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 2vub_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYKR ESRYRLFVDV QSDIIDTPGR RMVIPLASAR LLSDKVSREL DATA SEQUENCE YPVVHIGDES WRMMTTDMAS VPVSVIGEEV ADLSHRENDI KNAINLMFWG DATA SEQUENCE I 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 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.374 55.300 0.124 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 Q N 1.566 121.311 119.800 -0.093 0.000 2.315 2 Q HA 0.125 4.465 4.340 -0.000 0.000 0.289 2 Q C -0.544 175.281 176.000 -0.292 0.000 1.044 2 Q CA 1.136 56.729 55.803 -0.349 0.000 0.920 2 Q CB 0.259 28.628 28.738 -0.614 0.000 1.214 2 Q HN 0.599 nan 8.270 nan 0.000 0.392 3 F N 0.326 120.296 119.950 0.033 0.000 2.794 3 F HA -0.254 4.273 4.527 -0.000 0.000 0.335 3 F C -0.078 175.697 175.800 -0.041 0.000 0.653 3 F CA 0.901 58.899 58.000 -0.003 0.000 1.266 3 F CB -1.597 37.400 39.000 -0.005 0.000 1.666 3 F HN 0.447 nan 8.300 nan 0.000 0.314 4 K N 0.390 120.821 120.400 0.053 0.000 2.118 4 K HA 0.720 5.040 4.320 -0.000 0.000 0.267 4 K C -0.275 176.137 176.600 -0.313 0.000 0.991 4 K CA -0.480 55.699 56.287 -0.180 0.000 0.916 4 K CB 1.456 33.764 32.500 -0.320 0.000 1.041 4 K HN -0.059 nan 8.250 nan 0.000 0.455 5 V N 4.582 124.250 119.914 -0.409 0.000 2.427 5 V HA 0.424 4.544 4.120 -0.000 0.000 0.286 5 V C -0.906 174.874 176.094 -0.524 0.000 1.034 5 V CA -0.667 61.437 62.300 -0.327 0.000 0.893 5 V CB 0.531 32.208 31.823 -0.242 0.000 0.982 5 V HN 0.589 nan 8.190 nan 0.000 0.452 6 Y N 1.138 121.349 120.300 -0.150 0.000 2.602 6 Y HA 0.647 5.197 4.550 -0.000 0.000 0.342 6 Y C 0.744 176.316 175.900 -0.547 0.000 1.029 6 Y CA -0.951 57.019 58.100 -0.217 0.000 1.080 6 Y CB 1.937 40.395 38.460 -0.003 0.000 1.284 6 Y HN 0.687 nan 8.280 nan 0.000 0.485 7 T N -2.115 112.331 114.554 -0.180 0.000 2.902 7 T HA 0.387 4.737 4.350 -0.000 0.000 0.280 7 T C -1.305 173.289 174.700 -0.176 0.000 0.992 7 T CA -0.556 61.398 62.100 -0.243 0.000 1.015 7 T CB 1.101 69.923 68.868 -0.076 0.000 1.044 7 T HN 0.465 nan 8.240 nan 0.000 0.520 8 Y N 0.586 120.752 120.300 -0.223 0.000 2.330 8 Y HA 0.427 4.977 4.550 -0.000 0.000 0.336 8 Y C 0.951 176.897 175.900 0.077 0.000 1.036 8 Y CA -1.639 56.504 58.100 0.071 0.000 1.125 8 Y CB 1.616 40.242 38.460 0.277 0.000 1.194 8 Y HN 0.772 nan 8.280 nan 0.000 0.469 9 K N 4.416 124.733 120.400 -0.138 0.000 2.458 9 K HA 0.160 4.480 4.320 -0.000 0.000 0.194 9 K C 0.488 176.882 176.600 -0.343 0.000 1.024 9 K CA 0.218 56.392 56.287 -0.188 0.000 1.108 9 K CB 0.423 32.863 32.500 -0.101 0.000 0.846 9 K HN 0.531 nan 8.250 nan 0.000 0.518 10 R N 0.192 120.247 120.500 -0.743 0.000 2.810 10 R HA 0.113 4.453 4.340 -0.000 0.000 0.245 10 R C 0.739 176.898 176.300 -0.235 0.000 1.168 10 R CA -0.537 55.234 56.100 -0.548 0.000 1.096 10 R CB 0.848 30.729 30.300 -0.698 0.000 1.259 10 R HN -0.061 nan 8.270 nan 0.000 0.518 11 E N 0.543 120.680 120.200 -0.104 0.000 1.983 11 E HA -0.208 4.142 4.350 -0.000 0.000 0.208 11 E C 1.169 177.796 176.600 0.044 0.000 1.006 11 E CA 2.004 58.395 56.400 -0.015 0.000 0.872 11 E CB -0.280 29.415 29.700 -0.008 0.000 0.806 11 E HN 0.596 nan 8.360 nan 0.000 0.510 12 S N -1.408 114.327 115.700 0.060 0.000 3.161 12 S HA 0.363 4.833 4.470 -0.000 0.000 0.214 12 S C 0.840 175.452 174.600 0.020 0.000 1.105 12 S CA -0.238 57.987 58.200 0.042 0.000 1.369 12 S CB 0.870 64.068 63.200 -0.003 0.000 0.959 12 S HN 0.224 nan 8.310 nan 0.000 0.572 13 R N -0.344 120.056 120.500 -0.166 0.000 1.368 13 R HA -0.222 4.118 4.340 -0.000 0.000 0.041 13 R C -0.362 175.563 176.300 -0.625 0.000 0.958 13 R CA 2.558 58.299 56.100 -0.598 0.000 1.925 13 R CB -2.373 27.305 30.300 -1.037 0.000 0.221 13 R HN 0.806 nan 8.270 nan 0.000 0.717 14 Y N -0.595 119.760 120.300 0.091 0.000 2.634 14 Y HA 0.609 5.159 4.550 0.000 0.000 0.340 14 Y C 1.447 177.440 175.900 0.155 0.000 1.058 14 Y CA -1.071 57.083 58.100 0.090 0.000 1.081 14 Y CB 0.994 39.492 38.460 0.063 0.000 1.295 14 Y HN -0.009 nan 8.280 nan 0.000 0.487 15 R N -0.222 120.428 120.500 0.251 0.000 2.144 15 R HA 0.410 4.750 4.340 -0.000 0.000 0.195 15 R C -0.955 175.300 176.300 -0.075 0.000 1.077 15 R CA 0.135 56.309 56.100 0.124 0.000 1.120 15 R CB 0.409 30.789 30.300 0.134 0.000 1.060 15 R HN 0.378 nan 8.270 nan 0.000 0.520 16 L N 0.873 121.991 121.223 -0.175 0.000 2.370 16 L HA 0.516 4.856 4.340 -0.000 0.000 0.266 16 L C -1.419 175.267 176.870 -0.306 0.000 1.002 16 L CA -0.787 53.792 54.840 -0.436 0.000 0.818 16 L CB 1.980 43.655 42.059 -0.640 0.000 1.325 16 L HN 0.043 nan 8.230 nan 0.000 0.418 17 F N 0.524 120.386 119.950 -0.147 0.000 2.693 17 F HA 0.784 5.311 4.527 -0.000 0.000 0.309 17 F C -1.298 174.449 175.800 -0.088 0.000 1.129 17 F CA -1.499 56.402 58.000 -0.164 0.000 0.948 17 F CB 0.780 39.602 39.000 -0.297 0.000 1.315 17 F HN 0.055 nan 8.300 nan 0.000 0.447 18 V N 1.546 121.597 119.914 0.229 0.000 2.398 18 V HA 0.331 4.450 4.120 -0.000 0.000 0.286 18 V C -0.669 175.523 176.094 0.163 0.000 1.026 18 V CA -0.499 61.898 62.300 0.161 0.000 0.868 18 V CB 1.314 33.192 31.823 0.091 0.000 0.982 18 V HN 0.813 nan 8.190 nan 0.000 0.443 19 D N 3.647 124.173 120.400 0.209 0.000 2.343 19 D HA 0.189 4.829 4.640 -0.000 0.000 0.255 19 D C 0.618 176.911 176.300 -0.012 0.000 1.187 19 D CA -0.040 54.035 54.000 0.124 0.000 0.875 19 D CB 1.822 42.783 40.800 0.269 0.000 1.136 19 D HN 0.447 nan 8.370 nan 0.000 0.469 20 V N 1.464 121.340 119.914 -0.064 0.000 3.380 20 V HA 0.259 4.379 4.120 -0.000 0.000 0.307 20 V C 0.612 176.611 176.094 -0.157 0.000 1.434 20 V CA -0.536 61.689 62.300 -0.125 0.000 1.075 20 V CB -0.582 31.232 31.823 -0.015 0.000 0.954 20 V HN 0.492 nan 8.190 nan 0.000 0.444 21 Q N 1.490 121.211 119.800 -0.132 0.000 2.299 21 Q HA 0.425 4.765 4.340 -0.000 0.000 0.246 21 Q C 0.490 176.405 176.000 -0.142 0.000 0.935 21 Q CA 0.043 55.779 55.803 -0.111 0.000 0.887 21 Q CB 1.383 30.071 28.738 -0.084 0.000 1.223 21 Q HN 0.618 nan 8.270 nan 0.000 0.439 22 S N 2.033 117.668 115.700 -0.108 0.000 2.568 22 S HA -0.034 4.436 4.470 -0.000 0.000 0.282 22 S C 0.223 174.776 174.600 -0.078 0.000 1.338 22 S CA -0.295 57.846 58.200 -0.098 0.000 1.045 22 S CB 0.418 63.583 63.200 -0.057 0.000 0.873 22 S HN 0.711 nan 8.310 nan 0.000 0.516 23 D N 2.624 122.983 120.400 -0.069 0.000 2.363 23 D HA 0.015 4.655 4.640 -0.000 0.000 0.226 23 D C 1.360 177.645 176.300 -0.026 0.000 1.020 23 D CA 0.756 54.731 54.000 -0.041 0.000 0.892 23 D CB -0.164 40.620 40.800 -0.026 0.000 0.900 23 D HN 0.749 nan 8.370 nan 0.000 0.531 24 I N -3.085 117.469 120.570 -0.026 0.000 3.968 24 I HA 0.124 4.294 4.170 -0.000 0.000 0.328 24 I C 0.131 176.235 176.117 -0.022 0.000 1.290 24 I CA 0.011 61.300 61.300 -0.018 0.000 1.163 24 I CB 0.458 38.450 38.000 -0.013 0.000 1.024 24 I HN -0.304 nan 8.210 nan 0.000 0.413 25 I N 3.605 124.158 120.570 -0.029 0.000 2.306 25 I HA 0.337 4.506 4.170 -0.000 0.000 0.288 25 I C -0.739 175.359 176.117 -0.032 0.000 1.036 25 I CA -0.097 61.185 61.300 -0.030 0.000 1.221 25 I CB 0.304 38.283 38.000 -0.035 0.000 1.385 25 I HN 0.181 nan 8.210 nan 0.000 0.472 26 D N 5.367 125.751 120.400 -0.027 0.000 2.280 26 D HA 0.215 4.855 4.640 -0.000 0.000 0.236 26 D C 1.080 177.364 176.300 -0.027 0.000 1.082 26 D CA -0.196 53.788 54.000 -0.027 0.000 0.834 26 D CB 2.220 43.007 40.800 -0.022 0.000 1.100 26 D HN 0.405 nan 8.370 nan 0.000 0.486 27 T N 2.024 116.559 114.554 -0.032 0.000 2.777 27 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 27 T C -0.307 174.379 174.700 -0.024 0.000 1.040 27 T CA 0.906 62.988 62.100 -0.030 0.000 1.141 27 T CB -0.286 68.561 68.868 -0.035 0.000 0.868 27 T HN 0.486 nan 8.240 nan 0.000 0.444 28 P HA 0.334 nan 4.420 nan 0.000 0.275 28 P C 1.313 178.596 177.300 -0.028 0.000 1.310 28 P CA 0.221 63.305 63.100 -0.026 0.000 0.904 28 P CB -0.033 31.654 31.700 -0.021 0.000 1.381 29 G N 0.671 109.456 108.800 -0.025 0.000 2.650 29 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.214 29 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.214 29 G C 0.797 175.679 174.900 -0.030 0.000 1.136 29 G CA -0.018 45.068 45.100 -0.023 0.000 0.789 29 G HN 0.287 nan 8.290 nan 0.000 0.536 30 R N -1.497 118.979 120.500 -0.040 0.000 2.831 30 R HA 0.746 5.086 4.340 -0.000 0.000 0.266 30 R C -1.129 175.127 176.300 -0.075 0.000 1.051 30 R CA -1.065 55.002 56.100 -0.056 0.000 0.943 30 R CB 1.282 31.552 30.300 -0.050 0.000 1.228 30 R HN -0.124 nan 8.270 nan 0.000 0.467 31 R N 0.823 121.261 120.500 -0.104 0.000 2.626 31 R HA 0.381 4.721 4.340 -0.000 0.000 0.274 31 R C -0.880 175.333 176.300 -0.145 0.000 1.031 31 R CA -1.021 55.010 56.100 -0.115 0.000 0.898 31 R CB 1.770 31.992 30.300 -0.129 0.000 1.222 31 R HN 0.474 nan 8.270 nan 0.000 0.455 32 M N 2.833 122.363 119.600 -0.118 0.000 2.188 32 M HA 0.236 4.716 4.480 -0.000 0.000 0.354 32 M C 0.271 176.480 176.300 -0.153 0.000 1.342 32 M CA -0.368 54.860 55.300 -0.120 0.000 1.117 32 M CB 0.468 33.027 32.600 -0.070 0.000 1.670 32 M HN 0.435 nan 8.290 nan 0.000 0.466 33 V N 2.588 122.362 119.914 -0.232 0.000 3.040 33 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 33 V C -0.707 175.247 176.094 -0.234 0.000 1.115 33 V CA -0.940 61.194 62.300 -0.276 0.000 0.998 33 V CB 2.686 34.130 31.823 -0.632 0.000 1.042 33 V HN 0.706 nan 8.190 nan 0.000 0.433 34 I N 3.244 123.735 120.570 -0.131 0.000 2.382 34 I HA 0.494 4.664 4.170 -0.000 0.000 0.286 34 I C -2.575 173.513 176.117 -0.049 0.000 1.002 34 I CA -2.122 59.129 61.300 -0.081 0.000 1.135 34 I CB 2.510 40.504 38.000 -0.010 0.000 1.288 34 I HN 0.489 nan 8.210 nan 0.000 0.448 35 P HA 0.244 nan 4.420 nan 0.000 0.271 35 P C -0.888 176.467 177.300 0.090 0.000 1.218 35 P CA -0.159 62.934 63.100 -0.011 0.000 0.780 35 P CB 0.656 32.367 31.700 0.017 0.000 0.901 36 L N 1.510 122.792 121.223 0.098 0.000 2.331 36 L HA 0.790 5.130 4.340 -0.000 0.000 0.275 36 L C 0.316 177.404 176.870 0.364 0.000 1.022 36 L CA -0.772 54.167 54.840 0.164 0.000 0.812 36 L CB 1.571 43.591 42.059 -0.066 0.000 1.257 36 L HN 0.365 nan 8.230 nan 0.000 0.435 37 A N 1.213 124.314 122.820 0.468 0.000 2.454 37 A HA 0.563 4.883 4.320 -0.000 0.000 0.302 37 A C -0.473 177.248 177.584 0.228 0.000 1.079 37 A CA -0.518 51.746 52.037 0.379 0.000 0.731 37 A CB 1.838 20.935 19.000 0.162 0.000 1.299 37 A HN 0.561 nan 8.150 nan 0.000 0.413 38 S N 0.852 116.458 115.700 -0.157 0.000 2.546 38 S HA 0.294 4.764 4.470 -0.000 0.000 0.290 38 S C 1.495 175.918 174.600 -0.295 0.000 1.262 38 S CA 0.174 58.033 58.200 -0.569 0.000 1.083 38 S CB 0.301 63.202 63.200 -0.499 0.000 0.859 38 S HN 1.716 nan 8.310 nan 0.000 0.495 39 A N 5.975 128.605 122.820 -0.316 0.000 2.024 39 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 39 A C 2.142 179.633 177.584 -0.156 0.000 1.164 39 A CA 1.434 53.363 52.037 -0.180 0.000 0.643 39 A CB -0.428 18.465 19.000 -0.178 0.000 0.806 39 A HN 0.805 nan 8.150 nan 0.000 0.451 40 R N -0.995 119.393 120.500 -0.186 0.000 2.193 40 R HA 0.009 4.349 4.340 -0.000 0.000 0.229 40 R C 1.469 177.703 176.300 -0.111 0.000 1.110 40 R CA 0.630 56.648 56.100 -0.137 0.000 0.988 40 R CB -0.627 29.586 30.300 -0.145 0.000 0.871 40 R HN 0.429 nan 8.270 nan 0.000 0.458 41 L N -0.703 120.450 121.223 -0.117 0.000 2.376 41 L HA 0.075 4.415 4.340 -0.000 0.000 0.219 41 L C -0.130 176.687 176.870 -0.088 0.000 1.133 41 L CA 0.947 55.732 54.840 -0.091 0.000 0.816 41 L CB -0.340 41.671 42.059 -0.081 0.000 0.933 41 L HN 0.002 nan 8.230 nan 0.000 0.449 42 L N -1.825 119.341 121.223 -0.096 0.000 2.346 42 L HA 0.408 4.748 4.340 -0.000 0.000 0.274 42 L C 0.639 177.462 176.870 -0.078 0.000 1.007 42 L CA -0.230 54.549 54.840 -0.101 0.000 0.818 42 L CB 1.641 43.618 42.059 -0.136 0.000 1.284 42 L HN -0.013 nan 8.230 nan 0.000 0.424 43 S N -0.248 115.412 115.700 -0.066 0.000 2.634 43 S HA 0.204 4.674 4.470 -0.000 0.000 0.261 43 S C 0.500 175.078 174.600 -0.036 0.000 1.271 43 S CA -0.472 57.700 58.200 -0.047 0.000 0.985 43 S CB 0.643 63.820 63.200 -0.038 0.000 0.968 43 S HN 0.605 nan 8.310 nan 0.000 0.568 44 D N 0.394 120.780 120.400 -0.024 0.000 2.264 44 D HA -0.004 4.636 4.640 -0.000 0.000 0.208 44 D C 1.620 177.918 176.300 -0.002 0.000 0.966 44 D CA 0.737 54.730 54.000 -0.011 0.000 0.864 44 D CB -0.074 40.722 40.800 -0.007 0.000 0.933 44 D HN 0.401 nan 8.370 nan 0.000 0.499 45 K N 0.506 120.902 120.400 -0.007 0.000 2.097 45 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 45 K C 0.606 177.213 176.600 0.012 0.000 1.049 45 K CA 0.127 56.415 56.287 0.001 0.000 0.933 45 K CB -0.450 32.048 32.500 -0.004 0.000 0.717 45 K HN 0.082 nan 8.250 nan 0.000 0.442 46 V N 3.048 122.963 119.914 0.003 0.000 2.509 46 V HA -0.070 4.050 4.120 -0.000 0.000 0.297 46 V C 0.873 177.019 176.094 0.087 0.000 1.014 46 V CA -0.184 62.132 62.300 0.027 0.000 1.127 46 V CB 0.348 32.136 31.823 -0.058 0.000 0.925 46 V HN 0.249 nan 8.190 nan 0.000 0.480 47 S N 5.261 121.038 115.700 0.129 0.000 2.885 47 S HA -0.046 4.424 4.470 -0.000 0.000 0.334 47 S C 1.320 176.003 174.600 0.140 0.000 1.224 47 S CA 0.076 58.345 58.200 0.115 0.000 1.080 47 S CB -0.096 63.159 63.200 0.092 0.000 0.801 47 S HN 0.711 nan 8.310 nan 0.000 0.510 48 R N 3.099 123.648 120.500 0.082 0.000 2.307 48 R HA 0.023 4.363 4.340 -0.000 0.000 0.199 48 R C 2.074 178.399 176.300 0.041 0.000 1.000 48 R CA 1.039 57.183 56.100 0.074 0.000 1.023 48 R CB 0.032 30.362 30.300 0.050 0.000 0.908 48 R HN 0.785 nan 8.270 nan 0.000 0.473 49 E N 0.292 120.501 120.200 0.016 0.000 2.076 49 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 49 E C 1.500 178.052 176.600 -0.080 0.000 0.979 49 E CA 0.584 56.971 56.400 -0.022 0.000 0.807 49 E CB 0.221 29.909 29.700 -0.020 0.000 0.761 49 E HN 0.098 nan 8.360 nan 0.000 0.454 50 L N -0.410 120.729 121.223 -0.141 0.000 2.202 50 L HA 0.062 4.402 4.340 -0.000 0.000 0.205 50 L C -0.108 176.471 176.870 -0.484 0.000 1.083 50 L CA 1.198 55.817 54.840 -0.368 0.000 0.790 50 L CB 0.220 41.963 42.059 -0.527 0.000 0.942 50 L HN 0.062 nan 8.230 nan 0.000 0.452 51 Y N 0.766 121.053 120.300 -0.021 0.000 2.915 51 Y HA 0.467 5.017 4.550 -0.000 0.000 0.350 51 Y C -2.206 173.694 175.900 -0.000 0.000 1.061 51 Y CA -3.410 54.684 58.100 -0.010 0.000 1.179 51 Y CB -0.275 38.181 38.460 -0.007 0.000 1.180 51 Y HN 0.083 nan 8.280 nan 0.000 0.605 52 P HA -0.010 nan 4.420 nan 0.000 0.267 52 P C -0.440 176.909 177.300 0.082 0.000 1.200 52 P CA 0.050 63.190 63.100 0.066 0.000 0.772 52 P CB 0.998 32.715 31.700 0.030 0.000 0.855 53 V N 3.771 123.722 119.914 0.062 0.000 2.398 53 V HA 0.390 4.510 4.120 -0.000 0.000 0.286 53 V C 0.480 176.603 176.094 0.049 0.000 1.026 53 V CA -0.400 61.926 62.300 0.043 0.000 0.868 53 V CB 1.358 33.187 31.823 0.011 0.000 0.982 53 V HN 0.395 nan 8.190 nan 0.000 0.443 54 V N 1.694 121.640 119.914 0.053 0.000 3.046 54 V HA 0.661 4.781 4.120 -0.000 0.000 0.316 54 V C -0.663 175.474 176.094 0.072 0.000 1.104 54 V CA -0.744 61.617 62.300 0.102 0.000 1.006 54 V CB 2.304 34.176 31.823 0.082 0.000 1.058 54 V HN 0.833 nan 8.190 nan 0.000 0.440 55 H N 2.613 121.776 119.070 0.156 0.000 2.587 55 H HA 0.564 5.120 4.556 -0.000 0.000 0.325 55 H C -1.052 174.384 175.328 0.180 0.000 1.012 55 H CA -0.396 55.764 56.048 0.187 0.000 1.213 55 H CB 2.092 31.933 29.762 0.131 0.000 1.431 55 H HN 0.578 nan 8.280 nan 0.000 0.492 56 I N 3.408 124.175 120.570 0.328 0.000 2.371 56 I HA 0.243 4.412 4.170 -0.000 0.000 0.282 56 I C 0.984 177.234 176.117 0.221 0.000 1.031 56 I CA 0.000 61.411 61.300 0.185 0.000 1.180 56 I CB 0.994 38.989 38.000 -0.009 0.000 1.336 56 I HN 0.950 nan 8.210 nan 0.000 0.467 57 G N 5.773 114.669 108.800 0.161 0.000 2.527 57 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.262 57 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.262 57 G C 0.234 175.227 174.900 0.155 0.000 1.153 57 G CA 0.219 45.398 45.100 0.133 0.000 0.954 57 G HN 0.505 nan 8.290 nan 0.000 0.552 58 D N 2.002 122.489 120.400 0.145 0.000 2.407 58 D HA 0.254 4.894 4.640 -0.000 0.000 0.208 58 D C 0.890 177.281 176.300 0.152 0.000 1.083 58 D CA 0.466 54.549 54.000 0.139 0.000 0.844 58 D CB 0.356 41.206 40.800 0.083 0.000 0.967 58 D HN 0.582 nan 8.370 nan 0.000 0.506 59 E N 0.243 120.533 120.200 0.151 0.000 2.277 59 E HA 0.402 4.752 4.350 -0.000 0.000 0.274 59 E C -0.360 176.222 176.600 -0.030 0.000 1.022 59 E CA -0.215 56.203 56.400 0.030 0.000 0.853 59 E CB 1.513 31.213 29.700 0.000 0.000 1.086 59 E HN -0.188 nan 8.360 nan 0.000 0.397 60 S N 1.483 117.020 115.700 -0.271 0.000 2.508 60 S HA 0.415 4.885 4.470 -0.000 0.000 0.284 60 S C -1.247 173.098 174.600 -0.425 0.000 1.192 60 S CA -0.664 57.314 58.200 -0.370 0.000 1.070 60 S CB 0.409 63.388 63.200 -0.369 0.000 1.004 60 S HN 0.312 nan 8.310 nan 0.000 0.493 61 W N 1.687 122.893 121.300 -0.157 0.000 2.936 61 W HA 0.540 5.200 4.660 -0.000 0.000 0.338 61 W C -0.005 176.479 176.519 -0.057 0.000 1.121 61 W CA -0.874 56.425 57.345 -0.076 0.000 1.209 61 W CB 0.951 30.386 29.460 -0.042 0.000 1.420 61 W HN 0.231 nan 8.180 nan 0.000 0.516 62 R N 2.377 123.001 120.500 0.206 0.000 2.407 62 R HA 0.510 4.850 4.340 -0.000 0.000 0.303 62 R C -0.433 175.982 176.300 0.193 0.000 0.981 62 R CA -0.927 55.261 56.100 0.146 0.000 0.905 62 R CB 1.527 31.867 30.300 0.068 0.000 1.099 62 R HN 0.534 nan 8.270 nan 0.000 0.459 63 M N 3.901 123.609 119.600 0.179 0.000 2.108 63 M HA 0.242 4.722 4.480 -0.000 0.000 0.347 63 M C 0.140 176.583 176.300 0.239 0.000 1.326 63 M CA -0.260 55.137 55.300 0.162 0.000 1.126 63 M CB 0.874 33.537 32.600 0.106 0.000 1.606 63 M HN 0.102 nan 8.290 nan 0.000 0.462 64 M N 3.128 122.854 119.600 0.210 0.000 3.436 64 M HA 0.104 4.583 4.480 -0.000 0.000 0.240 64 M C 1.148 177.560 176.300 0.187 0.000 1.469 64 M CA 0.252 55.714 55.300 0.270 0.000 1.622 64 M CB -1.408 31.293 32.600 0.169 0.000 1.098 64 M HN 0.621 nan 8.290 nan 0.000 0.568 65 T N 0.552 115.179 114.554 0.121 0.000 2.685 65 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 65 T C 1.732 176.376 174.700 -0.092 0.000 1.034 65 T CA 2.439 64.497 62.100 -0.071 0.000 1.149 65 T CB -0.250 68.469 68.868 -0.248 0.000 0.860 65 T HN 0.709 nan 8.240 nan 0.000 0.449 66 T N -0.430 114.109 114.554 -0.026 0.000 3.163 66 T HA 0.004 4.354 4.350 -0.000 0.000 0.260 66 T C 0.822 175.528 174.700 0.010 0.000 1.156 66 T CA 0.562 62.640 62.100 -0.036 0.000 1.072 66 T CB -0.048 68.839 68.868 0.032 0.000 0.937 66 T HN 0.185 nan 8.240 nan 0.000 0.528 67 D N 0.656 121.082 120.400 0.044 0.000 2.463 67 D HA 0.250 4.890 4.640 -0.000 0.000 0.224 67 D C 0.389 176.694 176.300 0.009 0.000 1.174 67 D CA -0.211 53.820 54.000 0.052 0.000 0.829 67 D CB 0.039 40.901 40.800 0.103 0.000 0.993 67 D HN 0.478 nan 8.370 nan 0.000 0.497 68 M N 1.367 120.950 119.600 -0.030 0.000 2.245 68 M HA 0.199 4.679 4.480 -0.000 0.000 0.335 68 M C -0.563 175.702 176.300 -0.057 0.000 1.155 68 M CA 0.568 55.831 55.300 -0.061 0.000 1.055 68 M CB 0.428 33.004 32.600 -0.041 0.000 1.670 68 M HN 0.055 nan 8.290 nan 0.000 0.447 69 A N 3.458 126.208 122.820 -0.117 0.000 2.606 69 A HA 0.546 4.866 4.320 -0.000 0.000 0.293 69 A C -1.145 176.353 177.584 -0.144 0.000 1.082 69 A CA -0.676 51.303 52.037 -0.097 0.000 0.685 69 A CB 1.676 20.642 19.000 -0.057 0.000 1.284 69 A HN 0.720 nan 8.150 nan 0.000 0.408 70 S N 0.179 115.824 115.700 -0.091 0.000 2.489 70 S HA 0.573 5.043 4.470 -0.000 0.000 0.277 70 S C -0.731 173.805 174.600 -0.106 0.000 1.230 70 S CA -0.271 57.871 58.200 -0.097 0.000 1.053 70 S CB 0.127 63.295 63.200 -0.053 0.000 0.955 70 S HN 1.006 nan 8.310 nan 0.000 0.488 71 V N 8.239 128.059 119.914 -0.156 0.000 2.604 71 V HA 0.536 4.655 4.120 -0.000 0.000 0.305 71 V C -2.143 173.908 176.094 -0.071 0.000 1.043 71 V CA -2.041 60.182 62.300 -0.128 0.000 0.888 71 V CB 2.253 33.881 31.823 -0.325 0.000 0.995 71 V HN 0.766 nan 8.190 nan 0.000 0.429 72 P HA 0.044 nan 4.420 nan 0.000 0.268 72 P C 1.073 178.373 177.300 0.000 0.000 1.204 72 P CA 0.205 63.307 63.100 0.004 0.000 0.768 72 P CB 1.127 32.845 31.700 0.030 0.000 0.842 73 V N 1.369 121.267 119.914 -0.027 0.000 2.688 73 V HA -0.221 3.899 4.120 -0.000 0.000 0.256 73 V C 2.119 178.202 176.094 -0.019 0.000 1.084 73 V CA 2.194 64.469 62.300 -0.043 0.000 1.103 73 V CB -2.146 29.644 31.823 -0.055 0.000 0.688 73 V HN 0.610 nan 8.190 nan 0.000 0.480 74 S N 1.526 117.225 115.700 -0.001 0.000 2.474 74 S HA -0.054 4.415 4.470 -0.000 0.000 0.235 74 S C 1.647 176.256 174.600 0.015 0.000 0.997 74 S CA 1.138 59.339 58.200 0.002 0.000 0.949 74 S CB -0.364 62.836 63.200 -0.000 0.000 0.766 74 S HN 1.148 nan 8.310 nan 0.000 0.517 75 V N -1.753 118.194 119.914 0.054 0.000 3.621 75 V HA 0.496 4.616 4.120 -0.000 0.000 0.285 75 V C 0.478 176.691 176.094 0.198 0.000 1.346 75 V CA -0.557 61.790 62.300 0.078 0.000 1.104 75 V CB -0.842 31.046 31.823 0.109 0.000 0.913 75 V HN 0.419 nan 8.190 nan 0.000 0.432 76 I N 2.627 123.293 120.570 0.160 0.000 2.396 76 I HA 0.505 4.675 4.170 -0.000 0.000 0.289 76 I C 1.404 177.571 176.117 0.083 0.000 1.056 76 I CA 0.386 61.797 61.300 0.185 0.000 1.365 76 I CB 0.796 38.765 38.000 -0.052 0.000 1.407 76 I HN 0.302 nan 8.210 nan 0.000 0.509 77 G N 5.721 114.601 108.800 0.132 0.000 2.624 77 G HA2 0.184 4.144 3.960 -0.000 0.000 0.217 77 G HA3 0.184 4.144 3.960 -0.000 0.000 0.217 77 G C -0.187 174.797 174.900 0.140 0.000 1.506 77 G CA -0.462 44.692 45.100 0.090 0.000 1.072 77 G HN 0.740 nan 8.290 nan 0.000 0.568 78 E N -0.257 120.013 120.200 0.116 0.000 2.383 78 E HA 0.217 4.567 4.350 -0.000 0.000 0.264 78 E C -0.283 176.421 176.600 0.173 0.000 1.050 78 E CA -0.424 56.054 56.400 0.131 0.000 0.896 78 E CB 1.297 31.032 29.700 0.059 0.000 0.982 78 E HN 0.422 nan 8.360 nan 0.000 0.424 79 E N 2.246 122.534 120.200 0.146 0.000 2.299 79 E HA 0.038 4.388 4.350 -0.000 0.000 0.272 79 E C -0.079 176.465 176.600 -0.095 0.000 1.043 79 E CA -0.299 56.067 56.400 -0.057 0.000 0.895 79 E CB 1.053 30.720 29.700 -0.054 0.000 1.011 79 E HN 0.531 nan 8.360 nan 0.000 0.432 80 V N 3.732 123.546 119.914 -0.167 0.000 2.795 80 V HA 0.292 4.412 4.120 -0.000 0.000 0.243 80 V C 0.458 176.484 176.094 -0.113 0.000 1.069 80 V CA 1.107 63.333 62.300 -0.123 0.000 1.089 80 V CB 0.333 32.066 31.823 -0.149 0.000 0.756 80 V HN 0.751 nan 8.190 nan 0.000 0.471 81 A N -1.019 121.710 122.820 -0.152 0.000 2.581 81 A HA 0.632 4.952 4.320 -0.000 0.000 0.290 81 A C -2.116 175.413 177.584 -0.093 0.000 1.119 81 A CA -0.398 51.585 52.037 -0.090 0.000 0.670 81 A CB 1.553 20.519 19.000 -0.058 0.000 1.280 81 A HN 0.072 nan 8.150 nan 0.000 0.425 82 D N 0.534 120.927 120.400 -0.012 0.000 2.629 82 D HA 0.520 5.160 4.640 -0.000 0.000 0.250 82 D C -0.760 175.598 176.300 0.098 0.000 1.126 82 D CA -0.200 53.819 54.000 0.030 0.000 0.852 82 D CB 1.488 42.317 40.800 0.048 0.000 1.335 82 D HN 0.391 nan 8.370 nan 0.000 0.518 83 L N 2.980 124.241 121.223 0.064 0.000 3.062 83 L HA 0.139 4.479 4.340 -0.000 0.000 0.255 83 L C 1.752 178.516 176.870 -0.178 0.000 1.274 83 L CA -0.211 54.591 54.840 -0.063 0.000 1.047 83 L CB 0.326 42.336 42.059 -0.081 0.000 1.402 83 L HN 0.220 nan 8.230 nan 0.000 0.550 84 S N -0.192 115.502 115.700 -0.010 0.000 2.400 84 S HA -0.177 4.293 4.470 -0.000 0.000 0.232 84 S C 1.948 176.430 174.600 -0.197 0.000 1.025 84 S CA 1.466 59.597 58.200 -0.114 0.000 0.993 84 S CB -0.307 62.942 63.200 0.081 0.000 0.808 84 S HN 0.647 nan 8.310 nan 0.000 0.478 85 H N 0.363 119.352 119.070 -0.136 0.000 2.545 85 H HA 0.151 4.707 4.556 -0.000 0.000 0.282 85 H C 0.988 176.233 175.328 -0.139 0.000 1.020 85 H CA 0.654 56.634 56.048 -0.113 0.000 1.243 85 H CB -0.157 29.568 29.762 -0.061 0.000 1.377 85 H HN 0.186 nan 8.280 nan 0.000 0.581 86 R N 1.168 121.351 120.500 -0.528 0.000 2.468 86 R HA 0.058 4.398 4.340 -0.000 0.000 0.280 86 R C 1.732 177.788 176.300 -0.407 0.000 0.963 86 R CA 0.263 56.114 56.100 -0.414 0.000 1.083 86 R CB 0.097 30.144 30.300 -0.421 0.000 1.200 86 R HN 0.599 nan 8.270 nan 0.000 0.541 87 E N 1.644 121.496 120.200 -0.579 0.000 2.136 87 E HA -0.282 4.068 4.350 -0.000 0.000 0.202 87 E C 1.488 177.914 176.600 -0.290 0.000 1.019 87 E CA 1.528 57.481 56.400 -0.745 0.000 0.819 87 E CB -0.051 29.252 29.700 -0.663 0.000 0.739 87 E HN 0.337 nan 8.360 nan 0.000 0.458 88 N N -0.123 118.472 118.700 -0.174 0.000 2.120 88 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 88 N C 1.374 176.854 175.510 -0.051 0.000 1.024 88 N CA 1.491 54.497 53.050 -0.073 0.000 0.852 88 N CB -0.043 38.414 38.487 -0.050 0.000 1.003 88 N HN 0.219 nan 8.380 nan 0.000 0.424 89 D N 0.851 121.207 120.400 -0.074 0.000 2.117 89 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 89 D C 2.077 178.359 176.300 -0.029 0.000 0.982 89 D CA 0.587 54.559 54.000 -0.046 0.000 0.828 89 D CB -0.157 40.612 40.800 -0.051 0.000 0.967 89 D HN 0.378 nan 8.370 nan 0.000 0.464 90 I N 0.969 121.516 120.570 -0.038 0.000 2.226 90 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 90 I C 2.341 178.506 176.117 0.079 0.000 1.100 90 I CA 1.076 62.397 61.300 0.035 0.000 1.374 90 I CB -0.098 37.962 38.000 0.099 0.000 1.057 90 I HN -0.086 nan 8.210 nan 0.000 0.413 91 K N 0.762 121.216 120.400 0.089 0.000 2.063 91 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 91 K C 1.826 178.475 176.600 0.083 0.000 1.048 91 K CA 1.893 58.251 56.287 0.119 0.000 0.928 91 K CB -0.372 32.196 32.500 0.113 0.000 0.713 91 K HN 0.443 nan 8.250 nan 0.000 0.442 92 N N 0.443 119.169 118.700 0.044 0.000 2.166 92 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 92 N C 1.878 177.385 175.510 -0.004 0.000 1.019 92 N CA 0.764 53.831 53.050 0.028 0.000 0.856 92 N CB -0.096 38.398 38.487 0.010 0.000 0.993 92 N HN 0.176 nan 8.380 nan 0.000 0.426 93 A N 1.450 124.253 122.820 -0.028 0.000 1.877 93 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 93 A C 2.125 179.635 177.584 -0.123 0.000 1.186 93 A CA 1.124 53.106 52.037 -0.092 0.000 0.620 93 A CB -0.678 18.268 19.000 -0.091 0.000 0.822 93 A HN 0.182 nan 8.150 nan 0.000 0.443 94 I N -0.064 120.477 120.570 -0.049 0.000 2.252 94 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 94 I C 2.083 178.194 176.117 -0.010 0.000 1.102 94 I CA 1.179 62.459 61.300 -0.033 0.000 1.385 94 I CB -0.513 37.558 38.000 0.119 0.000 1.064 94 I HN 0.282 nan 8.210 nan 0.000 0.414 95 N N 0.832 119.579 118.700 0.078 0.000 2.244 95 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 95 N C 1.830 177.348 175.510 0.014 0.000 1.016 95 N CA 1.111 54.255 53.050 0.157 0.000 0.866 95 N CB -0.297 38.342 38.487 0.253 0.000 0.980 95 N HN 0.233 nan 8.380 nan 0.000 0.430 96 L N 0.961 122.152 121.223 -0.054 0.000 2.056 96 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 96 L C 2.246 178.987 176.870 -0.216 0.000 1.078 96 L CA 1.375 56.160 54.840 -0.092 0.000 0.749 96 L CB -0.643 41.356 42.059 -0.099 0.000 0.901 96 L HN 0.100 nan 8.230 nan 0.000 0.433 97 M N -1.928 117.452 119.600 -0.367 0.000 2.159 97 M HA -0.222 4.258 4.480 -0.000 0.000 0.263 97 M C 1.729 177.610 176.300 -0.699 0.000 1.063 97 M CA 1.922 56.888 55.300 -0.557 0.000 1.110 97 M CB -0.094 32.059 32.600 -0.745 0.000 1.374 97 M HN 0.262 nan 8.290 nan 0.000 0.411 98 F N -1.640 117.943 119.950 -0.612 0.000 2.220 98 F HA 0.041 4.568 4.527 -0.000 0.000 0.290 98 F C 1.184 176.388 175.800 -0.993 0.000 1.080 98 F CA 1.080 58.417 58.000 -1.106 0.000 1.318 98 F CB -0.622 37.232 39.000 -1.910 0.000 1.063 98 F HN 0.212 nan 8.300 nan 0.000 0.498 99 W N -0.689 120.709 121.300 0.162 0.000 3.132 99 W HA 0.461 5.121 4.660 0.000 0.000 0.364 99 W C 1.628 178.172 176.519 0.042 0.000 1.129 99 W CA 0.135 57.534 57.345 0.090 0.000 1.815 99 W CB -0.297 29.211 29.460 0.081 0.000 1.099 99 W HN 0.134 nan 8.180 nan 0.000 0.605 100 G N 1.657 110.514 108.800 0.095 0.000 2.200 100 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.267 100 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.267 100 G C 0.292 175.241 174.900 0.083 0.000 0.993 100 G CA 0.703 45.838 45.100 0.058 0.000 0.701 100 G HN 0.341 nan 8.290 nan 0.000 0.524 101 I N 0.000 120.651 120.570 0.136 0.000 2.984 101 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 101 I CA 0.000 61.370 61.300 0.117 0.000 1.566 101 I CB 0.000 38.097 38.000 0.161 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494