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 3hty_1_P DATA FIRST_RESID 23 DATA SEQUENCE ASIVGSWVEP VPGLEGQVQG IKXEEGGVAS SVNXATLVYE SWKQEGTKLI DATA SEQUENCE LTGKSIGNGQ TIEFVDTXDI KRLTADSLVL DNQGXEIRYA KQK 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.627 177.584 0.072 0.000 1.274 23 A CA 0.000 52.073 52.037 0.060 0.000 0.836 23 A CB 0.000 19.027 19.000 0.045 0.000 0.831 24 S N -0.199 115.553 115.700 0.087 0.000 2.508 24 S HA 0.604 5.074 4.470 0.000 0.000 0.284 24 S C 0.831 175.514 174.600 0.139 0.000 1.192 24 S CA -0.224 58.033 58.200 0.096 0.000 1.070 24 S CB 0.905 64.153 63.200 0.081 0.000 1.004 24 S HN 0.523 nan 8.310 nan 0.000 0.493 25 I N 4.793 125.418 120.570 0.092 0.000 3.111 25 I HA 0.132 4.302 4.170 0.000 0.000 0.272 25 I C -0.127 176.010 176.117 0.033 0.000 1.268 25 I CA 0.254 61.603 61.300 0.083 0.000 1.467 25 I CB 0.258 38.163 38.000 -0.158 0.000 1.087 25 I HN 0.394 nan 8.210 nan 0.000 0.467 26 V N 2.567 122.456 119.914 -0.042 0.000 2.485 26 V HA 0.469 4.590 4.120 0.000 0.000 0.287 26 V C 0.624 176.644 176.094 -0.123 0.000 1.022 26 V CA 0.727 62.969 62.300 -0.096 0.000 1.067 26 V CB -0.232 31.620 31.823 0.049 0.000 0.967 26 V HN 0.556 nan 8.190 nan 0.000 0.479 27 G N 3.935 112.591 108.800 -0.241 0.000 2.341 27 G HA2 0.258 4.218 3.960 0.000 0.000 0.293 27 G HA3 0.258 4.218 3.960 0.000 0.000 0.293 27 G C -1.027 173.528 174.900 -0.575 0.000 1.298 27 G CA -0.662 44.180 45.100 -0.429 0.000 0.868 27 G HN 0.536 nan 8.290 nan 0.000 0.540 28 S N -0.125 115.199 115.700 -0.626 0.000 2.429 28 S HA 0.582 5.052 4.470 0.000 0.000 0.302 28 S C -1.183 173.016 174.600 -0.669 0.000 1.115 28 S CA -0.201 57.706 58.200 -0.489 0.000 1.095 28 S CB 0.553 63.590 63.200 -0.272 0.000 0.987 28 S HN 0.421 nan 8.310 nan 0.000 0.474 29 W N 3.232 124.392 121.300 -0.234 0.000 2.376 29 W HA 0.598 5.258 4.660 0.000 0.000 0.312 29 W C -0.116 176.327 176.519 -0.128 0.000 1.060 29 W CA -0.754 56.446 57.345 -0.241 0.000 1.221 29 W CB 1.151 30.304 29.460 -0.512 0.000 1.281 29 W HN 0.506 nan 8.180 nan 0.000 0.456 30 V N 0.196 120.296 119.914 0.310 0.000 3.160 30 V HA 0.801 4.921 4.120 0.000 0.000 0.310 30 V C -0.684 175.603 176.094 0.323 0.000 1.181 30 V CA -1.358 61.120 62.300 0.298 0.000 1.047 30 V CB 1.940 33.832 31.823 0.116 0.000 1.068 30 V HN 0.642 nan 8.190 nan 0.000 0.441 31 E N 0.671 120.992 120.200 0.202 0.000 2.429 31 E HA 0.697 5.047 4.350 0.000 0.000 0.276 31 E C -3.235 173.398 176.600 0.055 0.000 0.953 31 E CA -2.414 54.033 56.400 0.078 0.000 0.787 31 E CB 2.142 31.827 29.700 -0.024 0.000 1.307 31 E HN 0.465 nan 8.360 nan 0.000 0.458 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.565 176.748 177.300 0.022 0.000 1.215 32 P CA -0.392 62.721 63.100 0.022 0.000 0.780 32 P CB 0.549 32.254 31.700 0.009 0.000 0.898 33 V N 5.353 125.281 119.914 0.024 0.000 2.427 33 V HA 0.146 4.267 4.120 0.000 0.000 0.268 33 V C -1.907 174.196 176.094 0.015 0.000 1.046 33 V CA -1.500 60.814 62.300 0.024 0.000 0.970 33 V CB 0.267 32.105 31.823 0.026 0.000 1.001 33 V HN 0.558 nan 8.190 nan 0.000 0.476 34 P HA 0.125 nan 4.420 nan 0.000 0.262 34 P C 1.055 178.358 177.300 0.006 0.000 1.182 34 P CA 1.386 64.489 63.100 0.005 0.000 0.761 34 P CB 0.439 32.141 31.700 0.003 0.000 0.795 35 G N 2.499 111.301 108.800 0.004 0.000 2.184 35 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 35 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 35 G C -0.082 174.821 174.900 0.006 0.000 0.975 35 G CA -0.124 44.979 45.100 0.004 0.000 0.642 35 G HN 0.505 nan 8.290 nan 0.000 0.536 36 L N 0.884 122.112 121.223 0.008 0.000 2.384 36 L HA 0.453 4.793 4.340 0.000 0.000 0.261 36 L C 0.238 177.113 176.870 0.008 0.000 1.024 36 L CA -0.977 53.868 54.840 0.009 0.000 0.899 36 L CB 1.520 43.586 42.059 0.011 0.000 1.243 36 L HN 0.151 nan 8.230 nan 0.000 0.449 37 E N 1.905 122.108 120.200 0.006 0.000 2.529 37 E HA 0.209 4.559 4.350 0.000 0.000 0.259 37 E C 1.267 177.871 176.600 0.006 0.000 0.966 37 E CA 1.592 57.995 56.400 0.005 0.000 0.937 37 E CB 0.584 30.287 29.700 0.004 0.000 0.923 37 E HN 0.692 nan 8.360 nan 0.000 0.468 38 G N 3.529 112.333 108.800 0.007 0.000 2.267 38 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 38 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 38 G C -0.051 174.854 174.900 0.009 0.000 0.998 38 G CA 0.405 45.509 45.100 0.007 0.000 0.620 38 G HN 0.524 nan 8.290 nan 0.000 0.529 39 Q N 0.330 120.137 119.800 0.012 0.000 2.260 39 Q HA 0.655 4.995 4.340 0.000 0.000 0.242 39 Q C 0.542 176.555 176.000 0.021 0.000 0.932 39 Q CA 0.003 55.815 55.803 0.015 0.000 0.891 39 Q CB 2.068 30.816 28.738 0.017 0.000 1.222 39 Q HN 1.148 nan 8.270 nan 0.000 0.453 40 V N -1.342 118.588 119.914 0.026 0.000 3.001 40 V HA 0.800 4.920 4.120 0.000 0.000 0.314 40 V C -0.851 175.273 176.094 0.049 0.000 1.099 40 V CA -0.969 61.354 62.300 0.038 0.000 0.989 40 V CB 2.098 33.943 31.823 0.036 0.000 1.040 40 V HN 0.876 nan 8.190 nan 0.000 0.434 41 Q N 1.729 121.573 119.800 0.073 0.000 2.456 41 Q HA 0.947 5.287 4.340 0.000 0.000 0.284 41 Q C -0.323 175.758 176.000 0.135 0.000 1.061 41 Q CA -0.354 55.503 55.803 0.090 0.000 0.799 41 Q CB 2.497 31.288 28.738 0.089 0.000 1.445 41 Q HN 1.782 nan 8.270 nan 0.000 0.411 42 G N 0.619 109.493 108.800 0.123 0.000 2.455 42 G HA2 0.339 4.299 3.960 0.000 0.000 0.223 42 G HA3 0.339 4.299 3.960 0.000 0.000 0.223 42 G C -1.755 173.124 174.900 -0.036 0.000 1.226 42 G CA -0.657 44.510 45.100 0.112 0.000 0.948 42 G HN 0.627 nan 8.290 nan 0.000 0.478 43 I N 0.843 121.311 120.570 -0.170 0.000 2.569 43 I HA 0.474 4.644 4.170 0.000 0.000 0.290 43 I C -0.090 175.925 176.117 -0.170 0.000 1.088 43 I CA -0.702 60.451 61.300 -0.245 0.000 1.047 43 I CB 2.455 40.147 38.000 -0.513 0.000 1.237 43 I HN 0.655 nan 8.210 nan 0.000 0.421 47 E N 0.249 120.606 120.200 0.262 0.000 2.481 47 E HA 0.096 4.446 4.350 0.000 0.000 0.263 47 E C 0.986 177.661 176.600 0.125 0.000 0.992 47 E CA 1.968 58.492 56.400 0.206 0.000 0.938 47 E CB 0.765 30.534 29.700 0.115 0.000 0.933 47 E HN 0.846 nan 8.360 nan 0.000 0.453 48 G N 2.129 110.948 108.800 0.032 0.000 2.234 48 G HA2 -0.280 3.680 3.960 0.000 0.000 0.235 48 G HA3 -0.280 3.680 3.960 0.000 0.000 0.235 48 G C 0.880 175.688 174.900 -0.153 0.000 0.997 48 G CA 0.263 45.334 45.100 -0.047 0.000 0.623 48 G HN 1.268 nan 8.290 nan 0.000 0.514 49 G N -1.889 106.768 108.800 -0.238 0.000 2.184 49 G HA2 0.037 3.997 3.960 0.000 0.000 0.206 49 G HA3 0.037 3.997 3.960 0.000 0.000 0.206 49 G C 0.447 175.232 174.900 -0.192 0.000 0.995 49 G CA 0.493 45.244 45.100 -0.583 0.000 0.651 49 G HN 1.606 nan 8.290 nan 0.000 0.511 50 V N 1.461 121.423 119.914 0.080 0.000 2.637 50 V HA 0.601 4.721 4.120 0.000 0.000 0.296 50 V C 0.818 177.122 176.094 0.350 0.000 1.046 50 V CA 0.597 62.995 62.300 0.163 0.000 1.066 50 V CB 1.255 33.143 31.823 0.109 0.000 0.968 50 V HN 1.231 nan 8.190 nan 0.000 0.483 51 A N 4.434 127.435 122.820 0.302 0.000 2.374 51 A HA 0.945 5.265 4.320 0.000 0.000 0.317 51 A C -0.213 177.485 177.584 0.190 0.000 1.094 51 A CA -0.319 51.881 52.037 0.272 0.000 0.765 51 A CB 1.912 21.104 19.000 0.321 0.000 1.268 51 A HN 1.070 nan 8.150 nan 0.000 0.438 52 S N 0.287 116.071 115.700 0.140 0.000 2.556 52 S HA 0.722 5.192 4.470 0.000 0.000 0.271 52 S C -0.402 174.284 174.600 0.142 0.000 1.135 52 S CA -0.589 57.699 58.200 0.146 0.000 0.858 52 S CB 1.260 64.516 63.200 0.093 0.000 1.114 52 S HN 0.785 nan 8.310 nan 0.000 0.468 53 S N 0.815 116.636 115.700 0.201 0.000 2.576 53 S HA 0.455 4.925 4.470 0.000 0.000 0.276 53 S C -0.303 174.357 174.600 0.099 0.000 1.339 53 S CA -0.604 57.716 58.200 0.199 0.000 1.039 53 S CB 0.680 64.030 63.200 0.250 0.000 0.902 53 S HN 0.656 nan 8.310 nan 0.000 0.516 54 V N 5.289 125.247 119.914 0.073 0.000 2.313 54 V HA 0.360 4.480 4.120 0.000 0.000 0.278 54 V C 0.098 176.229 176.094 0.063 0.000 1.017 54 V CA -0.717 61.611 62.300 0.046 0.000 0.823 54 V CB -0.218 31.615 31.823 0.016 0.000 1.010 54 V HN 0.994 nan 8.190 nan 0.000 0.443 58 T N 1.035 115.621 114.554 0.054 0.000 2.821 58 T HA 0.194 4.544 4.350 0.000 0.000 0.267 58 T C 0.581 175.313 174.700 0.054 0.000 1.046 58 T CA 1.018 63.145 62.100 0.045 0.000 1.139 58 T CB -0.280 68.609 68.868 0.034 0.000 0.871 58 T HN 0.294 nan 8.240 nan 0.000 0.454 59 L N 2.040 123.309 121.223 0.077 0.000 2.272 59 L HA 0.477 4.817 4.340 0.000 0.000 0.289 59 L C -0.938 175.984 176.870 0.087 0.000 1.032 59 L CA -0.727 54.162 54.840 0.081 0.000 0.810 59 L CB 1.786 43.922 42.059 0.129 0.000 1.205 59 L HN -0.099 nan 8.230 nan 0.000 0.422 60 V N 3.790 123.711 119.914 0.013 0.000 2.284 60 V HA 0.277 4.397 4.120 0.000 0.000 0.274 60 V C -0.416 175.615 176.094 -0.104 0.000 1.023 60 V CA -0.669 61.639 62.300 0.014 0.000 0.808 60 V CB 0.546 32.374 31.823 0.008 0.000 1.035 60 V HN 0.420 nan 8.190 nan 0.000 0.445 61 Y N 2.425 122.780 120.300 0.092 0.000 2.397 61 Y HA 0.214 4.764 4.550 0.000 0.000 0.335 61 Y C 1.401 177.311 175.900 0.017 0.000 1.213 61 Y CA 0.271 58.406 58.100 0.058 0.000 1.391 61 Y CB 1.212 39.734 38.460 0.104 0.000 1.293 61 Y HN 0.630 nan 8.280 nan 0.000 0.557 62 E N 0.311 120.583 120.200 0.120 0.000 2.475 62 E HA 0.127 4.477 4.350 0.000 0.000 0.205 62 E C -0.390 176.271 176.600 0.103 0.000 0.822 62 E CA 0.402 56.840 56.400 0.063 0.000 1.240 62 E CB 0.767 30.444 29.700 -0.039 0.000 1.222 62 E HN 0.549 nan 8.360 nan 0.000 0.581 63 S N -0.008 115.771 115.700 0.131 0.000 2.588 63 S HA 0.573 5.043 4.470 0.000 0.000 0.269 63 S C -1.740 173.004 174.600 0.241 0.000 1.157 63 S CA -1.142 57.141 58.200 0.137 0.000 0.824 63 S CB 1.527 64.733 63.200 0.010 0.000 1.126 63 S HN 0.336 nan 8.310 nan 0.000 0.464 64 W N 0.168 121.490 121.300 0.036 0.000 3.107 64 W HA 0.808 5.468 4.660 0.000 0.000 0.331 64 W C -1.962 174.571 176.519 0.023 0.000 1.204 64 W CA -0.872 56.494 57.345 0.035 0.000 1.184 64 W CB 1.164 30.641 29.460 0.028 0.000 1.421 64 W HN 0.838 nan 8.180 nan 0.000 0.544 65 K N 1.716 122.171 120.400 0.091 0.000 2.523 65 K HA 0.245 4.565 4.320 0.000 0.000 0.257 65 K C -1.441 175.262 176.600 0.172 0.000 0.932 65 K CA -0.727 55.501 56.287 -0.098 0.000 0.812 65 K CB 3.427 35.875 32.500 -0.086 0.000 1.326 65 K HN 0.564 nan 8.250 nan 0.000 0.433 66 Q N 2.445 122.335 119.800 0.150 0.000 2.327 66 Q HA 0.234 4.574 4.340 0.000 0.000 0.270 66 Q C -1.406 174.646 176.000 0.088 0.000 1.022 66 Q CA -0.422 55.497 55.803 0.194 0.000 0.773 66 Q CB 1.516 30.443 28.738 0.315 0.000 1.251 66 Q HN 0.493 nan 8.270 nan 0.000 0.457 67 E N 3.065 123.303 120.200 0.064 0.000 2.186 67 E HA 0.393 4.743 4.350 0.000 0.000 0.255 67 E C 0.238 176.860 176.600 0.037 0.000 0.881 67 E CA -0.061 56.361 56.400 0.037 0.000 0.752 67 E CB 1.536 31.250 29.700 0.023 0.000 1.176 67 E HN 0.984 nan 8.360 nan 0.000 0.421 68 G N 3.097 111.917 108.800 0.034 0.000 2.602 68 G HA2 -0.433 3.527 3.960 0.000 0.000 0.310 68 G HA3 -0.433 3.527 3.960 0.000 0.000 0.310 68 G C 0.952 175.872 174.900 0.033 0.000 1.183 68 G CA 0.859 45.976 45.100 0.029 0.000 0.979 68 G HN 0.634 nan 8.290 nan 0.000 0.545 69 T N -1.028 113.540 114.554 0.024 0.000 3.105 69 T HA 0.478 4.828 4.350 0.000 0.000 0.253 69 T C 0.610 175.322 174.700 0.020 0.000 1.047 69 T CA 0.634 62.745 62.100 0.018 0.000 0.944 69 T CB 0.334 69.207 68.868 0.007 0.000 1.016 69 T HN 0.461 nan 8.240 nan 0.000 0.544 70 K N 1.697 122.116 120.400 0.032 0.000 2.201 70 K HA 0.490 4.810 4.320 0.000 0.000 0.278 70 K C -0.896 175.741 176.600 0.062 0.000 1.027 70 K CA -0.752 55.559 56.287 0.039 0.000 0.909 70 K CB 2.029 34.552 32.500 0.039 0.000 1.062 70 K HN 0.209 nan 8.250 nan 0.000 0.465 71 L N 4.014 125.276 121.223 0.065 0.000 2.322 71 L HA 0.454 4.794 4.340 0.000 0.000 0.281 71 L C -1.144 175.795 176.870 0.116 0.000 1.014 71 L CA -0.546 54.356 54.840 0.103 0.000 0.815 71 L CB 1.045 43.139 42.059 0.057 0.000 1.247 71 L HN 0.430 nan 8.230 nan 0.000 0.421 72 I N 6.160 126.820 120.570 0.149 0.000 2.382 72 I HA 0.417 4.587 4.170 0.000 0.000 0.286 72 I C -0.778 175.453 176.117 0.189 0.000 1.002 72 I CA -0.076 61.307 61.300 0.138 0.000 1.135 72 I CB 1.447 39.501 38.000 0.090 0.000 1.288 72 I HN 0.412 nan 8.210 nan 0.000 0.448 73 L N 6.055 127.410 121.223 0.220 0.000 2.325 73 L HA 0.599 4.939 4.340 0.000 0.000 0.281 73 L C -0.272 176.742 176.870 0.239 0.000 1.004 73 L CA -0.344 54.675 54.840 0.299 0.000 0.823 73 L CB 1.807 44.114 42.059 0.412 0.000 1.236 73 L HN 0.522 nan 8.230 nan 0.000 0.415 74 T N 1.852 116.475 114.554 0.115 0.000 2.824 74 T HA 0.805 5.155 4.350 0.000 0.000 0.280 74 T C 0.195 174.676 174.700 -0.366 0.000 0.995 74 T CA -0.494 61.520 62.100 -0.143 0.000 1.009 74 T CB 1.945 70.758 68.868 -0.091 0.000 0.955 74 T HN 0.839 nan 8.240 nan 0.000 0.452 75 G N 1.566 109.755 108.800 -1.018 0.000 2.561 75 G HA2 0.711 4.671 3.960 0.000 0.000 0.310 75 G HA3 0.711 4.671 3.960 0.000 0.000 0.310 75 G C -2.044 172.145 174.900 -1.185 0.000 1.292 75 G CA -1.004 43.437 45.100 -1.098 0.000 0.811 75 G HN 0.793 nan 8.290 nan 0.000 0.482 76 K N -1.184 118.861 120.400 -0.591 0.000 2.532 76 K HA 0.721 5.041 4.320 0.000 0.000 0.265 76 K C -0.917 175.779 176.600 0.161 0.000 0.948 76 K CA -0.655 55.556 56.287 -0.128 0.000 0.842 76 K CB 1.965 34.401 32.500 -0.107 0.000 1.392 76 K HN 0.980 nan 8.250 nan 0.000 0.436 77 S N 2.092 117.918 115.700 0.209 0.000 2.537 77 S HA 0.648 5.118 4.470 0.000 0.000 0.301 77 S C -0.093 174.545 174.600 0.064 0.000 1.092 77 S CA -0.901 57.372 58.200 0.122 0.000 1.048 77 S CB 0.809 64.057 63.200 0.080 0.000 1.053 77 S HN 0.512 nan 8.310 nan 0.000 0.501 78 I N 1.539 122.134 120.570 0.042 0.000 2.509 78 I HA 0.855 5.025 4.170 0.000 0.000 0.293 78 I C 0.577 176.708 176.117 0.023 0.000 1.020 78 I CA -0.200 61.117 61.300 0.029 0.000 1.088 78 I CB 0.995 39.010 38.000 0.025 0.000 1.267 78 I HN 1.128 nan 8.210 nan 0.000 0.430 79 G N 4.000 112.811 108.800 0.018 0.000 2.377 79 G HA2 0.250 4.210 3.960 0.000 0.000 0.297 79 G HA3 0.250 4.210 3.960 0.000 0.000 0.297 79 G C -0.627 174.280 174.900 0.012 0.000 1.547 79 G CA -0.791 44.317 45.100 0.014 0.000 0.833 79 G HN 0.536 nan 8.290 nan 0.000 0.583 80 N N -0.856 117.850 118.700 0.010 0.000 2.741 80 N HA -0.210 4.530 4.740 0.000 0.000 0.250 80 N C 1.456 176.971 175.510 0.008 0.000 1.115 80 N CA 2.502 55.557 53.050 0.008 0.000 0.724 80 N CB -1.180 37.312 38.487 0.007 0.000 1.090 80 N HN 2.543 nan 8.380 nan 0.000 0.558 81 G N -0.780 108.025 108.800 0.008 0.000 2.160 81 G HA2 -0.327 3.633 3.960 0.000 0.000 0.251 81 G HA3 -0.327 3.633 3.960 0.000 0.000 0.251 81 G C -0.121 174.784 174.900 0.008 0.000 1.008 81 G CA 1.054 46.158 45.100 0.008 0.000 0.724 81 G HN 0.629 nan 8.290 nan 0.000 0.514 82 Q N -1.402 118.403 119.800 0.010 0.000 2.553 82 Q HA 0.737 5.077 4.340 0.000 0.000 0.293 82 Q C -0.915 175.093 176.000 0.013 0.000 1.038 82 Q CA -0.745 55.064 55.803 0.010 0.000 0.777 82 Q CB 1.985 30.729 28.738 0.010 0.000 1.487 82 Q HN 0.169 nan 8.270 nan 0.000 0.426 83 T N 0.922 115.484 114.554 0.013 0.000 2.886 83 T HA 0.653 5.003 4.350 0.000 0.000 0.292 83 T C -0.909 173.804 174.700 0.022 0.000 1.012 83 T CA -0.479 61.631 62.100 0.016 0.000 0.982 83 T CB 0.713 69.585 68.868 0.007 0.000 1.018 83 T HN 0.332 nan 8.240 nan 0.000 0.451 84 I N 2.492 123.086 120.570 0.040 0.000 2.447 84 I HA 0.309 4.479 4.170 0.000 0.000 0.287 84 I C 0.041 176.207 176.117 0.082 0.000 1.023 84 I CA -0.970 60.363 61.300 0.055 0.000 1.083 84 I CB 1.806 39.845 38.000 0.066 0.000 1.245 84 I HN 0.414 nan 8.210 nan 0.000 0.434 85 E N 5.910 126.132 120.200 0.037 0.000 2.366 85 E HA 0.378 4.728 4.350 0.000 0.000 0.266 85 E C -0.983 175.664 176.600 0.079 0.000 1.051 85 E CA 0.080 56.468 56.400 -0.020 0.000 0.884 85 E CB 1.498 31.166 29.700 -0.053 0.000 1.006 85 E HN 0.416 nan 8.360 nan 0.000 0.417 86 F N -1.553 118.374 119.950 -0.038 0.000 2.613 86 F HA 0.638 5.165 4.527 0.000 0.000 0.310 86 F C -1.179 174.617 175.800 -0.008 0.000 1.085 86 F CA -1.215 56.771 58.000 -0.024 0.000 0.945 86 F CB 1.085 40.065 39.000 -0.034 0.000 1.298 86 F HN -0.001 nan 8.300 nan 0.000 0.455 87 V N 2.304 122.358 119.914 0.234 0.000 2.488 87 V HA 0.346 4.466 4.120 0.000 0.000 0.293 87 V C -1.430 174.815 176.094 0.251 0.000 1.027 87 V CA -0.578 61.821 62.300 0.165 0.000 0.862 87 V CB 1.415 33.278 31.823 0.067 0.000 1.008 87 V HN 0.750 nan 8.190 nan 0.000 0.428 88 D N 2.957 123.551 120.400 0.322 0.000 2.193 88 D HA 0.629 5.269 4.640 0.000 0.000 0.244 88 D C 0.178 176.581 176.300 0.171 0.000 1.064 88 D CA -0.007 54.137 54.000 0.240 0.000 0.845 88 D CB 2.313 43.281 40.800 0.279 0.000 1.148 88 D HN 0.462 nan 8.370 nan 0.000 0.464 92 I N 2.433 122.991 120.570 -0.021 0.000 2.312 92 I HA 0.143 4.313 4.170 0.000 0.000 0.291 92 I C 1.496 177.588 176.117 -0.042 0.000 1.031 92 I CA -0.368 60.902 61.300 -0.050 0.000 1.293 92 I CB 1.041 39.004 38.000 -0.062 0.000 1.403 92 I HN 0.071 nan 8.210 nan 0.000 0.484 93 K N 5.323 125.694 120.400 -0.049 0.000 2.308 93 K HA 0.201 4.521 4.320 0.000 0.000 0.197 93 K C 0.557 177.133 176.600 -0.041 0.000 1.049 93 K CA 0.465 56.729 56.287 -0.038 0.000 0.991 93 K CB 0.437 32.916 32.500 -0.034 0.000 0.836 93 K HN 0.560 nan 8.250 nan 0.000 0.500 94 R N 0.289 120.752 120.500 -0.062 0.000 2.561 94 R HA 0.301 4.641 4.340 0.000 0.000 0.266 94 R C -2.142 174.099 176.300 -0.097 0.000 1.091 94 R CA -0.596 55.469 56.100 -0.058 0.000 0.927 94 R CB 1.072 31.346 30.300 -0.043 0.000 1.240 94 R HN -0.038 nan 8.270 nan 0.000 0.449 95 L N 3.552 124.733 121.223 -0.070 0.000 2.541 95 L HA 0.525 4.865 4.340 0.000 0.000 0.266 95 L C -1.314 175.559 176.870 0.006 0.000 0.966 95 L CA 0.178 54.969 54.840 -0.081 0.000 0.871 95 L CB 1.953 43.960 42.059 -0.086 0.000 1.232 95 L HN 0.904 nan 8.230 nan 0.000 0.408 96 T N 0.881 115.472 114.554 0.061 0.000 2.742 96 T HA 0.750 5.100 4.350 0.000 0.000 0.282 96 T C 0.999 175.808 174.700 0.181 0.000 1.025 96 T CA -0.148 62.010 62.100 0.095 0.000 1.020 96 T CB 1.233 70.145 68.868 0.073 0.000 1.317 96 T HN 0.620 nan 8.240 nan 0.000 0.538 97 A N 0.138 123.033 122.820 0.124 0.000 1.978 97 A HA 0.003 4.323 4.320 0.000 0.000 0.220 97 A C 1.606 179.263 177.584 0.122 0.000 1.170 97 A CA 1.877 53.977 52.037 0.105 0.000 0.636 97 A CB -0.889 18.139 19.000 0.046 0.000 0.810 97 A HN 0.819 nan 8.150 nan 0.000 0.448 98 D N -1.473 119.020 120.400 0.154 0.000 2.417 98 D HA 0.209 4.849 4.640 0.000 0.000 0.207 98 D C -0.160 176.324 176.300 0.306 0.000 1.075 98 D CA 0.478 54.572 54.000 0.158 0.000 0.851 98 D CB 0.583 41.436 40.800 0.088 0.000 0.976 98 D HN 0.267 nan 8.370 nan 0.000 0.505 99 S N 0.121 116.027 115.700 0.343 0.000 2.564 99 S HA 0.627 5.097 4.470 0.000 0.000 0.274 99 S C -1.405 173.160 174.600 -0.059 0.000 1.124 99 S CA -0.714 57.634 58.200 0.246 0.000 0.869 99 S CB 2.629 65.887 63.200 0.097 0.000 1.105 99 S HN 0.039 nan 8.310 nan 0.000 0.472 100 L N 2.437 123.489 121.223 -0.284 0.000 2.439 100 L HA 0.728 5.068 4.340 0.000 0.000 0.270 100 L C -1.710 175.037 176.870 -0.204 0.000 0.972 100 L CA -0.385 54.120 54.840 -0.559 0.000 0.836 100 L CB 1.539 42.776 42.059 -1.369 0.000 1.255 100 L HN 0.506 nan 8.230 nan 0.000 0.404 101 V N 6.270 126.091 119.914 -0.155 0.000 2.448 101 V HA 0.558 4.678 4.120 0.000 0.000 0.295 101 V C -0.132 175.915 176.094 -0.079 0.000 1.025 101 V CA -0.492 61.757 62.300 -0.084 0.000 0.859 101 V CB 1.624 33.408 31.823 -0.064 0.000 0.988 101 V HN 0.634 nan 8.190 nan 0.000 0.431 102 L N 3.872 125.069 121.223 -0.044 0.000 2.333 102 L HA 0.785 5.125 4.340 0.000 0.000 0.269 102 L C -0.767 176.091 176.870 -0.020 0.000 1.010 102 L CA -0.498 54.327 54.840 -0.026 0.000 0.818 102 L CB 2.183 44.251 42.059 0.014 0.000 1.306 102 L HN 0.564 nan 8.230 nan 0.000 0.430 103 D N 0.983 121.376 120.400 -0.012 0.000 2.753 103 D HA 0.311 4.951 4.640 0.000 0.000 0.224 103 D C -1.840 174.461 176.300 0.001 0.000 1.213 103 D CA -0.420 53.575 54.000 -0.010 0.000 0.833 103 D CB 2.759 43.550 40.800 -0.015 0.000 1.607 103 D HN 0.461 nan 8.370 nan 0.000 0.463 104 N N 1.584 120.285 118.700 0.001 0.000 2.571 104 N HA 0.454 5.194 4.740 0.000 0.000 0.286 104 N C 0.329 175.840 175.510 0.001 0.000 1.138 104 N CA 1.046 54.100 53.050 0.007 0.000 0.859 104 N CB 0.937 39.432 38.487 0.014 0.000 1.414 104 N HN 0.708 nan 8.380 nan 0.000 0.529 105 Q N 1.016 120.817 119.800 0.002 0.000 1.881 105 Q HA -0.196 4.144 4.340 0.000 0.000 0.372 105 Q C 0.858 176.855 176.000 -0.005 0.000 0.737 105 Q CA 1.855 57.657 55.803 -0.001 0.000 0.914 105 Q CB -2.197 26.541 28.738 -0.000 0.000 2.970 105 Q HN 1.099 nan 8.270 nan 0.000 0.753 109 I N 2.635 123.148 120.570 -0.094 0.000 2.656 109 I HA 0.527 4.697 4.170 0.000 0.000 0.292 109 I C -1.553 174.437 176.117 -0.212 0.000 1.144 109 I CA -0.703 60.487 61.300 -0.183 0.000 1.038 109 I CB 1.586 39.447 38.000 -0.232 0.000 1.244 109 I HN 0.581 nan 8.210 nan 0.000 0.420 110 R N 5.864 126.210 120.500 -0.256 0.000 2.445 110 R HA 0.560 4.900 4.340 0.000 0.000 0.308 110 R C -2.072 174.077 176.300 -0.252 0.000 0.961 110 R CA -0.339 55.655 56.100 -0.176 0.000 0.862 110 R CB 1.402 31.648 30.300 -0.090 0.000 1.144 110 R HN 0.584 nan 8.270 nan 0.000 0.447 111 Y N 1.140 121.427 120.300 -0.022 0.000 2.524 111 Y HA 0.617 5.167 4.550 0.000 0.000 0.344 111 Y C 0.071 176.089 175.900 0.197 0.000 1.012 111 Y CA -0.774 57.374 58.100 0.081 0.000 1.068 111 Y CB 2.382 40.910 38.460 0.115 0.000 1.249 111 Y HN 0.671 nan 8.280 nan 0.000 0.468 112 A N 2.049 125.115 122.820 0.409 0.000 2.325 112 A HA 0.664 4.984 4.320 0.000 0.000 0.333 112 A C -0.863 176.891 177.584 0.284 0.000 1.155 112 A CA -0.964 51.266 52.037 0.320 0.000 0.814 112 A CB 1.015 20.108 19.000 0.155 0.000 1.206 112 A HN 0.622 nan 8.150 nan 0.000 0.482 113 K N 1.147 121.598 120.400 0.085 0.000 2.412 113 K HA 0.089 4.409 4.320 0.000 0.000 0.281 113 K C 0.331 176.807 176.600 -0.207 0.000 1.027 113 K CA 0.383 56.450 56.287 -0.366 0.000 0.989 113 K CB 0.287 32.553 32.500 -0.391 0.000 0.935 113 K HN 0.716 nan 8.250 nan 0.000 0.475 114 Q N 2.517 122.161 119.800 -0.260 0.000 2.289 114 Q HA 0.155 4.495 4.340 0.000 0.000 0.273 114 Q C -0.250 175.674 176.000 -0.128 0.000 1.029 114 Q CA -0.004 55.711 55.803 -0.146 0.000 0.896 114 Q CB 0.531 29.183 28.738 -0.144 0.000 1.182 114 Q HN 0.624 nan 8.270 nan 0.000 0.385 115 K N 0.000 120.354 120.400 -0.076 0.000 2.780 115 K HA 0.000 4.320 4.320 0.000 0.000 0.191 115 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 115 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543