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 2wri_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.587 174.600 -0.022 0.000 1.055 4 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 5 L N 4.842 126.032 121.223 -0.055 0.000 2.878 5 L HA -0.033 4.307 4.340 0.000 0.000 0.285 5 L C 1.325 178.217 176.870 0.037 0.000 1.090 5 L CA 1.159 55.980 54.840 -0.032 0.000 1.030 5 L CB -0.060 41.978 42.059 -0.035 0.000 1.431 5 L HN 0.762 nan 8.230 nan 0.000 0.456 6 K N 3.036 123.446 120.400 0.016 0.000 2.358 6 K HA 0.082 4.402 4.320 0.000 0.000 0.197 6 K C 0.047 176.662 176.600 0.024 0.000 1.025 6 K CA 0.102 56.403 56.287 0.022 0.000 1.104 6 K CB 0.441 32.946 32.500 0.009 0.000 0.855 6 K HN 0.240 nan 8.250 nan 0.000 0.531 7 K N 0.887 121.305 120.400 0.028 0.000 2.753 7 K HA 0.483 4.803 4.320 0.000 0.000 0.185 7 K C -0.690 175.938 176.600 0.047 0.000 1.071 7 K CA 0.238 56.542 56.287 0.028 0.000 0.999 7 K CB 0.914 33.423 32.500 0.015 0.000 1.244 7 K HN 0.455 nan 8.250 nan 0.000 0.594 8 G N -1.109 107.729 108.800 0.063 0.000 2.316 8 G HA2 0.003 3.963 3.960 0.000 0.000 0.349 8 G HA3 0.003 3.963 3.960 0.000 0.000 0.349 8 G C -1.039 173.939 174.900 0.130 0.000 1.274 8 G CA -0.383 44.769 45.100 0.088 0.000 1.018 8 G HN 0.097 nan 8.290 nan 0.000 0.486 9 V N 0.763 120.765 119.914 0.148 0.000 3.486 9 V HA 0.212 4.332 4.120 0.000 0.000 0.335 9 V C 1.084 177.121 176.094 -0.094 0.000 1.506 9 V CA 0.945 63.299 62.300 0.089 0.000 1.206 9 V CB -0.346 31.458 31.823 -0.030 0.000 1.049 9 V HN 1.997 nan 8.190 nan 0.000 0.502 10 F N -0.248 119.695 119.950 -0.011 0.000 2.814 10 F HA -0.233 4.294 4.527 -0.000 0.000 0.217 10 F C 0.173 175.959 175.800 -0.023 0.000 1.050 10 F CA 0.788 58.779 58.000 -0.015 0.000 0.764 10 F CB -1.912 37.082 39.000 -0.009 0.000 0.634 10 F HN 0.136 nan 8.300 nan 0.000 0.772 11 V N 2.543 122.255 119.914 -0.336 0.000 2.403 11 V HA 0.105 4.225 4.120 0.000 0.000 0.265 11 V C 0.593 176.564 176.094 -0.205 0.000 1.034 11 V CA -0.451 61.648 62.300 -0.335 0.000 1.036 11 V CB -0.168 31.504 31.823 -0.251 0.000 1.032 11 V HN 0.329 nan 8.190 nan 0.000 0.478 12 D N 5.704 125.968 120.400 -0.227 0.000 2.662 12 D HA -0.067 4.573 4.640 0.000 0.000 0.233 12 D C 1.132 177.256 176.300 -0.293 0.000 1.129 12 D CA 0.626 54.439 54.000 -0.310 0.000 0.851 12 D CB 0.749 41.231 40.800 -0.531 0.000 1.152 12 D HN 0.641 nan 8.370 nan 0.000 0.507 13 D N 1.403 121.679 120.400 -0.208 0.000 2.144 13 D HA -0.168 4.472 4.640 0.000 0.000 0.199 13 D C 1.629 177.903 176.300 -0.043 0.000 0.984 13 D CA 0.808 54.748 54.000 -0.100 0.000 0.834 13 D CB -0.193 40.583 40.800 -0.042 0.000 0.955 13 D HN 0.736 nan 8.370 nan 0.000 0.465 14 H N -0.144 118.936 119.070 0.017 0.000 2.566 14 H HA -0.012 4.544 4.556 0.000 0.000 0.285 14 H C 1.596 176.933 175.328 0.015 0.000 1.041 14 H CA 0.031 56.093 56.048 0.023 0.000 1.207 14 H CB 0.135 29.925 29.762 0.046 0.000 1.353 14 H HN 0.152 nan 8.280 nan 0.000 0.604 15 L N -0.129 121.156 121.223 0.103 0.000 2.541 15 L HA 0.005 4.345 4.340 0.000 0.000 0.187 15 L C 2.170 179.035 176.870 -0.009 0.000 1.098 15 L CA 0.207 55.089 54.840 0.070 0.000 0.846 15 L CB -0.296 41.777 42.059 0.023 0.000 1.151 15 L HN 0.241 nan 8.230 nan 0.000 0.492 16 L N 0.697 121.898 121.223 -0.036 0.000 2.127 16 L HA -0.209 4.131 4.340 0.000 0.000 0.211 16 L C 2.462 179.310 176.870 -0.036 0.000 1.089 16 L CA 1.550 56.363 54.840 -0.046 0.000 0.757 16 L CB -0.642 41.389 42.059 -0.047 0.000 0.899 16 L HN 0.331 nan 8.230 nan 0.000 0.434 17 E N -0.069 120.123 120.200 -0.013 0.000 2.015 17 E HA -0.277 4.073 4.350 0.000 0.000 0.191 17 E C 1.913 178.502 176.600 -0.018 0.000 0.991 17 E CA 1.127 57.524 56.400 -0.006 0.000 0.802 17 E CB 0.040 29.752 29.700 0.019 0.000 0.759 17 E HN 0.118 nan 8.360 nan 0.000 0.447 18 K N -0.148 120.247 120.400 -0.008 0.000 2.555 18 K HA 0.003 4.323 4.320 0.000 0.000 0.193 18 K C 1.350 177.899 176.600 -0.084 0.000 1.032 18 K CA 0.281 56.551 56.287 -0.030 0.000 1.004 18 K CB 0.245 32.742 32.500 -0.006 0.000 0.804 18 K HN 0.054 nan 8.250 nan 0.000 0.496 19 V N -0.495 119.358 119.914 -0.102 0.000 2.788 19 V HA 0.047 4.167 4.120 0.000 0.000 0.241 19 V C 1.512 177.500 176.094 -0.177 0.000 1.083 19 V CA 0.685 62.870 62.300 -0.191 0.000 1.103 19 V CB 0.064 31.787 31.823 -0.167 0.000 0.800 19 V HN 0.203 nan 8.190 nan 0.000 0.476 20 L N 0.529 121.695 121.223 -0.096 0.000 2.446 20 L HA 0.029 4.369 4.340 0.000 0.000 0.219 20 L C 2.344 179.185 176.870 -0.047 0.000 1.116 20 L CA 1.060 55.863 54.840 -0.062 0.000 0.844 20 L CB -0.346 41.691 42.059 -0.038 0.000 0.970 20 L HN 0.525 nan 8.230 nan 0.000 0.457 21 E N 0.058 120.228 120.200 -0.049 0.000 2.358 21 E HA -0.111 4.239 4.350 0.000 0.000 0.195 21 E C 1.438 178.015 176.600 -0.038 0.000 1.010 21 E CA 0.539 56.919 56.400 -0.034 0.000 0.856 21 E CB 0.206 29.890 29.700 -0.026 0.000 0.795 21 E HN 0.304 nan 8.360 nan 0.000 0.504 22 L N 1.160 122.342 121.223 -0.068 0.000 2.965 22 L HA 0.274 4.614 4.340 0.000 0.000 0.254 22 L C 0.717 177.557 176.870 -0.050 0.000 1.220 22 L CA 0.202 55.002 54.840 -0.067 0.000 1.023 22 L CB -0.026 41.965 42.059 -0.113 0.000 1.355 22 L HN 0.181 nan 8.230 nan 0.000 0.545 23 N N 0.218 118.899 118.700 -0.031 0.000 2.332 23 N HA 0.111 4.851 4.740 0.000 0.000 0.190 23 N C 0.867 176.389 175.510 0.021 0.000 1.117 23 N CA 0.226 53.285 53.050 0.016 0.000 0.883 23 N CB 0.684 39.171 38.487 -0.000 0.000 1.089 23 N HN 0.148 nan 8.380 nan 0.000 0.480 24 A N 0.943 123.766 122.820 0.005 0.000 2.922 24 A HA 0.384 4.704 4.320 0.000 0.000 0.298 24 A C 0.120 177.710 177.584 0.009 0.000 1.588 24 A CA -0.057 51.983 52.037 0.006 0.000 1.288 24 A CB -0.651 18.349 19.000 -0.001 0.000 1.130 24 A HN 0.371 nan 8.150 nan 0.000 0.557 25 K N 0.407 120.817 120.400 0.017 0.000 3.436 25 K HA -0.134 4.186 4.320 0.000 0.000 0.260 25 K C 0.732 177.350 176.600 0.030 0.000 1.281 25 K CA 0.367 56.665 56.287 0.018 0.000 0.925 25 K CB -1.886 30.621 32.500 0.011 0.000 1.495 25 K HN 1.756 nan 8.250 nan 0.000 0.528 26 G N 2.220 111.050 108.800 0.050 0.000 2.046 26 G HA2 -0.296 3.664 3.960 0.000 0.000 0.245 26 G HA3 -0.296 3.664 3.960 0.000 0.000 0.245 26 G C 0.462 175.411 174.900 0.081 0.000 0.738 26 G CA 1.414 46.574 45.100 0.101 0.000 1.089 26 G HN 0.447 nan 8.290 nan 0.000 0.355 27 E N 0.954 121.186 120.200 0.054 0.000 4.211 27 E HA 0.178 4.528 4.350 0.000 0.000 0.578 27 E C 1.997 178.629 176.600 0.054 0.000 0.293 27 E CA 0.191 56.615 56.400 0.039 0.000 3.768 27 E CB 0.093 29.805 29.700 0.020 0.000 2.346 27 E HN 0.337 nan 8.360 nan 0.000 0.307 28 K N 0.168 120.590 120.400 0.037 0.000 2.845 28 K HA -0.080 4.240 4.320 0.000 0.000 0.353 28 K C 0.885 177.529 176.600 0.072 0.000 0.888 28 K CA 0.986 57.296 56.287 0.038 0.000 1.020 28 K CB -0.148 32.362 32.500 0.017 0.000 0.787 28 K HN 0.394 nan 8.250 nan 0.000 0.706 29 R N -1.644 118.885 120.500 0.047 0.000 2.333 29 R HA 0.145 4.485 4.340 0.000 0.000 0.082 29 R C 0.249 176.552 176.300 0.004 0.000 0.528 29 R CA 0.013 56.151 56.100 0.063 0.000 0.877 29 R CB -1.600 28.761 30.300 0.101 0.000 1.050 29 R HN 0.294 nan 8.270 nan 0.000 0.526 30 L N 2.547 123.762 121.223 -0.014 0.000 2.679 30 L HA 0.301 4.641 4.340 0.000 0.000 0.241 30 L C -0.158 176.661 176.870 -0.085 0.000 1.441 30 L CA 0.125 54.939 54.840 -0.043 0.000 1.181 30 L CB -0.128 41.910 42.059 -0.035 0.000 1.451 30 L HN 0.361 nan 8.230 nan 0.000 0.446 31 I N 2.368 122.881 120.570 -0.094 0.000 2.256 31 I HA 0.079 4.249 4.170 0.000 0.000 0.294 31 I C 0.046 176.034 176.117 -0.214 0.000 1.127 31 I CA -0.500 60.723 61.300 -0.129 0.000 1.247 31 I CB -0.002 37.936 38.000 -0.104 0.000 1.460 31 I HN 0.271 nan 8.210 nan 0.000 0.511 32 K N 5.824 126.024 120.400 -0.333 0.000 2.228 32 K HA 0.148 4.468 4.320 0.000 0.000 0.284 32 K C 0.100 176.303 176.600 -0.661 0.000 1.088 32 K CA -0.050 55.824 56.287 -0.687 0.000 0.941 32 K CB 0.627 32.582 32.500 -0.908 0.000 1.158 32 K HN 0.523 nan 8.250 nan 0.000 0.438 33 T N 0.772 115.045 114.554 -0.470 0.000 2.937 33 T HA 0.326 4.676 4.350 0.000 0.000 0.283 33 T C -0.002 174.558 174.700 -0.233 0.000 1.012 33 T CA -0.576 61.396 62.100 -0.214 0.000 0.997 33 T CB 0.616 69.487 68.868 0.005 0.000 1.136 33 T HN 0.650 nan 8.240 nan 0.000 0.551 34 W N 0.555 121.961 121.300 0.178 0.000 2.661 34 W HA 0.184 4.844 4.660 -0.000 0.000 0.288 34 W C 1.253 177.908 176.519 0.226 0.000 1.014 34 W CA -0.085 57.392 57.345 0.220 0.000 1.396 34 W CB -0.238 29.297 29.460 0.127 0.000 0.963 34 W HN 0.758 nan 8.180 nan 0.000 0.584 35 S N 2.288 118.250 115.700 0.438 0.000 4.175 35 S HA 0.034 4.504 4.470 0.000 0.000 0.193 35 S C 1.308 176.021 174.600 0.189 0.000 1.373 35 S CA -0.301 58.075 58.200 0.294 0.000 0.908 35 S CB -0.588 62.726 63.200 0.190 0.000 1.547 35 S HN 0.378 nan 8.310 nan 0.000 0.440 36 R N 1.566 122.188 120.500 0.204 0.000 2.293 36 R HA -0.110 4.230 4.340 0.000 0.000 0.219 36 R C 1.381 177.755 176.300 0.123 0.000 1.091 36 R CA 1.115 57.305 56.100 0.149 0.000 1.004 36 R CB -0.547 29.840 30.300 0.143 0.000 0.865 36 R HN 0.610 nan 8.270 nan 0.000 0.469 37 R N 1.140 121.726 120.500 0.144 0.000 2.313 37 R HA 0.086 4.426 4.340 0.000 0.000 0.199 37 R C 0.252 176.608 176.300 0.093 0.000 0.958 37 R CA 0.530 56.737 56.100 0.178 0.000 1.047 37 R CB 0.161 30.599 30.300 0.230 0.000 0.955 37 R HN 0.197 nan 8.270 nan 0.000 0.481 38 S N 0.076 115.741 115.700 -0.060 0.000 2.508 38 S HA 0.280 4.750 4.470 0.000 0.000 0.284 38 S C 0.095 174.523 174.600 -0.288 0.000 1.192 38 S CA -0.853 57.156 58.200 -0.318 0.000 1.070 38 S CB 1.661 64.728 63.200 -0.222 0.000 1.004 38 S HN 0.046 nan 8.310 nan 0.000 0.493 39 T N 3.082 117.342 114.554 -0.489 0.000 2.939 39 T HA 0.079 4.429 4.350 0.000 0.000 0.319 39 T C 0.545 175.176 174.700 -0.115 0.000 1.082 39 T CA 0.182 62.135 62.100 -0.245 0.000 1.133 39 T CB -0.176 68.539 68.868 -0.256 0.000 1.019 39 T HN 0.581 nan 8.240 nan 0.000 0.548 40 I N 3.715 124.276 120.570 -0.015 0.000 2.505 40 I HA 0.029 4.199 4.170 0.000 0.000 0.287 40 I C 0.840 176.950 176.117 -0.011 0.000 1.104 40 I CA -0.427 60.887 61.300 0.024 0.000 1.387 40 I CB 0.627 38.693 38.000 0.109 0.000 1.404 40 I HN 0.483 nan 8.210 nan 0.000 0.528 41 V N 6.491 126.391 119.914 -0.023 0.000 2.810 41 V HA -0.071 4.049 4.120 0.000 0.000 0.290 41 V C -1.853 174.232 176.094 -0.016 0.000 1.029 41 V CA -0.899 61.385 62.300 -0.026 0.000 1.219 41 V CB -0.614 31.199 31.823 -0.017 0.000 0.829 41 V HN 0.683 nan 8.190 nan 0.000 0.457 42 P HA 0.007 nan 4.420 nan 0.000 0.249 42 P C 0.583 177.878 177.300 -0.009 0.000 1.227 42 P CA 1.348 64.440 63.100 -0.012 0.000 0.753 42 P CB 0.146 31.837 31.700 -0.015 0.000 0.966 43 E N -2.669 117.527 120.200 -0.007 0.000 3.863 43 E HA 0.176 4.526 4.350 0.000 0.000 0.197 43 E C -0.101 176.501 176.600 0.003 0.000 1.299 43 E CA -0.434 55.964 56.400 -0.002 0.000 1.522 43 E CB -0.468 29.234 29.700 0.003 0.000 1.732 43 E HN -0.132 nan 8.360 nan 0.000 0.560 44 M N 3.280 122.901 119.600 0.034 0.000 2.394 44 M HA -0.002 4.478 4.480 0.000 0.000 0.394 44 M C 0.005 176.317 176.300 0.021 0.000 1.611 44 M CA 0.428 55.793 55.300 0.110 0.000 0.941 44 M CB -0.606 32.105 32.600 0.185 0.000 2.094 44 M HN 0.171 nan 8.290 nan 0.000 0.485 45 V N 1.027 120.872 119.914 -0.115 0.000 3.181 45 V HA 1.024 5.144 4.120 0.000 0.000 0.314 45 V C 1.045 176.840 176.094 -0.498 0.000 1.173 45 V CA -0.153 61.995 62.300 -0.254 0.000 1.052 45 V CB 1.100 32.811 31.823 -0.186 0.000 1.123 45 V HN 0.976 nan 8.190 nan 0.000 0.454 46 G N 0.126 108.516 108.800 -0.682 0.000 3.246 46 G HA2 -0.307 3.653 3.960 0.000 0.000 0.227 46 G HA3 -0.307 3.653 3.960 0.000 0.000 0.227 46 G C 0.434 174.949 174.900 -0.642 0.000 1.291 46 G CA 0.795 45.409 45.100 -0.810 0.000 0.900 46 G HN 1.370 nan 8.290 nan 0.000 0.538 47 H N 3.545 122.438 119.070 -0.296 0.000 3.426 47 H HA 0.209 4.765 4.556 0.000 0.000 0.218 47 H C 1.329 176.530 175.328 -0.213 0.000 0.938 47 H CA 1.135 57.070 56.048 -0.189 0.000 1.380 47 H CB -1.254 28.427 29.762 -0.135 0.000 1.571 47 H HN 0.711 nan 8.280 nan 0.000 0.524 48 T N 1.398 115.910 114.554 -0.071 0.000 2.908 48 T HA 0.283 4.633 4.350 0.000 0.000 0.301 48 T C 0.766 175.458 174.700 -0.013 0.000 1.019 48 T CA -0.476 61.608 62.100 -0.028 0.000 1.152 48 T CB 0.435 69.353 68.868 0.083 0.000 0.966 48 T HN 0.363 nan 8.240 nan 0.000 0.540 49 I N 2.358 122.917 120.570 -0.017 0.000 2.406 49 I HA 0.433 4.603 4.170 0.000 0.000 0.290 49 I C 0.968 177.072 176.117 -0.021 0.000 0.999 49 I CA -1.454 59.828 61.300 -0.029 0.000 1.124 49 I CB 1.657 39.645 38.000 -0.020 0.000 1.289 49 I HN 0.824 nan 8.210 nan 0.000 0.441 50 A N 6.395 129.165 122.820 -0.084 0.000 2.358 50 A HA 0.169 4.489 4.320 0.000 0.000 0.232 50 A C 0.665 178.267 177.584 0.029 0.000 1.498 50 A CA -0.178 51.819 52.037 -0.067 0.000 1.400 50 A CB -1.125 17.729 19.000 -0.244 0.000 0.852 50 A HN 0.551 nan 8.150 nan 0.000 0.605 51 V N 0.900 120.849 119.914 0.058 0.000 2.703 51 V HA -0.202 3.918 4.120 0.000 0.000 0.300 51 V C 0.534 176.740 176.094 0.186 0.000 1.063 51 V CA 0.797 63.165 62.300 0.113 0.000 1.240 51 V CB -1.163 30.733 31.823 0.122 0.000 0.845 51 V HN 0.579 nan 8.190 nan 0.000 0.476 52 Y N 6.552 126.879 120.300 0.045 0.000 2.300 52 Y HA 0.451 5.001 4.550 0.000 0.000 0.328 52 Y C 0.741 176.659 175.900 0.031 0.000 1.270 52 Y CA -1.195 56.879 58.100 -0.044 0.000 1.352 52 Y CB 1.129 39.436 38.460 -0.255 0.000 1.286 52 Y HN 0.844 nan 8.280 nan 0.000 0.536 53 N N 1.906 120.245 118.700 -0.602 0.000 2.711 53 N HA 0.271 5.011 4.740 0.000 0.000 0.263 53 N C 0.451 175.591 175.510 -0.616 0.000 1.667 53 N CA -0.179 52.624 53.050 -0.413 0.000 0.785 53 N CB 0.677 39.042 38.487 -0.203 0.000 1.231 53 N HN 0.932 nan 8.380 nan 0.000 0.503 54 G N 0.527 108.866 108.800 -0.768 0.000 2.587 54 G HA2 -0.525 3.435 3.960 0.000 0.000 0.246 54 G HA3 -0.525 3.435 3.960 0.000 0.000 0.246 54 G C 0.992 175.631 174.900 -0.436 0.000 1.058 54 G CA 1.586 46.444 45.100 -0.404 0.000 0.658 54 G HN 0.712 nan 8.290 nan 0.000 0.538 55 K N 0.487 120.532 120.400 -0.591 0.000 2.253 55 K HA 0.345 4.665 4.320 0.000 0.000 0.225 55 K C 1.273 177.798 176.600 -0.125 0.000 1.037 55 K CA 1.354 57.495 56.287 -0.242 0.000 0.928 55 K CB -0.054 32.358 32.500 -0.148 0.000 1.057 55 K HN 0.713 nan 8.250 nan 0.000 0.462 56 Q N -0.660 119.025 119.800 -0.192 0.000 2.501 56 Q HA 0.307 4.647 4.340 0.000 0.000 0.288 56 Q C -1.095 174.932 176.000 0.045 0.000 1.051 56 Q CA -0.944 54.897 55.803 0.063 0.000 0.788 56 Q CB 1.008 29.784 28.738 0.063 0.000 1.469 56 Q HN 0.177 nan 8.270 nan 0.000 0.416 57 H N 1.489 120.705 119.070 0.242 0.000 3.086 57 H HA 0.134 4.690 4.556 0.000 0.000 0.265 57 H C -0.009 175.341 175.328 0.037 0.000 1.092 57 H CA 0.066 56.176 56.048 0.102 0.000 1.487 57 H CB 0.569 30.314 29.762 -0.029 0.000 1.514 57 H HN 0.458 nan 8.280 nan 0.000 0.497 58 V N 3.723 123.719 119.914 0.136 0.000 2.364 58 V HA 0.163 4.283 4.120 0.000 0.000 0.252 58 V C -2.154 173.990 176.094 0.084 0.000 1.075 58 V CA -1.982 60.370 62.300 0.088 0.000 1.033 58 V CB 0.233 32.095 31.823 0.065 0.000 1.116 58 V HN 0.441 nan 8.190 nan 0.000 0.488 59 P HA 0.023 nan 4.420 nan 0.000 0.254 59 P C -0.339 177.001 177.300 0.066 0.000 1.186 59 P CA 0.806 63.939 63.100 0.054 0.000 0.868 59 P CB 1.020 32.747 31.700 0.046 0.000 0.856 60 V N 6.214 126.170 119.914 0.070 0.000 2.487 60 V HA 0.287 4.407 4.120 0.000 0.000 0.298 60 V C 0.016 176.160 176.094 0.084 0.000 1.028 60 V CA -1.057 61.294 62.300 0.084 0.000 0.860 60 V CB 1.226 33.111 31.823 0.102 0.000 0.991 60 V HN 0.319 nan 8.190 nan 0.000 0.427 61 Y N 6.010 126.278 120.300 -0.054 0.000 2.156 61 Y HA 0.288 4.838 4.550 0.000 0.000 0.403 61 Y C 0.474 176.307 175.900 -0.111 0.000 1.239 61 Y CA 1.152 59.207 58.100 -0.075 0.000 1.824 61 Y CB 0.564 38.972 38.460 -0.087 0.000 1.526 61 Y HN 0.642 nan 8.280 nan 0.000 0.750 62 I N 1.686 121.943 120.570 -0.522 0.000 2.771 62 I HA 0.131 4.301 4.170 0.000 0.000 0.268 62 I C -0.096 175.788 176.117 -0.388 0.000 1.589 62 I CA 0.107 61.167 61.300 -0.399 0.000 0.838 62 I CB -0.367 37.440 38.000 -0.322 0.000 1.551 62 I HN 0.717 nan 8.210 nan 0.000 0.545 63 T N 0.380 114.895 114.554 -0.065 0.000 3.193 63 T HA 0.093 4.443 4.350 0.000 0.000 0.407 63 T C 0.963 175.643 174.700 -0.033 0.000 1.146 63 T CA 1.019 63.158 62.100 0.065 0.000 1.085 63 T CB 0.384 69.320 68.868 0.114 0.000 1.424 63 T HN 0.609 nan 8.240 nan 0.000 0.521 64 E N -0.296 119.906 120.200 0.003 0.000 2.127 64 E HA -0.076 4.274 4.350 0.000 0.000 0.191 64 E C 2.248 178.855 176.600 0.013 0.000 0.964 64 E CA 0.130 56.528 56.400 -0.003 0.000 0.832 64 E CB -0.090 29.614 29.700 0.006 0.000 0.790 64 E HN 0.559 nan 8.360 nan 0.000 0.465 65 N N 1.522 120.235 118.700 0.022 0.000 2.049 65 N HA -0.172 4.568 4.740 0.000 0.000 0.198 65 N C 1.077 176.653 175.510 0.109 0.000 1.030 65 N CA 1.597 54.679 53.050 0.054 0.000 0.870 65 N CB -0.411 38.104 38.487 0.046 0.000 1.045 65 N HN 0.357 nan 8.380 nan 0.000 0.434 66 M N 1.301 120.955 119.600 0.090 0.000 2.922 66 M HA 0.084 4.564 4.480 0.000 0.000 0.294 66 M C 0.641 177.048 176.300 0.178 0.000 1.556 66 M CA 0.235 55.675 55.300 0.234 0.000 1.568 66 M CB -0.156 32.460 32.600 0.027 0.000 1.462 66 M HN -0.240 nan 8.290 nan 0.000 0.489 67 V N 3.455 123.463 119.914 0.156 0.000 2.484 67 V HA 0.085 4.205 4.120 0.000 0.000 0.236 67 V C 2.358 178.461 176.094 0.015 0.000 1.062 67 V CA 2.031 64.364 62.300 0.054 0.000 1.081 67 V CB -0.711 31.123 31.823 0.019 0.000 0.751 67 V HN 0.871 nan 8.190 nan 0.000 0.484 68 G N -0.516 108.232 108.800 -0.087 0.000 2.396 68 G HA2 -0.076 3.884 3.960 0.000 0.000 0.214 68 G HA3 -0.076 3.884 3.960 0.000 0.000 0.214 68 G C 0.654 175.494 174.900 -0.099 0.000 1.166 68 G CA 0.034 45.055 45.100 -0.131 0.000 0.793 68 G HN 0.556 nan 8.290 nan 0.000 0.533 69 H N 1.339 120.471 119.070 0.104 0.000 3.177 69 H HA 0.004 4.560 4.556 0.000 0.000 0.313 69 H C 0.321 175.706 175.328 0.095 0.000 0.983 69 H CA 0.543 56.648 56.048 0.096 0.000 1.358 69 H CB 0.489 30.348 29.762 0.162 0.000 1.294 69 H HN 0.112 nan 8.280 nan 0.000 0.587 70 K N 3.978 124.458 120.400 0.134 0.000 2.270 70 K HA 0.063 4.383 4.320 0.000 0.000 0.276 70 K C 1.802 178.460 176.600 0.098 0.000 1.023 70 K CA -0.463 55.877 56.287 0.088 0.000 0.955 70 K CB 1.045 33.594 32.500 0.081 0.000 0.975 70 K HN 0.493 nan 8.250 nan 0.000 0.471 71 L N 1.546 122.854 121.223 0.141 0.000 2.010 71 L HA -0.304 4.036 4.340 0.000 0.000 0.219 71 L C 2.267 179.221 176.870 0.139 0.000 1.077 71 L CA 2.127 57.096 54.840 0.216 0.000 0.773 71 L CB -1.002 41.147 42.059 0.150 0.000 0.892 71 L HN 0.954 nan 8.230 nan 0.000 0.436 72 G N -0.295 108.542 108.800 0.061 0.000 2.547 72 G HA2 -0.316 3.644 3.960 0.000 0.000 0.221 72 G HA3 -0.316 3.644 3.960 0.000 0.000 0.221 72 G C 1.241 176.069 174.900 -0.121 0.000 1.140 72 G CA 0.976 46.082 45.100 0.010 0.000 0.760 72 G HN 0.516 nan 8.290 nan 0.000 0.583 73 E N -0.425 119.596 120.200 -0.298 0.000 2.483 73 E HA -0.120 4.230 4.350 0.000 0.000 0.205 73 E C 0.194 176.248 176.600 -0.910 0.000 1.075 73 E CA 0.425 56.459 56.400 -0.611 0.000 0.889 73 E CB -0.192 29.038 29.700 -0.783 0.000 0.816 73 E HN 0.610 nan 8.360 nan 0.000 0.567 74 F N -0.444 119.517 119.950 0.017 0.000 2.818 74 F HA 0.412 4.939 4.527 0.000 0.000 0.369 74 F C 0.173 175.982 175.800 0.015 0.000 1.327 74 F CA -0.536 57.471 58.000 0.011 0.000 1.211 74 F CB 1.169 40.182 39.000 0.020 0.000 1.036 74 F HN -0.172 nan 8.300 nan 0.000 0.510 75 A N 0.977 123.835 122.820 0.063 0.000 3.306 75 A HA 0.395 4.715 4.320 0.000 0.000 0.236 75 A C -2.728 174.856 177.584 -0.000 0.000 1.182 75 A CA -0.876 51.191 52.037 0.050 0.000 1.024 75 A CB -0.243 18.794 19.000 0.062 0.000 1.384 75 A HN -0.015 nan 8.150 nan 0.000 0.751 76 P HA -0.027 nan 4.420 nan 0.000 0.261 76 P C 1.040 178.322 177.300 -0.029 0.000 1.165 76 P CA 1.100 64.185 63.100 -0.024 0.000 0.759 76 P CB 0.602 32.291 31.700 -0.019 0.000 0.772 77 T N 1.236 115.770 114.554 -0.033 0.000 3.009 77 T HA 0.034 4.384 4.350 0.000 0.000 0.258 77 T C 0.934 175.615 174.700 -0.032 0.000 1.063 77 T CA 0.336 62.411 62.100 -0.042 0.000 1.139 77 T CB 0.071 68.917 68.868 -0.037 0.000 0.890 77 T HN 0.365 nan 8.240 nan 0.000 0.471 78 R N 1.342 121.831 120.500 -0.019 0.000 2.536 78 R HA 0.590 4.930 4.340 0.000 0.000 0.279 78 R C -0.381 175.924 176.300 0.009 0.000 1.001 78 R CA -0.489 55.609 56.100 -0.004 0.000 1.027 78 R CB 0.810 31.109 30.300 -0.002 0.000 1.096 78 R HN 0.066 nan 8.270 nan 0.000 0.502 79 T N 1.296 115.870 114.554 0.035 0.000 2.902 79 T HA 0.099 4.449 4.350 0.000 0.000 0.280 79 T C -0.665 174.119 174.700 0.141 0.000 0.992 79 T CA -0.146 61.995 62.100 0.069 0.000 1.015 79 T CB 0.181 69.089 68.868 0.066 0.000 1.044 79 T HN 0.639 nan 8.240 nan 0.000 0.520 80 Y N 1.843 122.138 120.300 -0.007 0.000 3.001 80 Y HA -0.235 4.315 4.550 0.000 0.000 0.187 80 Y C 0.244 176.141 175.900 -0.006 0.000 1.462 80 Y CA -0.375 57.722 58.100 -0.005 0.000 0.936 80 Y CB -1.133 37.324 38.460 -0.005 0.000 1.337 80 Y HN 0.505 nan 8.280 nan 0.000 0.428 81 R N 1.206 121.618 120.500 -0.146 0.000 3.038 81 R HA 0.783 5.123 4.340 0.000 0.000 0.263 81 R C 1.106 177.205 176.300 -0.334 0.000 1.208 81 R CA 0.382 56.365 56.100 -0.195 0.000 1.116 81 R CB -0.239 30.005 30.300 -0.094 0.000 1.045 81 R HN 0.831 nan 8.270 nan 0.000 0.549 82 G N 0.000 108.664 108.800 -0.227 0.000 5.446 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925