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 3i22_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 Q N 1.264 121.060 119.800 -0.006 0.000 2.137 2 Q HA 0.154 4.494 4.340 -0.000 0.000 0.198 2 Q C 0.585 176.561 176.000 -0.039 0.000 0.960 2 Q CA 1.385 57.177 55.803 -0.018 0.000 0.847 2 Q CB -0.366 28.363 28.738 -0.014 0.000 0.915 2 Q HN 1.282 nan 8.270 nan 0.000 0.448 3 V N -0.099 119.791 119.914 -0.040 0.000 4.013 3 V HA -0.251 3.869 4.120 -0.000 0.000 0.497 3 V C 0.062 176.088 176.094 -0.114 0.000 1.093 3 V CA 0.151 62.411 62.300 -0.066 0.000 2.008 3 V CB -1.325 30.465 31.823 -0.056 0.000 2.214 3 V HN 0.140 nan 8.190 nan 0.000 0.506 4 I N 5.130 125.598 120.570 -0.171 0.000 2.677 4 I HA 0.566 4.736 4.170 -0.000 0.000 0.305 4 I C 0.771 176.724 176.117 -0.273 0.000 0.988 4 I CA -0.875 60.271 61.300 -0.256 0.000 1.260 4 I CB 1.336 39.088 38.000 -0.413 0.000 1.410 4 I HN 0.626 nan 8.210 nan 0.000 0.523 5 L N 3.293 124.362 121.223 -0.257 0.000 2.454 5 L HA 0.248 4.588 4.340 -0.000 0.000 0.256 5 L C 0.267 177.016 176.870 -0.202 0.000 1.136 5 L CA -0.403 54.316 54.840 -0.202 0.000 0.804 5 L CB 0.584 42.552 42.059 -0.152 0.000 1.181 5 L HN 0.488 nan 8.230 nan 0.000 0.469 6 L N -0.677 120.467 121.223 -0.130 0.000 3.086 6 L HA 0.276 4.616 4.340 -0.000 0.000 0.274 6 L C -0.050 176.789 176.870 -0.052 0.000 1.184 6 L CA 0.553 55.349 54.840 -0.074 0.000 1.002 6 L CB 0.117 42.148 42.059 -0.047 0.000 1.383 6 L HN 0.548 nan 8.230 nan 0.000 0.582 7 D N -1.297 119.064 120.400 -0.064 0.000 3.389 7 D HA 0.258 4.898 4.640 -0.000 0.000 0.214 7 D C 0.863 177.138 176.300 -0.041 0.000 1.412 7 D CA 0.071 54.045 54.000 -0.043 0.000 1.099 7 D CB 0.620 41.396 40.800 -0.041 0.000 1.232 7 D HN -0.089 nan 8.370 nan 0.000 0.604 8 K N -0.436 119.947 120.400 -0.028 0.000 2.424 8 K HA 0.453 4.773 4.320 -0.000 0.000 0.198 8 K C 0.123 176.713 176.600 -0.016 0.000 1.190 8 K CA -0.100 56.174 56.287 -0.021 0.000 0.935 8 K CB 0.360 32.855 32.500 -0.008 0.000 1.087 8 K HN 0.136 nan 8.250 nan 0.000 0.524 9 V N 0.607 120.518 119.914 -0.004 0.000 3.692 9 V HA -0.248 3.872 4.120 -0.000 0.000 0.526 9 V C 1.434 177.555 176.094 0.045 0.000 0.682 9 V CA 0.183 62.494 62.300 0.017 0.000 2.085 9 V CB -1.418 30.381 31.823 -0.039 0.000 2.493 9 V HN 0.678 nan 8.190 nan 0.000 0.516 10 A N 2.955 125.831 122.820 0.093 0.000 3.185 10 A HA -0.050 4.270 4.320 -0.000 0.000 0.161 10 A C 1.101 178.722 177.584 0.062 0.000 0.867 10 A CA 1.638 53.729 52.037 0.091 0.000 1.131 10 A CB -0.389 18.690 19.000 0.132 0.000 0.830 10 A HN 1.024 nan 8.150 nan 0.000 0.548 11 N N 0.177 118.920 118.700 0.071 0.000 2.375 11 N HA 0.299 5.039 4.740 -0.000 0.000 0.220 11 N C -1.125 174.410 175.510 0.041 0.000 1.170 11 N CA 0.388 53.467 53.050 0.047 0.000 0.833 11 N CB -0.259 38.254 38.487 0.043 0.000 1.069 11 N HN 0.486 nan 8.380 nan 0.000 0.479 12 L N -4.423 116.821 121.223 0.035 0.000 2.643 12 L HA 0.669 5.009 4.340 -0.000 0.000 0.256 12 L C -0.141 176.725 176.870 -0.006 0.000 0.931 12 L CA -0.996 53.855 54.840 0.017 0.000 0.895 12 L CB 0.990 43.067 42.059 0.029 0.000 1.430 12 L HN -0.003 nan 8.230 nan 0.000 0.419 13 G N 0.871 109.660 108.800 -0.017 0.000 2.767 13 G HA2 0.219 4.179 3.960 -0.000 0.000 0.686 13 G HA3 0.219 4.179 3.960 -0.000 0.000 0.686 13 G C -0.490 174.391 174.900 -0.031 0.000 1.213 13 G CA -0.294 44.785 45.100 -0.035 0.000 0.803 13 G HN 1.022 nan 8.290 nan 0.000 0.603 14 S N 2.619 118.297 115.700 -0.036 0.000 2.652 14 S HA 0.540 5.010 4.470 -0.000 0.000 0.252 14 S C 0.344 174.922 174.600 -0.038 0.000 1.219 14 S CA -0.579 57.603 58.200 -0.030 0.000 1.151 14 S CB 0.794 63.982 63.200 -0.020 0.000 1.080 14 S HN 1.597 nan 8.310 nan 0.000 0.481 15 L N 1.765 122.964 121.223 -0.041 0.000 3.634 15 L HA -0.182 4.158 4.340 -0.000 0.000 0.647 15 L C 0.922 177.758 176.870 -0.057 0.000 1.199 15 L CA 1.278 56.093 54.840 -0.042 0.000 1.027 15 L CB -2.458 39.586 42.059 -0.026 0.000 1.511 15 L HN 1.163 nan 8.230 nan 0.000 0.855 16 G N 0.274 109.019 108.800 -0.092 0.000 2.452 16 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.275 16 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.275 16 G C -0.116 174.703 174.900 -0.136 0.000 1.131 16 G CA 0.118 45.133 45.100 -0.143 0.000 1.031 16 G HN 0.556 nan 8.290 nan 0.000 0.511 17 D N -0.379 119.944 120.400 -0.128 0.000 2.340 17 D HA 0.448 5.088 4.640 -0.000 0.000 0.240 17 D C 0.234 176.463 176.300 -0.119 0.000 1.001 17 D CA -0.395 53.544 54.000 -0.102 0.000 0.888 17 D CB 1.207 41.966 40.800 -0.068 0.000 1.310 17 D HN 0.270 nan 8.370 nan 0.000 0.474 18 Q N 1.517 121.261 119.800 -0.093 0.000 2.406 18 Q HA 0.397 4.737 4.340 -0.000 0.000 0.242 18 Q C -0.880 175.086 176.000 -0.056 0.000 1.036 18 Q CA -0.536 55.218 55.803 -0.082 0.000 0.904 18 Q CB 0.566 29.267 28.738 -0.061 0.000 1.244 18 Q HN 0.402 nan 8.270 nan 0.000 0.478 19 V N 1.281 121.160 119.914 -0.059 0.000 2.667 19 V HA 0.476 4.596 4.120 -0.000 0.000 0.308 19 V C -0.293 175.784 176.094 -0.028 0.000 1.048 19 V CA -1.119 61.158 62.300 -0.038 0.000 0.928 19 V CB 1.799 33.599 31.823 -0.039 0.000 1.004 19 V HN 0.735 nan 8.190 nan 0.000 0.444 20 N N 2.275 120.969 118.700 -0.010 0.000 2.401 20 N HA 0.412 5.152 4.740 -0.000 0.000 0.255 20 N C -0.956 174.565 175.510 0.018 0.000 1.110 20 N CA -0.086 52.965 53.050 0.001 0.000 0.949 20 N CB 1.516 40.006 38.487 0.006 0.000 1.110 20 N HN 0.697 nan 8.380 nan 0.000 0.490 21 V N 3.320 123.248 119.914 0.024 0.000 3.113 21 V HA 0.462 4.582 4.120 -0.000 0.000 0.316 21 V C -0.746 175.388 176.094 0.067 0.000 1.125 21 V CA -0.818 61.520 62.300 0.063 0.000 1.026 21 V CB 2.150 34.013 31.823 0.067 0.000 1.080 21 V HN 0.663 nan 8.190 nan 0.000 0.444 22 K N 2.350 122.808 120.400 0.097 0.000 2.095 22 K HA 0.711 5.031 4.320 -0.000 0.000 0.252 22 K C 0.539 177.193 176.600 0.089 0.000 0.977 22 K CA 0.085 56.416 56.287 0.074 0.000 0.900 22 K CB 1.556 34.092 32.500 0.058 0.000 1.060 22 K HN 0.670 nan 8.250 nan 0.000 0.449 23 A N 1.939 124.796 122.820 0.063 0.000 2.259 23 A HA -0.041 4.279 4.320 -0.000 0.000 0.212 23 A C 1.510 179.142 177.584 0.079 0.000 1.178 23 A CA 1.440 53.514 52.037 0.062 0.000 0.734 23 A CB -1.054 17.971 19.000 0.042 0.000 0.774 23 A HN 0.954 nan 8.150 nan 0.000 0.481 24 G N -1.450 107.407 108.800 0.095 0.000 2.655 24 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.217 24 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.217 24 G C 1.303 176.312 174.900 0.183 0.000 1.279 24 G CA 0.686 45.845 45.100 0.098 0.000 0.870 24 G HN 0.285 nan 8.290 nan 0.000 0.560 25 Y N 2.026 122.358 120.300 0.054 0.000 2.024 25 Y HA -0.225 4.325 4.550 0.000 0.000 0.257 25 Y C 2.164 178.145 175.900 0.137 0.000 1.233 25 Y CA 0.553 58.713 58.100 0.100 0.000 1.087 25 Y CB -1.048 37.459 38.460 0.079 0.000 0.905 25 Y HN 0.290 nan 8.280 nan 0.000 0.503 26 A N -0.506 122.467 122.820 0.254 0.000 2.371 26 A HA 0.459 4.779 4.320 -0.000 0.000 0.257 26 A C 0.968 178.618 177.584 0.109 0.000 1.089 26 A CA 0.297 52.402 52.037 0.112 0.000 0.794 26 A CB 0.164 19.188 19.000 0.041 0.000 1.029 26 A HN 0.493 nan 8.150 nan 0.000 0.488 27 R N -0.249 120.295 120.500 0.074 0.000 3.770 27 R HA -0.175 4.165 4.340 -0.000 0.000 0.305 27 R C 0.184 176.535 176.300 0.085 0.000 1.184 27 R CA 1.939 58.077 56.100 0.062 0.000 0.823 27 R CB -2.306 28.024 30.300 0.050 0.000 1.285 27 R HN 1.008 nan 8.270 nan 0.000 0.499 28 N N -3.896 114.882 118.700 0.130 0.000 1.944 28 N HA 0.117 4.857 4.740 -0.000 0.000 0.255 28 N C 0.260 175.921 175.510 0.252 0.000 1.272 28 N CA 0.517 53.660 53.050 0.154 0.000 0.783 28 N CB 0.218 38.789 38.487 0.140 0.000 1.379 28 N HN 0.087 nan 8.380 nan 0.000 0.517 29 F N 0.807 120.817 119.950 0.101 0.000 1.901 29 F HA 0.394 4.921 4.527 -0.000 0.000 0.239 29 F C 0.905 176.748 175.800 0.073 0.000 1.133 29 F CA -0.096 57.973 58.000 0.115 0.000 1.271 29 F CB -0.251 38.876 39.000 0.212 0.000 1.652 29 F HN -0.238 nan 8.300 nan 0.000 0.543 30 L N 0.485 121.730 121.223 0.037 0.000 2.263 30 L HA -0.186 4.154 4.340 -0.000 0.000 0.216 30 L C 1.789 178.551 176.870 -0.180 0.000 1.111 30 L CA 1.110 55.829 54.840 -0.201 0.000 0.773 30 L CB -0.683 41.261 42.059 -0.191 0.000 0.906 30 L HN 0.211 nan 8.230 nan 0.000 0.439 31 V N -0.834 119.025 119.914 -0.092 0.000 2.521 31 V HA 0.005 4.125 4.120 -0.000 0.000 0.239 31 V C -0.486 175.563 176.094 -0.074 0.000 1.053 31 V CA 0.822 63.081 62.300 -0.068 0.000 1.073 31 V CB -0.986 30.825 31.823 -0.019 0.000 0.746 31 V HN 0.266 nan 8.190 nan 0.000 0.476 32 P HA -0.120 nan 4.420 nan 0.000 0.222 32 P C 1.211 178.459 177.300 -0.088 0.000 1.147 32 P CA 1.044 64.119 63.100 -0.041 0.000 0.790 32 P CB 0.081 31.784 31.700 0.005 0.000 0.780 33 Q N -0.215 119.469 119.800 -0.194 0.000 2.204 33 Q HA 0.335 4.675 4.340 -0.000 0.000 0.209 33 Q C 0.531 176.399 176.000 -0.220 0.000 0.861 33 Q CA 0.003 55.653 55.803 -0.255 0.000 0.971 33 Q CB -0.999 27.413 28.738 -0.543 0.000 1.095 33 Q HN 0.097 nan 8.270 nan 0.000 0.486 34 G N 1.792 110.500 108.800 -0.154 0.000 2.352 34 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.283 34 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.283 34 G C 0.349 175.168 174.900 -0.136 0.000 0.946 34 G CA 0.710 45.744 45.100 -0.110 0.000 1.317 34 G HN 0.315 nan 8.290 nan 0.000 0.478 35 K N -0.869 119.425 120.400 -0.175 0.000 2.491 35 K HA 0.580 4.900 4.320 -0.000 0.000 0.211 35 K C 0.721 177.229 176.600 -0.154 0.000 1.210 35 K CA 0.845 57.024 56.287 -0.179 0.000 1.003 35 K CB 1.401 33.738 32.500 -0.271 0.000 1.009 35 K HN 1.369 nan 8.250 nan 0.000 0.577 36 A N 0.555 123.292 122.820 -0.139 0.000 2.586 36 A HA 0.521 4.841 4.320 -0.000 0.000 0.291 36 A C -1.738 175.788 177.584 -0.096 0.000 1.062 36 A CA -0.598 51.357 52.037 -0.137 0.000 0.666 36 A CB 1.476 20.378 19.000 -0.163 0.000 1.281 36 A HN -0.101 nan 8.150 nan 0.000 0.421 37 V N 1.176 121.028 119.914 -0.104 0.000 2.555 37 V HA 0.763 4.883 4.120 -0.000 0.000 0.302 37 V C -2.743 173.326 176.094 -0.041 0.000 1.038 37 V CA -2.442 59.835 62.300 -0.038 0.000 0.887 37 V CB 2.008 33.845 31.823 0.024 0.000 0.991 37 V HN 0.702 nan 8.190 nan 0.000 0.434 38 P HA 0.179 nan 4.420 nan 0.000 0.267 38 P C -0.368 176.944 177.300 0.019 0.000 1.209 38 P CA 0.105 63.207 63.100 0.004 0.000 0.763 38 P CB 0.693 32.404 31.700 0.018 0.000 0.816 39 A N 3.289 126.112 122.820 0.005 0.000 3.092 39 A HA 0.077 4.397 4.320 -0.000 0.000 0.278 39 A C 1.331 178.941 177.584 0.043 0.000 1.956 39 A CA 0.329 52.379 52.037 0.021 0.000 1.501 39 A CB -1.335 17.666 19.000 0.001 0.000 0.977 39 A HN 0.584 nan 8.150 nan 0.000 0.607 40 T N -2.022 112.571 114.554 0.065 0.000 3.194 40 T HA 0.120 4.470 4.350 -0.000 0.000 0.251 40 T C 1.067 175.805 174.700 0.062 0.000 1.132 40 T CA 0.480 62.614 62.100 0.057 0.000 1.028 40 T CB -0.492 68.410 68.868 0.057 0.000 0.976 40 T HN 0.742 nan 8.240 nan 0.000 0.535 41 K N 0.129 120.575 120.400 0.077 0.000 4.770 41 K HA -0.353 3.967 4.320 -0.000 0.000 0.417 41 K C 1.502 178.150 176.600 0.081 0.000 0.474 41 K CA 1.989 58.321 56.287 0.074 0.000 1.797 41 K CB -1.418 31.111 32.500 0.049 0.000 1.001 41 K HN 0.464 nan 8.250 nan 0.000 0.567 42 K N 0.953 121.393 120.400 0.067 0.000 2.103 42 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 42 K C 1.367 178.017 176.600 0.082 0.000 1.048 42 K CA 2.059 58.379 56.287 0.055 0.000 0.930 42 K CB 0.005 32.525 32.500 0.034 0.000 0.716 42 K HN 0.258 nan 8.250 nan 0.000 0.444 43 N N 1.247 120.031 118.700 0.141 0.000 2.278 43 N HA -0.076 4.664 4.740 -0.000 0.000 0.181 43 N C 1.946 177.691 175.510 0.391 0.000 1.023 43 N CA 1.252 54.448 53.050 0.242 0.000 0.862 43 N CB -0.334 38.386 38.487 0.388 0.000 1.003 43 N HN 0.419 nan 8.380 nan 0.000 0.431 44 I N 0.076 120.844 120.570 0.330 0.000 2.502 44 I HA -0.195 3.975 4.170 -0.000 0.000 0.258 44 I C 2.049 178.295 176.117 0.216 0.000 1.172 44 I CA 1.600 63.075 61.300 0.291 0.000 1.430 44 I CB -0.056 38.028 38.000 0.140 0.000 1.086 44 I HN -0.060 nan 8.210 nan 0.000 0.440 45 E N 1.740 122.035 120.200 0.157 0.000 2.016 45 E HA -0.211 4.139 4.350 -0.000 0.000 0.190 45 E C 1.588 178.252 176.600 0.107 0.000 0.985 45 E CA 1.370 57.837 56.400 0.112 0.000 0.802 45 E CB -0.452 29.303 29.700 0.092 0.000 0.762 45 E HN 0.594 nan 8.360 nan 0.000 0.448 46 F N -0.159 119.725 119.950 -0.110 0.000 2.703 46 F HA 0.130 4.657 4.527 -0.000 0.000 0.299 46 F C -0.010 175.535 175.800 -0.424 0.000 1.229 46 F CA -0.070 57.781 58.000 -0.249 0.000 1.430 46 F CB 0.076 38.883 39.000 -0.321 0.000 1.053 46 F HN 0.035 nan 8.300 nan 0.000 0.513 47 F N -1.048 118.849 119.950 -0.088 0.000 1.965 47 F HA 0.160 4.687 4.527 -0.000 0.000 0.237 47 F C 0.953 176.688 175.800 -0.108 0.000 1.132 47 F CA -0.350 57.575 58.000 -0.125 0.000 1.272 47 F CB -0.895 38.076 39.000 -0.048 0.000 1.657 47 F HN -0.442 nan 8.300 nan 0.000 0.525 48 E N 1.310 121.620 120.200 0.183 0.000 2.900 48 E HA 0.194 4.544 4.350 -0.000 0.000 0.259 48 E C 0.368 176.975 176.600 0.012 0.000 0.918 48 E CA 1.254 57.693 56.400 0.065 0.000 0.960 48 E CB 0.409 30.144 29.700 0.057 0.000 0.908 48 E HN 0.571 nan 8.360 nan 0.000 0.511 49 A N 4.252 127.068 122.820 -0.006 0.000 3.192 49 A HA -0.096 4.224 4.320 -0.000 0.000 0.202 49 A C 1.349 178.917 177.584 -0.027 0.000 2.533 49 A CA 0.532 52.562 52.037 -0.012 0.000 1.618 49 A CB -0.816 18.177 19.000 -0.012 0.000 0.270 49 A HN 0.573 nan 8.150 nan 0.000 0.555 50 R N 0.745 121.220 120.500 -0.042 0.000 2.090 50 R HA 0.123 4.463 4.340 -0.000 0.000 0.228 50 R C 2.068 178.353 176.300 -0.025 0.000 1.110 50 R CA 1.701 57.771 56.100 -0.051 0.000 0.973 50 R CB -0.265 29.993 30.300 -0.070 0.000 0.869 50 R HN 0.598 nan 8.270 nan 0.000 0.440 51 R N -0.835 119.657 120.500 -0.012 0.000 2.249 51 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 51 R C 1.000 177.294 176.300 -0.009 0.000 1.121 51 R CA 1.181 57.276 56.100 -0.009 0.000 0.997 51 R CB 0.079 30.375 30.300 -0.007 0.000 0.867 51 R HN 0.190 nan 8.270 nan 0.000 0.465 52 A N -0.434 122.379 122.820 -0.010 0.000 2.628 52 A HA 0.106 4.426 4.320 -0.000 0.000 0.267 52 A C 1.165 178.742 177.584 -0.011 0.000 1.159 52 A CA -0.453 51.579 52.037 -0.008 0.000 0.972 52 A CB 0.506 19.503 19.000 -0.004 0.000 1.211 52 A HN 0.037 nan 8.150 nan 0.000 0.576 53 E N 0.469 120.658 120.200 -0.018 0.000 2.611 53 E HA 0.045 4.395 4.350 -0.000 0.000 0.284 53 E C 1.569 178.158 176.600 -0.019 0.000 0.800 53 E CA 0.996 57.383 56.400 -0.022 0.000 1.264 53 E CB -0.334 29.342 29.700 -0.040 0.000 1.735 53 E HN 0.456 nan 8.360 nan 0.000 0.526 54 L N 1.123 122.331 121.223 -0.026 0.000 2.551 54 L HA -0.006 4.334 4.340 -0.000 0.000 0.230 54 L C 1.944 178.807 176.870 -0.011 0.000 1.163 54 L CA 1.610 56.439 54.840 -0.018 0.000 0.826 54 L CB -1.021 41.024 42.059 -0.024 0.000 0.943 54 L HN 0.192 nan 8.230 nan 0.000 0.452 55 E N 1.305 121.498 120.200 -0.011 0.000 2.011 55 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 55 E C 2.172 178.770 176.600 -0.003 0.000 0.980 55 E CA 1.323 57.719 56.400 -0.007 0.000 0.814 55 E CB -0.369 29.327 29.700 -0.008 0.000 0.775 55 E HN 0.374 nan 8.360 nan 0.000 0.454 56 A N 0.309 123.128 122.820 -0.003 0.000 2.169 56 A HA -0.014 4.306 4.320 -0.000 0.000 0.212 56 A C 1.773 179.357 177.584 0.001 0.000 1.153 56 A CA 1.222 53.259 52.037 -0.000 0.000 0.756 56 A CB -0.471 18.529 19.000 -0.000 0.000 0.813 56 A HN 0.303 nan 8.150 nan 0.000 0.471 57 K N -1.120 119.279 120.400 -0.001 0.000 2.487 57 K HA 0.213 4.533 4.320 -0.000 0.000 0.192 57 K C 1.045 177.646 176.600 0.002 0.000 1.027 57 K CA 0.821 57.108 56.287 0.000 0.000 1.054 57 K CB -0.131 32.367 32.500 -0.002 0.000 0.824 57 K HN 0.261 nan 8.250 nan 0.000 0.510 58 L N -0.180 121.045 121.223 0.004 0.000 2.433 58 L HA 0.424 4.764 4.340 -0.000 0.000 0.200 58 L C 2.188 179.065 176.870 0.011 0.000 1.059 58 L CA 1.168 56.012 54.840 0.007 0.000 0.835 58 L CB -0.486 41.577 42.059 0.007 0.000 1.076 58 L HN 0.177 nan 8.230 nan 0.000 0.481 59 A N -0.692 122.135 122.820 0.011 0.000 1.978 59 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 59 A C 1.233 178.825 177.584 0.013 0.000 1.170 59 A CA 1.542 53.588 52.037 0.015 0.000 0.636 59 A CB -0.444 18.564 19.000 0.013 0.000 0.810 59 A HN 0.441 nan 8.150 nan 0.000 0.448 60 E N -1.468 118.738 120.200 0.009 0.000 2.663 60 E HA 0.411 4.761 4.350 -0.000 0.000 0.240 60 E C 0.210 176.813 176.600 0.005 0.000 1.227 60 E CA 0.219 56.623 56.400 0.007 0.000 1.528 60 E CB 0.839 30.542 29.700 0.005 0.000 1.472 60 E HN 0.202 nan 8.360 nan 0.000 0.433 61 V N -0.692 119.226 119.914 0.006 0.000 3.417 61 V HA 0.031 4.151 4.120 -0.000 0.000 0.196 61 V C -0.050 176.045 176.094 0.002 0.000 1.508 61 V CA 0.549 62.851 62.300 0.004 0.000 1.178 61 V CB -0.001 31.825 31.823 0.004 0.000 1.135 61 V HN 0.339 nan 8.190 nan 0.000 0.526 62 L N 0.098 121.324 121.223 0.006 0.000 2.694 62 L HA 0.778 5.118 4.340 -0.000 0.000 0.228 62 L C 2.023 178.898 176.870 0.009 0.000 1.048 62 L CA 1.442 56.284 54.840 0.004 0.000 0.887 62 L CB -0.708 41.358 42.059 0.012 0.000 1.265 62 L HN 0.092 nan 8.230 nan 0.000 0.492 63 A N 0.598 123.433 122.820 0.025 0.000 2.255 63 A HA 0.503 4.823 4.320 -0.000 0.000 0.206 63 A C 2.025 179.626 177.584 0.028 0.000 1.193 63 A CA 1.039 53.102 52.037 0.043 0.000 0.794 63 A CB -0.721 18.305 19.000 0.043 0.000 0.794 63 A HN 0.523 nan 8.150 nan 0.000 0.481 64 A N -1.195 121.631 122.820 0.010 0.000 2.303 64 A HA 0.559 4.879 4.320 -0.000 0.000 0.217 64 A C 2.054 179.632 177.584 -0.011 0.000 1.205 64 A CA 0.905 52.945 52.037 0.004 0.000 0.875 64 A CB -0.402 18.600 19.000 0.003 0.000 0.910 64 A HN 0.833 nan 8.150 nan 0.000 0.501 65 A N 0.635 123.435 122.820 -0.033 0.000 2.032 65 A HA -0.183 4.137 4.320 -0.000 0.000 0.221 65 A C 1.080 178.630 177.584 -0.058 0.000 1.165 65 A CA 1.053 53.052 52.037 -0.062 0.000 0.645 65 A CB -1.020 17.907 19.000 -0.122 0.000 0.807 65 A HN 0.720 nan 8.150 nan 0.000 0.453 66 N N -0.603 118.074 118.700 -0.040 0.000 2.843 66 N HA -0.062 4.678 4.740 -0.000 0.000 0.303 66 N C 0.031 175.549 175.510 0.014 0.000 1.092 66 N CA 0.122 53.175 53.050 0.005 0.000 0.802 66 N CB -0.766 37.736 38.487 0.026 0.000 0.984 66 N HN 1.640 nan 8.380 nan 0.000 0.595 67 A N 1.384 124.210 122.820 0.009 0.000 2.436 67 A HA -0.184 4.136 4.320 -0.000 0.000 0.686 67 A C 0.246 177.846 177.584 0.028 0.000 0.139 67 A CA 0.251 52.320 52.037 0.052 0.000 0.025 67 A CB -0.198 18.864 19.000 0.103 0.000 3.974 67 A HN 0.706 nan 8.150 nan 0.000 0.548 68 R N 1.614 122.147 120.500 0.054 0.000 3.956 68 R HA 0.450 4.790 4.340 -0.000 0.000 0.237 68 R C 1.143 177.482 176.300 0.065 0.000 1.552 68 R CA 0.683 56.814 56.100 0.052 0.000 1.529 68 R CB -0.744 29.599 30.300 0.072 0.000 1.376 68 R HN 1.408 nan 8.270 nan 0.000 0.733 69 A N 1.545 124.395 122.820 0.050 0.000 2.206 69 A HA -0.004 4.316 4.320 -0.000 0.000 0.211 69 A C 1.468 179.073 177.584 0.035 0.000 1.158 69 A CA 0.494 52.559 52.037 0.046 0.000 0.761 69 A CB 0.089 19.109 19.000 0.033 0.000 0.801 69 A HN 0.513 nan 8.150 nan 0.000 0.473 70 E N 0.290 120.508 120.200 0.031 0.000 2.158 70 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 70 E C -0.148 176.468 176.600 0.027 0.000 0.982 70 E CA 0.807 57.222 56.400 0.024 0.000 0.823 70 E CB -0.008 29.703 29.700 0.018 0.000 0.766 70 E HN 0.443 nan 8.360 nan 0.000 0.468 71 K N 0.428 120.849 120.400 0.035 0.000 2.459 71 K HA 0.275 4.595 4.320 -0.000 0.000 0.218 71 K C 0.002 176.632 176.600 0.049 0.000 1.067 71 K CA -0.044 56.265 56.287 0.036 0.000 1.045 71 K CB 1.087 33.607 32.500 0.034 0.000 1.623 71 K HN -0.070 nan 8.250 nan 0.000 0.509 72 I N -0.370 120.227 120.570 0.045 0.000 4.241 72 I HA -0.024 4.146 4.170 -0.000 0.000 0.407 72 I C 0.720 176.861 176.117 0.040 0.000 0.900 72 I CA 0.317 61.650 61.300 0.054 0.000 1.302 72 I CB 0.058 38.104 38.000 0.077 0.000 2.978 72 I HN 0.350 nan 8.210 nan 0.000 0.874 73 N N 2.228 120.946 118.700 0.030 0.000 2.028 73 N HA -0.015 4.725 4.740 -0.000 0.000 0.194 73 N C 1.669 177.191 175.510 0.020 0.000 1.050 73 N CA 2.271 55.334 53.050 0.021 0.000 0.848 73 N CB -0.070 38.427 38.487 0.017 0.000 1.038 73 N HN 0.357 nan 8.380 nan 0.000 0.423 74 A N -0.663 122.168 122.820 0.019 0.000 2.276 74 A HA 0.347 4.667 4.320 -0.000 0.000 0.212 74 A C 0.553 178.150 177.584 0.021 0.000 1.230 74 A CA 0.081 52.128 52.037 0.017 0.000 0.844 74 A CB -0.590 18.419 19.000 0.014 0.000 0.860 74 A HN 0.370 nan 8.150 nan 0.000 0.486 75 L N -2.159 119.080 121.223 0.027 0.000 6.453 75 L HA -0.242 4.098 4.340 -0.000 0.000 0.053 75 L C 0.365 177.252 176.870 0.030 0.000 2.386 75 L CA 1.878 56.738 54.840 0.034 0.000 1.514 75 L CB -0.710 41.369 42.059 0.034 0.000 2.896 75 L HN 0.456 nan 8.230 nan 0.000 1.076 76 E N -0.204 120.011 120.200 0.025 0.000 2.619 76 E HA 0.140 4.490 4.350 -0.000 0.000 0.320 76 E C -0.762 175.846 176.600 0.012 0.000 1.085 76 E CA 0.604 57.013 56.400 0.015 0.000 0.638 76 E CB 0.317 30.024 29.700 0.011 0.000 1.315 76 E HN 0.725 nan 8.360 nan 0.000 0.407 77 T N -1.618 112.943 114.554 0.012 0.000 2.906 77 T HA 0.109 4.459 4.350 -0.000 0.000 0.329 77 T C 0.679 175.383 174.700 0.006 0.000 1.091 77 T CA -0.346 61.762 62.100 0.013 0.000 1.127 77 T CB 0.799 69.674 68.868 0.012 0.000 1.035 77 T HN 0.065 nan 8.240 nan 0.000 0.547 78 V N 4.071 123.991 119.914 0.009 0.000 2.368 78 V HA 0.305 4.425 4.120 -0.000 0.000 0.266 78 V C 1.559 177.653 176.094 0.000 0.000 1.045 78 V CA 0.221 62.521 62.300 -0.000 0.000 0.899 78 V CB 0.671 32.494 31.823 0.000 0.000 1.006 78 V HN 1.240 nan 8.190 nan 0.000 0.470 79 T N 1.958 116.509 114.554 -0.006 0.000 3.023 79 T HA 0.279 4.629 4.350 -0.000 0.000 0.253 79 T C 0.416 175.112 174.700 -0.007 0.000 1.038 79 T CA -0.084 62.013 62.100 -0.004 0.000 0.962 79 T CB 0.146 69.011 68.868 -0.005 0.000 1.018 79 T HN 0.285 nan 8.240 nan 0.000 0.521 80 I N 2.965 123.528 120.570 -0.012 0.000 2.581 80 I HA 0.579 4.749 4.170 -0.000 0.000 0.288 80 I C 0.525 176.637 176.117 -0.008 0.000 1.047 80 I CA -1.646 59.646 61.300 -0.013 0.000 1.374 80 I CB 0.549 38.536 38.000 -0.021 0.000 1.423 80 I HN 0.325 nan 8.210 nan 0.000 0.549 81 A N 5.068 127.885 122.820 -0.004 0.000 2.545 81 A HA 0.171 4.491 4.320 -0.000 0.000 0.253 81 A C 1.119 178.705 177.584 0.003 0.000 1.074 81 A CA 0.947 52.985 52.037 0.002 0.000 0.760 81 A CB -0.166 18.836 19.000 0.003 0.000 1.005 81 A HN 0.884 nan 8.150 nan 0.000 0.506 82 S N 2.103 117.809 115.700 0.010 0.000 2.460 82 S HA 0.142 4.612 4.470 -0.000 0.000 0.226 82 S C 0.726 175.345 174.600 0.032 0.000 1.057 82 S CA 0.906 59.114 58.200 0.013 0.000 0.948 82 S CB -0.536 62.673 63.200 0.016 0.000 0.822 82 S HN 1.212 nan 8.310 nan 0.000 0.512 83 K N -1.058 119.365 120.400 0.037 0.000 3.761 83 K HA -0.148 4.172 4.320 -0.000 0.000 0.608 83 K C -0.123 176.517 176.600 0.067 0.000 2.573 83 K CA 0.420 56.739 56.287 0.053 0.000 1.978 83 K CB -1.351 31.186 32.500 0.062 0.000 2.706 83 K HN 0.314 nan 8.250 nan 0.000 0.171 84 A N 2.461 125.327 122.820 0.077 0.000 1.878 84 A HA 0.694 5.014 4.320 -0.000 0.000 0.188 84 A C 1.034 178.684 177.584 0.110 0.000 2.104 84 A CA 1.481 53.559 52.037 0.070 0.000 1.140 84 A CB -0.454 18.572 19.000 0.043 0.000 1.057 84 A HN 2.273 nan 8.150 nan 0.000 0.646 85 G N 0.680 109.547 108.800 0.112 0.000 2.855 85 G HA2 0.084 4.044 3.960 -0.000 0.000 0.352 85 G HA3 0.084 4.044 3.960 -0.000 0.000 0.352 85 G C 0.123 175.082 174.900 0.100 0.000 1.415 85 G CA 0.653 45.855 45.100 0.170 0.000 0.871 85 G HN 2.188 nan 8.290 nan 0.000 0.543 86 D N -0.333 120.150 120.400 0.140 0.000 2.839 86 D HA -0.278 4.362 4.640 -0.000 0.000 0.229 86 D C 0.596 176.892 176.300 -0.007 0.000 1.170 86 D CA 1.876 55.898 54.000 0.037 0.000 0.698 86 D CB -1.052 39.682 40.800 -0.110 0.000 1.067 86 D HN 1.677 nan 8.370 nan 0.000 0.422 87 E N -1.906 118.303 120.200 0.015 0.000 2.320 87 E HA -0.167 4.183 4.350 -0.000 0.000 0.234 87 E C 0.729 177.320 176.600 -0.014 0.000 1.183 87 E CA 1.312 57.714 56.400 0.004 0.000 0.713 87 E CB -1.640 28.062 29.700 0.004 0.000 1.226 87 E HN 0.876 nan 8.360 nan 0.000 0.382 88 G N -0.768 108.020 108.800 -0.020 0.000 2.927 88 G HA2 0.110 4.070 3.960 -0.000 0.000 0.111 88 G HA3 0.110 4.070 3.960 -0.000 0.000 0.111 88 G C 0.477 175.361 174.900 -0.028 0.000 1.198 88 G CA -0.005 45.076 45.100 -0.032 0.000 1.382 88 G HN -0.009 nan 8.290 nan 0.000 0.663 89 K N -0.332 120.036 120.400 -0.052 0.000 2.027 89 K HA 0.561 4.881 4.320 -0.000 0.000 0.215 89 K C 1.146 177.736 176.600 -0.016 0.000 1.027 89 K CA 0.414 56.682 56.287 -0.032 0.000 0.967 89 K CB -0.676 31.797 32.500 -0.045 0.000 0.867 89 K HN 0.349 nan 8.250 nan 0.000 0.449 90 L N -3.237 117.958 121.223 -0.046 0.000 3.317 90 L HA 0.242 4.582 4.340 -0.000 0.000 0.224 90 L C -0.256 176.596 176.870 -0.030 0.000 1.944 90 L CA -0.408 54.446 54.840 0.023 0.000 1.937 90 L CB 0.855 42.950 42.059 0.058 0.000 1.936 90 L HN 0.147 nan 8.230 nan 0.000 0.556 91 F N -0.862 119.093 119.950 0.009 0.000 2.953 91 F HA 0.523 5.050 4.527 -0.000 0.000 0.382 91 F C 0.374 176.177 175.800 0.006 0.000 0.965 91 F CA 0.435 58.440 58.000 0.007 0.000 1.081 91 F CB 1.624 40.627 39.000 0.005 0.000 1.132 91 F HN 0.464 nan 8.300 nan 0.000 0.567 92 G N -0.066 108.829 108.800 0.160 0.000 2.398 92 G HA2 0.295 4.255 3.960 -0.000 0.000 0.251 92 G HA3 0.295 4.255 3.960 -0.000 0.000 0.251 92 G C -1.326 173.613 174.900 0.066 0.000 1.277 92 G CA -0.279 44.880 45.100 0.099 0.000 0.927 92 G HN 0.271 nan 8.290 nan 0.000 0.477 93 S N 0.264 115.993 115.700 0.049 0.000 2.489 93 S HA 0.553 5.023 4.470 -0.000 0.000 0.277 93 S C 0.969 175.583 174.600 0.024 0.000 1.230 93 S CA -0.692 57.527 58.200 0.030 0.000 1.053 93 S CB 1.194 64.408 63.200 0.024 0.000 0.955 93 S HN 0.655 nan 8.310 nan 0.000 0.488 94 I N 1.852 122.430 120.570 0.014 0.000 3.793 94 I HA 0.237 4.407 4.170 -0.000 0.000 0.315 94 I C 1.691 177.808 176.117 0.001 0.000 1.275 94 I CA 0.765 62.069 61.300 0.006 0.000 1.214 94 I CB -1.857 36.143 38.000 0.000 0.000 1.018 94 I HN 1.065 nan 8.210 nan 0.000 0.439 95 G N 2.243 111.044 108.800 0.003 0.000 3.298 95 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 95 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 95 G C 0.586 175.485 174.900 -0.002 0.000 1.681 95 G CA 0.267 45.368 45.100 0.002 0.000 1.094 95 G HN 0.359 nan 8.290 nan 0.000 0.575 96 T N -2.331 112.219 114.554 -0.006 0.000 3.532 96 T HA 0.746 5.096 4.350 -0.000 0.000 0.241 96 T C -0.106 174.584 174.700 -0.018 0.000 1.238 96 T CA 0.246 62.341 62.100 -0.009 0.000 1.405 96 T CB 0.476 69.340 68.868 -0.005 0.000 0.971 96 T HN 0.926 nan 8.240 nan 0.000 0.640 97 R N 0.891 121.377 120.500 -0.023 0.000 3.963 97 R HA 0.321 4.661 4.340 -0.000 0.000 0.314 97 R C -2.091 174.192 176.300 -0.030 0.000 0.853 97 R CA -0.224 55.858 56.100 -0.029 0.000 1.136 97 R CB 0.305 30.591 30.300 -0.024 0.000 1.382 97 R HN 0.292 nan 8.270 nan 0.000 0.465 98 D N 3.701 124.077 120.400 -0.041 0.000 3.554 98 D HA 0.036 4.676 4.640 -0.000 0.000 0.120 98 D C -0.447 175.813 176.300 -0.067 0.000 0.818 98 D CA 0.145 54.119 54.000 -0.043 0.000 2.049 98 D CB 0.094 40.877 40.800 -0.028 0.000 0.392 98 D HN 0.295 nan 8.370 nan 0.000 0.914 99 I N -0.682 119.841 120.570 -0.079 0.000 2.926 99 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 99 I C 0.332 176.396 176.117 -0.089 0.000 0.901 99 I CA 0.120 61.352 61.300 -0.113 0.000 2.327 99 I CB -0.566 37.364 38.000 -0.116 0.000 1.697 99 I HN 0.194 nan 8.210 nan 0.000 0.450 100 A N 2.190 124.963 122.820 -0.078 0.000 2.273 100 A HA 0.467 4.787 4.320 -0.000 0.000 0.320 100 A C -0.990 176.554 177.584 -0.066 0.000 1.358 100 A CA -0.118 51.882 52.037 -0.062 0.000 0.910 100 A CB 0.089 19.052 19.000 -0.061 0.000 1.159 100 A HN 0.324 nan 8.150 nan 0.000 0.526 101 D N 2.847 123.219 120.400 -0.048 0.000 2.381 101 D HA 0.614 5.254 4.640 -0.000 0.000 0.235 101 D C 0.700 176.980 176.300 -0.034 0.000 1.068 101 D CA 0.189 54.162 54.000 -0.044 0.000 0.832 101 D CB 1.778 42.557 40.800 -0.036 0.000 1.101 101 D HN 0.520 nan 8.370 nan 0.000 0.515 102 A N 2.672 125.469 122.820 -0.038 0.000 2.847 102 A HA 0.092 4.412 4.320 -0.000 0.000 0.194 102 A C 1.440 179.012 177.584 -0.021 0.000 1.893 102 A CA 0.722 52.743 52.037 -0.028 0.000 0.983 102 A CB -0.786 18.196 19.000 -0.031 0.000 1.762 102 A HN 0.671 nan 8.150 nan 0.000 0.802 103 V N -2.664 117.239 119.914 -0.018 0.000 3.570 103 V HA 0.214 4.334 4.120 -0.000 0.000 0.293 103 V C 0.988 177.072 176.094 -0.017 0.000 1.237 103 V CA 1.196 63.488 62.300 -0.014 0.000 1.226 103 V CB -1.525 30.292 31.823 -0.011 0.000 1.028 103 V HN 1.072 nan 8.190 nan 0.000 0.430 104 T N -0.559 113.982 114.554 -0.022 0.000 7.714 104 T HA -0.256 4.094 4.350 -0.000 0.000 0.312 104 T C 0.376 175.062 174.700 -0.023 0.000 1.937 104 T CA 1.855 63.941 62.100 -0.024 0.000 2.886 104 T CB -1.301 67.555 68.868 -0.020 0.000 2.426 104 T HN 2.306 nan 8.240 nan 0.000 1.226 105 A N -1.097 121.711 122.820 -0.021 0.000 2.411 105 A HA 0.725 5.045 4.320 -0.000 0.000 0.303 105 A C -0.227 177.348 177.584 -0.016 0.000 1.038 105 A CA 0.419 52.445 52.037 -0.018 0.000 1.011 105 A CB 0.107 19.098 19.000 -0.015 0.000 1.505 105 A HN 1.300 nan 8.150 nan 0.000 0.380 106 A N 0.843 123.653 122.820 -0.017 0.000 2.973 106 A HA 0.903 5.223 4.320 -0.000 0.000 0.267 106 A C 1.425 179.002 177.584 -0.011 0.000 1.210 106 A CA 0.258 52.288 52.037 -0.013 0.000 0.749 106 A CB -0.456 18.536 19.000 -0.013 0.000 1.373 106 A HN 2.008 nan 8.150 nan 0.000 0.585 107 G N -0.517 108.279 108.800 -0.008 0.000 2.503 107 G HA2 0.052 4.012 3.960 -0.000 0.000 0.221 107 G HA3 0.052 4.012 3.960 -0.000 0.000 0.221 107 G C 0.850 175.747 174.900 -0.005 0.000 1.131 107 G CA 1.861 46.958 45.100 -0.004 0.000 0.756 107 G HN 1.719 nan 8.290 nan 0.000 0.572 108 V N -2.652 117.256 119.914 -0.011 0.000 2.863 108 V HA 0.817 4.937 4.120 -0.000 0.000 0.307 108 V C -0.104 175.976 176.094 -0.023 0.000 1.061 108 V CA -0.958 61.333 62.300 -0.015 0.000 1.024 108 V CB 1.894 33.701 31.823 -0.027 0.000 1.049 108 V HN 0.076 nan 8.190 nan 0.000 0.471 109 E N 1.269 121.455 120.200 -0.023 0.000 2.604 109 E HA 0.701 5.051 4.350 -0.000 0.000 0.201 109 E C -0.966 175.615 176.600 -0.032 0.000 0.728 109 E CA -0.047 56.339 56.400 -0.023 0.000 1.030 109 E CB 1.578 31.271 29.700 -0.011 0.000 1.759 109 E HN 1.011 nan 8.360 nan 0.000 0.377 110 V N -0.976 118.924 119.914 -0.023 0.000 2.378 110 V HA 0.960 5.080 4.120 -0.000 0.000 0.288 110 V C -0.114 175.971 176.094 -0.016 0.000 1.016 110 V CA 0.005 62.290 62.300 -0.025 0.000 0.840 110 V CB 0.421 32.231 31.823 -0.020 0.000 0.994 110 V HN 0.692 nan 8.190 nan 0.000 0.431 111 A N 5.179 127.988 122.820 -0.018 0.000 3.102 111 A HA 0.771 5.091 4.320 -0.000 0.000 0.183 111 A C 0.166 177.746 177.584 -0.006 0.000 0.985 111 A CA -0.526 51.508 52.037 -0.005 0.000 1.237 111 A CB 0.739 19.744 19.000 0.008 0.000 1.856 111 A HN 0.702 nan 8.150 nan 0.000 0.670 112 K N -0.717 119.685 120.400 0.004 0.000 2.270 112 K HA 0.567 4.887 4.320 -0.000 0.000 0.248 112 K C -0.465 176.140 176.600 0.009 0.000 1.076 112 K CA -0.522 55.769 56.287 0.006 0.000 0.957 112 K CB 1.061 33.570 32.500 0.014 0.000 1.400 112 K HN 0.279 nan 8.250 nan 0.000 0.573 113 S N 2.206 117.915 115.700 0.016 0.000 3.697 113 S HA 0.048 4.518 4.470 -0.000 0.000 0.207 113 S C 0.547 175.180 174.600 0.055 0.000 1.459 113 S CA 0.007 58.221 58.200 0.023 0.000 1.122 113 S CB -0.522 62.688 63.200 0.017 0.000 1.311 113 S HN 0.387 nan 8.310 nan 0.000 0.487 114 E N 0.841 121.097 120.200 0.093 0.000 2.150 114 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 114 E C 1.193 177.925 176.600 0.221 0.000 0.985 114 E CA 0.625 57.128 56.400 0.173 0.000 0.814 114 E CB -0.191 29.701 29.700 0.320 0.000 0.752 114 E HN 0.606 nan 8.360 nan 0.000 0.466 115 V N 0.550 120.591 119.914 0.211 0.000 3.503 115 V HA 0.127 4.247 4.120 -0.000 0.000 0.300 115 V C 0.251 176.411 176.094 0.111 0.000 1.099 115 V CA -0.546 61.872 62.300 0.198 0.000 1.117 115 V CB 0.545 32.428 31.823 0.100 0.000 1.122 115 V HN 0.207 nan 8.190 nan 0.000 0.476 116 R N 1.056 121.617 120.500 0.102 0.000 2.869 116 R HA 0.939 5.279 4.340 -0.000 0.000 0.263 116 R C -1.651 174.693 176.300 0.072 0.000 1.066 116 R CA -1.107 55.037 56.100 0.074 0.000 0.960 116 R CB 1.778 32.119 30.300 0.068 0.000 1.221 116 R HN 0.671 nan 8.270 nan 0.000 0.474 117 L N 0.168 121.429 121.223 0.064 0.000 2.705 117 L HA 0.309 4.649 4.340 -0.000 0.000 0.260 117 L C -2.180 174.725 176.870 0.057 0.000 0.921 117 L CA -1.751 53.133 54.840 0.072 0.000 0.948 117 L CB 3.065 45.164 42.059 0.067 0.000 1.427 117 L HN 0.593 nan 8.230 nan 0.000 0.432 118 P HA -0.058 nan 4.420 nan 0.000 0.222 118 P C -0.154 177.167 177.300 0.035 0.000 1.142 118 P CA 1.212 64.337 63.100 0.042 0.000 0.788 118 P CB 0.210 31.933 31.700 0.039 0.000 0.767 119 N N -2.253 116.470 118.700 0.039 0.000 3.100 119 N HA 0.495 5.235 4.740 -0.000 0.000 0.344 119 N C 0.150 175.679 175.510 0.031 0.000 1.413 119 N CA -0.517 52.551 53.050 0.031 0.000 0.752 119 N CB 0.080 38.585 38.487 0.030 0.000 1.519 119 N HN -0.267 nan 8.380 nan 0.000 0.620 120 G N -0.158 108.658 108.800 0.026 0.000 3.506 120 G HA2 0.442 4.402 3.960 -0.000 0.000 0.268 120 G HA3 0.442 4.402 3.960 -0.000 0.000 0.268 120 G C -0.772 174.144 174.900 0.026 0.000 0.959 120 G CA -0.172 44.942 45.100 0.024 0.000 1.823 120 G HN 0.458 nan 8.290 nan 0.000 0.615 121 V N 1.068 121.001 119.914 0.030 0.000 3.327 121 V HA -0.184 3.936 4.120 -0.000 0.000 0.455 121 V C 0.266 176.386 176.094 0.043 0.000 0.681 121 V CA -0.336 61.982 62.300 0.030 0.000 1.970 121 V CB -1.487 30.351 31.823 0.024 0.000 2.431 121 V HN 0.624 nan 8.190 nan 0.000 0.494 122 L N 5.797 127.060 121.223 0.068 0.000 2.350 122 L HA 0.570 4.910 4.340 -0.000 0.000 0.275 122 L C 1.253 178.194 176.870 0.118 0.000 1.099 122 L CA -0.114 54.788 54.840 0.104 0.000 0.808 122 L CB 1.161 43.321 42.059 0.170 0.000 1.149 122 L HN 0.664 nan 8.230 nan 0.000 0.442 123 R N -0.227 120.332 120.500 0.098 0.000 2.549 123 R HA 0.134 4.474 4.340 -0.000 0.000 0.361 123 R C -0.250 176.098 176.300 0.080 0.000 0.969 123 R CA -0.229 55.921 56.100 0.084 0.000 1.158 123 R CB 0.492 30.811 30.300 0.032 0.000 1.456 123 R HN 0.501 nan 8.270 nan 0.000 0.540 124 T N 3.465 118.065 114.554 0.078 0.000 2.800 124 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 124 T C 0.581 175.303 174.700 0.037 0.000 0.939 124 T CA 0.459 62.576 62.100 0.027 0.000 1.199 124 T CB 0.098 68.956 68.868 -0.017 0.000 0.899 124 T HN 0.248 nan 8.240 nan 0.000 0.555 125 T N 1.924 116.501 114.554 0.038 0.000 2.792 125 T HA 0.445 4.795 4.350 -0.000 0.000 0.286 125 T C 1.175 175.890 174.700 0.024 0.000 0.970 125 T CA -0.104 62.023 62.100 0.045 0.000 1.187 125 T CB 0.636 69.524 68.868 0.032 0.000 0.915 125 T HN 0.728 nan 8.240 nan 0.000 0.529 126 G N 2.693 111.515 108.800 0.036 0.000 2.440 126 G HA2 0.254 4.214 3.960 -0.000 0.000 0.114 126 G HA3 0.254 4.214 3.960 -0.000 0.000 0.114 126 G C -1.036 173.878 174.900 0.023 0.000 0.940 126 G CA -0.444 44.662 45.100 0.011 0.000 1.305 126 G HN 0.781 nan 8.290 nan 0.000 0.525 127 E N -0.415 119.772 120.200 -0.020 0.000 2.392 127 E HA 0.656 5.006 4.350 -0.000 0.000 0.269 127 E C -1.705 174.850 176.600 -0.075 0.000 0.924 127 E CA -0.798 55.603 56.400 0.001 0.000 0.784 127 E CB 2.045 31.738 29.700 -0.011 0.000 1.292 127 E HN 0.394 nan 8.360 nan 0.000 0.447 128 H N 1.871 120.951 119.070 0.016 0.000 3.239 128 H HA 0.156 4.712 4.556 -0.000 0.000 0.320 128 H C -1.120 174.225 175.328 0.028 0.000 1.074 128 H CA -0.270 55.791 56.048 0.022 0.000 1.553 128 H CB 1.494 31.270 29.762 0.022 0.000 1.752 128 H HN 0.466 nan 8.280 nan 0.000 0.513 129 E N 2.384 122.647 120.200 0.105 0.000 2.338 129 E HA 0.092 4.442 4.350 -0.000 0.000 0.231 129 E C 0.844 177.515 176.600 0.119 0.000 1.231 129 E CA -0.317 56.140 56.400 0.094 0.000 1.490 129 E CB 0.295 30.025 29.700 0.050 0.000 1.360 129 E HN 0.398 nan 8.360 nan 0.000 0.435 130 V N -1.252 118.763 119.914 0.168 0.000 3.287 130 V HA 0.330 4.450 4.120 -0.000 0.000 0.306 130 V C 0.544 176.737 176.094 0.164 0.000 1.103 130 V CA -0.757 61.642 62.300 0.165 0.000 1.159 130 V CB 1.170 33.094 31.823 0.170 0.000 1.036 130 V HN 0.247 nan 8.190 nan 0.000 0.487 131 S N 1.751 117.557 115.700 0.177 0.000 2.621 131 S HA 0.859 5.329 4.470 -0.000 0.000 0.302 131 S C -0.886 173.862 174.600 0.246 0.000 1.093 131 S CA -0.593 57.743 58.200 0.228 0.000 1.017 131 S CB 1.823 65.177 63.200 0.256 0.000 1.077 131 S HN 1.565 nan 8.310 nan 0.000 0.517 132 F N 0.422 120.413 119.950 0.068 0.000 2.591 132 F HA 0.747 5.274 4.527 -0.000 0.000 0.309 132 F C -1.347 174.393 175.800 -0.100 0.000 1.098 132 F CA -0.688 57.310 58.000 -0.004 0.000 0.937 132 F CB 1.956 40.962 39.000 0.010 0.000 1.250 132 F HN 0.596 nan 8.300 nan 0.000 0.447 133 Q N 3.465 122.732 119.800 -0.888 0.000 2.340 133 Q HA 0.632 4.972 4.340 -0.000 0.000 0.268 133 Q C -0.656 174.815 176.000 -0.880 0.000 1.031 133 Q CA -0.341 54.893 55.803 -0.948 0.000 0.804 133 Q CB 2.199 30.648 28.738 -0.481 0.000 1.286 133 Q HN 0.725 nan 8.270 nan 0.000 0.448 134 V N 2.894 122.355 119.914 -0.756 0.000 3.432 134 V HA 0.299 4.419 4.120 -0.000 0.000 0.290 134 V C -0.892 175.145 176.094 -0.096 0.000 1.591 134 V CA 0.209 62.353 62.300 -0.259 0.000 1.069 134 V CB 0.566 32.397 31.823 0.014 0.000 0.892 134 V HN 0.851 nan 8.190 nan 0.000 0.436 135 H N -1.233 117.657 119.070 -0.300 0.000 2.918 135 H HA 0.333 4.889 4.556 -0.000 0.000 0.303 135 H C -0.150 175.036 175.328 -0.236 0.000 1.380 135 H CA 0.285 56.216 56.048 -0.195 0.000 1.134 135 H CB 1.887 31.573 29.762 -0.126 0.000 1.842 135 H HN -0.086 nan 8.280 nan 0.000 0.533 136 S N 0.463 115.940 115.700 -0.373 0.000 2.710 136 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 136 S C 0.552 175.193 174.600 0.069 0.000 0.948 136 S CA 0.442 58.537 58.200 -0.175 0.000 0.949 136 S CB 0.073 63.140 63.200 -0.221 0.000 0.778 136 S HN 0.464 nan 8.310 nan 0.000 0.498 137 E N -0.667 119.635 120.200 0.170 0.000 2.701 137 E HA 0.125 4.475 4.350 -0.000 0.000 0.201 137 E C -0.353 176.395 176.600 0.245 0.000 0.961 137 E CA -0.023 56.528 56.400 0.250 0.000 1.659 137 E CB 0.402 30.234 29.700 0.220 0.000 1.970 137 E HN 0.091 nan 8.360 nan 0.000 1.021 138 V N 2.921 122.860 119.914 0.042 0.000 2.637 138 V HA 0.138 4.258 4.120 -0.000 0.000 0.296 138 V C -0.370 175.599 176.094 -0.209 0.000 1.046 138 V CA 0.718 63.023 62.300 0.008 0.000 1.066 138 V CB 0.027 31.818 31.823 -0.053 0.000 0.968 138 V HN 0.059 nan 8.190 nan 0.000 0.483 139 F N 1.372 121.294 119.950 -0.048 0.000 3.043 139 F HA 0.909 5.436 4.527 -0.000 0.000 0.357 139 F C 0.309 176.185 175.800 0.128 0.000 1.302 139 F CA -0.443 57.536 58.000 -0.036 0.000 1.069 139 F CB 1.210 40.208 39.000 -0.002 0.000 1.539 139 F HN 0.523 nan 8.300 nan 0.000 0.505 140 A N 0.389 123.448 122.820 0.400 0.000 2.566 140 A HA 0.765 5.085 4.320 -0.000 0.000 0.297 140 A C -1.724 175.990 177.584 0.217 0.000 1.059 140 A CA -0.774 51.456 52.037 0.321 0.000 0.691 140 A CB 1.602 20.845 19.000 0.404 0.000 1.282 140 A HN 0.619 nan 8.150 nan 0.000 0.401 141 K N 1.338 121.828 120.400 0.151 0.000 2.652 141 K HA 0.575 4.895 4.320 -0.000 0.000 0.249 141 K C -0.502 176.148 176.600 0.082 0.000 0.986 141 K CA -0.498 55.852 56.287 0.105 0.000 0.867 141 K CB 2.131 34.676 32.500 0.076 0.000 1.201 141 K HN 0.938 nan 8.250 nan 0.000 0.450 142 V N 0.330 120.293 119.914 0.081 0.000 3.426 142 V HA 0.664 4.784 4.120 -0.000 0.000 0.305 142 V C -0.170 175.966 176.094 0.070 0.000 1.350 142 V CA -0.723 61.616 62.300 0.065 0.000 1.013 142 V CB 1.046 32.901 31.823 0.054 0.000 1.191 142 V HN 0.755 nan 8.190 nan 0.000 0.479 143 I N -1.549 119.062 120.570 0.068 0.000 3.710 143 I HA 0.981 5.151 4.170 -0.000 0.000 0.293 143 I C -0.609 175.562 176.117 0.091 0.000 1.170 143 I CA -0.632 60.715 61.300 0.080 0.000 1.186 143 I CB 1.472 39.503 38.000 0.051 0.000 1.308 143 I HN 0.861 nan 8.210 nan 0.000 0.437 144 V N -1.695 118.268 119.914 0.081 0.000 3.153 144 V HA 0.705 4.825 4.120 -0.000 0.000 0.306 144 V C -1.586 174.539 176.094 0.052 0.000 1.550 144 V CA -0.629 61.714 62.300 0.071 0.000 1.027 144 V CB 1.255 33.148 31.823 0.117 0.000 1.071 144 V HN 1.079 nan 8.190 nan 0.000 0.475 145 N N -1.268 117.460 118.700 0.046 0.000 2.859 145 N HA 0.767 5.507 4.740 -0.000 0.000 0.250 145 N C -1.319 174.212 175.510 0.034 0.000 1.341 145 N CA 0.168 53.239 53.050 0.035 0.000 0.881 145 N CB 2.292 40.793 38.487 0.024 0.000 1.516 145 N HN 1.677 nan 8.380 nan 0.000 0.503 146 V N -0.450 119.482 119.914 0.030 0.000 3.141 146 V HA 0.839 4.959 4.120 -0.000 0.000 0.312 146 V C 0.237 176.346 176.094 0.025 0.000 1.157 146 V CA -0.086 62.233 62.300 0.031 0.000 1.041 146 V CB 1.370 33.214 31.823 0.035 0.000 1.071 146 V HN 0.703 nan 8.190 nan 0.000 0.441 147 V N -3.071 116.859 119.914 0.027 0.000 3.151 147 V HA 0.850 4.970 4.120 -0.000 0.000 0.235 147 V C 0.803 176.914 176.094 0.028 0.000 1.501 147 V CA 0.395 62.710 62.300 0.024 0.000 1.211 147 V CB -0.204 31.632 31.823 0.020 0.000 1.049 147 V HN 3.031 nan 8.190 nan 0.000 0.455 148 A N 1.023 123.865 122.820 0.037 0.000 2.189 148 A HA -0.072 4.248 4.320 -0.000 0.000 0.563 148 A C -0.111 177.504 177.584 0.051 0.000 0.534 148 A CA 0.683 52.749 52.037 0.048 0.000 0.372 148 A CB -1.926 17.097 19.000 0.040 0.000 3.240 148 A HN 0.874 nan 8.150 nan 0.000 0.455 149 E N 0.000 120.240 120.200 0.066 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.431 56.400 0.052 0.000 0.976 149 E CB 0.000 29.725 29.700 0.042 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440