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 1vs8_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.785 176.300 -0.858 0.000 1.140 1 M CA 0.000 54.986 55.300 -0.524 0.000 0.988 1 M CB 0.000 32.343 32.600 -0.429 0.000 1.302 2 Y N -0.367 119.920 120.300 -0.021 0.000 2.644 2 Y HA 0.802 5.352 4.550 0.000 0.000 0.338 2 Y C 0.493 176.316 175.900 -0.129 0.000 1.119 2 Y CA -1.161 56.897 58.100 -0.070 0.000 1.060 2 Y CB 0.997 39.423 38.460 -0.056 0.000 1.294 2 Y HN 0.513 nan 8.280 nan 0.000 0.472 3 A N 0.458 123.193 122.820 -0.142 0.000 2.632 3 A HA 0.353 4.673 4.320 -0.000 0.000 0.229 3 A C 0.699 178.247 177.584 -0.060 0.000 1.047 3 A CA 1.471 53.161 52.037 -0.578 0.000 0.754 3 A CB -0.363 18.257 19.000 -0.634 0.000 0.969 3 A HN 1.424 nan 8.150 nan 0.000 0.509 4 V N -1.915 118.149 119.914 0.248 0.000 3.320 4 V HA 0.160 4.280 4.120 -0.000 0.000 0.212 4 V C 0.744 177.025 176.094 0.312 0.000 1.635 4 V CA 0.138 62.583 62.300 0.241 0.000 1.018 4 V CB -1.752 30.178 31.823 0.179 0.000 1.035 4 V HN 1.229 nan 8.190 nan 0.000 0.480 5 F N 4.640 124.782 119.950 0.319 0.000 2.596 5 F HA 0.300 4.827 4.527 0.000 0.000 0.342 5 F C 0.936 176.742 175.800 0.010 0.000 1.074 5 F CA 1.320 59.357 58.000 0.062 0.000 1.309 5 F CB 0.614 39.503 39.000 -0.186 0.000 0.970 5 F HN 0.689 nan 8.300 nan 0.000 0.623 6 Q N 2.805 121.956 119.800 -1.082 0.000 3.069 6 Q HA 0.466 4.806 4.340 -0.000 0.000 0.228 6 Q C -0.054 175.257 176.000 -1.149 0.000 1.131 6 Q CA 0.146 55.435 55.803 -0.856 0.000 0.454 6 Q CB 0.124 28.626 28.738 -0.394 0.000 5.178 6 Q HN 1.462 nan 8.270 nan 0.000 0.289 7 S N -1.656 113.709 115.700 -0.559 0.000 3.327 7 S HA 0.058 4.528 4.470 -0.000 0.000 0.844 7 S C 0.911 175.393 174.600 -0.197 0.000 1.110 7 S CA 1.613 59.629 58.200 -0.307 0.000 1.105 7 S CB -1.713 61.352 63.200 -0.224 0.000 0.752 7 S HN 2.307 nan 8.310 nan 0.000 0.279 8 G N 3.044 111.795 108.800 -0.082 0.000 5.359 8 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.333 8 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.333 8 G C 1.332 176.203 174.900 -0.049 0.000 1.365 8 G CA 1.385 46.463 45.100 -0.036 0.000 1.008 8 G HN 2.560 nan 8.290 nan 0.000 0.816 9 G N -0.664 108.092 108.800 -0.074 0.000 4.818 9 G HA2 0.615 4.575 3.960 -0.000 0.000 0.253 9 G HA3 0.615 4.575 3.960 -0.000 0.000 0.253 9 G C -0.006 174.841 174.900 -0.089 0.000 0.986 9 G CA 1.061 46.122 45.100 -0.065 0.000 0.785 9 G HN 1.986 nan 8.290 nan 0.000 0.325 10 K N -0.199 120.112 120.400 -0.149 0.000 7.179 10 K HA -0.096 4.224 4.320 -0.000 0.000 0.702 10 K C -0.890 175.657 176.600 -0.088 0.000 2.556 10 K CA 1.068 57.258 56.287 -0.161 0.000 1.884 10 K CB -0.953 31.465 32.500 -0.137 0.000 2.172 10 K HN 0.784 nan 8.250 nan 0.000 0.261 11 Q N 3.497 123.260 119.800 -0.062 0.000 3.342 11 Q HA 0.250 4.590 4.340 -0.000 0.000 0.186 11 Q C -2.199 173.878 176.000 0.129 0.000 0.790 11 Q CA -0.099 55.719 55.803 0.026 0.000 1.117 11 Q CB -0.036 28.714 28.738 0.020 0.000 1.585 11 Q HN 0.693 nan 8.270 nan 0.000 0.546 12 H N 3.112 122.202 119.070 0.032 0.000 2.924 12 H HA 0.540 5.096 4.556 -0.000 0.000 0.333 12 H C 0.013 175.384 175.328 0.072 0.000 0.979 12 H CA -0.549 55.551 56.048 0.086 0.000 1.326 12 H CB 1.050 30.892 29.762 0.133 0.000 1.600 12 H HN 0.490 nan 8.280 nan 0.000 0.520 13 R N 2.913 123.505 120.500 0.153 0.000 2.394 13 R HA 0.109 4.449 4.340 -0.000 0.000 0.220 13 R C 0.173 176.457 176.300 -0.027 0.000 0.887 13 R CA 0.247 56.361 56.100 0.024 0.000 1.034 13 R CB 1.145 31.477 30.300 0.053 0.000 1.179 13 R HN 0.322 nan 8.270 nan 0.000 0.561 14 V N -1.588 118.338 119.914 0.020 0.000 3.109 14 V HA 0.418 4.538 4.120 -0.000 0.000 0.317 14 V C 0.768 176.813 176.094 -0.083 0.000 1.074 14 V CA -0.499 61.822 62.300 0.035 0.000 1.033 14 V CB 1.986 33.905 31.823 0.160 0.000 1.111 14 V HN -0.073 nan 8.190 nan 0.000 0.458 15 S N -0.069 115.655 115.700 0.041 0.000 3.148 15 S HA 0.193 4.663 4.470 -0.000 0.000 0.246 15 S C 1.203 175.836 174.600 0.056 0.000 1.041 15 S CA 0.182 58.405 58.200 0.038 0.000 0.813 15 S CB 0.158 63.411 63.200 0.089 0.000 0.813 15 S HN 0.874 nan 8.310 nan 0.000 0.546 16 E N 1.100 121.329 120.200 0.048 0.000 2.498 16 E HA 0.262 4.612 4.350 -0.000 0.000 0.203 16 E C 0.634 177.252 176.600 0.030 0.000 1.013 16 E CA -0.241 56.175 56.400 0.026 0.000 0.927 16 E CB 0.828 30.535 29.700 0.012 0.000 1.012 16 E HN 0.376 nan 8.360 nan 0.000 0.482 17 G N 1.176 110.010 108.800 0.058 0.000 2.522 17 G HA2 0.282 4.242 3.960 -0.000 0.000 0.304 17 G HA3 0.282 4.242 3.960 -0.000 0.000 0.304 17 G C -0.264 174.666 174.900 0.049 0.000 1.210 17 G CA -0.507 44.623 45.100 0.050 0.000 0.960 17 G HN -0.071 nan 8.290 nan 0.000 0.497 18 Q N -1.043 118.772 119.800 0.026 0.000 2.193 18 Q HA 0.703 5.043 4.340 -0.000 0.000 0.246 18 Q C -0.543 175.476 176.000 0.031 0.000 0.959 18 Q CA -0.985 54.819 55.803 0.002 0.000 0.904 18 Q CB 1.072 29.795 28.738 -0.025 0.000 1.238 18 Q HN 0.573 nan 8.270 nan 0.000 0.469 19 T N -2.554 112.010 114.554 0.016 0.000 3.483 19 T HA 0.485 4.835 4.350 -0.000 0.000 0.329 19 T C -0.308 174.422 174.700 0.051 0.000 1.014 19 T CA -0.750 61.379 62.100 0.050 0.000 1.056 19 T CB 0.307 69.224 68.868 0.082 0.000 1.090 19 T HN 0.906 nan 8.240 nan 0.000 0.460 20 V N 1.693 121.643 119.914 0.060 0.000 2.715 20 V HA 0.766 4.886 4.120 -0.000 0.000 0.299 20 V C 0.163 176.318 176.094 0.101 0.000 1.054 20 V CA -0.391 61.953 62.300 0.073 0.000 1.077 20 V CB 0.746 32.614 31.823 0.074 0.000 0.972 20 V HN 0.968 nan 8.190 nan 0.000 0.484 21 R N 1.957 122.527 120.500 0.116 0.000 3.315 21 R HA 0.595 4.935 4.340 -0.000 0.000 0.239 21 R C 0.943 177.312 176.300 0.115 0.000 1.532 21 R CA -0.181 55.997 56.100 0.130 0.000 1.033 21 R CB 0.583 30.994 30.300 0.185 0.000 1.586 21 R HN 0.839 nan 8.270 nan 0.000 0.512 22 L N -0.076 121.210 121.223 0.105 0.000 1.877 22 L HA -0.014 4.326 4.340 -0.000 0.000 0.239 22 L C 1.385 178.279 176.870 0.040 0.000 1.081 22 L CA 1.487 56.368 54.840 0.070 0.000 0.878 22 L CB -0.423 41.671 42.059 0.059 0.000 0.909 22 L HN 0.547 nan 8.230 nan 0.000 0.434 23 E N -2.235 117.990 120.200 0.040 0.000 2.608 23 E HA 0.019 4.369 4.350 -0.000 0.000 0.204 23 E C -0.395 176.237 176.600 0.053 0.000 0.884 23 E CA 0.038 56.456 56.400 0.030 0.000 1.533 23 E CB 0.836 30.527 29.700 -0.016 0.000 1.559 23 E HN 0.464 nan 8.360 nan 0.000 0.864 24 K N 0.982 121.415 120.400 0.055 0.000 3.035 24 K HA -0.218 4.102 4.320 -0.000 0.000 0.262 24 K C 1.077 177.667 176.600 -0.016 0.000 1.024 24 K CA 0.583 56.892 56.287 0.035 0.000 0.748 24 K CB -2.356 30.208 32.500 0.106 0.000 1.247 24 K HN 0.243 nan 8.250 nan 0.000 0.482 25 L N 2.118 123.332 121.223 -0.014 0.000 2.151 25 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 25 L C 2.020 178.861 176.870 -0.049 0.000 1.084 25 L CA 2.705 57.529 54.840 -0.026 0.000 0.764 25 L CB -0.372 41.674 42.059 -0.021 0.000 0.891 25 L HN 0.427 nan 8.230 nan 0.000 0.435 26 D N -0.525 119.836 120.400 -0.065 0.000 2.239 26 D HA -0.223 4.417 4.640 -0.000 0.000 0.202 26 D C 1.053 177.286 176.300 -0.113 0.000 0.993 26 D CA 1.439 55.386 54.000 -0.088 0.000 0.874 26 D CB 0.104 40.840 40.800 -0.107 0.000 0.922 26 D HN 0.498 nan 8.370 nan 0.000 0.464 27 I N -2.105 118.385 120.570 -0.133 0.000 2.710 27 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 27 I C -1.088 174.924 176.117 -0.174 0.000 1.683 27 I CA -0.159 61.052 61.300 -0.148 0.000 1.107 27 I CB 0.610 38.504 38.000 -0.178 0.000 1.590 27 I HN -0.128 nan 8.210 nan 0.000 0.448 28 A N 4.563 127.308 122.820 -0.125 0.000 1.964 28 A HA 0.454 4.774 4.320 -0.000 0.000 0.198 28 A C 0.992 178.391 177.584 -0.310 0.000 1.599 28 A CA 1.516 53.451 52.037 -0.170 0.000 0.968 28 A CB -0.393 18.606 19.000 -0.002 0.000 1.029 28 A HN 1.712 nan 8.150 nan 0.000 0.508 29 T N -2.254 112.250 114.554 -0.084 0.000 1.373 29 T HA -0.171 4.179 4.350 -0.000 0.000 0.770 29 T C 1.098 175.923 174.700 0.207 0.000 0.997 29 T CA 1.647 63.751 62.100 0.008 0.000 4.056 29 T CB -1.643 67.213 68.868 -0.020 0.000 2.302 29 T HN 1.743 nan 8.240 nan 0.000 0.397 30 G N 0.622 109.555 108.800 0.221 0.000 3.596 30 G HA2 0.533 4.493 3.960 -0.000 0.000 0.274 30 G HA3 0.533 4.493 3.960 -0.000 0.000 0.274 30 G C -0.187 174.915 174.900 0.335 0.000 1.007 30 G CA 0.327 45.609 45.100 0.303 0.000 0.825 30 G HN 0.930 nan 8.290 nan 0.000 0.508 31 E N 0.034 120.460 120.200 0.377 0.000 2.321 31 E HA 0.307 4.657 4.350 -0.000 0.000 0.278 31 E C -0.797 175.935 176.600 0.220 0.000 0.902 31 E CA -0.612 55.957 56.400 0.282 0.000 0.758 31 E CB 2.150 31.924 29.700 0.124 0.000 1.213 31 E HN 0.033 nan 8.360 nan 0.000 0.426 32 T N 0.590 115.272 114.554 0.214 0.000 2.855 32 T HA 0.257 4.607 4.350 -0.000 0.000 0.314 32 T C -0.584 174.286 174.700 0.284 0.000 1.077 32 T CA -0.082 62.162 62.100 0.240 0.000 1.095 32 T CB 0.620 69.459 68.868 -0.049 0.000 0.987 32 T HN 0.257 nan 8.240 nan 0.000 0.546 33 V N 4.823 125.006 119.914 0.448 0.000 2.766 33 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 33 V C -0.273 175.849 176.094 0.047 0.000 1.237 33 V CA -0.317 62.075 62.300 0.153 0.000 0.934 33 V CB 1.025 32.868 31.823 0.033 0.000 1.068 33 V HN 1.175 nan 8.190 nan 0.000 0.451 34 E N 4.066 124.305 120.200 0.064 0.000 2.403 34 E HA -0.258 4.092 4.350 -0.000 0.000 0.241 34 E C -0.505 176.082 176.600 -0.022 0.000 1.201 34 E CA 0.832 57.237 56.400 0.009 0.000 0.721 34 E CB -1.046 28.627 29.700 -0.045 0.000 1.245 34 E HN 0.603 nan 8.360 nan 0.000 0.392 35 F N 0.938 120.861 119.950 -0.045 0.000 2.519 35 F HA 0.134 4.661 4.527 -0.000 0.000 0.375 35 F C 1.411 177.191 175.800 -0.033 0.000 1.084 35 F CA 0.542 58.510 58.000 -0.052 0.000 1.147 35 F CB 0.407 39.352 39.000 -0.091 0.000 1.088 35 F HN 0.119 nan 8.300 nan 0.000 0.555 36 A N 3.689 126.553 122.820 0.075 0.000 2.455 36 A HA 0.400 4.720 4.320 -0.000 0.000 0.244 36 A C 0.007 177.689 177.584 0.164 0.000 1.099 36 A CA 0.125 52.218 52.037 0.093 0.000 0.786 36 A CB 0.426 19.466 19.000 0.066 0.000 1.051 36 A HN 0.800 nan 8.150 nan 0.000 0.508 37 E N -2.064 118.230 120.200 0.157 0.000 2.500 37 E HA 0.394 4.744 4.350 -0.000 0.000 0.288 37 E C -1.583 175.107 176.600 0.150 0.000 1.147 37 E CA 0.021 56.549 56.400 0.213 0.000 0.916 37 E CB 0.854 30.633 29.700 0.131 0.000 1.181 37 E HN 1.679 nan 8.360 nan 0.000 0.433 38 V N 2.575 122.587 119.914 0.162 0.000 2.733 38 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 38 V C 0.379 176.531 176.094 0.096 0.000 1.084 38 V CA -0.773 61.588 62.300 0.101 0.000 0.905 38 V CB 1.485 33.348 31.823 0.067 0.000 1.010 38 V HN 0.911 nan 8.190 nan 0.000 0.424 39 L N 3.829 125.100 121.223 0.080 0.000 2.093 39 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 39 L C 2.688 179.595 176.870 0.062 0.000 1.085 39 L CA 1.794 56.681 54.840 0.077 0.000 0.755 39 L CB -0.185 41.914 42.059 0.066 0.000 0.904 39 L HN 0.908 nan 8.230 nan 0.000 0.435 40 M N 0.608 120.239 119.600 0.052 0.000 2.419 40 M HA -0.184 4.296 4.480 -0.000 0.000 0.260 40 M C 0.939 177.247 176.300 0.012 0.000 1.073 40 M CA 1.123 56.448 55.300 0.041 0.000 1.056 40 M CB -0.741 31.880 32.600 0.035 0.000 1.394 40 M HN 0.088 nan 8.290 nan 0.000 0.444 41 I N 2.353 122.921 120.570 -0.003 0.000 2.919 41 I HA -0.029 4.141 4.170 -0.000 0.000 0.303 41 I C 0.476 176.491 176.117 -0.170 0.000 1.221 41 I CA -0.108 61.146 61.300 -0.076 0.000 1.444 41 I CB 0.366 38.333 38.000 -0.056 0.000 1.331 41 I HN 0.301 nan 8.210 nan 0.000 0.572 42 A N 7.531 130.142 122.820 -0.348 0.000 3.092 42 A HA 0.092 4.412 4.320 -0.000 0.000 0.278 42 A C 0.278 177.009 177.584 -1.423 0.000 1.956 42 A CA 0.115 51.619 52.037 -0.888 0.000 1.501 42 A CB -1.421 17.033 19.000 -0.910 0.000 0.977 42 A HN 0.751 nan 8.150 nan 0.000 0.607 43 N N 1.024 119.416 118.700 -0.513 0.000 2.491 43 N HA 0.299 5.039 4.740 -0.000 0.000 0.274 43 N C 0.247 175.958 175.510 0.336 0.000 1.023 43 N CA -0.027 52.962 53.050 -0.101 0.000 0.902 43 N CB 1.823 40.301 38.487 -0.015 0.000 1.267 43 N HN 0.418 nan 8.380 nan 0.000 0.503 44 G N 1.387 110.573 108.800 0.643 0.000 3.782 44 G HA2 0.017 3.977 3.960 -0.000 0.000 0.288 44 G HA3 0.017 3.977 3.960 -0.000 0.000 0.288 44 G C 0.691 175.703 174.900 0.188 0.000 1.300 44 G CA -0.053 45.267 45.100 0.367 0.000 1.261 44 G HN 0.575 nan 8.290 nan 0.000 0.591 45 E N -0.419 119.878 120.200 0.162 0.000 2.949 45 E HA 0.134 4.484 4.350 -0.000 0.000 0.182 45 E C 0.507 177.184 176.600 0.129 0.000 1.154 45 E CA -0.114 56.352 56.400 0.109 0.000 1.205 45 E CB 0.411 30.160 29.700 0.082 0.000 1.865 45 E HN 0.039 nan 8.360 nan 0.000 0.516 46 E N 0.387 120.679 120.200 0.153 0.000 3.509 46 E HA -0.222 4.128 4.350 -0.000 0.000 0.270 46 E C 0.307 177.082 176.600 0.292 0.000 1.485 46 E CA 1.061 57.565 56.400 0.174 0.000 2.150 46 E CB -1.286 28.486 29.700 0.120 0.000 2.030 46 E HN 0.220 nan 8.360 nan 0.000 0.478 47 V N 1.073 121.111 119.914 0.205 0.000 3.815 47 V HA 0.009 4.129 4.120 -0.000 0.000 0.269 47 V C 1.991 178.207 176.094 0.204 0.000 0.928 47 V CA 1.200 63.651 62.300 0.252 0.000 0.912 47 V CB 0.332 32.197 31.823 0.071 0.000 1.227 47 V HN 0.663 nan 8.190 nan 0.000 0.404 48 K N 0.417 120.913 120.400 0.161 0.000 2.089 48 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 48 K C 0.927 177.569 176.600 0.071 0.000 1.048 48 K CA 1.920 58.266 56.287 0.098 0.000 0.926 48 K CB -0.572 31.973 32.500 0.074 0.000 0.714 48 K HN 0.708 nan 8.250 nan 0.000 0.448 49 I N -1.156 119.455 120.570 0.067 0.000 2.710 49 I HA 0.002 4.172 4.170 -0.000 0.000 0.286 49 I C 1.395 177.549 176.117 0.060 0.000 1.181 49 I CA -0.021 61.311 61.300 0.053 0.000 1.430 49 I CB 0.923 38.951 38.000 0.047 0.000 1.367 49 I HN 0.027 nan 8.210 nan 0.000 0.577 50 G N 4.952 113.780 108.800 0.047 0.000 2.545 50 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 50 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 50 G C 0.853 175.796 174.900 0.072 0.000 1.218 50 G CA 1.120 46.249 45.100 0.049 0.000 0.787 50 G HN 0.955 nan 8.290 nan 0.000 0.571 51 V N 0.691 120.646 119.914 0.068 0.000 5.979 51 V HA -0.125 3.995 4.120 -0.000 0.000 0.296 51 V C -2.098 174.070 176.094 0.123 0.000 0.582 51 V CA -0.248 62.105 62.300 0.088 0.000 0.932 51 V CB -1.951 29.931 31.823 0.099 0.000 1.005 51 V HN 0.375 nan 8.190 nan 0.000 0.511 52 P HA 0.062 nan 4.420 nan 0.000 0.266 52 P C 0.556 178.000 177.300 0.240 0.000 1.193 52 P CA 0.054 63.212 63.100 0.097 0.000 0.770 52 P CB 0.346 32.067 31.700 0.035 0.000 0.836 53 F N 1.575 121.537 119.950 0.020 0.000 2.604 53 F HA -0.106 4.421 4.527 -0.000 0.000 0.393 53 F C 0.886 176.697 175.800 0.020 0.000 1.043 53 F CA -0.406 57.606 58.000 0.020 0.000 1.227 53 F CB -0.176 38.833 39.000 0.015 0.000 1.016 53 F HN 0.062 nan 8.300 nan 0.000 0.556 54 V N 2.793 122.811 119.914 0.172 0.000 5.702 54 V HA -0.328 3.792 4.120 -0.000 0.000 0.268 54 V C 0.076 176.226 176.094 0.093 0.000 0.689 54 V CA 1.109 63.470 62.300 0.100 0.000 0.965 54 V CB -1.234 30.639 31.823 0.084 0.000 1.107 54 V HN 0.931 nan 8.190 nan 0.000 0.434 55 D N 1.776 122.225 120.400 0.083 0.000 2.733 55 D HA 0.520 5.160 4.640 -0.000 0.000 0.262 55 D C 1.186 177.515 176.300 0.049 0.000 1.497 55 D CA 1.233 55.273 54.000 0.066 0.000 1.101 55 D CB 0.629 41.468 40.800 0.066 0.000 1.014 55 D HN 0.662 nan 8.370 nan 0.000 0.319 56 G N -2.650 106.178 108.800 0.046 0.000 3.302 56 G HA2 0.451 4.411 3.960 -0.000 0.000 0.170 56 G HA3 0.451 4.411 3.960 -0.000 0.000 0.170 56 G C 0.185 175.107 174.900 0.037 0.000 1.119 56 G CA 0.031 45.153 45.100 0.037 0.000 0.826 56 G HN 0.894 nan 8.290 nan 0.000 0.646 57 G N -1.487 107.333 108.800 0.032 0.000 2.164 57 G HA2 0.052 4.012 3.960 -0.000 0.000 0.212 57 G HA3 0.052 4.012 3.960 -0.000 0.000 0.212 57 G C 0.372 175.289 174.900 0.029 0.000 1.031 57 G CA 0.343 45.462 45.100 0.032 0.000 0.730 57 G HN 1.740 nan 8.290 nan 0.000 0.501 58 V N 2.471 122.399 119.914 0.024 0.000 2.479 58 V HA 0.368 4.488 4.120 -0.000 0.000 0.284 58 V C 1.020 177.126 176.094 0.020 0.000 0.981 58 V CA 0.497 62.809 62.300 0.021 0.000 1.139 58 V CB -0.803 31.030 31.823 0.018 0.000 0.947 58 V HN 1.087 nan 8.190 nan 0.000 0.468 59 I N 5.099 125.682 120.570 0.021 0.000 8.905 59 I HA -0.131 4.039 4.170 -0.000 0.000 0.126 59 I C 0.374 176.504 176.117 0.022 0.000 1.862 59 I CA 0.855 62.166 61.300 0.020 0.000 2.041 59 I CB -0.736 37.273 38.000 0.015 0.000 3.915 59 I HN 1.133 nan 8.210 nan 0.000 0.170 60 K N 2.988 123.403 120.400 0.024 0.000 4.868 60 K HA -0.217 4.103 4.320 -0.000 0.000 0.314 60 K C 0.586 177.203 176.600 0.029 0.000 0.932 60 K CA 1.120 57.422 56.287 0.025 0.000 0.998 60 K CB -0.964 31.547 32.500 0.018 0.000 1.704 60 K HN 1.003 nan 8.250 nan 0.000 0.426 61 A N 2.708 125.551 122.820 0.038 0.000 1.920 61 A HA 0.168 4.488 4.320 -0.000 0.000 0.209 61 A C 0.321 177.933 177.584 0.047 0.000 1.229 61 A CA 1.561 53.625 52.037 0.045 0.000 0.671 61 A CB 0.231 19.264 19.000 0.056 0.000 0.886 61 A HN 0.806 nan 8.150 nan 0.000 0.461 62 E N -3.563 116.667 120.200 0.051 0.000 2.368 62 E HA 0.553 4.903 4.350 -0.000 0.000 0.267 62 E C -0.987 175.636 176.600 0.039 0.000 1.216 62 E CA -0.512 55.915 56.400 0.045 0.000 0.891 62 E CB 0.806 30.545 29.700 0.065 0.000 1.524 62 E HN 0.435 nan 8.360 nan 0.000 0.445 63 V N -0.836 119.084 119.914 0.009 0.000 3.189 63 V HA 0.850 4.970 4.120 -0.000 0.000 0.312 63 V C -1.547 174.473 176.094 -0.122 0.000 1.452 63 V CA 0.056 62.344 62.300 -0.020 0.000 1.006 63 V CB 1.761 33.584 31.823 0.001 0.000 1.083 63 V HN 0.689 nan 8.190 nan 0.000 0.481 64 V N -1.514 118.295 119.914 -0.175 0.000 3.130 64 V HA 0.965 5.085 4.120 -0.000 0.000 0.308 64 V C -0.242 175.654 176.094 -0.329 0.000 1.572 64 V CA 0.309 62.415 62.300 -0.324 0.000 1.012 64 V CB 1.489 32.950 31.823 -0.604 0.000 1.052 64 V HN 1.581 nan 8.190 nan 0.000 0.478 65 A N 0.364 122.928 122.820 -0.427 0.000 3.907 65 A HA 0.926 5.246 4.320 -0.000 0.000 0.166 65 A C -0.893 176.359 177.584 -0.554 0.000 0.948 65 A CA 0.611 52.425 52.037 -0.373 0.000 1.077 65 A CB 0.912 19.785 19.000 -0.211 0.000 1.553 65 A HN 1.899 nan 8.150 nan 0.000 0.740 66 H N -1.625 117.195 119.070 -0.416 0.000 3.222 66 H HA 0.480 5.036 4.556 -0.000 0.000 0.315 66 H C 0.046 175.279 175.328 -0.160 0.000 1.116 66 H CA 0.002 55.842 56.048 -0.347 0.000 1.511 66 H CB 0.362 29.957 29.762 -0.279 0.000 2.059 66 H HN 0.929 nan 8.280 nan 0.000 0.420 67 G N 2.744 111.256 108.800 -0.480 0.000 2.803 67 G HA2 0.053 4.013 3.960 -0.000 0.000 0.177 67 G HA3 0.053 4.013 3.960 -0.000 0.000 0.177 67 G C 0.825 175.349 174.900 -0.627 0.000 1.629 67 G CA -0.468 44.381 45.100 -0.418 0.000 1.077 67 G HN 0.614 nan 8.290 nan 0.000 0.556 68 R N -0.274 120.042 120.500 -0.306 0.000 2.115 68 R HA 0.079 4.419 4.340 -0.000 0.000 0.226 68 R C 1.638 177.883 176.300 -0.092 0.000 1.100 68 R CA 0.701 56.683 56.100 -0.197 0.000 0.980 68 R CB -0.481 29.768 30.300 -0.084 0.000 0.875 68 R HN 0.768 nan 8.270 nan 0.000 0.445 69 G N 2.596 111.380 108.800 -0.027 0.000 2.370 69 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.293 69 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.293 69 G C -0.193 174.768 174.900 0.102 0.000 0.992 69 G CA 1.231 46.420 45.100 0.148 0.000 1.247 69 G HN 0.611 nan 8.290 nan 0.000 0.505 70 E N -1.422 118.806 120.200 0.046 0.000 1.793 70 E HA 0.709 5.059 4.350 -0.000 0.000 0.166 70 E C -0.584 176.024 176.600 0.013 0.000 1.568 70 E CA -1.124 55.290 56.400 0.023 0.000 0.994 70 E CB 0.412 30.120 29.700 0.013 0.000 1.898 70 E HN 0.345 nan 8.360 nan 0.000 0.595 71 K N -0.629 119.770 120.400 -0.002 0.000 7.330 71 K HA -0.084 4.236 4.320 -0.000 0.000 0.618 71 K C -1.155 175.452 176.600 0.011 0.000 2.584 71 K CA 0.680 56.969 56.287 0.003 0.000 1.988 71 K CB -0.993 31.521 32.500 0.023 0.000 2.207 71 K HN 0.547 nan 8.250 nan 0.000 0.233 72 V N 3.965 123.880 119.914 0.001 0.000 2.276 72 V HA 0.205 4.325 4.120 -0.000 0.000 0.268 72 V C 0.163 176.334 176.094 0.128 0.000 1.032 72 V CA -0.665 61.655 62.300 0.034 0.000 0.810 72 V CB 0.548 32.273 31.823 -0.164 0.000 1.060 72 V HN 0.685 nan 8.190 nan 0.000 0.446 73 K N 3.811 124.322 120.400 0.185 0.000 2.168 73 K HA 0.268 4.588 4.320 -0.000 0.000 0.244 73 K C -0.033 176.710 176.600 0.238 0.000 1.065 73 K CA 0.531 56.932 56.287 0.190 0.000 0.808 73 K CB 0.356 32.969 32.500 0.189 0.000 1.080 73 K HN 0.717 nan 8.250 nan 0.000 0.526 74 I N -0.564 120.119 120.570 0.189 0.000 2.689 74 I HA 0.372 4.542 4.170 -0.000 0.000 0.299 74 I C -0.895 175.317 176.117 0.159 0.000 1.059 74 I CA -0.708 60.708 61.300 0.193 0.000 1.055 74 I CB 1.552 39.651 38.000 0.165 0.000 1.243 74 I HN 0.329 nan 8.210 nan 0.000 0.425 75 V N 2.420 122.426 119.914 0.153 0.000 5.960 75 V HA 0.070 4.190 4.120 -0.000 0.000 0.970 75 V C 0.862 176.989 176.094 0.055 0.000 2.688 75 V CA -0.554 61.800 62.300 0.091 0.000 4.961 75 V CB -1.152 30.567 31.823 -0.173 0.000 0.341 75 V HN 0.842 nan 8.190 nan 0.000 0.680 76 K N 0.647 121.182 120.400 0.225 0.000 2.032 76 K HA -0.039 4.281 4.320 -0.000 0.000 0.218 76 K C 0.556 177.403 176.600 0.412 0.000 1.054 76 K CA 2.196 58.625 56.287 0.238 0.000 0.941 76 K CB -0.231 32.398 32.500 0.215 0.000 0.720 76 K HN 0.413 nan 8.250 nan 0.000 0.449 77 F N -0.985 119.010 119.950 0.076 0.000 2.183 77 F HA -0.249 4.278 4.527 -0.000 0.000 0.318 77 F C 0.353 176.133 175.800 -0.034 0.000 0.914 77 F CA 0.325 58.377 58.000 0.086 0.000 0.912 77 F CB -0.361 38.737 39.000 0.163 0.000 4.135 77 F HN 0.171 nan 8.300 nan 0.000 0.137 78 R N 1.148 121.692 120.500 0.073 0.000 2.808 78 R HA 0.857 5.197 4.340 -0.000 0.000 0.272 78 R C -0.921 175.408 176.300 0.048 0.000 0.995 78 R CA -1.131 54.788 56.100 -0.301 0.000 0.917 78 R CB 2.666 32.856 30.300 -0.183 0.000 1.217 78 R HN 0.680 nan 8.270 nan 0.000 0.471 79 R N 1.475 122.043 120.500 0.112 0.000 3.513 79 R HA 0.141 4.481 4.340 -0.000 0.000 0.243 79 R C -1.691 174.726 176.300 0.195 0.000 1.033 79 R CA -0.375 55.868 56.100 0.239 0.000 1.083 79 R CB 1.208 31.723 30.300 0.360 0.000 1.246 79 R HN 0.872 nan 8.270 nan 0.000 0.526 80 R N 2.662 123.233 120.500 0.118 0.000 3.033 80 R HA 0.310 4.650 4.340 -0.000 0.000 0.236 80 R C -0.843 175.503 176.300 0.077 0.000 1.774 80 R CA -0.886 55.276 56.100 0.104 0.000 1.401 80 R CB 0.495 30.843 30.300 0.080 0.000 1.539 80 R HN 0.435 nan 8.270 nan 0.000 0.618 81 K N 0.723 121.167 120.400 0.072 0.000 2.505 81 K HA -0.178 4.142 4.320 -0.000 0.000 0.272 81 K C 0.780 177.357 176.600 -0.038 0.000 0.963 81 K CA 0.411 56.695 56.287 -0.005 0.000 0.932 81 K CB 0.206 32.676 32.500 -0.050 0.000 0.924 81 K HN 0.433 nan 8.250 nan 0.000 0.520 82 H N 0.762 119.691 119.070 -0.235 0.000 2.538 82 H HA -0.190 4.366 4.556 -0.000 0.000 0.295 82 H C -0.093 175.146 175.328 -0.148 0.000 1.095 82 H CA 1.472 57.395 56.048 -0.208 0.000 1.216 82 H CB -0.265 29.349 29.762 -0.248 0.000 1.355 82 H HN 0.448 nan 8.280 nan 0.000 0.567 83 Y N 1.791 122.032 120.300 -0.098 0.000 3.267 83 Y HA 0.121 4.671 4.550 -0.000 0.000 0.381 83 Y C 0.673 176.506 175.900 -0.111 0.000 1.023 83 Y CA 0.237 58.245 58.100 -0.153 0.000 2.048 83 Y CB -1.264 37.157 38.460 -0.065 0.000 2.239 83 Y HN 0.103 nan 8.280 nan 0.000 0.410 84 R N -1.148 119.334 120.500 -0.030 0.000 3.618 84 R HA -0.254 4.086 4.340 -0.000 0.000 0.580 84 R C 0.026 176.355 176.300 0.048 0.000 0.243 84 R CA 0.550 56.656 56.100 0.010 0.000 1.793 84 R CB -0.553 29.752 30.300 0.009 0.000 0.969 84 R HN 0.492 nan 8.270 nan 0.000 0.583 85 K N 2.335 122.760 120.400 0.042 0.000 2.380 85 K HA 0.345 4.665 4.320 -0.000 0.000 0.267 85 K C -0.171 176.459 176.600 0.051 0.000 0.990 85 K CA 0.199 56.513 56.287 0.045 0.000 0.946 85 K CB 0.537 33.057 32.500 0.034 0.000 0.937 85 K HN 0.749 nan 8.250 nan 0.000 0.491 86 Q N -1.170 118.664 119.800 0.058 0.000 3.059 86 Q HA 0.060 4.400 4.340 -0.000 0.000 0.297 86 Q C -0.972 175.079 176.000 0.085 0.000 0.904 86 Q CA -1.041 54.800 55.803 0.063 0.000 0.825 86 Q CB -0.072 28.705 28.738 0.064 0.000 1.739 86 Q HN 0.530 nan 8.270 nan 0.000 0.526 87 Q N -0.933 118.922 119.800 0.092 0.000 1.896 87 Q HA -0.362 3.978 4.340 -0.000 0.000 0.274 87 Q C 1.259 177.344 176.000 0.142 0.000 2.442 87 Q CA 4.022 59.913 55.803 0.148 0.000 0.777 87 Q CB -2.238 26.629 28.738 0.215 0.000 1.652 87 Q HN 2.016 nan 8.270 nan 0.000 0.564 88 G N 2.343 111.209 108.800 0.111 0.000 3.639 88 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.224 88 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.224 88 G C 0.299 174.949 174.900 -0.417 0.000 1.339 88 G CA 3.024 48.067 45.100 -0.094 0.000 0.933 88 G HN 1.689 nan 8.290 nan 0.000 0.568 89 H N -0.231 118.865 119.070 0.044 0.000 1.456 89 H HA -0.218 4.338 4.556 -0.000 0.000 0.094 89 H C 0.230 175.593 175.328 0.059 0.000 2.462 89 H CA 1.317 57.390 56.048 0.042 0.000 1.897 89 H CB -0.878 28.900 29.762 0.027 0.000 2.253 89 H HN 1.379 nan 8.280 nan 0.000 0.959 90 R N 0.624 121.269 120.500 0.241 0.000 5.678 90 R HA 0.067 4.407 4.340 -0.000 0.000 0.285 90 R C -1.600 174.790 176.300 0.150 0.000 0.863 90 R CA 0.108 56.324 56.100 0.193 0.000 1.511 90 R CB 0.458 30.827 30.300 0.115 0.000 1.268 90 R HN 0.885 nan 8.270 nan 0.000 0.675 91 Q N 4.378 124.226 119.800 0.080 0.000 2.340 91 Q HA 0.501 4.841 4.340 -0.000 0.000 0.268 91 Q C -0.298 175.631 176.000 -0.118 0.000 1.031 91 Q CA -0.755 54.943 55.803 -0.176 0.000 0.804 91 Q CB 1.144 29.726 28.738 -0.261 0.000 1.286 91 Q HN 0.530 nan 8.270 nan 0.000 0.448 92 W N 1.987 123.358 121.300 0.118 0.000 1.756 92 W HA 0.724 5.384 4.660 0.000 0.000 0.638 92 W C -0.714 175.968 176.519 0.271 0.000 1.472 92 W CA -0.723 56.706 57.345 0.140 0.000 1.437 92 W CB -0.100 29.424 29.460 0.107 0.000 3.368 92 W HN 0.604 nan 8.180 nan 0.000 0.771 93 F N 1.146 121.485 119.950 0.648 0.000 2.669 93 F HA 0.152 4.679 4.527 0.000 0.000 0.300 93 F C -0.327 175.727 175.800 0.423 0.000 0.937 93 F CA -1.136 57.110 58.000 0.410 0.000 1.096 93 F CB -0.096 38.965 39.000 0.102 0.000 1.384 93 F HN 0.369 nan 8.300 nan 0.000 0.670 94 T N 1.540 116.159 114.554 0.109 0.000 2.882 94 T HA 0.739 5.089 4.350 -0.000 0.000 0.287 94 T C -0.643 173.974 174.700 -0.139 0.000 1.014 94 T CA -0.214 61.878 62.100 -0.013 0.000 1.049 94 T CB 2.080 70.932 68.868 -0.025 0.000 1.001 94 T HN 0.619 nan 8.240 nan 0.000 0.525 95 D N -1.004 119.381 120.400 -0.026 0.000 2.713 95 D HA 0.403 5.043 4.640 -0.000 0.000 0.306 95 D C -1.686 174.639 176.300 0.042 0.000 1.299 95 D CA -0.737 53.269 54.000 0.010 0.000 0.823 95 D CB 1.440 42.288 40.800 0.080 0.000 1.353 95 D HN 0.494 nan 8.370 nan 0.000 0.447 96 V N 1.297 121.252 119.914 0.070 0.000 2.638 96 V HA 0.262 4.382 4.120 -0.000 0.000 0.306 96 V C 1.083 177.228 176.094 0.085 0.000 1.052 96 V CA -0.799 61.559 62.300 0.097 0.000 0.885 96 V CB 1.817 33.726 31.823 0.144 0.000 0.999 96 V HN 0.517 nan 8.190 nan 0.000 0.424 97 K N 2.531 122.960 120.400 0.048 0.000 1.981 97 K HA 0.094 4.414 4.320 -0.000 0.000 0.227 97 K C 0.401 176.996 176.600 -0.010 0.000 1.030 97 K CA 1.095 57.381 56.287 -0.001 0.000 1.042 97 K CB -0.055 32.402 32.500 -0.072 0.000 0.749 97 K HN 0.506 nan 8.250 nan 0.000 0.445 98 I N 0.500 121.027 120.570 -0.073 0.000 8.208 98 I HA -0.250 3.920 4.170 -0.000 0.000 0.126 98 I C 1.111 177.139 176.117 -0.148 0.000 1.852 98 I CA 0.581 61.800 61.300 -0.134 0.000 2.037 98 I CB -1.552 36.379 38.000 -0.115 0.000 3.789 98 I HN 0.662 nan 8.210 nan 0.000 0.169 99 T N 3.746 118.190 114.554 -0.184 0.000 3.246 99 T HA 0.619 4.969 4.350 -0.000 0.000 0.231 99 T C 0.649 175.258 174.700 -0.151 0.000 0.986 99 T CA 1.697 63.719 62.100 -0.131 0.000 1.340 99 T CB 0.652 69.455 68.868 -0.109 0.000 1.063 99 T HN 2.307 nan 8.240 nan 0.000 0.427 100 G N 0.784 109.478 108.800 -0.177 0.000 2.653 100 G HA2 0.291 4.251 3.960 -0.000 0.000 0.656 100 G HA3 0.291 4.251 3.960 -0.000 0.000 0.656 100 G C -1.333 173.509 174.900 -0.097 0.000 1.419 100 G CA -0.301 44.695 45.100 -0.173 0.000 0.862 100 G HN 0.929 nan 8.290 nan 0.000 0.639 101 I N 0.860 121.373 120.570 -0.096 0.000 2.775 101 I HA 0.717 4.887 4.170 -0.000 0.000 0.295 101 I C 0.164 176.253 176.117 -0.047 0.000 1.287 101 I CA 0.195 61.459 61.300 -0.059 0.000 1.029 101 I CB 1.931 39.895 38.000 -0.059 0.000 1.282 101 I HN 1.821 nan 8.210 nan 0.000 0.426 102 S N 2.707 118.384 115.700 -0.038 0.000 3.657 102 S HA 0.062 4.532 4.470 -0.000 0.000 0.793 102 S C -0.584 174.004 174.600 -0.020 0.000 1.375 102 S CA 0.469 58.649 58.200 -0.033 0.000 1.212 102 S CB -0.324 62.860 63.200 -0.027 0.000 0.468 102 S HN 1.444 nan 8.310 nan 0.000 0.550 103 A N 0.000 122.809 122.820 -0.018 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.040 52.037 0.005 0.000 0.836 103 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486