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 1ynv_1_X DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDKTc 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 0.000 176.329 176.300 0.048 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.822 40.800 0.037 0.000 0.688 2 V N 1.971 121.916 119.914 0.052 0.000 2.370 2 V HA 0.421 4.532 4.120 -0.015 0.000 0.279 2 V C 0.344 176.511 176.094 0.122 0.000 1.029 2 V CA -0.557 61.805 62.300 0.104 0.000 0.870 2 V CB 1.556 33.460 31.823 0.135 0.000 0.984 2 V HN 0.575 nan 8.190 nan 0.000 0.451 3 S N 5.009 120.794 115.700 0.141 0.000 3.869 3 S HA 0.493 4.954 4.470 -0.015 0.000 0.241 3 S C 0.958 175.627 174.600 0.115 0.000 1.363 3 S CA 0.316 58.582 58.200 0.110 0.000 0.894 3 S CB -0.192 63.065 63.200 0.094 0.000 1.519 3 S HN 1.417 nan 8.310 nan 0.000 0.470 4 G N 2.690 111.552 108.800 0.104 0.000 2.575 4 G HA2 -0.254 3.697 3.960 -0.015 0.000 0.267 4 G HA3 -0.254 3.697 3.960 -0.015 0.000 0.267 4 G C 0.001 174.967 174.900 0.109 0.000 1.264 4 G CA -0.016 45.139 45.100 0.092 0.000 0.935 4 G HN 1.092 nan 8.290 nan 0.000 0.568 5 T N -3.480 111.123 114.554 0.082 0.000 2.907 5 T HA 0.729 5.070 4.350 -0.015 0.000 0.292 5 T C -0.674 174.060 174.700 0.056 0.000 1.043 5 T CA -0.005 62.138 62.100 0.072 0.000 1.003 5 T CB 2.168 71.064 68.868 0.047 0.000 1.084 5 T HN 2.087 nan 8.240 nan 0.000 0.483 6 V N 1.226 121.168 119.914 0.046 0.000 2.686 6 V HA 0.490 4.601 4.120 -0.015 0.000 0.306 6 V C -0.355 175.731 176.094 -0.012 0.000 1.065 6 V CA -0.870 61.439 62.300 0.014 0.000 0.894 6 V CB 1.212 33.040 31.823 0.010 0.000 1.004 6 V HN 1.351 nan 8.190 nan 0.000 0.424 7 c N 6.029 124.614 118.600 -0.025 0.000 2.662 7 c HA 0.157 4.717 4.570 -0.015 0.000 0.420 7 c C 1.771 175.826 174.090 -0.059 0.000 1.314 7 c CA -0.096 56.213 56.329 -0.033 0.000 1.963 7 c CB 0.527 43.020 42.510 -0.029 0.000 2.686 7 c HN 0.994 nan 8.230 nan 0.000 0.609 8 L N 4.202 125.394 121.223 -0.052 0.000 2.081 8 L HA -0.141 4.190 4.340 -0.015 0.000 0.212 8 L C 2.623 179.450 176.870 -0.073 0.000 1.080 8 L CA 2.657 57.458 54.840 -0.066 0.000 0.754 8 L CB -0.784 41.251 42.059 -0.041 0.000 0.893 8 L HN 0.883 nan 8.230 nan 0.000 0.433 9 S N -1.035 114.633 115.700 -0.053 0.000 2.442 9 S HA -0.065 4.396 4.470 -0.015 0.000 0.236 9 S C 1.930 176.496 174.600 -0.057 0.000 1.007 9 S CA 0.715 58.887 58.200 -0.047 0.000 0.965 9 S CB -0.746 62.435 63.200 -0.032 0.000 0.773 9 S HN 0.499 nan 8.310 nan 0.000 0.504 10 A N 0.762 123.539 122.820 -0.072 0.000 2.178 10 A HA 0.475 4.785 4.320 -0.015 0.000 0.211 10 A C 0.968 178.476 177.584 -0.126 0.000 1.157 10 A CA -0.114 51.876 52.037 -0.079 0.000 0.780 10 A CB -0.301 18.660 19.000 -0.065 0.000 0.828 10 A HN 0.538 nan 8.150 nan 0.000 0.476 11 L N 0.137 121.250 121.223 -0.183 0.000 2.456 11 L HA 0.302 4.633 4.340 -0.015 0.000 0.257 11 L C -2.178 174.596 176.870 -0.161 0.000 1.162 11 L CA -2.224 52.439 54.840 -0.295 0.000 0.808 11 L CB 0.134 41.923 42.059 -0.449 0.000 1.136 11 L HN -0.002 nan 8.230 nan 0.000 0.466 12 P HA 0.022 nan 4.420 nan 0.000 0.268 12 P C -2.025 175.261 177.300 -0.023 0.000 1.208 12 P CA -0.934 62.145 63.100 -0.035 0.000 0.777 12 P CB -0.068 31.646 31.700 0.023 0.000 0.875 13 P HA -0.170 nan 4.420 nan 0.000 0.219 13 P C 0.861 178.173 177.300 0.020 0.000 1.146 13 P CA 1.466 64.567 63.100 0.001 0.000 0.808 13 P CB 0.122 31.825 31.700 0.004 0.000 0.779 14 E N 0.291 120.515 120.200 0.041 0.000 2.265 14 E HA -0.102 4.239 4.350 -0.015 0.000 0.196 14 E C 2.219 178.872 176.600 0.089 0.000 0.996 14 E CA 1.344 57.786 56.400 0.070 0.000 0.832 14 E CB -0.968 28.788 29.700 0.093 0.000 0.756 14 E HN 0.249 nan 8.360 nan 0.000 0.491 15 A N 0.135 123.000 122.820 0.076 0.000 1.930 15 A HA -0.167 4.143 4.320 -0.015 0.000 0.217 15 A C 2.306 179.924 177.584 0.056 0.000 1.175 15 A CA 1.796 53.887 52.037 0.090 0.000 0.627 15 A CB -0.798 18.216 19.000 0.023 0.000 0.815 15 A HN 0.235 nan 8.150 nan 0.000 0.443 16 T N 0.416 114.984 114.554 0.022 0.000 2.746 16 T HA -0.129 4.212 4.350 -0.015 0.000 0.267 16 T C 1.504 176.217 174.700 0.022 0.000 1.039 16 T CA 1.534 63.641 62.100 0.012 0.000 1.142 16 T CB -0.426 68.440 68.868 -0.002 0.000 0.866 16 T HN 0.480 nan 8.240 nan 0.000 0.444 17 D N 1.035 121.455 120.400 0.034 0.000 2.104 17 D HA -0.087 4.544 4.640 -0.015 0.000 0.194 17 D C 2.326 178.660 176.300 0.058 0.000 0.994 17 D CA 1.365 55.388 54.000 0.038 0.000 0.830 17 D CB -0.721 40.108 40.800 0.048 0.000 0.959 17 D HN 0.328 nan 8.370 nan 0.000 0.452 18 T N 1.299 115.910 114.554 0.095 0.000 2.684 18 T HA -0.097 4.243 4.350 -0.015 0.000 0.267 18 T C 2.266 177.005 174.700 0.065 0.000 1.036 18 T CA 0.601 62.781 62.100 0.134 0.000 1.148 18 T CB -0.357 68.617 68.868 0.178 0.000 0.863 18 T HN 0.111 nan 8.240 nan 0.000 0.436 19 L N 1.086 122.329 121.223 0.033 0.000 2.083 19 L HA -0.117 4.213 4.340 -0.015 0.000 0.209 19 L C 2.577 179.432 176.870 -0.025 0.000 1.083 19 L CA 0.910 55.743 54.840 -0.012 0.000 0.752 19 L CB -0.557 41.500 42.059 -0.002 0.000 0.899 19 L HN 0.211 nan 8.230 nan 0.000 0.433 20 N N 0.084 118.776 118.700 -0.014 0.000 2.120 20 N HA -0.153 4.577 4.740 -0.015 0.000 0.188 20 N C 1.909 177.387 175.510 -0.052 0.000 1.024 20 N CA 1.304 54.336 53.050 -0.030 0.000 0.852 20 N CB -0.303 38.169 38.487 -0.026 0.000 1.003 20 N HN 0.306 nan 8.380 nan 0.000 0.424 21 L N 0.503 121.700 121.223 -0.044 0.000 2.109 21 L HA -0.019 4.311 4.340 -0.015 0.000 0.207 21 L C 2.164 178.984 176.870 -0.082 0.000 1.086 21 L CA 0.574 55.336 54.840 -0.130 0.000 0.760 21 L CB -0.339 41.652 42.059 -0.114 0.000 0.910 21 L HN 0.071 nan 8.230 nan 0.000 0.437 22 I N 0.286 120.879 120.570 0.040 0.000 2.163 22 I HA -0.331 3.830 4.170 -0.015 0.000 0.243 22 I C 2.751 178.852 176.117 -0.027 0.000 1.085 22 I CA 1.432 62.704 61.300 -0.046 0.000 1.347 22 I CB -0.422 37.357 38.000 -0.367 0.000 1.044 22 I HN 0.219 nan 8.210 nan 0.000 0.408 23 A N 0.143 122.931 122.820 -0.053 0.000 2.015 23 A HA -0.148 4.163 4.320 -0.015 0.000 0.219 23 A C 2.252 179.809 177.584 -0.045 0.000 1.163 23 A CA 1.778 53.789 52.037 -0.044 0.000 0.646 23 A CB -0.529 18.445 19.000 -0.043 0.000 0.806 23 A HN 0.525 nan 8.150 nan 0.000 0.448 24 S N -1.599 114.057 115.700 -0.073 0.000 2.577 24 S HA 0.195 4.656 4.470 -0.015 0.000 0.219 24 S C -0.056 174.478 174.600 -0.110 0.000 0.962 24 S CA 0.439 58.585 58.200 -0.090 0.000 0.921 24 S CB -0.076 63.057 63.200 -0.111 0.000 0.789 24 S HN 0.417 nan 8.310 nan 0.000 0.497 25 D N 1.072 121.430 120.400 -0.070 0.000 2.837 25 D HA -0.062 4.569 4.640 -0.015 0.000 0.230 25 D C 0.672 176.815 176.300 -0.261 0.000 1.152 25 D CA 1.701 55.701 54.000 -0.001 0.000 0.736 25 D CB -1.581 39.240 40.800 0.035 0.000 1.084 25 D HN 1.079 nan 8.370 nan 0.000 0.429 26 G N -1.616 106.701 108.800 -0.806 0.000 2.373 26 G HA2 0.058 4.008 3.960 -0.015 0.000 0.634 26 G HA3 0.058 4.008 3.960 -0.015 0.000 0.634 26 G C -2.952 171.625 174.900 -0.538 0.000 1.267 26 G CA -0.691 43.722 45.100 -1.144 0.000 1.008 26 G HN 0.074 nan 8.290 nan 0.000 0.497 27 P HA 0.562 nan 4.420 nan 0.000 0.276 27 P C -0.581 176.494 177.300 -0.375 0.000 1.235 27 P CA -0.095 62.808 63.100 -0.329 0.000 0.772 27 P CB 0.239 31.850 31.700 -0.149 0.000 0.871 28 F N 4.196 124.174 119.950 0.048 0.000 2.394 28 F HA 0.297 4.813 4.527 -0.018 0.000 0.340 28 F C -0.611 175.190 175.800 0.002 0.000 1.105 28 F CA -1.949 56.094 58.000 0.073 0.000 1.124 28 F CB 0.152 39.244 39.000 0.154 0.000 1.145 28 F HN 0.338 nan 8.300 nan 0.000 0.505 29 P HA -0.105 nan 4.420 nan 0.000 0.221 29 P C -0.674 176.396 177.300 -0.383 0.000 1.150 29 P CA 1.368 64.329 63.100 -0.231 0.000 0.800 29 P CB 0.168 31.602 31.700 -0.443 0.000 0.787 30 Y N -1.360 119.038 120.300 0.163 0.000 2.485 30 Y HA 0.302 4.841 4.550 -0.017 0.000 0.345 30 Y C 1.909 177.871 175.900 0.104 0.000 0.998 30 Y CA -0.681 57.485 58.100 0.110 0.000 1.059 30 Y CB 1.305 39.816 38.460 0.085 0.000 1.234 30 Y HN -0.348 nan 8.280 nan 0.000 0.461 31 S N 0.455 116.298 115.700 0.238 0.000 2.419 31 S HA -0.207 4.254 4.470 -0.015 0.000 0.235 31 S C 1.381 176.052 174.600 0.118 0.000 1.019 31 S CA 1.549 59.841 58.200 0.153 0.000 0.982 31 S CB -0.172 63.099 63.200 0.119 0.000 0.789 31 S HN 0.726 nan 8.310 nan 0.000 0.490 32 Q N 1.042 120.913 119.800 0.119 0.000 2.432 32 Q HA 0.129 4.459 4.340 -0.015 0.000 0.205 32 Q C -0.317 175.665 176.000 -0.030 0.000 0.945 32 Q CA 0.304 56.138 55.803 0.050 0.000 0.924 32 Q CB 0.000 28.768 28.738 0.050 0.000 1.016 32 Q HN 0.343 nan 8.270 nan 0.000 0.503 33 D N 0.142 120.530 120.400 -0.021 0.000 2.450 33 D HA 0.220 4.851 4.640 -0.015 0.000 0.247 33 D C 1.121 177.118 176.300 -0.505 0.000 1.162 33 D CA 1.322 55.169 54.000 -0.255 0.000 0.879 33 D CB 0.883 41.588 40.800 -0.159 0.000 1.163 33 D HN 0.352 nan 8.370 nan 0.000 0.472 34 G N 1.020 109.284 108.800 -0.893 0.000 2.213 34 G HA2 -0.267 3.684 3.960 -0.015 0.000 0.236 34 G HA3 -0.267 3.684 3.960 -0.015 0.000 0.236 34 G C 0.503 175.239 174.900 -0.274 0.000 0.991 34 G CA 0.120 44.790 45.100 -0.717 0.000 0.629 34 G HN 0.743 nan 8.290 nan 0.000 0.517 35 V N -0.000 119.793 119.914 -0.201 0.000 2.872 35 V HA 0.591 4.702 4.120 -0.015 0.000 0.307 35 V C 1.378 177.435 176.094 -0.062 0.000 1.072 35 V CA -0.503 61.766 62.300 -0.052 0.000 1.148 35 V CB 1.312 33.124 31.823 -0.018 0.000 0.954 35 V HN 0.738 nan 8.190 nan 0.000 0.490 36 V N 5.033 124.883 119.914 -0.107 0.000 2.617 36 V HA 0.043 4.153 4.120 -0.015 0.000 0.304 36 V C 0.210 176.172 176.094 -0.220 0.000 1.040 36 V CA 0.277 62.351 62.300 -0.377 0.000 1.149 36 V CB 0.007 31.397 31.823 -0.721 0.000 0.914 36 V HN 0.803 nan 8.190 nan 0.000 0.487 37 F N 4.823 124.572 119.950 -0.334 0.000 2.424 37 F HA 0.284 4.802 4.527 -0.015 0.000 0.356 37 F C 1.247 176.895 175.800 -0.253 0.000 1.110 37 F CA -0.311 57.517 58.000 -0.287 0.000 1.161 37 F CB 1.117 39.942 39.000 -0.293 0.000 1.115 37 F HN 0.621 nan 8.300 nan 0.000 0.507 38 Q N 2.846 122.144 119.800 -0.837 0.000 2.311 38 Q HA -0.105 4.226 4.340 -0.015 0.000 0.203 38 Q C 0.504 176.058 176.000 -0.743 0.000 0.954 38 Q CA 0.701 56.169 55.803 -0.557 0.000 0.885 38 Q CB -0.151 28.414 28.738 -0.287 0.000 0.963 38 Q HN 0.802 nan 8.270 nan 0.000 0.471 39 N N 1.167 118.912 118.700 -1.593 0.000 2.725 39 N HA -0.218 4.513 4.740 -0.015 0.000 0.251 39 N C 0.464 175.693 175.510 -0.467 0.000 1.031 39 N CA 0.878 53.324 53.050 -1.006 0.000 0.720 39 N CB -0.514 37.655 38.487 -0.530 0.000 0.930 39 N HN 0.513 nan 8.380 nan 0.000 0.543 40 R N -0.730 119.516 120.500 -0.423 0.000 2.280 40 R HA 0.004 4.335 4.340 -0.015 0.000 0.207 40 R C 0.699 176.928 176.300 -0.118 0.000 1.043 40 R CA 1.367 57.341 56.100 -0.211 0.000 1.006 40 R CB -0.025 30.176 30.300 -0.165 0.000 0.885 40 R HN 0.476 nan 8.270 nan 0.000 0.467 41 E N 0.647 120.790 120.200 -0.095 0.000 2.481 41 E HA 0.121 4.462 4.350 -0.015 0.000 0.198 41 E C -0.391 176.186 176.600 -0.039 0.000 1.027 41 E CA 0.018 56.397 56.400 -0.034 0.000 0.900 41 E CB 0.728 30.440 29.700 0.019 0.000 0.993 41 E HN 0.249 nan 8.360 nan 0.000 0.482 42 S N -0.139 115.512 115.700 -0.081 0.000 3.521 42 S HA -0.176 4.285 4.470 -0.015 0.000 0.328 42 S C 1.304 175.864 174.600 -0.066 0.000 1.165 42 S CA 0.486 58.637 58.200 -0.082 0.000 0.941 42 S CB -1.849 61.316 63.200 -0.059 0.000 0.951 42 S HN 0.192 nan 8.310 nan 0.000 0.539 43 V N -0.099 119.791 119.914 -0.040 0.000 2.343 43 V HA -0.099 4.012 4.120 -0.015 0.000 0.247 43 V C 1.445 177.449 176.094 -0.150 0.000 1.051 43 V CA 1.747 64.044 62.300 -0.005 0.000 1.036 43 V CB -0.334 31.605 31.823 0.193 0.000 0.654 43 V HN 0.554 nan 8.190 nan 0.000 0.451 44 L N -0.014 120.997 121.223 -0.352 0.000 2.439 44 L HA 0.323 4.654 4.340 -0.015 0.000 0.259 44 L C -2.178 174.554 176.870 -0.230 0.000 1.129 44 L CA -1.886 52.650 54.840 -0.506 0.000 0.803 44 L CB 0.042 41.501 42.059 -1.001 0.000 1.161 44 L HN 0.041 nan 8.230 nan 0.000 0.462 45 P HA -0.014 nan 4.420 nan 0.000 0.267 45 P C -0.726 176.549 177.300 -0.042 0.000 1.200 45 P CA -0.010 63.057 63.100 -0.054 0.000 0.772 45 P CB 0.251 31.939 31.700 -0.021 0.000 0.855 46 T N 4.735 119.246 114.554 -0.071 0.000 2.867 46 T HA 0.147 4.488 4.350 -0.015 0.000 0.297 46 T C 0.070 174.670 174.700 -0.166 0.000 0.989 46 T CA 0.149 62.200 62.100 -0.082 0.000 1.159 46 T CB -0.246 68.581 68.868 -0.069 0.000 0.928 46 T HN 0.313 nan 8.240 nan 0.000 0.538 47 Q N 1.546 121.231 119.800 -0.192 0.000 2.462 47 Q HA 0.385 4.716 4.340 -0.015 0.000 0.285 47 Q C -0.533 175.375 176.000 -0.154 0.000 1.035 47 Q CA -0.742 54.855 55.803 -0.344 0.000 0.799 47 Q CB 2.083 30.223 28.738 -0.997 0.000 1.452 47 Q HN 0.573 nan 8.270 nan 0.000 0.404 48 S N 0.725 116.376 115.700 -0.081 0.000 2.568 48 S HA 0.043 4.504 4.470 -0.015 0.000 0.282 48 S C -0.267 174.359 174.600 0.044 0.000 1.338 48 S CA -0.232 57.975 58.200 0.011 0.000 1.045 48 S CB -0.054 63.169 63.200 0.039 0.000 0.873 48 S HN 0.450 nan 8.310 nan 0.000 0.516 49 Y N 1.850 122.123 120.300 -0.045 0.000 2.802 49 Y HA 0.257 4.799 4.550 -0.013 0.000 0.333 49 Y C 1.341 177.216 175.900 -0.041 0.000 1.244 49 Y CA 1.603 59.672 58.100 -0.051 0.000 1.558 49 Y CB -0.344 38.082 38.460 -0.057 0.000 1.233 49 Y HN 0.891 nan 8.280 nan 0.000 0.547 50 G N 3.813 112.316 108.800 -0.496 0.000 2.253 50 G HA2 -0.370 3.580 3.960 -0.015 0.000 0.209 50 G HA3 -0.370 3.580 3.960 -0.015 0.000 0.209 50 G C 0.714 175.459 174.900 -0.257 0.000 0.997 50 G CA 0.253 45.132 45.100 -0.369 0.000 0.640 50 G HN 0.704 nan 8.290 nan 0.000 0.496 51 Y N 0.973 121.074 120.300 -0.333 0.000 2.181 51 Y HA 0.275 4.818 4.550 -0.011 0.000 0.288 51 Y C 0.963 176.641 175.900 -0.369 0.000 1.146 51 Y CA 1.478 59.356 58.100 -0.371 0.000 1.164 51 Y CB 0.007 38.128 38.460 -0.566 0.000 0.982 51 Y HN 0.290 nan 8.280 nan 0.000 0.515 52 Y N -0.036 120.289 120.300 0.041 0.000 2.342 52 Y HA 0.428 4.968 4.550 -0.017 0.000 0.334 52 Y C -0.600 175.142 175.900 -0.263 0.000 1.067 52 Y CA -0.960 57.173 58.100 0.056 0.000 1.128 52 Y CB 0.953 39.531 38.460 0.197 0.000 1.200 52 Y HN -0.043 nan 8.280 nan 0.000 0.464 53 H N -0.075 119.134 119.070 0.231 0.000 2.690 53 H HA 0.463 5.011 4.556 -0.014 0.000 0.368 53 H C -0.985 174.318 175.328 -0.042 0.000 1.150 53 H CA -1.255 54.813 56.048 0.033 0.000 1.174 53 H CB 1.703 31.472 29.762 0.011 0.000 1.684 53 H HN 0.624 nan 8.280 nan 0.000 0.538 54 E N 1.415 121.495 120.200 -0.201 0.000 2.207 54 E HA 0.559 4.900 4.350 -0.015 0.000 0.270 54 E C -1.493 174.754 176.600 -0.590 0.000 0.927 54 E CA -0.879 55.402 56.400 -0.197 0.000 0.799 54 E CB 1.795 31.476 29.700 -0.031 0.000 1.172 54 E HN 0.459 nan 8.360 nan 0.000 0.404 55 Y N 0.286 120.606 120.300 0.032 0.000 2.470 55 Y HA 0.302 4.849 4.550 -0.006 0.000 0.341 55 Y C -0.346 175.592 175.900 0.063 0.000 1.021 55 Y CA -1.218 56.883 58.100 0.002 0.000 1.025 55 Y CB 2.441 40.898 38.460 -0.004 0.000 1.266 55 Y HN 0.472 nan 8.280 nan 0.000 0.448 56 T N 2.772 117.461 114.554 0.224 0.000 2.888 56 T HA 0.288 4.629 4.350 -0.015 0.000 0.301 56 T C -0.141 174.701 174.700 0.237 0.000 1.001 56 T CA -0.337 61.869 62.100 0.177 0.000 1.147 56 T CB 0.382 69.354 68.868 0.173 0.000 0.931 56 T HN 0.328 nan 8.240 nan 0.000 0.541 57 V N 5.357 125.374 119.914 0.171 0.000 2.333 57 V HA 0.264 4.375 4.120 -0.015 0.000 0.274 57 V C 0.627 176.822 176.094 0.168 0.000 1.028 57 V CA -0.745 61.670 62.300 0.193 0.000 0.851 57 V CB 0.496 32.458 31.823 0.231 0.000 1.000 57 V HN 0.792 nan 8.190 nan 0.000 0.456 58 I N 4.253 124.945 120.570 0.203 0.000 2.752 58 I HA 0.004 4.165 4.170 -0.015 0.000 0.289 58 I C 0.831 177.024 176.117 0.127 0.000 1.197 58 I CA 0.851 62.271 61.300 0.200 0.000 1.432 58 I CB 0.504 38.624 38.000 0.202 0.000 1.359 58 I HN 0.539 nan 8.210 nan 0.000 0.571 59 T N 8.233 122.845 114.554 0.096 0.000 2.744 59 T HA 0.272 4.613 4.350 -0.015 0.000 0.291 59 T C -2.138 172.599 174.700 0.062 0.000 0.957 59 T CA -1.122 61.017 62.100 0.065 0.000 1.002 59 T CB 0.752 69.638 68.868 0.031 0.000 0.919 59 T HN 0.405 nan 8.240 nan 0.000 0.468 60 P HA 0.200 nan 4.420 nan 0.000 0.268 60 P C 1.009 178.330 177.300 0.034 0.000 1.205 60 P CA 0.314 63.441 63.100 0.044 0.000 0.771 60 P CB 0.514 32.235 31.700 0.035 0.000 0.858 61 G N 1.254 110.074 108.800 0.033 0.000 2.205 61 G HA2 -0.205 3.745 3.960 -0.015 0.000 0.261 61 G HA3 -0.205 3.745 3.960 -0.015 0.000 0.261 61 G C 0.441 175.355 174.900 0.023 0.000 0.980 61 G CA 0.212 45.327 45.100 0.024 0.000 0.632 61 G HN 0.914 nan 8.290 nan 0.000 0.533 62 A N -0.482 122.356 122.820 0.029 0.000 2.351 62 A HA 0.771 5.082 4.320 -0.015 0.000 0.257 62 A C 1.227 178.828 177.584 0.029 0.000 1.087 62 A CA 0.870 52.919 52.037 0.020 0.000 0.798 62 A CB 0.377 19.386 19.000 0.015 0.000 1.033 62 A HN 0.415 nan 8.150 nan 0.000 0.488 63 R N -0.537 119.972 120.500 0.015 0.000 2.128 63 R HA 0.071 4.401 4.340 -0.015 0.000 0.211 63 R C 1.155 177.471 176.300 0.027 0.000 1.067 63 R CA 1.338 57.452 56.100 0.022 0.000 1.010 63 R CB -0.083 30.223 30.300 0.008 0.000 0.922 63 R HN 0.909 nan 8.270 nan 0.000 0.457 64 T N -2.143 112.406 114.554 -0.008 0.000 2.893 64 T HA 0.242 4.583 4.350 -0.015 0.000 0.281 64 T C 0.953 175.598 174.700 -0.093 0.000 1.027 64 T CA -0.755 61.318 62.100 -0.045 0.000 0.953 64 T CB 1.101 69.917 68.868 -0.088 0.000 1.434 64 T HN -0.054 nan 8.240 nan 0.000 0.597 65 R N 0.115 120.468 120.500 -0.245 0.000 2.316 65 R HA 0.288 4.619 4.340 -0.015 0.000 0.202 65 R C 1.589 177.751 176.300 -0.231 0.000 1.029 65 R CA 0.575 56.417 56.100 -0.430 0.000 1.018 65 R CB -1.086 28.842 30.300 -0.620 0.000 0.888 65 R HN 0.972 nan 8.270 nan 0.000 0.471 66 G N 0.258 108.957 108.800 -0.170 0.000 2.641 66 G HA2 -0.378 3.573 3.960 -0.015 0.000 0.254 66 G HA3 -0.378 3.573 3.960 -0.015 0.000 0.254 66 G C 0.502 175.296 174.900 -0.178 0.000 1.315 66 G CA 0.343 45.361 45.100 -0.137 0.000 0.907 66 G HN 0.330 nan 8.290 nan 0.000 0.572 67 T N -2.421 112.046 114.554 -0.146 0.000 3.040 67 T HA 0.435 4.775 4.350 -0.015 0.000 0.266 67 T C 0.844 175.426 174.700 -0.197 0.000 1.005 67 T CA 0.437 62.439 62.100 -0.164 0.000 0.906 67 T CB 0.196 68.970 68.868 -0.155 0.000 1.082 67 T HN 0.692 nan 8.240 nan 0.000 0.531 68 R N 1.723 122.127 120.500 -0.160 0.000 2.297 68 R HA 0.672 5.002 4.340 -0.015 0.000 0.308 68 R C -0.265 175.927 176.300 -0.180 0.000 1.029 68 R CA -0.650 55.319 56.100 -0.218 0.000 0.929 68 R CB 0.793 31.074 30.300 -0.033 0.000 1.046 68 R HN 0.122 nan 8.270 nan 0.000 0.461 69 R N 2.654 122.979 120.500 -0.292 0.000 2.740 69 R HA 0.467 4.798 4.340 -0.015 0.000 0.273 69 R C -0.686 175.600 176.300 -0.024 0.000 0.998 69 R CA -0.883 55.158 56.100 -0.097 0.000 0.900 69 R CB 1.823 32.069 30.300 -0.090 0.000 1.223 69 R HN 0.508 nan 8.270 nan 0.000 0.466 70 I N 2.752 123.421 120.570 0.165 0.000 2.377 70 I HA 0.365 4.526 4.170 -0.015 0.000 0.293 70 I C -0.123 176.165 176.117 0.286 0.000 0.987 70 I CA -0.832 60.616 61.300 0.247 0.000 1.185 70 I CB 1.457 39.612 38.000 0.258 0.000 1.341 70 I HN 0.216 nan 8.210 nan 0.000 0.455 71 I N 5.131 125.861 120.570 0.266 0.000 2.362 71 I HA 0.254 4.415 4.170 -0.015 0.000 0.289 71 I C 0.446 176.780 176.117 0.362 0.000 0.994 71 I CA -0.419 61.019 61.300 0.231 0.000 1.158 71 I CB 1.532 39.500 38.000 -0.052 0.000 1.315 71 I HN 0.538 nan 8.210 nan 0.000 0.451 72 T N 2.272 117.071 114.554 0.409 0.000 2.907 72 T HA 0.778 5.119 4.350 -0.015 0.000 0.284 72 T C 0.395 175.333 174.700 0.397 0.000 1.004 72 T CA -0.478 61.823 62.100 0.335 0.000 1.063 72 T CB 2.343 71.382 68.868 0.284 0.000 0.992 72 T HN 0.719 nan 8.240 nan 0.000 0.483 73 G N 0.670 109.629 108.800 0.266 0.000 3.414 73 G HA2 0.413 4.364 3.960 -0.015 0.000 0.189 73 G HA3 0.413 4.364 3.960 -0.015 0.000 0.189 73 G C -0.553 174.210 174.900 -0.228 0.000 1.329 73 G CA -0.727 44.458 45.100 0.142 0.000 0.851 73 G HN 0.937 nan 8.290 nan 0.000 0.671 74 E N 0.671 120.710 120.200 -0.269 0.000 2.324 74 E HA 0.412 4.753 4.350 -0.015 0.000 0.271 74 E C 0.920 177.451 176.600 -0.114 0.000 1.028 74 E CA 0.392 56.633 56.400 -0.266 0.000 0.890 74 E CB 0.441 30.063 29.700 -0.130 0.000 1.004 74 E HN 0.978 nan 8.360 nan 0.000 0.431 75 A N 3.458 126.213 122.820 -0.109 0.000 5.483 75 A HA -0.323 3.987 4.320 -0.015 0.000 0.309 75 A C 1.028 178.584 177.584 -0.045 0.000 1.898 75 A CA 1.855 53.855 52.037 -0.062 0.000 0.716 75 A CB -2.026 16.946 19.000 -0.046 0.000 1.309 75 A HN 1.066 nan 8.150 nan 0.000 0.380 76 T N -2.129 112.404 114.554 -0.036 0.000 3.228 76 T HA 0.474 4.814 4.350 -0.015 0.000 0.278 76 T C 0.755 175.435 174.700 -0.035 0.000 1.014 76 T CA 0.875 62.956 62.100 -0.032 0.000 0.904 76 T CB 0.036 68.886 68.868 -0.030 0.000 1.110 76 T HN 1.123 nan 8.240 nan 0.000 0.541 77 Q N 0.449 120.227 119.800 -0.036 0.000 2.247 77 Q HA 0.328 4.659 4.340 -0.015 0.000 0.211 77 Q C 0.715 176.676 176.000 -0.065 0.000 0.861 77 Q CA -0.221 55.559 55.803 -0.039 0.000 0.949 77 Q CB 0.401 29.126 28.738 -0.022 0.000 1.115 77 Q HN 0.551 nan 8.270 nan 0.000 0.507 78 E N 1.573 121.724 120.200 -0.082 0.000 3.935 78 E HA 0.141 4.482 4.350 -0.015 0.000 0.226 78 E C -1.340 175.108 176.600 -0.254 0.000 1.220 78 E CA -0.255 56.042 56.400 -0.172 0.000 1.226 78 E CB 0.495 30.189 29.700 -0.009 0.000 1.237 78 E HN 0.187 nan 8.360 nan 0.000 0.417 79 D N 1.457 121.707 120.400 -0.250 0.000 2.233 79 D HA 0.206 4.837 4.640 -0.015 0.000 0.240 79 D C -0.681 175.484 176.300 -0.224 0.000 1.074 79 D CA -0.025 53.897 54.000 -0.130 0.000 0.838 79 D CB 0.844 41.632 40.800 -0.020 0.000 1.124 79 D HN 0.256 nan 8.370 nan 0.000 0.475 80 Y N 0.862 121.257 120.300 0.158 0.000 2.387 80 Y HA 0.314 4.858 4.550 -0.009 0.000 0.336 80 Y C -0.228 175.834 175.900 0.271 0.000 1.067 80 Y CA -1.094 57.125 58.100 0.199 0.000 1.114 80 Y CB 1.313 39.861 38.460 0.147 0.000 1.208 80 Y HN 0.296 nan 8.280 nan 0.000 0.458 81 Y N 1.375 121.857 120.300 0.303 0.000 2.360 81 Y HA 0.529 5.069 4.550 -0.016 0.000 0.337 81 Y C -0.339 175.639 175.900 0.131 0.000 1.039 81 Y CA -0.680 57.529 58.100 0.182 0.000 1.109 81 Y CB 1.675 40.195 38.460 0.101 0.000 1.201 81 Y HN 0.613 nan 8.280 nan 0.000 0.458 82 T N 3.726 117.907 114.554 -0.621 0.000 2.824 82 T HA 0.449 4.789 4.350 -0.015 0.000 0.282 82 T C 0.639 174.717 174.700 -1.036 0.000 0.993 82 T CA -0.081 61.561 62.100 -0.763 0.000 0.967 82 T CB 0.787 69.115 68.868 -0.900 0.000 0.960 82 T HN 0.915 nan 8.240 nan 0.000 0.441 83 G N 2.279 110.700 108.800 -0.632 0.000 2.986 83 G HA2 0.146 4.097 3.960 -0.015 0.000 0.213 83 G HA3 0.146 4.097 3.960 -0.015 0.000 0.213 83 G C 0.382 175.128 174.900 -0.256 0.000 1.156 83 G CA 0.118 45.005 45.100 -0.354 0.000 0.763 83 G HN 0.794 nan 8.290 nan 0.000 0.547 84 D N -2.276 117.934 120.400 -0.317 0.000 2.740 84 D HA 0.058 4.688 4.640 -0.015 0.000 0.301 84 D C 0.490 176.634 176.300 -0.260 0.000 1.408 84 D CA -1.086 52.775 54.000 -0.230 0.000 0.808 84 D CB -1.306 39.392 40.800 -0.170 0.000 1.128 84 D HN 0.231 nan 8.370 nan 0.000 0.465 85 H N 1.064 119.806 119.070 -0.547 0.000 2.604 85 H HA -0.298 4.249 4.556 -0.015 0.000 0.321 85 H C -0.580 174.317 175.328 -0.719 0.000 1.132 85 H CA 1.368 56.926 56.048 -0.818 0.000 1.129 85 H CB -1.103 28.325 29.762 -0.557 0.000 1.526 85 H HN 0.399 nan 8.280 nan 0.000 0.415 86 Y N -4.514 115.466 120.300 -0.534 0.000 4.911 86 Y HA -0.321 4.219 4.550 -0.017 0.000 0.278 86 Y C 1.714 177.406 175.900 -0.347 0.000 0.869 86 Y CA 1.000 58.766 58.100 -0.558 0.000 1.736 86 Y CB -2.144 36.272 38.460 -0.075 0.000 1.151 86 Y HN 0.413 nan 8.280 nan 0.000 0.489 87 A N 0.167 122.869 122.820 -0.198 0.000 1.897 87 A HA 0.214 4.525 4.320 -0.015 0.000 0.215 87 A C 1.412 178.921 177.584 -0.125 0.000 1.181 87 A CA 2.053 54.033 52.037 -0.095 0.000 0.620 87 A CB -0.276 18.677 19.000 -0.079 0.000 0.821 87 A HN 0.795 nan 8.150 nan 0.000 0.443 88 T N -4.210 110.164 114.554 -0.301 0.000 2.903 88 T HA 0.695 5.035 4.350 -0.015 0.000 0.299 88 T C -0.913 173.502 174.700 -0.475 0.000 1.093 88 T CA -0.716 61.260 62.100 -0.207 0.000 1.002 88 T CB 1.520 70.338 68.868 -0.085 0.000 1.127 88 T HN 0.097 nan 8.240 nan 0.000 0.488 89 F N 0.096 120.034 119.950 -0.020 0.000 2.599 89 F HA 0.736 5.253 4.527 -0.017 0.000 0.311 89 F C 0.122 175.985 175.800 0.106 0.000 1.076 89 F CA -0.774 57.232 58.000 0.009 0.000 0.937 89 F CB 2.873 41.807 39.000 -0.110 0.000 1.282 89 F HN 0.702 nan 8.300 nan 0.000 0.460 90 S N 1.863 117.803 115.700 0.400 0.000 2.536 90 S HA 0.561 5.022 4.470 -0.015 0.000 0.287 90 S C -1.408 173.425 174.600 0.389 0.000 1.101 90 S CA -0.613 57.787 58.200 0.334 0.000 0.950 90 S CB 2.088 65.428 63.200 0.233 0.000 1.056 90 S HN 0.549 nan 8.310 nan 0.000 0.481 91 L N 3.511 124.910 121.223 0.293 0.000 2.410 91 L HA 0.441 4.772 4.340 -0.015 0.000 0.273 91 L C -0.819 176.082 176.870 0.051 0.000 1.144 91 L CA 0.239 55.138 54.840 0.099 0.000 0.863 91 L CB -0.132 41.953 42.059 0.042 0.000 1.140 91 L HN 0.575 nan 8.230 nan 0.000 0.463 92 I N 4.612 125.183 120.570 0.002 0.000 2.441 92 I HA 0.149 4.310 4.170 -0.015 0.000 0.287 92 I C -0.114 175.991 176.117 -0.020 0.000 1.049 92 I CA -0.225 61.080 61.300 0.009 0.000 1.381 92 I CB 0.821 38.834 38.000 0.022 0.000 1.409 92 I HN 0.566 nan 8.210 nan 0.000 0.523 93 D N 6.630 127.023 120.400 -0.013 0.000 2.396 93 D HA 0.136 4.767 4.640 -0.015 0.000 0.225 93 D C 0.567 176.856 176.300 -0.020 0.000 1.121 93 D CA -0.313 53.677 54.000 -0.016 0.000 0.853 93 D CB 1.010 41.805 40.800 -0.009 0.000 1.043 93 D HN 0.397 nan 8.370 nan 0.000 0.500 94 K N 1.198 121.586 120.400 -0.021 0.000 2.525 94 K HA -0.030 4.280 4.320 -0.015 0.000 0.192 94 K C 1.532 178.121 176.600 -0.019 0.000 1.029 94 K CA 0.698 56.973 56.287 -0.021 0.000 1.029 94 K CB 0.239 32.727 32.500 -0.021 0.000 0.814 94 K HN 0.432 nan 8.250 nan 0.000 0.503 95 T N -2.225 112.319 114.554 -0.017 0.000 3.107 95 T HA 0.052 4.393 4.350 -0.015 0.000 0.249 95 T C 1.000 175.692 174.700 -0.014 0.000 1.096 95 T CA -0.290 61.802 62.100 -0.014 0.000 1.012 95 T CB -0.701 68.160 68.868 -0.011 0.000 0.977 95 T HN 0.277 nan 8.240 nan 0.000 0.527 96 c N 0.000 118.591 118.600 -0.016 0.000 2.653 96 c HA 0.000 4.561 4.570 -0.015 0.000 0.325 96 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 96 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568