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 1v3r_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLIVAIVRP EKLNEVLKAL FQAEVRGLTL SRVQGHXXXX XXXXXXXXXX DATA SEQUENCE XXXXLHEKVR LEIGVSEPFV KPTVEAILKA ARTGEVGDGK IFVLPVEKVY DATA SEQUENCE RIRTGEED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 K N 1.185 121.599 120.400 0.024 0.000 2.482 2 K HA 0.777 5.095 4.320 -0.003 0.000 0.257 2 K C -1.677 174.943 176.600 0.033 0.000 0.969 2 K CA -0.852 55.453 56.287 0.031 0.000 0.842 2 K CB 2.941 35.465 32.500 0.040 0.000 1.359 2 K HN 0.658 nan 8.250 nan 0.000 0.441 3 L N 2.560 123.806 121.223 0.038 0.000 2.305 3 L HA 0.526 4.864 4.340 -0.003 0.000 0.284 3 L C -0.941 175.965 176.870 0.061 0.000 1.013 3 L CA -0.366 54.498 54.840 0.041 0.000 0.819 3 L CB 0.860 42.939 42.059 0.033 0.000 1.227 3 L HN 0.530 nan 8.230 nan 0.000 0.417 4 I N 5.575 126.184 120.570 0.064 0.000 2.359 4 I HA 0.434 4.602 4.170 -0.003 0.000 0.294 4 I C -0.791 175.385 176.117 0.097 0.000 0.987 4 I CA -0.799 60.552 61.300 0.085 0.000 1.225 4 I CB 1.796 39.838 38.000 0.070 0.000 1.366 4 I HN 0.249 nan 8.210 nan 0.000 0.466 5 V N 5.968 125.973 119.914 0.152 0.000 2.407 5 V HA 0.693 4.811 4.120 -0.003 0.000 0.291 5 V C -0.008 176.221 176.094 0.226 0.000 1.018 5 V CA -0.448 61.954 62.300 0.170 0.000 0.842 5 V CB 1.463 33.384 31.823 0.164 0.000 0.996 5 V HN 0.824 nan 8.190 nan 0.000 0.426 6 A N 6.339 129.246 122.820 0.144 0.000 2.365 6 A HA 0.919 5.237 4.320 -0.003 0.000 0.318 6 A C -1.010 176.636 177.584 0.104 0.000 1.091 6 A CA -0.557 51.545 52.037 0.108 0.000 0.763 6 A CB 1.262 20.298 19.000 0.059 0.000 1.248 6 A HN 0.589 nan 8.150 nan 0.000 0.442 7 I N 3.411 124.038 120.570 0.096 0.000 2.355 7 I HA 0.500 4.669 4.170 -0.003 0.000 0.288 7 I C 0.023 176.172 176.117 0.055 0.000 0.999 7 I CA -0.453 60.900 61.300 0.088 0.000 1.163 7 I CB 0.753 38.823 38.000 0.117 0.000 1.316 7 I HN 0.574 nan 8.210 nan 0.000 0.454 8 V N 4.338 124.281 119.914 0.048 0.000 3.102 8 V HA 0.655 4.773 4.120 -0.003 0.000 0.312 8 V C -0.002 176.113 176.094 0.034 0.000 1.135 8 V CA -1.289 61.032 62.300 0.034 0.000 1.022 8 V CB 2.140 33.980 31.823 0.029 0.000 1.056 8 V HN 0.662 nan 8.190 nan 0.000 0.436 9 R N 1.883 122.398 120.500 0.024 0.000 2.543 9 R HA 0.298 4.636 4.340 -0.003 0.000 0.277 9 R C -1.861 174.453 176.300 0.022 0.000 1.074 9 R CA -1.035 55.078 56.100 0.021 0.000 1.076 9 R CB 0.669 30.973 30.300 0.006 0.000 0.993 9 R HN 0.578 nan 8.270 nan 0.000 0.459 10 P HA -0.210 nan 4.420 nan 0.000 0.217 10 P C 0.769 178.079 177.300 0.016 0.000 1.150 10 P CA 1.128 64.242 63.100 0.023 0.000 0.832 10 P CB 0.152 31.867 31.700 0.026 0.000 0.787 11 E N 0.404 120.611 120.200 0.011 0.000 2.409 11 E HA -0.152 4.197 4.350 -0.003 0.000 0.198 11 E C 1.033 177.636 176.600 0.006 0.000 1.024 11 E CA 1.071 57.475 56.400 0.007 0.000 0.861 11 E CB -0.556 29.145 29.700 0.002 0.000 0.788 11 E HN 0.294 nan 8.360 nan 0.000 0.521 12 K N 0.269 120.674 120.400 0.009 0.000 2.358 12 K HA 0.123 4.441 4.320 -0.003 0.000 0.197 12 K C 1.825 178.433 176.600 0.014 0.000 1.025 12 K CA -0.193 56.100 56.287 0.009 0.000 1.104 12 K CB 0.206 32.711 32.500 0.008 0.000 0.855 12 K HN 0.042 nan 8.250 nan 0.000 0.531 13 L N 2.509 123.742 121.223 0.016 0.000 1.990 13 L HA -0.205 4.134 4.340 -0.003 0.000 0.213 13 L C 1.557 178.438 176.870 0.018 0.000 1.072 13 L CA 1.880 56.732 54.840 0.019 0.000 0.755 13 L CB -0.593 41.478 42.059 0.020 0.000 0.889 13 L HN 0.154 nan 8.230 nan 0.000 0.432 14 N N -0.281 118.426 118.700 0.010 0.000 2.149 14 N HA -0.248 4.490 4.740 -0.003 0.000 0.188 14 N C 1.821 177.336 175.510 0.007 0.000 1.019 14 N CA 1.603 54.656 53.050 0.004 0.000 0.857 14 N CB -0.211 38.274 38.487 -0.004 0.000 0.997 14 N HN 0.604 nan 8.380 nan 0.000 0.426 15 E N 0.737 120.943 120.200 0.010 0.000 2.106 15 E HA -0.079 4.269 4.350 -0.003 0.000 0.192 15 E C 1.796 178.410 176.600 0.024 0.000 0.984 15 E CA 0.595 57.002 56.400 0.013 0.000 0.806 15 E CB 0.235 29.941 29.700 0.010 0.000 0.750 15 E HN 0.001 nan 8.360 nan 0.000 0.458 16 V N 1.265 121.195 119.914 0.027 0.000 2.358 16 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 16 V C 2.414 178.539 176.094 0.051 0.000 1.047 16 V CA 1.380 63.701 62.300 0.036 0.000 1.035 16 V CB -0.391 31.451 31.823 0.033 0.000 0.658 16 V HN 0.343 nan 8.190 nan 0.000 0.452 17 L N -0.504 120.748 121.223 0.049 0.000 2.046 17 L HA -0.213 4.126 4.340 -0.003 0.000 0.208 17 L C 2.601 179.529 176.870 0.097 0.000 1.077 17 L CA 1.755 56.637 54.840 0.069 0.000 0.747 17 L CB -0.648 41.440 42.059 0.048 0.000 0.896 17 L HN 0.296 nan 8.230 nan 0.000 0.432 18 K N 0.129 120.563 120.400 0.057 0.000 2.026 18 K HA -0.163 4.155 4.320 -0.003 0.000 0.208 18 K C 2.250 178.920 176.600 0.116 0.000 1.048 18 K CA 1.478 57.798 56.287 0.056 0.000 0.929 18 K CB -0.326 32.180 32.500 0.010 0.000 0.713 18 K HN 0.281 nan 8.250 nan 0.000 0.439 19 A N 1.360 124.231 122.820 0.086 0.000 1.933 19 A HA -0.133 4.185 4.320 -0.003 0.000 0.218 19 A C 2.138 179.789 177.584 0.111 0.000 1.175 19 A CA 1.272 53.361 52.037 0.087 0.000 0.628 19 A CB -0.607 18.428 19.000 0.058 0.000 0.814 19 A HN 0.153 nan 8.150 nan 0.000 0.444 20 L N -2.296 118.998 121.223 0.117 0.000 2.027 20 L HA -0.132 4.206 4.340 -0.003 0.000 0.206 20 L C 2.454 179.407 176.870 0.138 0.000 1.074 20 L CA 1.570 56.479 54.840 0.115 0.000 0.745 20 L CB -0.562 41.556 42.059 0.098 0.000 0.898 20 L HN 0.480 nan 8.230 nan 0.000 0.433 21 F N 0.762 120.730 119.950 0.029 0.000 2.095 21 F HA -0.283 4.242 4.527 -0.003 0.000 0.298 21 F C 2.743 178.564 175.800 0.035 0.000 1.104 21 F CA 1.628 59.643 58.000 0.025 0.000 1.232 21 F CB -0.207 38.802 39.000 0.016 0.000 0.987 21 F HN 0.088 nan 8.300 nan 0.000 0.475 22 Q N 0.041 120.032 119.800 0.318 0.000 2.170 22 Q HA -0.096 4.242 4.340 -0.003 0.000 0.203 22 Q C 2.143 178.202 176.000 0.098 0.000 0.976 22 Q CA 1.319 57.245 55.803 0.206 0.000 0.858 22 Q CB -0.807 28.026 28.738 0.158 0.000 0.907 22 Q HN 0.521 nan 8.270 nan 0.000 0.433 23 A N 0.450 123.325 122.820 0.092 0.000 2.278 23 A HA 0.026 4.344 4.320 -0.003 0.000 0.212 23 A C 0.215 177.885 177.584 0.143 0.000 1.213 23 A CA 0.215 52.310 52.037 0.098 0.000 0.840 23 A CB -0.090 18.973 19.000 0.104 0.000 0.866 23 A HN 0.425 nan 8.150 nan 0.000 0.489 24 E N -2.052 118.161 120.200 0.022 0.000 3.181 24 E HA -0.137 4.211 4.350 -0.003 0.000 0.293 24 E C -0.641 175.889 176.600 -0.116 0.000 0.936 24 E CA 0.590 56.958 56.400 -0.053 0.000 0.975 24 E CB -2.043 27.732 29.700 0.125 0.000 1.496 24 E HN 0.304 nan 8.360 nan 0.000 0.429 25 V N 1.073 120.945 119.914 -0.069 0.000 2.270 25 V HA 0.217 4.336 4.120 -0.003 0.000 0.263 25 V C 0.942 176.974 176.094 -0.104 0.000 1.066 25 V CA 0.039 62.281 62.300 -0.097 0.000 0.857 25 V CB 1.156 32.998 31.823 0.031 0.000 1.099 25 V HN 0.125 nan 8.190 nan 0.000 0.476 26 R N 2.806 123.207 120.500 -0.165 0.000 2.167 26 R HA 0.284 4.623 4.340 -0.003 0.000 0.201 26 R C 1.392 177.663 176.300 -0.048 0.000 1.024 26 R CA 0.619 56.654 56.100 -0.108 0.000 1.053 26 R CB 0.235 30.428 30.300 -0.177 0.000 0.987 26 R HN 0.719 nan 8.270 nan 0.000 0.493 27 G N 1.321 110.076 108.800 -0.075 0.000 2.349 27 G HA2 0.485 4.443 3.960 -0.003 0.000 0.281 27 G HA3 0.485 4.443 3.960 -0.003 0.000 0.281 27 G C -0.793 174.094 174.900 -0.022 0.000 1.182 27 G CA -0.051 45.024 45.100 -0.042 0.000 0.899 27 G HN 0.167 nan 8.290 nan 0.000 0.455 28 L N -0.037 121.187 121.223 0.001 0.000 2.940 28 L HA 0.899 5.237 4.340 -0.003 0.000 0.270 28 L C -0.237 176.644 176.870 0.019 0.000 1.030 28 L CA -1.044 53.804 54.840 0.012 0.000 0.928 28 L CB 1.444 43.516 42.059 0.022 0.000 1.506 28 L HN 0.594 nan 8.230 nan 0.000 0.405 29 T N -0.365 114.202 114.554 0.022 0.000 2.906 29 T HA 0.938 5.286 4.350 -0.003 0.000 0.295 29 T C -0.835 173.881 174.700 0.027 0.000 1.075 29 T CA -0.486 61.628 62.100 0.022 0.000 1.005 29 T CB 1.853 70.732 68.868 0.018 0.000 1.136 29 T HN 1.591 nan 8.240 nan 0.000 0.498 30 L N -1.358 119.880 121.223 0.026 0.000 2.469 30 L HA 1.002 5.340 4.340 -0.003 0.000 0.256 30 L C -0.630 176.255 176.870 0.024 0.000 1.006 30 L CA -0.891 53.966 54.840 0.028 0.000 0.832 30 L CB 1.808 43.885 42.059 0.031 0.000 1.421 30 L HN 1.144 nan 8.230 nan 0.000 0.410 31 S N -0.543 115.172 115.700 0.026 0.000 2.588 31 S HA 0.842 5.310 4.470 -0.003 0.000 0.269 31 S C -0.976 173.640 174.600 0.026 0.000 1.157 31 S CA -1.072 57.141 58.200 0.023 0.000 0.824 31 S CB 1.708 64.919 63.200 0.019 0.000 1.126 31 S HN 0.750 nan 8.310 nan 0.000 0.464 32 R N 0.513 121.027 120.500 0.023 0.000 2.349 32 R HA 0.783 5.121 4.340 -0.003 0.000 0.299 32 R C -0.041 176.275 176.300 0.027 0.000 1.027 32 R CA -0.253 55.863 56.100 0.027 0.000 0.958 32 R CB 1.266 31.581 30.300 0.024 0.000 1.047 32 R HN 0.884 nan 8.270 nan 0.000 0.468 33 V N -0.902 119.032 119.914 0.033 0.000 3.160 33 V HA 0.586 4.704 4.120 -0.003 0.000 0.310 33 V C -0.936 175.182 176.094 0.040 0.000 1.181 33 V CA -1.115 61.204 62.300 0.032 0.000 1.047 33 V CB 2.339 34.183 31.823 0.035 0.000 1.068 33 V HN 0.626 nan 8.190 nan 0.000 0.441 34 Q N 0.670 120.491 119.800 0.036 0.000 2.293 34 Q HA 0.693 5.031 4.340 -0.003 0.000 0.261 34 Q C 0.008 176.042 176.000 0.056 0.000 0.960 34 Q CA -0.180 55.647 55.803 0.041 0.000 0.882 34 Q CB 2.083 30.833 28.738 0.020 0.000 1.275 34 Q HN 1.161 nan 8.270 nan 0.000 0.445 35 G N 0.726 109.580 108.800 0.089 0.000 2.434 35 G HA2 0.358 4.316 3.960 -0.003 0.000 0.330 35 G HA3 0.358 4.316 3.960 -0.003 0.000 0.330 35 G C -0.658 174.348 174.900 0.177 0.000 1.155 35 G CA 0.050 45.227 45.100 0.128 0.000 0.917 35 G HN 0.680 nan 8.290 nan 0.000 0.493 56 H N 0.381 119.475 119.070 0.041 0.000 2.865 56 H HA 0.336 4.890 4.556 -0.003 0.000 0.362 56 H C -1.170 174.178 175.328 0.034 0.000 1.114 56 H CA -0.511 55.556 56.048 0.031 0.000 1.208 56 H CB 2.410 32.189 29.762 0.029 0.000 1.727 56 H HN 0.851 nan 8.280 nan 0.000 0.534 57 E N 2.941 123.223 120.200 0.137 0.000 2.392 57 E HA 0.283 4.631 4.350 -0.003 0.000 0.264 57 E C -0.536 176.117 176.600 0.089 0.000 1.024 57 E CA -0.352 56.101 56.400 0.087 0.000 0.903 57 E CB 1.034 30.771 29.700 0.061 0.000 0.963 57 E HN 0.259 nan 8.360 nan 0.000 0.432 58 K N 1.869 122.312 120.400 0.072 0.000 2.466 58 K HA 0.480 4.798 4.320 -0.003 0.000 0.260 58 K C -1.185 175.446 176.600 0.052 0.000 1.011 58 K CA -1.081 55.246 56.287 0.065 0.000 0.871 58 K CB 2.288 34.834 32.500 0.077 0.000 1.404 58 K HN 0.425 nan 8.250 nan 0.000 0.450 59 V N 1.344 121.287 119.914 0.048 0.000 2.459 59 V HA 0.464 4.582 4.120 -0.003 0.000 0.295 59 V C -0.069 176.055 176.094 0.050 0.000 1.029 59 V CA -0.905 61.420 62.300 0.043 0.000 0.874 59 V CB 1.750 33.595 31.823 0.037 0.000 0.985 59 V HN 0.585 nan 8.190 nan 0.000 0.438 60 R N 4.192 124.721 120.500 0.048 0.000 2.310 60 R HA 0.675 5.013 4.340 -0.003 0.000 0.324 60 R C -1.693 174.637 176.300 0.050 0.000 0.955 60 R CA -0.609 55.525 56.100 0.056 0.000 0.830 60 R CB 1.007 31.337 30.300 0.051 0.000 1.154 60 R HN 0.609 nan 8.270 nan 0.000 0.458 61 L N 2.890 124.147 121.223 0.057 0.000 2.334 61 L HA 0.466 4.805 4.340 -0.003 0.000 0.275 61 L C -0.223 176.680 176.870 0.055 0.000 1.036 61 L CA -0.267 54.603 54.840 0.051 0.000 0.807 61 L CB 1.765 43.853 42.059 0.050 0.000 1.231 61 L HN 0.631 nan 8.230 nan 0.000 0.438 62 E N 3.066 123.293 120.200 0.044 0.000 2.255 62 E HA 0.591 4.940 4.350 -0.003 0.000 0.256 62 E C -1.569 175.051 176.600 0.034 0.000 0.887 62 E CA -0.314 56.111 56.400 0.041 0.000 0.782 62 E CB 1.125 30.844 29.700 0.031 0.000 1.214 62 E HN 0.473 nan 8.360 nan 0.000 0.417 63 I N 3.390 123.982 120.570 0.036 0.000 2.468 63 I HA 0.412 4.580 4.170 -0.003 0.000 0.285 63 I C 0.339 176.469 176.117 0.021 0.000 1.039 63 I CA -0.998 60.316 61.300 0.025 0.000 1.074 63 I CB 2.084 40.103 38.000 0.031 0.000 1.228 63 I HN 0.541 nan 8.210 nan 0.000 0.436 64 G N 5.794 114.597 108.800 0.005 0.000 2.339 64 G HA2 0.591 4.549 3.960 -0.003 0.000 0.287 64 G HA3 0.591 4.549 3.960 -0.003 0.000 0.287 64 G C -0.414 174.476 174.900 -0.015 0.000 1.163 64 G CA -0.338 44.763 45.100 0.001 0.000 0.872 64 G HN 0.540 nan 8.290 nan 0.000 0.464 65 V N 0.115 120.033 119.914 0.005 0.000 3.007 65 V HA 0.863 4.981 4.120 -0.003 0.000 0.311 65 V C 0.224 176.344 176.094 0.043 0.000 1.120 65 V CA -0.657 61.650 62.300 0.012 0.000 0.980 65 V CB 1.381 33.253 31.823 0.081 0.000 1.033 65 V HN 1.036 nan 8.190 nan 0.000 0.429 66 S N 1.287 117.028 115.700 0.068 0.000 2.600 66 S HA 0.317 4.785 4.470 -0.003 0.000 0.265 66 S C 0.821 175.503 174.600 0.137 0.000 1.325 66 S CA -0.047 58.211 58.200 0.097 0.000 1.002 66 S CB 0.854 64.130 63.200 0.127 0.000 0.921 66 S HN 0.851 nan 8.310 nan 0.000 0.554 67 E N 1.124 121.376 120.200 0.086 0.000 2.097 67 E HA -0.097 4.252 4.350 -0.003 0.000 0.196 67 E C -0.642 175.989 176.600 0.053 0.000 1.000 67 E CA 1.470 57.906 56.400 0.060 0.000 0.804 67 E CB -2.193 27.526 29.700 0.031 0.000 0.740 67 E HN 0.601 nan 8.360 nan 0.000 0.454 68 P HA -0.079 nan 4.420 nan 0.000 0.225 68 P C 0.855 178.041 177.300 -0.190 0.000 1.148 68 P CA 0.865 63.924 63.100 -0.070 0.000 0.779 68 P CB -0.155 31.490 31.700 -0.092 0.000 0.780 69 F N -1.912 118.031 119.950 -0.013 0.000 2.765 69 F HA 0.005 4.530 4.527 -0.003 0.000 0.302 69 F C 2.036 177.831 175.800 -0.007 0.000 1.111 69 F CA 0.225 58.217 58.000 -0.012 0.000 1.359 69 F CB -0.604 38.386 39.000 -0.016 0.000 1.097 69 F HN -0.291 nan 8.300 nan 0.000 0.577 70 V N 0.075 120.053 119.914 0.107 0.000 2.237 70 V HA -0.317 3.801 4.120 -0.003 0.000 0.245 70 V C 2.328 178.443 176.094 0.036 0.000 1.046 70 V CA 1.860 64.202 62.300 0.071 0.000 1.007 70 V CB -0.468 31.382 31.823 0.045 0.000 0.638 70 V HN 0.133 nan 8.190 nan 0.000 0.445 71 K N -0.014 120.385 120.400 -0.002 0.000 2.057 71 K HA -0.091 4.227 4.320 -0.003 0.000 0.207 71 K C -0.007 176.584 176.600 -0.015 0.000 1.049 71 K CA 1.662 57.940 56.287 -0.015 0.000 0.931 71 K CB -1.828 30.652 32.500 -0.034 0.000 0.714 71 K HN 0.413 nan 8.250 nan 0.000 0.440 72 P HA -0.103 nan 4.420 nan 0.000 0.216 72 P C 0.899 178.224 177.300 0.041 0.000 1.150 72 P CA 1.389 64.475 63.100 -0.023 0.000 0.837 72 P CB 0.058 31.700 31.700 -0.096 0.000 0.786 73 T N -1.026 113.574 114.554 0.078 0.000 2.770 73 T HA -0.079 4.269 4.350 -0.003 0.000 0.263 73 T C 1.853 176.583 174.700 0.050 0.000 1.039 73 T CA 1.100 63.252 62.100 0.086 0.000 1.142 73 T CB -1.016 67.914 68.868 0.104 0.000 0.868 73 T HN -0.133 nan 8.240 nan 0.000 0.435 74 V N 1.772 121.707 119.914 0.035 0.000 2.287 74 V HA -0.208 3.910 4.120 -0.003 0.000 0.248 74 V C 2.502 178.601 176.094 0.009 0.000 1.053 74 V CA 1.801 64.111 62.300 0.015 0.000 1.027 74 V CB -0.610 31.215 31.823 0.004 0.000 0.646 74 V HN 0.564 nan 8.190 nan 0.000 0.447 75 E N 0.127 120.331 120.200 0.007 0.000 2.077 75 E HA -0.186 4.162 4.350 -0.003 0.000 0.193 75 E C 2.335 178.942 176.600 0.012 0.000 0.989 75 E CA 1.224 57.626 56.400 0.003 0.000 0.800 75 E CB -0.359 29.340 29.700 -0.003 0.000 0.746 75 E HN 0.610 nan 8.360 nan 0.000 0.452 76 A N 1.342 124.177 122.820 0.024 0.000 1.883 76 A HA -0.202 4.116 4.320 -0.003 0.000 0.217 76 A C 2.190 179.792 177.584 0.029 0.000 1.186 76 A CA 1.296 53.353 52.037 0.034 0.000 0.624 76 A CB -0.611 18.420 19.000 0.052 0.000 0.822 76 A HN 0.141 nan 8.150 nan 0.000 0.444 77 I N -0.543 120.043 120.570 0.027 0.000 2.233 77 I HA -0.214 3.954 4.170 -0.003 0.000 0.243 77 I C 2.396 178.518 176.117 0.009 0.000 1.093 77 I CA 0.879 62.191 61.300 0.021 0.000 1.380 77 I CB -0.372 37.641 38.000 0.021 0.000 1.067 77 I HN 0.279 nan 8.210 nan 0.000 0.413 78 L N 0.644 121.868 121.223 0.002 0.000 2.013 78 L HA -0.267 4.072 4.340 -0.003 0.000 0.212 78 L C 2.585 179.454 176.870 -0.002 0.000 1.073 78 L CA 1.776 56.612 54.840 -0.007 0.000 0.753 78 L CB -0.561 41.491 42.059 -0.012 0.000 0.890 78 L HN 0.211 nan 8.230 nan 0.000 0.432 79 K N -0.318 120.083 120.400 0.003 0.000 2.057 79 K HA -0.083 4.235 4.320 -0.003 0.000 0.206 79 K C 2.135 178.738 176.600 0.006 0.000 1.050 79 K CA 1.326 57.615 56.287 0.004 0.000 0.935 79 K CB -0.228 32.276 32.500 0.006 0.000 0.715 79 K HN 0.274 nan 8.250 nan 0.000 0.439 80 A N 0.799 123.626 122.820 0.011 0.000 2.016 80 A HA 0.091 4.409 4.320 -0.003 0.000 0.217 80 A C 2.145 179.735 177.584 0.010 0.000 1.162 80 A CA 1.344 53.388 52.037 0.013 0.000 0.662 80 A CB -0.285 18.728 19.000 0.021 0.000 0.812 80 A HN 0.290 nan 8.150 nan 0.000 0.450 81 A N -0.695 122.130 122.820 0.008 0.000 2.132 81 A HA 0.193 4.512 4.320 -0.003 0.000 0.213 81 A C 1.422 179.006 177.584 -0.000 0.000 1.154 81 A CA 0.065 52.105 52.037 0.006 0.000 0.753 81 A CB -0.217 18.787 19.000 0.007 0.000 0.826 81 A HN 0.448 nan 8.150 nan 0.000 0.469 82 R N 0.644 121.143 120.500 -0.003 0.000 2.491 82 R HA 0.216 4.555 4.340 -0.003 0.000 0.283 82 R C 0.967 177.263 176.300 -0.007 0.000 1.072 82 R CA 1.048 57.145 56.100 -0.006 0.000 1.048 82 R CB 0.469 30.764 30.300 -0.008 0.000 0.983 82 R HN 0.344 nan 8.270 nan 0.000 0.450 83 T N -0.285 114.263 114.554 -0.009 0.000 2.954 83 T HA 0.246 4.594 4.350 -0.003 0.000 0.252 83 T C 1.194 175.886 174.700 -0.012 0.000 0.983 83 T CA 0.432 62.525 62.100 -0.011 0.000 0.941 83 T CB 0.698 69.557 68.868 -0.015 0.000 1.141 83 T HN 0.762 nan 8.240 nan 0.000 0.500 84 G N 0.896 109.688 108.800 -0.013 0.000 2.232 84 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.226 84 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.226 84 G C -0.178 174.713 174.900 -0.015 0.000 0.996 84 G CA -0.008 45.084 45.100 -0.013 0.000 0.626 84 G HN 0.653 nan 8.290 nan 0.000 0.509 85 E N 0.402 120.590 120.200 -0.020 0.000 2.277 85 E HA 0.587 4.935 4.350 -0.003 0.000 0.274 85 E C 0.766 177.350 176.600 -0.026 0.000 1.022 85 E CA -0.489 55.895 56.400 -0.026 0.000 0.853 85 E CB 1.570 31.249 29.700 -0.036 0.000 1.086 85 E HN 0.294 nan 8.360 nan 0.000 0.397 86 V N 2.822 122.721 119.914 -0.025 0.000 2.617 86 V HA 0.278 4.396 4.120 -0.003 0.000 0.304 86 V C 1.382 177.461 176.094 -0.025 0.000 1.040 86 V CA 1.788 64.079 62.300 -0.015 0.000 1.149 86 V CB 0.422 32.238 31.823 -0.012 0.000 0.914 86 V HN 0.944 nan 8.190 nan 0.000 0.487 87 G N 3.634 112.435 108.800 0.002 0.000 2.154 87 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.186 87 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.186 87 G C 0.318 175.221 174.900 0.005 0.000 1.000 87 G CA 0.121 45.227 45.100 0.010 0.000 0.664 87 G HN 0.689 nan 8.290 nan 0.000 0.513 88 D N 0.667 121.067 120.400 0.000 0.000 2.310 88 D HA 0.377 5.015 4.640 -0.003 0.000 0.212 88 D C 1.757 178.061 176.300 0.006 0.000 0.965 88 D CA 2.417 56.416 54.000 -0.002 0.000 0.879 88 D CB 0.103 40.898 40.800 -0.008 0.000 0.921 88 D HN 1.654 nan 8.370 nan 0.000 0.510 89 G N -0.450 108.358 108.800 0.013 0.000 2.422 89 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.607 89 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.607 89 G C -0.940 173.941 174.900 -0.031 0.000 1.270 89 G CA -0.805 44.302 45.100 0.013 0.000 0.992 89 G HN 0.142 nan 8.290 nan 0.000 0.499 90 K N -1.167 119.195 120.400 -0.063 0.000 2.509 90 K HA 0.739 5.057 4.320 -0.003 0.000 0.266 90 K C -1.006 175.447 176.600 -0.245 0.000 0.987 90 K CA -0.866 55.293 56.287 -0.213 0.000 0.868 90 K CB 2.429 34.706 32.500 -0.373 0.000 1.421 90 K HN 0.489 nan 8.250 nan 0.000 0.444 91 I N 2.195 122.546 120.570 -0.365 0.000 2.468 91 I HA 0.339 4.508 4.170 -0.003 0.000 0.285 91 I C -1.218 174.680 176.117 -0.365 0.000 1.039 91 I CA -0.597 60.563 61.300 -0.232 0.000 1.074 91 I CB 0.987 38.923 38.000 -0.106 0.000 1.228 91 I HN 0.352 nan 8.210 nan 0.000 0.436 92 F N 5.545 125.503 119.950 0.013 0.000 2.420 92 F HA 0.512 5.038 4.527 -0.001 0.000 0.342 92 F C 0.141 175.949 175.800 0.013 0.000 1.113 92 F CA -0.879 57.127 58.000 0.011 0.000 1.059 92 F CB 1.693 40.699 39.000 0.009 0.000 1.128 92 F HN 0.005 nan 8.300 nan 0.000 0.475 93 V N 5.434 125.449 119.914 0.169 0.000 2.334 93 V HA 0.369 4.487 4.120 -0.003 0.000 0.281 93 V C -0.594 175.565 176.094 0.108 0.000 1.016 93 V CA -0.615 61.750 62.300 0.108 0.000 0.832 93 V CB 1.162 33.021 31.823 0.061 0.000 0.999 93 V HN 0.400 nan 8.190 nan 0.000 0.439 94 L N 8.225 129.502 121.223 0.090 0.000 2.325 94 L HA 0.659 4.997 4.340 -0.003 0.000 0.278 94 L C -2.189 174.707 176.870 0.043 0.000 1.023 94 L CA -2.369 52.509 54.840 0.063 0.000 0.811 94 L CB 1.787 43.873 42.059 0.047 0.000 1.249 94 L HN 0.381 nan 8.230 nan 0.000 0.431 95 P HA 0.219 nan 4.420 nan 0.000 0.275 95 P C -0.967 176.345 177.300 0.020 0.000 1.227 95 P CA -0.204 62.911 63.100 0.024 0.000 0.781 95 P CB 1.295 33.008 31.700 0.020 0.000 0.906 96 V N 3.730 123.653 119.914 0.015 0.000 2.540 96 V HA 0.173 4.292 4.120 -0.003 0.000 0.302 96 V C 1.384 177.481 176.094 0.005 0.000 1.035 96 V CA -0.317 61.991 62.300 0.012 0.000 0.873 96 V CB 1.658 33.487 31.823 0.010 0.000 0.992 96 V HN 0.530 nan 8.190 nan 0.000 0.428 97 E N 2.471 122.676 120.200 0.009 0.000 2.122 97 E HA 0.086 4.434 4.350 -0.003 0.000 0.190 97 E C -0.039 176.551 176.600 -0.016 0.000 0.977 97 E CA 0.731 57.134 56.400 0.004 0.000 0.820 97 E CB 0.402 30.113 29.700 0.018 0.000 0.770 97 E HN 0.539 nan 8.360 nan 0.000 0.462 98 K N 0.309 120.699 120.400 -0.016 0.000 2.527 98 K HA 0.476 4.795 4.320 -0.003 0.000 0.260 98 K C -1.486 175.054 176.600 -0.100 0.000 0.937 98 K CA -0.513 55.714 56.287 -0.101 0.000 0.826 98 K CB 3.257 35.711 32.500 -0.076 0.000 1.359 98 K HN -0.211 nan 8.250 nan 0.000 0.434 99 V N 2.439 122.208 119.914 -0.241 0.000 2.638 99 V HA 0.444 4.562 4.120 -0.003 0.000 0.306 99 V C -1.537 174.382 176.094 -0.291 0.000 1.052 99 V CA -0.908 61.314 62.300 -0.130 0.000 0.885 99 V CB 1.232 33.009 31.823 -0.076 0.000 0.999 99 V HN 0.614 nan 8.190 nan 0.000 0.424 100 Y N 2.361 122.657 120.300 -0.007 0.000 2.429 100 Y HA 0.641 5.190 4.550 -0.002 0.000 0.342 100 Y C 0.338 176.232 175.900 -0.010 0.000 1.004 100 Y CA -0.829 57.266 58.100 -0.008 0.000 1.075 100 Y CB 1.776 40.233 38.460 -0.006 0.000 1.214 100 Y HN 0.508 nan 8.280 nan 0.000 0.455 101 R N 3.167 123.745 120.500 0.129 0.000 2.198 101 R HA 0.391 4.729 4.340 -0.003 0.000 0.339 101 R C 0.515 176.863 176.300 0.080 0.000 1.020 101 R CA -0.002 56.140 56.100 0.069 0.000 0.864 101 R CB 0.192 30.510 30.300 0.030 0.000 1.105 101 R HN 0.916 nan 8.270 nan 0.000 0.463 102 I N 3.182 123.787 120.570 0.060 0.000 2.286 102 I HA -0.288 3.880 4.170 -0.003 0.000 0.248 102 I C 2.475 178.608 176.117 0.027 0.000 1.115 102 I CA 1.081 62.405 61.300 0.040 0.000 1.392 102 I CB -0.237 37.776 38.000 0.023 0.000 1.065 102 I HN 0.685 nan 8.210 nan 0.000 0.418 103 R N 0.884 121.397 120.500 0.022 0.000 2.103 103 R HA -0.218 4.121 4.340 -0.003 0.000 0.242 103 R C 2.192 178.502 176.300 0.017 0.000 1.142 103 R CA 2.351 58.459 56.100 0.014 0.000 0.960 103 R CB -0.220 30.086 30.300 0.009 0.000 0.858 103 R HN 0.507 nan 8.270 nan 0.000 0.439 104 T N -4.751 109.817 114.554 0.024 0.000 3.014 104 T HA 0.230 4.578 4.350 -0.003 0.000 0.250 104 T C 1.234 175.957 174.700 0.038 0.000 1.060 104 T CA 0.479 62.595 62.100 0.026 0.000 1.040 104 T CB 0.815 69.696 68.868 0.023 0.000 0.971 104 T HN 0.410 nan 8.240 nan 0.000 0.497 105 G N 1.257 110.090 108.800 0.055 0.000 2.153 105 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.252 105 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.252 105 G C -0.264 174.715 174.900 0.133 0.000 0.994 105 G CA 0.275 45.418 45.100 0.072 0.000 0.698 105 G HN 0.670 nan 8.290 nan 0.000 0.521 106 E N -0.155 120.119 120.200 0.123 0.000 2.227 106 E HA 0.534 4.882 4.350 -0.003 0.000 0.268 106 E C 0.257 176.905 176.600 0.079 0.000 0.990 106 E CA -0.736 55.728 56.400 0.106 0.000 0.856 106 E CB 1.415 31.139 29.700 0.041 0.000 1.159 106 E HN 0.360 nan 8.360 nan 0.000 0.401 107 E N 0.740 120.913 120.200 -0.045 0.000 2.342 107 E HA 0.134 4.482 4.350 -0.003 0.000 0.257 107 E C -0.955 175.536 176.600 -0.182 0.000 1.150 107 E CA -0.169 56.043 56.400 -0.313 0.000 0.926 107 E CB 0.860 30.322 29.700 -0.397 0.000 1.074 107 E HN 0.329 nan 8.360 nan 0.000 0.449 108 D N 0.000 120.274 120.400 -0.210 0.000 6.856 108 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 108 D CA 0.000 53.928 54.000 -0.120 0.000 0.868 108 D CB 0.000 40.745 40.800 -0.091 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683