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 1rsn_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ICGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.334 176.300 0.056 0.000 2.045 1 D CA 0.000 54.017 54.000 0.027 0.000 0.868 1 D CB 0.000 40.821 40.800 0.036 0.000 0.688 2 V N 1.220 121.170 119.914 0.061 0.000 2.583 2 V HA 0.211 4.335 4.120 0.007 0.000 0.287 2 V C 1.060 177.226 176.094 0.120 0.000 1.051 2 V CA -0.092 62.280 62.300 0.120 0.000 1.010 2 V CB 1.507 33.420 31.823 0.151 0.000 0.988 2 V HN 0.649 nan 8.190 nan 0.000 0.478 3 S N 3.524 119.304 115.700 0.133 0.000 2.786 3 S HA 0.371 4.845 4.470 0.007 0.000 0.223 3 S C 0.797 175.454 174.600 0.094 0.000 0.956 3 S CA 0.542 58.802 58.200 0.099 0.000 0.961 3 S CB -0.627 62.624 63.200 0.085 0.000 0.784 3 S HN 1.437 nan 8.310 nan 0.000 0.519 4 G N 1.211 110.074 108.800 0.105 0.000 2.498 4 G HA2 -0.029 3.935 3.960 0.007 0.000 0.651 4 G HA3 -0.029 3.935 3.960 0.007 0.000 0.651 4 G C -0.336 174.626 174.900 0.102 0.000 1.284 4 G CA -0.618 44.535 45.100 0.088 0.000 0.950 4 G HN 0.576 nan 8.290 nan 0.000 0.511 5 T N -2.763 111.836 114.554 0.076 0.000 2.929 5 T HA 0.780 5.134 4.350 0.007 0.000 0.284 5 T C -0.284 174.446 174.700 0.050 0.000 1.014 5 T CA -0.048 62.093 62.100 0.068 0.000 1.051 5 T CB 1.962 70.858 68.868 0.046 0.000 1.028 5 T HN 2.110 nan 8.240 nan 0.000 0.485 6 V N 1.682 121.621 119.914 0.041 0.000 2.709 6 V HA 0.472 4.596 4.120 0.007 0.000 0.308 6 V C -0.256 175.830 176.094 -0.013 0.000 1.062 6 V CA -0.965 61.342 62.300 0.011 0.000 0.901 6 V CB 1.295 33.123 31.823 0.008 0.000 1.003 6 V HN 1.327 nan 8.190 nan 0.000 0.425 7 c N 5.943 124.529 118.600 -0.024 0.000 2.653 7 c HA 0.143 4.717 4.570 0.007 0.000 0.421 7 c C 1.772 175.828 174.090 -0.056 0.000 1.334 7 c CA -0.038 56.272 56.329 -0.031 0.000 1.885 7 c CB 0.419 42.913 42.510 -0.027 0.000 2.645 7 c HN 0.988 nan 8.230 nan 0.000 0.601 8 L N 4.243 125.435 121.223 -0.051 0.000 2.127 8 L HA -0.118 4.226 4.340 0.007 0.000 0.211 8 L C 2.591 179.418 176.870 -0.072 0.000 1.089 8 L CA 2.566 57.366 54.840 -0.067 0.000 0.757 8 L CB -0.659 41.374 42.059 -0.044 0.000 0.899 8 L HN 0.874 nan 8.230 nan 0.000 0.434 9 S N -1.007 114.661 115.700 -0.053 0.000 2.447 9 S HA -0.037 4.437 4.470 0.007 0.000 0.233 9 S C 1.871 176.437 174.600 -0.055 0.000 1.006 9 S CA 0.660 58.832 58.200 -0.047 0.000 0.957 9 S CB -0.671 62.510 63.200 -0.032 0.000 0.773 9 S HN 0.483 nan 8.310 nan 0.000 0.507 10 A N 0.482 123.262 122.820 -0.068 0.000 2.238 10 A HA 0.525 4.849 4.320 0.007 0.000 0.210 10 A C 0.853 178.368 177.584 -0.115 0.000 1.179 10 A CA -0.244 51.751 52.037 -0.072 0.000 0.827 10 A CB -0.196 18.769 19.000 -0.059 0.000 0.856 10 A HN 0.523 nan 8.150 nan 0.000 0.488 11 L N 0.124 121.249 121.223 -0.163 0.000 2.431 11 L HA 0.337 4.681 4.340 0.007 0.000 0.260 11 L C -2.188 174.579 176.870 -0.171 0.000 1.098 11 L CA -2.315 52.361 54.840 -0.273 0.000 0.800 11 L CB 0.507 42.316 42.059 -0.417 0.000 1.210 11 L HN 0.003 nan 8.230 nan 0.000 0.465 12 P HA 0.033 nan 4.420 nan 0.000 0.267 12 P C -2.094 175.182 177.300 -0.040 0.000 1.200 12 P CA -0.864 62.204 63.100 -0.054 0.000 0.772 12 P CB -0.048 31.654 31.700 0.003 0.000 0.855 13 P HA -0.160 nan 4.420 nan 0.000 0.218 13 P C 0.883 178.190 177.300 0.012 0.000 1.148 13 P CA 1.412 64.507 63.100 -0.007 0.000 0.822 13 P CB 0.049 31.748 31.700 -0.002 0.000 0.784 14 E N 0.086 120.306 120.200 0.033 0.000 2.265 14 E HA -0.095 4.258 4.350 0.007 0.000 0.196 14 E C 2.155 178.801 176.600 0.077 0.000 0.996 14 E CA 1.219 57.656 56.400 0.061 0.000 0.832 14 E CB -1.067 28.683 29.700 0.083 0.000 0.756 14 E HN 0.214 nan 8.360 nan 0.000 0.491 15 A N 0.317 123.173 122.820 0.061 0.000 1.908 15 A HA -0.224 4.100 4.320 0.007 0.000 0.218 15 A C 2.318 179.930 177.584 0.047 0.000 1.181 15 A CA 2.037 54.117 52.037 0.071 0.000 0.627 15 A CB -0.946 18.035 19.000 -0.031 0.000 0.818 15 A HN 0.266 nan 8.150 nan 0.000 0.445 16 T N 0.184 114.747 114.554 0.016 0.000 2.777 16 T HA -0.115 4.239 4.350 0.007 0.000 0.266 16 T C 1.505 176.217 174.700 0.019 0.000 1.040 16 T CA 1.460 63.565 62.100 0.008 0.000 1.141 16 T CB -0.413 68.452 68.868 -0.006 0.000 0.868 16 T HN 0.475 nan 8.240 nan 0.000 0.444 17 D N 1.093 121.512 120.400 0.032 0.000 2.104 17 D HA -0.075 4.569 4.640 0.007 0.000 0.194 17 D C 2.334 178.668 176.300 0.057 0.000 0.994 17 D CA 1.317 55.340 54.000 0.038 0.000 0.830 17 D CB -0.668 40.163 40.800 0.051 0.000 0.959 17 D HN 0.324 nan 8.370 nan 0.000 0.452 18 T N 1.221 115.829 114.554 0.091 0.000 2.788 18 T HA -0.054 4.300 4.350 0.007 0.000 0.268 18 T C 2.240 176.976 174.700 0.060 0.000 1.044 18 T CA 0.415 62.590 62.100 0.124 0.000 1.139 18 T CB -0.261 68.705 68.868 0.164 0.000 0.867 18 T HN 0.114 nan 8.240 nan 0.000 0.454 19 L N 1.160 122.404 121.223 0.035 0.000 2.042 19 L HA -0.153 4.191 4.340 0.007 0.000 0.210 19 L C 2.587 179.444 176.870 -0.021 0.000 1.076 19 L CA 1.032 55.870 54.840 -0.004 0.000 0.749 19 L CB -0.596 41.463 42.059 -0.000 0.000 0.893 19 L HN 0.221 nan 8.230 nan 0.000 0.432 20 N N 0.045 118.737 118.700 -0.013 0.000 2.120 20 N HA -0.151 4.593 4.740 0.007 0.000 0.188 20 N C 1.917 177.396 175.510 -0.051 0.000 1.024 20 N CA 1.231 54.263 53.050 -0.030 0.000 0.852 20 N CB -0.301 38.172 38.487 -0.023 0.000 1.003 20 N HN 0.303 nan 8.380 nan 0.000 0.424 21 L N 0.510 121.711 121.223 -0.037 0.000 2.056 21 L HA -0.057 4.287 4.340 0.007 0.000 0.207 21 L C 2.128 178.944 176.870 -0.089 0.000 1.078 21 L CA 0.746 55.520 54.840 -0.109 0.000 0.749 21 L CB -0.380 41.646 42.059 -0.054 0.000 0.901 21 L HN 0.092 nan 8.230 nan 0.000 0.433 22 I N 0.154 120.722 120.570 -0.004 0.000 2.208 22 I HA -0.301 3.873 4.170 0.007 0.000 0.245 22 I C 2.818 178.901 176.117 -0.056 0.000 1.097 22 I CA 1.248 62.500 61.300 -0.080 0.000 1.363 22 I CB -0.473 37.352 38.000 -0.291 0.000 1.051 22 I HN 0.202 nan 8.210 nan 0.000 0.413 23 A N 0.487 123.270 122.820 -0.062 0.000 1.933 23 A HA -0.201 4.123 4.320 0.007 0.000 0.218 23 A C 2.334 179.884 177.584 -0.056 0.000 1.175 23 A CA 2.130 54.136 52.037 -0.052 0.000 0.628 23 A CB -0.664 18.309 19.000 -0.045 0.000 0.814 23 A HN 0.528 nan 8.150 nan 0.000 0.444 24 S N -1.814 113.835 115.700 -0.085 0.000 2.605 24 S HA 0.207 4.681 4.470 0.007 0.000 0.217 24 S C 0.288 174.817 174.600 -0.118 0.000 0.958 24 S CA 0.700 58.842 58.200 -0.097 0.000 0.919 24 S CB -0.114 63.015 63.200 -0.118 0.000 0.780 24 S HN 0.468 nan 8.310 nan 0.000 0.507 25 D N 1.039 121.381 120.400 -0.098 0.000 2.699 25 D HA -0.053 4.591 4.640 0.007 0.000 0.239 25 D C 0.797 176.921 176.300 -0.293 0.000 1.136 25 D CA 1.450 55.425 54.000 -0.042 0.000 0.668 25 D CB -1.464 39.352 40.800 0.028 0.000 1.060 25 D HN 1.048 nan 8.370 nan 0.000 0.429 26 G N -1.020 107.311 108.800 -0.782 0.000 2.525 26 G HA2 -0.261 3.703 3.960 0.007 0.000 0.248 26 G HA3 -0.261 3.703 3.960 0.007 0.000 0.248 26 G C -2.263 172.351 174.900 -0.476 0.000 1.238 26 G CA -0.336 44.090 45.100 -1.122 0.000 0.926 26 G HN 0.442 nan 8.290 nan 0.000 0.574 27 P HA 0.500 nan 4.420 nan 0.000 0.268 27 P C -0.272 176.806 177.300 -0.370 0.000 1.204 27 P CA 0.029 62.945 63.100 -0.307 0.000 0.768 27 P CB 0.163 31.788 31.700 -0.126 0.000 0.842 28 F N 3.761 123.743 119.950 0.054 0.000 2.375 28 F HA 0.270 4.800 4.527 0.006 0.000 0.333 28 F C -0.472 175.348 175.800 0.034 0.000 1.104 28 F CA -1.639 56.411 58.000 0.083 0.000 1.149 28 F CB -0.125 38.973 39.000 0.163 0.000 1.190 28 F HN 0.363 nan 8.300 nan 0.000 0.533 29 P HA -0.082 nan 4.420 nan 0.000 0.220 29 P C -0.551 176.629 177.300 -0.199 0.000 1.152 29 P CA 1.274 64.332 63.100 -0.070 0.000 0.812 29 P CB 0.244 31.851 31.700 -0.156 0.000 0.792 30 Y N 0.177 120.575 120.300 0.164 0.000 2.446 30 Y HA 0.212 4.765 4.550 0.006 0.000 0.338 30 Y C 2.043 178.008 175.900 0.108 0.000 1.055 30 Y CA -0.434 57.733 58.100 0.111 0.000 1.101 30 Y CB 1.536 40.048 38.460 0.087 0.000 1.221 30 Y HN -0.173 nan 8.280 nan 0.000 0.460 31 S N -0.094 115.753 115.700 0.245 0.000 2.481 31 S HA -0.121 4.353 4.470 0.007 0.000 0.231 31 S C 1.096 175.773 174.600 0.128 0.000 0.996 31 S CA 0.789 59.085 58.200 0.160 0.000 0.942 31 S CB -0.012 63.260 63.200 0.120 0.000 0.768 31 S HN 0.709 nan 8.310 nan 0.000 0.520 32 Q N 1.281 121.161 119.800 0.134 0.000 2.444 32 Q HA 0.196 4.540 4.340 0.007 0.000 0.206 32 Q C -0.593 175.399 176.000 -0.014 0.000 0.948 32 Q CA 0.316 56.152 55.803 0.054 0.000 0.946 32 Q CB -0.222 28.541 28.738 0.042 0.000 1.027 32 Q HN 0.589 nan 8.270 nan 0.000 0.513 33 D N 0.251 120.649 120.400 -0.003 0.000 2.390 33 D HA 0.246 4.890 4.640 0.007 0.000 0.249 33 D C 1.081 177.121 176.300 -0.433 0.000 1.144 33 D CA 0.810 54.680 54.000 -0.216 0.000 0.880 33 D CB 1.033 41.744 40.800 -0.149 0.000 1.182 33 D HN 0.315 nan 8.370 nan 0.000 0.451 34 G N 0.956 109.254 108.800 -0.836 0.000 2.175 34 G HA2 -0.238 3.726 3.960 0.007 0.000 0.244 34 G HA3 -0.238 3.726 3.960 0.007 0.000 0.244 34 G C 0.479 175.239 174.900 -0.233 0.000 0.982 34 G CA 0.245 44.936 45.100 -0.682 0.000 0.641 34 G HN 0.662 nan 8.290 nan 0.000 0.527 35 V N -1.088 118.724 119.914 -0.169 0.000 3.051 35 V HA 0.720 4.844 4.120 0.007 0.000 0.306 35 V C 1.320 177.416 176.094 0.004 0.000 1.083 35 V CA -0.716 61.571 62.300 -0.023 0.000 1.104 35 V CB 1.544 33.356 31.823 -0.018 0.000 1.027 35 V HN 0.580 nan 8.190 nan 0.000 0.483 36 V N 3.605 123.503 119.914 -0.027 0.000 2.715 36 V HA 0.155 4.279 4.120 0.007 0.000 0.299 36 V C 0.070 176.055 176.094 -0.180 0.000 1.054 36 V CA 0.100 62.244 62.300 -0.260 0.000 1.077 36 V CB 0.716 32.265 31.823 -0.457 0.000 0.972 36 V HN 0.807 nan 8.190 nan 0.000 0.484 37 F N 3.949 123.711 119.950 -0.313 0.000 2.405 37 F HA 0.312 4.843 4.527 0.006 0.000 0.355 37 F C 1.207 176.843 175.800 -0.273 0.000 1.121 37 F CA -0.152 57.676 58.000 -0.286 0.000 1.112 37 F CB 1.180 40.023 39.000 -0.262 0.000 1.126 37 F HN 0.607 nan 8.300 nan 0.000 0.481 38 Q N 2.768 122.059 119.800 -0.848 0.000 2.311 38 Q HA -0.121 4.223 4.340 0.007 0.000 0.203 38 Q C 0.512 176.082 176.000 -0.717 0.000 0.954 38 Q CA 0.783 56.221 55.803 -0.607 0.000 0.885 38 Q CB -0.108 28.427 28.738 -0.338 0.000 0.963 38 Q HN 0.804 nan 8.270 nan 0.000 0.471 39 N N 0.742 118.601 118.700 -1.402 0.000 2.740 39 N HA -0.210 4.534 4.740 0.007 0.000 0.248 39 N C 0.442 175.716 175.510 -0.393 0.000 1.062 39 N CA 0.901 53.465 53.050 -0.811 0.000 0.704 39 N CB -0.559 37.698 38.487 -0.384 0.000 0.968 39 N HN 0.492 nan 8.380 nan 0.000 0.547 40 R N -0.943 119.310 120.500 -0.413 0.000 2.189 40 R HA -0.057 4.287 4.340 0.007 0.000 0.223 40 R C 0.656 176.881 176.300 -0.123 0.000 1.092 40 R CA 1.522 57.496 56.100 -0.210 0.000 0.989 40 R CB -0.123 30.072 30.300 -0.175 0.000 0.876 40 R HN 0.272 nan 8.270 nan 0.000 0.457 41 E N 0.796 120.938 120.200 -0.097 0.000 2.479 41 E HA 0.126 4.480 4.350 0.007 0.000 0.193 41 E C -0.086 176.499 176.600 -0.025 0.000 1.049 41 E CA 0.184 56.567 56.400 -0.027 0.000 0.870 41 E CB 0.625 30.341 29.700 0.027 0.000 0.944 41 E HN 0.189 nan 8.360 nan 0.000 0.492 42 S N -0.502 115.160 115.700 -0.063 0.000 3.533 42 S HA -0.192 4.282 4.470 0.007 0.000 0.347 42 S C 1.262 175.834 174.600 -0.048 0.000 1.101 42 S CA 0.585 58.748 58.200 -0.062 0.000 1.009 42 S CB -1.806 61.369 63.200 -0.042 0.000 0.916 42 S HN 0.243 nan 8.310 nan 0.000 0.496 43 V N -0.433 119.465 119.914 -0.026 0.000 2.427 43 V HA -0.038 4.086 4.120 0.007 0.000 0.248 43 V C 1.334 177.340 176.094 -0.145 0.000 1.051 43 V CA 1.570 63.870 62.300 -0.000 0.000 1.048 43 V CB -0.306 31.637 31.823 0.200 0.000 0.666 43 V HN 0.536 nan 8.190 nan 0.000 0.456 44 L N -0.444 120.583 121.223 -0.327 0.000 2.400 44 L HA 0.395 4.739 4.340 0.007 0.000 0.264 44 L C -2.306 174.449 176.870 -0.192 0.000 1.061 44 L CA -2.000 52.564 54.840 -0.460 0.000 0.799 44 L CB 0.373 41.861 42.059 -0.951 0.000 1.240 44 L HN -0.021 nan 8.230 nan 0.000 0.461 45 P HA -0.020 nan 4.420 nan 0.000 0.265 45 P C -0.745 176.562 177.300 0.011 0.000 1.187 45 P CA 0.152 63.242 63.100 -0.016 0.000 0.766 45 P CB 0.328 32.035 31.700 0.012 0.000 0.820 46 T N 4.617 119.152 114.554 -0.032 0.000 2.916 46 T HA 0.164 4.518 4.350 0.007 0.000 0.303 46 T C 0.080 174.715 174.700 -0.109 0.000 1.025 46 T CA 0.058 62.136 62.100 -0.037 0.000 1.142 46 T CB -0.023 68.819 68.868 -0.045 0.000 0.947 46 T HN 0.334 nan 8.240 nan 0.000 0.544 47 Q N 1.070 120.794 119.800 -0.127 0.000 2.565 47 Q HA 0.398 4.742 4.340 0.007 0.000 0.294 47 Q C -0.522 175.400 176.000 -0.129 0.000 1.005 47 Q CA -0.763 54.867 55.803 -0.289 0.000 0.771 47 Q CB 1.995 30.244 28.738 -0.814 0.000 1.486 47 Q HN 0.573 nan 8.270 nan 0.000 0.422 48 S N 0.499 116.142 115.700 -0.094 0.000 2.573 48 S HA 0.073 4.547 4.470 0.007 0.000 0.277 48 S C -0.426 174.207 174.600 0.055 0.000 1.346 48 S CA -0.202 58.006 58.200 0.013 0.000 1.034 48 S CB -0.046 63.180 63.200 0.043 0.000 0.879 48 S HN 0.429 nan 8.310 nan 0.000 0.528 49 Y N 1.641 121.928 120.300 -0.022 0.000 2.805 49 Y HA 0.276 4.828 4.550 0.004 0.000 0.331 49 Y C 1.346 177.235 175.900 -0.018 0.000 1.241 49 Y CA 1.524 59.608 58.100 -0.027 0.000 1.546 49 Y CB -0.205 38.232 38.460 -0.038 0.000 1.248 49 Y HN 0.881 nan 8.280 nan 0.000 0.559 50 G N 3.857 112.326 108.800 -0.553 0.000 2.195 50 G HA2 -0.395 3.569 3.960 0.007 0.000 0.224 50 G HA3 -0.395 3.569 3.960 0.007 0.000 0.224 50 G C 0.724 175.468 174.900 -0.260 0.000 0.990 50 G CA 0.344 45.220 45.100 -0.374 0.000 0.639 50 G HN 0.768 nan 8.290 nan 0.000 0.514 51 Y N 0.643 120.750 120.300 -0.321 0.000 2.293 51 Y HA 0.313 4.864 4.550 0.002 0.000 0.291 51 Y C 0.919 176.595 175.900 -0.374 0.000 1.137 51 Y CA 1.368 59.262 58.100 -0.344 0.000 1.202 51 Y CB 0.089 38.232 38.460 -0.527 0.000 0.990 51 Y HN 0.301 nan 8.280 nan 0.000 0.537 52 Y N 0.617 120.869 120.300 -0.080 0.000 2.360 52 Y HA 0.426 4.983 4.550 0.011 0.000 0.337 52 Y C -0.261 175.411 175.900 -0.379 0.000 1.039 52 Y CA -1.307 56.763 58.100 -0.050 0.000 1.109 52 Y CB 0.837 39.399 38.460 0.170 0.000 1.201 52 Y HN -0.056 nan 8.280 nan 0.000 0.458 53 H N 1.138 120.329 119.070 0.203 0.000 2.821 53 H HA 0.429 4.988 4.556 0.005 0.000 0.373 53 H C -1.076 174.214 175.328 -0.062 0.000 1.165 53 H CA -1.085 54.972 56.048 0.014 0.000 1.154 53 H CB 2.600 32.328 29.762 -0.056 0.000 1.765 53 H HN 0.725 nan 8.280 nan 0.000 0.549 54 E N 1.135 121.226 120.200 -0.182 0.000 2.256 54 E HA 0.552 4.906 4.350 0.007 0.000 0.267 54 E C -1.597 174.609 176.600 -0.656 0.000 0.892 54 E CA -0.863 55.411 56.400 -0.209 0.000 0.775 54 E CB 2.058 31.757 29.700 -0.002 0.000 1.207 54 E HN 0.387 nan 8.360 nan 0.000 0.420 55 Y N 0.180 120.489 120.300 0.015 0.000 2.477 55 Y HA 0.339 4.893 4.550 0.005 0.000 0.347 55 Y C -0.037 175.878 175.900 0.025 0.000 0.981 55 Y CA -1.152 56.929 58.100 -0.031 0.000 1.033 55 Y CB 2.480 40.913 38.460 -0.044 0.000 1.245 55 Y HN 0.457 nan 8.280 nan 0.000 0.455 56 T N 2.437 117.099 114.554 0.179 0.000 2.918 56 T HA 0.331 4.685 4.350 0.007 0.000 0.302 56 T C -0.370 174.437 174.700 0.178 0.000 1.045 56 T CA -0.362 61.812 62.100 0.123 0.000 1.114 56 T CB 0.551 69.504 68.868 0.142 0.000 0.965 56 T HN 0.331 nan 8.240 nan 0.000 0.540 57 V N 4.570 124.558 119.914 0.123 0.000 2.313 57 V HA 0.312 4.436 4.120 0.007 0.000 0.278 57 V C 0.426 176.595 176.094 0.126 0.000 1.017 57 V CA -0.733 61.659 62.300 0.152 0.000 0.823 57 V CB 0.753 32.693 31.823 0.195 0.000 1.010 57 V HN 0.772 nan 8.190 nan 0.000 0.443 58 I N 3.958 124.621 120.570 0.156 0.000 2.710 58 I HA 0.063 4.237 4.170 0.007 0.000 0.286 58 I C 0.688 176.867 176.117 0.104 0.000 1.181 58 I CA 0.788 62.178 61.300 0.151 0.000 1.430 58 I CB 0.804 38.906 38.000 0.170 0.000 1.367 58 I HN 0.524 nan 8.210 nan 0.000 0.577 59 T N 7.484 122.086 114.554 0.079 0.000 2.853 59 T HA 0.300 4.654 4.350 0.007 0.000 0.317 59 T C -2.295 172.438 174.700 0.055 0.000 1.059 59 T CA -1.279 60.854 62.100 0.056 0.000 0.954 59 T CB 0.647 69.534 68.868 0.031 0.000 0.994 59 T HN 0.296 nan 8.240 nan 0.000 0.479 60 P HA 0.275 nan 4.420 nan 0.000 0.265 60 P C 1.170 178.490 177.300 0.034 0.000 1.193 60 P CA 0.737 63.863 63.100 0.044 0.000 0.765 60 P CB 0.462 32.184 31.700 0.035 0.000 0.823 61 G N 1.564 110.384 108.800 0.032 0.000 2.268 61 G HA2 -0.190 3.774 3.960 0.007 0.000 0.240 61 G HA3 -0.190 3.774 3.960 0.007 0.000 0.240 61 G C 0.456 175.370 174.900 0.023 0.000 1.010 61 G CA 0.052 45.166 45.100 0.024 0.000 0.618 61 G HN 0.872 nan 8.290 nan 0.000 0.516 62 A N 0.405 123.241 122.820 0.027 0.000 2.351 62 A HA 0.687 5.011 4.320 0.007 0.000 0.257 62 A C 1.369 178.969 177.584 0.027 0.000 1.087 62 A CA 0.864 52.912 52.037 0.019 0.000 0.798 62 A CB 0.263 19.272 19.000 0.014 0.000 1.033 62 A HN 1.106 nan 8.150 nan 0.000 0.488 63 R N 0.269 120.779 120.500 0.017 0.000 2.280 63 R HA 0.099 4.442 4.340 0.007 0.000 0.195 63 R C 0.658 176.976 176.300 0.030 0.000 0.935 63 R CA 0.978 57.093 56.100 0.025 0.000 1.033 63 R CB -0.450 29.860 30.300 0.016 0.000 0.964 63 R HN 0.705 nan 8.270 nan 0.000 0.489 64 T N -2.817 111.743 114.554 0.010 0.000 2.768 64 T HA 0.334 4.688 4.350 0.007 0.000 0.268 64 T C 0.850 175.524 174.700 -0.043 0.000 0.969 64 T CA -1.018 61.075 62.100 -0.011 0.000 1.008 64 T CB 1.720 70.562 68.868 -0.043 0.000 1.371 64 T HN -0.005 nan 8.240 nan 0.000 0.587 65 R N -0.160 120.252 120.500 -0.147 0.000 2.237 65 R HA 0.276 4.620 4.340 0.007 0.000 0.219 65 R C 1.478 177.689 176.300 -0.148 0.000 1.080 65 R CA 1.043 56.970 56.100 -0.288 0.000 0.995 65 R CB -1.015 29.015 30.300 -0.451 0.000 0.875 65 R HN 1.029 nan 8.270 nan 0.000 0.462 66 G N -0.698 108.041 108.800 -0.101 0.000 2.645 66 G HA2 -0.346 3.618 3.960 0.007 0.000 0.239 66 G HA3 -0.346 3.618 3.960 0.007 0.000 0.239 66 G C 0.390 175.237 174.900 -0.088 0.000 1.331 66 G CA 0.144 45.196 45.100 -0.080 0.000 0.890 66 G HN 0.310 nan 8.290 nan 0.000 0.572 67 T N -2.352 112.149 114.554 -0.089 0.000 3.085 67 T HA 0.438 4.792 4.350 0.007 0.000 0.264 67 T C 0.809 175.377 174.700 -0.220 0.000 1.019 67 T CA 0.443 62.481 62.100 -0.104 0.000 0.910 67 T CB 0.140 68.948 68.868 -0.099 0.000 1.059 67 T HN 0.709 nan 8.240 nan 0.000 0.542 68 R N 1.652 122.039 120.500 -0.188 0.000 2.297 68 R HA 0.708 5.052 4.340 0.007 0.000 0.308 68 R C -0.235 175.923 176.300 -0.235 0.000 1.029 68 R CA -0.722 55.223 56.100 -0.258 0.000 0.929 68 R CB 0.841 31.104 30.300 -0.063 0.000 1.046 68 R HN 0.112 nan 8.270 nan 0.000 0.461 69 R N 2.349 122.629 120.500 -0.367 0.000 2.764 69 R HA 0.476 4.820 4.340 0.007 0.000 0.270 69 R C -0.777 175.477 176.300 -0.076 0.000 1.014 69 R CA -0.940 55.064 56.100 -0.161 0.000 0.904 69 R CB 1.651 31.826 30.300 -0.209 0.000 1.236 69 R HN 0.497 nan 8.270 nan 0.000 0.466 70 I N 2.341 122.986 120.570 0.126 0.000 2.378 70 I HA 0.353 4.527 4.170 0.007 0.000 0.291 70 I C -0.219 176.058 176.117 0.267 0.000 0.992 70 I CA -0.775 60.659 61.300 0.222 0.000 1.154 70 I CB 1.520 39.669 38.000 0.247 0.000 1.315 70 I HN 0.213 nan 8.210 nan 0.000 0.448 71 I N 5.757 126.479 120.570 0.253 0.000 2.339 71 I HA 0.300 4.474 4.170 0.007 0.000 0.290 71 I C -0.170 176.157 176.117 0.349 0.000 0.994 71 I CA -0.364 61.069 61.300 0.222 0.000 1.191 71 I CB 1.186 39.173 38.000 -0.023 0.000 1.343 71 I HN 0.538 nan 8.210 nan 0.000 0.458 72 C N 4.659 124.191 119.300 0.387 0.000 2.365 72 C HA 0.878 5.342 4.460 0.007 0.000 0.349 72 C C 0.955 176.175 174.990 0.384 0.000 1.191 72 C CA -0.401 58.809 59.018 0.321 0.000 2.114 72 C CB 1.258 29.154 27.740 0.260 0.000 2.367 72 C HN 0.959 nan 8.230 nan 0.000 0.530 73 G N 0.227 109.181 108.800 0.258 0.000 2.820 73 G HA2 0.502 4.466 3.960 0.007 0.000 0.291 73 G HA3 0.502 4.466 3.960 0.007 0.000 0.291 73 G C 0.026 174.718 174.900 -0.347 0.000 1.323 73 G CA -0.281 44.837 45.100 0.030 0.000 1.055 73 G HN 0.793 nan 8.290 nan 0.000 0.520 74 E N -0.518 119.087 120.200 -0.992 0.000 2.442 74 E HA 0.210 4.564 4.350 0.007 0.000 0.195 74 E C 1.466 177.954 176.600 -0.185 0.000 1.030 74 E CA 0.143 56.221 56.400 -0.537 0.000 0.869 74 E CB 0.400 29.721 29.700 -0.631 0.000 0.857 74 E HN 0.478 nan 8.360 nan 0.000 0.505 75 A N 1.666 124.458 122.820 -0.047 0.000 2.327 75 A HA 0.182 4.506 4.320 0.007 0.000 0.255 75 A C 0.585 178.165 177.584 -0.007 0.000 1.099 75 A CA -0.368 51.683 52.037 0.024 0.000 0.801 75 A CB 0.082 19.138 19.000 0.092 0.000 1.062 75 A HN 0.157 nan 8.150 nan 0.000 0.496 76 T N -0.089 114.464 114.554 -0.002 0.000 2.870 76 T HA 0.353 4.707 4.350 0.007 0.000 0.300 76 T C 0.227 174.915 174.700 -0.021 0.000 0.989 76 T CA 0.219 62.311 62.100 -0.014 0.000 1.139 76 T CB 0.682 69.545 68.868 -0.009 0.000 0.920 76 T HN 0.747 nan 8.240 nan 0.000 0.537 77 Q N -0.893 118.888 119.800 -0.031 0.000 2.468 77 Q HA -0.216 4.128 4.340 0.007 0.000 0.256 77 Q C -0.030 175.923 176.000 -0.079 0.000 0.984 77 Q CA 1.160 56.935 55.803 -0.046 0.000 1.110 77 Q CB -1.337 27.379 28.738 -0.036 0.000 1.527 77 Q HN 0.982 nan 8.270 nan 0.000 0.535 78 E N 1.585 121.739 120.200 -0.076 0.000 1.861 78 E HA 0.085 4.439 4.350 0.007 0.000 0.263 78 E C -0.782 175.681 176.600 -0.228 0.000 1.137 78 E CA -0.015 56.295 56.400 -0.149 0.000 0.944 78 E CB 0.385 30.085 29.700 -0.000 0.000 1.092 78 E HN 0.069 nan 8.360 nan 0.000 0.420 79 D N 3.528 123.729 120.400 -0.331 0.000 2.649 79 D HA 0.199 4.843 4.640 0.007 0.000 0.249 79 D C -0.994 175.098 176.300 -0.347 0.000 1.112 79 D CA -0.400 53.477 54.000 -0.205 0.000 0.850 79 D CB 1.251 42.018 40.800 -0.055 0.000 1.399 79 D HN 0.334 nan 8.370 nan 0.000 0.503 80 Y N 0.714 121.100 120.300 0.144 0.000 2.429 80 Y HA 0.353 4.906 4.550 0.005 0.000 0.342 80 Y C -0.394 175.661 175.900 0.259 0.000 1.004 80 Y CA -1.082 57.128 58.100 0.183 0.000 1.075 80 Y CB 1.538 40.063 38.460 0.109 0.000 1.214 80 Y HN 0.324 nan 8.280 nan 0.000 0.455 81 Y N 1.287 121.762 120.300 0.292 0.000 2.377 81 Y HA 0.604 5.157 4.550 0.006 0.000 0.339 81 Y C -0.507 175.446 175.900 0.089 0.000 1.011 81 Y CA -0.671 57.522 58.100 0.155 0.000 1.093 81 Y CB 1.865 40.372 38.460 0.079 0.000 1.201 81 Y HN 0.630 nan 8.280 nan 0.000 0.455 82 T N 3.546 117.608 114.554 -0.820 0.000 2.881 82 T HA 0.481 4.835 4.350 0.007 0.000 0.290 82 T C 0.307 174.351 174.700 -1.093 0.000 1.000 82 T CA -0.079 61.512 62.100 -0.848 0.000 0.978 82 T CB 0.777 69.037 68.868 -1.013 0.000 0.997 82 T HN 0.906 nan 8.240 nan 0.000 0.443 83 G N 2.137 110.530 108.800 -0.679 0.000 3.159 83 G HA2 0.217 4.181 3.960 0.007 0.000 0.232 83 G HA3 0.217 4.181 3.960 0.007 0.000 0.232 83 G C 0.165 174.908 174.900 -0.262 0.000 1.116 83 G CA -0.139 44.729 45.100 -0.386 0.000 0.767 83 G HN 0.773 nan 8.290 nan 0.000 0.547 84 D N -1.933 118.278 120.400 -0.315 0.000 2.819 84 D HA 0.084 4.728 4.640 0.007 0.000 0.326 84 D C 0.425 176.613 176.300 -0.188 0.000 1.408 84 D CA -1.087 52.792 54.000 -0.201 0.000 0.811 84 D CB -1.232 39.476 40.800 -0.152 0.000 1.148 84 D HN 0.232 nan 8.370 nan 0.000 0.457 85 H N 1.361 120.148 119.070 -0.471 0.000 2.680 85 H HA -0.284 4.276 4.556 0.007 0.000 0.328 85 H C -0.574 174.478 175.328 -0.460 0.000 1.139 85 H CA 1.071 56.765 56.048 -0.589 0.000 1.124 85 H CB -1.330 28.266 29.762 -0.277 0.000 1.584 85 H HN 0.428 nan 8.280 nan 0.000 0.410 86 Y N -3.369 116.631 120.300 -0.501 0.000 4.604 86 Y HA -0.374 4.180 4.550 0.007 0.000 0.230 86 Y C 1.639 177.330 175.900 -0.348 0.000 1.066 86 Y CA 1.206 58.986 58.100 -0.532 0.000 1.990 86 Y CB -2.082 36.308 38.460 -0.118 0.000 1.619 86 Y HN 0.500 nan 8.280 nan 0.000 0.649 87 A N -0.175 122.514 122.820 -0.217 0.000 1.872 87 A HA 0.163 4.487 4.320 0.007 0.000 0.214 87 A C 1.465 178.956 177.584 -0.155 0.000 1.187 87 A CA 1.876 53.848 52.037 -0.107 0.000 0.614 87 A CB -0.233 18.718 19.000 -0.081 0.000 0.826 87 A HN 0.727 nan 8.150 nan 0.000 0.442 88 T N -4.263 110.090 114.554 -0.335 0.000 2.906 88 T HA 0.700 5.054 4.350 0.007 0.000 0.295 88 T C -0.904 173.501 174.700 -0.491 0.000 1.075 88 T CA -0.711 61.247 62.100 -0.237 0.000 1.005 88 T CB 1.555 70.368 68.868 -0.091 0.000 1.136 88 T HN 0.106 nan 8.240 nan 0.000 0.498 89 F N 0.029 119.968 119.950 -0.017 0.000 2.599 89 F HA 0.709 5.241 4.527 0.009 0.000 0.311 89 F C 0.111 175.972 175.800 0.101 0.000 1.076 89 F CA -0.772 57.233 58.000 0.010 0.000 0.937 89 F CB 2.884 41.848 39.000 -0.060 0.000 1.282 89 F HN 0.685 nan 8.300 nan 0.000 0.460 90 S N 1.952 117.883 115.700 0.385 0.000 2.526 90 S HA 0.579 5.053 4.470 0.007 0.000 0.293 90 S C -1.339 173.480 174.600 0.365 0.000 1.092 90 S CA -0.599 57.788 58.200 0.312 0.000 0.980 90 S CB 2.016 65.351 63.200 0.225 0.000 1.048 90 S HN 0.535 nan 8.310 nan 0.000 0.483 91 L N 3.525 124.916 121.223 0.281 0.000 2.367 91 L HA 0.461 4.805 4.340 0.007 0.000 0.275 91 L C -0.836 176.069 176.870 0.058 0.000 1.129 91 L CA 0.228 55.140 54.840 0.121 0.000 0.839 91 L CB 0.012 42.113 42.059 0.071 0.000 1.133 91 L HN 0.578 nan 8.230 nan 0.000 0.453 92 I N 4.518 125.085 120.570 -0.004 0.000 2.395 92 I HA 0.173 4.347 4.170 0.007 0.000 0.289 92 I C -0.268 175.837 176.117 -0.020 0.000 1.023 92 I CA -0.281 61.022 61.300 0.004 0.000 1.350 92 I CB 0.990 38.996 38.000 0.009 0.000 1.409 92 I HN 0.572 nan 8.210 nan 0.000 0.507 93 D N 6.254 126.646 120.400 -0.012 0.000 2.412 93 D HA 0.142 4.786 4.640 0.007 0.000 0.224 93 D C 0.385 176.674 176.300 -0.020 0.000 1.093 93 D CA -0.240 53.752 54.000 -0.014 0.000 0.850 93 D CB 1.160 41.957 40.800 -0.006 0.000 1.046 93 D HN 0.478 nan 8.370 nan 0.000 0.507 94 Q N 1.453 121.241 119.800 -0.021 0.000 2.482 94 Q HA -0.005 4.339 4.340 0.007 0.000 0.209 94 Q C 1.291 177.280 176.000 -0.018 0.000 0.961 94 Q CA 0.616 56.406 55.803 -0.022 0.000 0.945 94 Q CB 0.295 29.019 28.738 -0.022 0.000 1.012 94 Q HN 0.546 nan 8.270 nan 0.000 0.515 95 T N -3.280 111.265 114.554 -0.015 0.000 3.086 95 T HA 0.151 4.505 4.350 0.007 0.000 0.250 95 T C 0.723 175.416 174.700 -0.012 0.000 1.074 95 T CA -0.243 61.849 62.100 -0.013 0.000 0.988 95 T CB -0.353 68.509 68.868 -0.010 0.000 0.988 95 T HN 0.352 nan 8.240 nan 0.000 0.530 96 c N 0.000 118.591 118.600 -0.015 0.000 2.653 96 c HA 0.000 4.574 4.570 0.007 0.000 0.325 96 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 96 c CB 0.000 42.503 42.510 -0.011 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568