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 1f36_1_B DATA FIRST_RESID 10 DATA SEQUENCE VLTVSTVNSQ DQVTQKPLRD SVKQALENYF AQLNGQDVND LYELVLAEVE DATA SEQUENCE QPLLDMVMQY TRGNQTRAAL MMGINRGTLR KKLKKYGMN 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.085 176.094 -0.015 0.000 1.182 10 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 10 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 11 L N -0.266 120.946 121.223 -0.017 0.000 3.546 11 L HA -0.153 nan 4.340 nan 0.000 0.668 11 L C -1.556 175.305 176.870 -0.015 0.000 1.139 11 L CA 0.341 55.171 54.840 -0.017 0.000 1.122 11 L CB -0.422 41.627 42.059 -0.017 0.000 1.545 11 L HN 0.277 8.495 8.230 -0.020 0.000 0.851 12 T N 0.011 114.556 114.554 -0.014 0.000 2.971 12 T HA 0.483 nan 4.350 nan 0.000 0.304 12 T C -0.930 173.763 174.700 -0.011 0.000 1.038 12 T CA -0.642 61.451 62.100 -0.012 0.000 1.007 12 T CB 2.201 71.063 68.868 -0.011 0.000 1.055 12 T HN -0.528 7.702 8.240 -0.015 0.000 0.451 13 V N 2.326 122.234 119.914 -0.010 0.000 2.686 13 V HA 0.619 nan 4.120 nan 0.000 0.295 13 V C -1.397 174.693 176.094 -0.007 0.000 1.057 13 V CA -3.165 59.130 62.300 -0.009 0.000 1.012 13 V CB 1.834 33.652 31.823 -0.009 0.000 1.006 13 V HN 0.615 8.799 8.190 -0.011 0.000 0.477 14 S N 1.070 116.767 115.700 -0.006 0.000 2.525 14 S HA 0.797 nan 4.470 nan 0.000 0.290 14 S C -0.570 174.028 174.600 -0.004 0.000 1.152 14 S CA -1.043 57.154 58.200 -0.005 0.000 1.072 14 S CB 1.496 64.694 63.200 -0.004 0.000 1.027 14 S HN -0.009 8.298 8.310 -0.005 0.000 0.500 15 T N -2.678 111.874 114.554 -0.004 0.000 2.865 15 T HA 0.389 nan 4.350 nan 0.000 0.294 15 T C -2.150 172.548 174.700 -0.003 0.000 1.119 15 T CA -1.410 60.688 62.100 -0.003 0.000 1.007 15 T CB 2.551 71.416 68.868 -0.004 0.000 1.225 15 T HN 0.791 8.920 8.240 -0.004 0.108 0.515 16 V N -5.066 114.846 119.914 -0.002 0.000 2.581 16 V HA 0.777 nan 4.120 nan 0.000 0.303 16 V C -1.651 174.442 176.094 -0.002 0.000 1.041 16 V CA -3.193 59.106 62.300 -0.002 0.000 0.907 16 V CB 1.725 33.547 31.823 -0.001 0.000 0.994 16 V HN 0.187 8.376 8.190 -0.002 0.000 0.442 17 N N 5.198 123.897 118.700 -0.002 0.000 2.989 17 N HA 0.406 nan 4.740 nan 0.000 0.338 17 N C 0.611 176.120 175.510 -0.001 0.000 1.369 17 N CA -1.506 51.543 53.050 -0.002 0.000 0.794 17 N CB 1.724 40.210 38.487 -0.002 0.000 1.359 17 N HN 0.120 8.499 8.380 -0.002 0.000 0.609 18 S N -2.444 113.255 115.700 -0.001 0.000 2.423 18 S HA -0.167 nan 4.470 nan 0.000 0.231 18 S C 0.931 175.530 174.600 -0.001 0.000 1.014 18 S CA 2.877 61.077 58.200 -0.001 0.000 0.965 18 S CB -0.085 63.114 63.200 -0.001 0.000 0.785 18 S HN 0.169 8.478 8.310 -0.002 0.000 0.495 19 Q N -0.220 119.580 119.800 -0.001 0.000 2.444 19 Q HA 0.003 nan 4.340 nan 0.000 0.206 19 Q C -0.881 175.119 176.000 -0.001 0.000 0.948 19 Q CA 0.362 56.164 55.803 -0.001 0.000 0.946 19 Q CB -0.009 28.728 28.738 -0.001 0.000 1.027 19 Q HN -0.435 7.969 8.270 -0.001 -0.135 0.513 20 D N -4.020 116.380 120.400 -0.001 0.000 2.988 20 D HA -0.357 nan 4.640 nan 0.000 0.221 20 D C -1.560 174.739 176.300 -0.001 0.000 1.122 20 D CA 1.255 55.255 54.000 -0.001 0.000 0.821 20 D CB -1.646 39.153 40.800 -0.001 0.000 1.098 20 D HN -0.062 8.083 8.370 -0.001 0.224 0.433 21 Q N -5.642 114.158 119.800 -0.001 0.000 2.337 21 Q HA 0.337 nan 4.340 nan 0.000 0.266 21 Q C -0.678 175.321 176.000 -0.002 0.000 1.023 21 Q CA -1.739 54.063 55.803 -0.002 0.000 0.829 21 Q CB 2.302 31.039 28.738 -0.002 0.000 1.306 21 Q HN -0.459 8.079 8.270 -0.002 -0.269 0.449 22 V N 3.351 123.264 119.914 -0.002 0.000 2.585 22 V HA 0.250 nan 4.120 nan 0.000 0.296 22 V C -0.247 175.846 176.094 -0.003 0.000 1.035 22 V CA 1.150 63.449 62.300 -0.002 0.000 1.084 22 V CB -0.771 31.051 31.823 -0.002 0.000 0.953 22 V HN 0.451 8.640 8.190 -0.002 0.000 0.483 23 T N 8.497 123.049 114.554 -0.003 0.000 2.868 23 T HA 0.310 nan 4.350 nan 0.000 0.306 23 T C -2.522 172.175 174.700 -0.004 0.000 1.224 23 T CA -1.020 61.078 62.100 -0.004 0.000 1.012 23 T CB 2.646 71.512 68.868 -0.004 0.000 1.221 23 T HN 0.972 9.116 8.240 -0.003 0.094 0.499 24 Q N 3.395 123.192 119.800 -0.005 0.000 2.400 24 Q HA 0.416 nan 4.340 nan 0.000 0.255 24 Q C -1.243 174.753 176.000 -0.007 0.000 1.008 24 Q CA -1.275 54.525 55.803 -0.006 0.000 0.841 24 Q CB 1.231 29.965 28.738 -0.007 0.000 1.220 24 Q HN 0.226 8.493 8.270 -0.005 0.000 0.474 25 K N 7.204 127.600 120.400 -0.007 0.000 2.227 25 K HA 0.451 nan 4.320 nan 0.000 0.280 25 K C -2.027 174.567 176.600 -0.009 0.000 1.041 25 K CA -2.741 53.541 56.287 -0.008 0.000 0.905 25 K CB 1.665 34.161 32.500 -0.008 0.000 1.068 25 K HN 0.816 9.062 8.250 -0.007 0.000 0.470 26 P HA 0.058 nan 4.420 nan 0.000 0.271 26 P C -0.259 177.033 177.300 -0.013 0.000 1.216 26 P CA -0.489 62.604 63.100 -0.011 0.000 0.776 26 P CB 0.689 32.383 31.700 -0.010 0.000 0.881 27 L N 2.669 123.884 121.223 -0.014 0.000 2.191 27 L HA -0.346 nan 4.340 nan 0.000 0.212 27 L C 1.134 177.993 176.870 -0.018 0.000 1.103 27 L CA 2.843 57.672 54.840 -0.017 0.000 0.769 27 L CB 0.067 42.115 42.059 -0.019 0.000 0.908 27 L HN 0.345 8.567 8.230 -0.014 0.000 0.438 28 R N -2.780 117.711 120.500 -0.016 0.000 2.105 28 R HA -0.442 nan 4.340 nan 0.000 0.239 28 R C 1.445 177.735 176.300 -0.018 0.000 1.135 28 R CA 3.248 59.338 56.100 -0.016 0.000 0.967 28 R CB -1.461 28.832 30.300 -0.012 0.000 0.861 28 R HN 0.240 8.494 8.270 -0.014 0.008 0.442 29 D N 0.080 120.470 120.400 -0.016 0.000 2.144 29 D HA -0.157 nan 4.640 nan 0.000 0.199 29 D C 2.408 178.698 176.300 -0.017 0.000 0.984 29 D CA 3.001 56.992 54.000 -0.016 0.000 0.834 29 D CB -0.693 40.099 40.800 -0.013 0.000 0.955 29 D HN -0.461 7.900 8.370 -0.014 0.001 0.465 30 S N 0.171 115.861 115.700 -0.017 0.000 2.423 30 S HA -0.229 nan 4.470 nan 0.000 0.231 30 S C 2.330 176.918 174.600 -0.021 0.000 1.014 30 S CA 3.394 61.584 58.200 -0.017 0.000 0.965 30 S CB 0.061 63.251 63.200 -0.017 0.000 0.785 30 S HN -0.636 7.664 8.310 -0.016 0.000 0.495 31 V N 2.942 122.841 119.914 -0.025 0.000 2.270 31 V HA -0.380 nan 4.120 nan 0.000 0.245 31 V C 1.442 177.517 176.094 -0.031 0.000 1.043 31 V CA 4.541 66.822 62.300 -0.031 0.000 1.014 31 V CB -0.870 30.933 31.823 -0.033 0.000 0.645 31 V HN -0.122 7.973 8.190 -0.024 0.081 0.447 32 K N -0.916 119.465 120.400 -0.032 0.000 2.044 32 K HA -0.454 nan 4.320 nan 0.000 0.210 32 K C 2.048 178.622 176.600 -0.044 0.000 1.049 32 K CA 2.930 59.191 56.287 -0.043 0.000 0.927 32 K CB -0.594 31.882 32.500 -0.039 0.000 0.713 32 K HN -0.242 7.991 8.250 -0.029 0.000 0.443 33 Q N -1.845 117.938 119.800 -0.028 0.000 2.061 33 Q HA -0.355 nan 4.340 nan 0.000 0.204 33 Q C 2.229 178.227 176.000 -0.004 0.000 0.984 33 Q CA 3.152 58.946 55.803 -0.017 0.000 0.846 33 Q CB -0.197 28.535 28.738 -0.010 0.000 0.902 33 Q HN -0.208 8.047 8.270 -0.025 0.000 0.421 34 A N -0.656 122.162 122.820 -0.004 0.000 1.933 34 A HA -0.196 nan 4.320 nan 0.000 0.218 34 A C 2.301 179.910 177.584 0.042 0.000 1.175 34 A CA 2.698 54.741 52.037 0.011 0.000 0.628 34 A CB -0.852 18.141 19.000 -0.011 0.000 0.814 34 A HN -0.662 7.342 8.150 -0.015 0.137 0.444 35 L N -2.431 118.799 121.223 0.012 0.000 2.056 35 L HA -0.430 nan 4.340 nan 0.000 0.207 35 L C 2.192 179.070 176.870 0.014 0.000 1.078 35 L CA 3.418 58.277 54.840 0.032 0.000 0.749 35 L CB -0.145 41.876 42.059 -0.064 0.000 0.901 35 L HN 0.277 8.483 8.230 -0.018 0.013 0.433 36 E N -0.602 119.558 120.200 -0.065 0.000 2.152 36 E HA -0.357 nan 4.350 nan 0.000 0.192 36 E C 2.606 179.230 176.600 0.040 0.000 0.983 36 E CA 3.422 59.768 56.400 -0.090 0.000 0.818 36 E CB -0.248 29.398 29.700 -0.089 0.000 0.758 36 E HN -0.348 7.889 8.360 -0.050 0.093 0.467 37 N N -0.605 118.139 118.700 0.074 0.000 2.396 37 N HA -0.199 nan 4.740 nan 0.000 0.180 37 N C 1.747 177.361 175.510 0.173 0.000 1.028 37 N CA 2.468 55.577 53.050 0.099 0.000 0.893 37 N CB -0.285 38.249 38.487 0.078 0.000 0.967 37 N HN 0.028 8.427 8.380 0.056 0.015 0.440 38 Y N 2.502 122.866 120.300 0.107 0.000 2.153 38 Y HA -0.316 nan 4.550 nan 0.000 0.289 38 Y C 1.721 177.769 175.900 0.248 0.000 1.127 38 Y CA 3.361 61.556 58.100 0.159 0.000 1.131 38 Y CB 0.021 38.589 38.460 0.179 0.000 0.995 38 Y HN -0.479 7.810 8.280 0.296 0.169 0.505 39 F N -1.665 118.178 119.950 -0.178 0.000 2.095 39 F HA -0.512 nan 4.527 nan 0.000 0.298 39 F C 2.633 178.339 175.800 -0.157 0.000 1.104 39 F CA 2.632 60.496 58.000 -0.227 0.000 1.232 39 F CB -1.070 37.881 39.000 -0.081 0.000 0.987 39 F HN -0.434 8.206 8.300 0.567 0.000 0.475 40 A N -0.997 121.900 122.820 0.128 0.000 1.896 40 A HA -0.375 nan 4.320 nan 0.000 0.220 40 A C 1.754 179.342 177.584 0.006 0.000 1.206 40 A CA 2.924 54.995 52.037 0.056 0.000 0.647 40 A CB -0.973 18.061 19.000 0.057 0.000 0.828 40 A HN 0.032 8.287 8.150 0.175 0.000 0.455 41 Q N -4.803 114.993 119.800 -0.007 0.000 2.369 41 Q HA -0.204 nan 4.340 nan 0.000 0.206 41 Q C 0.128 176.080 176.000 -0.080 0.000 0.963 41 Q CA 0.537 56.327 55.803 -0.022 0.000 0.894 41 Q CB 0.487 29.238 28.738 0.021 0.000 0.965 41 Q HN -0.409 7.875 8.270 0.024 0.000 0.475 42 L N -0.634 120.490 121.223 -0.165 0.000 2.380 42 L HA -0.061 nan 4.340 nan 0.000 0.273 42 L C -0.520 176.273 176.870 -0.128 0.000 1.138 42 L CA -0.250 54.469 54.840 -0.201 0.000 0.832 42 L CB 0.053 41.895 42.059 -0.362 0.000 1.124 42 L HN -0.518 7.433 8.230 -0.185 0.168 0.454 43 N N 3.896 122.534 118.700 -0.102 0.000 2.549 43 N HA 0.034 nan 4.740 nan 0.000 0.281 43 N C 0.202 175.668 175.510 -0.074 0.000 1.084 43 N CA 0.161 53.166 53.050 -0.076 0.000 0.862 43 N CB 0.754 39.212 38.487 -0.047 0.000 1.333 43 N HN 0.343 8.666 8.380 -0.096 0.000 0.523 44 G N 2.513 111.264 108.800 -0.082 0.000 2.323 44 G HA2 -0.434 nan 3.960 nan 0.000 0.292 44 G HA3 -0.434 nan 3.960 nan 0.000 0.292 44 G C -1.286 173.568 174.900 -0.076 0.000 1.040 44 G CA 0.508 45.565 45.100 -0.071 0.000 0.942 44 G HN 0.268 8.505 8.290 -0.087 0.000 0.506 45 Q N -0.291 119.446 119.800 -0.106 0.000 2.353 45 Q HA 0.257 nan 4.340 nan 0.000 0.268 45 Q C -0.911 175.019 176.000 -0.117 0.000 1.045 45 Q CA -0.804 54.942 55.803 -0.095 0.000 0.811 45 Q CB 2.299 30.981 28.738 -0.093 0.000 1.305 45 Q HN -0.366 7.821 8.270 -0.138 0.000 0.447 46 D N 4.252 124.604 120.400 -0.080 0.000 2.372 46 D HA -0.096 nan 4.640 nan 0.000 0.243 46 D C -0.851 175.404 176.300 -0.075 0.000 1.121 46 D CA 0.161 54.116 54.000 -0.076 0.000 0.898 46 D CB 0.585 41.361 40.800 -0.041 0.000 1.202 46 D HN 0.133 8.468 8.370 -0.058 0.000 0.428 47 V N 0.065 119.929 119.914 -0.083 0.000 2.349 47 V HA 0.086 nan 4.120 nan 0.000 0.284 47 V C -0.667 175.438 176.094 0.020 0.000 1.014 47 V CA -0.481 61.800 62.300 -0.033 0.000 0.826 47 V CB -0.011 31.752 31.823 -0.099 0.000 1.009 47 V HN 0.166 8.298 8.190 -0.098 0.000 0.431 48 N N 5.938 124.663 118.700 0.042 0.000 2.436 48 N HA 0.017 nan 4.740 nan 0.000 0.178 48 N C -0.316 175.239 175.510 0.074 0.000 1.026 48 N CA 0.957 54.036 53.050 0.049 0.000 0.880 48 N CB 0.523 39.032 38.487 0.035 0.000 1.061 48 N HN 0.355 8.759 8.380 0.040 0.000 0.434 49 D N 2.448 122.900 120.400 0.086 0.000 3.088 49 D HA 0.148 nan 4.640 nan 0.000 0.310 49 D C -0.721 175.647 176.300 0.113 0.000 1.351 49 D CA -0.488 53.569 54.000 0.095 0.000 0.921 49 D CB -0.772 40.072 40.800 0.073 0.000 1.045 49 D HN -0.107 8.314 8.370 0.086 0.000 0.504 50 L N 1.108 122.420 121.223 0.149 0.000 2.056 50 L HA -0.242 nan 4.340 nan 0.000 0.207 50 L C 0.373 177.326 176.870 0.138 0.000 1.078 50 L CA 2.411 57.348 54.840 0.162 0.000 0.749 50 L CB 0.236 42.434 42.059 0.232 0.000 0.901 50 L HN -0.490 7.774 8.230 0.149 0.055 0.433 51 Y N -2.070 118.261 120.300 0.052 0.000 2.242 51 Y HA -0.399 nan 4.550 nan 0.000 0.291 51 Y C 1.429 177.348 175.900 0.031 0.000 1.137 51 Y CA 3.931 62.054 58.100 0.038 0.000 1.181 51 Y CB -0.129 38.353 38.460 0.037 0.000 0.989 51 Y HN 0.094 8.544 8.280 0.283 0.000 0.527 52 E N -0.030 120.265 120.200 0.157 0.000 2.118 52 E HA -0.400 nan 4.350 nan 0.000 0.195 52 E C 2.280 178.876 176.600 -0.007 0.000 0.992 52 E CA 2.925 59.370 56.400 0.075 0.000 0.804 52 E CB -0.735 29.025 29.700 0.100 0.000 0.741 52 E HN -0.137 8.369 8.360 0.243 0.000 0.458 53 L N 0.073 121.283 121.223 -0.022 0.000 1.943 53 L HA -0.395 nan 4.340 nan 0.000 0.215 53 L C 2.163 178.958 176.870 -0.126 0.000 1.074 53 L CA 3.340 58.130 54.840 -0.082 0.000 0.759 53 L CB -0.016 41.966 42.059 -0.128 0.000 0.888 53 L HN -0.413 7.739 8.230 0.018 0.089 0.433 54 V N -1.017 118.808 119.914 -0.148 0.000 2.380 54 V HA -0.447 nan 4.120 nan 0.000 0.251 54 V C 2.409 178.382 176.094 -0.202 0.000 1.063 54 V CA 3.948 66.144 62.300 -0.173 0.000 1.055 54 V CB -0.706 31.014 31.823 -0.171 0.000 0.657 54 V HN -0.285 7.834 8.190 -0.119 0.000 0.455 55 L N -1.371 119.696 121.223 -0.260 0.000 2.093 55 L HA -0.337 nan 4.340 nan 0.000 0.208 55 L C 1.529 178.341 176.870 -0.097 0.000 1.085 55 L CA 2.911 57.620 54.840 -0.218 0.000 0.755 55 L CB -0.669 41.235 42.059 -0.259 0.000 0.904 55 L HN -0.145 7.895 8.230 -0.309 0.005 0.435 56 A N -1.126 121.665 122.820 -0.049 0.000 1.908 56 A HA -0.424 nan 4.320 nan 0.000 0.218 56 A C 2.256 179.714 177.584 -0.211 0.000 1.181 56 A CA 3.505 55.492 52.037 -0.082 0.000 0.627 56 A CB -1.066 17.940 19.000 0.009 0.000 0.818 56 A HN -0.213 7.914 8.150 -0.037 0.000 0.445 57 E N -2.472 117.636 120.200 -0.154 0.000 2.153 57 E HA -0.240 nan 4.350 nan 0.000 0.194 57 E C 1.942 178.454 176.600 -0.148 0.000 0.988 57 E CA 2.438 58.751 56.400 -0.146 0.000 0.811 57 E CB 0.093 29.720 29.700 -0.122 0.000 0.746 57 E HN -0.514 7.766 8.360 -0.132 0.000 0.466 58 V N -1.852 117.974 119.914 -0.147 0.000 2.825 58 V HA -0.072 nan 4.120 nan 0.000 0.246 58 V C 1.792 177.809 176.094 -0.129 0.000 1.068 58 V CA 2.742 64.969 62.300 -0.122 0.000 1.088 58 V CB 0.379 32.138 31.823 -0.106 0.000 0.733 58 V HN -0.509 7.471 8.190 -0.151 0.119 0.468 59 E N -0.537 119.559 120.200 -0.172 0.000 2.112 59 E HA -0.284 nan 4.350 nan 0.000 0.190 59 E C 2.076 178.523 176.600 -0.254 0.000 0.979 59 E CA 3.205 59.513 56.400 -0.154 0.000 0.814 59 E CB 0.107 29.778 29.700 -0.048 0.000 0.762 59 E HN 0.192 8.440 8.360 -0.187 0.000 0.460 60 Q N -1.679 117.849 119.800 -0.454 0.000 2.061 60 Q HA -0.180 nan 4.340 nan 0.000 0.204 60 Q C -0.084 175.806 176.000 -0.184 0.000 0.984 60 Q CA 5.331 60.885 55.803 -0.414 0.000 0.846 60 Q CB -1.655 26.810 28.738 -0.454 0.000 0.902 60 Q HN -0.548 7.412 8.270 -0.517 0.000 0.421 61 P HA -0.127 nan 4.420 nan 0.000 0.218 61 P C 1.211 178.487 177.300 -0.040 0.000 1.149 61 P CA 2.584 65.640 63.100 -0.074 0.000 0.817 61 P CB -0.479 31.181 31.700 -0.067 0.000 0.785 62 L N -1.292 119.903 121.223 -0.047 0.000 2.023 62 L HA -0.163 nan 4.340 nan 0.000 0.205 62 L C 1.713 178.589 176.870 0.009 0.000 1.073 62 L CA 2.543 57.375 54.840 -0.013 0.000 0.745 62 L CB -0.323 41.726 42.059 -0.017 0.000 0.900 62 L HN -0.986 7.068 8.230 -0.078 0.129 0.435 63 L N -1.293 119.932 121.223 0.004 0.000 1.971 63 L HA -0.598 nan 4.340 nan 0.000 0.215 63 L C 2.013 178.901 176.870 0.030 0.000 1.072 63 L CA 3.687 58.546 54.840 0.032 0.000 0.758 63 L CB -1.036 41.057 42.059 0.057 0.000 0.889 63 L HN 0.156 8.376 8.230 -0.016 0.000 0.433 64 D N -1.698 118.706 120.400 0.007 0.000 2.116 64 D HA -0.351 nan 4.640 nan 0.000 0.193 64 D C 2.553 178.868 176.300 0.026 0.000 0.998 64 D CA 3.161 57.165 54.000 0.007 0.000 0.836 64 D CB -0.025 40.765 40.800 -0.016 0.000 0.951 64 D HN -0.364 7.995 8.370 -0.017 0.000 0.449 65 M N -0.708 118.921 119.600 0.048 0.000 2.117 65 M HA -0.323 nan 4.480 nan 0.000 0.262 65 M C 2.273 178.698 176.300 0.208 0.000 1.065 65 M CA 3.638 59.010 55.300 0.119 0.000 1.114 65 M CB 0.046 32.718 32.600 0.121 0.000 1.361 65 M HN -0.190 8.006 8.290 0.027 0.110 0.408 66 V N 0.465 120.463 119.914 0.140 0.000 2.323 66 V HA -0.451 nan 4.120 nan 0.000 0.244 66 V C 2.188 178.357 176.094 0.125 0.000 1.041 66 V CA 4.780 67.168 62.300 0.148 0.000 1.025 66 V CB -0.737 31.133 31.823 0.079 0.000 0.656 66 V HN -0.074 8.062 8.190 0.088 0.106 0.451 67 M N -1.504 118.139 119.600 0.072 0.000 2.144 67 M HA -0.500 nan 4.480 nan 0.000 0.260 67 M C 2.450 178.759 176.300 0.015 0.000 1.067 67 M CA 2.378 57.703 55.300 0.042 0.000 1.095 67 M CB -1.915 30.701 32.600 0.027 0.000 1.365 67 M HN -0.009 8.319 8.290 0.064 0.000 0.406 68 Q N 0.164 119.958 119.800 -0.011 0.000 1.985 68 Q HA -0.319 nan 4.340 nan 0.000 0.207 68 Q C 2.870 178.774 176.000 -0.159 0.000 0.996 68 Q CA 3.673 59.401 55.803 -0.126 0.000 0.851 68 Q CB -0.316 28.282 28.738 -0.233 0.000 0.921 68 Q HN -0.139 8.136 8.270 0.008 0.000 0.418 69 Y N -2.645 117.654 120.300 -0.002 0.000 2.293 69 Y HA -0.275 nan 4.550 nan 0.000 0.291 69 Y C 1.795 177.696 175.900 0.000 0.000 1.137 69 Y CA 2.863 60.962 58.100 -0.001 0.000 1.202 69 Y CB 0.213 38.672 38.460 -0.002 0.000 0.990 69 Y HN -0.491 7.864 8.280 0.124 0.000 0.537 70 T N -7.201 107.428 114.554 0.127 0.000 3.188 70 T HA 0.156 nan 4.350 nan 0.000 0.250 70 T C 0.148 174.871 174.700 0.038 0.000 1.077 70 T CA -0.984 61.161 62.100 0.075 0.000 0.967 70 T CB -0.147 68.759 68.868 0.063 0.000 1.006 70 T HN 0.158 8.476 8.240 0.130 0.000 0.552 71 R N -0.676 119.834 120.500 0.016 0.000 3.322 71 R HA -0.501 nan 4.340 nan 0.000 0.253 71 R C 0.665 176.966 176.300 0.002 0.000 0.987 71 R CA 0.586 56.684 56.100 -0.004 0.000 0.666 71 R CB -3.131 27.168 30.300 -0.002 0.000 1.072 71 R HN 0.216 8.299 8.270 0.011 0.194 0.447 72 G N -4.596 104.208 108.800 0.007 0.000 2.234 72 G HA2 -0.434 nan 3.960 nan 0.000 0.260 72 G HA3 -0.434 nan 3.960 nan 0.000 0.260 72 G C -0.374 174.534 174.900 0.014 0.000 0.987 72 G CA 0.128 45.233 45.100 0.009 0.000 0.625 72 G HN 0.381 8.667 8.290 0.009 0.010 0.532 73 N N 2.790 121.500 118.700 0.018 0.000 2.416 73 N HA -0.099 nan 4.740 nan 0.000 0.271 73 N C 0.701 176.224 175.510 0.022 0.000 1.245 73 N CA -0.215 52.846 53.050 0.019 0.000 0.940 73 N CB -0.125 38.374 38.487 0.020 0.000 1.175 73 N HN -0.164 8.024 8.380 0.018 0.203 0.483 74 Q N 6.266 126.077 119.800 0.019 0.000 2.084 74 Q HA -0.388 nan 4.340 nan 0.000 0.202 74 Q C 1.876 177.887 176.000 0.020 0.000 0.978 74 Q CA 4.036 59.851 55.803 0.020 0.000 0.844 74 Q CB -0.261 28.487 28.738 0.017 0.000 0.898 74 Q HN 0.235 8.515 8.270 0.016 0.000 0.426 75 T N 1.997 116.561 114.554 0.016 0.000 2.788 75 T HA -0.241 nan 4.350 nan 0.000 0.268 75 T C 2.297 177.008 174.700 0.017 0.000 1.044 75 T CA 4.280 66.389 62.100 0.015 0.000 1.139 75 T CB -0.923 67.953 68.868 0.012 0.000 0.867 75 T HN -0.165 8.169 8.240 0.015 -0.084 0.454 76 R N 0.720 121.232 120.500 0.020 0.000 2.119 76 R HA -0.104 nan 4.340 nan 0.000 0.222 76 R C 1.751 178.068 176.300 0.028 0.000 1.088 76 R CA 2.792 58.906 56.100 0.023 0.000 0.984 76 R CB -0.164 30.152 30.300 0.027 0.000 0.884 76 R HN 0.140 8.778 8.270 0.020 -0.356 0.447 77 A N 0.237 123.075 122.820 0.031 0.000 1.858 77 A HA -0.210 nan 4.320 nan 0.000 0.216 77 A C 1.769 179.370 177.584 0.029 0.000 1.190 77 A CA 3.119 55.177 52.037 0.035 0.000 0.617 77 A CB -0.892 18.130 19.000 0.037 0.000 0.827 77 A HN 0.413 8.398 8.150 0.029 0.182 0.443 78 A N -1.769 121.066 122.820 0.025 0.000 1.933 78 A HA -0.219 nan 4.320 nan 0.000 0.218 78 A C 1.907 179.502 177.584 0.017 0.000 1.175 78 A CA 2.897 54.947 52.037 0.022 0.000 0.628 78 A CB -0.603 18.409 19.000 0.019 0.000 0.814 78 A HN 0.180 8.344 8.150 0.024 0.000 0.444 79 L N -1.937 119.296 121.223 0.016 0.000 2.056 79 L HA -0.295 nan 4.340 nan 0.000 0.207 79 L C 2.060 178.936 176.870 0.009 0.000 1.078 79 L CA 2.574 57.421 54.840 0.012 0.000 0.749 79 L CB -0.139 41.926 42.059 0.011 0.000 0.901 79 L HN -0.445 7.795 8.230 0.017 0.000 0.433 80 M N -1.896 117.710 119.600 0.011 0.000 2.086 80 M HA -0.419 nan 4.480 nan 0.000 0.261 80 M C 1.781 178.083 176.300 0.004 0.000 1.067 80 M CA 3.329 58.632 55.300 0.005 0.000 1.116 80 M CB 0.478 33.083 32.600 0.009 0.000 1.348 80 M HN -0.150 8.149 8.290 0.016 0.000 0.407 81 M N -3.946 115.661 119.600 0.012 0.000 2.394 81 M HA -0.113 nan 4.480 nan 0.000 0.264 81 M C 0.903 177.210 176.300 0.012 0.000 1.073 81 M CA 1.412 56.719 55.300 0.013 0.000 1.111 81 M CB 0.611 33.224 32.600 0.022 0.000 1.401 81 M HN -0.019 8.281 8.290 0.017 0.000 0.448 82 G N -0.813 107.994 108.800 0.011 0.000 2.176 82 G HA2 -0.350 nan 3.960 nan 0.000 0.252 82 G HA3 -0.350 nan 3.960 nan 0.000 0.252 82 G C -0.425 174.484 174.900 0.014 0.000 1.024 82 G CA 0.504 45.611 45.100 0.011 0.000 0.755 82 G HN -0.310 7.827 8.290 0.011 0.160 0.507 83 I N -7.196 113.384 120.570 0.018 0.000 3.217 83 I HA 0.388 nan 4.170 nan 0.000 0.308 83 I C -1.402 174.725 176.117 0.017 0.000 1.091 83 I CA -2.625 58.687 61.300 0.019 0.000 1.013 83 I CB 2.246 40.262 38.000 0.026 0.000 1.250 83 I HN -0.575 7.646 8.210 0.018 0.000 0.496 84 N N 1.093 119.803 118.700 0.016 0.000 2.529 84 N HA 0.088 nan 4.740 nan 0.000 0.278 84 N C 1.186 176.704 175.510 0.013 0.000 1.146 84 N CA -0.709 52.349 53.050 0.013 0.000 0.980 84 N CB 0.894 39.387 38.487 0.011 0.000 1.124 84 N HN 0.169 8.560 8.380 0.017 0.000 0.458 85 R N 4.130 124.637 120.500 0.011 0.000 2.170 85 R HA -0.344 nan 4.340 nan 0.000 0.242 85 R C 1.689 177.995 176.300 0.010 0.000 1.145 85 R CA 3.482 59.588 56.100 0.011 0.000 0.984 85 R CB -0.056 30.249 30.300 0.009 0.000 0.869 85 R HN 0.605 8.881 8.270 0.010 0.000 0.455 86 G N -2.833 105.972 108.800 0.008 0.000 2.404 86 G HA2 -0.209 nan 3.960 nan 0.000 0.213 86 G HA3 -0.209 nan 3.960 nan 0.000 0.213 86 G C 0.965 175.868 174.900 0.004 0.000 1.189 86 G CA 1.528 46.630 45.100 0.005 0.000 0.796 86 G HN 0.267 8.528 8.290 0.008 0.034 0.532 87 T N 6.828 121.386 114.554 0.008 0.000 2.624 87 T HA -0.321 nan 4.350 nan 0.000 0.268 87 T C 1.887 176.596 174.700 0.014 0.000 1.041 87 T CA 4.329 66.436 62.100 0.011 0.000 1.159 87 T CB -0.439 68.439 68.868 0.018 0.000 0.863 87 T HN -0.385 7.861 8.240 0.009 0.000 0.434 88 L N 0.781 122.016 121.223 0.019 0.000 2.013 88 L HA -0.463 nan 4.340 nan 0.000 0.212 88 L C 1.461 178.342 176.870 0.020 0.000 1.073 88 L CA 3.879 58.735 54.840 0.026 0.000 0.753 88 L CB -0.611 41.464 42.059 0.026 0.000 0.890 88 L HN 0.171 8.412 8.230 0.019 0.000 0.432 89 R N -2.139 118.367 120.500 0.011 0.000 2.096 89 R HA -0.409 nan 4.340 nan 0.000 0.235 89 R C 2.435 178.730 176.300 -0.009 0.000 1.127 89 R CA 3.753 59.855 56.100 0.004 0.000 0.968 89 R CB -0.186 30.116 30.300 0.002 0.000 0.861 89 R HN -0.140 8.136 8.270 0.011 0.000 0.440 90 K N -0.357 120.034 120.400 -0.015 0.000 2.031 90 K HA -0.275 nan 4.320 nan 0.000 0.205 90 K C 2.069 178.626 176.600 -0.073 0.000 1.049 90 K CA 3.289 59.553 56.287 -0.037 0.000 0.939 90 K CB -0.162 32.319 32.500 -0.031 0.000 0.717 90 K HN 0.113 8.172 8.250 -0.007 0.186 0.438 91 K N -0.448 119.919 120.400 -0.055 0.000 2.057 91 K HA -0.326 nan 4.320 nan 0.000 0.207 91 K C 2.678 179.231 176.600 -0.078 0.000 1.049 91 K CA 3.280 59.513 56.287 -0.090 0.000 0.931 91 K CB -0.118 32.408 32.500 0.043 0.000 0.714 91 K HN -0.096 8.142 8.250 -0.019 0.000 0.440 92 L N -1.650 119.582 121.223 0.015 0.000 2.042 92 L HA -0.424 nan 4.340 nan 0.000 0.210 92 L C 1.943 178.813 176.870 -0.001 0.000 1.076 92 L CA 3.570 58.438 54.840 0.048 0.000 0.749 92 L CB -0.342 41.742 42.059 0.040 0.000 0.893 92 L HN 0.005 8.247 8.230 0.019 0.000 0.432 93 K N -1.221 119.151 120.400 -0.046 0.000 2.025 93 K HA -0.297 nan 4.320 nan 0.000 0.207 93 K C 2.359 178.890 176.600 -0.116 0.000 1.049 93 K CA 2.309 58.561 56.287 -0.058 0.000 0.933 93 K CB -0.724 31.745 32.500 -0.052 0.000 0.714 93 K HN -0.677 7.462 8.250 -0.044 0.084 0.438 94 K N -0.353 119.907 120.400 -0.234 0.000 2.107 94 K HA -0.312 nan 4.320 nan 0.000 0.211 94 K C 1.907 178.256 176.600 -0.417 0.000 1.049 94 K CA 2.984 59.024 56.287 -0.411 0.000 0.927 94 K CB 0.030 32.098 32.500 -0.719 0.000 0.714 94 K HN -0.149 7.914 8.250 -0.215 0.058 0.452 95 Y N -4.068 116.232 120.300 -0.001 0.000 2.571 95 Y HA 0.111 nan 4.550 nan 0.000 0.275 95 Y C -0.286 175.612 175.900 -0.003 0.000 1.179 95 Y CA -1.860 56.238 58.100 -0.004 0.000 1.242 95 Y CB -0.511 37.946 38.460 -0.005 0.000 1.126 95 Y HN -0.575 7.415 8.280 -0.277 0.124 0.524 96 G N -0.061 108.780 108.800 0.069 0.000 2.395 96 G HA2 -0.424 nan 3.960 nan 0.000 0.300 96 G HA3 -0.424 nan 3.960 nan 0.000 0.300 96 G C -0.110 174.826 174.900 0.060 0.000 0.998 96 G CA 1.165 46.295 45.100 0.050 0.000 1.046 96 G HN 0.024 8.128 8.290 0.003 0.188 0.513 97 M N -3.274 116.368 119.600 0.070 0.000 2.337 97 M HA -0.053 nan 4.480 nan 0.000 0.256 97 M C -0.399 175.925 176.300 0.040 0.000 1.075 97 M CA 0.476 55.815 55.300 0.065 0.000 1.024 97 M CB 1.511 34.170 32.600 0.098 0.000 1.429 97 M HN 0.373 8.598 8.290 0.066 0.104 0.497 98 N N 0.000 118.718 118.700 0.029 0.000 1.763 98 N HA 0.000 nan 4.740 nan 0.000 0.220 98 N CA 0.000 53.061 53.050 0.018 0.000 0.885 98 N CB 0.000 38.498 38.487 0.019 0.000 1.341 98 N HN 0.000 8.351 8.380 0.028 0.046 0.667