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 2xlw_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE SALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYQK 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 0.000 175.775 175.800 -0.041 0.000 0.967 2 F CA 0.000 57.963 58.000 -0.061 0.000 1.383 2 F CB 0.000 38.954 39.000 -0.077 0.000 1.145 3 A N 2.403 125.304 122.820 0.134 0.000 1.930 3 A HA 0.092 4.413 4.320 0.001 0.000 0.217 3 A C 0.733 178.352 177.584 0.058 0.000 1.175 3 A CA 1.349 53.425 52.037 0.065 0.000 0.627 3 A CB 0.009 19.036 19.000 0.044 0.000 0.815 3 A HN 0.573 nan 8.150 nan 0.000 0.443 4 K N -1.983 118.457 120.400 0.067 0.000 2.482 4 K HA 0.371 4.692 4.320 0.001 0.000 0.257 4 K C -2.371 174.234 176.600 0.007 0.000 0.969 4 K CA -2.044 54.258 56.287 0.025 0.000 0.842 4 K CB 1.999 34.502 32.500 0.005 0.000 1.359 4 K HN -0.232 nan 8.250 nan 0.000 0.441 5 P HA -0.182 nan 4.420 nan 0.000 0.216 5 P C 0.414 177.645 177.300 -0.115 0.000 1.150 5 P CA 1.476 64.529 63.100 -0.079 0.000 0.843 5 P CB 0.330 31.973 31.700 -0.095 0.000 0.787 6 E N -0.229 119.922 120.200 -0.082 0.000 2.160 6 E HA -0.165 4.186 4.350 0.001 0.000 0.195 6 E C 1.740 178.276 176.600 -0.106 0.000 0.991 6 E CA 1.146 57.496 56.400 -0.083 0.000 0.810 6 E CB -0.708 28.963 29.700 -0.048 0.000 0.742 6 E HN 0.349 nan 8.360 nan 0.000 0.466 7 D N -0.092 120.255 120.400 -0.089 0.000 2.149 7 D HA -0.088 4.553 4.640 0.001 0.000 0.201 7 D C 1.841 177.894 176.300 -0.411 0.000 0.972 7 D CA 1.251 55.203 54.000 -0.080 0.000 0.835 7 D CB -0.148 40.718 40.800 0.110 0.000 0.966 7 D HN 0.218 nan 8.370 nan 0.000 0.476 8 A N 0.962 123.359 122.820 -0.704 0.000 1.930 8 A HA -0.108 4.212 4.320 0.001 0.000 0.217 8 A C 2.556 179.765 177.584 -0.625 0.000 1.175 8 A CA 0.946 52.249 52.037 -1.223 0.000 0.627 8 A CB -0.682 17.837 19.000 -0.801 0.000 0.815 8 A HN 0.116 nan 8.150 nan 0.000 0.443 9 V N 0.142 119.835 119.914 -0.368 0.000 2.295 9 V HA -0.305 3.815 4.120 0.001 0.000 0.246 9 V C 2.460 178.439 176.094 -0.191 0.000 1.049 9 V CA 2.449 64.602 62.300 -0.245 0.000 1.024 9 V CB -0.736 31.000 31.823 -0.145 0.000 0.648 9 V HN 0.552 nan 8.190 nan 0.000 0.447 10 K N -0.959 119.349 120.400 -0.153 0.000 2.044 10 K HA -0.252 4.069 4.320 0.001 0.000 0.210 10 K C 2.197 178.750 176.600 -0.078 0.000 1.049 10 K CA 2.294 58.528 56.287 -0.088 0.000 0.927 10 K CB -0.459 32.014 32.500 -0.044 0.000 0.713 10 K HN 0.557 nan 8.250 nan 0.000 0.443 11 Y N 2.329 122.487 120.300 -0.237 0.000 2.114 11 Y HA -0.265 4.286 4.550 0.001 0.000 0.284 11 Y C 2.363 178.147 175.900 -0.192 0.000 1.143 11 Y CA 1.907 59.904 58.100 -0.171 0.000 1.135 11 Y CB -0.140 38.219 38.460 -0.168 0.000 0.980 11 Y HN 0.007 nan 8.280 nan 0.000 0.499 12 R N 0.150 120.609 120.500 -0.069 0.000 2.092 12 R HA -0.172 4.169 4.340 0.001 0.000 0.231 12 R C 1.930 178.128 176.300 -0.171 0.000 1.119 12 R CA 1.821 57.819 56.100 -0.170 0.000 0.970 12 R CB -0.901 29.123 30.300 -0.460 0.000 0.864 12 R HN 0.463 nan 8.270 nan 0.000 0.440 13 Q N 0.995 120.710 119.800 -0.141 0.000 2.084 13 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 13 Q C 2.263 178.206 176.000 -0.096 0.000 0.978 13 Q CA 2.045 57.799 55.803 -0.083 0.000 0.844 13 Q CB 0.017 28.721 28.738 -0.058 0.000 0.898 13 Q HN 0.383 nan 8.270 nan 0.000 0.426 14 S N 0.612 116.226 115.700 -0.144 0.000 2.368 14 S HA -0.146 4.325 4.470 0.001 0.000 0.224 14 S C 2.049 176.538 174.600 -0.186 0.000 1.029 14 S CA 0.994 59.101 58.200 -0.154 0.000 0.988 14 S CB -0.261 62.828 63.200 -0.185 0.000 0.838 14 S HN 0.501 nan 8.310 nan 0.000 0.462 15 A N 1.338 123.981 122.820 -0.295 0.000 1.902 15 A HA -0.012 4.308 4.320 0.001 0.000 0.217 15 A C 2.111 179.616 177.584 -0.133 0.000 1.181 15 A CA 1.195 53.073 52.037 -0.264 0.000 0.623 15 A CB -0.723 18.067 19.000 -0.351 0.000 0.818 15 A HN 0.450 nan 8.150 nan 0.000 0.443 16 L N -0.880 120.277 121.223 -0.111 0.000 2.093 16 L HA -0.136 4.204 4.340 0.001 0.000 0.208 16 L C 2.767 179.636 176.870 -0.001 0.000 1.085 16 L CA 1.608 56.421 54.840 -0.045 0.000 0.755 16 L CB -0.786 41.266 42.059 -0.012 0.000 0.904 16 L HN 0.329 nan 8.230 nan 0.000 0.435 17 T N 0.089 114.636 114.554 -0.011 0.000 2.720 17 T HA -0.187 4.164 4.350 0.001 0.000 0.268 17 T C 1.862 176.587 174.700 0.041 0.000 1.037 17 T CA 1.288 63.395 62.100 0.012 0.000 1.144 17 T CB -0.187 68.678 68.868 -0.005 0.000 0.864 17 T HN 0.045 nan 8.240 nan 0.000 0.444 18 L N 0.412 121.659 121.223 0.041 0.000 2.093 18 L HA 0.079 4.419 4.340 0.001 0.000 0.208 18 L C 2.440 179.434 176.870 0.206 0.000 1.085 18 L CA 1.510 56.427 54.840 0.128 0.000 0.755 18 L CB -0.671 41.456 42.059 0.113 0.000 0.904 18 L HN 0.300 nan 8.230 nan 0.000 0.435 19 M N -1.558 118.129 119.600 0.145 0.000 2.080 19 M HA -0.250 4.231 4.480 0.001 0.000 0.260 19 M C 2.346 178.782 176.300 0.228 0.000 1.068 19 M CA 1.999 57.417 55.300 0.196 0.000 1.109 19 M CB -0.572 32.111 32.600 0.139 0.000 1.342 19 M HN 0.308 nan 8.290 nan 0.000 0.405 20 A N -0.871 122.041 122.820 0.154 0.000 1.940 20 A HA -0.198 4.123 4.320 0.001 0.000 0.219 20 A C 2.266 179.955 177.584 0.175 0.000 1.176 20 A CA 2.344 54.482 52.037 0.168 0.000 0.631 20 A CB -0.861 18.197 19.000 0.097 0.000 0.814 20 A HN 0.494 nan 8.150 nan 0.000 0.446 21 S N -1.680 114.090 115.700 0.118 0.000 2.377 21 S HA -0.118 4.353 4.470 0.001 0.000 0.223 21 S C 1.968 176.542 174.600 -0.043 0.000 1.030 21 S CA 0.893 59.101 58.200 0.013 0.000 0.970 21 S CB -0.550 62.614 63.200 -0.061 0.000 0.830 21 S HN 0.722 nan 8.310 nan 0.000 0.473 22 H N -0.769 118.386 119.070 0.142 0.000 2.462 22 H HA -0.009 4.548 4.556 0.001 0.000 0.292 22 H C 1.850 177.314 175.328 0.227 0.000 1.049 22 H CA 1.354 57.494 56.048 0.154 0.000 1.334 22 H CB -0.303 29.540 29.762 0.135 0.000 1.404 22 H HN 0.528 nan 8.280 nan 0.000 0.544 23 F N 1.084 121.158 119.950 0.208 0.000 2.074 23 F HA 0.021 4.548 4.527 0.001 0.000 0.293 23 F C 2.613 178.575 175.800 0.271 0.000 1.116 23 F CA 1.453 59.583 58.000 0.217 0.000 1.212 23 F CB -0.627 38.446 39.000 0.123 0.000 0.998 23 F HN 0.024 nan 8.300 nan 0.000 0.471 24 G N 0.774 109.667 108.800 0.155 0.000 2.432 24 G HA2 -0.275 3.686 3.960 0.001 0.000 0.219 24 G HA3 -0.275 3.686 3.960 0.001 0.000 0.219 24 G C 1.629 176.532 174.900 0.005 0.000 1.135 24 G CA 0.746 45.885 45.100 0.065 0.000 0.767 24 G HN 0.515 nan 8.290 nan 0.000 0.550 25 R N -0.250 120.248 120.500 -0.004 0.000 2.285 25 R HA 0.163 4.503 4.340 0.001 0.000 0.213 25 R C 1.957 178.221 176.300 -0.061 0.000 1.068 25 R CA 1.005 57.081 56.100 -0.039 0.000 1.004 25 R CB -0.387 29.874 30.300 -0.066 0.000 0.873 25 R HN 0.349 nan 8.270 nan 0.000 0.467 26 M N 0.762 120.313 119.600 -0.082 0.000 2.556 26 M HA 0.057 4.538 4.480 0.001 0.000 0.245 26 M C 1.169 177.230 176.300 -0.398 0.000 1.128 26 M CA 0.802 55.987 55.300 -0.193 0.000 1.069 26 M CB 0.252 32.748 32.600 -0.174 0.000 1.469 26 M HN 0.123 nan 8.290 nan 0.000 0.494 27 T N 1.463 115.834 114.554 -0.305 0.000 2.720 27 T HA -0.096 4.254 4.350 0.001 0.000 0.268 27 T C -0.831 173.720 174.700 -0.247 0.000 1.037 27 T CA 1.360 63.269 62.100 -0.319 0.000 1.144 27 T CB -1.282 67.544 68.868 -0.070 0.000 0.864 27 T HN 0.251 nan 8.240 nan 0.000 0.444 28 P HA 0.032 nan 4.420 nan 0.000 0.219 28 P C 1.583 178.807 177.300 -0.127 0.000 1.150 28 P CA 0.458 63.491 63.100 -0.112 0.000 0.814 28 P CB -0.168 31.490 31.700 -0.071 0.000 0.787 29 V N -0.503 119.318 119.914 -0.155 0.000 2.307 29 V HA -0.170 3.951 4.120 0.001 0.000 0.245 29 V C 2.434 178.402 176.094 -0.209 0.000 1.045 29 V CA 1.629 63.851 62.300 -0.130 0.000 1.024 29 V CB -1.229 30.547 31.823 -0.077 0.000 0.651 29 V HN -0.045 nan 8.190 nan 0.000 0.449 30 V N -0.142 119.558 119.914 -0.356 0.000 2.490 30 V HA -0.236 3.885 4.120 0.001 0.000 0.250 30 V C 2.231 178.178 176.094 -0.245 0.000 1.061 30 V CA 1.836 63.897 62.300 -0.398 0.000 1.064 30 V CB -0.695 30.691 31.823 -0.729 0.000 0.670 30 V HN 0.551 nan 8.190 nan 0.000 0.461 31 K N -0.474 119.808 120.400 -0.196 0.000 2.426 31 K HA 0.236 4.557 4.320 0.001 0.000 0.193 31 K C 1.554 178.102 176.600 -0.087 0.000 1.028 31 K CA 0.659 56.877 56.287 -0.116 0.000 1.047 31 K CB 0.306 32.753 32.500 -0.089 0.000 0.821 31 K HN 0.534 nan 8.250 nan 0.000 0.513 32 G N 1.606 110.351 108.800 -0.092 0.000 2.179 32 G HA2 -0.345 3.616 3.960 0.001 0.000 0.260 32 G HA3 -0.345 3.616 3.960 0.001 0.000 0.260 32 G C 0.717 175.593 174.900 -0.040 0.000 0.977 32 G CA 0.491 45.557 45.100 -0.057 0.000 0.641 32 G HN 0.392 nan 8.290 nan 0.000 0.533 33 Q N -0.129 119.643 119.800 -0.046 0.000 2.369 33 Q HA 0.486 4.827 4.340 0.001 0.000 0.206 33 Q C 1.362 177.345 176.000 -0.028 0.000 0.963 33 Q CA 1.124 56.907 55.803 -0.034 0.000 0.894 33 Q CB 0.214 28.930 28.738 -0.037 0.000 0.965 33 Q HN 0.966 nan 8.270 nan 0.000 0.475 34 A N 1.315 124.117 122.820 -0.030 0.000 2.413 34 A HA 0.596 4.917 4.320 0.001 0.000 0.307 34 A C -2.566 175.019 177.584 0.001 0.000 1.087 34 A CA -1.801 50.226 52.037 -0.018 0.000 0.750 34 A CB 0.804 19.789 19.000 -0.025 0.000 1.296 34 A HN -0.114 nan 8.150 nan 0.000 0.423 35 P HA 0.114 nan 4.420 nan 0.000 0.272 35 P C -1.285 176.064 177.300 0.082 0.000 1.223 35 P CA 0.177 63.297 63.100 0.034 0.000 0.784 35 P CB 0.271 31.976 31.700 0.010 0.000 0.923 36 Y N 1.756 122.033 120.300 -0.039 0.000 2.404 36 Y HA 0.336 4.887 4.550 0.001 0.000 0.344 36 Y C -0.555 175.329 175.900 -0.027 0.000 0.970 36 Y CA -1.089 56.988 58.100 -0.039 0.000 1.180 36 Y CB 0.256 38.691 38.460 -0.042 0.000 1.138 36 Y HN 0.305 nan 8.280 nan 0.000 0.510 37 D N 4.602 124.778 120.400 -0.373 0.000 2.414 37 D HA 0.491 5.132 4.640 0.001 0.000 0.232 37 D C 0.617 176.561 176.300 -0.593 0.000 1.070 37 D CA 0.079 53.823 54.000 -0.427 0.000 0.839 37 D CB 1.452 42.141 40.800 -0.185 0.000 1.079 37 D HN 0.681 nan 8.370 nan 0.000 0.521 38 A N 3.685 126.038 122.820 -0.779 0.000 1.940 38 A HA -0.064 4.257 4.320 0.001 0.000 0.219 38 A C 2.145 179.618 177.584 -0.184 0.000 1.176 38 A CA 1.790 53.502 52.037 -0.542 0.000 0.631 38 A CB -0.722 18.083 19.000 -0.325 0.000 0.814 38 A HN 0.662 nan 8.150 nan 0.000 0.446 39 A N -0.864 121.867 122.820 -0.149 0.000 1.898 39 A HA -0.194 4.127 4.320 0.001 0.000 0.216 39 A C 2.203 179.764 177.584 -0.039 0.000 1.181 39 A CA 1.739 53.735 52.037 -0.067 0.000 0.620 39 A CB -0.574 18.390 19.000 -0.059 0.000 0.819 39 A HN 0.678 nan 8.150 nan 0.000 0.442 40 Q N -0.490 119.276 119.800 -0.056 0.000 2.061 40 Q HA -0.173 4.167 4.340 0.001 0.000 0.204 40 Q C 1.884 177.898 176.000 0.023 0.000 0.984 40 Q CA 1.800 57.593 55.803 -0.016 0.000 0.846 40 Q CB -0.186 28.536 28.738 -0.028 0.000 0.902 40 Q HN 0.547 nan 8.270 nan 0.000 0.421 41 I N 1.168 121.758 120.570 0.034 0.000 2.252 41 I HA -0.235 3.935 4.170 0.001 0.000 0.245 41 I C 2.406 178.582 176.117 0.098 0.000 1.102 41 I CA 1.386 62.748 61.300 0.104 0.000 1.385 41 I CB -1.108 37.026 38.000 0.224 0.000 1.064 41 I HN 0.331 nan 8.210 nan 0.000 0.414 42 K N 1.335 121.778 120.400 0.070 0.000 2.032 42 K HA -0.204 4.117 4.320 0.001 0.000 0.209 42 K C 2.193 178.825 176.600 0.053 0.000 1.048 42 K CA 1.882 58.205 56.287 0.061 0.000 0.927 42 K CB -0.018 32.505 32.500 0.038 0.000 0.712 42 K HN 0.241 nan 8.250 nan 0.000 0.441 43 A N 1.130 123.976 122.820 0.043 0.000 1.902 43 A HA -0.215 4.106 4.320 0.001 0.000 0.217 43 A C 1.893 179.513 177.584 0.059 0.000 1.181 43 A CA 2.004 54.065 52.037 0.040 0.000 0.623 43 A CB -0.843 18.176 19.000 0.031 0.000 0.818 43 A HN 0.554 nan 8.150 nan 0.000 0.443 44 N N -0.189 118.564 118.700 0.088 0.000 2.142 44 N HA -0.116 4.625 4.740 0.001 0.000 0.186 44 N C 1.386 176.976 175.510 0.134 0.000 1.023 44 N CA 1.678 54.811 53.050 0.139 0.000 0.852 44 N CB -0.246 38.341 38.487 0.167 0.000 0.998 44 N HN 0.142 nan 8.380 nan 0.000 0.424 45 V N 0.653 120.639 119.914 0.120 0.000 2.515 45 V HA -0.148 3.973 4.120 0.001 0.000 0.250 45 V C 1.956 178.095 176.094 0.075 0.000 1.058 45 V CA 1.563 63.934 62.300 0.119 0.000 1.064 45 V CB -0.590 31.306 31.823 0.121 0.000 0.675 45 V HN 0.367 nan 8.190 nan 0.000 0.461 46 E N -0.038 120.193 120.200 0.052 0.000 2.085 46 E HA -0.187 4.164 4.350 0.001 0.000 0.194 46 E C 2.242 178.844 176.600 0.004 0.000 0.994 46 E CA 1.572 57.988 56.400 0.027 0.000 0.801 46 E CB -0.234 29.479 29.700 0.021 0.000 0.743 46 E HN 0.451 nan 8.360 nan 0.000 0.453 47 V N 1.186 121.087 119.914 -0.022 0.000 2.261 47 V HA -0.254 3.867 4.120 0.001 0.000 0.246 47 V C 2.281 178.318 176.094 -0.096 0.000 1.047 47 V CA 1.567 63.798 62.300 -0.114 0.000 1.015 47 V CB -0.450 31.213 31.823 -0.265 0.000 0.642 47 V HN 0.259 nan 8.190 nan 0.000 0.446 48 L N 0.541 121.758 121.223 -0.008 0.000 2.079 48 L HA -0.197 4.144 4.340 0.001 0.000 0.210 48 L C 2.434 179.349 176.870 0.073 0.000 1.081 48 L CA 2.252 57.143 54.840 0.085 0.000 0.752 48 L CB -0.862 41.315 42.059 0.197 0.000 0.896 48 L HN 0.334 nan 8.230 nan 0.000 0.433 49 K N -1.370 119.058 120.400 0.047 0.000 2.032 49 K HA -0.193 4.128 4.320 0.001 0.000 0.209 49 K C 1.868 178.492 176.600 0.040 0.000 1.048 49 K CA 2.085 58.391 56.287 0.032 0.000 0.927 49 K CB -0.293 32.219 32.500 0.020 0.000 0.712 49 K HN 0.400 nan 8.250 nan 0.000 0.441 50 T N 1.988 116.556 114.554 0.024 0.000 2.708 50 T HA -0.106 4.244 4.350 0.001 0.000 0.266 50 T C 1.835 176.559 174.700 0.039 0.000 1.037 50 T CA 1.469 63.584 62.100 0.026 0.000 1.146 50 T CB -0.150 68.719 68.868 0.001 0.000 0.865 50 T HN 0.175 nan 8.240 nan 0.000 0.435 51 L N 0.813 122.051 121.223 0.023 0.000 2.083 51 L HA -0.064 4.276 4.340 0.001 0.000 0.209 51 L C 2.630 179.551 176.870 0.084 0.000 1.083 51 L CA 0.943 55.801 54.840 0.030 0.000 0.752 51 L CB -0.505 41.565 42.059 0.017 0.000 0.899 51 L HN 0.194 nan 8.230 nan 0.000 0.433 52 S N -0.401 115.397 115.700 0.164 0.000 2.555 52 S HA 0.035 4.506 4.470 0.001 0.000 0.230 52 S C 1.855 176.707 174.600 0.420 0.000 0.978 52 S CA 0.757 59.167 58.200 0.351 0.000 0.934 52 S CB 0.029 63.424 63.200 0.325 0.000 0.766 52 S HN 0.460 nan 8.310 nan 0.000 0.533 53 A N 0.582 123.545 122.820 0.238 0.000 2.195 53 A HA 0.325 4.646 4.320 0.001 0.000 0.210 53 A C 1.773 179.437 177.584 0.133 0.000 1.165 53 A CA 0.216 52.414 52.037 0.268 0.000 0.806 53 A CB -0.197 18.909 19.000 0.176 0.000 0.847 53 A HN 0.450 nan 8.150 nan 0.000 0.482 54 L N -0.615 120.609 121.223 0.002 0.000 2.162 54 L HA -0.008 4.333 4.340 0.001 0.000 0.205 54 L C -0.676 176.132 176.870 -0.104 0.000 1.086 54 L CA 0.717 55.567 54.840 0.017 0.000 0.778 54 L CB -1.349 40.756 42.059 0.077 0.000 0.928 54 L HN 0.168 nan 8.230 nan 0.000 0.446 55 P HA -0.164 nan 4.420 nan 0.000 0.218 55 P C 0.980 178.143 177.300 -0.229 0.000 1.149 55 P CA 1.437 64.209 63.100 -0.546 0.000 0.817 55 P CB -0.074 30.954 31.700 -1.119 0.000 0.785 56 W N -0.022 121.519 121.300 0.400 0.000 2.436 56 W HA 0.075 4.737 4.660 0.002 0.000 0.284 56 W C 2.342 179.100 176.519 0.399 0.000 1.225 56 W CA 0.416 58.019 57.345 0.430 0.000 1.271 56 W CB -1.224 28.369 29.460 0.222 0.000 1.114 56 W HN -0.147 nan 8.180 nan 0.000 0.559 57 A N 0.705 123.736 122.820 0.351 0.000 2.172 57 A HA 0.219 4.540 4.320 0.001 0.000 0.216 57 A C 1.870 179.600 177.584 0.243 0.000 1.154 57 A CA 1.378 53.569 52.037 0.257 0.000 0.701 57 A CB -0.729 18.362 19.000 0.151 0.000 0.789 57 A HN 0.181 nan 8.150 nan 0.000 0.465 58 A N -1.659 121.279 122.820 0.196 0.000 2.460 58 A HA 0.535 4.856 4.320 0.001 0.000 0.258 58 A C 0.246 177.732 177.584 -0.163 0.000 1.300 58 A CA -0.250 51.780 52.037 -0.013 0.000 0.913 58 A CB -0.393 18.499 19.000 -0.180 0.000 1.031 58 A HN 0.349 nan 8.150 nan 0.000 0.512 59 F N 0.381 120.433 119.950 0.169 0.000 2.963 59 F HA 0.367 4.896 4.527 0.002 0.000 0.321 59 F C 1.470 177.447 175.800 0.295 0.000 1.234 59 F CA -0.646 57.484 58.000 0.217 0.000 1.296 59 F CB 0.316 39.315 39.000 -0.003 0.000 0.981 59 F HN 0.225 nan 8.300 nan 0.000 0.507 60 G N 1.142 110.161 108.800 0.365 0.000 2.699 60 G HA2 0.239 4.200 3.960 0.001 0.000 0.246 60 G HA3 0.239 4.200 3.960 0.001 0.000 0.246 60 G C -2.531 172.579 174.900 0.350 0.000 1.219 60 G CA -1.126 44.159 45.100 0.309 0.000 0.866 60 G HN -0.028 nan 8.290 nan 0.000 0.572 61 P HA 0.131 nan 4.420 nan 0.000 0.264 61 P C 1.030 178.324 177.300 -0.009 0.000 1.183 61 P CA 1.384 64.575 63.100 0.151 0.000 0.763 61 P CB 0.785 32.548 31.700 0.106 0.000 0.807 62 G N 2.389 111.062 108.800 -0.212 0.000 2.267 62 G HA2 -0.316 3.645 3.960 0.001 0.000 0.257 62 G HA3 -0.316 3.645 3.960 0.001 0.000 0.257 62 G C 0.815 175.560 174.900 -0.258 0.000 0.998 62 G CA 0.628 45.585 45.100 -0.238 0.000 0.620 62 G HN 0.724 nan 8.290 nan 0.000 0.529 63 T N -0.042 114.397 114.554 -0.193 0.000 3.584 63 T HA 0.410 4.761 4.350 0.001 0.000 0.252 63 T C 0.623 175.144 174.700 -0.298 0.000 1.103 63 T CA 0.907 62.915 62.100 -0.154 0.000 0.977 63 T CB -0.108 68.752 68.868 -0.012 0.000 1.044 63 T HN 0.493 nan 8.240 nan 0.000 0.589 64 E N 1.060 120.860 120.200 -0.667 0.000 2.442 64 E HA 0.516 4.867 4.350 0.001 0.000 0.262 64 E C 0.909 177.334 176.600 -0.292 0.000 1.004 64 E CA 1.125 57.053 56.400 -0.788 0.000 0.928 64 E CB 0.157 29.411 29.700 -0.743 0.000 0.937 64 E HN 0.706 nan 8.360 nan 0.000 0.446 65 G N -0.025 108.698 108.800 -0.128 0.000 2.369 65 G HA2 0.461 4.422 3.960 0.001 0.000 0.293 65 G HA3 0.461 4.422 3.960 0.001 0.000 0.293 65 G C 0.268 175.194 174.900 0.044 0.000 1.301 65 G CA -0.142 44.934 45.100 -0.042 0.000 0.913 65 G HN 1.033 nan 8.290 nan 0.000 0.540 66 G N -0.118 108.694 108.800 0.021 0.000 2.561 66 G HA2 -0.156 3.805 3.960 0.001 0.000 0.289 66 G HA3 -0.156 3.805 3.960 0.001 0.000 0.289 66 G C 0.298 175.243 174.900 0.074 0.000 1.169 66 G CA 1.165 46.289 45.100 0.040 0.000 0.980 66 G HN 1.422 nan 8.290 nan 0.000 0.550 67 D N 1.883 122.349 120.400 0.109 0.000 2.559 67 D HA 0.547 5.188 4.640 0.001 0.000 0.234 67 D C 0.782 177.192 176.300 0.184 0.000 1.226 67 D CA 0.708 54.782 54.000 0.124 0.000 0.830 67 D CB 0.355 41.216 40.800 0.102 0.000 1.028 67 D HN 0.819 nan 8.370 nan 0.000 0.492 68 A N 0.937 123.921 122.820 0.275 0.000 2.276 68 A HA 0.429 4.750 4.320 0.001 0.000 0.300 68 A C 0.581 178.427 177.584 0.436 0.000 1.235 68 A CA -0.480 51.791 52.037 0.390 0.000 0.867 68 A CB 0.583 19.986 19.000 0.672 0.000 1.137 68 A HN 0.014 nan 8.150 nan 0.000 0.527 69 R N 3.004 123.667 120.500 0.272 0.000 2.594 69 R HA 0.175 4.516 4.340 0.001 0.000 0.272 69 R C -1.712 174.871 176.300 0.471 0.000 1.074 69 R CA -1.389 54.877 56.100 0.276 0.000 1.105 69 R CB 0.421 30.825 30.300 0.173 0.000 1.008 69 R HN 0.447 nan 8.270 nan 0.000 0.472 70 P HA -0.138 nan 4.420 nan 0.000 0.219 70 P C 0.220 177.801 177.300 0.470 0.000 1.146 70 P CA 1.152 64.583 63.100 0.552 0.000 0.808 70 P CB 0.286 32.117 31.700 0.219 0.000 0.779 71 E N -0.650 119.711 120.200 0.267 0.000 2.265 71 E HA -0.110 4.241 4.350 0.001 0.000 0.196 71 E C 1.770 178.387 176.600 0.030 0.000 0.996 71 E CA 0.551 57.072 56.400 0.201 0.000 0.832 71 E CB -1.048 28.789 29.700 0.228 0.000 0.756 71 E HN 0.292 nan 8.360 nan 0.000 0.491 72 I N -0.459 119.897 120.570 -0.358 0.000 2.623 72 I HA -0.256 3.914 4.170 0.001 0.000 0.261 72 I C 1.332 176.860 176.117 -0.983 0.000 1.204 72 I CA 0.902 61.424 61.300 -1.298 0.000 1.444 72 I CB -0.104 36.544 38.000 -2.252 0.000 1.094 72 I HN 0.283 nan 8.210 nan 0.000 0.451 73 W N -0.686 120.504 121.300 -0.183 0.000 3.178 73 W HA 0.105 4.766 4.660 0.001 0.000 0.241 73 W C 2.789 179.289 176.519 -0.033 0.000 1.122 73 W CA 0.826 58.114 57.345 -0.095 0.000 1.595 73 W CB -0.893 28.528 29.460 -0.065 0.000 0.918 73 W HN 0.123 nan 8.180 nan 0.000 0.700 74 S N -0.426 115.404 115.700 0.217 0.000 2.425 74 S HA -0.039 4.432 4.470 0.001 0.000 0.225 74 S C 0.221 174.883 174.600 0.105 0.000 1.024 74 S CA 0.841 59.126 58.200 0.142 0.000 0.951 74 S CB -0.303 62.974 63.200 0.129 0.000 0.796 74 S HN -0.117 nan 8.310 nan 0.000 0.498 75 D N 1.514 121.983 120.400 0.115 0.000 2.683 75 D HA 0.654 5.295 4.640 0.001 0.000 0.309 75 D C 0.857 177.209 176.300 0.086 0.000 1.238 75 D CA -0.033 54.041 54.000 0.123 0.000 0.936 75 D CB 0.847 41.761 40.800 0.190 0.000 1.001 75 D HN 0.337 nan 8.370 nan 0.000 0.505 76 A N 0.870 123.704 122.820 0.023 0.000 1.854 76 A HA 0.033 4.354 4.320 0.001 0.000 0.214 76 A C 2.200 179.785 177.584 0.003 0.000 1.192 76 A CA 1.504 53.521 52.037 -0.034 0.000 0.611 76 A CB -0.387 18.604 19.000 -0.015 0.000 0.832 76 A HN 0.397 nan 8.150 nan 0.000 0.442 77 A N -0.440 122.390 122.820 0.018 0.000 1.948 77 A HA -0.135 4.186 4.320 0.001 0.000 0.220 77 A C 2.384 179.971 177.584 0.005 0.000 1.177 77 A CA 2.200 54.241 52.037 0.007 0.000 0.636 77 A CB -0.903 18.103 19.000 0.011 0.000 0.815 77 A HN 0.442 nan 8.150 nan 0.000 0.449 78 S N -1.769 113.963 115.700 0.053 0.000 2.419 78 S HA -0.073 4.397 4.470 0.001 0.000 0.233 78 S C 1.525 176.157 174.600 0.053 0.000 1.016 78 S CA 1.270 59.529 58.200 0.098 0.000 0.974 78 S CB -0.396 62.925 63.200 0.201 0.000 0.786 78 S HN 0.644 nan 8.310 nan 0.000 0.492 79 F N 2.077 121.861 119.950 -0.277 0.000 2.219 79 F HA 0.156 4.683 4.527 0.001 0.000 0.294 79 F C 2.135 177.680 175.800 -0.424 0.000 1.086 79 F CA 1.120 58.755 58.000 -0.609 0.000 1.330 79 F CB -0.192 38.264 39.000 -0.907 0.000 1.047 79 F HN -0.030 nan 8.300 nan 0.000 0.495 80 K N -0.245 120.015 120.400 -0.235 0.000 2.147 80 K HA -0.176 4.145 4.320 0.001 0.000 0.205 80 K C 1.982 178.404 176.600 -0.297 0.000 1.049 80 K CA 1.295 57.425 56.287 -0.262 0.000 0.936 80 K CB -0.028 32.413 32.500 -0.098 0.000 0.722 80 K HN 0.285 nan 8.250 nan 0.000 0.446 81 Q N 0.481 120.147 119.800 -0.223 0.000 2.172 81 Q HA -0.082 4.259 4.340 0.001 0.000 0.200 81 Q C 1.793 177.648 176.000 -0.242 0.000 0.964 81 Q CA 1.007 56.697 55.803 -0.188 0.000 0.855 81 Q CB 0.097 28.771 28.738 -0.106 0.000 0.918 81 Q HN 0.316 nan 8.270 nan 0.000 0.444 82 K N 0.707 120.920 120.400 -0.311 0.000 2.097 82 K HA -0.153 4.167 4.320 0.001 0.000 0.206 82 K C 2.033 178.331 176.600 -0.504 0.000 1.049 82 K CA 0.778 56.857 56.287 -0.347 0.000 0.933 82 K CB -0.006 32.298 32.500 -0.327 0.000 0.717 82 K HN 0.199 nan 8.250 nan 0.000 0.442 83 Q N 1.144 120.469 119.800 -0.792 0.000 1.993 83 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 83 Q C 2.054 177.739 176.000 -0.525 0.000 0.984 83 Q CA 1.526 56.735 55.803 -0.990 0.000 0.837 83 Q CB 0.122 28.146 28.738 -1.190 0.000 0.902 83 Q HN 0.297 nan 8.270 nan 0.000 0.423 84 Q N -0.336 119.240 119.800 -0.374 0.000 2.167 84 Q HA -0.057 4.284 4.340 0.001 0.000 0.202 84 Q C 1.924 177.823 176.000 -0.169 0.000 0.970 84 Q CA 1.233 56.904 55.803 -0.219 0.000 0.855 84 Q CB -0.270 28.369 28.738 -0.165 0.000 0.911 84 Q HN 0.441 nan 8.270 nan 0.000 0.438 85 A N 0.569 123.292 122.820 -0.162 0.000 1.898 85 A HA -0.173 4.148 4.320 0.001 0.000 0.216 85 A C 1.911 179.441 177.584 -0.090 0.000 1.181 85 A CA 1.191 53.161 52.037 -0.112 0.000 0.620 85 A CB -0.803 18.139 19.000 -0.096 0.000 0.819 85 A HN 0.373 nan 8.150 nan 0.000 0.442 86 F N 0.953 120.762 119.950 -0.235 0.000 2.069 86 F HA -0.223 4.305 4.527 0.001 0.000 0.298 86 F C 2.387 178.105 175.800 -0.136 0.000 1.113 86 F CA 2.332 60.210 58.000 -0.203 0.000 1.214 86 F CB -0.573 38.263 39.000 -0.273 0.000 0.978 86 F HN 0.327 nan 8.300 nan 0.000 0.474 87 Q N -0.242 119.314 119.800 -0.406 0.000 2.167 87 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 87 Q C 1.784 177.615 176.000 -0.281 0.000 0.970 87 Q CA 1.364 56.912 55.803 -0.425 0.000 0.855 87 Q CB -0.309 28.329 28.738 -0.166 0.000 0.911 87 Q HN 0.427 nan 8.270 nan 0.000 0.438 88 D N 0.647 120.929 120.400 -0.196 0.000 2.144 88 D HA -0.128 4.513 4.640 0.001 0.000 0.199 88 D C 1.474 177.689 176.300 -0.141 0.000 0.984 88 D CA 0.842 54.761 54.000 -0.136 0.000 0.834 88 D CB -0.199 40.542 40.800 -0.099 0.000 0.955 88 D HN 0.168 nan 8.370 nan 0.000 0.465 89 N N 0.416 119.010 118.700 -0.178 0.000 2.309 89 N HA -0.071 4.670 4.740 0.001 0.000 0.182 89 N C 1.766 177.170 175.510 -0.177 0.000 1.018 89 N CA 0.198 53.160 53.050 -0.148 0.000 0.876 89 N CB 0.028 38.443 38.487 -0.120 0.000 0.972 89 N HN 0.210 nan 8.380 nan 0.000 0.434 90 I N 0.574 120.955 120.570 -0.315 0.000 2.315 90 I HA -0.154 4.017 4.170 0.001 0.000 0.248 90 I C 2.111 178.157 176.117 -0.119 0.000 1.117 90 I CA 0.668 61.815 61.300 -0.255 0.000 1.404 90 I CB -0.941 36.821 38.000 -0.397 0.000 1.071 90 I HN -0.105 nan 8.210 nan 0.000 0.419 91 V N 1.287 121.133 119.914 -0.113 0.000 2.332 91 V HA -0.287 3.834 4.120 0.001 0.000 0.248 91 V C 2.445 178.520 176.094 -0.032 0.000 1.055 91 V CA 1.772 64.037 62.300 -0.059 0.000 1.038 91 V CB -0.716 31.073 31.823 -0.056 0.000 0.651 91 V HN 0.414 nan 8.190 nan 0.000 0.450 92 K N -0.416 119.962 120.400 -0.036 0.000 2.148 92 K HA -0.130 4.191 4.320 0.001 0.000 0.204 92 K C 2.038 178.648 176.600 0.016 0.000 1.050 92 K CA 1.095 57.376 56.287 -0.010 0.000 0.942 92 K CB -0.295 32.197 32.500 -0.012 0.000 0.724 92 K HN 0.270 nan 8.250 nan 0.000 0.446 93 L N 1.064 122.300 121.223 0.021 0.000 2.056 93 L HA -0.119 4.222 4.340 0.001 0.000 0.207 93 L C 1.975 178.884 176.870 0.065 0.000 1.078 93 L CA 1.699 56.580 54.840 0.069 0.000 0.749 93 L CB -0.422 41.699 42.059 0.104 0.000 0.901 93 L HN -0.015 nan 8.230 nan 0.000 0.433 94 S N -0.185 115.538 115.700 0.040 0.000 2.370 94 S HA -0.192 4.279 4.470 0.001 0.000 0.226 94 S C 2.102 176.724 174.600 0.037 0.000 1.033 94 S CA 1.172 59.395 58.200 0.039 0.000 1.011 94 S CB -0.627 62.585 63.200 0.020 0.000 0.852 94 S HN 0.665 nan 8.310 nan 0.000 0.457 95 A N 1.592 124.427 122.820 0.026 0.000 1.902 95 A HA 0.065 4.386 4.320 0.001 0.000 0.217 95 A C 2.372 179.977 177.584 0.035 0.000 1.181 95 A CA 1.799 53.851 52.037 0.025 0.000 0.623 95 A CB -1.149 17.860 19.000 0.014 0.000 0.818 95 A HN 0.524 nan 8.150 nan 0.000 0.443 96 A N -0.170 122.675 122.820 0.041 0.000 1.877 96 A HA 0.150 4.471 4.320 0.001 0.000 0.216 96 A C 2.510 180.133 177.584 0.066 0.000 1.186 96 A CA 2.164 54.228 52.037 0.045 0.000 0.620 96 A CB -1.048 17.978 19.000 0.044 0.000 0.822 96 A HN 1.107 nan 8.150 nan 0.000 0.443 97 A N -0.121 122.747 122.820 0.080 0.000 1.972 97 A HA -0.158 4.163 4.320 0.001 0.000 0.219 97 A C 1.705 179.344 177.584 0.091 0.000 1.169 97 A CA 1.876 53.978 52.037 0.108 0.000 0.635 97 A CB -0.521 18.543 19.000 0.106 0.000 0.810 97 A HN 0.466 nan 8.150 nan 0.000 0.446 98 D N 0.169 120.608 120.400 0.064 0.000 2.144 98 D HA -0.005 4.636 4.640 0.001 0.000 0.200 98 D C 2.228 178.559 176.300 0.051 0.000 0.978 98 D CA 1.366 55.395 54.000 0.049 0.000 0.833 98 D CB -0.487 40.334 40.800 0.035 0.000 0.961 98 D HN 0.407 nan 8.370 nan 0.000 0.470 99 A N 0.409 123.261 122.820 0.054 0.000 1.948 99 A HA 0.044 4.364 4.320 0.001 0.000 0.220 99 A C 1.954 179.581 177.584 0.072 0.000 1.177 99 A CA 2.199 54.267 52.037 0.052 0.000 0.636 99 A CB -0.849 18.178 19.000 0.045 0.000 0.815 99 A HN 0.374 nan 8.150 nan 0.000 0.449 100 G N -0.977 107.892 108.800 0.114 0.000 2.198 100 G HA2 -0.220 3.740 3.960 0.001 0.000 0.257 100 G HA3 -0.220 3.740 3.960 0.001 0.000 0.257 100 G C -0.208 174.833 174.900 0.235 0.000 1.042 100 G CA 0.497 45.710 45.100 0.188 0.000 0.791 100 G HN 0.708 nan 8.290 nan 0.000 0.502 101 D N -0.023 120.458 120.400 0.135 0.000 2.441 101 D HA 0.399 5.040 4.640 0.001 0.000 0.231 101 D C 1.426 177.672 176.300 -0.089 0.000 1.073 101 D CA -0.782 53.244 54.000 0.044 0.000 0.850 101 D CB 1.056 41.870 40.800 0.025 0.000 1.062 101 D HN 0.014 nan 8.370 nan 0.000 0.524 102 L N 4.377 125.458 121.223 -0.237 0.000 2.046 102 L HA -0.108 4.232 4.340 0.001 0.000 0.208 102 L C 1.499 178.224 176.870 -0.243 0.000 1.077 102 L CA 1.837 56.384 54.840 -0.487 0.000 0.747 102 L CB -0.252 41.467 42.059 -0.566 0.000 0.896 102 L HN 0.413 nan 8.230 nan 0.000 0.432 103 D N -0.367 119.953 120.400 -0.133 0.000 2.123 103 D HA -0.214 4.427 4.640 0.001 0.000 0.196 103 D C 2.063 178.331 176.300 -0.053 0.000 0.992 103 D CA 1.442 55.395 54.000 -0.078 0.000 0.833 103 D CB 0.046 40.819 40.800 -0.045 0.000 0.954 103 D HN 0.426 nan 8.370 nan 0.000 0.455 104 K N 0.252 120.628 120.400 -0.041 0.000 2.097 104 K HA -0.101 4.219 4.320 0.001 0.000 0.205 104 K C 2.162 178.759 176.600 -0.005 0.000 1.050 104 K CA 0.244 56.523 56.287 -0.012 0.000 0.938 104 K CB -0.114 32.386 32.500 -0.000 0.000 0.718 104 K HN 0.002 nan 8.250 nan 0.000 0.442 105 L N 1.526 122.723 121.223 -0.044 0.000 2.017 105 L HA -0.173 4.168 4.340 0.001 0.000 0.208 105 L C 2.433 179.307 176.870 0.006 0.000 1.073 105 L CA 1.633 56.456 54.840 -0.029 0.000 0.745 105 L CB -0.256 41.722 42.059 -0.135 0.000 0.894 105 L HN 0.033 nan 8.230 nan 0.000 0.432 106 R N -0.947 119.521 120.500 -0.054 0.000 2.092 106 R HA -0.123 4.218 4.340 0.001 0.000 0.231 106 R C 2.157 178.509 176.300 0.087 0.000 1.119 106 R CA 1.232 57.321 56.100 -0.018 0.000 0.970 106 R CB -0.307 29.948 30.300 -0.076 0.000 0.864 106 R HN 0.502 nan 8.270 nan 0.000 0.440 107 A N 0.631 123.484 122.820 0.055 0.000 1.873 107 A HA -0.064 4.257 4.320 0.001 0.000 0.215 107 A C 2.330 179.973 177.584 0.099 0.000 1.186 107 A CA 1.554 53.630 52.037 0.066 0.000 0.616 107 A CB -0.781 18.240 19.000 0.034 0.000 0.823 107 A HN 0.501 nan 8.150 nan 0.000 0.442 108 A N -1.410 121.472 122.820 0.103 0.000 1.933 108 A HA -0.039 4.281 4.320 0.001 0.000 0.218 108 A C 2.051 179.750 177.584 0.192 0.000 1.175 108 A CA 1.515 53.621 52.037 0.114 0.000 0.628 108 A CB -0.690 18.367 19.000 0.095 0.000 0.814 108 A HN 0.652 nan 8.150 nan 0.000 0.444 109 F N 1.000 121.007 119.950 0.095 0.000 2.134 109 F HA -0.013 4.515 4.527 0.001 0.000 0.299 109 F C 2.323 178.265 175.800 0.236 0.000 1.097 109 F CA 1.569 59.680 58.000 0.186 0.000 1.264 109 F CB -0.522 38.504 39.000 0.043 0.000 1.001 109 F HN 0.226 nan 8.300 nan 0.000 0.479 110 G N -0.254 108.726 108.800 0.300 0.000 2.422 110 G HA2 -0.276 3.685 3.960 0.001 0.000 0.218 110 G HA3 -0.276 3.685 3.960 0.001 0.000 0.218 110 G C 1.286 176.237 174.900 0.084 0.000 1.146 110 G CA 1.118 46.325 45.100 0.179 0.000 0.769 110 G HN 0.318 nan 8.290 nan 0.000 0.547 111 D N 0.259 120.702 120.400 0.072 0.000 2.097 111 D HA -0.095 4.546 4.640 0.001 0.000 0.195 111 D C 2.792 179.092 176.300 -0.000 0.000 0.989 111 D CA 0.797 54.815 54.000 0.029 0.000 0.827 111 D CB -0.581 40.233 40.800 0.023 0.000 0.966 111 D HN 0.193 nan 8.370 nan 0.000 0.456 112 V N 0.987 120.896 119.914 -0.008 0.000 2.287 112 V HA -0.196 3.925 4.120 0.001 0.000 0.248 112 V C 2.553 178.536 176.094 -0.185 0.000 1.053 112 V CA 2.144 64.394 62.300 -0.083 0.000 1.027 112 V CB -1.114 30.643 31.823 -0.110 0.000 0.646 112 V HN 0.272 nan 8.190 nan 0.000 0.447 113 G N -0.581 108.115 108.800 -0.173 0.000 2.422 113 G HA2 -0.211 3.749 3.960 0.001 0.000 0.218 113 G HA3 -0.211 3.749 3.960 0.001 0.000 0.218 113 G C 1.754 176.602 174.900 -0.087 0.000 1.146 113 G CA 1.069 46.074 45.100 -0.159 0.000 0.769 113 G HN 0.627 nan 8.290 nan 0.000 0.547 114 A N 0.432 123.230 122.820 -0.036 0.000 1.933 114 A HA -0.001 4.320 4.320 0.001 0.000 0.218 114 A C 2.625 180.188 177.584 -0.035 0.000 1.175 114 A CA 2.253 54.277 52.037 -0.021 0.000 0.628 114 A CB -0.745 18.253 19.000 -0.004 0.000 0.814 114 A HN 0.378 nan 8.150 nan 0.000 0.444 115 S N -1.131 114.552 115.700 -0.029 0.000 2.383 115 S HA -0.172 4.299 4.470 0.001 0.000 0.227 115 S C 1.988 176.539 174.600 -0.082 0.000 1.026 115 S CA 1.421 59.613 58.200 -0.012 0.000 0.981 115 S CB -0.751 62.498 63.200 0.082 0.000 0.818 115 S HN 0.705 nan 8.310 nan 0.000 0.472 116 C N 1.393 120.605 119.300 -0.146 0.000 2.413 116 C HA -0.042 4.418 4.460 0.001 0.000 0.276 116 C C 2.652 177.574 174.990 -0.115 0.000 1.236 116 C CA 1.135 60.008 59.018 -0.241 0.000 1.735 116 C CB -1.184 26.378 27.740 -0.297 0.000 2.031 116 C HN 0.667 nan 8.230 nan 0.000 0.474 117 K N 1.222 121.576 120.400 -0.077 0.000 2.097 117 K HA -0.099 4.222 4.320 0.001 0.000 0.205 117 K C 2.148 178.768 176.600 0.034 0.000 1.050 117 K CA 1.427 57.707 56.287 -0.012 0.000 0.938 117 K CB -0.289 32.198 32.500 -0.021 0.000 0.718 117 K HN 0.413 nan 8.250 nan 0.000 0.442 118 A N 0.815 123.628 122.820 -0.012 0.000 1.877 118 A HA -0.217 4.103 4.320 0.001 0.000 0.216 118 A C 2.457 180.028 177.584 -0.021 0.000 1.186 118 A CA 1.741 53.764 52.037 -0.023 0.000 0.620 118 A CB -1.252 17.724 19.000 -0.040 0.000 0.822 118 A HN 0.630 nan 8.150 nan 0.000 0.443 119 C N -1.369 117.915 119.300 -0.026 0.000 2.466 119 C HA -0.038 4.423 4.460 0.001 0.000 0.278 119 C C 2.578 177.621 174.990 0.089 0.000 1.288 119 C CA 1.328 60.361 59.018 0.025 0.000 1.722 119 C CB -1.408 26.256 27.740 -0.127 0.000 2.017 119 C HN 0.803 nan 8.230 nan 0.000 0.488 120 H N 1.086 120.145 119.070 -0.018 0.000 2.254 120 H HA -0.152 4.404 4.556 0.001 0.000 0.294 120 H C 1.778 177.098 175.328 -0.014 0.000 1.071 120 H CA 2.703 58.752 56.048 0.003 0.000 1.228 120 H CB -0.594 29.158 29.762 -0.016 0.000 1.358 120 H HN 0.377 nan 8.280 nan 0.000 0.495 121 D N -0.316 120.070 120.400 -0.024 0.000 2.239 121 D HA -0.176 4.464 4.640 0.001 0.000 0.202 121 D C 1.896 178.076 176.300 -0.201 0.000 0.993 121 D CA 1.399 55.334 54.000 -0.108 0.000 0.874 121 D CB -0.393 40.414 40.800 0.012 0.000 0.922 121 D HN 0.585 nan 8.370 nan 0.000 0.464 122 A N -0.723 121.965 122.820 -0.220 0.000 1.909 122 A HA 0.000 4.321 4.320 0.001 0.000 0.210 122 A C 1.458 178.785 177.584 -0.429 0.000 1.273 122 A CA 0.313 52.123 52.037 -0.379 0.000 0.654 122 A CB -0.441 18.228 19.000 -0.553 0.000 0.945 122 A HN 0.160 nan 8.150 nan 0.000 0.471 123 Y N 0.033 120.296 120.300 -0.061 0.000 2.457 123 Y HA 0.295 4.846 4.550 0.001 0.000 0.263 123 Y C 1.051 176.923 175.900 -0.046 0.000 1.164 123 Y CA 0.046 58.118 58.100 -0.047 0.000 1.274 123 Y CB 0.168 38.644 38.460 0.027 0.000 1.097 123 Y HN 0.372 nan 8.280 nan 0.000 0.523 124 Q N 1.394 121.201 119.800 0.012 0.000 2.307 124 Q HA 0.264 4.604 4.340 0.001 0.000 0.262 124 Q C -0.327 175.631 176.000 -0.071 0.000 0.961 124 Q CA -0.628 55.171 55.803 -0.007 0.000 0.882 124 Q CB 1.059 29.781 28.738 -0.028 0.000 1.264 124 Q HN 0.151 nan 8.270 nan 0.000 0.446 125 K N 0.000 120.409 120.400 0.016 0.000 2.780 125 K HA 0.000 4.321 4.320 0.001 0.000 0.191 125 K CA 0.000 56.293 56.287 0.009 0.000 0.838 125 K CB 0.000 32.529 32.500 0.049 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543