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 1y92_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGXXXX SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKDGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 1.756 121.965 120.200 0.014 0.000 2.174 2 E HA 0.233 4.582 4.350 -0.001 0.000 0.282 2 E C -0.253 176.360 176.600 0.022 0.000 0.992 2 E CA -0.344 56.066 56.400 0.017 0.000 0.803 2 E CB 1.019 30.728 29.700 0.015 0.000 1.090 2 E HN 0.565 nan 8.360 nan 0.000 0.396 3 S N 3.030 118.745 115.700 0.025 0.000 2.608 3 S HA 0.247 4.716 4.470 -0.001 0.000 0.261 3 S C 1.208 175.833 174.600 0.042 0.000 1.314 3 S CA -0.091 58.126 58.200 0.028 0.000 0.992 3 S CB 1.571 64.786 63.200 0.024 0.000 0.935 3 S HN 0.634 nan 8.310 nan 0.000 0.564 4 A N 1.468 124.314 122.820 0.043 0.000 1.933 4 A HA 0.165 4.484 4.320 -0.001 0.000 0.218 4 A C 2.385 180.026 177.584 0.096 0.000 1.175 4 A CA 1.718 53.794 52.037 0.064 0.000 0.628 4 A CB -1.666 17.363 19.000 0.047 0.000 0.814 4 A HN 1.314 nan 8.150 nan 0.000 0.444 5 A N -0.118 122.743 122.820 0.068 0.000 1.898 5 A HA 0.183 4.503 4.320 -0.001 0.000 0.216 5 A C 2.504 180.166 177.584 0.130 0.000 1.181 5 A CA 2.014 54.100 52.037 0.082 0.000 0.620 5 A CB -1.011 18.009 19.000 0.033 0.000 0.819 5 A HN 1.045 nan 8.150 nan 0.000 0.442 6 A N -0.274 122.597 122.820 0.085 0.000 1.933 6 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 6 A C 2.128 179.756 177.584 0.073 0.000 1.175 6 A CA 1.977 54.056 52.037 0.069 0.000 0.628 6 A CB -0.434 18.588 19.000 0.038 0.000 0.814 6 A HN 0.565 nan 8.150 nan 0.000 0.444 7 K N -1.468 118.980 120.400 0.081 0.000 2.057 7 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 7 K C 1.802 178.446 176.600 0.073 0.000 1.049 7 K CA 1.604 57.925 56.287 0.056 0.000 0.931 7 K CB -0.338 32.200 32.500 0.063 0.000 0.714 7 K HN 0.398 nan 8.250 nan 0.000 0.440 8 F N 2.303 122.279 119.950 0.044 0.000 2.134 8 F HA -0.172 4.353 4.527 -0.003 0.000 0.299 8 F C 1.820 177.665 175.800 0.076 0.000 1.097 8 F CA 1.757 59.829 58.000 0.120 0.000 1.264 8 F CB 0.011 39.081 39.000 0.118 0.000 1.001 8 F HN 0.142 nan 8.300 nan 0.000 0.479 9 E N -0.113 120.215 120.200 0.213 0.000 2.077 9 E HA -0.262 4.088 4.350 -0.001 0.000 0.193 9 E C 2.329 178.897 176.600 -0.053 0.000 0.989 9 E CA 1.222 57.681 56.400 0.098 0.000 0.800 9 E CB -0.326 29.444 29.700 0.116 0.000 0.746 9 E HN 0.414 nan 8.360 nan 0.000 0.452 10 R N 1.049 121.509 120.500 -0.066 0.000 2.075 10 R HA -0.161 4.179 4.340 -0.001 0.000 0.232 10 R C 2.121 178.297 176.300 -0.206 0.000 1.126 10 R CA 1.557 57.594 56.100 -0.106 0.000 0.963 10 R CB 0.070 30.325 30.300 -0.075 0.000 0.858 10 R HN 0.194 nan 8.270 nan 0.000 0.435 11 Q N -1.426 118.167 119.800 -0.345 0.000 2.269 11 Q HA -0.065 4.275 4.340 -0.001 0.000 0.201 11 Q C 0.972 176.467 176.000 -0.842 0.000 0.946 11 Q CA 0.832 56.270 55.803 -0.608 0.000 0.877 11 Q CB 0.412 28.659 28.738 -0.819 0.000 0.963 11 Q HN 0.593 nan 8.270 nan 0.000 0.472 12 H N -1.871 116.954 119.070 -0.407 0.000 3.170 12 H HA 0.259 4.815 4.556 0.000 0.000 0.264 12 H C 0.070 175.216 175.328 -0.304 0.000 1.113 12 H CA -0.003 55.772 56.048 -0.456 0.000 1.194 12 H CB 0.889 30.126 29.762 -0.875 0.000 1.553 12 H HN 0.095 nan 8.280 nan 0.000 0.538 13 M N 1.394 120.910 119.600 -0.139 0.000 2.180 13 M HA 0.219 4.699 4.480 -0.001 0.000 0.350 13 M C -0.480 175.805 176.300 -0.026 0.000 1.125 13 M CA -0.227 55.056 55.300 -0.027 0.000 1.031 13 M CB 1.545 34.172 32.600 0.044 0.000 1.623 13 M HN -0.007 nan 8.290 nan 0.000 0.451 14 D N 1.640 122.036 120.400 -0.007 0.000 2.978 14 D HA 0.206 4.846 4.640 -0.001 0.000 0.268 14 D C -0.931 175.372 176.300 0.004 0.000 1.252 14 D CA 0.002 53.997 54.000 -0.009 0.000 0.771 14 D CB 0.730 41.519 40.800 -0.019 0.000 1.361 14 D HN 0.386 nan 8.370 nan 0.000 0.558 15 S N 0.642 116.349 115.700 0.013 0.000 2.549 15 S HA 0.554 5.024 4.470 -0.001 0.000 0.286 15 S C 0.905 175.512 174.600 0.011 0.000 1.314 15 S CA 0.577 58.787 58.200 0.017 0.000 1.062 15 S CB 0.852 64.065 63.200 0.021 0.000 0.865 15 S HN 0.808 nan 8.310 nan 0.000 0.498 22 S N 2.298 118.017 115.700 0.031 0.000 2.447 22 S HA -0.084 4.386 4.470 -0.001 0.000 0.233 22 S C 1.783 176.429 174.600 0.078 0.000 1.006 22 S CA 1.504 59.730 58.200 0.042 0.000 0.957 22 S CB -0.635 62.561 63.200 -0.008 0.000 0.773 22 S HN 1.291 nan 8.310 nan 0.000 0.507 23 S N 1.310 117.049 115.700 0.064 0.000 2.555 23 S HA 0.068 4.538 4.470 -0.001 0.000 0.230 23 S C 1.385 176.047 174.600 0.102 0.000 0.978 23 S CA 0.809 59.056 58.200 0.079 0.000 0.934 23 S CB -0.669 62.565 63.200 0.055 0.000 0.766 23 S HN 0.573 nan 8.310 nan 0.000 0.533 24 N N 0.143 118.900 118.700 0.096 0.000 2.299 24 N HA 0.113 4.852 4.740 -0.001 0.000 0.187 24 N C 1.010 176.574 175.510 0.090 0.000 1.099 24 N CA -0.111 52.988 53.050 0.082 0.000 0.867 24 N CB -0.419 38.096 38.487 0.046 0.000 0.974 24 N HN 0.499 nan 8.380 nan 0.000 0.477 25 Y N 0.518 120.816 120.300 -0.003 0.000 2.040 25 Y HA -0.391 4.159 4.550 -0.001 0.000 0.275 25 Y C 2.182 178.059 175.900 -0.038 0.000 1.171 25 Y CA 2.030 60.109 58.100 -0.036 0.000 1.123 25 Y CB -0.713 37.721 38.460 -0.043 0.000 0.963 25 Y HN 0.147 nan 8.280 nan 0.000 0.493 26 c N 0.921 119.594 118.600 0.121 0.000 2.413 26 c HA -0.208 4.361 4.570 -0.001 0.000 0.277 26 c C 2.508 176.573 174.090 -0.040 0.000 1.265 26 c CA 1.329 57.665 56.329 0.013 0.000 1.752 26 c CB -1.470 41.136 42.510 0.160 0.000 1.998 26 c HN 0.653 nan 8.230 nan 0.000 0.489 27 N N 1.058 119.812 118.700 0.089 0.000 2.104 27 N HA -0.067 4.673 4.740 -0.001 0.000 0.190 27 N C 1.611 177.125 175.510 0.006 0.000 1.024 27 N CA 1.271 54.404 53.050 0.138 0.000 0.853 27 N CB -0.485 38.069 38.487 0.110 0.000 1.008 27 N HN 0.518 nan 8.380 nan 0.000 0.424 28 L N -0.361 120.801 121.223 -0.101 0.000 2.068 28 L HA 0.035 4.374 4.340 -0.001 0.000 0.204 28 L C 2.268 178.993 176.870 -0.242 0.000 1.076 28 L CA 0.648 55.397 54.840 -0.152 0.000 0.753 28 L CB -0.329 41.631 42.059 -0.164 0.000 0.910 28 L HN 0.099 nan 8.230 nan 0.000 0.439 29 M N -0.487 118.839 119.600 -0.458 0.000 2.117 29 M HA -0.153 4.326 4.480 -0.001 0.000 0.262 29 M C 2.403 178.574 176.300 -0.215 0.000 1.065 29 M CA 1.708 56.683 55.300 -0.541 0.000 1.114 29 M CB -0.617 31.268 32.600 -1.191 0.000 1.361 29 M HN 0.228 nan 8.290 nan 0.000 0.408 30 M N -0.992 118.531 119.600 -0.129 0.000 2.149 30 M HA -0.232 4.248 4.480 -0.001 0.000 0.261 30 M C 2.577 178.880 176.300 0.005 0.000 1.064 30 M CA 1.349 56.626 55.300 -0.039 0.000 1.102 30 M CB -1.826 30.633 32.600 -0.235 0.000 1.369 30 M HN 0.497 nan 8.290 nan 0.000 0.408 31 C N -0.299 118.996 119.300 -0.008 0.000 2.476 31 C HA -0.151 4.308 4.460 -0.001 0.000 0.278 31 C C 3.239 178.222 174.990 -0.011 0.000 1.274 31 C CA 1.164 60.189 59.018 0.012 0.000 1.713 31 C CB -1.224 26.517 27.740 0.001 0.000 2.039 31 C HN 0.730 nan 8.230 nan 0.000 0.484 32 C N 2.046 121.314 119.300 -0.053 0.000 2.413 32 C HA -0.016 4.443 4.460 -0.001 0.000 0.276 32 C C 2.588 177.564 174.990 -0.022 0.000 1.236 32 C CA 1.065 60.049 59.018 -0.057 0.000 1.735 32 C CB -1.467 26.208 27.740 -0.109 0.000 2.031 32 C HN 0.648 nan 8.230 nan 0.000 0.474 33 R N 0.765 121.264 120.500 -0.000 0.000 2.346 33 R HA 0.079 4.419 4.340 -0.001 0.000 0.225 33 R C 0.418 176.743 176.300 0.040 0.000 0.987 33 R CA 0.125 56.252 56.100 0.045 0.000 1.106 33 R CB -0.600 29.783 30.300 0.138 0.000 1.090 33 R HN 0.552 nan 8.270 nan 0.000 0.502 34 K N 0.008 120.426 120.400 0.030 0.000 3.257 34 K HA -0.195 4.124 4.320 -0.001 0.000 0.270 34 K C 0.298 176.922 176.600 0.041 0.000 0.984 34 K CA 0.791 57.100 56.287 0.037 0.000 0.739 34 K CB -1.885 30.632 32.500 0.028 0.000 1.351 34 K HN 0.352 nan 8.250 nan 0.000 0.463 35 M N -0.468 119.161 119.600 0.049 0.000 2.589 35 M HA 0.016 4.495 4.480 -0.001 0.000 0.344 35 M C 0.622 176.982 176.300 0.101 0.000 1.168 35 M CA 0.324 55.650 55.300 0.043 0.000 0.956 35 M CB 0.645 33.243 32.600 -0.004 0.000 1.370 35 M HN 0.223 nan 8.290 nan 0.000 0.518 36 T N -2.905 111.733 114.554 0.141 0.000 3.442 36 T HA 0.335 4.685 4.350 -0.001 0.000 0.295 36 T C -0.156 174.736 174.700 0.320 0.000 1.007 36 T CA -0.519 61.727 62.100 0.243 0.000 0.962 36 T CB 0.129 69.143 68.868 0.242 0.000 1.187 36 T HN 0.242 nan 8.240 nan 0.000 0.490 37 Q N 0.558 120.471 119.800 0.189 0.000 2.341 37 Q HA 0.572 4.912 4.340 -0.001 0.000 0.268 37 Q C 0.823 176.804 176.000 -0.030 0.000 1.013 37 Q CA -0.565 55.345 55.803 0.178 0.000 0.798 37 Q CB 1.729 30.532 28.738 0.107 0.000 1.253 37 Q HN 0.507 nan 8.270 nan 0.000 0.457 38 G N 3.142 111.794 108.800 -0.247 0.000 2.345 38 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.218 38 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.218 38 G C -0.014 174.326 174.900 -0.934 0.000 1.058 38 G CA 0.392 45.224 45.100 -0.448 0.000 0.632 38 G HN 0.635 nan 8.290 nan 0.000 0.508 39 K N -1.357 118.522 120.400 -0.868 0.000 2.736 39 K HA 0.567 4.887 4.320 -0.001 0.000 0.290 39 K C -0.858 175.679 176.600 -0.104 0.000 1.033 39 K CA -0.544 55.369 56.287 -0.623 0.000 0.852 39 K CB 0.263 32.589 32.500 -0.289 0.000 1.494 39 K HN 0.415 nan 8.250 nan 0.000 0.378 40 c N 1.424 120.079 118.600 0.091 0.000 2.435 40 c HA 0.366 4.936 4.570 -0.001 0.000 0.375 40 c C 0.085 174.271 174.090 0.159 0.000 1.281 40 c CA -0.452 55.997 56.329 0.200 0.000 1.963 40 c CB 0.083 42.686 42.510 0.155 0.000 2.490 40 c HN 0.747 nan 8.230 nan 0.000 0.557 41 K N 5.235 125.764 120.400 0.214 0.000 2.349 41 K HA 0.130 4.450 4.320 -0.001 0.000 0.288 41 K C -1.092 175.652 176.600 0.239 0.000 1.058 41 K CA -1.059 55.312 56.287 0.140 0.000 0.953 41 K CB 0.959 33.493 32.500 0.056 0.000 0.997 41 K HN 0.454 nan 8.250 nan 0.000 0.477 42 P HA -0.157 nan 4.420 nan 0.000 0.216 42 P C -0.108 177.303 177.300 0.186 0.000 1.153 42 P CA 0.981 64.173 63.100 0.154 0.000 0.858 42 P CB 0.232 31.978 31.700 0.077 0.000 0.789 43 V N -0.974 118.999 119.914 0.098 0.000 3.012 43 V HA 0.544 4.663 4.120 -0.001 0.000 0.307 43 V C -0.756 175.289 176.094 -0.083 0.000 1.166 43 V CA -0.675 61.647 62.300 0.036 0.000 0.974 43 V CB 1.910 33.748 31.823 0.025 0.000 1.040 43 V HN 0.079 nan 8.190 nan 0.000 0.428 44 N N 0.320 118.910 118.700 -0.183 0.000 2.598 44 N HA 0.659 5.398 4.740 -0.001 0.000 0.263 44 N C -1.434 173.786 175.510 -0.484 0.000 1.254 44 N CA -0.258 52.566 53.050 -0.377 0.000 0.863 44 N CB 2.561 40.759 38.487 -0.481 0.000 1.586 44 N HN 0.716 nan 8.380 nan 0.000 0.491 45 T N 1.748 115.851 114.554 -0.750 0.000 2.841 45 T HA 0.562 4.912 4.350 -0.001 0.000 0.283 45 T C -1.254 172.908 174.700 -0.896 0.000 1.000 45 T CA -0.215 61.419 62.100 -0.777 0.000 0.977 45 T CB 0.384 68.588 68.868 -1.107 0.000 0.979 45 T HN 0.258 nan 8.240 nan 0.000 0.446 46 F N 1.637 121.363 119.950 -0.374 0.000 2.458 46 F HA 0.575 5.103 4.527 0.000 0.000 0.336 46 F C -0.029 175.483 175.800 -0.481 0.000 1.114 46 F CA -0.996 56.803 58.000 -0.334 0.000 0.987 46 F CB 1.562 40.471 39.000 -0.153 0.000 1.130 46 F HN 0.193 nan 8.300 nan 0.000 0.458 47 V N 3.841 123.646 119.914 -0.182 0.000 2.427 47 V HA 0.210 4.329 4.120 -0.001 0.000 0.286 47 V C 0.305 176.263 176.094 -0.226 0.000 1.034 47 V CA -0.647 61.542 62.300 -0.184 0.000 0.893 47 V CB 1.126 32.959 31.823 0.016 0.000 0.982 47 V HN 0.713 nan 8.190 nan 0.000 0.452 48 H N 1.801 120.904 119.070 0.056 0.000 2.520 48 H HA 0.321 4.877 4.556 -0.000 0.000 0.284 48 H C 0.423 175.763 175.328 0.020 0.000 1.037 48 H CA -0.207 55.857 56.048 0.026 0.000 1.168 48 H CB 0.480 30.232 29.762 -0.016 0.000 1.497 48 H HN 0.590 nan 8.280 nan 0.000 0.547 49 E N 1.200 121.459 120.200 0.098 0.000 2.312 49 E HA 0.149 4.498 4.350 -0.001 0.000 0.259 49 E C 0.564 177.200 176.600 0.060 0.000 1.122 49 E CA -0.413 56.028 56.400 0.068 0.000 0.922 49 E CB 1.222 30.950 29.700 0.048 0.000 1.109 49 E HN 0.222 nan 8.360 nan 0.000 0.442 50 S N 0.290 116.017 115.700 0.044 0.000 2.579 50 S HA -0.014 4.456 4.470 -0.001 0.000 0.275 50 S C 1.164 175.785 174.600 0.035 0.000 1.345 50 S CA -0.592 57.630 58.200 0.037 0.000 1.031 50 S CB 0.564 63.779 63.200 0.026 0.000 0.892 50 S HN 0.482 nan 8.310 nan 0.000 0.529 51 L N 2.393 123.637 121.223 0.034 0.000 2.127 51 L HA -0.008 4.331 4.340 -0.001 0.000 0.211 51 L C 2.566 179.448 176.870 0.021 0.000 1.089 51 L CA 2.291 57.149 54.840 0.031 0.000 0.757 51 L CB -1.531 40.545 42.059 0.028 0.000 0.899 51 L HN 0.964 nan 8.230 nan 0.000 0.434 52 A N -1.006 121.824 122.820 0.016 0.000 1.933 52 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 52 A C 1.995 179.583 177.584 0.008 0.000 1.175 52 A CA 1.888 53.930 52.037 0.009 0.000 0.628 52 A CB -0.691 18.314 19.000 0.008 0.000 0.814 52 A HN 0.515 nan 8.150 nan 0.000 0.444 53 D N -0.430 119.978 120.400 0.014 0.000 2.149 53 D HA -0.062 4.578 4.640 -0.001 0.000 0.201 53 D C 2.062 178.371 176.300 0.015 0.000 0.972 53 D CA 1.256 55.264 54.000 0.014 0.000 0.835 53 D CB -0.246 40.565 40.800 0.019 0.000 0.966 53 D HN 0.243 nan 8.370 nan 0.000 0.476 54 V N 1.165 121.092 119.914 0.021 0.000 2.379 54 V HA -0.184 3.936 4.120 -0.001 0.000 0.245 54 V C 2.287 178.384 176.094 0.005 0.000 1.044 54 V CA 1.347 63.661 62.300 0.024 0.000 1.036 54 V CB -0.312 31.536 31.823 0.042 0.000 0.664 54 V HN 0.144 nan 8.190 nan 0.000 0.453 55 K N 0.523 120.923 120.400 -0.001 0.000 2.147 55 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 55 K C 2.225 178.799 176.600 -0.042 0.000 1.049 55 K CA 1.366 57.640 56.287 -0.021 0.000 0.936 55 K CB -0.375 32.115 32.500 -0.016 0.000 0.722 55 K HN 0.475 nan 8.250 nan 0.000 0.446 56 A N 1.073 123.877 122.820 -0.028 0.000 2.070 56 A HA -0.092 4.228 4.320 -0.001 0.000 0.220 56 A C 2.235 179.792 177.584 -0.044 0.000 1.159 56 A CA 1.045 53.062 52.037 -0.034 0.000 0.656 56 A CB -0.465 18.527 19.000 -0.013 0.000 0.800 56 A HN 0.068 nan 8.150 nan 0.000 0.453 57 V N -0.964 118.931 119.914 -0.030 0.000 2.594 57 V HA -0.305 3.814 4.120 -0.001 0.000 0.253 57 V C 2.321 178.362 176.094 -0.088 0.000 1.069 57 V CA 1.769 64.061 62.300 -0.013 0.000 1.082 57 V CB -1.184 30.647 31.823 0.014 0.000 0.680 57 V HN 0.701 nan 8.190 nan 0.000 0.469 58 c N 0.897 119.377 118.600 -0.200 0.000 2.443 58 c HA -0.029 4.541 4.570 -0.001 0.000 0.290 58 c C 2.189 175.856 174.090 -0.704 0.000 1.476 58 c CA 1.155 57.177 56.329 -0.512 0.000 1.772 58 c CB -1.612 40.692 42.510 -0.343 0.000 1.714 58 c HN 0.734 nan 8.230 nan 0.000 0.562 59 S N -1.751 113.760 115.700 -0.316 0.000 2.843 59 S HA 0.296 4.765 4.470 -0.001 0.000 0.249 59 S C 0.011 174.600 174.600 -0.018 0.000 1.047 59 S CA -0.500 57.592 58.200 -0.181 0.000 1.042 59 S CB 0.023 63.158 63.200 -0.108 0.000 0.936 59 S HN 0.680 nan 8.310 nan 0.000 0.531 60 Q N 1.367 121.205 119.800 0.062 0.000 3.079 60 Q HA 0.415 4.755 4.340 -0.001 0.000 0.199 60 Q C -0.458 175.671 176.000 0.215 0.000 1.156 60 Q CA -0.973 54.904 55.803 0.123 0.000 0.442 60 Q CB 0.358 29.150 28.738 0.089 0.000 5.300 60 Q HN 0.314 nan 8.270 nan 0.000 0.308 61 K N 2.208 122.696 120.400 0.146 0.000 2.378 61 K HA 0.031 4.351 4.320 -0.001 0.000 0.288 61 K C -0.698 175.904 176.600 0.004 0.000 1.057 61 K CA 0.149 56.479 56.287 0.071 0.000 0.971 61 K CB 0.395 32.901 32.500 0.009 0.000 0.975 61 K HN 0.201 nan 8.250 nan 0.000 0.475 62 K N 4.314 124.640 120.400 -0.122 0.000 2.297 62 K HA 0.145 4.465 4.320 -0.001 0.000 0.286 62 K C -0.533 175.875 176.600 -0.319 0.000 1.053 62 K CA -0.633 55.364 56.287 -0.483 0.000 0.940 62 K CB 0.641 32.886 32.500 -0.425 0.000 1.019 62 K HN 0.461 nan 8.250 nan 0.000 0.475 63 V N 0.005 119.708 119.914 -0.351 0.000 3.167 63 V HA 0.519 4.638 4.120 -0.001 0.000 0.310 63 V C -0.484 175.499 176.094 -0.184 0.000 1.207 63 V CA -1.046 61.132 62.300 -0.204 0.000 1.059 63 V CB 1.716 33.455 31.823 -0.140 0.000 1.079 63 V HN 0.677 nan 8.190 nan 0.000 0.446 64 T N 1.083 115.565 114.554 -0.119 0.000 2.845 64 T HA 0.419 4.769 4.350 -0.001 0.000 0.288 64 T C 0.134 174.792 174.700 -0.069 0.000 0.980 64 T CA -0.091 61.955 62.100 -0.090 0.000 1.071 64 T CB 0.636 69.464 68.868 -0.066 0.000 0.941 64 T HN 0.969 nan 8.240 nan 0.000 0.487 65 c N 2.967 121.535 118.600 -0.054 0.000 2.649 65 c HA 0.137 4.707 4.570 -0.001 0.000 0.377 65 c C 2.223 176.303 174.090 -0.017 0.000 1.321 65 c CA -0.678 55.635 56.329 -0.026 0.000 2.368 65 c CB -0.049 42.451 42.510 -0.016 0.000 2.597 65 c HN 0.936 nan 8.230 nan 0.000 0.678 66 K N 1.109 121.512 120.400 0.005 0.000 2.147 66 K HA -0.146 4.173 4.320 -0.001 0.000 0.205 66 K C 1.113 177.713 176.600 0.001 0.000 1.049 66 K CA 1.835 58.127 56.287 0.009 0.000 0.936 66 K CB -0.186 32.334 32.500 0.033 0.000 0.722 66 K HN 0.801 nan 8.250 nan 0.000 0.446 67 D N -0.735 119.662 120.400 -0.005 0.000 2.328 67 D HA 0.031 4.671 4.640 -0.001 0.000 0.226 67 D C 1.099 177.384 176.300 -0.026 0.000 1.066 67 D CA 0.702 54.691 54.000 -0.018 0.000 0.861 67 D CB 0.308 41.086 40.800 -0.036 0.000 0.912 67 D HN 0.300 nan 8.370 nan 0.000 0.521 68 G N -0.307 108.477 108.800 -0.026 0.000 2.217 68 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.246 68 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.246 68 G C 0.265 175.144 174.900 -0.035 0.000 0.990 68 G CA 0.078 45.161 45.100 -0.029 0.000 0.627 68 G HN 0.471 nan 8.290 nan 0.000 0.522 69 Q N 0.216 119.992 119.800 -0.040 0.000 2.492 69 Q HA 0.447 4.787 4.340 -0.001 0.000 0.238 69 Q C 1.482 177.455 176.000 -0.045 0.000 1.045 69 Q CA 0.879 56.657 55.803 -0.041 0.000 0.934 69 Q CB 0.525 29.234 28.738 -0.048 0.000 1.276 69 Q HN 0.513 nan 8.270 nan 0.000 0.521 70 T N -2.814 111.714 114.554 -0.044 0.000 3.129 70 T HA 0.035 4.385 4.350 -0.001 0.000 0.267 70 T C 0.439 175.093 174.700 -0.077 0.000 1.018 70 T CA -0.397 61.665 62.100 -0.064 0.000 0.903 70 T CB -0.071 68.763 68.868 -0.056 0.000 1.067 70 T HN 0.598 nan 8.240 nan 0.000 0.549 71 N N 0.888 119.569 118.700 -0.032 0.000 2.455 71 N HA 0.157 4.897 4.740 -0.001 0.000 0.258 71 N C -0.599 174.944 175.510 0.056 0.000 1.158 71 N CA -0.451 52.618 53.050 0.031 0.000 0.893 71 N CB -0.786 37.748 38.487 0.079 0.000 1.173 71 N HN 0.272 nan 8.380 nan 0.000 0.503 72 c N 0.756 119.294 118.600 -0.103 0.000 2.376 72 c HA 0.574 5.144 4.570 -0.001 0.000 0.335 72 c C -0.649 173.257 174.090 -0.307 0.000 1.229 72 c CA -0.435 55.852 56.329 -0.070 0.000 1.867 72 c CB -0.305 42.166 42.510 -0.064 0.000 2.319 72 c HN 0.428 nan 8.230 nan 0.000 0.515 73 Y N 1.030 121.305 120.300 -0.042 0.000 2.512 73 Y HA 0.539 5.088 4.550 -0.001 0.000 0.348 73 Y C 0.007 175.873 175.900 -0.057 0.000 0.990 73 Y CA -0.536 57.539 58.100 -0.041 0.000 1.033 73 Y CB 1.236 39.678 38.460 -0.029 0.000 1.259 73 Y HN 0.614 nan 8.280 nan 0.000 0.461 74 Q N 1.765 121.611 119.800 0.077 0.000 2.337 74 Q HA 0.538 4.878 4.340 -0.001 0.000 0.266 74 Q C -0.848 175.199 176.000 0.078 0.000 1.023 74 Q CA -0.953 54.870 55.803 0.033 0.000 0.829 74 Q CB 1.519 30.242 28.738 -0.025 0.000 1.306 74 Q HN 0.810 nan 8.270 nan 0.000 0.449 75 S N 2.426 118.186 115.700 0.099 0.000 2.549 75 S HA 0.050 4.520 4.470 -0.001 0.000 0.283 75 S C 0.556 175.288 174.600 0.220 0.000 1.320 75 S CA -0.239 58.041 58.200 0.132 0.000 1.058 75 S CB 0.984 64.248 63.200 0.107 0.000 0.882 75 S HN 0.786 nan 8.310 nan 0.000 0.498 76 K N 2.074 122.565 120.400 0.152 0.000 2.211 76 K HA 0.014 4.334 4.320 -0.001 0.000 0.203 76 K C 0.745 177.505 176.600 0.267 0.000 1.050 76 K CA 0.992 57.373 56.287 0.155 0.000 0.945 76 K CB -0.620 31.932 32.500 0.087 0.000 0.732 76 K HN 0.707 nan 8.250 nan 0.000 0.451 77 S N -0.662 115.139 115.700 0.169 0.000 2.671 77 S HA 0.503 4.973 4.470 -0.001 0.000 0.299 77 S C -0.162 174.257 174.600 -0.302 0.000 1.116 77 S CA -0.656 57.548 58.200 0.006 0.000 0.912 77 S CB 1.220 64.419 63.200 -0.003 0.000 1.130 77 S HN 0.329 nan 8.310 nan 0.000 0.501 78 T N -0.562 113.708 114.554 -0.474 0.000 2.813 78 T HA 0.592 4.942 4.350 -0.001 0.000 0.297 78 T C -0.057 174.543 174.700 -0.166 0.000 1.036 78 T CA -0.506 61.333 62.100 -0.436 0.000 1.044 78 T CB -0.123 68.556 68.868 -0.314 0.000 0.993 78 T HN 0.679 nan 8.240 nan 0.000 0.535 79 M N 0.591 120.134 119.600 -0.096 0.000 2.550 79 M HA 0.430 4.910 4.480 -0.001 0.000 0.292 79 M C -0.551 175.752 176.300 0.005 0.000 1.221 79 M CA -0.964 54.322 55.300 -0.022 0.000 0.873 79 M CB 2.769 35.375 32.600 0.010 0.000 1.727 79 M HN 0.519 nan 8.290 nan 0.000 0.459 80 R N 2.251 122.772 120.500 0.035 0.000 2.267 80 R HA 0.583 4.923 4.340 -0.001 0.000 0.319 80 R C -0.600 175.747 176.300 0.079 0.000 1.067 80 R CA 0.071 56.214 56.100 0.073 0.000 0.936 80 R CB 0.057 30.419 30.300 0.104 0.000 1.006 80 R HN 0.585 nan 8.270 nan 0.000 0.452 81 I N -2.336 118.267 120.570 0.055 0.000 3.042 81 I HA 0.630 4.799 4.170 -0.001 0.000 0.310 81 I C -0.796 175.330 176.117 0.015 0.000 1.117 81 I CA -0.852 60.421 61.300 -0.046 0.000 1.003 81 I CB 2.907 40.894 38.000 -0.020 0.000 1.228 81 I HN 0.253 nan 8.210 nan 0.000 0.443 82 T N 1.854 116.393 114.554 -0.025 0.000 2.812 82 T HA 0.311 4.660 4.350 -0.001 0.000 0.282 82 T C -1.128 173.610 174.700 0.064 0.000 0.990 82 T CA -0.137 62.014 62.100 0.084 0.000 0.960 82 T CB 1.275 70.250 68.868 0.179 0.000 0.948 82 T HN 0.732 nan 8.240 nan 0.000 0.438 83 D N 1.502 121.934 120.400 0.054 0.000 2.232 83 D HA 0.461 5.101 4.640 -0.001 0.000 0.242 83 D C -0.803 175.541 176.300 0.073 0.000 1.093 83 D CA -0.329 53.686 54.000 0.024 0.000 0.845 83 D CB 0.566 41.383 40.800 0.028 0.000 1.124 83 D HN 0.470 nan 8.370 nan 0.000 0.467 84 c N 4.526 123.148 118.600 0.037 0.000 2.319 84 c HA 0.619 5.189 4.570 -0.001 0.000 0.323 84 c C -0.349 173.813 174.090 0.121 0.000 1.277 84 c CA -0.818 55.553 56.329 0.071 0.000 1.517 84 c CB 0.112 42.586 42.510 -0.060 0.000 2.206 84 c HN 0.597 nan 8.230 nan 0.000 0.486 85 R N 1.831 122.482 120.500 0.251 0.000 2.628 85 R HA 0.405 4.745 4.340 -0.001 0.000 0.288 85 R C -0.680 175.794 176.300 0.290 0.000 0.980 85 R CA -0.602 55.650 56.100 0.253 0.000 0.891 85 R CB 1.800 32.177 30.300 0.128 0.000 1.188 85 R HN 0.699 nan 8.270 nan 0.000 0.450 86 E N 2.152 122.463 120.200 0.185 0.000 2.452 86 E HA -0.043 4.307 4.350 -0.001 0.000 0.261 86 E C 0.233 176.799 176.600 -0.057 0.000 0.987 86 E CA 0.543 56.872 56.400 -0.118 0.000 0.926 86 E CB 0.738 30.371 29.700 -0.112 0.000 0.934 86 E HN 0.522 nan 8.360 nan 0.000 0.452 87 T N -0.024 114.467 114.554 -0.105 0.000 2.754 87 T HA 0.183 4.533 4.350 -0.001 0.000 0.286 87 T C 1.370 176.045 174.700 -0.041 0.000 0.997 87 T CA -0.408 61.666 62.100 -0.044 0.000 0.982 87 T CB 1.178 70.020 68.868 -0.042 0.000 1.027 87 T HN 0.497 nan 8.240 nan 0.000 0.529 88 G N -0.128 108.660 108.800 -0.020 0.000 2.535 88 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.218 88 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.218 88 G C 1.059 175.945 174.900 -0.022 0.000 1.122 88 G CA 0.560 45.651 45.100 -0.016 0.000 0.769 88 G HN 0.988 nan 8.290 nan 0.000 0.549 89 S N -0.886 114.794 115.700 -0.033 0.000 2.741 89 S HA 0.474 4.944 4.470 -0.001 0.000 0.247 89 S C 0.322 174.890 174.600 -0.052 0.000 1.050 89 S CA -0.233 57.947 58.200 -0.034 0.000 1.025 89 S CB 0.626 63.811 63.200 -0.026 0.000 0.897 89 S HN 0.122 nan 8.310 nan 0.000 0.508 90 S N 1.887 117.541 115.700 -0.076 0.000 2.584 90 S HA 0.607 5.077 4.470 -0.001 0.000 0.273 90 S C -0.593 173.971 174.600 -0.060 0.000 1.311 90 S CA -0.226 57.909 58.200 -0.108 0.000 1.034 90 S CB 0.467 63.547 63.200 -0.201 0.000 0.939 90 S HN 0.366 nan 8.310 nan 0.000 0.513 91 K N 3.347 123.720 120.400 -0.044 0.000 2.636 91 K HA 0.067 4.387 4.320 -0.001 0.000 0.286 91 K C -1.680 174.936 176.600 0.027 0.000 1.100 91 K CA -0.464 55.826 56.287 0.005 0.000 0.991 91 K CB 0.653 33.151 32.500 -0.004 0.000 1.323 91 K HN 0.811 nan 8.250 nan 0.000 0.478 92 Y N 5.720 126.002 120.300 -0.029 0.000 2.903 92 Y HA -0.035 4.514 4.550 -0.000 0.000 0.338 92 Y C -0.988 174.907 175.900 -0.009 0.000 1.265 92 Y CA -0.127 57.965 58.100 -0.013 0.000 1.532 92 Y CB 0.783 39.242 38.460 -0.001 0.000 1.293 92 Y HN 0.449 nan 8.280 nan 0.000 0.609 93 P HA -0.010 nan 4.420 nan 0.000 0.249 93 P C -0.821 176.218 177.300 -0.434 0.000 1.229 93 P CA 0.620 63.003 63.100 -1.195 0.000 0.788 93 P CB 0.101 31.203 31.700 -0.997 0.000 1.072 94 N N 0.307 118.868 118.700 -0.232 0.000 3.124 94 N HA 0.101 4.841 4.740 -0.001 0.000 0.284 94 N C -0.236 175.218 175.510 -0.094 0.000 1.209 94 N CA -0.110 52.863 53.050 -0.127 0.000 1.149 94 N CB -0.601 37.830 38.487 -0.093 0.000 1.434 94 N HN 0.138 nan 8.380 nan 0.000 0.529 95 c N 1.192 119.748 118.600 -0.073 0.000 2.601 95 c HA 0.718 5.288 4.570 -0.001 0.000 0.409 95 c C 0.910 174.892 174.090 -0.182 0.000 1.293 95 c CA -0.804 55.455 56.329 -0.117 0.000 2.101 95 c CB -0.656 41.870 42.510 0.027 0.000 2.639 95 c HN 0.616 nan 8.230 nan 0.000 0.592 96 A N 2.523 125.103 122.820 -0.400 0.000 2.427 96 A HA 0.799 5.119 4.320 -0.001 0.000 0.298 96 A C -1.516 175.779 177.584 -0.482 0.000 1.036 96 A CA -0.394 51.480 52.037 -0.272 0.000 0.701 96 A CB 0.733 19.653 19.000 -0.134 0.000 1.250 96 A HN 0.784 nan 8.150 nan 0.000 0.412 97 Y N 0.481 120.804 120.300 0.038 0.000 2.570 97 Y HA 0.622 5.171 4.550 -0.001 0.000 0.345 97 Y C 0.260 176.192 175.900 0.053 0.000 1.014 97 Y CA -0.759 57.370 58.100 0.049 0.000 1.063 97 Y CB 2.151 40.650 38.460 0.066 0.000 1.272 97 Y HN 0.675 nan 8.280 nan 0.000 0.477 98 K N 0.994 121.529 120.400 0.225 0.000 2.213 98 K HA 0.448 4.767 4.320 -0.001 0.000 0.270 98 K C -1.086 175.614 176.600 0.165 0.000 1.002 98 K CA -0.342 56.033 56.287 0.147 0.000 0.868 98 K CB 0.830 33.390 32.500 0.101 0.000 1.093 98 K HN 0.710 nan 8.250 nan 0.000 0.454 99 T N 2.978 117.619 114.554 0.145 0.000 2.771 99 T HA 0.244 4.594 4.350 -0.001 0.000 0.291 99 T C -0.765 173.990 174.700 0.091 0.000 0.954 99 T CA -0.216 61.972 62.100 0.146 0.000 1.045 99 T CB 1.241 70.206 68.868 0.162 0.000 0.917 99 T HN 0.520 nan 8.240 nan 0.000 0.484 100 T N 4.428 119.030 114.554 0.081 0.000 2.949 100 T HA 0.310 4.660 4.350 -0.001 0.000 0.300 100 T C -0.516 174.206 174.700 0.037 0.000 0.988 100 T CA -0.742 61.389 62.100 0.050 0.000 0.993 100 T CB 1.263 70.162 68.868 0.050 0.000 0.984 100 T HN 0.488 nan 8.240 nan 0.000 0.442 101 Q N 2.315 122.124 119.800 0.015 0.000 2.278 101 Q HA 0.720 5.060 4.340 -0.001 0.000 0.257 101 Q C -0.076 175.934 176.000 0.016 0.000 0.928 101 Q CA -0.777 55.032 55.803 0.010 0.000 0.932 101 Q CB 1.719 30.439 28.738 -0.031 0.000 1.221 101 Q HN 0.619 nan 8.270 nan 0.000 0.434 102 V N -1.118 118.812 119.914 0.027 0.000 3.165 102 V HA 0.585 4.705 4.120 -0.001 0.000 0.309 102 V C -1.146 174.962 176.094 0.023 0.000 1.267 102 V CA -1.159 61.155 62.300 0.023 0.000 1.067 102 V CB 2.430 34.270 31.823 0.027 0.000 1.082 102 V HN 0.705 nan 8.190 nan 0.000 0.451 103 E N 0.895 121.102 120.200 0.012 0.000 2.185 103 E HA 0.674 5.023 4.350 -0.001 0.000 0.261 103 E C -1.257 175.333 176.600 -0.016 0.000 0.879 103 E CA -0.722 55.675 56.400 -0.005 0.000 0.756 103 E CB 2.055 31.744 29.700 -0.018 0.000 1.152 103 E HN 0.645 nan 8.360 nan 0.000 0.416 104 K N 1.371 121.758 120.400 -0.022 0.000 2.522 104 K HA 0.391 4.711 4.320 -0.001 0.000 0.275 104 K C -0.773 175.792 176.600 -0.059 0.000 1.006 104 K CA -1.019 55.258 56.287 -0.016 0.000 0.890 104 K CB 1.700 34.236 32.500 0.061 0.000 1.475 104 K HN 0.446 nan 8.250 nan 0.000 0.441 105 H N 1.320 120.408 119.070 0.030 0.000 2.629 105 H HA 0.272 4.827 4.556 -0.001 0.000 0.357 105 H C 0.089 175.422 175.328 0.009 0.000 1.121 105 H CA 0.137 56.194 56.048 0.016 0.000 1.406 105 H CB 0.828 30.592 29.762 0.003 0.000 1.456 105 H HN 0.476 nan 8.280 nan 0.000 0.579 106 I N -0.009 120.615 120.570 0.090 0.000 2.693 106 I HA 0.534 4.704 4.170 -0.001 0.000 0.303 106 I C -0.626 175.410 176.117 -0.134 0.000 1.025 106 I CA -0.991 60.281 61.300 -0.047 0.000 1.086 106 I CB 2.010 39.985 38.000 -0.042 0.000 1.268 106 I HN 0.305 nan 8.210 nan 0.000 0.440 107 I N 5.453 125.828 120.570 -0.325 0.000 2.447 107 I HA 0.531 4.700 4.170 -0.001 0.000 0.287 107 I C -0.465 175.415 176.117 -0.395 0.000 1.023 107 I CA -0.916 60.236 61.300 -0.248 0.000 1.083 107 I CB 2.013 39.912 38.000 -0.168 0.000 1.245 107 I HN 0.574 nan 8.210 nan 0.000 0.434 108 V N 2.599 122.393 119.914 -0.200 0.000 3.001 108 V HA 0.944 5.064 4.120 -0.001 0.000 0.314 108 V C -0.229 175.887 176.094 0.037 0.000 1.099 108 V CA -0.754 61.456 62.300 -0.150 0.000 0.989 108 V CB 1.782 33.539 31.823 -0.110 0.000 1.040 108 V HN 0.741 nan 8.190 nan 0.000 0.434 109 A N 1.298 124.177 122.820 0.099 0.000 2.306 109 A HA 0.787 5.106 4.320 -0.001 0.000 0.314 109 A C -0.179 177.483 177.584 0.130 0.000 1.164 109 A CA -0.354 51.772 52.037 0.148 0.000 0.822 109 A CB 0.664 19.762 19.000 0.164 0.000 1.130 109 A HN 1.168 nan 8.150 nan 0.000 0.496 110 c N 1.176 119.864 118.600 0.147 0.000 2.456 110 c HA 0.975 5.544 4.570 -0.001 0.000 0.325 110 c C 0.830 174.957 174.090 0.061 0.000 1.217 110 c CA 0.165 56.534 56.329 0.067 0.000 1.687 110 c CB 1.004 43.496 42.510 -0.030 0.000 2.270 110 c HN 1.253 nan 8.230 nan 0.000 0.499 111 G N 0.377 109.195 108.800 0.030 0.000 2.606 111 G HA2 0.794 4.754 3.960 -0.001 0.000 0.300 111 G HA3 0.794 4.754 3.960 -0.001 0.000 0.300 111 G C -0.435 174.472 174.900 0.011 0.000 1.360 111 G CA 0.497 45.612 45.100 0.025 0.000 0.783 111 G HN 1.826 nan 8.290 nan 0.000 0.484 112 G N -0.778 108.028 108.800 0.010 0.000 2.782 112 G HA2 0.295 4.255 3.960 -0.001 0.000 0.228 112 G HA3 0.295 4.255 3.960 -0.001 0.000 0.228 112 G C -0.656 174.244 174.900 -0.001 0.000 1.372 112 G CA 0.267 45.370 45.100 0.005 0.000 0.862 112 G HN 1.156 nan 8.290 nan 0.000 0.547 113 K N 0.965 121.364 120.400 -0.002 0.000 2.637 113 K HA 0.603 4.923 4.320 -0.001 0.000 0.248 113 K C -2.072 174.524 176.600 -0.006 0.000 0.971 113 K CA -1.027 55.257 56.287 -0.005 0.000 0.858 113 K CB 1.166 33.665 32.500 -0.003 0.000 1.170 113 K HN 0.661 nan 8.250 nan 0.000 0.443 114 P HA 0.078 nan 4.420 nan 0.000 0.269 114 P C -0.782 176.504 177.300 -0.022 0.000 1.217 114 P CA -0.563 62.527 63.100 -0.018 0.000 0.783 114 P CB 0.756 32.445 31.700 -0.019 0.000 0.898 115 S N 0.525 116.203 115.700 -0.037 0.000 2.455 115 S HA 0.420 4.890 4.470 -0.001 0.000 0.278 115 S C -0.153 174.411 174.600 -0.060 0.000 1.216 115 S CA -0.601 57.569 58.200 -0.049 0.000 1.055 115 S CB -0.788 62.365 63.200 -0.078 0.000 0.939 115 S HN 0.343 nan 8.310 nan 0.000 0.494 116 V N 3.288 123.181 119.914 -0.036 0.000 3.102 116 V HA 0.758 4.877 4.120 -0.001 0.000 0.312 116 V C -3.007 173.082 176.094 -0.009 0.000 1.135 116 V CA -3.041 59.242 62.300 -0.028 0.000 1.022 116 V CB 1.126 32.943 31.823 -0.010 0.000 1.056 116 V HN 0.509 nan 8.190 nan 0.000 0.436 117 P HA 0.243 nan 4.420 nan 0.000 0.267 117 P C 0.461 177.790 177.300 0.047 0.000 1.205 117 P CA 0.397 63.512 63.100 0.026 0.000 0.765 117 P CB 0.910 32.627 31.700 0.028 0.000 0.828 118 V N 0.094 120.053 119.914 0.075 0.000 3.451 118 V HA 0.396 4.515 4.120 -0.001 0.000 0.288 118 V C -0.047 176.143 176.094 0.161 0.000 1.502 118 V CA 0.251 62.606 62.300 0.091 0.000 1.026 118 V CB -0.649 31.218 31.823 0.073 0.000 0.840 118 V HN 0.541 nan 8.190 nan 0.000 0.437 119 H N -0.248 118.846 119.070 0.040 0.000 3.086 119 H HA 0.559 5.115 4.556 -0.001 0.000 0.353 119 H C -2.048 173.320 175.328 0.066 0.000 1.134 119 H CA -0.773 55.307 56.048 0.054 0.000 1.248 119 H CB 1.923 31.704 29.762 0.031 0.000 1.878 119 H HN 0.137 nan 8.280 nan 0.000 0.527 120 F N 4.627 124.185 119.950 -0.652 0.000 2.371 120 F HA 0.227 4.754 4.527 -0.000 0.000 0.363 120 F C 0.552 175.998 175.800 -0.590 0.000 1.122 120 F CA -0.267 57.468 58.000 -0.442 0.000 1.129 120 F CB 0.851 39.664 39.000 -0.312 0.000 1.173 120 F HN 0.777 nan 8.300 nan 0.000 0.489 121 D N 3.632 123.740 120.400 -0.487 0.000 2.149 121 D HA 0.352 4.991 4.640 -0.001 0.000 0.206 121 D C 0.026 176.270 176.300 -0.094 0.000 0.967 121 D CA 1.384 55.297 54.000 -0.145 0.000 0.848 121 D CB 0.414 41.198 40.800 -0.026 0.000 0.998 121 D HN 0.619 nan 8.370 nan 0.000 0.474 122 A N -1.383 121.260 122.820 -0.295 0.000 2.456 122 A HA 0.555 4.875 4.320 -0.001 0.000 0.294 122 A C -1.413 176.120 177.584 -0.084 0.000 1.057 122 A CA -0.200 51.817 52.037 -0.034 0.000 0.623 122 A CB 0.426 19.430 19.000 0.006 0.000 1.338 122 A HN 0.225 nan 8.150 nan 0.000 0.464 123 S N -0.890 114.871 115.700 0.101 0.000 2.570 123 S HA 0.889 5.359 4.470 -0.001 0.000 0.286 123 S C -0.731 173.921 174.600 0.087 0.000 1.099 123 S CA -0.114 58.154 58.200 0.114 0.000 0.913 123 S CB 1.343 64.669 63.200 0.210 0.000 1.085 123 S HN 2.349 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.976 119.914 0.103 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 124 V CA 0.000 62.355 62.300 0.092 0.000 1.235 124 V CB 0.000 31.849 31.823 0.044 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556