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 3o1z_1_A DATA FIRST_RESID 12 DATA SEQUENCE RPGGDTIFGK IIRKEIPAKI IFEDDQALAF HDISPQAPTH FLVIPKKHIS DATA SEQUENCE QISAAEDADE SLLGHLMIVG KKAAADLGLK KGYRMVVNEG SDGGQSVYHV DATA SEQUENCE HLHVLGGRQM NWPPG 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.317 176.300 0.029 0.000 0.893 12 R CA 0.000 56.105 56.100 0.008 0.000 0.921 12 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 13 P HA 0.014 nan 4.420 nan 0.000 0.261 13 P C 0.652 178.002 177.300 0.082 0.000 1.183 13 P CA 1.216 64.353 63.100 0.062 0.000 0.761 13 P CB 0.842 32.572 31.700 0.049 0.000 0.785 14 G N 1.838 110.722 108.800 0.138 0.000 2.195 14 G HA2 0.028 3.967 3.960 -0.035 0.000 0.246 14 G HA3 0.028 3.967 3.960 -0.035 0.000 0.246 14 G C 0.536 175.573 174.900 0.228 0.000 0.984 14 G CA 0.150 45.374 45.100 0.206 0.000 0.633 14 G HN 1.103 nan 8.290 nan 0.000 0.525 15 G N -0.498 108.349 108.800 0.078 0.000 2.760 15 G HA2 0.091 4.030 3.960 -0.035 0.000 0.246 15 G HA3 0.091 4.030 3.960 -0.035 0.000 0.246 15 G C -0.187 174.651 174.900 -0.103 0.000 1.359 15 G CA 0.429 45.438 45.100 -0.152 0.000 0.861 15 G HN 0.735 nan 8.290 nan 0.000 0.541 16 D N 0.480 120.772 120.400 -0.180 0.000 2.462 16 D HA 0.242 4.860 4.640 -0.035 0.000 0.221 16 D C 1.603 177.876 176.300 -0.046 0.000 1.173 16 D CA 0.958 54.909 54.000 -0.082 0.000 0.831 16 D CB 0.375 41.128 40.800 -0.078 0.000 1.001 16 D HN 0.809 nan 8.370 nan 0.000 0.499 17 T N -1.823 112.721 114.554 -0.016 0.000 2.849 17 T HA 0.301 4.630 4.350 -0.035 0.000 0.276 17 T C 1.975 176.636 174.700 -0.064 0.000 0.971 17 T CA -0.781 61.302 62.100 -0.029 0.000 0.949 17 T CB 0.956 69.821 68.868 -0.006 0.000 1.093 17 T HN 0.034 nan 8.240 nan 0.000 0.545 18 I N -1.858 118.624 120.570 -0.147 0.000 2.454 18 I HA 0.005 4.154 4.170 -0.035 0.000 0.254 18 I C 1.705 177.811 176.117 -0.018 0.000 1.156 18 I CA 1.293 62.525 61.300 -0.113 0.000 1.433 18 I CB -0.759 37.151 38.000 -0.149 0.000 1.082 18 I HN 0.336 nan 8.210 nan 0.000 0.432 19 F N 2.566 122.449 119.950 -0.111 0.000 2.293 19 F HA 0.116 4.620 4.527 -0.038 0.000 0.300 19 F C 2.659 178.347 175.800 -0.186 0.000 1.086 19 F CA 0.584 58.458 58.000 -0.209 0.000 1.375 19 F CB -1.622 37.145 39.000 -0.389 0.000 1.045 19 F HN 0.144 nan 8.300 nan 0.000 0.516 20 G N 0.062 108.906 108.800 0.073 0.000 2.422 20 G HA2 -0.240 3.699 3.960 -0.035 0.000 0.218 20 G HA3 -0.240 3.699 3.960 -0.035 0.000 0.218 20 G C 1.806 176.716 174.900 0.017 0.000 1.146 20 G CA 0.515 45.651 45.100 0.060 0.000 0.769 20 G HN 0.283 nan 8.290 nan 0.000 0.547 21 K N -0.219 120.179 120.400 -0.004 0.000 2.148 21 K HA 0.133 4.431 4.320 -0.035 0.000 0.204 21 K C 2.332 178.900 176.600 -0.054 0.000 1.050 21 K CA 0.528 56.800 56.287 -0.026 0.000 0.942 21 K CB -0.120 32.361 32.500 -0.031 0.000 0.724 21 K HN 0.332 nan 8.250 nan 0.000 0.446 22 I N 0.977 121.497 120.570 -0.084 0.000 2.233 22 I HA -0.254 3.895 4.170 -0.035 0.000 0.243 22 I C 2.071 178.112 176.117 -0.127 0.000 1.093 22 I CA 0.798 61.990 61.300 -0.180 0.000 1.380 22 I CB -0.217 37.554 38.000 -0.382 0.000 1.067 22 I HN 0.090 nan 8.210 nan 0.000 0.413 23 I N 0.903 121.432 120.570 -0.068 0.000 2.194 23 I HA -0.287 3.862 4.170 -0.035 0.000 0.246 23 I C 2.342 178.456 176.117 -0.005 0.000 1.093 23 I CA 1.802 63.095 61.300 -0.011 0.000 1.355 23 I CB -1.074 36.953 38.000 0.046 0.000 1.046 23 I HN 0.289 nan 8.210 nan 0.000 0.413 24 R N 0.809 121.305 120.500 -0.007 0.000 2.313 24 R HA -0.024 4.295 4.340 -0.035 0.000 0.199 24 R C 0.329 176.618 176.300 -0.019 0.000 0.958 24 R CA -0.010 56.088 56.100 -0.004 0.000 1.047 24 R CB 0.241 30.541 30.300 0.001 0.000 0.955 24 R HN 0.181 nan 8.270 nan 0.000 0.481 25 K N -0.724 119.653 120.400 -0.037 0.000 3.467 25 K HA -0.212 4.087 4.320 -0.035 0.000 0.309 25 K C 0.398 176.973 176.600 -0.041 0.000 1.350 25 K CA 1.194 57.454 56.287 -0.044 0.000 0.934 25 K CB -1.669 30.813 32.500 -0.031 0.000 1.312 25 K HN 0.438 nan 8.250 nan 0.000 0.461 26 E N 0.118 120.295 120.200 -0.038 0.000 2.150 26 E HA 0.048 4.377 4.350 -0.035 0.000 0.193 26 E C 0.695 177.271 176.600 -0.040 0.000 0.985 26 E CA 0.776 57.156 56.400 -0.033 0.000 0.814 26 E CB 0.187 29.871 29.700 -0.027 0.000 0.752 26 E HN 0.359 nan 8.360 nan 0.000 0.466 27 I N 1.565 122.101 120.570 -0.056 0.000 2.533 27 I HA 0.253 4.402 4.170 -0.035 0.000 0.290 27 I C -2.453 173.611 176.117 -0.090 0.000 1.056 27 I CA -2.677 58.586 61.300 -0.062 0.000 1.057 27 I CB 2.412 40.376 38.000 -0.061 0.000 1.240 27 I HN -0.196 nan 8.210 nan 0.000 0.423 28 P HA 0.440 nan 4.420 nan 0.000 0.276 28 P C -1.118 176.105 177.300 -0.128 0.000 1.252 28 P CA -0.214 62.832 63.100 -0.090 0.000 0.802 28 P CB 1.768 33.436 31.700 -0.053 0.000 1.035 29 A N 0.890 123.623 122.820 -0.144 0.000 2.593 29 A HA 0.478 4.777 4.320 -0.035 0.000 0.290 29 A C -0.717 176.852 177.584 -0.024 0.000 1.126 29 A CA -0.802 51.137 52.037 -0.163 0.000 0.695 29 A CB 1.046 19.744 19.000 -0.504 0.000 1.290 29 A HN 0.387 nan 8.150 nan 0.000 0.414 30 K N 1.508 121.966 120.400 0.097 0.000 2.155 30 K HA 0.288 4.587 4.320 -0.035 0.000 0.240 30 K C -0.831 175.886 176.600 0.195 0.000 1.193 30 K CA 0.304 56.697 56.287 0.176 0.000 1.104 30 K CB -0.379 32.285 32.500 0.273 0.000 1.558 30 K HN 0.488 nan 8.250 nan 0.000 0.313 31 I N 3.785 124.419 120.570 0.106 0.000 2.471 31 I HA -0.002 4.147 4.170 -0.035 0.000 0.286 31 I C 1.540 177.676 176.117 0.032 0.000 1.079 31 I CA 0.110 61.465 61.300 0.092 0.000 1.398 31 I CB 0.593 38.620 38.000 0.045 0.000 1.403 31 I HN 0.530 nan 8.210 nan 0.000 0.530 32 I N 3.104 123.660 120.570 -0.024 0.000 4.181 32 I HA 0.383 4.532 4.170 -0.035 0.000 0.331 32 I C -0.164 175.952 176.117 -0.001 0.000 1.312 32 I CA 0.162 61.409 61.300 -0.088 0.000 1.146 32 I CB 0.766 38.597 38.000 -0.281 0.000 1.074 32 I HN 0.342 nan 8.210 nan 0.000 0.402 33 F N 1.704 121.573 119.950 -0.135 0.000 2.635 33 F HA 0.584 5.090 4.527 -0.034 0.000 0.314 33 F C -1.328 174.446 175.800 -0.043 0.000 1.119 33 F CA -0.544 57.394 58.000 -0.103 0.000 1.000 33 F CB 1.776 40.686 39.000 -0.150 0.000 1.278 33 F HN 0.047 nan 8.300 nan 0.000 0.446 34 E N 4.124 124.205 120.200 -0.199 0.000 2.304 34 E HA 0.417 4.746 4.350 -0.035 0.000 0.277 34 E C -2.036 174.517 176.600 -0.079 0.000 0.898 34 E CA -0.623 55.779 56.400 0.003 0.000 0.764 34 E CB 1.861 31.547 29.700 -0.023 0.000 1.216 34 E HN 0.672 nan 8.360 nan 0.000 0.419 35 D N 1.892 122.376 120.400 0.141 0.000 2.801 35 D HA 0.251 4.870 4.640 -0.035 0.000 0.277 35 D C 0.161 176.528 176.300 0.111 0.000 1.125 35 D CA -0.434 53.640 54.000 0.122 0.000 1.102 35 D CB 0.242 41.196 40.800 0.257 0.000 1.400 35 D HN 0.205 nan 8.370 nan 0.000 0.601 36 D N -1.132 119.317 120.400 0.082 0.000 2.264 36 D HA -0.065 4.554 4.640 -0.035 0.000 0.208 36 D C 1.448 177.792 176.300 0.072 0.000 0.966 36 D CA 1.215 55.249 54.000 0.057 0.000 0.864 36 D CB 0.153 40.967 40.800 0.025 0.000 0.933 36 D HN 0.401 nan 8.370 nan 0.000 0.499 37 Q N -0.842 119.019 119.800 0.101 0.000 2.373 37 Q HA 0.379 4.698 4.340 -0.035 0.000 0.210 37 Q C 0.245 176.354 176.000 0.181 0.000 0.913 37 Q CA 0.339 56.205 55.803 0.105 0.000 0.911 37 Q CB 1.037 29.776 28.738 0.001 0.000 1.040 37 Q HN 0.099 nan 8.270 nan 0.000 0.521 38 A N 0.368 123.329 122.820 0.234 0.000 2.609 38 A HA 0.672 4.970 4.320 -0.035 0.000 0.291 38 A C -2.122 175.593 177.584 0.217 0.000 1.096 38 A CA -0.554 51.614 52.037 0.219 0.000 0.684 38 A CB 1.508 20.638 19.000 0.217 0.000 1.282 38 A HN 0.077 nan 8.150 nan 0.000 0.412 39 L N 0.338 121.667 121.223 0.177 0.000 2.408 39 L HA 0.879 5.197 4.340 -0.035 0.000 0.268 39 L C -0.141 176.816 176.870 0.145 0.000 0.986 39 L CA -0.043 54.916 54.840 0.198 0.000 0.820 39 L CB 1.825 44.007 42.059 0.205 0.000 1.303 39 L HN 1.370 nan 8.230 nan 0.000 0.411 40 A N 3.914 126.817 122.820 0.137 0.000 2.365 40 A HA 0.921 5.220 4.320 -0.035 0.000 0.318 40 A C -1.449 176.139 177.584 0.007 0.000 1.091 40 A CA -0.370 51.638 52.037 -0.048 0.000 0.763 40 A CB 0.943 19.871 19.000 -0.120 0.000 1.248 40 A HN 0.719 nan 8.150 nan 0.000 0.442 41 F N -0.566 119.321 119.950 -0.105 0.000 2.665 41 F HA 0.504 5.011 4.527 -0.034 0.000 0.308 41 F C -0.469 175.281 175.800 -0.083 0.000 1.112 41 F CA -1.044 56.877 58.000 -0.132 0.000 0.972 41 F CB 0.775 39.725 39.000 -0.084 0.000 1.295 41 F HN 0.578 nan 8.300 nan 0.000 0.440 42 H N 2.104 121.289 119.070 0.190 0.000 2.928 42 H HA 0.024 4.558 4.556 -0.037 0.000 0.338 42 H C -0.397 175.001 175.328 0.117 0.000 1.047 42 H CA 0.696 56.827 56.048 0.139 0.000 1.435 42 H CB 0.939 30.768 29.762 0.112 0.000 1.428 42 H HN 0.721 nan 8.280 nan 0.000 0.590 43 D N 2.881 123.325 120.400 0.075 0.000 2.389 43 D HA -0.009 4.610 4.640 -0.035 0.000 0.247 43 D C 1.347 177.652 176.300 0.009 0.000 1.128 43 D CA -0.354 53.599 54.000 -0.078 0.000 0.884 43 D CB 0.842 41.297 40.800 -0.574 0.000 1.194 43 D HN 0.620 nan 8.370 nan 0.000 0.441 44 I N 0.100 120.708 120.570 0.063 0.000 3.684 44 I HA 0.075 4.224 4.170 -0.035 0.000 0.304 44 I C 0.155 176.298 176.117 0.043 0.000 1.278 44 I CA -0.145 61.194 61.300 0.064 0.000 1.272 44 I CB 0.216 38.263 38.000 0.077 0.000 1.029 44 I HN -0.036 nan 8.210 nan 0.000 0.458 45 S N 3.492 119.207 115.700 0.026 0.000 2.062 45 S HA 0.381 4.829 4.470 -0.035 0.000 0.163 45 S C -2.430 172.217 174.600 0.078 0.000 1.612 45 S CA -0.959 57.275 58.200 0.055 0.000 1.251 45 S CB 0.204 63.451 63.200 0.077 0.000 1.174 45 S HN 0.218 nan 8.310 nan 0.000 0.428 46 P HA 0.140 nan 4.420 nan 0.000 0.268 46 P C -0.172 177.308 177.300 0.301 0.000 1.205 46 P CA -0.056 63.171 63.100 0.212 0.000 0.771 46 P CB 0.738 32.530 31.700 0.153 0.000 0.858 47 Q N 0.262 120.346 119.800 0.474 0.000 2.194 47 Q HA 0.451 4.770 4.340 -0.035 0.000 0.214 47 Q C 0.329 176.369 176.000 0.067 0.000 0.838 47 Q CA -0.039 55.862 55.803 0.164 0.000 0.972 47 Q CB 1.044 29.810 28.738 0.046 0.000 1.131 47 Q HN 0.587 nan 8.270 nan 0.000 0.498 48 A N 0.240 123.126 122.820 0.111 0.000 2.610 48 A HA 0.584 4.883 4.320 -0.035 0.000 0.291 48 A C -2.306 175.347 177.584 0.115 0.000 1.086 48 A CA -1.040 51.039 52.037 0.070 0.000 0.677 48 A CB 0.752 19.761 19.000 0.015 0.000 1.278 48 A HN -0.186 nan 8.150 nan 0.000 0.414 49 P HA -0.015 nan 4.420 nan 0.000 0.218 49 P C 0.405 177.786 177.300 0.135 0.000 1.148 49 P CA 1.597 64.754 63.100 0.095 0.000 0.822 49 P CB 0.196 31.941 31.700 0.074 0.000 0.784 50 T N -0.446 114.209 114.554 0.169 0.000 2.792 50 T HA 0.332 4.661 4.350 -0.035 0.000 0.280 50 T C -0.960 173.916 174.700 0.294 0.000 0.990 50 T CA -0.388 61.870 62.100 0.262 0.000 0.960 50 T CB 0.564 69.588 68.868 0.260 0.000 0.939 50 T HN 0.088 nan 8.240 nan 0.000 0.439 51 H N 3.690 122.897 119.070 0.229 0.000 3.277 51 H HA 0.494 5.031 4.556 -0.031 0.000 0.329 51 H C -1.468 173.974 175.328 0.190 0.000 1.034 51 H CA -1.084 55.034 56.048 0.116 0.000 1.530 51 H CB 0.584 30.410 29.762 0.106 0.000 1.837 51 H HN 0.613 nan 8.280 nan 0.000 0.493 52 F N 3.252 123.312 119.950 0.184 0.000 2.640 52 F HA 0.670 5.179 4.527 -0.030 0.000 0.324 52 F C -1.970 173.697 175.800 -0.222 0.000 1.077 52 F CA -1.304 56.616 58.000 -0.133 0.000 0.965 52 F CB 1.289 40.105 39.000 -0.307 0.000 1.351 52 F HN 0.195 nan 8.300 nan 0.000 0.487 53 L N 2.169 123.184 121.223 -0.346 0.000 2.334 53 L HA 0.782 5.101 4.340 -0.035 0.000 0.273 53 L C -0.981 175.598 176.870 -0.486 0.000 1.013 53 L CA -1.402 53.086 54.840 -0.587 0.000 0.816 53 L CB 1.994 43.467 42.059 -0.977 0.000 1.278 53 L HN 0.537 nan 8.230 nan 0.000 0.431 54 V N 3.568 123.285 119.914 -0.328 0.000 2.487 54 V HA 0.517 4.616 4.120 -0.035 0.000 0.298 54 V C -0.177 175.819 176.094 -0.164 0.000 1.028 54 V CA -0.507 61.671 62.300 -0.204 0.000 0.860 54 V CB 1.853 33.606 31.823 -0.116 0.000 0.991 54 V HN 0.620 nan 8.190 nan 0.000 0.427 55 I N 2.987 123.500 120.570 -0.095 0.000 2.689 55 I HA 0.788 4.937 4.170 -0.035 0.000 0.299 55 I C -2.774 173.427 176.117 0.140 0.000 1.059 55 I CA -2.701 58.614 61.300 0.025 0.000 1.055 55 I CB 2.950 40.905 38.000 -0.075 0.000 1.243 55 I HN 0.363 nan 8.210 nan 0.000 0.425 56 P HA 0.235 nan 4.420 nan 0.000 0.278 56 P C -0.479 177.009 177.300 0.313 0.000 1.238 56 P CA -0.362 62.873 63.100 0.224 0.000 0.794 56 P CB 1.527 33.323 31.700 0.160 0.000 0.955 57 K N 1.103 121.636 120.400 0.221 0.000 2.148 57 K HA -0.089 4.210 4.320 -0.035 0.000 0.204 57 K C 1.145 177.886 176.600 0.234 0.000 1.050 57 K CA 1.032 57.447 56.287 0.213 0.000 0.942 57 K CB -0.070 32.517 32.500 0.144 0.000 0.724 57 K HN 0.421 nan 8.250 nan 0.000 0.446 58 K N 1.967 122.470 120.400 0.171 0.000 2.412 58 K HA -0.060 4.239 4.320 -0.035 0.000 0.281 58 K C -0.549 176.102 176.600 0.085 0.000 1.027 58 K CA -0.064 56.298 56.287 0.124 0.000 0.989 58 K CB 0.429 32.967 32.500 0.063 0.000 0.935 58 K HN 0.111 nan 8.250 nan 0.000 0.475 59 H N 6.091 125.153 119.070 -0.012 0.000 2.955 59 H HA 0.132 4.666 4.556 -0.036 0.000 0.290 59 H C -0.780 174.438 175.328 -0.185 0.000 1.047 59 H CA -0.037 55.892 56.048 -0.198 0.000 1.484 59 H CB 0.229 29.974 29.762 -0.029 0.000 1.501 59 H HN 0.473 nan 8.280 nan 0.000 0.521 60 I N 4.810 124.952 120.570 -0.715 0.000 2.418 60 I HA -0.032 4.116 4.170 -0.035 0.000 0.287 60 I C 1.488 177.218 176.117 -0.644 0.000 1.008 60 I CA -0.437 60.540 61.300 -0.539 0.000 1.104 60 I CB 2.107 39.961 38.000 -0.244 0.000 1.264 60 I HN 0.624 nan 8.210 nan 0.000 0.438 61 S N 4.565 119.961 115.700 -0.508 0.000 2.383 61 S HA -0.069 4.380 4.470 -0.035 0.000 0.227 61 S C 0.539 175.157 174.600 0.030 0.000 1.026 61 S CA 0.549 58.648 58.200 -0.168 0.000 0.981 61 S CB -0.094 63.161 63.200 0.090 0.000 0.818 61 S HN 0.782 nan 8.310 nan 0.000 0.472 62 Q N -1.596 118.201 119.800 -0.006 0.000 2.756 62 Q HA 0.388 4.707 4.340 -0.035 0.000 0.295 62 Q C 0.009 176.001 176.000 -0.012 0.000 0.903 62 Q CA -0.929 54.879 55.803 0.008 0.000 0.768 62 Q CB 0.263 29.056 28.738 0.093 0.000 1.472 62 Q HN 0.029 nan 8.270 nan 0.000 0.416 63 I N 1.529 122.087 120.570 -0.019 0.000 2.264 63 I HA -0.229 3.920 4.170 -0.035 0.000 0.248 63 I C 2.377 178.491 176.117 -0.004 0.000 1.111 63 I CA 2.482 63.772 61.300 -0.017 0.000 1.382 63 I CB -1.233 36.755 38.000 -0.020 0.000 1.060 63 I HN 0.857 nan 8.210 nan 0.000 0.418 64 S N 0.908 116.615 115.700 0.011 0.000 2.507 64 S HA 0.029 4.478 4.470 -0.035 0.000 0.235 64 S C 1.861 176.470 174.600 0.014 0.000 0.988 64 S CA 0.723 58.932 58.200 0.017 0.000 0.944 64 S CB -0.287 62.931 63.200 0.030 0.000 0.762 64 S HN 0.392 nan 8.310 nan 0.000 0.526 65 A N 0.716 123.542 122.820 0.010 0.000 2.267 65 A HA 0.747 5.045 4.320 -0.035 0.000 0.213 65 A C 1.143 178.716 177.584 -0.018 0.000 1.192 65 A CA 0.201 52.237 52.037 -0.001 0.000 0.851 65 A CB -0.572 18.426 19.000 -0.004 0.000 0.881 65 A HN 0.751 nan 8.150 nan 0.000 0.494 66 A N 0.604 123.411 122.820 -0.020 0.000 2.445 66 A HA 0.477 4.776 4.320 -0.035 0.000 0.242 66 A C 0.183 177.761 177.584 -0.011 0.000 1.075 66 A CA 0.005 52.029 52.037 -0.021 0.000 0.777 66 A CB 0.191 19.180 19.000 -0.018 0.000 1.013 66 A HN 0.371 nan 8.150 nan 0.000 0.493 67 E N 0.548 120.743 120.200 -0.009 0.000 2.259 67 E HA 0.184 4.513 4.350 -0.035 0.000 0.257 67 E C -0.001 176.599 176.600 -0.001 0.000 0.998 67 E CA -0.767 55.632 56.400 -0.003 0.000 0.866 67 E CB 0.673 30.372 29.700 -0.002 0.000 1.220 67 E HN 0.638 nan 8.360 nan 0.000 0.415 68 D N 0.836 121.237 120.400 0.001 0.000 2.149 68 D HA -0.140 4.479 4.640 -0.035 0.000 0.198 68 D C 1.399 177.701 176.300 0.004 0.000 0.990 68 D CA 1.483 55.485 54.000 0.003 0.000 0.839 68 D CB -0.016 40.785 40.800 0.003 0.000 0.948 68 D HN 0.469 nan 8.370 nan 0.000 0.460 69 A N 0.732 123.554 122.820 0.003 0.000 2.168 69 A HA -0.112 4.187 4.320 -0.035 0.000 0.215 69 A C 1.390 178.977 177.584 0.004 0.000 1.152 69 A CA 0.858 52.897 52.037 0.004 0.000 0.716 69 A CB -0.022 18.980 19.000 0.003 0.000 0.794 69 A HN 0.003 nan 8.150 nan 0.000 0.465 70 D N -0.129 120.272 120.400 0.003 0.000 2.349 70 D HA -0.019 4.600 4.640 -0.035 0.000 0.224 70 D C 1.403 177.710 176.300 0.011 0.000 1.029 70 D CA 0.318 54.321 54.000 0.005 0.000 0.879 70 D CB -0.044 40.755 40.800 -0.002 0.000 0.906 70 D HN 0.615 nan 8.370 nan 0.000 0.528 71 E N 0.613 120.819 120.200 0.010 0.000 2.058 71 E HA -0.170 4.159 4.350 -0.035 0.000 0.194 71 E C 2.168 178.782 176.600 0.023 0.000 0.997 71 E CA 1.499 57.908 56.400 0.014 0.000 0.801 71 E CB 0.052 29.759 29.700 0.012 0.000 0.746 71 E HN 0.228 nan 8.360 nan 0.000 0.450 72 S N 0.968 116.681 115.700 0.022 0.000 2.402 72 S HA -0.137 4.311 4.470 -0.035 0.000 0.229 72 S C 2.071 176.704 174.600 0.055 0.000 1.021 72 S CA 0.716 58.935 58.200 0.032 0.000 0.974 72 S CB -0.253 62.957 63.200 0.016 0.000 0.800 72 S HN 0.180 nan 8.310 nan 0.000 0.484 73 L N 1.466 122.715 121.223 0.043 0.000 2.046 73 L HA 0.153 4.472 4.340 -0.035 0.000 0.208 73 L C 2.254 179.182 176.870 0.096 0.000 1.077 73 L CA 1.487 56.371 54.840 0.072 0.000 0.747 73 L CB -0.734 41.352 42.059 0.044 0.000 0.896 73 L HN 0.355 nan 8.230 nan 0.000 0.432 74 L N -0.676 120.580 121.223 0.055 0.000 2.017 74 L HA -0.124 4.195 4.340 -0.035 0.000 0.208 74 L C 2.535 179.429 176.870 0.040 0.000 1.073 74 L CA 1.334 56.197 54.840 0.039 0.000 0.745 74 L CB -1.422 40.648 42.059 0.019 0.000 0.894 74 L HN 0.462 nan 8.230 nan 0.000 0.432 75 G N -1.474 107.354 108.800 0.048 0.000 2.432 75 G HA2 -0.333 3.606 3.960 -0.035 0.000 0.219 75 G HA3 -0.333 3.606 3.960 -0.035 0.000 0.219 75 G C 1.342 176.275 174.900 0.054 0.000 1.135 75 G CA 0.906 46.032 45.100 0.042 0.000 0.767 75 G HN 0.401 nan 8.290 nan 0.000 0.550 76 H N 0.564 119.628 119.070 -0.010 0.000 2.387 76 H HA 0.070 4.605 4.556 -0.034 0.000 0.299 76 H C 2.514 177.816 175.328 -0.043 0.000 1.090 76 H CA 1.254 57.292 56.048 -0.017 0.000 1.332 76 H CB -0.191 29.573 29.762 0.003 0.000 1.386 76 H HN 0.288 nan 8.280 nan 0.000 0.516 77 L N -0.726 120.477 121.223 -0.034 0.000 2.083 77 L HA -0.210 4.109 4.340 -0.035 0.000 0.209 77 L C 2.521 179.299 176.870 -0.153 0.000 1.083 77 L CA 1.490 56.267 54.840 -0.106 0.000 0.752 77 L CB -0.429 41.611 42.059 -0.033 0.000 0.899 77 L HN 0.377 nan 8.230 nan 0.000 0.433 78 M N -0.748 118.792 119.600 -0.100 0.000 2.175 78 M HA -0.177 4.282 4.480 -0.035 0.000 0.264 78 M C 2.233 178.460 176.300 -0.121 0.000 1.063 78 M CA 1.425 56.675 55.300 -0.083 0.000 1.119 78 M CB -0.168 32.415 32.600 -0.029 0.000 1.377 78 M HN 0.160 nan 8.290 nan 0.000 0.415 79 I N -0.395 120.077 120.570 -0.163 0.000 2.315 79 I HA -0.177 3.971 4.170 -0.035 0.000 0.248 79 I C 2.389 178.299 176.117 -0.344 0.000 1.117 79 I CA 1.221 62.407 61.300 -0.191 0.000 1.404 79 I CB -1.081 36.834 38.000 -0.142 0.000 1.071 79 I HN 0.106 nan 8.210 nan 0.000 0.419 80 V N 1.342 120.929 119.914 -0.544 0.000 2.343 80 V HA -0.200 3.898 4.120 -0.035 0.000 0.247 80 V C 2.704 178.497 176.094 -0.502 0.000 1.051 80 V CA 2.060 63.894 62.300 -0.777 0.000 1.036 80 V CB -1.397 29.930 31.823 -0.826 0.000 0.654 80 V HN 0.500 nan 8.190 nan 0.000 0.451 81 G N -0.392 108.249 108.800 -0.264 0.000 2.440 81 G HA2 -0.327 3.612 3.960 -0.035 0.000 0.218 81 G HA3 -0.327 3.612 3.960 -0.035 0.000 0.218 81 G C 1.630 176.432 174.900 -0.164 0.000 1.154 81 G CA 1.138 46.183 45.100 -0.092 0.000 0.767 81 G HN 0.510 nan 8.290 nan 0.000 0.552 82 K N 0.630 120.933 120.400 -0.162 0.000 2.032 82 K HA -0.124 4.175 4.320 -0.035 0.000 0.209 82 K C 2.450 178.985 176.600 -0.109 0.000 1.048 82 K CA 1.539 57.774 56.287 -0.087 0.000 0.927 82 K CB -0.215 32.289 32.500 0.007 0.000 0.712 82 K HN 0.241 nan 8.250 nan 0.000 0.441 83 K N -0.083 120.213 120.400 -0.172 0.000 2.057 83 K HA -0.088 4.211 4.320 -0.035 0.000 0.206 83 K C 2.179 178.698 176.600 -0.136 0.000 1.050 83 K CA 1.253 57.458 56.287 -0.137 0.000 0.935 83 K CB -0.127 32.262 32.500 -0.185 0.000 0.715 83 K HN 0.234 nan 8.250 nan 0.000 0.439 84 A N 1.362 124.028 122.820 -0.258 0.000 1.929 84 A HA -0.031 4.268 4.320 -0.035 0.000 0.216 84 A C 2.340 179.761 177.584 -0.272 0.000 1.176 84 A CA 1.559 53.397 52.037 -0.331 0.000 0.628 84 A CB -0.574 18.003 19.000 -0.704 0.000 0.816 84 A HN 0.311 nan 8.150 nan 0.000 0.444 85 A N 0.032 122.778 122.820 -0.124 0.000 1.933 85 A HA 0.143 4.442 4.320 -0.035 0.000 0.218 85 A C 2.471 180.048 177.584 -0.012 0.000 1.175 85 A CA 2.036 54.034 52.037 -0.065 0.000 0.628 85 A CB -0.927 17.781 19.000 -0.486 0.000 0.814 85 A HN 1.004 nan 8.150 nan 0.000 0.444 86 A N -0.220 122.595 122.820 -0.007 0.000 1.902 86 A HA -0.180 4.119 4.320 -0.035 0.000 0.217 86 A C 1.869 179.465 177.584 0.020 0.000 1.181 86 A CA 2.078 54.137 52.037 0.037 0.000 0.623 86 A CB -0.632 18.392 19.000 0.040 0.000 0.818 86 A HN 0.488 nan 8.150 nan 0.000 0.443 87 D N -0.178 120.216 120.400 -0.010 0.000 2.178 87 D HA -0.073 4.546 4.640 -0.035 0.000 0.201 87 D C 1.532 177.828 176.300 -0.006 0.000 0.980 87 D CA 0.885 54.881 54.000 -0.007 0.000 0.842 87 D CB -0.183 40.606 40.800 -0.018 0.000 0.948 87 D HN 0.422 nan 8.370 nan 0.000 0.472 88 L N -1.056 120.158 121.223 -0.016 0.000 2.599 88 L HA 0.242 4.561 4.340 -0.035 0.000 0.230 88 L C 1.455 178.358 176.870 0.055 0.000 1.141 88 L CA 0.411 55.265 54.840 0.023 0.000 0.877 88 L CB -0.058 42.021 42.059 0.033 0.000 1.009 88 L HN 0.234 nan 8.230 nan 0.000 0.447 89 G N 0.498 109.330 108.800 0.053 0.000 2.137 89 G HA2 -0.267 3.672 3.960 -0.035 0.000 0.237 89 G HA3 -0.267 3.672 3.960 -0.035 0.000 0.237 89 G C 0.245 175.195 174.900 0.083 0.000 1.002 89 G CA -0.391 44.746 45.100 0.061 0.000 0.702 89 G HN 0.245 nan 8.290 nan 0.000 0.515 90 L N 0.281 121.572 121.223 0.114 0.000 2.376 90 L HA 0.215 4.533 4.340 -0.035 0.000 0.250 90 L C 1.873 178.843 176.870 0.167 0.000 1.335 90 L CA -0.063 54.876 54.840 0.164 0.000 1.214 90 L CB 0.030 42.235 42.059 0.244 0.000 1.395 90 L HN 0.205 nan 8.230 nan 0.000 0.424 91 K N 0.544 121.005 120.400 0.102 0.000 2.296 91 K HA -0.046 4.253 4.320 -0.035 0.000 0.200 91 K C 1.343 177.970 176.600 0.045 0.000 1.048 91 K CA 0.847 57.177 56.287 0.071 0.000 0.966 91 K CB 0.230 32.759 32.500 0.047 0.000 0.754 91 K HN 0.413 nan 8.250 nan 0.000 0.466 92 K N 0.222 120.648 120.400 0.043 0.000 2.374 92 K HA 0.112 4.411 4.320 -0.035 0.000 0.196 92 K C 0.511 177.092 176.600 -0.031 0.000 1.023 92 K CA 0.252 56.542 56.287 0.006 0.000 1.103 92 K CB 1.039 33.547 32.500 0.013 0.000 0.848 92 K HN 0.242 nan 8.250 nan 0.000 0.528 93 G N 1.176 109.961 108.800 -0.025 0.000 2.466 93 G HA2 -0.144 3.795 3.960 -0.035 0.000 0.316 93 G HA3 -0.144 3.795 3.960 -0.035 0.000 0.316 93 G C -1.363 173.508 174.900 -0.048 0.000 1.270 93 G CA -0.637 44.323 45.100 -0.232 0.000 0.982 93 G HN 0.228 nan 8.290 nan 0.000 0.506 94 Y N -3.136 117.154 120.300 -0.017 0.000 2.774 94 Y HA 0.837 5.364 4.550 -0.039 0.000 0.346 94 Y C -0.646 175.227 175.900 -0.046 0.000 1.222 94 Y CA -0.893 57.188 58.100 -0.031 0.000 1.088 94 Y CB 0.966 39.408 38.460 -0.030 0.000 1.354 94 Y HN 0.902 nan 8.280 nan 0.000 0.455 95 R N 1.934 122.531 120.500 0.163 0.000 2.599 95 R HA 0.758 5.076 4.340 -0.035 0.000 0.295 95 R C -1.707 174.634 176.300 0.069 0.000 0.963 95 R CA -0.815 55.335 56.100 0.082 0.000 0.883 95 R CB 1.665 31.985 30.300 0.033 0.000 1.171 95 R HN 0.912 nan 8.270 nan 0.000 0.450 96 M N 3.853 123.491 119.600 0.064 0.000 2.336 96 M HA 0.432 4.891 4.480 -0.035 0.000 0.342 96 M C -1.161 175.140 176.300 0.003 0.000 1.128 96 M CA -0.986 54.321 55.300 0.012 0.000 1.016 96 M CB 2.236 34.854 32.600 0.029 0.000 1.665 96 M HN 0.286 nan 8.290 nan 0.000 0.445 97 V N 3.606 123.520 119.914 0.001 0.000 2.623 97 V HA 0.523 4.622 4.120 -0.035 0.000 0.304 97 V C -0.821 175.297 176.094 0.039 0.000 1.054 97 V CA -0.803 61.495 62.300 -0.004 0.000 0.882 97 V CB 2.228 33.999 31.823 -0.085 0.000 1.002 97 V HN 0.618 nan 8.190 nan 0.000 0.424 98 V N 4.087 123.996 119.914 -0.008 0.000 2.487 98 V HA 0.534 4.633 4.120 -0.035 0.000 0.298 98 V C -0.433 175.619 176.094 -0.070 0.000 1.028 98 V CA -0.772 61.503 62.300 -0.041 0.000 0.860 98 V CB 2.048 33.839 31.823 -0.053 0.000 0.991 98 V HN 0.850 nan 8.190 nan 0.000 0.427 99 N N 3.249 121.880 118.700 -0.114 0.000 2.438 99 N HA 0.472 5.191 4.740 -0.035 0.000 0.282 99 N C -0.546 174.889 175.510 -0.125 0.000 1.037 99 N CA -0.474 52.512 53.050 -0.107 0.000 0.942 99 N CB 2.057 40.490 38.487 -0.090 0.000 1.136 99 N HN 0.826 nan 8.380 nan 0.000 0.481 100 E N 1.143 121.297 120.200 -0.077 0.000 2.165 100 E HA 0.589 4.918 4.350 -0.035 0.000 0.266 100 E C 0.442 177.034 176.600 -0.014 0.000 0.889 100 E CA -0.566 55.801 56.400 -0.054 0.000 0.756 100 E CB 0.709 30.396 29.700 -0.022 0.000 1.131 100 E HN 0.702 nan 8.360 nan 0.000 0.411 101 G N 2.860 111.668 108.800 0.013 0.000 2.692 101 G HA2 -0.313 3.626 3.960 -0.035 0.000 0.248 101 G HA3 -0.313 3.626 3.960 -0.035 0.000 0.248 101 G C 0.865 175.827 174.900 0.104 0.000 1.340 101 G CA -0.030 45.153 45.100 0.138 0.000 0.896 101 G HN 0.579 nan 8.290 nan 0.000 0.570 102 S N -0.303 115.472 115.700 0.125 0.000 2.355 102 S HA -0.070 4.379 4.470 -0.035 0.000 0.222 102 S C 1.895 176.521 174.600 0.044 0.000 1.031 102 S CA 1.866 60.121 58.200 0.092 0.000 0.993 102 S CB -0.328 62.920 63.200 0.081 0.000 0.859 102 S HN 0.632 nan 8.310 nan 0.000 0.453 103 D N 0.864 121.282 120.400 0.029 0.000 2.219 103 D HA 0.004 4.623 4.640 -0.035 0.000 0.205 103 D C 1.965 178.258 176.300 -0.011 0.000 0.970 103 D CA 0.900 54.903 54.000 0.005 0.000 0.851 103 D CB -0.573 40.227 40.800 -0.001 0.000 0.943 103 D HN 0.458 nan 8.370 nan 0.000 0.488 104 G N -0.675 108.118 108.800 -0.010 0.000 2.572 104 G HA2 0.145 4.084 3.960 -0.035 0.000 0.216 104 G HA3 0.145 4.084 3.960 -0.035 0.000 0.216 104 G C 1.192 176.071 174.900 -0.035 0.000 1.133 104 G CA 0.658 45.738 45.100 -0.033 0.000 0.791 104 G HN 0.457 nan 8.290 nan 0.000 0.538 105 G N -1.000 107.794 108.800 -0.010 0.000 2.131 105 G HA2 -0.250 3.689 3.960 -0.035 0.000 0.223 105 G HA3 -0.250 3.689 3.960 -0.035 0.000 0.223 105 G C 0.117 175.030 174.900 0.021 0.000 0.990 105 G CA 0.320 45.423 45.100 0.005 0.000 0.671 105 G HN 0.769 nan 8.290 nan 0.000 0.521 106 Q N 0.144 119.936 119.800 -0.014 0.000 2.286 106 Q HA 0.670 4.989 4.340 -0.035 0.000 0.257 106 Q C 1.031 177.013 176.000 -0.029 0.000 0.941 106 Q CA 0.276 56.039 55.803 -0.067 0.000 0.912 106 Q CB 0.818 29.386 28.738 -0.283 0.000 1.192 106 Q HN 0.162 nan 8.270 nan 0.000 0.410 107 S N 2.261 117.985 115.700 0.038 0.000 2.599 107 S HA 0.144 4.593 4.470 -0.035 0.000 0.236 107 S C -0.140 174.518 174.600 0.096 0.000 1.077 107 S CA -0.198 58.061 58.200 0.100 0.000 0.906 107 S CB 0.862 64.113 63.200 0.086 0.000 0.804 107 S HN 0.496 nan 8.310 nan 0.000 0.497 108 V N 2.797 122.704 119.914 -0.012 0.000 2.364 108 V HA 0.301 4.400 4.120 -0.035 0.000 0.272 108 V C -1.022 175.047 176.094 -0.041 0.000 1.036 108 V CA -0.401 61.836 62.300 -0.105 0.000 0.880 108 V CB 0.369 31.866 31.823 -0.543 0.000 0.991 108 V HN 0.408 nan 8.190 nan 0.000 0.460 109 Y N 4.671 125.027 120.300 0.094 0.000 2.826 109 Y HA 0.360 4.890 4.550 -0.034 0.000 0.371 109 Y C 0.448 176.531 175.900 0.305 0.000 1.252 109 Y CA -0.008 58.199 58.100 0.178 0.000 1.813 109 Y CB -0.303 38.234 38.460 0.130 0.000 1.913 109 Y HN 0.737 nan 8.280 nan 0.000 0.447 110 H N -0.860 118.352 119.070 0.237 0.000 2.966 110 H HA 0.420 4.954 4.556 -0.036 0.000 0.347 110 H C -1.288 174.268 175.328 0.380 0.000 1.048 110 H CA -0.997 55.246 56.048 0.324 0.000 1.295 110 H CB 1.312 31.354 29.762 0.467 0.000 1.744 110 H HN 0.143 nan 8.280 nan 0.000 0.513 111 V N 6.873 126.961 119.914 0.289 0.000 2.599 111 V HA 0.165 4.264 4.120 -0.035 0.000 0.300 111 V C -0.707 175.635 176.094 0.412 0.000 1.034 111 V CA 0.414 62.861 62.300 0.244 0.000 1.115 111 V CB 0.125 31.979 31.823 0.051 0.000 0.934 111 V HN 0.888 nan 8.190 nan 0.000 0.485 112 H N 5.456 124.600 119.070 0.123 0.000 2.759 112 H HA 0.460 4.994 4.556 -0.036 0.000 0.354 112 H C -1.218 174.052 175.328 -0.096 0.000 1.074 112 H CA -1.345 54.695 56.048 -0.015 0.000 1.226 112 H CB 1.508 31.247 29.762 -0.039 0.000 1.648 112 H HN 0.629 nan 8.280 nan 0.000 0.529 113 L N 4.289 125.453 121.223 -0.097 0.000 2.264 113 L HA 0.270 4.588 4.340 -0.035 0.000 0.289 113 L C -0.253 176.496 176.870 -0.201 0.000 1.044 113 L CA -0.238 54.530 54.840 -0.119 0.000 0.807 113 L CB 0.432 42.430 42.059 -0.101 0.000 1.192 113 L HN 0.637 nan 8.230 nan 0.000 0.425 114 H N 4.329 123.329 119.070 -0.116 0.000 2.525 114 H HA 0.452 4.994 4.556 -0.024 0.000 0.339 114 H C -0.883 174.268 175.328 -0.296 0.000 1.109 114 H CA -0.573 55.394 56.048 -0.135 0.000 1.352 114 H CB 1.716 31.462 29.762 -0.027 0.000 1.461 114 H HN 0.383 nan 8.280 nan 0.000 0.533 115 V N 5.199 124.855 119.914 -0.429 0.000 2.483 115 V HA 0.220 4.319 4.120 -0.035 0.000 0.297 115 V C -0.456 175.350 176.094 -0.479 0.000 1.027 115 V CA -0.652 61.274 62.300 -0.624 0.000 0.855 115 V CB 1.529 32.561 31.823 -1.319 0.000 0.995 115 V HN 0.424 nan 8.190 nan 0.000 0.424 116 L N 4.448 125.527 121.223 -0.242 0.000 2.362 116 L HA 1.023 5.342 4.340 -0.035 0.000 0.275 116 L C 0.532 177.399 176.870 -0.006 0.000 0.998 116 L CA 0.218 54.960 54.840 -0.164 0.000 0.820 116 L CB 1.976 43.880 42.059 -0.257 0.000 1.270 116 L HN 0.824 nan 8.230 nan 0.000 0.415 117 G N -0.301 108.531 108.800 0.053 0.000 2.561 117 G HA2 0.518 4.457 3.960 -0.035 0.000 0.310 117 G HA3 0.518 4.457 3.960 -0.035 0.000 0.310 117 G C 0.137 175.097 174.900 0.100 0.000 1.292 117 G CA 0.107 45.272 45.100 0.108 0.000 0.811 117 G HN 0.932 nan 8.290 nan 0.000 0.482 118 G N -1.071 107.789 108.800 0.100 0.000 2.176 118 G HA2 0.013 3.952 3.960 -0.035 0.000 0.253 118 G HA3 0.013 3.952 3.960 -0.035 0.000 0.253 118 G C 0.330 175.265 174.900 0.057 0.000 0.979 118 G CA 1.599 46.748 45.100 0.081 0.000 0.641 118 G HN 1.605 nan 8.290 nan 0.000 0.530 119 R N -1.606 118.923 120.500 0.048 0.000 2.734 119 R HA 0.698 5.017 4.340 -0.035 0.000 0.271 119 R C -0.606 175.710 176.300 0.025 0.000 1.021 119 R CA -1.018 55.101 56.100 0.033 0.000 0.893 119 R CB 0.535 30.852 30.300 0.029 0.000 1.244 119 R HN 0.142 nan 8.270 nan 0.000 0.464 120 Q N 1.873 121.684 119.800 0.018 0.000 2.289 120 Q HA 0.171 4.490 4.340 -0.035 0.000 0.273 120 Q C -0.703 175.308 176.000 0.020 0.000 1.029 120 Q CA 0.359 56.169 55.803 0.013 0.000 0.896 120 Q CB 0.761 29.505 28.738 0.010 0.000 1.182 120 Q HN 0.505 nan 8.270 nan 0.000 0.385 121 M N 3.605 123.218 119.600 0.022 0.000 2.216 121 M HA 0.301 4.760 4.480 -0.035 0.000 0.356 121 M C 0.122 176.469 176.300 0.077 0.000 1.205 121 M CA -0.359 54.965 55.300 0.040 0.000 1.122 121 M CB 0.790 33.416 32.600 0.042 0.000 1.571 121 M HN 0.667 nan 8.290 nan 0.000 0.464 122 N N 1.244 120.002 118.700 0.098 0.000 2.476 122 N HA 0.440 5.158 4.740 -0.035 0.000 0.287 122 N C -1.708 173.977 175.510 0.291 0.000 1.262 122 N CA -0.237 52.895 53.050 0.137 0.000 0.980 122 N CB 1.550 40.081 38.487 0.073 0.000 1.163 122 N HN 0.680 nan 8.380 nan 0.000 0.592 123 W N 1.629 122.911 121.300 -0.031 0.000 3.274 123 W HA 0.355 5.005 4.660 -0.016 0.000 0.327 123 W C -2.150 174.354 176.519 -0.026 0.000 1.172 123 W CA -1.083 56.244 57.345 -0.031 0.000 1.217 123 W CB 1.474 30.916 29.460 -0.029 0.000 1.376 123 W HN 0.454 nan 8.180 nan 0.000 0.507 124 P HA 0.202 nan 4.420 nan 0.000 0.274 124 P C -2.420 174.503 177.300 -0.629 0.000 1.256 124 P CA -0.753 61.800 63.100 -0.912 0.000 0.795 124 P CB 0.603 31.943 31.700 -0.600 0.000 1.038 125 P HA 0.185 nan 4.420 nan 0.000 0.214 125 P C -0.039 177.087 177.300 -0.291 0.000 1.826 125 P CA 0.422 63.279 63.100 -0.404 0.000 0.977 125 P CB -0.156 31.295 31.700 -0.414 0.000 1.930 126 G N 0.000 108.659 108.800 -0.234 0.000 5.446 126 G HA2 0.000 3.939 3.960 -0.035 0.000 0.244 126 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 126 G CA 0.000 44.993 45.100 -0.179 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925