 0.000 1.053 49 K CA 2.470 58.777 56.287 0.033 0.000 0.934 49 K CB -0.437 32.077 32.500 0.023 0.000 0.717 49 K HN 0.486 nan 8.250 nan 0.000 0.450 50 T N 1.876 116.445 114.554 0.025 0.000 2.652 50 T HA -0.142 4.209 4.350 0.001 0.000 0.267 50 T C 1.864 176.587 174.700 0.038 0.000 1.039 50 T CA 1.728 63.843 62.100 0.025 0.000 1.153 50 T CB -0.211 68.655 68.868 -0.002 0.000 0.863 50 T HN 0.196 nan 8.240 nan 0.000 0.428 51 L N 1.602 122.837 121.223 0.019 0.000 2.131 51 L HA -0.098 4.243 4.340 0.001 0.000 0.210 51 L C 2.850 179.766 176.870 0.076 0.000 1.092 51 L CA 1.366 56.220 54.840 0.023 0.000 0.759 51 L CB -0.739 41.324 42.059 0.007 0.000 0.903 51 L HN 0.386 nan 8.230 nan 0.000 0.435 52 S N -0.162 115.633 115.700 0.157 0.000 2.474 52 S HA -0.060 4.411 4.470 0.001 0.000 0.235 52 S C 1.910 176.752 174.600 0.404 0.000 0.997 52 S CA 0.685 59.088 58.200 0.338 0.000 0.949 52 S CB -0.178 63.178 63.200 0.262 0.000 0.766 52 S HN 0.337 nan 8.310 nan 0.000 0.517 53 A N 0.952 123.921 122.820 0.248 0.000 2.178 53 A HA 0.474 4.794 4.320 0.001 0.000 0.211 53 A C 2.026 179.709 177.584 0.165 0.000 1.157 53 A CA 0.114 52.328 52.037 0.294 0.000 0.780 53 A CB -0.432 18.686 19.000 0.196 0.000 0.828 53 A HN 0.538 nan 8.150 nan 0.000 0.476 54 L N -0.603 120.635 121.223 0.025 0.000 2.162 54 L HA -0.012 4.328 4.340 0.001 0.000 0.205 54 L C -0.663 176.165 176.870 -0.071 0.000 1.086 54 L CA 0.721 55.587 54.840 0.045 0.000 0.778 54 L CB -1.324 40.774 42.059 0.065 0.000 0.928 54 L HN 0.174 nan 8.230 nan 0.000 0.446 55 P HA -0.151 nan 4.420 nan 0.000 0.218 55 P C 0.995 178.142 177.300 -0.255 0.000 1.149 55 P CA 1.371 64.139 63.100 -0.553 0.000 0.817 55 P CB -0.072 30.952 31.700 -1.126 0.000 0.785 56 W N 0.017 121.530 121.300 0.355 0.000 2.467 56 W HA 0.095 4.756 4.660 0.001 0.000 0.275 56 W C 2.338 179.051 176.519 0.323 0.000 1.239 56 W CA 0.405 57.976 57.345 0.377 0.000 1.266 56 W CB -1.193 28.393 29.460 0.210 0.000 1.112 56 W HN -0.134 nan 8.180 nan 0.000 0.576 57 A N 0.760 123.784 122.820 0.339 0.000 2.121 57 A HA 0.171 4.492 4.320 0.001 0.000 0.218 57 A C 1.930 179.598 177.584 0.141 0.000 1.154 57 A CA 1.442 53.635 52.037 0.259 0.000 0.679 57 A CB -0.734 18.408 19.000 0.237 0.000 0.795 57 A HN 0.174 nan 8.150 nan 0.000 0.458 58 A N -1.942 120.830 122.820 -0.080 0.000 2.415 58 A HA 0.528 4.848 4.320 0.001 0.000 0.248 58 A C 0.324 177.686 177.584 -0.369 0.000 1.299 58 A CA -0.144 51.550 52.037 -0.571 0.000 0.899 58 A CB -0.431 18.090 19.000 -0.797 0.000 0.997 58 A HN 0.353 nan 8.150 nan 0.000 0.506 59 F N -0.237 119.737 119.950 0.041 0.000 2.908 59 F HA 0.362 4.890 4.527 0.001 0.000 0.328 59 F C 1.445 177.427 175.800 0.303 0.000 1.211 59 F CA -0.545 57.561 58.000 0.177 0.000 1.291 59 F CB 0.378 39.383 39.000 0.008 0.000 0.962 59 F HN 0.229 nan 8.300 nan 0.000 0.505 60 G N 0.630 109.633 108.800 0.338 0.000 2.525 60 G HA2 0.280 4.240 3.960 0.001 0.000 0.276 60 G HA3 0.280 4.240 3.960 0.001 0.000 0.276 60 G C -2.509 172.573 174.900 0.303 0.000 1.388 60 G CA -1.215 44.065 45.100 0.300 0.000 1.050 60 G HN -0.079 nan 8.290 nan 0.000 0.520 61 P HA 0.211 nan 4.420 nan 0.000 0.264 61 P C 0.664 177.915 177.300 -0.082 0.000 1.193 61 P CA 1.556 64.681 63.100 0.042 0.000 0.763 61 P CB 0.820 32.546 31.700 0.044 0.000 0.810 62 G N 2.399 111.037 108.800 -0.270 0.000 2.176 62 G HA2 -0.239 3.722 3.960 0.001 0.000 0.252 62 G HA3 -0.239 3.722 3.960 0.001 0.000 0.252 62 G C 0.468 175.196 174.900 -0.287 0.000 1.024 62 G CA 0.507 45.440 45.100 -0.279 0.000 0.755 62 G HN 0.683 nan 8.290 nan 0.000 0.507 63 T N -1.458 112.866 114.554 -0.383 0.000 3.266 63 T HA 0.470 4.821 4.350 0.001 0.000 0.278 63 T C 0.645 175.139 174.700 -0.344 0.000 1.010 63 T CA 0.410 62.364 62.100 -0.243 0.000 0.909 63 T CB 0.396 69.229 68.868 -0.058 0.000 1.122 63 T HN 0.698 nan 8.240 nan 0.000 0.536 64 E N 1.356 121.140 120.200 -0.693 0.000 2.452 64 E HA 0.438 4.789 4.350 0.001 0.000 0.261 64 E C 0.484 176.982 176.600 -0.170 0.000 0.987 64 E CA 0.155 56.236 56.400 -0.532 0.000 0.926 64 E CB 0.417 29.809 29.700 -0.512 0.000 0.934 64 E HN 0.636 nan 8.360 nan 0.000 0.452 65 G N 0.651 109.443 108.800 -0.014 0.000 2.359 65 G HA2 0.444 4.405 3.960 0.001 0.000 0.293 65 G HA3 0.444 4.405 3.960 0.001 0.000 0.293 65 G C 0.224 175.153 174.900 0.049 0.000 1.300 65 G CA 0.085 45.183 45.100 -0.002 0.000 0.888 65 G HN 1.142 nan 8.290 nan 0.000 0.541 66 G N -0.174 108.637 108.800 0.018 0.000 2.574 66 G HA2 -0.159 3.801 3.960 0.001 0.000 0.286 66 G HA3 -0.159 3.801 3.960 0.001 0.000 0.286 66 G C 0.358 175.289 174.900 0.052 0.000 1.212 66 G CA 1.128 46.242 45.100 0.023 0.000 0.979 66 G HN 1.314 nan 8.290 nan 0.000 0.557 67 D N 1.665 122.102 120.400 0.062 0.000 2.388 67 D HA 0.515 5.155 4.640 0.001 0.000 0.221 67 D C 1.084 177.452 176.300 0.114 0.000 1.133 67 D CA 0.755 54.796 54.000 0.068 0.000 0.831 67 D CB 0.157 40.976 40.800 0.031 0.000 0.962 67 D HN 0.830 nan 8.370 nan 0.000 0.502 68 A N 0.927 123.857 122.820 0.183 0.000 2.409 68 A HA 0.339 4.660 4.320 0.001 0.000 0.267 68 A C 0.633 178.373 177.584 0.261 0.000 1.127 68 A CA -0.317 51.879 52.037 0.264 0.000 0.795 68 A CB 0.413 19.685 19.000 0.453 0.000 1.061 68 A HN 0.024 nan 8.150 nan 0.000 0.502 69 R N 3.272 123.898 120.500 0.210 0.000 2.582 69 R HA 0.224 4.564 4.340 0.001 0.000 0.271 69 R C -1.528 174.950 176.300 0.298 0.000 1.078 69 R CA -1.513 54.715 56.100 0.214 0.000 1.127 69 R CB 0.541 30.950 30.300 0.181 0.000 1.038 69 R HN 0.528 nan 8.270 nan 0.000 0.500 70 P HA -0.116 nan 4.420 nan 0.000 0.222 70 P C 0.121 177.619 177.300 0.331 0.000 1.147 70 P CA 1.166 64.490 63.100 0.372 0.000 0.790 70 P CB 0.308 32.130 31.700 0.203 0.000 0.780 71 E N -0.417 119.922 120.200 0.232 0.000 2.409 71 E HA -0.074 4.277 4.350 0.001 0.000 0.198 71 E C 1.948 178.617 176.600 0.116 0.000 1.024 71 E CA 0.405 56.938 56.400 0.222 0.000 0.861 71 E CB -0.960 28.892 29.700 0.254 0.000 0.788 71 E HN 0.301 nan 8.360 nan 0.000 0.521 72 I N -0.421 120.022 120.570 -0.210 0.000 2.248 72 I HA -0.270 3.901 4.170 0.001 0.000 0.248 72 I C 1.619 177.177 176.117 -0.932 0.000 1.107 72 I CA 1.131 61.770 61.300 -1.102 0.000 1.373 72 I CB -0.168 36.687 38.000 -1.909 0.000 1.055 72 I HN 0.313 nan 8.210 nan 0.000 0.418 73 W N -0.119 121.058 121.300 -0.205 0.000 2.762 73 W HA 0.064 4.725 4.660 0.001 0.000 0.265 73 W C 2.820 179.311 176.519 -0.047 0.000 1.263 73 W CA 0.915 58.188 57.345 -0.119 0.000 1.411 73 W CB -0.629 28.784 29.460 -0.078 0.000 1.065 73 W HN 0.209 nan 8.180 nan 0.000 0.609 74 S N -0.596 115.220 115.700 0.194 0.000 2.461 74 S HA -0.059 4.411 4.470 0.001 0.000 0.228 74 S C 0.380 175.036 174.600 0.094 0.000 1.005 74 S CA 0.799 59.079 58.200 0.134 0.000 0.942 74 S CB -0.269 63.007 63.200 0.126 0.000 0.776 74 S HN -0.073 nan 8.310 nan 0.000 0.514 75 D N 1.353 121.803 120.400 0.084 0.000 2.795 75 D HA 0.596 5.236 4.640 0.001 0.000 0.335 75 D C 0.952 177.270 176.300 0.030 0.000 1.262 75 D CA 0.018 54.068 54.000 0.084 0.000 0.885 75 D CB 0.859 41.755 40.800 0.160 0.000 1.047 75 D HN 0.346 nan 8.370 nan 0.000 0.500 76 A N 0.706 123.528 122.820 0.003 0.000 1.902 76 A HA -0.054 4.267 4.320 0.001 0.000 0.217 76 A C 2.213 179.796 177.584 -0.002 0.000 1.181 76 A CA 1.738 53.755 52.037 -0.033 0.000 0.623 76 A CB -0.143 18.855 19.000 -0.004 0.000 0.818 76 A HN 0.391 nan 8.150 nan 0.000 0.443 77 A N -0.534 122.291 122.820 0.009 0.000 1.902 77 A HA -0.091 4.230 4.320 0.001 0.000 0.217 77 A C 2.454 180.031 177.584 -0.012 0.000 1.181 77 A CA 2.141 54.176 52.037 -0.003 0.000 0.623 77 A CB -0.889 18.113 19.000 0.005 0.000 0.818 77 A HN 0.448 nan 8.150 nan 0.000 0.443 78 S N -1.301 114.414 115.700 0.025 0.000 2.368 78 S HA -0.111 4.360 4.470 0.001 0.000 0.225 78 S C 1.658 176.267 174.600 0.014 0.000 1.030 78 S CA 1.397 59.630 58.200 0.056 0.000 0.999 78 S CB -0.488 62.801 63.200 0.149 0.000 0.844 78 S HN 0.620 nan 8.310 nan 0.000 0.459 79 F N 2.871 122.661 119.950 -0.267 0.000 2.134 79 F HA -0.147 4.380 4.527 0.001 0.000 0.299 79 F C 2.548 178.094 175.800 -0.423 0.000 1.097 79 F CA 1.723 59.352 58.000 -0.618 0.000 1.264 79 F CB -0.562 37.886 39.000 -0.920 0.000 1.001 79 F HN 0.060 nan 8.300 nan 0.000 0.479 80 K N -0.079 120.172 120.400 -0.248 0.000 2.147 80 K HA -0.161 4.160 4.320 0.001 0.000 0.205 80 K C 2.084 178.492 176.600 -0.319 0.000 1.049 80 K CA 1.719 57.834 56.287 -0.288 0.000 0.936 80 K CB -0.577 31.852 32.500 -0.119 0.000 0.722 80 K HN 0.487 nan 8.250 nan 0.000 0.446 81 Q N 0.275 119.936 119.800 -0.232 0.000 2.123 81 Q HA 0.043 4.384 4.340 0.001 0.000 0.199 81 Q C 2.194 178.041 176.000 -0.256 0.000 0.966 81 Q CA 1.262 56.949 55.803 -0.194 0.000 0.845 81 Q CB -0.139 28.534 28.738 -0.109 0.000 0.907 81 Q HN 0.423 nan 8.270 nan 0.000 0.439 82 K N 0.752 120.955 120.400 -0.329 0.000 2.097 82 K HA -0.156 4.165 4.320 0.001 0.000 0.205 82 K C 1.969 178.261 176.600 -0.514 0.000 1.050 82 K CA 0.869 56.946 56.287 -0.351 0.000 0.938 82 K CB -0.079 32.242 32.500 -0.298 0.000 0.718 82 K HN 0.332 nan 8.250 nan 0.000 0.442 83 Q N 1.157 120.465 119.800 -0.820 0.000 2.046 83 Q HA -0.189 4.152 4.340 0.001 0.000 0.200 83 Q C 2.267 177.949 176.000 -0.528 0.000 0.975 83 Q CA 1.350 56.584 55.803 -0.948 0.000 0.836 83 Q CB 0.092 28.088 28.738 -1.236 0.000 0.896 83 Q HN 0.316 nan 8.270 nan 0.000 0.428 84 Q N -0.331 119.233 119.800 -0.394 0.000 2.050 84 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 84 Q C 1.975 177.859 176.000 -0.193 0.000 0.980 84 Q CA 1.397 57.050 55.803 -0.250 0.000 0.840 84 Q CB -0.211 28.413 28.738 -0.191 0.000 0.898 84 Q HN 0.469 nan 8.270 nan 0.000 0.424 85 A N 0.804 123.521 122.820 -0.173 0.000 1.884 85 A HA -0.252 4.068 4.320 0.001 0.000 0.219 85 A C 1.881 179.405 177.584 -0.099 0.000 1.197 85 A CA 1.743 53.709 52.037 -0.119 0.000 0.637 85 A CB -1.281 17.658 19.000 -0.101 0.000 0.827 85 A HN 0.645 nan 8.150 nan 0.000 0.450 86 F N 0.757 120.560 119.950 -0.246 0.000 2.095 86 F HA -0.238 4.289 4.527 0.001 0.000 0.298 86 F C 2.479 178.183 175.800 -0.160 0.000 1.104 86 F CA 2.389 60.259 58.000 -0.217 0.000 1.232 86 F CB -0.555 38.282 39.000 -0.272 0.000 0.987 86 F HN 0.357 nan 8.300 nan 0.000 0.475 87 Q N -0.227 119.330 119.800 -0.405 0.000 2.119 87 Q HA -0.186 4.154 4.340 0.001 0.000 0.201 87 Q C 1.812 177.629 176.000 -0.304 0.000 0.972 87 Q CA 1.490 57.044 55.803 -0.415 0.000 0.847 87 Q CB -0.308 28.312 28.738 -0.195 0.000 0.903 87 Q HN 0.440 nan 8.270 nan 0.000 0.433 88 D N 0.545 120.814 120.400 -0.220 0.000 2.117 88 D HA -0.121 4.519 4.640 0.001 0.000 0.197 88 D C 1.524 177.729 176.300 -0.158 0.000 0.987 88 D CA 0.824 54.732 54.000 -0.153 0.000 0.829 88 D CB -0.265 40.466 40.800 -0.115 0.000 0.961 88 D HN 0.179 nan 8.370 nan 0.000 0.460 89 N N 0.607 119.191 118.700 -0.195 0.000 2.223 89 N HA -0.095 4.646 4.740 0.001 0.000 0.185 89 N C 1.810 177.204 175.510 -0.194 0.000 1.016 89 N CA 0.331 53.283 53.050 -0.164 0.000 0.863 89 N CB -0.074 38.330 38.487 -0.138 0.000 0.983 89 N HN 0.211 nan 8.380 nan 0.000 0.429 90 I N 0.719 121.083 120.570 -0.344 0.000 2.315 90 I HA -0.147 4.023 4.170 0.001 0.000 0.248 90 I C 2.110 178.150 176.117 -0.129 0.000 1.117 90 I CA 0.656 61.795 61.300 -0.268 0.000 1.404 90 I CB -0.934 36.814 38.000 -0.421 0.000 1.071 90 I HN -0.102 nan 8.210 nan 0.000 0.419 91 V N 1.257 121.097 119.914 -0.122 0.000 2.343 91 V HA -0.287 3.834 4.120 0.001 0.000 0.247 91 V C 2.474 178.546 176.094 -0.036 0.000 1.051 91 V CA 1.720 63.982 62.300 -0.064 0.000 1.036 91 V CB -0.746 31.039 31.823 -0.063 0.000 0.654 91 V HN 0.409 nan 8.190 nan 0.000 0.451 92 K N -0.301 120.074 120.400 -0.041 0.000 2.057 92 K HA -0.187 4.134 4.320 0.001 0.000 0.207 92 K C 2.107 178.716 176.600 0.015 0.000 1.049 92 K CA 1.450 57.730 56.287 -0.012 0.000 0.931 92 K CB -0.397 32.096 32.500 -0.012 0.000 0.714 92 K HN 0.277 nan 8.250 nan 0.000 0.440 93 L N 1.187 122.423 121.223 0.023 0.000 2.046 93 L HA -0.152 4.189 4.340 0.001 0.000 0.208 93 L C 2.078 178.990 176.870 0.070 0.000 1.077 93 L CA 1.692 56.577 54.840 0.074 0.000 0.747 93 L CB -0.423 41.703 42.059 0.112 0.000 0.896 93 L HN 0.004 nan 8.230 nan 0.000 0.432 94 S N -0.241 115.485 115.700 0.043 0.000 2.359 94 S HA -0.211 4.259 4.470 0.001 0.000 0.224 94 S C 2.102 176.727 174.600 0.041 0.000 1.035 94 S CA 1.232 59.458 58.200 0.043 0.000 1.018 94 S CB -0.692 62.521 63.200 0.021 0.000 0.876 94 S HN 0.677 nan 8.310 nan 0.000 0.448 95 A N 1.772 124.608 122.820 0.027 0.000 1.873 95 A HA -0.037 4.283 4.320 0.001 0.000 0.218 95 A C 2.402 180.009 177.584 0.038 0.000 1.193 95 A CA 2.055 54.107 52.037 0.026 0.000 0.629 95 A CB -1.353 17.656 19.000 0.015 0.000 0.826 95 A HN 0.548 nan 8.150 nan 0.000 0.447 96 A N -0.350 122.495 122.820 0.042 0.000 1.883 96 A HA 0.084 4.405 4.320 0.001 0.000 0.217 96 A C 2.528 180.156 177.584 0.074 0.000 1.186 96 A CA 2.512 54.578 52.037 0.048 0.000 0.624 96 A CB -1.085 17.940 19.000 0.041 0.000 0.822 96 A HN 1.173 nan 8.150 nan 0.000 0.444 97 A N -0.227 122.647 122.820 0.090 0.000 1.898 97 A HA -0.138 4.182 4.320 0.001 0.000 0.216 97 A C 1.737 179.383 177.584 0.103 0.000 1.181 97 A CA 1.776 53.889 52.037 0.125 0.000 0.620 97 A CB -0.540 18.532 19.000 0.121 0.000 0.819 97 A HN 0.457 nan 8.150 nan 0.000 0.442 98 D N 0.193 120.635 120.400 0.071 0.000 2.178 98 D HA -0.026 4.615 4.640 0.001 0.000 0.201 98 D C 1.960 178.292 176.300 0.053 0.000 0.980 98 D CA 1.438 55.470 54.000 0.053 0.000 0.842 98 D CB -0.289 40.534 40.800 0.038 0.000 0.948 98 D HN 0.446 nan 8.370 nan 0.000 0.472 99 A N -0.109 122.746 122.820 0.059 0.000 2.169 99 A HA 0.365 4.686 4.320 0.001 0.000 0.212 99 A C 1.714 179.346 177.584 0.079 0.000 1.153 99 A CA 0.996 53.066 52.037 0.055 0.000 0.756 99 A CB -0.281 18.746 19.000 0.045 0.000 0.813 99 A HN 0.229 nan 8.150 nan 0.000 0.471 100 G N -0.026 108.849 108.800 0.124 0.000 2.246 100 G HA2 -0.231 3.730 3.960 0.001 0.000 0.273 100 G HA3 -0.231 3.730 3.960 0.001 0.000 0.273 100 G C -0.257 174.788 174.900 0.243 0.000 1.055 100 G CA 0.410 45.637 45.100 0.212 0.000 0.851 100 G HN 0.566 nan 8.290 nan 0.000 0.500 101 D N -0.093 120.391 120.400 0.139 0.000 2.454 101 D HA 0.388 5.028 4.640 0.001 0.000 0.225 101 D C 1.422 177.674 176.300 -0.080 0.000 1.081 101 D CA -0.793 53.235 54.000 0.046 0.000 0.864 101 D CB 0.949 41.765 40.800 0.028 0.000 1.040 101 D HN 0.044 nan 8.370 nan 0.000 0.517 102 L N 4.178 125.274 121.223 -0.213 0.000 2.083 102 L HA -0.075 4.265 4.340 0.001 0.000 0.209 102 L C 1.329 178.051 176.870 -0.247 0.000 1.083 102 L CA 1.838 56.393 54.840 -0.476 0.000 0.752 102 L CB -0.189 41.519 42.059 -0.586 0.000 0.899 102 L HN 0.316 nan 8.230 nan 0.000 0.433 103 D N -0.381 119.939 120.400 -0.133 0.000 2.117 103 D HA -0.159 4.482 4.640 0.001 0.000 0.198 103 D C 2.130 178.397 176.300 -0.055 0.000 0.982 103 D CA 1.138 55.089 54.000 -0.081 0.000 0.828 103 D CB 0.009 40.780 40.800 -0.047 0.000 0.967 103 D HN 0.397 nan 8.370 nan 0.000 0.464 104 K N 0.157 120.533 120.400 -0.041 0.000 2.097 104 K HA -0.079 4.242 4.320 0.001 0.000 0.205 104 K C 2.126 178.723 176.600 -0.005 0.000 1.050 104 K CA 0.230 56.510 56.287 -0.013 0.000 0.938 104 K CB -0.130 32.370 32.500 0.000 0.000 0.718 104 K HN 0.040 nan 8.250 nan 0.000 0.442 105 L N 1.770 122.969 121.223 -0.040 0.000 2.046 105 L HA -0.188 4.153 4.340 0.001 0.000 0.208 105 L C 2.545 179.424 176.870 0.014 0.000 1.077 105 L CA 1.569 56.397 54.840 -0.019 0.000 0.747 105 L CB -0.309 41.676 42.059 -0.122 0.000 0.896 105 L HN 0.062 nan 8.230 nan 0.000 0.432 106 R N -0.537 119.931 120.500 -0.053 0.000 2.081 106 R HA -0.176 4.165 4.340 0.001 0.000 0.235 106 R C 2.124 178.474 176.300 0.084 0.000 1.131 106 R CA 1.477 57.564 56.100 -0.021 0.000 0.960 106 R CB -0.444 29.812 30.300 -0.073 0.000 0.856 106 R HN 0.473 nan 8.270 nan 0.000 0.436 107 A N 0.991 123.843 122.820 0.053 0.000 1.858 107 A HA -0.090 4.231 4.320 0.001 0.000 0.216 107 A C 2.444 180.091 177.584 0.106 0.000 1.190 107 A CA 1.737 53.815 52.037 0.069 0.000 0.617 107 A CB -0.951 18.070 19.000 0.036 0.000 0.827 107 A HN 0.565 nan 8.150 nan 0.000 0.443 108 A N -1.309 121.573 122.820 0.104 0.000 1.908 108 A HA -0.110 4.210 4.320 0.001 0.000 0.218 108 A C 2.075 179.778 177.584 0.199 0.000 1.181 108 A CA 1.721 53.828 52.037 0.116 0.000 0.627 108 A CB -0.765 18.293 19.000 0.098 0.000 0.818 108 A HN 0.690 nan 8.150 nan 0.000 0.445 109 F N 1.009 121.026 119.950 0.112 0.000 2.134 109 F HA -0.053 4.475 4.527 0.001 0.000 0.299 109 F C 2.327 178.276 175.800 0.249 0.000 1.097 109 F CA 1.697 59.824 58.000 0.212 0.000 1.264 109 F CB -0.600 38.433 39.000 0.055 0.000 1.001 109 F HN 0.211 nan 8.300 nan 0.000 0.479 110 G N -0.478 108.532 108.800 0.351 0.000 2.408 110 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 110 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 110 G C 1.310 176.280 174.900 0.117 0.000 1.150 110 G CA 0.977 46.213 45.100 0.226 0.000 0.776 110 G HN 0.316 nan 8.290 nan 0.000 0.542 111 D N 0.403 120.858 120.400 0.091 0.000 2.097 111 D HA -0.096 4.545 4.640 0.001 0.000 0.195 111 D C 2.782 179.087 176.300 0.009 0.000 0.989 111 D CA 0.721 54.744 54.000 0.039 0.000 0.827 111 D CB -0.549 40.265 40.800 0.024 0.000 0.966 111 D HN 0.184 nan 8.370 nan 0.000 0.456 112 V N 1.116 121.029 119.914 -0.002 0.000 2.255 112 V HA -0.208 3.912 4.120 0.001 0.000 0.247 112 V C 2.574 178.565 176.094 -0.172 0.000 1.051 112 V CA 2.183 64.427 62.300 -0.094 0.000 1.018 112 V CB -1.115 30.604 31.823 -0.173 0.000 0.641 112 V HN 0.270 nan 8.190 nan 0.000 0.445 113 G N -0.592 108.136 108.800 -0.121 0.000 2.440 113 G HA2 -0.227 3.734 3.960 0.001 0.000 0.218 113 G HA3 -0.227 3.734 3.960 0.001 0.000 0.218 113 G C 1.738 176.620 174.900 -0.030 0.000 1.154 113 G CA 1.079 46.140 45.100 -0.065 0.000 0.767 113 G HN 0.637 nan 8.290 nan 0.000 0.552 114 A N 1.139 123.958 122.820 -0.001 0.000 1.969 114 A HA 0.011 4.332 4.320 0.001 0.000 0.218 114 A C 2.722 180.293 177.584 -0.022 0.000 1.169 114 A CA 2.406 54.440 52.037 -0.004 0.000 0.635 114 A CB -0.598 18.405 19.000 0.006 0.000 0.810 114 A HN 0.731 nan 8.150 nan 0.000 0.445 115 S N -0.890 114.797 115.700 -0.021 0.000 2.406 115 S HA -0.159 4.312 4.470 0.001 0.000 0.228 115 S C 1.898 176.460 174.600 -0.063 0.000 1.020 115 S CA 1.202 59.391 58.200 -0.018 0.000 0.965 115 S CB -1.241 61.983 63.200 0.039 0.000 0.798 115 S HN 0.581 nan 8.310 nan 0.000 0.488 116 C N 2.021 121.257 119.300 -0.106 0.000 2.436 116 C HA 0.022 4.482 4.460 0.001 0.000 0.277 116 C C 2.795 177.756 174.990 -0.048 0.000 1.241 116 C CA 1.227 60.144 59.018 -0.168 0.000 1.721 116 C CB -1.144 26.477 27.740 -0.199 0.000 2.043 116 C HN 0.749 nan 8.230 nan 0.000 0.472 117 K N 1.183 121.569 120.400 -0.023 0.000 2.097 117 K HA -0.104 4.217 4.320 0.001 0.000 0.206 117 K C 2.125 178.721 176.600 -0.007 0.000 1.049 117 K CA 1.475 57.760 56.287 -0.003 0.000 0.933 117 K CB -0.296 32.188 32.500 -0.027 0.000 0.717 117 K HN 0.407 nan 8.250 nan 0.000 0.442 118 A N 0.694 123.499 122.820 -0.025 0.000 1.902 118 A HA -0.206 4.115 4.320 0.001 0.000 0.217 118 A C 2.440 180.014 177.584 -0.017 0.000 1.181 118 A CA 1.701 53.718 52.037 -0.034 0.000 0.623 118 A CB -1.202 17.773 19.000 -0.043 0.000 0.818 118 A HN 0.622 nan 8.150 nan 0.000 0.443 119 C N -1.345 117.951 119.300 -0.007 0.000 2.457 119 C HA -0.042 4.418 4.460 0.001 0.000 0.278 119 C C 2.540 177.611 174.990 0.136 0.000 1.309 119 C CA 1.201 60.256 59.018 0.061 0.000 1.735 119 C CB -1.492 26.210 27.740 -0.064 0.000 1.992 119 C HN 0.800 nan 8.230 nan 0.000 0.493 120 H N 0.095 119.161 119.070 -0.008 0.000 2.289 120 H HA -0.177 4.380 4.556 0.001 0.000 0.296 120 H C 1.731 177.049 175.328 -0.017 0.000 1.091 120 H CA 2.211 58.263 56.048 0.006 0.000 1.274 120 H CB -0.082 29.674 29.762 -0.009 0.000 1.364 120 H HN 0.420 nan 8.280 nan 0.000 0.490 121 D N -0.203 120.262 120.400 0.108 0.000 2.178 121 D HA -0.084 4.557 4.640 0.001 0.000 0.201 121 D C 1.977 178.233 176.300 -0.074 0.000 0.980 121 D CA 1.147 55.139 54.000 -0.014 0.000 0.842 121 D CB -0.205 40.550 40.800 -0.074 0.000 0.948 121 D HN 0.557 nan 8.370 nan 0.000 0.472 122 A N -0.897 121.815 122.820 -0.180 0.000 1.997 122 A HA -0.003 4.317 4.320 0.001 0.000 0.212 122 A C 0.955 178.169 177.584 -0.616 0.000 1.178 122 A CA 0.553 52.292 52.037 -0.497 0.000 0.698 122 A CB -0.059 18.439 19.000 -0.837 0.000 0.842 122 A HN 0.194 nan 8.150 nan 0.000 0.458 123 Y N -1.252 119.082 120.300 0.056 0.000 2.626 123 Y HA 0.388 4.939 4.550 0.001 0.000 0.248 123 Y C 0.595 176.517 175.900 0.036 0.000 1.147 123 Y CA -0.550 57.574 58.100 0.041 0.000 1.219 123 Y CB 0.433 38.943 38.460 0.083 0.000 1.279 123 Y HN 0.171 nan 8.280 nan 0.000 0.541 124 R N 1.461 122.049 120.500 0.147 0.000 2.494 124 R HA 0.646 4.986 4.340 0.001 0.000 0.305 124 R C 0.156 176.506 176.300 0.083 0.000 0.959 124 R CA -0.312 55.824 56.100 0.060 0.000 0.864 124 R CB 0.854 31.053 30.300 -0.169 0.000 1.159 124 R HN 0.048 nan 8.270 nan 0.000 0.446 125 K N 0.000 120.443 120.400 0.072 0.000 2.780 125 K HA 0.000 4.321 4.320 0.001 0.000 0.191 125 K CA 0.000 56.334 56.287 0.078 0.000 0.838 125 K CB 0.000 32.543 32.500 0.071 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543