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 2qow_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.589 176.600 -0.019 0.000 0.988 3 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 3 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 4 I N -2.627 117.932 120.570 -0.019 0.000 2.918 4 I HA 0.594 4.764 4.170 0.000 0.000 0.301 4 I C -1.077 175.024 176.117 -0.026 0.000 1.312 4 I CA -0.814 60.467 61.300 -0.032 0.000 1.007 4 I CB 1.932 39.907 38.000 -0.041 0.000 1.281 4 I HN 0.249 nan 8.210 nan 0.000 0.440 5 R N 2.074 122.548 120.500 -0.042 0.000 2.308 5 R HA 0.775 5.115 4.340 0.000 0.000 0.305 5 R C -0.911 175.376 176.300 -0.022 0.000 1.053 5 R CA -0.283 55.804 56.100 -0.023 0.000 0.957 5 R CB 1.545 31.829 30.300 -0.026 0.000 1.022 5 R HN 0.959 nan 8.270 nan 0.000 0.461 6 T N 1.897 116.469 114.554 0.030 0.000 2.916 6 T HA 0.612 4.962 4.350 0.000 0.000 0.292 6 T C -0.305 174.471 174.700 0.127 0.000 1.064 6 T CA -0.774 61.365 62.100 0.064 0.000 1.011 6 T CB 1.984 70.879 68.868 0.045 0.000 1.152 6 T HN 0.330 nan 8.240 nan 0.000 0.510 7 L N 1.795 123.121 121.223 0.171 0.000 2.516 7 L HA 0.354 4.694 4.340 0.000 0.000 0.267 7 L C -0.917 176.019 176.870 0.111 0.000 0.957 7 L CA -0.793 54.145 54.840 0.163 0.000 0.860 7 L CB 2.196 44.406 42.059 0.253 0.000 1.265 7 L HN 0.774 nan 8.230 nan 0.000 0.403 8 Q N 3.024 122.862 119.800 0.062 0.000 2.360 8 Q HA 0.681 5.021 4.340 0.000 0.000 0.254 8 Q C -0.262 175.745 176.000 0.012 0.000 0.975 8 Q CA -0.578 55.247 55.803 0.036 0.000 0.912 8 Q CB 2.052 30.804 28.738 0.024 0.000 1.212 8 Q HN 0.601 nan 8.270 nan 0.000 0.452 9 G N 2.138 110.940 108.800 0.003 0.000 2.658 9 G HA2 0.585 4.545 3.960 0.000 0.000 0.292 9 G HA3 0.585 4.545 3.960 0.000 0.000 0.292 9 G C -1.154 173.731 174.900 -0.026 0.000 1.320 9 G CA -1.372 43.713 45.100 -0.024 0.000 0.933 9 G HN 0.750 nan 8.290 nan 0.000 0.476 10 R N -0.932 119.544 120.500 -0.039 0.000 2.459 10 R HA 0.538 4.878 4.340 0.000 0.000 0.281 10 R C -0.770 175.504 176.300 -0.042 0.000 1.050 10 R CA -0.623 55.455 56.100 -0.036 0.000 1.055 10 R CB 1.455 31.731 30.300 -0.040 0.000 1.045 10 R HN 0.145 nan 8.270 nan 0.000 0.495 11 V N 4.921 124.815 119.914 -0.034 0.000 2.341 11 V HA -0.052 4.068 4.120 0.000 0.000 0.248 11 V C 1.462 177.530 176.094 -0.043 0.000 1.107 11 V CA 0.053 62.331 62.300 -0.036 0.000 1.069 11 V CB 0.667 32.476 31.823 -0.024 0.000 1.177 11 V HN 0.853 nan 8.190 nan 0.000 0.492 12 V N 3.956 123.835 119.914 -0.059 0.000 2.594 12 V HA -0.028 4.092 4.120 0.000 0.000 0.253 12 V C 1.006 177.068 176.094 -0.053 0.000 1.069 12 V CA 2.113 64.376 62.300 -0.061 0.000 1.082 12 V CB 0.612 32.386 31.823 -0.083 0.000 0.680 12 V HN 0.832 nan 8.190 nan 0.000 0.469 13 S N -1.001 114.668 115.700 -0.052 0.000 2.547 13 S HA 0.480 4.950 4.470 0.000 0.000 0.270 13 S C -1.933 172.652 174.600 -0.026 0.000 1.150 13 S CA -0.491 57.686 58.200 -0.038 0.000 0.850 13 S CB 1.882 65.056 63.200 -0.044 0.000 1.118 13 S HN 0.441 nan 8.310 nan 0.000 0.461 14 D N 1.618 122.009 120.400 -0.015 0.000 2.478 14 D HA 0.622 5.262 4.640 0.000 0.000 0.240 14 D C -0.186 176.114 176.300 0.001 0.000 1.364 14 D CA -0.291 53.706 54.000 -0.006 0.000 0.987 14 D CB 1.455 42.251 40.800 -0.008 0.000 1.328 14 D HN 0.515 nan 8.370 nan 0.000 0.584 15 K N 1.494 121.899 120.400 0.009 0.000 2.941 15 K HA 0.339 4.660 4.320 0.000 0.000 0.249 15 K C 0.058 176.671 176.600 0.022 0.000 2.165 15 K CA -0.144 56.151 56.287 0.013 0.000 1.282 15 K CB -0.110 32.398 32.500 0.012 0.000 2.449 15 K HN 0.313 nan 8.250 nan 0.000 0.426 16 M N 3.181 122.799 119.600 0.031 0.000 2.167 16 M HA -0.123 4.357 4.480 0.000 0.000 0.386 16 M C -0.598 175.727 176.300 0.042 0.000 1.170 16 M CA 1.043 56.368 55.300 0.041 0.000 0.808 16 M CB -0.087 32.548 32.600 0.059 0.000 1.822 16 M HN 0.118 nan 8.290 nan 0.000 0.501 17 E N 4.733 124.957 120.200 0.039 0.000 2.614 17 E HA -0.108 4.242 4.350 0.000 0.000 0.245 17 E C 0.359 176.994 176.600 0.058 0.000 1.039 17 E CA 0.324 56.747 56.400 0.039 0.000 0.948 17 E CB 0.056 29.777 29.700 0.036 0.000 0.937 17 E HN 0.550 nan 8.360 nan 0.000 0.498 18 K N 0.355 120.781 120.400 0.043 0.000 3.443 18 K HA -0.201 4.119 4.320 0.000 0.000 0.323 18 K C -0.063 176.578 176.600 0.068 0.000 0.757 18 K CA 1.532 57.843 56.287 0.041 0.000 1.417 18 K CB -1.089 31.467 32.500 0.094 0.000 1.338 18 K HN 0.380 nan 8.250 nan 0.000 0.459 19 S N 0.992 116.754 115.700 0.103 0.000 2.474 19 S HA 0.424 4.894 4.470 0.000 0.000 0.276 19 S C -0.130 174.518 174.600 0.080 0.000 1.227 19 S CA -0.320 57.954 58.200 0.124 0.000 1.050 19 S CB 0.583 63.858 63.200 0.125 0.000 0.939 19 S HN 0.156 nan 8.310 nan 0.000 0.490 20 I N 3.184 123.797 120.570 0.073 0.000 2.474 20 I HA 0.333 4.503 4.170 0.000 0.000 0.294 20 I C -0.406 175.721 176.117 0.017 0.000 1.005 20 I CA -0.569 60.751 61.300 0.033 0.000 1.113 20 I CB 1.942 39.951 38.000 0.015 0.000 1.289 20 I HN 0.300 nan 8.210 nan 0.000 0.436 21 V N 6.406 126.301 119.914 -0.031 0.000 2.407 21 V HA 0.532 4.652 4.120 0.000 0.000 0.278 21 V C -0.124 175.905 176.094 -0.108 0.000 1.037 21 V CA -0.631 61.598 62.300 -0.118 0.000 0.900 21 V CB 1.250 32.983 31.823 -0.151 0.000 0.983 21 V HN 0.415 nan 8.190 nan 0.000 0.459 22 V N 3.519 123.352 119.914 -0.135 0.000 2.735 22 V HA 0.860 4.980 4.120 0.000 0.000 0.310 22 V C 0.203 176.211 176.094 -0.144 0.000 1.061 22 V CA -0.542 61.693 62.300 -0.109 0.000 0.913 22 V CB 2.011 33.791 31.823 -0.072 0.000 1.005 22 V HN 1.027 nan 8.190 nan 0.000 0.428 23 A N 4.758 127.510 122.820 -0.115 0.000 2.337 23 A HA 0.971 5.291 4.320 0.000 0.000 0.329 23 A C -1.123 176.400 177.584 -0.103 0.000 1.146 23 A CA -0.444 51.523 52.037 -0.117 0.000 0.800 23 A CB 0.938 19.881 19.000 -0.096 0.000 1.220 23 A HN 0.694 nan 8.150 nan 0.000 0.472 24 I N 1.993 122.497 120.570 -0.111 0.000 2.503 24 I HA 0.227 4.397 4.170 0.000 0.000 0.282 24 I C 0.196 176.262 176.117 -0.084 0.000 1.059 24 I CA -0.239 61.005 61.300 -0.093 0.000 1.081 24 I CB 1.743 39.681 38.000 -0.103 0.000 1.210 24 I HN 0.841 nan 8.210 nan 0.000 0.450 25 E N 6.627 126.778 120.200 -0.081 0.000 2.369 25 E HA 0.723 5.073 4.350 0.000 0.000 0.255 25 E C -0.445 176.107 176.600 -0.080 0.000 1.172 25 E CA -0.977 55.373 56.400 -0.084 0.000 0.932 25 E CB 1.210 30.847 29.700 -0.106 0.000 1.040 25 E HN 0.634 nan 8.360 nan 0.000 0.454 26 R N -0.143 120.315 120.500 -0.070 0.000 2.604 26 R HA 0.351 4.691 4.340 0.000 0.000 0.261 26 R C -1.506 174.826 176.300 0.052 0.000 1.080 26 R CA -0.866 55.220 56.100 -0.023 0.000 0.917 26 R CB 0.431 30.745 30.300 0.024 0.000 1.252 26 R HN 0.342 nan 8.270 nan 0.000 0.456 27 F N 1.338 121.328 119.950 0.067 0.000 2.450 27 F HA 0.575 5.102 4.527 0.000 0.000 0.339 27 F C 0.331 176.224 175.800 0.155 0.000 1.146 27 F CA -0.322 57.754 58.000 0.127 0.000 1.267 27 F CB 1.776 40.856 39.000 0.134 0.000 1.178 27 F HN 0.341 nan 8.300 nan 0.000 0.585 28 V N 4.491 124.692 119.914 0.477 0.000 2.851 28 V HA 0.233 4.353 4.120 0.000 0.000 0.290 28 V C -1.023 175.065 176.094 -0.010 0.000 1.330 28 V CA -1.053 61.365 62.300 0.196 0.000 0.944 28 V CB 1.707 33.584 31.823 0.090 0.000 1.090 28 V HN 0.775 nan 8.190 nan 0.000 0.436 29 K N 5.315 125.500 120.400 -0.359 0.000 2.270 29 K HA 0.298 4.618 4.320 0.000 0.000 0.276 29 K C -0.241 176.169 176.600 -0.317 0.000 1.023 29 K CA -0.500 55.318 56.287 -0.781 0.000 0.955 29 K CB 0.487 32.394 32.500 -0.987 0.000 0.975 29 K HN 0.942 nan 8.250 nan 0.000 0.471 30 H N 5.502 124.396 119.070 -0.292 0.000 2.764 30 H HA 0.042 4.598 4.556 0.000 0.000 0.341 30 H C -1.654 173.574 175.328 -0.166 0.000 1.072 30 H CA -1.559 54.383 56.048 -0.176 0.000 1.444 30 H CB 1.491 31.193 29.762 -0.100 0.000 1.458 30 H HN 0.534 nan 8.280 nan 0.000 0.572 31 P HA -0.156 nan 4.420 nan 0.000 0.219 31 P C 1.135 178.486 177.300 0.085 0.000 1.146 31 P CA 1.169 64.242 63.100 -0.046 0.000 0.808 31 P CB 0.641 32.258 31.700 -0.139 0.000 0.779 32 I N -3.785 116.954 120.570 0.282 0.000 4.578 32 I HA 0.104 4.274 4.170 0.000 0.000 0.312 32 I C 2.190 178.449 176.117 0.235 0.000 1.224 32 I CA 0.025 61.446 61.300 0.200 0.000 1.318 32 I CB -0.366 37.742 38.000 0.181 0.000 1.388 32 I HN -0.276 nan 8.210 nan 0.000 0.461 33 Y N 1.088 121.267 120.300 -0.202 0.000 2.439 33 Y HA 0.165 4.715 4.550 0.000 0.000 0.292 33 Y C 2.131 177.938 175.900 -0.155 0.000 1.130 33 Y CA 0.265 58.150 58.100 -0.359 0.000 1.254 33 Y CB -0.041 37.924 38.460 -0.825 0.000 1.000 33 Y HN 0.434 nan 8.280 nan 0.000 0.554 34 G N 0.879 109.736 108.800 0.096 0.000 5.045 34 G HA2 -0.448 3.512 3.960 0.000 0.000 0.229 34 G HA3 -0.448 3.512 3.960 0.000 0.000 0.229 34 G C 0.380 175.258 174.900 -0.036 0.000 1.440 34 G CA 0.233 45.335 45.100 0.002 0.000 0.936 34 G HN 0.302 nan 8.290 nan 0.000 0.690 35 K N 2.457 122.896 120.400 0.065 0.000 2.464 35 K HA 0.126 4.446 4.320 0.000 0.000 0.265 35 K C 0.110 176.793 176.600 0.137 0.000 1.055 35 K CA 0.279 56.650 56.287 0.140 0.000 1.161 35 K CB -0.707 31.873 32.500 0.134 0.000 0.804 35 K HN 0.299 nan 8.250 nan 0.000 0.486 36 F N 4.511 124.477 119.950 0.026 0.000 2.485 36 F HA 0.355 4.882 4.527 0.000 0.000 0.327 36 F C 0.933 176.808 175.800 0.125 0.000 1.203 36 F CA 0.030 58.041 58.000 0.018 0.000 1.295 36 F CB 0.329 39.206 39.000 -0.206 0.000 1.191 36 F HN 0.361 nan 8.300 nan 0.000 0.588 37 I N 0.263 121.057 120.570 0.374 0.000 3.006 37 I HA 0.250 4.420 4.170 0.000 0.000 0.306 37 I C -0.802 175.515 176.117 0.334 0.000 1.250 37 I CA -1.209 60.274 61.300 0.305 0.000 0.996 37 I CB 2.455 40.562 38.000 0.178 0.000 1.261 37 I HN 0.362 nan 8.210 nan 0.000 0.442 38 K N 3.728 124.249 120.400 0.202 0.000 2.264 38 K HA 0.484 4.804 4.320 0.000 0.000 0.277 38 K C -0.859 175.763 176.600 0.036 0.000 1.067 38 K CA -0.455 55.875 56.287 0.071 0.000 0.900 38 K CB 0.759 33.246 32.500 -0.021 0.000 1.124 38 K HN 0.407 nan 8.250 nan 0.000 0.469 39 R N 2.037 122.553 120.500 0.027 0.000 2.437 39 R HA 0.358 4.698 4.340 0.000 0.000 0.310 39 R C -1.029 175.256 176.300 -0.025 0.000 0.955 39 R CA -0.251 55.851 56.100 0.003 0.000 0.851 39 R CB 1.915 32.222 30.300 0.011 0.000 1.161 39 R HN 0.580 nan 8.270 nan 0.000 0.446 40 T N 1.265 115.797 114.554 -0.038 0.000 2.952 40 T HA 0.640 4.990 4.350 0.000 0.000 0.286 40 T C -0.638 174.024 174.700 -0.063 0.000 1.024 40 T CA -0.631 61.435 62.100 -0.056 0.000 1.029 40 T CB 1.689 70.520 68.868 -0.061 0.000 1.094 40 T HN 0.495 nan 8.240 nan 0.000 0.515 41 T N 2.189 116.691 114.554 -0.086 0.000 2.928 41 T HA 0.399 4.749 4.350 0.000 0.000 0.296 41 T C -0.812 173.805 174.700 -0.138 0.000 1.000 41 T CA -0.972 61.065 62.100 -0.104 0.000 0.989 41 T CB 1.191 69.989 68.868 -0.118 0.000 1.005 41 T HN 0.387 nan 8.240 nan 0.000 0.442 42 K N 3.079 123.397 120.400 -0.137 0.000 2.253 42 K HA 0.614 4.934 4.320 0.000 0.000 0.277 42 K C -0.952 175.508 176.600 -0.234 0.000 1.053 42 K CA -0.709 55.468 56.287 -0.183 0.000 0.892 42 K CB 0.808 33.208 32.500 -0.167 0.000 1.102 42 K HN 0.243 nan 8.250 nan 0.000 0.469 43 L N 2.089 123.140 121.223 -0.286 0.000 2.301 43 L HA 0.377 4.717 4.340 0.000 0.000 0.264 43 L C -0.548 176.142 176.870 -0.299 0.000 1.016 43 L CA -0.861 53.824 54.840 -0.260 0.000 0.821 43 L CB 1.214 43.039 42.059 -0.390 0.000 1.346 43 L HN 0.498 nan 8.230 nan 0.000 0.429 44 H N -0.124 118.897 119.070 -0.081 0.000 2.690 44 H HA 0.515 5.071 4.556 0.000 0.000 0.280 44 H C -0.500 174.857 175.328 0.049 0.000 1.138 44 H CA -0.706 55.336 56.048 -0.010 0.000 1.241 44 H CB 0.534 30.301 29.762 0.008 0.000 1.394 44 H HN 0.174 nan 8.280 nan 0.000 0.489 45 V N 2.018 122.011 119.914 0.133 0.000 3.003 45 V HA 0.039 4.159 4.120 0.000 0.000 0.305 45 V C 0.344 176.564 176.094 0.211 0.000 1.078 45 V CA -0.364 62.045 62.300 0.181 0.000 1.083 45 V CB 0.696 32.591 31.823 0.120 0.000 1.039 45 V HN 0.772 nan 8.190 nan 0.000 0.481 46 H N 2.167 121.307 119.070 0.117 0.000 2.504 46 H HA 0.546 5.102 4.556 0.000 0.000 0.322 46 H C -1.090 174.275 175.328 0.062 0.000 1.055 46 H CA -0.785 55.313 56.048 0.083 0.000 1.231 46 H CB 1.107 30.917 29.762 0.080 0.000 1.417 46 H HN 0.668 nan 8.280 nan 0.000 0.472 47 D N 3.895 124.060 120.400 -0.391 0.000 2.375 47 D HA 0.050 4.690 4.640 0.000 0.000 0.259 47 D C -0.211 175.867 176.300 -0.369 0.000 1.235 47 D CA -0.397 53.393 54.000 -0.351 0.000 0.924 47 D CB 0.609 41.334 40.800 -0.126 0.000 1.143 47 D HN 0.700 nan 8.370 nan 0.000 0.529 48 E N 2.543 122.427 120.200 -0.527 0.000 2.441 48 E HA 0.022 4.372 4.350 0.000 0.000 0.210 48 E C -0.110 176.438 176.600 -0.086 0.000 1.306 48 E CA 0.222 56.504 56.400 -0.196 0.000 1.307 48 E CB 0.119 29.783 29.700 -0.061 0.000 1.297 48 E HN 0.419 nan 8.360 nan 0.000 0.440 49 N N -0.199 118.449 118.700 -0.087 0.000 1.893 49 N HA -0.036 4.704 4.740 0.000 0.000 0.232 49 N C -0.309 175.180 175.510 -0.034 0.000 1.392 49 N CA 0.060 53.083 53.050 -0.046 0.000 0.801 49 N CB 0.400 38.860 38.487 -0.045 0.000 1.084 49 N HN 0.095 nan 8.380 nan 0.000 0.479 50 N N 1.776 120.451 118.700 -0.041 0.000 2.713 50 N HA -0.215 4.525 4.740 0.000 0.000 0.251 50 N C 0.638 176.135 175.510 -0.021 0.000 1.117 50 N CA 1.303 54.339 53.050 -0.024 0.000 0.770 50 N CB -1.401 37.079 38.487 -0.011 0.000 1.137 50 N HN 0.637 nan 8.380 nan 0.000 0.566 51 E N -0.956 119.228 120.200 -0.026 0.000 2.516 51 E HA -0.054 4.296 4.350 0.000 0.000 0.199 51 E C 0.453 177.043 176.600 -0.016 0.000 1.069 51 E CA 0.797 57.185 56.400 -0.019 0.000 0.876 51 E CB -0.267 29.421 29.700 -0.021 0.000 0.843 51 E HN 0.629 nan 8.360 nan 0.000 0.530 52 C N -0.067 119.223 119.300 -0.017 0.000 2.365 52 C HA 0.862 5.322 4.460 0.000 0.000 0.349 52 C C 0.841 175.825 174.990 -0.011 0.000 1.191 52 C CA -0.446 58.565 59.018 -0.013 0.000 2.114 52 C CB 0.940 28.672 27.740 -0.013 0.000 2.367 52 C HN 0.238 nan 8.230 nan 0.000 0.530 53 G N 0.719 109.513 108.800 -0.010 0.000 2.552 53 G HA2 0.609 4.569 3.960 0.000 0.000 0.324 53 G HA3 0.609 4.569 3.960 0.000 0.000 0.324 53 G C -0.944 173.949 174.900 -0.011 0.000 1.217 53 G CA -0.904 44.191 45.100 -0.010 0.000 0.989 53 G HN 1.111 nan 8.290 nan 0.000 0.490 54 I N -0.392 120.170 120.570 -0.012 0.000 2.581 54 I HA 0.452 4.622 4.170 0.000 0.000 0.288 54 I C 1.317 177.424 176.117 -0.016 0.000 1.047 54 I CA 1.068 62.359 61.300 -0.015 0.000 1.374 54 I CB 1.152 39.142 38.000 -0.015 0.000 1.423 54 I HN 1.057 nan 8.210 nan 0.000 0.549 55 G N 4.134 112.922 108.800 -0.020 0.000 2.162 55 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 55 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 55 G C -0.223 174.666 174.900 -0.018 0.000 0.976 55 G CA 0.271 45.359 45.100 -0.021 0.000 0.655 55 G HN 0.681 nan 8.290 nan 0.000 0.533 56 D N -0.834 119.556 120.400 -0.017 0.000 2.348 56 D HA 0.525 5.165 4.640 0.000 0.000 0.249 56 D C 0.483 176.775 176.300 -0.014 0.000 1.110 56 D CA -0.241 53.751 54.000 -0.013 0.000 0.967 56 D CB 1.552 42.346 40.800 -0.010 0.000 1.139 56 D HN 0.116 nan 8.370 nan 0.000 0.466 57 V N 2.004 121.912 119.914 -0.010 0.000 2.259 57 V HA 0.255 4.375 4.120 0.000 0.000 0.267 57 V C 0.212 176.306 176.094 -0.001 0.000 1.051 57 V CA -0.571 61.724 62.300 -0.008 0.000 0.830 57 V CB 0.374 32.192 31.823 -0.009 0.000 1.080 57 V HN 0.398 nan 8.190 nan 0.000 0.467 58 V N 1.533 121.449 119.914 0.003 0.000 3.211 58 V HA 0.715 4.835 4.120 0.000 0.000 0.319 58 V C -0.283 175.829 176.094 0.029 0.000 1.096 58 V CA -0.728 61.581 62.300 0.014 0.000 1.029 58 V CB 2.142 33.974 31.823 0.015 0.000 1.137 58 V HN 0.697 nan 8.190 nan 0.000 0.453 59 E N 0.945 121.170 120.200 0.043 0.000 2.238 59 E HA 0.674 5.024 4.350 0.000 0.000 0.267 59 E C -1.177 175.482 176.600 0.099 0.000 0.887 59 E CA -0.834 55.605 56.400 0.066 0.000 0.769 59 E CB 2.074 31.804 29.700 0.050 0.000 1.187 59 E HN 0.814 nan 8.360 nan 0.000 0.416 60 I N -0.676 119.993 120.570 0.164 0.000 3.343 60 I HA 0.673 4.843 4.170 0.000 0.000 0.315 60 I C -1.092 175.157 176.117 0.220 0.000 1.153 60 I CA -1.267 60.177 61.300 0.241 0.000 0.952 60 I CB 1.821 40.065 38.000 0.407 0.000 1.287 60 I HN 0.646 nan 8.210 nan 0.000 0.472 61 R N 0.465 121.016 120.500 0.085 0.000 2.604 61 R HA 0.461 4.801 4.340 0.000 0.000 0.270 61 R C -1.015 174.757 176.300 -0.880 0.000 1.052 61 R CA -0.727 55.175 56.100 -0.330 0.000 0.902 61 R CB 1.996 32.180 30.300 -0.192 0.000 1.233 61 R HN 0.766 nan 8.270 nan 0.000 0.455 62 E N 2.098 121.324 120.200 -1.623 0.000 2.415 62 E HA 0.237 4.587 4.350 0.000 0.000 0.262 62 E C -0.523 175.662 176.600 -0.691 0.000 1.038 62 E CA 0.038 55.420 56.400 -1.697 0.000 0.921 62 E CB 0.679 29.705 29.700 -1.124 0.000 0.950 62 E HN 0.783 nan 8.360 nan 0.000 0.438 63 C N 1.789 120.821 119.300 -0.447 0.000 3.253 63 C HA 0.494 4.954 4.460 0.000 0.000 0.362 63 C C -0.254 174.674 174.990 -0.104 0.000 1.487 63 C CA -1.228 57.666 59.018 -0.205 0.000 1.179 63 C CB 0.227 27.883 27.740 -0.140 0.000 1.660 63 C HN 1.063 nan 8.230 nan 0.000 0.438 64 R N 2.105 122.566 120.500 -0.066 0.000 2.566 64 R HA 0.184 4.524 4.340 0.000 0.000 0.273 64 R C -1.961 174.326 176.300 -0.023 0.000 0.981 64 R CA 0.144 56.221 56.100 -0.039 0.000 1.091 64 R CB 0.288 30.566 30.300 -0.036 0.000 0.924 64 R HN 0.669 nan 8.270 nan 0.000 0.411 65 P HA -0.027 nan 4.420 nan 0.000 0.263 65 P C 0.264 177.548 177.300 -0.028 0.000 1.345 65 P CA 0.247 63.348 63.100 0.002 0.000 1.119 65 P CB 0.197 31.900 31.700 0.005 0.000 1.363 66 L N 1.525 122.719 121.223 -0.048 0.000 2.127 66 L HA -0.080 4.260 4.340 0.000 0.000 0.211 66 L C 1.457 178.272 176.870 -0.092 0.000 1.089 66 L CA 1.513 56.284 54.840 -0.115 0.000 0.757 66 L CB -0.706 41.212 42.059 -0.234 0.000 0.899 66 L HN 0.419 nan 8.230 nan 0.000 0.434 67 S N -1.853 113.812 115.700 -0.058 0.000 2.595 67 S HA 0.246 4.716 4.470 0.000 0.000 0.270 67 S C -1.033 173.539 174.600 -0.047 0.000 1.145 67 S CA -1.077 57.093 58.200 -0.050 0.000 0.825 67 S CB 0.876 64.044 63.200 -0.053 0.000 1.107 67 S HN 0.100 nan 8.310 nan 0.000 0.461 68 K N 1.962 122.330 120.400 -0.054 0.000 2.543 68 K HA 0.043 4.363 4.320 0.000 0.000 0.279 68 K C 0.513 177.037 176.600 -0.127 0.000 1.001 68 K CA 1.654 57.899 56.287 -0.070 0.000 1.088 68 K CB -0.326 32.133 32.500 -0.067 0.000 0.863 68 K HN 1.395 nan 8.250 nan 0.000 0.488 69 T N 0.937 115.409 114.554 -0.137 0.000 3.795 69 T HA -0.247 4.103 4.350 0.000 0.000 0.370 69 T C -0.389 174.177 174.700 -0.224 0.000 0.761 69 T CA 1.576 63.523 62.100 -0.255 0.000 1.923 69 T CB -1.232 67.296 68.868 -0.565 0.000 1.795 69 T HN 0.825 nan 8.240 nan 0.000 0.762 70 K N -0.029 120.354 120.400 -0.028 0.000 2.713 70 K HA 0.432 4.752 4.320 0.000 0.000 0.304 70 K C -0.368 176.306 176.600 0.122 0.000 1.240 70 K CA -0.273 56.058 56.287 0.073 0.000 1.080 70 K CB 0.608 33.127 32.500 0.032 0.000 1.387 70 K HN 0.155 nan 8.250 nan 0.000 0.527 71 S N 2.304 118.164 115.700 0.266 0.000 3.021 71 S HA 0.234 4.704 4.470 0.000 0.000 0.252 71 S C -1.267 173.543 174.600 0.350 0.000 0.996 71 S CA -0.539 57.817 58.200 0.260 0.000 1.084 71 S CB 0.114 63.453 63.200 0.231 0.000 1.021 71 S HN 0.468 nan 8.310 nan 0.000 0.566 72 W N 1.234 122.570 121.300 0.060 0.000 2.839 72 W HA 0.575 5.235 4.660 0.000 0.000 0.334 72 W C -0.418 176.159 176.519 0.097 0.000 1.064 72 W CA -0.496 56.889 57.345 0.066 0.000 1.236 72 W CB 1.203 30.697 29.460 0.057 0.000 1.405 72 W HN -0.209 nan 8.180 nan 0.000 0.478 73 T N 4.778 119.472 114.554 0.234 0.000 2.829 73 T HA 0.343 4.693 4.350 0.000 0.000 0.280 73 T C -0.579 174.201 174.700 0.133 0.000 0.999 73 T CA -0.684 61.528 62.100 0.187 0.000 0.983 73 T CB 1.056 70.016 68.868 0.153 0.000 0.968 73 T HN 0.364 nan 8.240 nan 0.000 0.446 74 L N 5.821 127.101 121.223 0.094 0.000 2.455 74 L HA 0.215 4.555 4.340 0.000 0.000 0.272 74 L C 1.003 177.895 176.870 0.037 0.000 1.174 74 L CA 0.320 55.200 54.840 0.065 0.000 0.869 74 L CB 0.412 42.490 42.059 0.032 0.000 1.130 74 L HN 0.649 nan 8.230 nan 0.000 0.474 75 V N 4.079 124.017 119.914 0.039 0.000 2.484 75 V HA 0.269 4.389 4.120 0.000 0.000 0.236 75 V C 0.870 176.973 176.094 0.014 0.000 1.062 75 V CA 0.382 62.695 62.300 0.022 0.000 1.081 75 V CB -0.593 31.244 31.823 0.022 0.000 0.751 75 V HN 0.948 nan 8.190 nan 0.000 0.484 76 R N -0.169 120.342 120.500 0.018 0.000 2.725 76 R HA 0.713 5.053 4.340 0.000 0.000 0.277 76 R C -1.748 174.559 176.300 0.012 0.000 0.987 76 R CA -0.724 55.383 56.100 0.011 0.000 0.901 76 R CB 2.178 32.484 30.300 0.010 0.000 1.207 76 R HN 0.038 nan 8.270 nan 0.000 0.463 77 V N 4.032 123.949 119.914 0.006 0.000 2.299 77 V HA 0.039 4.159 4.120 0.000 0.000 0.255 77 V C 1.647 177.743 176.094 0.003 0.000 1.100 77 V CA -0.427 61.876 62.300 0.004 0.000 0.938 77 V CB 0.522 32.344 31.823 -0.001 0.000 1.139 77 V HN 0.758 nan 8.190 nan 0.000 0.490 78 V N 2.929 122.846 119.914 0.005 0.000 2.214 78 V HA -0.179 3.941 4.120 0.000 0.000 0.247 78 V C 1.020 177.115 176.094 0.000 0.000 1.051 78 V CA 1.683 63.985 62.300 0.004 0.000 1.003 78 V CB -0.267 31.559 31.823 0.005 0.000 0.635 78 V HN 0.797 nan 8.190 nan 0.000 0.447 79 E N -0.697 119.502 120.200 -0.002 0.000 2.238 79 E HA 0.466 4.816 4.350 0.000 0.000 0.267 79 E C -0.034 176.563 176.600 -0.005 0.000 0.887 79 E CA -0.652 55.745 56.400 -0.004 0.000 0.769 79 E CB 1.578 31.275 29.700 -0.006 0.000 1.187 79 E HN 0.424 nan 8.360 nan 0.000 0.416 80 K N 2.068 122.464 120.400 -0.005 0.000 2.570 80 K HA 0.682 5.002 4.320 0.000 0.000 0.210 80 K C -0.097 176.499 176.600 -0.008 0.000 1.048 80 K CA -0.023 56.261 56.287 -0.006 0.000 1.167 80 K CB 0.087 32.584 32.500 -0.005 0.000 0.892 80 K HN 0.568 nan 8.250 nan 0.000 0.480 81 A N -0.761 122.054 122.820 -0.009 0.000 5.100 81 A HA -0.151 4.169 4.320 0.000 0.000 0.533 81 A C -0.059 177.520 177.584 -0.008 0.000 1.142 81 A CA 0.010 52.041 52.037 -0.010 0.000 0.463 81 A CB -1.209 17.784 19.000 -0.011 0.000 3.021 81 A HN 0.764 nan 8.150 nan 0.000 0.487 82 V N 2.575 122.484 119.914 -0.008 0.000 2.485 82 V HA 0.497 4.617 4.120 0.000 0.000 0.287 82 V C 0.090 176.180 176.094 -0.007 0.000 1.022 82 V CA 0.490 62.786 62.300 -0.007 0.000 1.067 82 V CB 0.060 31.878 31.823 -0.007 0.000 0.967 82 V HN 1.083 nan 8.190 nan 0.000 0.479 83 L N 0.000 121.220 121.223 -0.006 0.000 0.000 83 L HA 0.000 4.340 4.340 0.000 0.000 0.000 83 L CA 0.000 54.837 54.840 -0.005 0.000 0.000 83 L CB 0.000 42.056 42.059 -0.005 0.000 0.000 83 L HN 0.000 nan 8.230 nan 0.000 0.000