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_B DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXASIVGSW VEPVPGLEGQ VQGIKXEEGG DATA SEQUENCE VASSVNXATL VYESWKQEGT KLILTGKSIG NGQTIEFVDT XDIKRLTADS DATA SEQUENCE LVLDNQGXEI RYAKQK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.923 174.900 0.039 0.000 0.946 0 G CA 0.000 45.118 45.100 0.030 0.000 0.502 24 S N 0.817 116.565 115.700 0.081 0.000 2.586 24 S HA 0.509 4.979 4.470 0.001 0.000 0.274 24 S C 0.973 175.650 174.600 0.129 0.000 1.281 24 S CA -0.141 58.110 58.200 0.085 0.000 1.035 24 S CB 0.640 63.880 63.200 0.067 0.000 0.962 24 S HN 1.103 nan 8.310 nan 0.000 0.512 25 I N 4.359 124.977 120.570 0.081 0.000 3.111 25 I HA 0.098 4.269 4.170 0.001 0.000 0.272 25 I C -0.074 176.062 176.117 0.031 0.000 1.268 25 I CA 0.244 61.593 61.300 0.081 0.000 1.467 25 I CB 0.206 38.117 38.000 -0.148 0.000 1.087 25 I HN 0.403 nan 8.210 nan 0.000 0.467 26 V N 2.598 122.469 119.914 -0.072 0.000 2.485 26 V HA 0.447 4.567 4.120 0.001 0.000 0.287 26 V C 0.650 176.647 176.094 -0.163 0.000 1.022 26 V CA 0.782 62.999 62.300 -0.138 0.000 1.067 26 V CB -0.352 31.469 31.823 -0.003 0.000 0.967 26 V HN 0.577 nan 8.190 nan 0.000 0.479 27 G N 4.017 112.654 108.800 -0.272 0.000 2.362 27 G HA2 0.202 4.162 3.960 0.001 0.000 0.288 27 G HA3 0.202 4.162 3.960 0.001 0.000 0.288 27 G C -0.938 173.614 174.900 -0.580 0.000 1.305 27 G CA -0.612 44.227 45.100 -0.435 0.000 0.910 27 G HN 0.587 nan 8.290 nan 0.000 0.518 28 S N -0.239 115.082 115.700 -0.632 0.000 2.442 28 S HA 0.630 5.101 4.470 0.001 0.000 0.297 28 S C -1.234 172.966 174.600 -0.668 0.000 1.131 28 S CA -0.180 57.724 58.200 -0.492 0.000 1.092 28 S CB 0.647 63.684 63.200 -0.273 0.000 0.998 28 S HN 0.439 nan 8.310 nan 0.000 0.478 29 W N 3.163 124.327 121.300 -0.226 0.000 2.471 29 W HA 0.593 5.254 4.660 0.000 0.000 0.318 29 W C -0.183 176.258 176.519 -0.129 0.000 1.034 29 W CA -0.788 56.419 57.345 -0.230 0.000 1.224 29 W CB 1.194 30.357 29.460 -0.494 0.000 1.335 29 W HN 0.518 nan 8.180 nan 0.000 0.452 30 V N 0.270 120.357 119.914 0.288 0.000 3.141 30 V HA 0.833 4.953 4.120 0.001 0.000 0.312 30 V C -0.611 175.670 176.094 0.311 0.000 1.157 30 V CA -1.237 61.227 62.300 0.275 0.000 1.041 30 V CB 1.981 33.868 31.823 0.106 0.000 1.071 30 V HN 0.640 nan 8.190 nan 0.000 0.441 31 E N 0.648 120.966 120.200 0.196 0.000 2.433 31 E HA 0.680 5.030 4.350 0.001 0.000 0.278 31 E C -3.249 173.385 176.600 0.057 0.000 0.976 31 E CA -2.404 54.047 56.400 0.085 0.000 0.793 31 E CB 2.017 31.716 29.700 -0.001 0.000 1.311 31 E HN 0.461 nan 8.360 nan 0.000 0.460 32 P HA 0.026 nan 4.420 nan 0.000 0.269 32 P C -0.556 176.759 177.300 0.025 0.000 1.209 32 P CA -0.368 62.746 63.100 0.024 0.000 0.776 32 P CB 0.555 32.261 31.700 0.011 0.000 0.876 33 V N 5.451 125.381 119.914 0.026 0.000 2.455 33 V HA 0.137 4.257 4.120 0.001 0.000 0.273 33 V C -1.894 174.210 176.094 0.017 0.000 1.045 33 V CA -1.423 60.893 62.300 0.027 0.000 0.976 33 V CB 0.229 32.069 31.823 0.028 0.000 0.993 33 V HN 0.563 nan 8.190 nan 0.000 0.475 34 P HA 0.170 nan 4.420 nan 0.000 0.262 34 P C 1.032 178.337 177.300 0.008 0.000 1.182 34 P CA 1.416 64.520 63.100 0.008 0.000 0.761 34 P CB 0.489 32.193 31.700 0.006 0.000 0.795 35 G N 2.091 110.894 108.800 0.005 0.000 2.234 35 G HA2 -0.242 3.718 3.960 0.001 0.000 0.260 35 G HA3 -0.242 3.718 3.960 0.001 0.000 0.260 35 G C 0.004 174.908 174.900 0.006 0.000 0.987 35 G CA -0.220 44.883 45.100 0.005 0.000 0.625 35 G HN 0.461 nan 8.290 nan 0.000 0.532 36 L N 0.452 121.680 121.223 0.008 0.000 2.379 36 L HA 0.453 4.793 4.340 0.001 0.000 0.269 36 L C 1.542 178.417 176.870 0.008 0.000 1.084 36 L CA -1.011 53.835 54.840 0.009 0.000 0.802 36 L CB 0.937 43.003 42.059 0.012 0.000 1.175 36 L HN -0.022 nan 8.230 nan 0.000 0.448 37 E N 1.872 122.076 120.200 0.007 0.000 2.072 37 E HA -0.055 4.295 4.350 0.001 0.000 0.190 37 E C 1.432 178.036 176.600 0.006 0.000 0.982 37 E CA 1.361 57.764 56.400 0.005 0.000 0.803 37 E CB 0.286 29.989 29.700 0.004 0.000 0.755 37 E HN 0.937 nan 8.360 nan 0.000 0.453 38 G N 0.026 108.830 108.800 0.007 0.000 2.958 38 G HA2 0.021 3.982 3.960 0.001 0.000 0.225 38 G HA3 0.021 3.982 3.960 0.001 0.000 0.225 38 G C 0.351 175.257 174.900 0.009 0.000 1.036 38 G CA -0.304 44.800 45.100 0.007 0.000 0.880 38 G HN 0.021 nan 8.290 nan 0.000 0.557 39 Q N 0.609 120.416 119.800 0.012 0.000 2.354 39 Q HA 0.511 4.852 4.340 0.001 0.000 0.244 39 Q C 0.182 176.194 176.000 0.021 0.000 0.969 39 Q CA -0.246 55.567 55.803 0.016 0.000 0.885 39 Q CB 2.139 30.887 28.738 0.018 0.000 1.241 39 Q HN 0.307 nan 8.270 nan 0.000 0.461 40 V N -1.153 118.776 119.914 0.025 0.000 3.001 40 V HA 0.797 4.918 4.120 0.001 0.000 0.314 40 V C -0.996 175.127 176.094 0.048 0.000 1.099 40 V CA -1.043 61.280 62.300 0.037 0.000 0.989 40 V CB 1.874 33.717 31.823 0.035 0.000 1.040 40 V HN 0.844 nan 8.190 nan 0.000 0.434 41 Q N 1.854 121.697 119.800 0.070 0.000 2.456 41 Q HA 0.960 5.301 4.340 0.001 0.000 0.283 41 Q C -0.290 175.787 176.000 0.128 0.000 1.084 41 Q CA -0.381 55.475 55.803 0.087 0.000 0.801 41 Q CB 2.601 31.393 28.738 0.090 0.000 1.434 41 Q HN 1.641 nan 8.270 nan 0.000 0.419 42 G N 0.699 109.566 108.800 0.113 0.000 2.452 42 G HA2 0.347 4.307 3.960 0.001 0.000 0.224 42 G HA3 0.347 4.307 3.960 0.001 0.000 0.224 42 G C -1.729 173.153 174.900 -0.031 0.000 1.208 42 G CA -0.780 44.380 45.100 0.100 0.000 0.946 42 G HN 0.599 nan 8.290 nan 0.000 0.481 43 I N 1.084 121.559 120.570 -0.158 0.000 2.534 43 I HA 0.429 4.599 4.170 0.001 0.000 0.288 43 I C -0.001 176.026 176.117 -0.149 0.000 1.077 43 I CA -0.660 60.507 61.300 -0.221 0.000 1.051 43 I CB 2.282 39.998 38.000 -0.474 0.000 1.234 43 I HN 0.593 nan 8.210 nan 0.000 0.425 47 E N 0.206 120.561 120.200 0.259 0.000 2.442 47 E HA 0.147 4.497 4.350 0.001 0.000 0.262 47 E C 0.954 177.651 176.600 0.161 0.000 1.004 47 E CA 1.825 58.365 56.400 0.234 0.000 0.928 47 E CB 0.876 30.652 29.700 0.128 0.000 0.937 47 E HN 0.847 nan 8.360 nan 0.000 0.446 48 G N 2.068 110.916 108.800 0.080 0.000 2.213 48 G HA2 -0.273 3.687 3.960 0.001 0.000 0.236 48 G HA3 -0.273 3.687 3.960 0.001 0.000 0.236 48 G C 0.890 175.720 174.900 -0.116 0.000 0.991 48 G CA 0.236 45.327 45.100 -0.014 0.000 0.629 48 G HN 1.219 nan 8.290 nan 0.000 0.517 49 G N -1.879 106.811 108.800 -0.183 0.000 2.194 49 G HA2 -0.007 3.954 3.960 0.001 0.000 0.236 49 G HA3 -0.007 3.954 3.960 0.001 0.000 0.236 49 G C 0.535 175.330 174.900 -0.175 0.000 0.987 49 G CA 0.560 45.321 45.100 -0.566 0.000 0.635 49 G HN 1.623 nan 8.290 nan 0.000 0.520 50 V N 1.403 121.370 119.914 0.088 0.000 2.637 50 V HA 0.580 4.701 4.120 0.001 0.000 0.296 50 V C 0.810 177.106 176.094 0.337 0.000 1.046 50 V CA 0.653 63.044 62.300 0.153 0.000 1.066 50 V CB 1.292 33.178 31.823 0.105 0.000 0.968 50 V HN 1.285 nan 8.190 nan 0.000 0.483 51 A N 4.416 127.413 122.820 0.295 0.000 2.401 51 A HA 0.929 5.249 4.320 0.001 0.000 0.310 51 A C -0.265 177.435 177.584 0.193 0.000 1.075 51 A CA -0.313 51.894 52.037 0.283 0.000 0.746 51 A CB 1.960 21.168 19.000 0.346 0.000 1.277 51 A HN 1.068 nan 8.150 nan 0.000 0.425 52 S N 0.485 116.273 115.700 0.147 0.000 2.564 52 S HA 0.725 5.195 4.470 0.001 0.000 0.274 52 S C -0.359 174.325 174.600 0.141 0.000 1.124 52 S CA -0.558 57.727 58.200 0.142 0.000 0.869 52 S CB 1.326 64.579 63.200 0.089 0.000 1.105 52 S HN 0.780 nan 8.310 nan 0.000 0.472 53 S N 0.849 116.664 115.700 0.191 0.000 2.576 53 S HA 0.455 4.925 4.470 0.001 0.000 0.276 53 S C -0.336 174.323 174.600 0.099 0.000 1.339 53 S CA -0.569 57.746 58.200 0.191 0.000 1.039 53 S CB 0.667 64.010 63.200 0.238 0.000 0.902 53 S HN 0.668 nan 8.310 nan 0.000 0.516 54 V N 5.271 125.231 119.914 0.078 0.000 2.326 54 V HA 0.377 4.497 4.120 0.001 0.000 0.281 54 V C 0.003 176.135 176.094 0.063 0.000 1.015 54 V CA -0.683 61.646 62.300 0.049 0.000 0.823 54 V CB -0.060 31.774 31.823 0.019 0.000 1.009 54 V HN 1.004 nan 8.190 nan 0.000 0.436 58 T N 0.619 115.207 114.554 0.057 0.000 2.857 58 T HA 0.163 4.513 4.350 0.001 0.000 0.266 58 T C 0.202 174.939 174.700 0.062 0.000 1.048 58 T CA 1.240 63.371 62.100 0.051 0.000 1.139 58 T CB -0.245 68.648 68.868 0.042 0.000 0.874 58 T HN 0.133 nan 8.240 nan 0.000 0.455 59 L N 1.667 122.942 121.223 0.088 0.000 2.287 59 L HA 0.429 4.769 4.340 0.001 0.000 0.287 59 L C -0.661 176.265 176.870 0.093 0.000 1.022 59 L CA -0.344 54.554 54.840 0.097 0.000 0.814 59 L CB 1.786 43.942 42.059 0.161 0.000 1.217 59 L HN -0.123 nan 8.230 nan 0.000 0.420 60 V N 4.607 124.523 119.914 0.003 0.000 2.284 60 V HA 0.324 4.444 4.120 0.001 0.000 0.274 60 V C -0.413 175.610 176.094 -0.118 0.000 1.023 60 V CA -0.813 61.488 62.300 0.002 0.000 0.808 60 V CB 0.288 32.106 31.823 -0.007 0.000 1.035 60 V HN 0.443 nan 8.190 nan 0.000 0.445 61 Y N 2.478 122.823 120.300 0.075 0.000 2.397 61 Y HA 0.205 4.755 4.550 0.001 0.000 0.335 61 Y C 1.420 177.324 175.900 0.007 0.000 1.213 61 Y CA 0.268 58.394 58.100 0.044 0.000 1.391 61 Y CB 1.207 39.726 38.460 0.098 0.000 1.293 61 Y HN 0.628 nan 8.280 nan 0.000 0.557 62 E N 0.293 120.547 120.200 0.091 0.000 2.406 62 E HA 0.130 4.480 4.350 0.001 0.000 0.204 62 E C -0.398 176.256 176.600 0.091 0.000 0.820 62 E CA 0.398 56.826 56.400 0.048 0.000 1.136 62 E CB 0.761 30.431 29.700 -0.050 0.000 1.129 62 E HN 0.540 nan 8.360 nan 0.000 0.530 63 S N 0.039 115.811 115.700 0.119 0.000 2.588 63 S HA 0.559 5.029 4.470 0.001 0.000 0.269 63 S C -1.737 172.992 174.600 0.216 0.000 1.157 63 S CA -1.155 57.118 58.200 0.121 0.000 0.824 63 S CB 1.490 64.686 63.200 -0.007 0.000 1.126 63 S HN 0.335 nan 8.310 nan 0.000 0.464 64 W N 0.384 121.706 121.300 0.038 0.000 3.083 64 W HA 0.824 5.484 4.660 0.000 0.000 0.333 64 W C -1.577 174.957 176.519 0.025 0.000 1.217 64 W CA -0.611 56.757 57.345 0.038 0.000 1.170 64 W CB 1.077 30.556 29.460 0.031 0.000 1.437 64 W HN 1.322 nan 8.180 nan 0.000 0.557 65 K N 0.843 121.273 120.400 0.051 0.000 2.546 65 K HA 0.512 4.833 4.320 0.001 0.000 0.264 65 K C -1.888 174.807 176.600 0.158 0.000 0.937 65 K CA -0.860 55.323 56.287 -0.174 0.000 0.833 65 K CB 2.189 34.574 32.500 -0.192 0.000 1.378 65 K HN 0.799 nan 8.250 nan 0.000 0.432 66 Q N 0.792 120.680 119.800 0.146 0.000 2.325 66 Q HA 0.361 4.701 4.340 0.001 0.000 0.270 66 Q C -1.258 174.794 176.000 0.086 0.000 1.020 66 Q CA -0.279 55.638 55.803 0.190 0.000 0.785 66 Q CB 1.780 30.701 28.738 0.306 0.000 1.259 66 Q HN 0.787 nan 8.270 nan 0.000 0.452 67 E N 3.055 123.292 120.200 0.062 0.000 2.145 67 E HA 0.432 4.782 4.350 0.001 0.000 0.262 67 E C 0.199 176.821 176.600 0.037 0.000 0.883 67 E CA -0.090 56.332 56.400 0.036 0.000 0.748 67 E CB 1.587 31.300 29.700 0.022 0.000 1.140 67 E HN 0.980 nan 8.360 nan 0.000 0.417 68 G N 3.104 111.925 108.800 0.035 0.000 2.565 68 G HA2 -0.396 3.564 3.960 0.001 0.000 0.295 68 G HA3 -0.396 3.564 3.960 0.001 0.000 0.295 68 G C 0.783 175.704 174.900 0.034 0.000 1.165 68 G CA 0.578 45.695 45.100 0.029 0.000 0.977 68 G HN 0.648 nan 8.290 nan 0.000 0.546 69 T N -1.290 113.279 114.554 0.025 0.000 3.214 69 T HA 0.550 4.900 4.350 0.001 0.000 0.264 69 T C 0.422 175.134 174.700 0.021 0.000 1.012 69 T CA 0.360 62.472 62.100 0.020 0.000 0.901 69 T CB 0.387 69.260 68.868 0.008 0.000 1.070 69 T HN 0.462 nan 8.240 nan 0.000 0.561 70 K N 1.633 122.053 120.400 0.033 0.000 2.156 70 K HA 0.531 4.851 4.320 0.001 0.000 0.271 70 K C -0.944 175.693 176.600 0.062 0.000 0.995 70 K CA -0.869 55.441 56.287 0.039 0.000 0.890 70 K CB 2.242 34.766 32.500 0.039 0.000 1.073 70 K HN 0.236 nan 8.250 nan 0.000 0.454 71 L N 3.917 125.179 121.223 0.064 0.000 2.313 71 L HA 0.468 4.808 4.340 0.001 0.000 0.283 71 L C -1.173 175.767 176.870 0.116 0.000 1.013 71 L CA -0.517 54.385 54.840 0.103 0.000 0.816 71 L CB 0.999 43.091 42.059 0.055 0.000 1.236 71 L HN 0.434 nan 8.230 nan 0.000 0.419 72 I N 6.193 126.851 120.570 0.147 0.000 2.355 72 I HA 0.410 4.580 4.170 0.001 0.000 0.288 72 I C -0.726 175.502 176.117 0.185 0.000 0.999 72 I CA -0.107 61.274 61.300 0.135 0.000 1.163 72 I CB 1.431 39.483 38.000 0.086 0.000 1.316 72 I HN 0.420 nan 8.210 nan 0.000 0.454 73 L N 6.072 127.427 121.223 0.220 0.000 2.305 73 L HA 0.576 4.917 4.340 0.001 0.000 0.284 73 L C -0.216 176.800 176.870 0.244 0.000 1.013 73 L CA -0.338 54.680 54.840 0.297 0.000 0.819 73 L CB 1.692 43.991 42.059 0.400 0.000 1.227 73 L HN 0.531 nan 8.230 nan 0.000 0.417 74 T N 1.988 116.616 114.554 0.124 0.000 2.824 74 T HA 0.788 5.138 4.350 0.001 0.000 0.280 74 T C 0.222 174.722 174.700 -0.333 0.000 0.995 74 T CA -0.469 61.564 62.100 -0.112 0.000 1.009 74 T CB 1.881 70.702 68.868 -0.078 0.000 0.955 74 T HN 0.844 nan 8.240 nan 0.000 0.452 75 G N 1.684 109.907 108.800 -0.963 0.000 2.561 75 G HA2 0.704 4.664 3.960 0.001 0.000 0.310 75 G HA3 0.704 4.664 3.960 0.001 0.000 0.310 75 G C -2.027 172.107 174.900 -1.276 0.000 1.292 75 G CA -1.002 43.447 45.100 -1.085 0.000 0.811 75 G HN 0.783 nan 8.290 nan 0.000 0.482 76 K N -1.211 118.771 120.400 -0.697 0.000 2.532 76 K HA 0.734 5.055 4.320 0.001 0.000 0.265 76 K C -0.892 175.781 176.600 0.123 0.000 0.948 76 K CA -0.663 55.508 56.287 -0.194 0.000 0.842 76 K CB 1.994 34.415 32.500 -0.133 0.000 1.392 76 K HN 0.968 nan 8.250 nan 0.000 0.436 77 S N 1.903 117.722 115.700 0.199 0.000 2.537 77 S HA 0.637 5.107 4.470 0.001 0.000 0.301 77 S C -0.090 174.548 174.600 0.064 0.000 1.092 77 S CA -0.915 57.360 58.200 0.126 0.000 1.048 77 S CB 0.811 64.068 63.200 0.095 0.000 1.053 77 S HN 0.506 nan 8.310 nan 0.000 0.501 78 I N 1.501 122.097 120.570 0.044 0.000 2.474 78 I HA 0.867 5.037 4.170 0.001 0.000 0.294 78 I C 0.638 176.770 176.117 0.025 0.000 1.005 78 I CA -0.167 61.150 61.300 0.029 0.000 1.113 78 I CB 0.936 38.951 38.000 0.025 0.000 1.289 78 I HN 1.140 nan 8.210 nan 0.000 0.436 79 G N 3.392 112.204 108.800 0.019 0.000 2.361 79 G HA2 0.276 4.237 3.960 0.001 0.000 0.299 79 G HA3 0.276 4.237 3.960 0.001 0.000 0.299 79 G C -0.592 174.316 174.900 0.013 0.000 1.544 79 G CA -0.790 44.319 45.100 0.015 0.000 0.860 79 G HN 0.681 nan 8.290 nan 0.000 0.610 80 N N -1.102 117.604 118.700 0.010 0.000 2.776 80 N HA -0.104 4.636 4.740 0.001 0.000 0.250 80 N C 1.356 176.871 175.510 0.008 0.000 1.112 80 N CA 1.725 54.780 53.050 0.009 0.000 0.733 80 N CB -0.908 37.584 38.487 0.008 0.000 1.097 80 N HN 2.413 nan 8.380 nan 0.000 0.558 81 G N -0.838 107.967 108.800 0.009 0.000 2.179 81 G HA2 -0.348 3.613 3.960 0.001 0.000 0.257 81 G HA3 -0.348 3.613 3.960 0.001 0.000 0.257 81 G C -0.167 174.737 174.900 0.008 0.000 1.010 81 G CA 1.036 46.141 45.100 0.008 0.000 0.736 81 G HN 0.581 nan 8.290 nan 0.000 0.513 82 Q N -1.551 118.254 119.800 0.009 0.000 2.615 82 Q HA 0.741 5.082 4.340 0.001 0.000 0.298 82 Q C -0.933 175.074 176.000 0.012 0.000 1.023 82 Q CA -0.733 55.076 55.803 0.010 0.000 0.768 82 Q CB 2.039 30.783 28.738 0.010 0.000 1.500 82 Q HN 0.168 nan 8.270 nan 0.000 0.441 83 T N 0.993 115.554 114.554 0.012 0.000 2.886 83 T HA 0.603 4.953 4.350 0.001 0.000 0.292 83 T C -0.970 173.742 174.700 0.020 0.000 1.012 83 T CA -0.457 61.652 62.100 0.014 0.000 0.982 83 T CB 0.673 69.542 68.868 0.003 0.000 1.018 83 T HN 0.320 nan 8.240 nan 0.000 0.451 84 I N 2.820 123.413 120.570 0.039 0.000 2.410 84 I HA 0.313 4.484 4.170 0.001 0.000 0.286 84 I C 0.182 176.348 176.117 0.080 0.000 1.009 84 I CA -0.959 60.375 61.300 0.057 0.000 1.111 84 I CB 1.586 39.629 38.000 0.070 0.000 1.262 84 I HN 0.414 nan 8.210 nan 0.000 0.443 85 E N 5.947 126.166 120.200 0.033 0.000 2.383 85 E HA 0.387 4.738 4.350 0.001 0.000 0.264 85 E C -0.924 175.717 176.600 0.069 0.000 1.050 85 E CA 0.123 56.505 56.400 -0.030 0.000 0.896 85 E CB 1.509 31.175 29.700 -0.057 0.000 0.982 85 E HN 0.428 nan 8.360 nan 0.000 0.424 86 F N -1.829 118.098 119.950 -0.039 0.000 2.645 86 F HA 0.604 5.131 4.527 0.000 0.000 0.310 86 F C -1.336 174.459 175.800 -0.008 0.000 1.102 86 F CA -1.204 56.781 58.000 -0.025 0.000 0.952 86 F CB 0.989 39.969 39.000 -0.033 0.000 1.326 86 F HN 0.003 nan 8.300 nan 0.000 0.456 87 V N 2.221 122.285 119.914 0.250 0.000 2.482 87 V HA 0.390 4.511 4.120 0.001 0.000 0.295 87 V C -1.446 174.806 176.094 0.263 0.000 1.026 87 V CA -0.555 61.857 62.300 0.188 0.000 0.856 87 V CB 1.457 33.328 31.823 0.079 0.000 1.001 87 V HN 0.748 nan 8.190 nan 0.000 0.424 88 D N 2.853 123.444 120.400 0.320 0.000 2.217 88 D HA 0.636 5.276 4.640 0.001 0.000 0.243 88 D C 0.127 176.528 176.300 0.167 0.000 1.054 88 D CA -0.044 54.093 54.000 0.229 0.000 0.838 88 D CB 2.364 43.318 40.800 0.256 0.000 1.162 88 D HN 0.478 nan 8.370 nan 0.000 0.472 92 I N 2.566 123.122 120.570 -0.023 0.000 2.337 92 I HA 0.092 4.262 4.170 0.001 0.000 0.291 92 I C 1.496 177.587 176.117 -0.043 0.000 1.046 92 I CA -0.260 61.009 61.300 -0.052 0.000 1.324 92 I CB 0.795 38.757 38.000 -0.063 0.000 1.409 92 I HN 0.075 nan 8.210 nan 0.000 0.494 93 K N 5.388 125.758 120.400 -0.050 0.000 2.308 93 K HA 0.210 4.530 4.320 0.001 0.000 0.197 93 K C 0.612 177.188 176.600 -0.040 0.000 1.049 93 K CA 0.483 56.747 56.287 -0.037 0.000 0.991 93 K CB 0.296 32.776 32.500 -0.033 0.000 0.836 93 K HN 0.504 nan 8.250 nan 0.000 0.500 94 R N 0.363 120.827 120.500 -0.060 0.000 2.584 94 R HA 0.352 4.692 4.340 0.001 0.000 0.276 94 R C -2.038 174.209 176.300 -0.088 0.000 1.046 94 R CA -0.615 55.453 56.100 -0.054 0.000 0.906 94 R CB 1.155 31.430 30.300 -0.041 0.000 1.215 94 R HN -0.031 nan 8.270 nan 0.000 0.449 95 L N 3.618 124.805 121.223 -0.059 0.000 2.541 95 L HA 0.543 4.883 4.340 0.001 0.000 0.266 95 L C -1.270 175.610 176.870 0.016 0.000 0.966 95 L CA 0.140 54.941 54.840 -0.064 0.000 0.871 95 L CB 1.957 43.972 42.059 -0.073 0.000 1.232 95 L HN 0.883 nan 8.230 nan 0.000 0.408 96 T N 0.969 115.566 114.554 0.073 0.000 2.716 96 T HA 0.745 5.095 4.350 0.001 0.000 0.286 96 T C 0.996 175.801 174.700 0.175 0.000 1.052 96 T CA -0.133 62.026 62.100 0.099 0.000 1.024 96 T CB 1.104 70.016 68.868 0.073 0.000 1.349 96 T HN 0.653 nan 8.240 nan 0.000 0.525 97 A N 0.316 123.205 122.820 0.114 0.000 1.940 97 A HA -0.031 4.289 4.320 0.001 0.000 0.219 97 A C 1.663 179.309 177.584 0.102 0.000 1.176 97 A CA 2.019 54.109 52.037 0.088 0.000 0.631 97 A CB -0.902 18.121 19.000 0.038 0.000 0.814 97 A HN 0.850 nan 8.150 nan 0.000 0.446 98 D N -1.528 118.954 120.400 0.136 0.000 2.449 98 D HA 0.201 4.842 4.640 0.001 0.000 0.210 98 D C -0.190 176.283 176.300 0.288 0.000 1.094 98 D CA 0.414 54.499 54.000 0.143 0.000 0.846 98 D CB 0.596 41.446 40.800 0.083 0.000 1.003 98 D HN 0.277 nan 8.370 nan 0.000 0.504 99 S N 0.306 116.204 115.700 0.331 0.000 2.569 99 S HA 0.616 5.086 4.470 0.001 0.000 0.280 99 S C -1.278 173.328 174.600 0.009 0.000 1.111 99 S CA -0.684 57.669 58.200 0.255 0.000 0.887 99 S CB 2.674 65.934 63.200 0.100 0.000 1.095 99 S HN 0.064 nan 8.310 nan 0.000 0.476 100 L N 2.493 123.584 121.223 -0.220 0.000 2.439 100 L HA 0.733 5.073 4.340 0.001 0.000 0.270 100 L C -1.758 174.989 176.870 -0.204 0.000 0.972 100 L CA -0.355 54.171 54.840 -0.523 0.000 0.836 100 L CB 1.569 42.815 42.059 -1.355 0.000 1.255 100 L HN 0.490 nan 8.230 nan 0.000 0.404 101 V N 6.266 126.086 119.914 -0.157 0.000 2.409 101 V HA 0.542 4.663 4.120 0.001 0.000 0.291 101 V C -0.184 175.860 176.094 -0.084 0.000 1.020 101 V CA -0.485 61.761 62.300 -0.090 0.000 0.848 101 V CB 1.625 33.409 31.823 -0.065 0.000 0.990 101 V HN 0.627 nan 8.190 nan 0.000 0.430 102 L N 4.086 125.277 121.223 -0.053 0.000 2.334 102 L HA 0.755 5.096 4.340 0.001 0.000 0.273 102 L C -0.701 176.154 176.870 -0.025 0.000 1.013 102 L CA -0.445 54.375 54.840 -0.033 0.000 0.816 102 L CB 2.105 44.167 42.059 0.005 0.000 1.278 102 L HN 0.578 nan 8.230 nan 0.000 0.431 103 D N 1.535 121.926 120.400 -0.016 0.000 2.934 103 D HA 0.258 4.898 4.640 0.001 0.000 0.230 103 D C -1.784 174.515 176.300 -0.002 0.000 1.204 103 D CA -0.402 53.591 54.000 -0.013 0.000 0.873 103 D CB 2.628 43.418 40.800 -0.016 0.000 1.645 103 D HN 0.445 nan 8.370 nan 0.000 0.502 104 N N 2.417 121.117 118.700 -0.000 0.000 2.519 104 N HA 0.152 4.892 4.740 0.001 0.000 0.286 104 N C -0.952 174.559 175.510 0.001 0.000 1.079 104 N CA -0.104 52.950 53.050 0.006 0.000 0.878 104 N CB 0.879 39.374 38.487 0.014 0.000 1.375 104 N HN 0.445 nan 8.380 nan 0.000 0.514 105 Q N 1.692 121.493 119.800 0.001 0.000 2.435 105 Q HA -0.198 4.142 4.340 0.001 0.000 0.312 105 Q C 0.412 176.409 176.000 -0.005 0.000 1.333 105 Q CA 1.129 56.932 55.803 -0.001 0.000 0.883 105 Q CB -1.739 26.999 28.738 0.001 0.000 1.170 105 Q HN 1.131 nan 8.270 nan 0.000 0.443 109 I N 2.376 122.890 120.570 -0.094 0.000 2.619 109 I HA 0.493 4.663 4.170 0.001 0.000 0.292 109 I C -1.497 174.494 176.117 -0.210 0.000 1.100 109 I CA -0.336 60.855 61.300 -0.183 0.000 1.043 109 I CB 1.656 39.522 38.000 -0.223 0.000 1.239 109 I HN 0.508 nan 8.210 nan 0.000 0.420 110 R N 5.946 126.291 120.500 -0.258 0.000 2.387 110 R HA 0.570 4.910 4.340 0.001 0.000 0.314 110 R C -1.861 174.287 176.300 -0.253 0.000 0.958 110 R CA -0.375 55.616 56.100 -0.180 0.000 0.846 110 R CB 0.950 31.194 30.300 -0.093 0.000 1.147 110 R HN 0.617 nan 8.270 nan 0.000 0.447 111 Y N 1.403 121.691 120.300 -0.021 0.000 2.528 111 Y HA 0.635 5.186 4.550 0.001 0.000 0.335 111 Y C 0.222 176.242 175.900 0.200 0.000 1.093 111 Y CA -0.823 57.329 58.100 0.085 0.000 1.134 111 Y CB 2.228 40.770 38.460 0.136 0.000 1.253 111 Y HN 0.658 nan 8.280 nan 0.000 0.478 112 A N 1.764 124.825 122.820 0.402 0.000 2.325 112 A HA 0.623 4.944 4.320 0.001 0.000 0.333 112 A C -0.867 176.880 177.584 0.273 0.000 1.155 112 A CA -0.957 51.263 52.037 0.305 0.000 0.814 112 A CB 0.965 20.052 19.000 0.145 0.000 1.206 112 A HN 0.621 nan 8.150 nan 0.000 0.482 113 K N 1.567 122.023 120.400 0.093 0.000 2.412 113 K HA 0.078 4.398 4.320 0.001 0.000 0.284 113 K C 0.224 176.685 176.600 -0.232 0.000 1.046 113 K CA 0.423 56.485 56.287 -0.375 0.000 0.999 113 K CB 0.214 32.462 32.500 -0.420 0.000 0.941 113 K HN 0.693 nan 8.250 nan 0.000 0.474 114 Q N 2.987 122.619 119.800 -0.281 0.000 2.289 114 Q HA 0.041 4.381 4.340 0.001 0.000 0.273 114 Q C -0.636 175.271 176.000 -0.156 0.000 1.029 114 Q CA 0.120 55.825 55.803 -0.163 0.000 0.896 114 Q CB 0.552 29.200 28.738 -0.151 0.000 1.182 114 Q HN 0.475 nan 8.270 nan 0.000 0.385 115 K N 0.000 120.342 120.400 -0.097 0.000 2.780 115 K HA 0.000 4.320 4.320 0.001 0.000 0.191 115 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 115 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543