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 1vfj_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLIVAIVRP EKLNEVLKAL FQAEVRGLTL SRVQGHXXXX XXXXXXXXXX DATA SEQUENCE XXXELHEKVR 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 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 K N 1.101 121.516 120.400 0.026 0.000 2.482 2 K HA 0.792 5.110 4.320 -0.003 0.000 0.257 2 K C -1.668 174.953 176.600 0.035 0.000 0.969 2 K CA -0.859 55.448 56.287 0.033 0.000 0.842 2 K CB 2.901 35.426 32.500 0.042 0.000 1.359 2 K HN 0.679 nan 8.250 nan 0.000 0.441 3 L N 2.377 123.624 121.223 0.040 0.000 2.319 3 L HA 0.512 4.850 4.340 -0.003 0.000 0.281 3 L C -0.975 175.932 176.870 0.062 0.000 1.005 3 L CA -0.333 54.533 54.840 0.043 0.000 0.828 3 L CB 0.807 42.886 42.059 0.035 0.000 1.227 3 L HN 0.519 nan 8.230 nan 0.000 0.415 4 I N 5.643 126.252 120.570 0.065 0.000 2.331 4 I HA 0.395 4.563 4.170 -0.003 0.000 0.292 4 I C -0.687 175.488 176.117 0.096 0.000 0.998 4 I CA -0.710 60.641 61.300 0.085 0.000 1.267 4 I CB 1.638 39.681 38.000 0.071 0.000 1.386 4 I HN 0.256 nan 8.210 nan 0.000 0.476 5 V N 6.194 126.196 119.914 0.147 0.000 2.378 5 V HA 0.702 4.821 4.120 -0.003 0.000 0.288 5 V C 0.044 176.267 176.094 0.216 0.000 1.016 5 V CA -0.432 61.966 62.300 0.162 0.000 0.840 5 V CB 1.416 33.331 31.823 0.154 0.000 0.994 5 V HN 0.828 nan 8.190 nan 0.000 0.431 6 A N 6.291 129.196 122.820 0.142 0.000 2.386 6 A HA 0.919 5.237 4.320 -0.003 0.000 0.311 6 A C -1.069 176.578 177.584 0.106 0.000 1.068 6 A CA -0.561 51.543 52.037 0.112 0.000 0.743 6 A CB 1.314 20.352 19.000 0.063 0.000 1.258 6 A HN 0.572 nan 8.150 nan 0.000 0.429 7 I N 3.112 123.742 120.570 0.100 0.000 2.362 7 I HA 0.516 4.684 4.170 -0.003 0.000 0.289 7 I C 0.077 176.230 176.117 0.060 0.000 0.994 7 I CA -0.475 60.880 61.300 0.091 0.000 1.158 7 I CB 0.841 38.912 38.000 0.118 0.000 1.315 7 I HN 0.582 nan 8.210 nan 0.000 0.451 8 V N 4.397 124.342 119.914 0.053 0.000 3.141 8 V HA 0.663 4.781 4.120 -0.003 0.000 0.312 8 V C -0.032 176.086 176.094 0.040 0.000 1.157 8 V CA -1.307 61.017 62.300 0.040 0.000 1.041 8 V CB 2.078 33.920 31.823 0.033 0.000 1.071 8 V HN 0.652 nan 8.190 nan 0.000 0.441 9 R N 1.747 122.265 120.500 0.030 0.000 2.543 9 R HA 0.324 4.662 4.340 -0.003 0.000 0.277 9 R C -1.873 174.442 176.300 0.024 0.000 1.074 9 R CA -1.155 54.961 56.100 0.026 0.000 1.076 9 R CB 0.708 31.015 30.300 0.012 0.000 0.993 9 R HN 0.559 nan 8.270 nan 0.000 0.459 10 P HA -0.253 nan 4.420 nan 0.000 0.216 10 P C 0.818 178.128 177.300 0.016 0.000 1.150 10 P CA 1.300 64.414 63.100 0.023 0.000 0.837 10 P CB 0.087 31.802 31.700 0.025 0.000 0.786 11 E N -0.038 120.169 120.200 0.012 0.000 2.333 11 E HA -0.180 4.168 4.350 -0.003 0.000 0.198 11 E C 1.007 177.611 176.600 0.008 0.000 1.007 11 E CA 0.996 57.401 56.400 0.007 0.000 0.845 11 E CB -0.441 29.260 29.700 0.002 0.000 0.766 11 E HN 0.136 nan 8.360 nan 0.000 0.507 12 K N 0.364 120.770 120.400 0.011 0.000 2.358 12 K HA 0.115 4.433 4.320 -0.003 0.000 0.197 12 K C 1.702 178.312 176.600 0.017 0.000 1.025 12 K CA -0.118 56.176 56.287 0.012 0.000 1.104 12 K CB 0.202 32.710 32.500 0.012 0.000 0.855 12 K HN 0.142 nan 8.250 nan 0.000 0.531 13 L N 2.006 123.240 121.223 0.018 0.000 2.012 13 L HA -0.149 4.190 4.340 -0.003 0.000 0.210 13 L C 1.560 178.442 176.870 0.019 0.000 1.073 13 L CA 1.791 56.644 54.840 0.021 0.000 0.748 13 L CB -0.485 41.586 42.059 0.020 0.000 0.891 13 L HN 0.130 nan 8.230 nan 0.000 0.431 14 N N -0.151 118.557 118.700 0.013 0.000 2.069 14 N HA -0.265 4.473 4.740 -0.003 0.000 0.191 14 N C 1.832 177.352 175.510 0.016 0.000 1.031 14 N CA 1.741 54.797 53.050 0.010 0.000 0.852 14 N CB -0.208 38.281 38.487 0.003 0.000 1.018 14 N HN 0.583 nan 8.380 nan 0.000 0.423 15 E N 0.741 120.952 120.200 0.018 0.000 2.110 15 E HA -0.105 4.243 4.350 -0.003 0.000 0.193 15 E C 1.856 178.476 176.600 0.033 0.000 0.988 15 E CA 0.721 57.134 56.400 0.023 0.000 0.804 15 E CB 0.203 29.914 29.700 0.018 0.000 0.745 15 E HN 0.020 nan 8.360 nan 0.000 0.458 16 V N 1.253 121.186 119.914 0.032 0.000 2.358 16 V HA -0.258 3.860 4.120 -0.003 0.000 0.246 16 V C 2.417 178.543 176.094 0.054 0.000 1.047 16 V CA 1.441 63.765 62.300 0.040 0.000 1.035 16 V CB -0.393 31.451 31.823 0.035 0.000 0.658 16 V HN 0.347 nan 8.190 nan 0.000 0.452 17 L N -0.574 120.679 121.223 0.051 0.000 2.083 17 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 17 L C 2.585 179.513 176.870 0.096 0.000 1.083 17 L CA 1.641 56.520 54.840 0.065 0.000 0.752 17 L CB -0.632 41.451 42.059 0.040 0.000 0.899 17 L HN 0.292 nan 8.230 nan 0.000 0.433 18 K N 0.159 120.603 120.400 0.073 0.000 2.057 18 K HA -0.151 4.167 4.320 -0.003 0.000 0.207 18 K C 2.252 178.940 176.600 0.146 0.000 1.049 18 K CA 1.416 57.762 56.287 0.099 0.000 0.931 18 K CB -0.268 32.266 32.500 0.056 0.000 0.714 18 K HN 0.282 nan 8.250 nan 0.000 0.440 19 A N 1.404 124.284 122.820 0.101 0.000 1.898 19 A HA -0.116 4.203 4.320 -0.003 0.000 0.216 19 A C 2.137 179.781 177.584 0.099 0.000 1.181 19 A CA 1.168 53.258 52.037 0.088 0.000 0.620 19 A CB -0.597 18.438 19.000 0.058 0.000 0.819 19 A HN 0.144 nan 8.150 nan 0.000 0.442 20 L N -2.040 119.248 121.223 0.109 0.000 2.046 20 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 20 L C 2.484 179.430 176.870 0.126 0.000 1.077 20 L CA 1.767 56.672 54.840 0.107 0.000 0.747 20 L CB -0.528 41.593 42.059 0.103 0.000 0.896 20 L HN 0.542 nan 8.230 nan 0.000 0.432 21 F N 0.422 120.392 119.950 0.034 0.000 2.171 21 F HA -0.226 4.299 4.527 -0.003 0.000 0.300 21 F C 2.640 178.463 175.800 0.039 0.000 1.090 21 F CA 1.354 59.373 58.000 0.031 0.000 1.293 21 F CB -0.112 38.900 39.000 0.021 0.000 1.013 21 F HN 0.054 nan 8.300 nan 0.000 0.486 22 Q N 0.273 120.134 119.800 0.101 0.000 2.291 22 Q HA -0.024 4.315 4.340 -0.003 0.000 0.205 22 Q C 2.026 177.988 176.000 -0.063 0.000 0.970 22 Q CA 1.110 56.916 55.803 0.005 0.000 0.876 22 Q CB -0.610 28.182 28.738 0.090 0.000 0.935 22 Q HN 0.539 nan 8.270 nan 0.000 0.455 23 A N 0.123 122.928 122.820 -0.025 0.000 2.275 23 A HA 0.074 4.392 4.320 -0.003 0.000 0.212 23 A C 0.289 177.912 177.584 0.065 0.000 1.201 23 A CA 0.168 52.214 52.037 0.015 0.000 0.843 23 A CB 0.101 19.134 19.000 0.054 0.000 0.873 23 A HN 0.392 nan 8.150 nan 0.000 0.492 24 E N -1.928 118.228 120.200 -0.072 0.000 3.547 24 E HA -0.133 4.216 4.350 -0.003 0.000 0.309 24 E C -0.685 175.885 176.600 -0.051 0.000 0.855 24 E CA 0.570 56.927 56.400 -0.073 0.000 1.122 24 E CB -1.849 27.931 29.700 0.133 0.000 1.569 24 E HN 0.299 nan 8.360 nan 0.000 0.429 25 V N 1.062 120.970 119.914 -0.010 0.000 2.318 25 V HA 0.216 4.334 4.120 -0.003 0.000 0.271 25 V C 1.053 177.149 176.094 0.003 0.000 1.030 25 V CA 0.075 62.365 62.300 -0.018 0.000 0.844 25 V CB 1.187 33.053 31.823 0.072 0.000 1.015 25 V HN 0.203 nan 8.190 nan 0.000 0.460 26 R N 3.050 123.534 120.500 -0.028 0.000 2.140 26 R HA 0.267 4.605 4.340 -0.003 0.000 0.200 26 R C 1.307 177.628 176.300 0.036 0.000 1.069 26 R CA 0.458 56.586 56.100 0.047 0.000 1.088 26 R CB 0.181 30.511 30.300 0.049 0.000 1.012 26 R HN 0.687 nan 8.270 nan 0.000 0.500 27 G N 2.485 111.282 108.800 -0.005 0.000 2.349 27 G HA2 0.489 4.447 3.960 -0.003 0.000 0.281 27 G HA3 0.489 4.447 3.960 -0.003 0.000 0.281 27 G C -0.560 174.345 174.900 0.007 0.000 1.182 27 G CA -0.159 44.941 45.100 0.001 0.000 0.899 27 G HN 0.119 nan 8.290 nan 0.000 0.455 28 L N 0.044 121.278 121.223 0.019 0.000 2.838 28 L HA 0.921 5.259 4.340 -0.003 0.000 0.266 28 L C -0.194 176.690 176.870 0.023 0.000 1.040 28 L CA -1.043 53.811 54.840 0.023 0.000 0.906 28 L CB 1.506 43.585 42.059 0.032 0.000 1.501 28 L HN 0.580 nan 8.230 nan 0.000 0.407 29 T N -0.386 114.182 114.554 0.024 0.000 2.906 29 T HA 0.935 5.284 4.350 -0.003 0.000 0.295 29 T C -0.799 173.917 174.700 0.026 0.000 1.075 29 T CA -0.479 61.634 62.100 0.022 0.000 1.005 29 T CB 1.834 70.713 68.868 0.019 0.000 1.136 29 T HN 1.542 nan 8.240 nan 0.000 0.498 30 L N -1.501 119.736 121.223 0.023 0.000 2.568 30 L HA 0.998 5.336 4.340 -0.003 0.000 0.257 30 L C -0.725 176.158 176.870 0.022 0.000 1.024 30 L CA -0.903 53.952 54.840 0.026 0.000 0.854 30 L CB 1.766 43.842 42.059 0.028 0.000 1.460 30 L HN 1.150 nan 8.230 nan 0.000 0.409 31 S N -1.002 114.713 115.700 0.024 0.000 2.567 31 S HA 0.719 5.187 4.470 -0.003 0.000 0.270 31 S C -1.029 173.585 174.600 0.024 0.000 1.152 31 S CA -1.189 57.023 58.200 0.021 0.000 0.835 31 S CB 1.511 64.721 63.200 0.017 0.000 1.115 31 S HN 0.825 nan 8.310 nan 0.000 0.459 32 R N 0.568 121.081 120.500 0.022 0.000 2.438 32 R HA 0.671 5.009 4.340 -0.003 0.000 0.287 32 R C -0.002 176.313 176.300 0.025 0.000 1.077 32 R CA -0.331 55.784 56.100 0.025 0.000 1.034 32 R CB 1.106 31.420 30.300 0.023 0.000 0.993 32 R HN 0.738 nan 8.270 nan 0.000 0.459 33 V N -0.606 119.327 119.914 0.032 0.000 3.160 33 V HA 0.456 4.574 4.120 -0.003 0.000 0.310 33 V C -1.000 175.116 176.094 0.037 0.000 1.181 33 V CA -1.234 61.084 62.300 0.030 0.000 1.047 33 V CB 2.257 34.099 31.823 0.032 0.000 1.068 33 V HN 0.664 nan 8.190 nan 0.000 0.441 34 Q N 0.779 120.598 119.800 0.030 0.000 2.271 34 Q HA 0.720 5.058 4.340 -0.003 0.000 0.258 34 Q C -0.029 175.997 176.000 0.044 0.000 0.936 34 Q CA -0.130 55.693 55.803 0.033 0.000 0.909 34 Q CB 2.033 30.778 28.738 0.013 0.000 1.253 34 Q HN 1.168 nan 8.270 nan 0.000 0.440 35 G N 0.799 109.642 108.800 0.073 0.000 2.473 35 G HA2 0.463 4.421 3.960 -0.003 0.000 0.321 35 G HA3 0.463 4.421 3.960 -0.003 0.000 0.321 35 G C -0.940 174.052 174.900 0.154 0.000 1.200 35 G CA -0.058 45.104 45.100 0.103 0.000 0.963 35 G HN 0.641 nan 8.290 nan 0.000 0.483 55 L N 1.761 122.770 121.223 -0.357 0.000 2.365 55 L HA 0.573 4.911 4.340 -0.003 0.000 0.273 55 L C -0.683 175.930 176.870 -0.428 0.000 1.000 55 L CA -0.919 53.751 54.840 -0.283 0.000 0.819 55 L CB 1.295 43.292 42.059 -0.103 0.000 1.284 55 L HN 0.393 nan 8.230 nan 0.000 0.418 56 H N 1.118 120.217 119.070 0.048 0.000 2.622 56 H HA 0.246 4.800 4.556 -0.003 0.000 0.363 56 H C -0.683 174.668 175.328 0.037 0.000 1.151 56 H CA -0.838 55.230 56.048 0.034 0.000 1.184 56 H CB 2.047 31.826 29.762 0.027 0.000 1.643 56 H HN 0.626 nan 8.280 nan 0.000 0.531 57 E N 2.691 122.977 120.200 0.144 0.000 2.376 57 E HA 0.216 4.564 4.350 -0.003 0.000 0.266 57 E C -0.493 176.160 176.600 0.088 0.000 1.009 57 E CA -0.343 56.111 56.400 0.089 0.000 0.902 57 E CB 0.924 30.662 29.700 0.063 0.000 0.972 57 E HN 0.274 nan 8.360 nan 0.000 0.439 58 K N 2.189 122.633 120.400 0.073 0.000 2.409 58 K HA 0.519 4.837 4.320 -0.003 0.000 0.252 58 K C -1.090 175.541 176.600 0.053 0.000 1.036 58 K CA -1.148 55.180 56.287 0.067 0.000 0.871 58 K CB 2.312 34.859 32.500 0.079 0.000 1.374 58 K HN 0.413 nan 8.250 nan 0.000 0.459 59 V N 1.399 121.342 119.914 0.049 0.000 2.448 59 V HA 0.422 4.540 4.120 -0.003 0.000 0.295 59 V C -0.129 175.994 176.094 0.050 0.000 1.025 59 V CA -0.896 61.429 62.300 0.043 0.000 0.859 59 V CB 1.738 33.583 31.823 0.037 0.000 0.988 59 V HN 0.568 nan 8.190 nan 0.000 0.431 60 R N 4.359 124.887 120.500 0.048 0.000 2.255 60 R HA 0.679 5.017 4.340 -0.003 0.000 0.326 60 R C -1.617 174.712 176.300 0.049 0.000 0.986 60 R CA -0.560 55.573 56.100 0.055 0.000 0.847 60 R CB 0.884 31.212 30.300 0.048 0.000 1.111 60 R HN 0.599 nan 8.270 nan 0.000 0.452 61 L N 2.956 124.212 121.223 0.056 0.000 2.325 61 L HA 0.465 4.803 4.340 -0.003 0.000 0.278 61 L C -0.288 176.615 176.870 0.055 0.000 1.023 61 L CA -0.316 54.554 54.840 0.050 0.000 0.811 61 L CB 1.833 43.923 42.059 0.050 0.000 1.249 61 L HN 0.633 nan 8.230 nan 0.000 0.431 62 E N 3.220 123.447 120.200 0.045 0.000 2.244 62 E HA 0.603 4.951 4.350 -0.003 0.000 0.260 62 E C -1.606 175.017 176.600 0.038 0.000 0.884 62 E CA -0.376 56.050 56.400 0.043 0.000 0.777 62 E CB 1.177 30.896 29.700 0.033 0.000 1.197 62 E HN 0.503 nan 8.360 nan 0.000 0.416 63 I N 3.449 124.044 120.570 0.042 0.000 2.478 63 I HA 0.415 4.583 4.170 -0.003 0.000 0.287 63 I C 0.290 176.425 176.117 0.030 0.000 1.042 63 I CA -1.031 60.289 61.300 0.034 0.000 1.067 63 I CB 2.111 40.136 38.000 0.042 0.000 1.233 63 I HN 0.567 nan 8.210 nan 0.000 0.431 64 G N 5.946 114.755 108.800 0.015 0.000 2.320 64 G HA2 0.596 4.554 3.960 -0.003 0.000 0.300 64 G HA3 0.596 4.554 3.960 -0.003 0.000 0.300 64 G C -0.403 174.494 174.900 -0.004 0.000 1.126 64 G CA -0.351 44.755 45.100 0.010 0.000 0.896 64 G HN 0.512 nan 8.290 nan 0.000 0.436 65 V N 0.264 120.186 119.914 0.014 0.000 2.962 65 V HA 0.865 4.983 4.120 -0.003 0.000 0.313 65 V C 0.289 176.407 176.094 0.039 0.000 1.099 65 V CA -0.794 61.516 62.300 0.016 0.000 0.971 65 V CB 1.360 33.233 31.823 0.083 0.000 1.028 65 V HN 0.965 nan 8.190 nan 0.000 0.430 66 S N 1.043 116.773 115.700 0.050 0.000 2.614 66 S HA 0.322 4.790 4.470 -0.003 0.000 0.265 66 S C 0.815 175.499 174.600 0.139 0.000 1.303 66 S CA -0.162 58.087 58.200 0.081 0.000 1.000 66 S CB 0.921 64.174 63.200 0.088 0.000 0.935 66 S HN 0.824 nan 8.310 nan 0.000 0.551 67 E N 1.078 121.334 120.200 0.093 0.000 2.097 67 E HA -0.108 4.240 4.350 -0.003 0.000 0.196 67 E C -0.628 176.014 176.600 0.070 0.000 1.000 67 E CA 1.518 57.960 56.400 0.070 0.000 0.804 67 E CB -2.168 27.556 29.700 0.039 0.000 0.740 67 E HN 0.610 nan 8.360 nan 0.000 0.454 68 P HA -0.062 nan 4.420 nan 0.000 0.226 68 P C 0.779 177.990 177.300 -0.147 0.000 1.153 68 P CA 0.817 63.897 63.100 -0.033 0.000 0.777 68 P CB -0.113 31.562 31.700 -0.041 0.000 0.794 69 F N -2.139 117.803 119.950 -0.012 0.000 2.727 69 F HA 0.036 4.561 4.527 -0.003 0.000 0.302 69 F C 2.007 177.802 175.800 -0.007 0.000 1.097 69 F CA 0.158 58.150 58.000 -0.012 0.000 1.330 69 F CB -0.668 38.323 39.000 -0.014 0.000 1.084 69 F HN -0.297 nan 8.300 nan 0.000 0.578 70 V N 0.026 120.010 119.914 0.116 0.000 2.237 70 V HA -0.282 3.837 4.120 -0.003 0.000 0.245 70 V C 2.698 178.815 176.094 0.038 0.000 1.046 70 V CA 1.677 64.021 62.300 0.074 0.000 1.007 70 V CB -0.374 31.479 31.823 0.049 0.000 0.638 70 V HN 0.153 nan 8.190 nan 0.000 0.445 71 K N -0.259 120.142 120.400 0.001 0.000 2.009 71 K HA -0.150 4.168 4.320 -0.003 0.000 0.210 71 K C 0.311 176.899 176.600 -0.020 0.000 1.049 71 K CA 2.053 58.329 56.287 -0.018 0.000 0.929 71 K CB -1.662 30.814 32.500 -0.040 0.000 0.714 71 K HN 0.391 nan 8.250 nan 0.000 0.440 72 P HA -0.079 nan 4.420 nan 0.000 0.216 72 P C 1.189 178.503 177.300 0.023 0.000 1.150 72 P CA 1.485 64.563 63.100 -0.037 0.000 0.837 72 P CB -0.066 31.571 31.700 -0.105 0.000 0.786 73 T N -0.832 113.760 114.554 0.062 0.000 2.737 73 T HA -0.089 4.259 4.350 -0.003 0.000 0.265 73 T C 1.872 176.599 174.700 0.045 0.000 1.038 73 T CA 1.200 63.345 62.100 0.076 0.000 1.144 73 T CB -1.059 67.869 68.868 0.099 0.000 0.866 73 T HN -0.125 nan 8.240 nan 0.000 0.434 74 V N 1.680 121.613 119.914 0.032 0.000 2.287 74 V HA -0.197 3.922 4.120 -0.003 0.000 0.248 74 V C 2.525 178.622 176.094 0.006 0.000 1.053 74 V CA 1.773 64.082 62.300 0.015 0.000 1.027 74 V CB -0.603 31.222 31.823 0.004 0.000 0.646 74 V HN 0.555 nan 8.190 nan 0.000 0.447 75 E N 0.129 120.331 120.200 0.003 0.000 2.077 75 E HA -0.197 4.151 4.350 -0.003 0.000 0.193 75 E C 2.331 178.935 176.600 0.006 0.000 0.989 75 E CA 1.245 57.644 56.400 -0.002 0.000 0.800 75 E CB -0.353 29.341 29.700 -0.010 0.000 0.746 75 E HN 0.607 nan 8.360 nan 0.000 0.452 76 A N 1.285 124.114 122.820 0.016 0.000 1.908 76 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 76 A C 2.176 179.775 177.584 0.025 0.000 1.181 76 A CA 1.281 53.333 52.037 0.025 0.000 0.627 76 A CB -0.598 18.427 19.000 0.041 0.000 0.818 76 A HN 0.148 nan 8.150 nan 0.000 0.445 77 I N -0.579 120.005 120.570 0.024 0.000 2.286 77 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 77 I C 2.338 178.461 176.117 0.009 0.000 1.104 77 I CA 0.835 62.148 61.300 0.021 0.000 1.397 77 I CB -0.351 37.662 38.000 0.022 0.000 1.072 77 I HN 0.267 nan 8.210 nan 0.000 0.417 78 L N 0.642 121.866 121.223 0.001 0.000 2.042 78 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 78 L C 2.567 179.435 176.870 -0.002 0.000 1.076 78 L CA 1.653 56.489 54.840 -0.006 0.000 0.749 78 L CB -0.549 41.503 42.059 -0.012 0.000 0.893 78 L HN 0.210 nan 8.230 nan 0.000 0.432 79 K N -0.248 120.153 120.400 0.002 0.000 2.062 79 K HA -0.038 4.281 4.320 -0.003 0.000 0.205 79 K C 2.175 178.779 176.600 0.007 0.000 1.051 79 K CA 1.208 57.497 56.287 0.003 0.000 0.941 79 K CB -0.160 32.342 32.500 0.004 0.000 0.719 79 K HN 0.249 nan 8.250 nan 0.000 0.440 80 A N 1.150 123.977 122.820 0.013 0.000 2.016 80 A HA 0.081 4.400 4.320 -0.003 0.000 0.217 80 A C 2.188 179.780 177.584 0.013 0.000 1.162 80 A CA 1.320 53.366 52.037 0.016 0.000 0.662 80 A CB -0.255 18.760 19.000 0.025 0.000 0.812 80 A HN 0.283 nan 8.150 nan 0.000 0.450 81 A N -0.656 122.170 122.820 0.011 0.000 2.132 81 A HA 0.178 4.497 4.320 -0.003 0.000 0.213 81 A C 1.425 179.011 177.584 0.004 0.000 1.154 81 A CA 0.113 52.156 52.037 0.010 0.000 0.753 81 A CB -0.240 18.766 19.000 0.011 0.000 0.826 81 A HN 0.455 nan 8.150 nan 0.000 0.469 82 R N 0.644 121.145 120.500 0.001 0.000 2.537 82 R HA 0.205 4.543 4.340 -0.003 0.000 0.280 82 R C 1.061 177.359 176.300 -0.003 0.000 1.058 82 R CA 1.031 57.129 56.100 -0.002 0.000 1.057 82 R CB 0.476 30.773 30.300 -0.004 0.000 0.973 82 R HN 0.353 nan 8.270 nan 0.000 0.438 83 T N -0.118 114.433 114.554 -0.006 0.000 2.964 83 T HA 0.244 4.592 4.350 -0.003 0.000 0.250 83 T C 1.215 175.910 174.700 -0.010 0.000 0.982 83 T CA 0.465 62.560 62.100 -0.008 0.000 0.959 83 T CB 0.635 69.496 68.868 -0.012 0.000 1.141 83 T HN 0.760 nan 8.240 nan 0.000 0.494 84 G N 1.176 109.970 108.800 -0.010 0.000 2.213 84 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.226 84 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.226 84 G C -0.183 174.709 174.900 -0.013 0.000 0.992 84 G CA -0.060 45.034 45.100 -0.010 0.000 0.632 84 G HN 0.594 nan 8.290 nan 0.000 0.511 85 E N 0.584 120.774 120.200 -0.017 0.000 2.277 85 E HA 0.532 4.880 4.350 -0.003 0.000 0.274 85 E C 0.737 177.323 176.600 -0.022 0.000 1.022 85 E CA -0.704 55.681 56.400 -0.024 0.000 0.853 85 E CB 2.015 31.695 29.700 -0.034 0.000 1.086 85 E HN 0.178 nan 8.360 nan 0.000 0.397 86 V N 1.391 121.290 119.914 -0.024 0.000 2.694 86 V HA 0.209 4.327 4.120 -0.003 0.000 0.306 86 V C 1.388 177.469 176.094 -0.021 0.000 1.054 86 V CA 1.779 64.069 62.300 -0.016 0.000 1.161 86 V CB 0.315 32.125 31.823 -0.022 0.000 0.916 86 V HN 0.998 nan 8.190 nan 0.000 0.490 87 G N 3.608 112.417 108.800 0.015 0.000 2.138 87 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.193 87 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.193 87 G C 0.309 175.226 174.900 0.028 0.000 0.998 87 G CA 0.147 45.268 45.100 0.035 0.000 0.668 87 G HN 0.708 nan 8.290 nan 0.000 0.516 88 D N 0.523 120.933 120.400 0.017 0.000 2.269 88 D HA 0.382 5.020 4.640 -0.003 0.000 0.208 88 D C 1.757 178.069 176.300 0.020 0.000 0.963 88 D CA 2.440 56.447 54.000 0.011 0.000 0.864 88 D CB 0.104 40.905 40.800 0.001 0.000 0.936 88 D HN 1.676 nan 8.370 nan 0.000 0.505 89 G N -0.521 108.296 108.800 0.029 0.000 2.434 89 G HA2 -0.073 3.886 3.960 -0.003 0.000 0.671 89 G HA3 -0.073 3.886 3.960 -0.003 0.000 0.671 89 G C -0.958 173.934 174.900 -0.015 0.000 1.280 89 G CA -0.818 44.299 45.100 0.028 0.000 0.975 89 G HN 0.110 nan 8.290 nan 0.000 0.510 90 K N -1.121 119.256 120.400 -0.039 0.000 2.509 90 K HA 0.739 5.057 4.320 -0.003 0.000 0.266 90 K C -1.023 175.456 176.600 -0.202 0.000 0.987 90 K CA -0.891 55.294 56.287 -0.171 0.000 0.868 90 K CB 2.445 34.774 32.500 -0.285 0.000 1.421 90 K HN 0.494 nan 8.250 nan 0.000 0.444 91 I N 1.948 122.312 120.570 -0.343 0.000 2.499 91 I HA 0.374 4.542 4.170 -0.003 0.000 0.288 91 I C -1.256 174.630 176.117 -0.386 0.000 1.048 91 I CA -0.663 60.502 61.300 -0.225 0.000 1.062 91 I CB 1.142 39.081 38.000 -0.101 0.000 1.238 91 I HN 0.357 nan 8.210 nan 0.000 0.426 92 F N 5.271 125.229 119.950 0.014 0.000 2.469 92 F HA 0.569 5.095 4.527 -0.001 0.000 0.332 92 F C -0.020 175.788 175.800 0.013 0.000 1.103 92 F CA -0.988 57.019 58.000 0.011 0.000 0.979 92 F CB 1.894 40.900 39.000 0.009 0.000 1.137 92 F HN -0.025 nan 8.300 nan 0.000 0.463 93 V N 5.138 125.157 119.914 0.176 0.000 2.357 93 V HA 0.431 4.549 4.120 -0.003 0.000 0.284 93 V C -0.253 175.906 176.094 0.109 0.000 1.018 93 V CA -0.654 61.714 62.300 0.112 0.000 0.841 93 V CB 1.263 33.125 31.823 0.066 0.000 0.991 93 V HN 0.543 nan 8.190 nan 0.000 0.437 94 L N 7.378 128.654 121.223 0.089 0.000 2.334 94 L HA 0.614 4.952 4.340 -0.003 0.000 0.273 94 L C -2.270 174.626 176.870 0.042 0.000 1.013 94 L CA -1.981 52.896 54.840 0.061 0.000 0.816 94 L CB 2.353 44.438 42.059 0.042 0.000 1.278 94 L HN 0.379 nan 8.230 nan 0.000 0.431 95 P HA 0.151 nan 4.420 nan 0.000 0.275 95 P C -0.989 176.323 177.300 0.019 0.000 1.228 95 P CA -0.217 62.898 63.100 0.024 0.000 0.786 95 P CB 1.673 33.385 31.700 0.020 0.000 0.927 96 V N 3.444 123.367 119.914 0.015 0.000 2.531 96 V HA 0.147 4.265 4.120 -0.003 0.000 0.301 96 V C 1.362 177.458 176.094 0.004 0.000 1.034 96 V CA -0.303 62.004 62.300 0.011 0.000 0.865 96 V CB 1.604 33.432 31.823 0.009 0.000 0.995 96 V HN 0.545 nan 8.190 nan 0.000 0.424 97 E N 2.726 122.931 120.200 0.008 0.000 2.076 97 E HA 0.063 4.412 4.350 -0.003 0.000 0.190 97 E C 0.010 176.597 176.600 -0.020 0.000 0.979 97 E CA 0.805 57.206 56.400 0.002 0.000 0.807 97 E CB 0.393 30.102 29.700 0.016 0.000 0.761 97 E HN 0.544 nan 8.360 nan 0.000 0.454 98 K N 0.168 120.554 120.400 -0.024 0.000 2.532 98 K HA 0.483 4.801 4.320 -0.003 0.000 0.265 98 K C -1.456 175.077 176.600 -0.113 0.000 0.948 98 K CA -0.512 55.706 56.287 -0.114 0.000 0.842 98 K CB 3.218 35.635 32.500 -0.139 0.000 1.392 98 K HN -0.208 nan 8.250 nan 0.000 0.436 99 V N 2.303 122.078 119.914 -0.232 0.000 2.638 99 V HA 0.426 4.544 4.120 -0.003 0.000 0.306 99 V C -1.555 174.382 176.094 -0.263 0.000 1.052 99 V CA -0.896 61.329 62.300 -0.124 0.000 0.885 99 V CB 1.278 33.062 31.823 -0.064 0.000 0.999 99 V HN 0.615 nan 8.190 nan 0.000 0.424 100 Y N 2.585 122.883 120.300 -0.004 0.000 2.409 100 Y HA 0.623 5.171 4.550 -0.002 0.000 0.339 100 Y C 0.388 176.284 175.900 -0.007 0.000 1.033 100 Y CA -0.684 57.413 58.100 -0.005 0.000 1.094 100 Y CB 1.728 40.185 38.460 -0.004 0.000 1.210 100 Y HN 0.530 nan 8.280 nan 0.000 0.456 101 R N 3.567 124.146 120.500 0.131 0.000 2.207 101 R HA 0.374 4.712 4.340 -0.003 0.000 0.334 101 R C 0.428 176.778 176.300 0.083 0.000 1.013 101 R CA -0.044 56.101 56.100 0.074 0.000 0.858 101 R CB 0.251 30.572 30.300 0.035 0.000 1.094 101 R HN 0.944 nan 8.270 nan 0.000 0.457 102 I N 3.531 124.138 120.570 0.061 0.000 2.286 102 I HA -0.291 3.877 4.170 -0.003 0.000 0.248 102 I C 2.471 178.606 176.117 0.029 0.000 1.115 102 I CA 1.147 62.471 61.300 0.041 0.000 1.392 102 I CB -0.249 37.765 38.000 0.023 0.000 1.065 102 I HN 0.713 nan 8.210 nan 0.000 0.418 103 R N 0.910 121.425 120.500 0.025 0.000 2.103 103 R HA -0.222 4.116 4.340 -0.003 0.000 0.242 103 R C 2.201 178.513 176.300 0.020 0.000 1.142 103 R CA 2.352 58.463 56.100 0.018 0.000 0.960 103 R CB -0.255 30.053 30.300 0.014 0.000 0.858 103 R HN 0.507 nan 8.270 nan 0.000 0.439 104 T N -4.425 110.147 114.554 0.029 0.000 3.037 104 T HA 0.217 4.565 4.350 -0.003 0.000 0.251 104 T C 1.287 176.012 174.700 0.041 0.000 1.079 104 T CA 0.458 62.576 62.100 0.030 0.000 1.067 104 T CB 0.639 69.525 68.868 0.030 0.000 0.948 104 T HN 0.425 nan 8.240 nan 0.000 0.496 105 G N 1.181 110.014 108.800 0.054 0.000 2.153 105 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.252 105 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.252 105 G C -0.281 174.690 174.900 0.119 0.000 0.994 105 G CA 0.381 45.517 45.100 0.060 0.000 0.698 105 G HN 0.689 nan 8.290 nan 0.000 0.521 106 E N -0.296 119.992 120.200 0.146 0.000 2.392 106 E HA 0.461 4.809 4.350 -0.003 0.000 0.269 106 E C 0.014 176.691 176.600 0.127 0.000 0.924 106 E CA -1.029 55.468 56.400 0.162 0.000 0.784 106 E CB 1.472 31.214 29.700 0.070 0.000 1.292 106 E HN 0.432 nan 8.360 nan 0.000 0.447 107 E N 0.821 121.001 120.200 -0.033 0.000 2.428 107 E HA 0.036 4.384 4.350 -0.003 0.000 0.257 107 E C -0.507 176.011 176.600 -0.138 0.000 1.197 107 E CA 0.314 56.538 56.400 -0.293 0.000 0.974 107 E CB 0.459 29.943 29.700 -0.360 0.000 0.976 107 E HN 0.292 nan 8.360 nan 0.000 0.463 108 D N 0.000 120.305 120.400 -0.158 0.000 6.856 108 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 108 D CA 0.000 53.947 54.000 -0.088 0.000 0.868 108 D CB 0.000 40.764 40.800 -0.061 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683