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 2q30_1_D DATA FIRST_RESID 4 DATA SEQUENCE HXKSHNLLEA VRFDDQRFVX ELVHESENFK IVSFTFKAGQ ELPVHSHNIE DATA SEQUENCE GELNIVVLEG EGEFVGDGDA VIPAPRGAVL VAPISTPHGV RAVTDXKVLV DATA SEQUENCE TIAPPI 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 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.361 175.328 0.054 0.000 0.993 4 H CA 0.000 56.076 56.048 0.047 0.000 1.023 4 H CB 0.000 29.797 29.762 0.058 0.000 1.292 7 S N 1.739 117.255 115.700 -0.305 0.000 2.568 7 S HA 0.667 5.137 4.470 0.000 0.000 0.302 7 S C -1.055 173.247 174.600 -0.496 0.000 1.082 7 S CA -0.744 57.306 58.200 -0.250 0.000 1.009 7 S CB 1.118 64.249 63.200 -0.114 0.000 1.069 7 S HN 0.571 nan 8.310 nan 0.000 0.500 8 H N 1.620 120.665 119.070 -0.041 0.000 2.744 8 H HA 0.363 4.919 4.556 0.001 0.000 0.339 8 H C -1.045 174.262 175.328 -0.036 0.000 1.004 8 H CA -0.806 55.219 56.048 -0.039 0.000 1.257 8 H CB 1.294 31.029 29.762 -0.045 0.000 1.552 8 H HN 0.584 nan 8.280 nan 0.000 0.522 9 N N 3.955 122.684 118.700 0.050 0.000 2.663 9 N HA 0.084 4.824 4.740 0.000 0.000 0.250 9 N C 1.354 176.879 175.510 0.024 0.000 1.129 9 N CA -0.122 52.943 53.050 0.025 0.000 0.995 9 N CB 0.723 39.212 38.487 0.004 0.000 1.324 9 N HN 0.557 nan 8.380 nan 0.000 0.512 10 L N 0.396 121.634 121.223 0.024 0.000 2.362 10 L HA -0.026 4.314 4.340 0.000 0.000 0.219 10 L C 1.276 178.137 176.870 -0.015 0.000 1.134 10 L CA 0.929 55.768 54.840 -0.002 0.000 0.807 10 L CB -0.012 42.040 42.059 -0.011 0.000 0.927 10 L HN 0.391 nan 8.230 nan 0.000 0.447 11 L N -1.178 120.045 121.223 -0.000 0.000 2.769 11 L HA 0.098 4.439 4.340 0.000 0.000 0.240 11 L C 1.941 178.815 176.870 0.007 0.000 1.163 11 L CA -0.056 54.786 54.840 0.004 0.000 0.962 11 L CB 0.174 42.245 42.059 0.019 0.000 1.258 11 L HN 0.172 nan 8.230 nan 0.000 0.513 12 E N 1.599 121.799 120.200 0.001 0.000 2.046 12 E HA -0.015 4.335 4.350 0.000 0.000 0.190 12 E C 0.861 177.463 176.600 0.004 0.000 0.982 12 E CA 0.947 57.349 56.400 0.004 0.000 0.800 12 E CB 0.267 29.968 29.700 0.001 0.000 0.756 12 E HN 0.349 nan 8.360 nan 0.000 0.449 13 A N 1.056 123.871 122.820 -0.008 0.000 3.216 13 A HA 0.360 4.680 4.320 0.000 0.000 0.321 13 A C -0.829 176.731 177.584 -0.041 0.000 1.042 13 A CA -0.568 51.463 52.037 -0.009 0.000 0.838 13 A CB 0.689 19.684 19.000 -0.009 0.000 1.136 13 A HN 0.035 nan 8.150 nan 0.000 0.483 14 V N 2.750 122.634 119.914 -0.051 0.000 2.572 14 V HA 0.301 4.422 4.120 0.000 0.000 0.291 14 V C 0.706 176.667 176.094 -0.221 0.000 1.039 14 V CA 0.193 62.393 62.300 -0.168 0.000 1.055 14 V CB 0.456 32.178 31.823 -0.168 0.000 0.969 14 V HN 0.858 nan 8.190 nan 0.000 0.482 15 R N 3.914 124.207 120.500 -0.345 0.000 2.599 15 R HA 0.737 5.077 4.340 0.000 0.000 0.295 15 R C -1.600 174.449 176.300 -0.419 0.000 0.963 15 R CA -0.640 55.320 56.100 -0.233 0.000 0.883 15 R CB 1.389 31.623 30.300 -0.110 0.000 1.171 15 R HN 0.391 nan 8.270 nan 0.000 0.450 16 F N 0.489 120.442 119.950 0.004 0.000 2.523 16 F HA 0.391 4.918 4.527 0.000 0.000 0.329 16 F C 0.060 175.863 175.800 0.004 0.000 1.061 16 F CA -0.708 57.299 58.000 0.012 0.000 0.967 16 F CB 1.939 40.957 39.000 0.031 0.000 1.218 16 F HN 0.536 nan 8.300 nan 0.000 0.480 17 D N 0.676 121.197 120.400 0.202 0.000 2.649 17 D HA 0.144 4.785 4.640 0.000 0.000 0.249 17 D C 0.155 176.521 176.300 0.110 0.000 1.112 17 D CA -0.350 53.711 54.000 0.101 0.000 0.850 17 D CB 1.885 42.697 40.800 0.020 0.000 1.399 17 D HN 0.572 nan 8.370 nan 0.000 0.503 18 D N 1.506 121.949 120.400 0.073 0.000 2.144 18 D HA -0.141 4.499 4.640 0.000 0.000 0.200 18 D C 1.318 177.646 176.300 0.047 0.000 0.978 18 D CA 1.497 55.532 54.000 0.057 0.000 0.833 18 D CB 0.536 41.357 40.800 0.034 0.000 0.961 18 D HN 0.310 nan 8.370 nan 0.000 0.470 19 Q N -0.448 119.366 119.800 0.023 0.000 2.302 19 Q HA 0.111 4.451 4.340 0.000 0.000 0.202 19 Q C 0.449 176.445 176.000 -0.007 0.000 0.936 19 Q CA 0.653 56.459 55.803 0.005 0.000 0.886 19 Q CB 0.597 29.326 28.738 -0.016 0.000 0.986 19 Q HN 0.468 nan 8.270 nan 0.000 0.487 20 R N -0.923 119.558 120.500 -0.033 0.000 2.712 20 R HA 0.348 4.688 4.340 0.000 0.000 0.272 20 R C -0.605 175.638 176.300 -0.095 0.000 1.032 20 R CA -0.885 55.151 56.100 -0.106 0.000 0.874 20 R CB 0.159 30.271 30.300 -0.313 0.000 1.256 20 R HN -0.105 nan 8.270 nan 0.000 0.468 21 F N 0.251 120.260 119.950 0.098 0.000 2.626 21 F HA 0.360 4.887 4.527 0.000 0.000 0.354 21 F C 0.017 175.778 175.800 -0.065 0.000 1.168 21 F CA -0.710 57.282 58.000 -0.014 0.000 1.368 21 F CB 0.054 38.981 39.000 -0.122 0.000 1.092 21 F HN 0.140 nan 8.300 nan 0.000 0.612 25 L N 3.601 124.715 121.223 -0.180 0.000 2.410 25 L HA 0.168 4.508 4.340 0.000 0.000 0.273 25 L C 0.130 176.900 176.870 -0.167 0.000 1.144 25 L CA 0.568 55.314 54.840 -0.158 0.000 0.863 25 L CB 1.104 43.099 42.059 -0.106 0.000 1.140 25 L HN 0.632 nan 8.230 nan 0.000 0.463 26 V N 3.703 123.493 119.914 -0.207 0.000 2.690 26 V HA 0.170 4.290 4.120 0.000 0.000 0.240 26 V C -0.020 175.932 176.094 -0.236 0.000 1.078 26 V CA 0.560 62.654 62.300 -0.342 0.000 1.102 26 V CB -0.333 31.238 31.823 -0.420 0.000 0.800 26 V HN 0.936 nan 8.190 nan 0.000 0.479 27 H N -0.623 118.312 119.070 -0.225 0.000 3.038 27 H HA 0.588 5.144 4.556 0.000 0.000 0.362 27 H C -1.177 174.137 175.328 -0.022 0.000 1.167 27 H CA -0.563 55.429 56.048 -0.093 0.000 1.197 27 H CB 1.876 31.584 29.762 -0.090 0.000 1.840 27 H HN 0.219 nan 8.280 nan 0.000 0.540 28 E N 3.208 123.159 120.200 -0.416 0.000 2.274 28 E HA 0.540 4.891 4.350 0.000 0.000 0.269 28 E C -1.445 174.999 176.600 -0.261 0.000 0.891 28 E CA -0.504 55.778 56.400 -0.197 0.000 0.784 28 E CB 1.269 30.908 29.700 -0.101 0.000 1.225 28 E HN 0.688 nan 8.360 nan 0.000 0.412 29 S N 1.898 117.587 115.700 -0.018 0.000 2.794 29 S HA 0.228 4.698 4.470 0.000 0.000 0.299 29 S C 0.845 175.482 174.600 0.061 0.000 1.179 29 S CA -0.381 57.841 58.200 0.037 0.000 0.838 29 S CB 1.008 64.319 63.200 0.184 0.000 1.206 29 S HN 0.654 nan 8.310 nan 0.000 0.523 30 E N 0.745 120.962 120.200 0.027 0.000 2.338 30 E HA -0.132 4.218 4.350 0.000 0.000 0.197 30 E C 0.902 177.499 176.600 -0.005 0.000 1.007 30 E CA 1.012 57.416 56.400 0.008 0.000 0.849 30 E CB -0.421 29.273 29.700 -0.011 0.000 0.774 30 E HN 0.492 nan 8.360 nan 0.000 0.506 31 N N 0.335 119.012 118.700 -0.038 0.000 2.220 31 N HA 0.064 4.804 4.740 0.000 0.000 0.182 31 N C 0.133 175.592 175.510 -0.085 0.000 1.023 31 N CA 0.983 53.922 53.050 -0.184 0.000 0.856 31 N CB 0.097 38.312 38.487 -0.453 0.000 0.997 31 N HN 0.248 nan 8.380 nan 0.000 0.429 32 F N -1.060 118.936 119.950 0.076 0.000 2.741 32 F HA 0.517 5.045 4.527 0.000 0.000 0.311 32 F C -0.783 175.068 175.800 0.086 0.000 1.149 32 F CA -2.084 55.957 58.000 0.068 0.000 0.930 32 F CB 0.832 39.868 39.000 0.060 0.000 1.312 32 F HN -0.365 nan 8.300 nan 0.000 0.450 33 K N 1.888 122.445 120.400 0.261 0.000 2.274 33 K HA 0.799 5.120 4.320 0.000 0.000 0.262 33 K C -1.712 174.876 176.600 -0.020 0.000 0.961 33 K CA -0.534 55.812 56.287 0.100 0.000 0.833 33 K CB 1.408 33.944 32.500 0.060 0.000 1.102 33 K HN 0.765 nan 8.250 nan 0.000 0.436 34 I N 5.456 125.975 120.570 -0.085 0.000 2.418 34 I HA 0.295 4.465 4.170 0.000 0.000 0.287 34 I C -0.739 175.297 176.117 -0.135 0.000 1.008 34 I CA -1.128 60.071 61.300 -0.168 0.000 1.104 34 I CB 1.815 39.638 38.000 -0.295 0.000 1.264 34 I HN 0.358 nan 8.210 nan 0.000 0.438 35 V N 2.527 122.372 119.914 -0.116 0.000 2.841 35 V HA 0.795 4.915 4.120 0.000 0.000 0.310 35 V C -0.196 175.761 176.094 -0.229 0.000 1.090 35 V CA -0.517 61.662 62.300 -0.202 0.000 0.930 35 V CB 1.724 33.426 31.823 -0.202 0.000 1.014 35 V HN 0.754 nan 8.190 nan 0.000 0.425 36 S N 3.285 118.772 115.700 -0.355 0.000 2.549 36 S HA 0.891 5.361 4.470 0.000 0.000 0.297 36 S C -1.091 173.177 174.600 -0.554 0.000 1.115 36 S CA -0.536 57.505 58.200 -0.266 0.000 1.059 36 S CB 1.374 64.466 63.200 -0.179 0.000 1.046 36 S HN 0.720 nan 8.310 nan 0.000 0.506 37 F N 0.367 120.233 119.950 -0.141 0.000 2.529 37 F HA 0.532 5.059 4.527 0.000 0.000 0.320 37 F C 0.218 175.736 175.800 -0.471 0.000 1.118 37 F CA -0.514 57.272 58.000 -0.356 0.000 0.915 37 F CB 2.707 41.425 39.000 -0.470 0.000 1.161 37 F HN 0.557 nan 8.300 nan 0.000 0.445 38 T N 3.849 118.155 114.554 -0.413 0.000 2.809 38 T HA 0.603 4.953 4.350 0.000 0.000 0.284 38 T C -1.081 173.434 174.700 -0.309 0.000 0.992 38 T CA -0.515 61.391 62.100 -0.323 0.000 0.957 38 T CB 0.432 69.056 68.868 -0.408 0.000 0.942 38 T HN 0.182 nan 8.240 nan 0.000 0.439 39 F N 1.853 121.955 119.950 0.253 0.000 2.508 39 F HA 0.504 5.031 4.527 0.000 0.000 0.325 39 F C 0.798 176.854 175.800 0.428 0.000 1.090 39 F CA -1.258 56.933 58.000 0.318 0.000 0.945 39 F CB 1.508 40.629 39.000 0.202 0.000 1.156 39 F HN 0.156 nan 8.300 nan 0.000 0.463 40 K N 1.454 122.172 120.400 0.530 0.000 2.154 40 K HA 0.573 4.893 4.320 0.000 0.000 0.264 40 K C -0.052 176.671 176.600 0.205 0.000 1.008 40 K CA -0.678 55.763 56.287 0.256 0.000 0.937 40 K CB 1.059 33.633 32.500 0.124 0.000 1.002 40 K HN 0.783 nan 8.250 nan 0.000 0.469 41 A N 1.127 123.997 122.820 0.084 0.000 2.591 41 A HA 0.220 4.541 4.320 0.000 0.000 0.244 41 A C 1.252 178.868 177.584 0.053 0.000 1.031 41 A CA 1.242 53.309 52.037 0.049 0.000 0.767 41 A CB -0.954 18.047 19.000 0.001 0.000 0.942 41 A HN 0.964 nan 8.150 nan 0.000 0.514 42 G N 1.464 110.286 108.800 0.035 0.000 2.234 42 G HA2 -0.227 3.734 3.960 0.000 0.000 0.235 42 G HA3 -0.227 3.734 3.960 0.000 0.000 0.235 42 G C 0.322 175.260 174.900 0.064 0.000 0.997 42 G CA 0.468 45.586 45.100 0.030 0.000 0.623 42 G HN 0.968 nan 8.290 nan 0.000 0.514 43 Q N 0.446 120.332 119.800 0.144 0.000 2.368 43 Q HA 0.593 4.933 4.340 0.000 0.000 0.237 43 Q C -0.053 176.031 176.000 0.141 0.000 0.987 43 Q CA 0.286 56.243 55.803 0.257 0.000 0.896 43 Q CB 1.074 30.100 28.738 0.480 0.000 1.241 43 Q HN 0.512 nan 8.270 nan 0.000 0.485 44 E N 0.932 121.272 120.200 0.233 0.000 2.343 44 E HA 0.312 4.662 4.350 0.000 0.000 0.278 44 E C -1.950 174.762 176.600 0.185 0.000 0.910 44 E CA -0.802 55.613 56.400 0.025 0.000 0.757 44 E CB 1.379 31.090 29.700 0.018 0.000 1.218 44 E HN 0.331 nan 8.360 nan 0.000 0.435 45 L N 5.346 126.519 121.223 -0.084 0.000 2.255 45 L HA 0.512 4.852 4.340 0.000 0.000 0.289 45 L C -2.614 174.224 176.870 -0.053 0.000 1.046 45 L CA -1.873 52.820 54.840 -0.246 0.000 0.816 45 L CB 0.787 42.566 42.059 -0.466 0.000 1.197 45 L HN 0.393 nan 8.230 nan 0.000 0.427 46 P HA 0.031 nan 4.420 nan 0.000 0.269 46 P C -0.715 176.650 177.300 0.108 0.000 1.209 46 P CA -0.271 62.872 63.100 0.072 0.000 0.776 46 P CB 0.467 32.220 31.700 0.090 0.000 0.876 47 V N 5.077 125.009 119.914 0.030 0.000 2.493 47 V HA 0.070 4.190 4.120 0.000 0.000 0.292 47 V C 0.755 176.829 176.094 -0.034 0.000 1.016 47 V CA 0.941 63.212 62.300 -0.048 0.000 1.097 47 V CB -1.135 30.652 31.823 -0.058 0.000 0.947 47 V HN 0.754 nan 8.190 nan 0.000 0.479 48 H N 2.524 121.408 119.070 -0.310 0.000 2.990 48 H HA 0.837 5.393 4.556 0.000 0.000 0.336 48 H C -0.834 174.216 175.328 -0.463 0.000 1.306 48 H CA -0.492 55.367 56.048 -0.316 0.000 1.118 48 H CB 2.082 31.703 29.762 -0.235 0.000 1.856 48 H HN 0.621 nan 8.280 nan 0.000 0.538 49 S N 0.196 115.754 115.700 -0.236 0.000 2.587 49 S HA 0.446 4.916 4.470 0.000 0.000 0.269 49 S C -1.861 172.661 174.600 -0.130 0.000 1.154 49 S CA -0.937 57.203 58.200 -0.102 0.000 0.824 49 S CB 2.138 65.305 63.200 -0.054 0.000 1.118 49 S HN 0.858 nan 8.310 nan 0.000 0.462 50 H N 0.710 119.844 119.070 0.107 0.000 2.589 50 H HA 0.552 5.108 4.556 0.000 0.000 0.351 50 H C -0.606 174.763 175.328 0.067 0.000 1.074 50 H CA -0.494 55.609 56.048 0.092 0.000 1.203 50 H CB 1.304 31.135 29.762 0.113 0.000 1.558 50 H HN 0.626 nan 8.280 nan 0.000 0.522 51 N N 3.674 122.456 118.700 0.135 0.000 2.819 51 N HA 0.149 4.889 4.740 0.000 0.000 0.284 51 N C -1.101 174.465 175.510 0.092 0.000 1.196 51 N CA 0.171 53.274 53.050 0.088 0.000 1.114 51 N CB -0.353 38.166 38.487 0.052 0.000 1.437 51 N HN 0.615 nan 8.380 nan 0.000 0.518 52 I N 0.039 120.668 120.570 0.098 0.000 2.918 52 I HA 0.256 4.426 4.170 0.000 0.000 0.301 52 I C -0.663 175.487 176.117 0.056 0.000 1.312 52 I CA -0.822 60.522 61.300 0.073 0.000 1.007 52 I CB 1.640 39.687 38.000 0.079 0.000 1.281 52 I HN 0.093 nan 8.210 nan 0.000 0.440 53 E N 3.136 123.358 120.200 0.037 0.000 2.404 53 E HA 0.551 4.901 4.350 0.000 0.000 0.261 53 E C 0.071 176.685 176.600 0.024 0.000 1.074 53 E CA 0.554 56.970 56.400 0.026 0.000 0.917 53 E CB 1.084 30.794 29.700 0.017 0.000 0.965 53 E HN 0.921 nan 8.360 nan 0.000 0.433 54 G N 1.434 110.243 108.800 0.015 0.000 2.355 54 G HA2 0.005 3.965 3.960 0.000 0.000 0.619 54 G HA3 0.005 3.965 3.960 0.000 0.000 0.619 54 G C -1.151 173.747 174.900 -0.003 0.000 1.337 54 G CA -0.861 44.246 45.100 0.011 0.000 0.993 54 G HN 0.397 nan 8.290 nan 0.000 0.599 55 E N -1.398 118.795 120.200 -0.011 0.000 2.392 55 E HA 0.749 5.099 4.350 0.000 0.000 0.269 55 E C -0.287 176.281 176.600 -0.054 0.000 0.924 55 E CA -0.919 55.455 56.400 -0.044 0.000 0.784 55 E CB 2.564 32.239 29.700 -0.040 0.000 1.292 55 E HN 0.926 nan 8.360 nan 0.000 0.447 56 L N -0.394 120.758 121.223 -0.118 0.000 2.371 56 L HA 0.728 5.069 4.340 0.000 0.000 0.262 56 L C -1.227 175.560 176.870 -0.138 0.000 1.006 56 L CA -1.007 53.759 54.840 -0.122 0.000 0.818 56 L CB 1.867 43.816 42.059 -0.184 0.000 1.354 56 L HN 0.541 nan 8.230 nan 0.000 0.415 57 N N 1.264 119.907 118.700 -0.094 0.000 2.238 57 N HA 0.715 5.456 4.740 0.000 0.000 0.302 57 N C -1.540 173.926 175.510 -0.072 0.000 1.072 57 N CA -0.694 52.294 53.050 -0.105 0.000 0.792 57 N CB 2.198 40.644 38.487 -0.067 0.000 1.425 57 N HN 0.773 nan 8.380 nan 0.000 0.478 58 I N 1.689 122.203 120.570 -0.093 0.000 2.418 58 I HA 0.413 4.583 4.170 0.000 0.000 0.287 58 I C -0.915 175.267 176.117 0.107 0.000 1.008 58 I CA -1.248 60.072 61.300 0.034 0.000 1.104 58 I CB 1.879 39.924 38.000 0.075 0.000 1.264 58 I HN 0.311 nan 8.210 nan 0.000 0.438 59 V N 6.774 126.773 119.914 0.141 0.000 2.448 59 V HA 0.333 4.453 4.120 0.000 0.000 0.295 59 V C 0.039 176.233 176.094 0.166 0.000 1.025 59 V CA -0.800 61.585 62.300 0.143 0.000 0.859 59 V CB 2.145 34.013 31.823 0.074 0.000 0.988 59 V HN 0.391 nan 8.190 nan 0.000 0.431 60 V N 6.498 126.513 119.914 0.168 0.000 2.389 60 V HA 0.225 4.345 4.120 0.000 0.000 0.264 60 V C 1.041 177.187 176.094 0.087 0.000 1.049 60 V CA -0.027 62.343 62.300 0.117 0.000 0.932 60 V CB 0.871 32.725 31.823 0.053 0.000 1.011 60 V HN 0.761 nan 8.190 nan 0.000 0.475 61 L N 2.537 123.812 121.223 0.086 0.000 2.162 61 L HA 0.258 4.598 4.340 0.000 0.000 0.205 61 L C 0.883 177.790 176.870 0.060 0.000 1.086 61 L CA 0.860 55.738 54.840 0.064 0.000 0.778 61 L CB 0.114 42.206 42.059 0.055 0.000 0.928 61 L HN 0.659 nan 8.230 nan 0.000 0.446 62 E N -1.086 119.159 120.200 0.075 0.000 2.352 62 E HA 0.512 4.862 4.350 0.000 0.000 0.280 62 E C -0.302 176.351 176.600 0.088 0.000 0.930 62 E CA 0.241 56.688 56.400 0.077 0.000 0.765 62 E CB 1.720 31.474 29.700 0.090 0.000 1.219 62 E HN 0.191 nan 8.360 nan 0.000 0.434 63 G N 2.552 111.393 108.800 0.069 0.000 2.693 63 G HA2 -0.085 3.875 3.960 0.000 0.000 0.226 63 G HA3 -0.085 3.875 3.960 0.000 0.000 0.226 63 G C -1.089 173.820 174.900 0.016 0.000 1.354 63 G CA -0.129 45.005 45.100 0.057 0.000 0.873 63 G HN 0.557 nan 8.290 nan 0.000 0.562 64 E N -0.311 119.883 120.200 -0.010 0.000 2.331 64 E HA 0.664 5.014 4.350 0.000 0.000 0.275 64 E C 0.406 176.941 176.600 -0.109 0.000 0.895 64 E CA -0.039 56.322 56.400 -0.065 0.000 0.753 64 E CB 1.753 31.421 29.700 -0.054 0.000 1.216 64 E HN 1.431 nan 8.360 nan 0.000 0.434 65 G N 1.162 109.846 108.800 -0.194 0.000 2.772 65 G HA2 0.518 4.478 3.960 0.000 0.000 0.284 65 G HA3 0.518 4.478 3.960 0.000 0.000 0.284 65 G C -1.249 173.463 174.900 -0.315 0.000 1.217 65 G CA -0.532 44.419 45.100 -0.248 0.000 0.831 65 G HN 0.313 nan 8.290 nan 0.000 0.523 66 E N -0.593 119.395 120.200 -0.353 0.000 2.292 66 E HA 0.457 4.807 4.350 0.000 0.000 0.272 66 E C -1.602 174.797 176.600 -0.335 0.000 0.881 66 E CA -0.584 55.623 56.400 -0.322 0.000 0.754 66 E CB 2.561 32.160 29.700 -0.167 0.000 1.201 66 E HN 0.194 nan 8.360 nan 0.000 0.425 67 F N 1.431 121.337 119.950 -0.073 0.000 2.410 67 F HA 0.267 4.794 4.527 0.000 0.000 0.348 67 F C 0.239 176.003 175.800 -0.061 0.000 1.106 67 F CA -0.608 57.352 58.000 -0.068 0.000 1.163 67 F CB 0.747 39.719 39.000 -0.046 0.000 1.129 67 F HN 0.078 nan 8.300 nan 0.000 0.516 68 V N 2.546 122.529 119.914 0.114 0.000 2.628 68 V HA 0.908 5.028 4.120 0.000 0.000 0.306 68 V C 0.298 176.412 176.094 0.033 0.000 1.045 68 V CA -0.563 61.759 62.300 0.038 0.000 0.905 68 V CB 1.341 33.156 31.823 -0.013 0.000 0.997 68 V HN 0.941 nan 8.190 nan 0.000 0.436 69 G N 1.511 110.320 108.800 0.016 0.000 3.243 69 G HA2 0.473 4.434 3.960 0.000 0.000 0.248 69 G HA3 0.473 4.434 3.960 0.000 0.000 0.248 69 G C -1.170 173.723 174.900 -0.012 0.000 1.267 69 G CA -0.579 44.522 45.100 0.001 0.000 0.906 69 G HN 0.622 nan 8.290 nan 0.000 0.592 70 D N -0.709 119.683 120.400 -0.013 0.000 2.472 70 D HA 0.383 5.024 4.640 0.000 0.000 0.237 70 D C 1.456 177.751 176.300 -0.009 0.000 1.141 70 D CA 1.882 55.874 54.000 -0.014 0.000 0.875 70 D CB 0.421 41.214 40.800 -0.012 0.000 1.192 70 D HN 1.374 nan 8.370 nan 0.000 0.450 71 G N 3.453 112.248 108.800 -0.010 0.000 2.203 71 G HA2 -0.333 3.628 3.960 0.000 0.000 0.263 71 G HA3 -0.333 3.628 3.960 0.000 0.000 0.263 71 G C 0.428 175.324 174.900 -0.007 0.000 1.012 71 G CA 0.385 45.481 45.100 -0.007 0.000 0.749 71 G HN 0.817 nan 8.290 nan 0.000 0.512 72 D N -2.115 118.280 120.400 -0.008 0.000 2.945 72 D HA -0.196 4.444 4.640 0.000 0.000 0.225 72 D C 1.039 177.336 176.300 -0.006 0.000 1.158 72 D CA 1.605 55.600 54.000 -0.009 0.000 0.805 72 D CB -1.415 39.380 40.800 -0.010 0.000 1.098 72 D HN 1.719 nan 8.370 nan 0.000 0.426 73 A N 0.203 123.022 122.820 -0.001 0.000 2.477 73 A HA 0.472 4.792 4.320 0.000 0.000 0.246 73 A C 0.770 178.361 177.584 0.011 0.000 1.078 73 A CA 0.119 52.158 52.037 0.004 0.000 0.770 73 A CB 0.872 19.875 19.000 0.006 0.000 1.011 73 A HN 0.500 nan 8.150 nan 0.000 0.494 74 V N 0.620 120.541 119.914 0.012 0.000 2.864 74 V HA 0.835 4.955 4.120 0.000 0.000 0.314 74 V C -0.496 175.621 176.094 0.038 0.000 1.073 74 V CA -0.873 61.439 62.300 0.020 0.000 0.956 74 V CB 1.637 33.454 31.823 -0.010 0.000 1.023 74 V HN 0.677 nan 8.190 nan 0.000 0.435 75 I N 3.187 123.803 120.570 0.075 0.000 2.466 75 I HA 0.499 4.670 4.170 0.000 0.000 0.289 75 I C -2.592 173.552 176.117 0.045 0.000 1.026 75 I CA -2.187 59.177 61.300 0.107 0.000 1.078 75 I CB 2.697 40.828 38.000 0.220 0.000 1.249 75 I HN 0.476 nan 8.210 nan 0.000 0.429 76 P HA 0.060 nan 4.420 nan 0.000 0.266 76 P C -0.741 176.451 177.300 -0.181 0.000 1.195 76 P CA -0.150 62.895 63.100 -0.093 0.000 0.768 76 P CB 0.663 32.334 31.700 -0.049 0.000 0.838 77 A N 4.592 127.189 122.820 -0.373 0.000 2.978 77 A HA 0.462 4.782 4.320 0.000 0.000 0.341 77 A C -2.386 175.025 177.584 -0.288 0.000 1.105 77 A CA -1.439 50.241 52.037 -0.595 0.000 0.819 77 A CB 0.186 18.354 19.000 -1.387 0.000 1.080 77 A HN 0.320 nan 8.150 nan 0.000 0.476 78 P HA 0.140 nan 4.420 nan 0.000 0.274 78 P C -0.057 177.221 177.300 -0.037 0.000 1.256 78 P CA -0.571 62.487 63.100 -0.069 0.000 0.795 78 P CB 0.609 32.291 31.700 -0.031 0.000 1.038 79 R N 0.067 120.560 120.500 -0.012 0.000 2.585 79 R HA 0.206 4.546 4.340 0.000 0.000 0.275 79 R C 1.204 177.521 176.300 0.028 0.000 1.018 79 R CA 1.460 57.569 56.100 0.015 0.000 1.072 79 R CB -1.012 29.300 30.300 0.021 0.000 0.953 79 R HN 0.857 nan 8.270 nan 0.000 0.419 80 G N 1.859 110.686 108.800 0.046 0.000 2.176 80 G HA2 -0.316 3.645 3.960 0.000 0.000 0.253 80 G HA3 -0.316 3.645 3.960 0.000 0.000 0.253 80 G C 0.084 175.031 174.900 0.077 0.000 0.979 80 G CA 0.094 45.227 45.100 0.054 0.000 0.641 80 G HN 0.940 nan 8.290 nan 0.000 0.530 81 A N -0.542 122.340 122.820 0.104 0.000 2.407 81 A HA 0.720 5.040 4.320 0.000 0.000 0.248 81 A C 0.303 178.043 177.584 0.261 0.000 1.082 81 A CA 0.502 52.649 52.037 0.184 0.000 0.785 81 A CB 1.521 20.652 19.000 0.219 0.000 1.020 81 A HN 1.645 nan 8.150 nan 0.000 0.489 82 V N 4.134 124.162 119.914 0.190 0.000 2.531 82 V HA 0.581 4.701 4.120 0.000 0.000 0.301 82 V C -1.034 174.971 176.094 -0.148 0.000 1.034 82 V CA -0.708 61.632 62.300 0.065 0.000 0.865 82 V CB 1.392 33.224 31.823 0.015 0.000 0.995 82 V HN 0.939 nan 8.190 nan 0.000 0.424 83 L N 7.579 128.489 121.223 -0.522 0.000 2.289 83 L HA 0.754 5.094 4.340 0.000 0.000 0.285 83 L C -0.715 175.913 176.870 -0.403 0.000 1.049 83 L CA 0.219 54.596 54.840 -0.773 0.000 0.804 83 L CB 1.765 42.923 42.059 -1.503 0.000 1.195 83 L HN 0.520 nan 8.230 nan 0.000 0.428 84 V N 4.849 124.594 119.914 -0.282 0.000 2.495 84 V HA 0.953 5.074 4.120 0.000 0.000 0.298 84 V C -0.130 175.848 176.094 -0.193 0.000 1.031 84 V CA -0.113 62.071 62.300 -0.194 0.000 0.871 84 V CB 1.071 32.822 31.823 -0.120 0.000 0.988 84 V HN 1.019 nan 8.190 nan 0.000 0.432 85 A N 6.116 128.818 122.820 -0.197 0.000 2.594 85 A HA 0.942 5.262 4.320 0.000 0.000 0.295 85 A C -3.231 174.262 177.584 -0.153 0.000 1.071 85 A CA -1.652 50.282 52.037 -0.172 0.000 0.685 85 A CB 2.101 20.977 19.000 -0.206 0.000 1.285 85 A HN 0.579 nan 8.150 nan 0.000 0.405 86 P HA 0.228 nan 4.420 nan 0.000 0.269 86 P C 0.801 178.066 177.300 -0.058 0.000 1.209 86 P CA -0.075 62.992 63.100 -0.055 0.000 0.776 86 P CB 0.383 32.072 31.700 -0.018 0.000 0.876 87 I N 1.286 121.844 120.570 -0.019 0.000 2.335 87 I HA -0.278 3.892 4.170 0.000 0.000 0.251 87 I C 1.969 178.200 176.117 0.191 0.000 1.129 87 I CA 2.044 63.389 61.300 0.075 0.000 1.402 87 I CB -0.519 37.531 38.000 0.084 0.000 1.069 87 I HN 0.399 nan 8.210 nan 0.000 0.424 88 S N -1.257 114.510 115.700 0.112 0.000 2.489 88 S HA -0.002 4.468 4.470 0.000 0.000 0.228 88 S C 1.026 175.670 174.600 0.074 0.000 0.995 88 S CA 0.101 58.358 58.200 0.095 0.000 0.934 88 S CB -0.643 62.593 63.200 0.060 0.000 0.771 88 S HN 0.253 nan 8.310 nan 0.000 0.522 89 T N 4.998 119.602 114.554 0.082 0.000 2.794 89 T HA 0.366 4.716 4.350 0.000 0.000 0.296 89 T C -2.773 171.996 174.700 0.116 0.000 0.949 89 T CA -1.198 60.941 62.100 0.065 0.000 1.101 89 T CB 0.986 69.874 68.868 0.032 0.000 0.905 89 T HN 0.126 nan 8.240 nan 0.000 0.516 90 P HA 0.036 nan 4.420 nan 0.000 0.261 90 P C -0.454 176.804 177.300 -0.069 0.000 1.183 90 P CA 0.215 63.260 63.100 -0.092 0.000 0.761 90 P CB 0.124 31.783 31.700 -0.069 0.000 0.785 91 H N 1.532 120.470 119.070 -0.219 0.000 2.894 91 H HA 0.811 5.367 4.556 0.000 0.000 0.367 91 H C -0.631 174.558 175.328 -0.232 0.000 1.144 91 H CA -1.167 54.756 56.048 -0.208 0.000 1.180 91 H CB 1.808 31.434 29.762 -0.227 0.000 1.758 91 H HN 0.532 nan 8.280 nan 0.000 0.541 92 G N 0.309 109.090 108.800 -0.031 0.000 2.682 92 G HA2 0.515 4.475 3.960 0.000 0.000 0.290 92 G HA3 0.515 4.475 3.960 0.000 0.000 0.290 92 G C -1.745 173.154 174.900 -0.002 0.000 1.425 92 G CA -0.670 44.413 45.100 -0.029 0.000 0.807 92 G HN 0.532 nan 8.290 nan 0.000 0.482 93 V N -0.045 119.799 119.914 -0.117 0.000 2.760 93 V HA 0.722 4.843 4.120 0.000 0.000 0.309 93 V C -0.298 175.549 176.094 -0.412 0.000 1.077 93 V CA -0.884 61.276 62.300 -0.234 0.000 0.910 93 V CB 1.986 33.628 31.823 -0.302 0.000 1.008 93 V HN 0.865 nan 8.190 nan 0.000 0.424 94 R N 2.541 122.808 120.500 -0.389 0.000 2.561 94 R HA 0.804 5.144 4.340 0.000 0.000 0.297 94 R C -0.570 175.491 176.300 -0.399 0.000 0.969 94 R CA -0.416 55.466 56.100 -0.363 0.000 0.879 94 R CB 1.854 32.037 30.300 -0.196 0.000 1.178 94 R HN 0.915 nan 8.270 nan 0.000 0.445 95 A N 3.685 126.266 122.820 -0.400 0.000 2.289 95 A HA 0.345 4.665 4.320 0.000 0.000 0.298 95 A C 0.522 178.039 177.584 -0.113 0.000 1.208 95 A CA -0.620 51.275 52.037 -0.237 0.000 0.845 95 A CB 1.315 20.257 19.000 -0.098 0.000 1.125 95 A HN 0.619 nan 8.150 nan 0.000 0.517 96 V N 2.132 121.990 119.914 -0.093 0.000 2.492 96 V HA 0.013 4.134 4.120 0.000 0.000 0.241 96 V C 1.598 177.675 176.094 -0.028 0.000 1.041 96 V CA 2.095 64.359 62.300 -0.061 0.000 1.057 96 V CB -0.483 31.297 31.823 -0.071 0.000 0.711 96 V HN 1.005 nan 8.190 nan 0.000 0.468 97 T N -2.758 111.788 114.554 -0.015 0.000 2.919 97 T HA 0.392 4.742 4.350 0.000 0.000 0.282 97 T C -0.341 174.393 174.700 0.056 0.000 1.020 97 T CA -0.752 61.353 62.100 0.009 0.000 0.994 97 T CB 1.522 70.396 68.868 0.010 0.000 1.180 97 T HN 0.083 nan 8.240 nan 0.000 0.566 101 V N 1.006 121.066 119.914 0.243 0.000 2.960 101 V HA 0.819 4.939 4.120 0.000 0.000 0.315 101 V C -1.424 174.789 176.094 0.198 0.000 1.087 101 V CA -1.028 61.418 62.300 0.243 0.000 0.982 101 V CB 1.811 33.835 31.823 0.334 0.000 1.039 101 V HN 0.650 nan 8.190 nan 0.000 0.437 102 L N 2.868 124.183 121.223 0.154 0.000 2.356 102 L HA 0.822 5.162 4.340 0.000 0.000 0.277 102 L C -0.709 176.229 176.870 0.115 0.000 0.996 102 L CA -0.212 54.682 54.840 0.090 0.000 0.822 102 L CB 1.862 43.932 42.059 0.018 0.000 1.256 102 L HN 0.693 nan 8.230 nan 0.000 0.413 103 V N 3.510 123.503 119.914 0.131 0.000 2.448 103 V HA 0.619 4.740 4.120 0.000 0.000 0.295 103 V C -0.212 175.896 176.094 0.024 0.000 1.025 103 V CA -0.452 61.923 62.300 0.125 0.000 0.859 103 V CB 1.877 33.867 31.823 0.279 0.000 0.988 103 V HN 0.824 nan 8.190 nan 0.000 0.431 104 T N 6.252 120.795 114.554 -0.019 0.000 2.809 104 T HA 0.693 5.043 4.350 0.000 0.000 0.284 104 T C -0.450 174.251 174.700 0.002 0.000 0.992 104 T CA -0.133 61.922 62.100 -0.073 0.000 0.957 104 T CB 0.962 69.751 68.868 -0.132 0.000 0.942 104 T HN 0.396 nan 8.240 nan 0.000 0.439 105 I N 2.668 123.264 120.570 0.044 0.000 2.406 105 I HA 0.724 4.894 4.170 0.000 0.000 0.290 105 I C -0.127 176.067 176.117 0.129 0.000 0.999 105 I CA -0.816 60.523 61.300 0.064 0.000 1.124 105 I CB 1.651 39.686 38.000 0.057 0.000 1.289 105 I HN 0.696 nan 8.210 nan 0.000 0.441 106 A N 7.427 130.309 122.820 0.103 0.000 2.402 106 A HA 0.829 5.149 4.320 0.000 0.000 0.291 106 A C -2.839 174.775 177.584 0.050 0.000 1.051 106 A CA -1.493 50.610 52.037 0.110 0.000 0.716 106 A CB 1.082 20.166 19.000 0.139 0.000 1.223 106 A HN 0.363 nan 8.150 nan 0.000 0.425 107 P HA 0.366 nan 4.420 nan 0.000 0.273 107 P C -2.612 174.719 177.300 0.052 0.000 1.250 107 P CA -0.989 62.135 63.100 0.041 0.000 0.793 107 P CB -0.065 31.647 31.700 0.019 0.000 1.011 108 P HA 0.138 nan 4.420 nan 0.000 0.274 108 P C -1.580 175.728 177.300 0.014 0.000 1.231 108 P CA -0.474 62.657 63.100 0.050 0.000 0.790 108 P CB 0.878 32.618 31.700 0.067 0.000 0.951 109 I N 0.000 120.561 120.570 -0.016 0.000 2.984 109 I HA 0.000 4.170 4.170 0.000 0.000 0.288 109 I CA 0.000 61.276 61.300 -0.041 0.000 1.566 109 I CB 0.000 37.914 38.000 -0.143 0.000 1.214 109 I HN 0.000 nan 8.210 nan 0.000 0.494