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 2x9t_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.003 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 K N 0.997 121.392 120.400 -0.008 0.000 2.367 3 K HA 0.088 4.408 4.320 0.001 0.000 0.275 3 K C 0.493 177.102 176.600 0.015 0.000 1.125 3 K CA 0.014 56.293 56.287 -0.013 0.000 1.133 3 K CB 0.218 32.705 32.500 -0.021 0.000 0.875 3 K HN 0.272 nan 8.250 nan 0.000 0.467 4 K N 2.200 122.622 120.400 0.036 0.000 2.469 4 K HA 0.028 4.348 4.320 0.001 0.000 0.274 4 K C -0.809 175.863 176.600 0.120 0.000 0.983 4 K CA 0.100 56.435 56.287 0.080 0.000 0.974 4 K CB 0.679 33.256 32.500 0.127 0.000 0.913 4 K HN 0.252 nan 8.250 nan 0.000 0.493 5 V N 5.997 125.952 119.914 0.068 0.000 2.623 5 V HA 0.406 4.526 4.120 0.001 0.000 0.304 5 V C -0.558 175.511 176.094 -0.041 0.000 1.054 5 V CA -0.800 61.524 62.300 0.040 0.000 0.882 5 V CB 1.309 33.145 31.823 0.021 0.000 1.002 5 V HN 0.690 nan 8.190 nan 0.000 0.424 6 L N 3.297 124.442 121.223 -0.131 0.000 2.271 6 L HA 0.954 5.294 4.340 0.001 0.000 0.265 6 L C 0.047 176.804 176.870 -0.188 0.000 1.013 6 L CA -0.674 54.039 54.840 -0.211 0.000 0.820 6 L CB 2.612 44.413 42.059 -0.430 0.000 1.352 6 L HN 0.765 nan 8.230 nan 0.000 0.443 7 T N -2.074 112.378 114.554 -0.169 0.000 2.916 7 T HA 0.859 5.210 4.350 0.001 0.000 0.305 7 T C -0.523 174.104 174.700 -0.121 0.000 1.119 7 T CA -0.419 61.604 62.100 -0.128 0.000 1.008 7 T CB 2.198 71.021 68.868 -0.075 0.000 1.129 7 T HN 1.035 nan 8.240 nan 0.000 0.480 8 G N 0.513 109.249 108.800 -0.107 0.000 2.430 8 G HA2 0.595 4.556 3.960 0.001 0.000 0.300 8 G HA3 0.595 4.556 3.960 0.001 0.000 0.300 8 G C -0.901 173.956 174.900 -0.072 0.000 1.330 8 G CA -0.148 44.901 45.100 -0.087 0.000 0.813 8 G HN 1.649 nan 8.290 nan 0.000 0.487 9 V N -1.507 118.368 119.914 -0.065 0.000 2.743 9 V HA 0.776 4.896 4.120 0.001 0.000 0.301 9 V C 0.249 176.300 176.094 -0.072 0.000 1.057 9 V CA -0.938 61.332 62.300 -0.051 0.000 1.006 9 V CB 1.464 33.265 31.823 -0.038 0.000 1.024 9 V HN 0.745 nan 8.190 nan 0.000 0.473 10 V N 4.366 124.253 119.914 -0.044 0.000 2.334 10 V HA 0.264 4.385 4.120 0.001 0.000 0.267 10 V C 0.682 176.748 176.094 -0.046 0.000 1.040 10 V CA 0.035 62.308 62.300 -0.045 0.000 0.866 10 V CB 0.991 32.815 31.823 0.002 0.000 1.019 10 V HN 0.955 nan 8.190 nan 0.000 0.468 11 V N 1.578 121.430 119.914 -0.104 0.000 2.955 11 V HA 0.665 4.786 4.120 0.001 0.000 0.379 11 V C 0.201 176.280 176.094 -0.025 0.000 1.288 11 V CA -0.011 62.235 62.300 -0.090 0.000 1.358 11 V CB -0.049 31.593 31.823 -0.302 0.000 1.406 11 V HN 0.751 nan 8.190 nan 0.000 0.569 12 S N 1.563 117.263 115.700 0.000 0.000 2.635 12 S HA 0.255 4.725 4.470 0.001 0.000 0.327 12 S C -0.555 174.063 174.600 0.030 0.000 0.917 12 S CA 0.184 58.402 58.200 0.029 0.000 0.827 12 S CB 1.324 64.541 63.200 0.028 0.000 1.065 12 S HN 0.830 nan 8.310 nan 0.000 0.474 13 D N 3.397 123.821 120.400 0.039 0.000 2.520 13 D HA 0.131 4.771 4.640 0.001 0.000 0.223 13 D C 0.661 176.984 176.300 0.039 0.000 1.186 13 D CA -0.297 53.727 54.000 0.040 0.000 0.821 13 D CB 0.071 40.896 40.800 0.042 0.000 1.072 13 D HN 0.547 nan 8.370 nan 0.000 0.518 14 K N 0.084 120.507 120.400 0.040 0.000 2.589 14 K HA 0.049 4.370 4.320 0.001 0.000 0.195 14 K C 0.901 177.523 176.600 0.037 0.000 1.040 14 K CA 0.572 56.882 56.287 0.038 0.000 0.950 14 K CB 0.026 32.551 32.500 0.042 0.000 0.781 14 K HN 0.256 nan 8.250 nan 0.000 0.486 15 M N 0.529 120.152 119.600 0.039 0.000 2.644 15 M HA 0.151 4.631 4.480 0.001 0.000 0.316 15 M C -0.496 175.828 176.300 0.041 0.000 1.200 15 M CA -0.650 54.675 55.300 0.041 0.000 0.944 15 M CB 2.095 34.722 32.600 0.046 0.000 1.691 15 M HN -0.082 nan 8.290 nan 0.000 0.471 16 Q N 1.816 121.641 119.800 0.043 0.000 2.296 16 Q HA 0.146 4.487 4.340 0.001 0.000 0.263 16 Q C -0.605 175.427 176.000 0.055 0.000 1.026 16 Q CA 0.119 55.948 55.803 0.043 0.000 0.912 16 Q CB 0.241 29.004 28.738 0.042 0.000 1.198 16 Q HN 0.486 nan 8.270 nan 0.000 0.407 17 K N 0.605 121.028 120.400 0.039 0.000 3.071 17 K HA -0.179 4.141 4.320 0.001 0.000 0.265 17 K C -0.772 175.851 176.600 0.039 0.000 1.060 17 K CA 0.676 56.973 56.287 0.016 0.000 0.767 17 K CB -1.562 30.964 32.500 0.043 0.000 1.241 17 K HN 0.611 nan 8.250 nan 0.000 0.486 18 T N -0.457 114.127 114.554 0.050 0.000 2.932 18 T HA 0.553 4.904 4.350 0.001 0.000 0.318 18 T C -0.904 173.823 174.700 0.045 0.000 1.265 18 T CA -0.495 61.645 62.100 0.066 0.000 1.036 18 T CB 2.440 71.361 68.868 0.089 0.000 1.209 18 T HN 0.212 nan 8.240 nan 0.000 0.484 19 V N -0.514 119.420 119.914 0.033 0.000 2.925 19 V HA 0.826 4.947 4.120 0.001 0.000 0.311 19 V C -0.441 175.654 176.094 0.001 0.000 1.104 19 V CA -0.873 61.435 62.300 0.014 0.000 0.954 19 V CB 1.984 33.805 31.823 -0.003 0.000 1.022 19 V HN 0.827 nan 8.190 nan 0.000 0.427 20 T N 3.317 117.864 114.554 -0.013 0.000 2.738 20 T HA 0.556 4.906 4.350 0.001 0.000 0.298 20 T C -0.174 174.481 174.700 -0.075 0.000 0.962 20 T CA -0.189 61.891 62.100 -0.034 0.000 0.972 20 T CB 0.924 69.764 68.868 -0.046 0.000 0.928 20 T HN 0.691 nan 8.240 nan 0.000 0.474 21 V N 5.281 125.158 119.914 -0.061 0.000 2.370 21 V HA 0.342 4.463 4.120 0.001 0.000 0.279 21 V C -0.028 176.017 176.094 -0.081 0.000 1.029 21 V CA -0.973 61.273 62.300 -0.090 0.000 0.870 21 V CB 1.253 33.007 31.823 -0.114 0.000 0.984 21 V HN 0.609 nan 8.190 nan 0.000 0.451 22 L N 7.376 128.520 121.223 -0.132 0.000 2.281 22 L HA 0.555 4.895 4.340 0.001 0.000 0.285 22 L C -0.267 176.565 176.870 -0.064 0.000 1.074 22 L CA 0.317 55.085 54.840 -0.120 0.000 0.817 22 L CB 1.278 43.204 42.059 -0.221 0.000 1.168 22 L HN 0.444 nan 8.230 nan 0.000 0.434 23 V N 5.745 125.655 119.914 -0.008 0.000 2.487 23 V HA 0.514 4.634 4.120 0.001 0.000 0.298 23 V C 0.053 176.160 176.094 0.022 0.000 1.028 23 V CA -0.760 61.524 62.300 -0.026 0.000 0.860 23 V CB 1.701 33.463 31.823 -0.102 0.000 0.991 23 V HN 0.786 nan 8.190 nan 0.000 0.427 24 E N 3.879 124.085 120.200 0.009 0.000 2.259 24 E HA 0.877 5.227 4.350 0.001 0.000 0.257 24 E C -0.707 175.918 176.600 0.040 0.000 0.998 24 E CA -0.969 55.451 56.400 0.034 0.000 0.866 24 E CB 2.585 32.299 29.700 0.024 0.000 1.220 24 E HN 0.760 nan 8.360 nan 0.000 0.415 25 R N -0.357 120.182 120.500 0.066 0.000 2.753 25 R HA 0.293 4.634 4.340 0.001 0.000 0.272 25 R C -1.295 175.070 176.300 0.108 0.000 1.034 25 R CA -0.748 55.407 56.100 0.091 0.000 0.869 25 R CB 0.908 31.283 30.300 0.125 0.000 1.264 25 R HN 0.382 nan 8.270 nan 0.000 0.481 26 Q N 0.739 120.605 119.800 0.111 0.000 2.486 26 Q HA 0.798 5.138 4.340 0.001 0.000 0.274 26 Q C -1.056 175.068 176.000 0.207 0.000 1.076 26 Q CA -1.041 54.786 55.803 0.039 0.000 0.872 26 Q CB 2.313 31.050 28.738 -0.001 0.000 1.383 26 Q HN 0.609 nan 8.270 nan 0.000 0.478 27 F N -3.802 116.165 119.950 0.028 0.000 2.822 27 F HA 0.352 4.880 4.527 0.000 0.000 0.323 27 F C -3.287 172.539 175.800 0.044 0.000 1.133 27 F CA -2.118 55.898 58.000 0.027 0.000 0.941 27 F CB -0.083 38.927 39.000 0.016 0.000 1.263 27 F HN 0.198 nan 8.300 nan 0.000 0.451 28 P HA 0.105 nan 4.420 nan 0.000 0.271 28 P C -0.669 176.844 177.300 0.354 0.000 1.233 28 P CA 0.315 63.556 63.100 0.235 0.000 0.764 28 P CB 0.201 32.006 31.700 0.174 0.000 0.825 29 H N 7.849 127.016 119.070 0.163 0.000 3.091 29 H HA 0.005 4.561 4.556 0.001 0.000 0.289 29 H C -1.067 174.359 175.328 0.164 0.000 0.995 29 H CA -1.430 54.743 56.048 0.210 0.000 1.461 29 H CB 0.430 30.286 29.762 0.157 0.000 1.510 29 H HN 0.337 nan 8.280 nan 0.000 0.546 30 P HA -0.257 nan 4.420 nan 0.000 0.221 30 P C 1.178 178.555 177.300 0.127 0.000 1.153 30 P CA 1.261 64.393 63.100 0.053 0.000 0.858 30 P CB 0.461 32.114 31.700 -0.077 0.000 0.783 31 L N -4.226 117.197 121.223 0.335 0.000 2.806 31 L HA 0.274 4.615 4.340 0.001 0.000 0.242 31 L C 1.772 178.430 176.870 -0.354 0.000 1.068 31 L CA 0.597 55.383 54.840 -0.090 0.000 0.923 31 L CB -0.309 41.555 42.059 -0.326 0.000 1.364 31 L HN -0.292 nan 8.230 nan 0.000 0.511 32 Y N -0.154 120.140 120.300 -0.009 0.000 2.468 32 Y HA 0.460 5.010 4.550 0.001 0.000 0.268 32 Y C 1.939 177.796 175.900 -0.071 0.000 1.177 32 Y CA 0.359 58.328 58.100 -0.219 0.000 1.265 32 Y CB 0.264 38.385 38.460 -0.564 0.000 1.103 32 Y HN 0.260 nan 8.280 nan 0.000 0.522 33 G N 0.878 109.763 108.800 0.141 0.000 3.781 33 G HA2 -0.482 3.479 3.960 0.001 0.000 0.224 33 G HA3 -0.482 3.479 3.960 0.001 0.000 0.224 33 G C 0.708 175.682 174.900 0.124 0.000 1.335 33 G CA 0.665 45.840 45.100 0.126 0.000 1.052 33 G HN 0.391 nan 8.290 nan 0.000 0.598 34 K N 1.074 121.525 120.400 0.085 0.000 2.599 34 K HA 0.118 4.438 4.320 0.001 0.000 0.275 34 K C 0.531 177.153 176.600 0.036 0.000 0.983 34 K CA 0.472 56.786 56.287 0.045 0.000 1.076 34 K CB 0.136 32.644 32.500 0.012 0.000 0.822 34 K HN 0.409 nan 8.250 nan 0.000 0.485 35 V N 6.777 126.686 119.914 -0.009 0.000 2.508 35 V HA 0.151 4.271 4.120 0.001 0.000 0.281 35 V C 0.506 176.518 176.094 -0.138 0.000 1.041 35 V CA -0.154 62.107 62.300 -0.065 0.000 1.016 35 V CB -0.132 31.664 31.823 -0.044 0.000 0.984 35 V HN 0.611 nan 8.190 nan 0.000 0.478 36 I N 1.822 122.201 120.570 -0.317 0.000 2.603 36 I HA 0.704 4.874 4.170 0.001 0.000 0.300 36 I C -0.456 175.392 176.117 -0.448 0.000 1.017 36 I CA -0.938 60.147 61.300 -0.359 0.000 1.098 36 I CB 1.862 39.641 38.000 -0.369 0.000 1.279 36 I HN 0.494 nan 8.210 nan 0.000 0.437 37 K N 4.310 124.573 120.400 -0.228 0.000 2.164 37 K HA 0.666 4.986 4.320 0.001 0.000 0.258 37 K C -1.103 175.465 176.600 -0.052 0.000 0.951 37 K CA -0.751 55.460 56.287 -0.126 0.000 0.844 37 K CB 1.991 34.458 32.500 -0.056 0.000 1.099 37 K HN 0.800 nan 8.250 nan 0.000 0.435 38 R N 0.631 121.151 120.500 0.034 0.000 2.739 38 R HA 0.374 4.714 4.340 0.001 0.000 0.271 38 R C -1.560 174.802 176.300 0.103 0.000 1.010 38 R CA -0.428 55.729 56.100 0.096 0.000 0.897 38 R CB 1.908 32.325 30.300 0.195 0.000 1.236 38 R HN 0.826 nan 8.270 nan 0.000 0.466 39 S N 1.201 116.959 115.700 0.098 0.000 2.667 39 S HA 0.733 5.203 4.470 0.001 0.000 0.292 39 S C -1.298 173.358 174.600 0.094 0.000 1.126 39 S CA -0.969 57.287 58.200 0.093 0.000 0.881 39 S CB 2.226 65.474 63.200 0.080 0.000 1.132 39 S HN 0.581 nan 8.310 nan 0.000 0.492 40 K N 0.216 120.676 120.400 0.099 0.000 2.557 40 K HA 0.383 4.704 4.320 0.001 0.000 0.261 40 K C -1.870 174.771 176.600 0.067 0.000 0.932 40 K CA -0.603 55.721 56.287 0.061 0.000 0.829 40 K CB 1.646 34.183 32.500 0.063 0.000 1.358 40 K HN 0.711 nan 8.250 nan 0.000 0.430 41 K N 2.646 123.011 120.400 -0.058 0.000 2.156 41 K HA 0.323 4.643 4.320 0.001 0.000 0.271 41 K C -1.312 175.177 176.600 -0.185 0.000 0.995 41 K CA -0.685 55.572 56.287 -0.049 0.000 0.890 41 K CB 0.978 33.442 32.500 -0.061 0.000 1.073 41 K HN 0.350 nan 8.250 nan 0.000 0.454 42 Y N 1.689 121.909 120.300 -0.133 0.000 2.376 42 Y HA 0.294 4.844 4.550 0.000 0.000 0.340 42 Y C -0.199 175.651 175.900 -0.084 0.000 0.965 42 Y CA -0.871 57.145 58.100 -0.142 0.000 1.078 42 Y CB 1.296 39.565 38.460 -0.319 0.000 1.193 42 Y HN 0.276 nan 8.280 nan 0.000 0.452 43 L N 4.229 125.508 121.223 0.094 0.000 2.268 43 L HA 0.656 4.996 4.340 0.001 0.000 0.289 43 L C 0.148 177.102 176.870 0.140 0.000 1.064 43 L CA -0.548 54.344 54.840 0.086 0.000 0.824 43 L CB 0.308 42.407 42.059 0.067 0.000 1.202 43 L HN 0.719 nan 8.230 nan 0.000 0.433 44 A N 2.244 125.127 122.820 0.106 0.000 2.325 44 A HA 0.457 4.777 4.320 0.001 0.000 0.333 44 A C -0.848 176.814 177.584 0.130 0.000 1.155 44 A CA -0.578 51.536 52.037 0.127 0.000 0.814 44 A CB 0.701 19.725 19.000 0.040 0.000 1.206 44 A HN 0.702 nan 8.150 nan 0.000 0.482 45 H N 0.838 119.935 119.070 0.046 0.000 2.767 45 H HA 0.399 4.956 4.556 0.001 0.000 0.316 45 H C -1.142 174.205 175.328 0.030 0.000 1.059 45 H CA 0.323 56.393 56.048 0.038 0.000 1.461 45 H CB 0.747 30.534 29.762 0.041 0.000 1.475 45 H HN 0.506 nan 8.280 nan 0.000 0.531 46 D N 6.963 127.161 120.400 -0.337 0.000 2.412 46 D HA 0.169 4.809 4.640 0.001 0.000 0.276 46 D C -2.157 173.941 176.300 -0.338 0.000 1.196 46 D CA -2.181 51.697 54.000 -0.202 0.000 0.905 46 D CB 1.057 41.868 40.800 0.019 0.000 1.081 46 D HN 0.420 nan 8.370 nan 0.000 0.502 47 P HA -0.027 nan 4.420 nan 0.000 0.261 47 P C -0.018 177.231 177.300 -0.086 0.000 1.297 47 P CA 0.660 63.589 63.100 -0.286 0.000 0.757 47 P CB 0.313 31.925 31.700 -0.146 0.000 1.149 48 E N -1.340 118.827 120.200 -0.056 0.000 2.671 48 E HA 0.028 4.379 4.350 0.001 0.000 0.204 48 E C -0.313 176.279 176.600 -0.014 0.000 0.940 48 E CA -0.388 55.998 56.400 -0.024 0.000 1.328 48 E CB 0.207 29.893 29.700 -0.024 0.000 1.214 48 E HN -0.043 nan 8.360 nan 0.000 0.624 49 E N 1.519 121.726 120.200 0.011 0.000 2.199 49 E HA -0.238 4.113 4.350 0.001 0.000 0.208 49 E C 0.482 177.087 176.600 0.008 0.000 1.310 49 E CA 1.152 57.575 56.400 0.038 0.000 0.709 49 E CB -0.925 28.786 29.700 0.019 0.000 1.127 49 E HN 0.543 nan 8.360 nan 0.000 0.354 50 K N -0.770 119.607 120.400 -0.038 0.000 2.358 50 K HA 0.044 4.364 4.320 0.001 0.000 0.197 50 K C -0.153 176.219 176.600 -0.381 0.000 1.025 50 K CA 0.065 56.204 56.287 -0.245 0.000 1.104 50 K CB 0.391 32.661 32.500 -0.383 0.000 0.855 50 K HN 0.046 nan 8.250 nan 0.000 0.531 51 Y N 2.977 123.264 120.300 -0.021 0.000 2.388 51 Y HA 0.271 4.822 4.550 0.001 0.000 0.328 51 Y C 0.194 176.086 175.900 -0.013 0.000 0.963 51 Y CA -1.339 56.751 58.100 -0.017 0.000 1.240 51 Y CB 1.118 39.567 38.460 -0.019 0.000 1.118 51 Y HN -0.045 nan 8.280 nan 0.000 0.484 52 K N 1.324 121.783 120.400 0.098 0.000 2.720 52 K HA 0.469 4.789 4.320 0.001 0.000 0.281 52 K C -0.516 176.121 176.600 0.061 0.000 1.019 52 K CA -0.700 55.625 56.287 0.064 0.000 1.088 52 K CB 0.420 32.939 32.500 0.031 0.000 1.449 52 K HN 0.412 nan 8.250 nan 0.000 0.542 53 L N 0.084 121.332 121.223 0.041 0.000 2.482 53 L HA 0.141 4.482 4.340 0.001 0.000 0.273 53 L C 1.753 178.643 176.870 0.032 0.000 1.228 53 L CA 2.291 57.152 54.840 0.034 0.000 0.827 53 L CB -0.279 41.800 42.059 0.034 0.000 1.099 53 L HN 1.053 nan 8.230 nan 0.000 0.494 54 G N 0.715 109.531 108.800 0.026 0.000 2.458 54 G HA2 -0.300 3.660 3.960 0.001 0.000 0.237 54 G HA3 -0.300 3.660 3.960 0.001 0.000 0.237 54 G C 0.246 175.162 174.900 0.027 0.000 1.113 54 G CA 0.216 45.330 45.100 0.023 0.000 0.655 54 G HN 0.623 nan 8.290 nan 0.000 0.513 55 D N 0.887 121.313 120.400 0.044 0.000 2.531 55 D HA 0.394 5.034 4.640 0.001 0.000 0.239 55 D C 0.346 176.674 176.300 0.047 0.000 1.144 55 D CA 0.407 54.448 54.000 0.068 0.000 0.869 55 D CB 1.382 42.267 40.800 0.140 0.000 1.160 55 D HN 0.309 nan 8.370 nan 0.000 0.484 56 V N 3.972 123.910 119.914 0.039 0.000 2.328 56 V HA 0.375 4.495 4.120 0.001 0.000 0.278 56 V C 0.363 176.466 176.094 0.015 0.000 1.021 56 V CA -0.550 61.756 62.300 0.010 0.000 0.838 56 V CB 1.054 32.879 31.823 0.003 0.000 0.999 56 V HN 0.427 nan 8.190 nan 0.000 0.447 57 V N 2.391 122.291 119.914 -0.023 0.000 3.155 57 V HA 0.752 4.872 4.120 0.001 0.000 0.313 57 V C -0.589 175.455 176.094 -0.084 0.000 1.162 57 V CA -0.992 61.282 62.300 -0.043 0.000 1.048 57 V CB 2.368 34.117 31.823 -0.122 0.000 1.092 57 V HN 0.750 nan 8.190 nan 0.000 0.447 58 E N 1.472 121.624 120.200 -0.079 0.000 2.183 58 E HA 0.638 4.988 4.350 0.001 0.000 0.271 58 E C -1.363 175.180 176.600 -0.096 0.000 0.919 58 E CA -0.778 55.572 56.400 -0.082 0.000 0.781 58 E CB 2.219 31.896 29.700 -0.039 0.000 1.140 58 E HN 0.503 nan 8.360 nan 0.000 0.402 59 I N 2.797 123.302 120.570 -0.108 0.000 2.646 59 I HA 0.456 4.626 4.170 0.001 0.000 0.299 59 I C -0.094 176.086 176.117 0.106 0.000 1.036 59 I CA -0.878 60.399 61.300 -0.038 0.000 1.074 59 I CB 1.521 39.432 38.000 -0.149 0.000 1.258 59 I HN 0.609 nan 8.210 nan 0.000 0.430 60 I N 3.210 123.910 120.570 0.217 0.000 2.530 60 I HA 0.321 4.491 4.170 0.001 0.000 0.297 60 I C 0.381 176.574 176.117 0.127 0.000 1.011 60 I CA -0.624 60.793 61.300 0.195 0.000 1.107 60 I CB 1.880 39.920 38.000 0.067 0.000 1.285 60 I HN 0.695 nan 8.210 nan 0.000 0.436 61 E N 4.735 124.888 120.200 -0.078 0.000 2.558 61 E HA 0.055 4.406 4.350 0.001 0.000 0.255 61 E C -1.080 175.283 176.600 -0.395 0.000 0.968 61 E CA 0.418 56.447 56.400 -0.619 0.000 0.939 61 E CB 0.561 30.073 29.700 -0.314 0.000 0.921 61 E HN 0.611 nan 8.360 nan 0.000 0.477 62 S N 3.506 118.915 115.700 -0.485 0.000 2.709 62 S HA 0.385 4.855 4.470 0.001 0.000 0.302 62 S C -0.642 173.841 174.600 -0.195 0.000 1.127 62 S CA -0.946 57.115 58.200 -0.230 0.000 0.905 62 S CB 1.451 64.576 63.200 -0.124 0.000 1.151 62 S HN 0.590 nan 8.310 nan 0.000 0.510 63 R N 1.405 121.833 120.500 -0.119 0.000 2.491 63 R HA 0.189 4.529 4.340 0.001 0.000 0.283 63 R C -2.750 173.493 176.300 -0.094 0.000 1.072 63 R CA -1.167 54.876 56.100 -0.095 0.000 1.048 63 R CB -0.314 29.944 30.300 -0.069 0.000 0.983 63 R HN 0.240 nan 8.270 nan 0.000 0.450 64 P HA -0.089 nan 4.420 nan 0.000 0.259 64 P C -0.081 177.174 177.300 -0.074 0.000 1.163 64 P CA 0.708 63.769 63.100 -0.065 0.000 0.760 64 P CB 0.253 31.924 31.700 -0.049 0.000 0.762 65 I N 1.147 121.671 120.570 -0.077 0.000 4.057 65 I HA 0.079 4.250 4.170 0.001 0.000 0.334 65 I C 0.684 176.751 176.117 -0.084 0.000 1.308 65 I CA 0.341 61.566 61.300 -0.124 0.000 1.125 65 I CB 0.148 38.032 38.000 -0.193 0.000 1.034 65 I HN 0.481 nan 8.210 nan 0.000 0.401 66 S N -0.465 115.210 115.700 -0.042 0.000 2.684 66 S HA 0.110 4.580 4.470 0.001 0.000 0.268 66 S C -0.783 173.813 174.600 -0.006 0.000 0.982 66 S CA -1.083 57.104 58.200 -0.021 0.000 0.949 66 S CB 0.949 64.143 63.200 -0.010 0.000 1.213 66 S HN 0.079 nan 8.310 nan 0.000 0.468 67 K N 0.527 120.926 120.400 -0.001 0.000 2.397 67 K HA 0.205 4.526 4.320 0.001 0.000 0.265 67 K C 0.877 177.484 176.600 0.013 0.000 0.982 67 K CA 0.569 56.857 56.287 0.003 0.000 0.931 67 K CB 0.056 32.557 32.500 0.002 0.000 0.943 67 K HN 0.688 nan 8.250 nan 0.000 0.501 68 R N 0.091 120.601 120.500 0.015 0.000 4.052 68 R HA -0.239 4.101 4.340 0.001 0.000 0.436 68 R C -0.494 175.842 176.300 0.059 0.000 0.976 68 R CA 1.895 58.010 56.100 0.025 0.000 1.625 68 R CB -1.054 29.254 30.300 0.014 0.000 2.267 68 R HN 0.591 nan 8.270 nan 0.000 0.525 69 K N 1.209 121.644 120.400 0.058 0.000 2.300 69 K HA 0.262 4.582 4.320 0.001 0.000 0.264 69 K C 0.178 176.823 176.600 0.076 0.000 1.083 69 K CA -0.254 56.087 56.287 0.091 0.000 0.958 69 K CB 1.025 33.563 32.500 0.064 0.000 1.318 69 K HN -0.042 nan 8.250 nan 0.000 0.448 70 R N 1.890 122.479 120.500 0.149 0.000 2.690 70 R HA 0.297 4.637 4.340 0.001 0.000 0.419 70 R C -1.340 174.869 176.300 -0.151 0.000 1.090 70 R CA -0.157 55.944 56.100 0.002 0.000 1.064 70 R CB 0.252 30.541 30.300 -0.019 0.000 1.391 70 R HN 0.342 nan 8.270 nan 0.000 0.586 71 F N -0.832 119.152 119.950 0.057 0.000 2.604 71 F HA 0.458 4.986 4.527 0.000 0.000 0.316 71 F C 0.038 175.866 175.800 0.047 0.000 1.136 71 F CA -0.804 57.225 58.000 0.048 0.000 0.989 71 F CB 1.692 40.732 39.000 0.068 0.000 1.258 71 F HN -0.256 nan 8.300 nan 0.000 0.451 72 R N 1.461 122.079 120.500 0.197 0.000 2.598 72 R HA 0.727 5.067 4.340 0.001 0.000 0.279 72 R C -1.182 175.164 176.300 0.075 0.000 0.984 72 R CA -1.114 55.075 56.100 0.148 0.000 0.999 72 R CB 1.925 32.294 30.300 0.114 0.000 1.114 72 R HN 0.350 nan 8.270 nan 0.000 0.493 73 V N 4.818 124.717 119.914 -0.023 0.000 2.405 73 V HA -0.038 4.082 4.120 0.001 0.000 0.264 73 V C 1.452 177.482 176.094 -0.105 0.000 1.048 73 V CA 0.034 62.216 62.300 -0.196 0.000 0.966 73 V CB 0.632 32.120 31.823 -0.558 0.000 1.015 73 V HN 0.660 nan 8.190 nan 0.000 0.477 74 L N 5.994 127.178 121.223 -0.064 0.000 1.890 74 L HA 0.137 4.477 4.340 0.001 0.000 0.219 74 L C 1.202 178.106 176.870 0.057 0.000 1.104 74 L CA 1.686 56.530 54.840 0.006 0.000 0.792 74 L CB -0.099 41.965 42.059 0.007 0.000 0.887 74 L HN 0.849 nan 8.230 nan 0.000 0.432 75 R N -0.508 120.028 120.500 0.061 0.000 2.808 75 R HA 0.510 4.850 4.340 0.001 0.000 0.272 75 R C -1.040 175.370 176.300 0.183 0.000 0.995 75 R CA -0.917 55.269 56.100 0.144 0.000 0.917 75 R CB 1.333 31.684 30.300 0.085 0.000 1.217 75 R HN 0.140 nan 8.270 nan 0.000 0.471 76 L N 1.813 123.192 121.223 0.259 0.000 2.350 76 L HA 0.336 4.677 4.340 0.001 0.000 0.275 76 L C -0.360 176.569 176.870 0.097 0.000 1.099 76 L CA 0.088 55.061 54.840 0.222 0.000 0.808 76 L CB 1.703 43.862 42.059 0.168 0.000 1.149 76 L HN 0.692 nan 8.230 nan 0.000 0.442 77 V N 2.290 122.247 119.914 0.072 0.000 4.960 77 V HA 0.260 4.380 4.120 0.001 0.000 0.172 77 V C -0.141 175.971 176.094 0.030 0.000 1.014 77 V CA 0.086 62.409 62.300 0.038 0.000 1.452 77 V CB -0.066 31.771 31.823 0.023 0.000 2.245 77 V HN 0.862 nan 8.190 nan 0.000 0.371 78 E N 1.228 121.442 120.200 0.023 0.000 2.130 78 E HA 0.396 4.746 4.350 0.001 0.000 0.284 78 E C -0.607 176.007 176.600 0.023 0.000 1.018 78 E CA 0.017 56.427 56.400 0.018 0.000 0.817 78 E CB 1.444 31.151 29.700 0.011 0.000 1.078 78 E HN 0.260 nan 8.360 nan 0.000 0.396 79 S N 3.379 119.090 115.700 0.019 0.000 2.513 79 S HA 0.546 5.016 4.470 0.001 0.000 0.276 79 S C 0.237 174.846 174.600 0.014 0.000 1.254 79 S CA 0.528 58.740 58.200 0.020 0.000 1.053 79 S CB 0.379 63.584 63.200 0.008 0.000 0.958 79 S HN 1.023 nan 8.310 nan 0.000 0.491 80 G N 4.469 113.279 108.800 0.017 0.000 3.269 80 G HA2 -0.063 3.897 3.960 0.001 0.000 0.668 80 G HA3 -0.063 3.897 3.960 0.001 0.000 0.668 80 G C -0.522 174.385 174.900 0.013 0.000 1.100 80 G CA -0.783 44.325 45.100 0.014 0.000 0.940 80 G HN 0.633 nan 8.290 nan 0.000 0.438 81 R N 2.805 123.314 120.500 0.014 0.000 2.499 81 R HA 0.137 4.478 4.340 0.001 0.000 0.252 81 R C 1.620 177.930 176.300 0.017 0.000 1.309 81 R CA -0.679 55.429 56.100 0.013 0.000 1.425 81 R CB -0.224 30.082 30.300 0.011 0.000 1.392 81 R HN 0.541 nan 8.270 nan 0.000 0.766 82 M N 0.635 120.246 119.600 0.018 0.000 2.435 82 M HA -0.139 4.341 4.480 0.001 0.000 0.262 82 M C 1.430 177.744 176.300 0.024 0.000 1.065 82 M CA 1.396 56.710 55.300 0.023 0.000 1.076 82 M CB -0.667 31.945 32.600 0.020 0.000 1.403 82 M HN 0.226 nan 8.290 nan 0.000 0.454 83 D N 0.036 120.447 120.400 0.018 0.000 2.218 83 D HA -0.174 4.466 4.640 0.001 0.000 0.204 83 D C 1.950 178.264 176.300 0.022 0.000 0.976 83 D CA 1.101 55.111 54.000 0.016 0.000 0.853 83 D CB -0.495 40.312 40.800 0.011 0.000 0.939 83 D HN 0.384 nan 8.370 nan 0.000 0.481 84 L N 0.242 121.481 121.223 0.027 0.000 2.221 84 L HA -0.019 4.321 4.340 0.001 0.000 0.202 84 L C 2.827 179.738 176.870 0.067 0.000 1.074 84 L CA 0.142 55.004 54.840 0.037 0.000 0.795 84 L CB -0.228 41.845 42.059 0.023 0.000 0.960 84 L HN -0.129 nan 8.230 nan 0.000 0.458 85 V N 0.431 120.383 119.914 0.063 0.000 2.370 85 V HA -0.303 3.817 4.120 0.001 0.000 0.252 85 V C 2.604 178.771 176.094 0.122 0.000 1.068 85 V CA 1.765 64.125 62.300 0.101 0.000 1.061 85 V CB -0.464 31.402 31.823 0.071 0.000 0.656 85 V HN 0.459 nan 8.190 nan 0.000 0.455 86 E N -0.141 120.099 120.200 0.067 0.000 2.028 86 E HA -0.155 4.195 4.350 0.001 0.000 0.191 86 E C 2.244 178.864 176.600 0.033 0.000 0.988 86 E CA 0.813 57.234 56.400 0.036 0.000 0.799 86 E CB -0.491 29.218 29.700 0.016 0.000 0.755 86 E HN 0.480 nan 8.360 nan 0.000 0.447 87 K N 0.517 120.943 120.400 0.044 0.000 2.163 87 K HA -0.224 4.096 4.320 0.001 0.000 0.210 87 K C 2.173 178.810 176.600 0.063 0.000 1.048 87 K CA 1.405 57.716 56.287 0.040 0.000 0.928 87 K CB -0.705 31.825 32.500 0.051 0.000 0.716 87 K HN 0.272 nan 8.250 nan 0.000 0.459 88 Y N 1.129 121.414 120.300 -0.024 0.000 2.163 88 Y HA -0.019 4.531 4.550 0.000 0.000 0.288 88 Y C 2.250 178.126 175.900 -0.040 0.000 1.112 88 Y CA 0.991 59.076 58.100 -0.024 0.000 1.104 88 Y CB -0.590 37.867 38.460 -0.006 0.000 1.016 88 Y HN -0.138 nan 8.280 nan 0.000 0.497 89 L N 0.119 121.254 121.223 -0.147 0.000 2.081 89 L HA -0.282 4.058 4.340 0.001 0.000 0.212 89 L C 2.226 178.958 176.870 -0.230 0.000 1.080 89 L CA 1.204 55.904 54.840 -0.233 0.000 0.754 89 L CB -0.677 41.360 42.059 -0.037 0.000 0.893 89 L HN 0.358 nan 8.230 nan 0.000 0.433 90 I N -0.488 119.988 120.570 -0.157 0.000 2.439 90 I HA -0.207 3.964 4.170 0.001 0.000 0.251 90 I C 2.581 178.563 176.117 -0.225 0.000 1.139 90 I CA 1.199 62.409 61.300 -0.150 0.000 1.438 90 I CB -1.157 36.789 38.000 -0.090 0.000 1.085 90 I HN 0.317 nan 8.210 nan 0.000 0.427 91 R N 1.036 121.381 120.500 -0.259 0.000 2.148 91 R HA -0.092 4.249 4.340 0.001 0.000 0.223 91 R C 2.345 178.278 176.300 -0.613 0.000 1.088 91 R CA 0.896 56.797 56.100 -0.331 0.000 0.985 91 R CB -0.022 30.148 30.300 -0.217 0.000 0.880 91 R HN 0.171 nan 8.270 nan 0.000 0.451 92 R N 0.078 120.222 120.500 -0.593 0.000 2.280 92 R HA -0.029 4.311 4.340 0.001 0.000 0.195 92 R C 1.994 178.046 176.300 -0.413 0.000 0.935 92 R CA 0.625 56.348 56.100 -0.628 0.000 1.033 92 R CB 0.190 30.198 30.300 -0.487 0.000 0.964 92 R HN 0.346 nan 8.270 nan 0.000 0.489 93 Q N -0.051 119.551 119.800 -0.329 0.000 2.212 93 Q HA -0.040 4.300 4.340 0.001 0.000 0.199 93 Q C 0.648 176.551 176.000 -0.162 0.000 0.950 93 Q CA 0.791 56.487 55.803 -0.177 0.000 0.863 93 Q CB 0.169 28.826 28.738 -0.134 0.000 0.944 93 Q HN 0.227 nan 8.270 nan 0.000 0.465 94 N N 0.052 118.596 118.700 -0.260 0.000 2.520 94 N HA -0.119 4.621 4.740 0.001 0.000 0.185 94 N C 0.956 176.422 175.510 -0.073 0.000 1.068 94 N CA 0.688 53.634 53.050 -0.173 0.000 0.911 94 N CB -0.141 38.228 38.487 -0.197 0.000 0.961 94 N HN 0.348 nan 8.380 nan 0.000 0.446 95 Y N 1.703 121.977 120.300 -0.044 0.000 2.181 95 Y HA -0.072 4.478 4.550 0.000 0.000 0.288 95 Y C 2.184 178.069 175.900 -0.026 0.000 1.146 95 Y CA 0.443 58.522 58.100 -0.035 0.000 1.164 95 Y CB -0.635 37.801 38.460 -0.040 0.000 0.982 95 Y HN 0.156 nan 8.280 nan 0.000 0.515 96 E N -0.475 119.806 120.200 0.134 0.000 2.333 96 E HA -0.147 4.203 4.350 0.001 0.000 0.200 96 E C 1.139 177.769 176.600 0.050 0.000 1.010 96 E CA 1.224 57.665 56.400 0.069 0.000 0.841 96 E CB -0.193 29.529 29.700 0.037 0.000 0.757 96 E HN 0.259 nan 8.360 nan 0.000 0.508 97 S N -0.036 115.695 115.700 0.051 0.000 2.618 97 S HA 0.200 4.671 4.470 0.001 0.000 0.242 97 S C 1.059 175.686 174.600 0.044 0.000 0.972 97 S CA 0.009 58.228 58.200 0.033 0.000 1.004 97 S CB 0.292 63.500 63.200 0.013 0.000 0.778 97 S HN 0.161 nan 8.310 nan 0.000 0.459 98 L N -0.119 121.141 121.223 0.062 0.000 2.953 98 L HA 0.171 4.511 4.340 0.001 0.000 0.258 98 L C 1.310 178.198 176.870 0.030 0.000 1.100 98 L CA -0.006 54.867 54.840 0.056 0.000 0.971 98 L CB -0.162 41.957 42.059 0.100 0.000 1.474 98 L HN 0.258 nan 8.230 nan 0.000 0.540 99 S N 1.071 116.785 115.700 0.023 0.000 2.647 99 S HA 0.104 4.575 4.470 0.001 0.000 0.251 99 S C 0.343 174.945 174.600 0.004 0.000 1.320 99 S CA -0.072 58.131 58.200 0.004 0.000 0.968 99 S CB 0.243 63.443 63.200 -0.000 0.000 1.005 99 S HN 0.257 nan 8.310 nan 0.000 0.576 100 K N 0.229 120.628 120.400 -0.000 0.000 3.365 100 K HA 0.561 4.882 4.320 0.001 0.000 0.187 100 K C -0.067 176.532 176.600 -0.001 0.000 1.062 100 K CA -0.100 56.187 56.287 0.000 0.000 0.882 100 K CB 0.807 33.306 32.500 -0.001 0.000 0.750 100 K HN 0.839 nan 8.250 nan 0.000 0.479 101 R N 0.000 120.500 120.500 -0.000 0.000 2.786 101 R HA 0.000 4.340 4.340 0.001 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535