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 1vs7_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.299 176.300 -0.001 0.000 0.893 5 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 5 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 6 I N 2.384 122.953 120.570 -0.001 0.000 2.833 6 I HA 0.305 4.475 4.170 0.000 0.000 0.286 6 I C 0.019 176.135 176.117 -0.002 0.000 1.287 6 I CA -0.638 60.661 61.300 -0.002 0.000 1.046 6 I CB 0.985 38.984 38.000 -0.002 0.000 1.612 6 I HN -0.046 nan 8.210 nan 0.000 0.585 7 R N 5.702 126.201 120.500 -0.001 0.000 2.483 7 R HA 0.158 4.498 4.340 0.000 0.000 0.329 7 R C -0.206 176.093 176.300 -0.003 0.000 0.961 7 R CA 0.226 56.325 56.100 -0.001 0.000 1.041 7 R CB 0.155 30.454 30.300 -0.001 0.000 0.930 7 R HN 0.656 nan 8.270 nan 0.000 0.413 8 I N 3.152 123.720 120.570 -0.003 0.000 2.428 8 I HA 0.408 4.578 4.170 0.000 0.000 0.279 8 I C -0.305 175.810 176.117 -0.004 0.000 1.040 8 I CA -1.180 60.118 61.300 -0.004 0.000 1.171 8 I CB 1.096 39.094 38.000 -0.004 0.000 1.312 8 I HN 0.310 nan 8.210 nan 0.000 0.470 9 R N 5.908 126.404 120.500 -0.006 0.000 2.641 9 R HA 0.566 4.906 4.340 0.000 0.000 0.269 9 R C -0.683 175.610 176.300 -0.010 0.000 1.074 9 R CA -0.515 55.580 56.100 -0.007 0.000 1.133 9 R CB 1.116 31.410 30.300 -0.010 0.000 1.029 9 R HN 0.739 nan 8.270 nan 0.000 0.488 10 L N 2.542 123.761 121.223 -0.008 0.000 2.573 10 L HA 0.319 4.659 4.340 0.000 0.000 0.260 10 L C -0.484 176.381 176.870 -0.009 0.000 0.997 10 L CA -0.248 54.587 54.840 -0.009 0.000 0.890 10 L CB 1.498 43.558 42.059 0.001 0.000 1.179 10 L HN 0.382 nan 8.230 nan 0.000 0.439 11 K N 3.001 123.379 120.400 -0.037 0.000 2.347 11 K HA 0.726 5.046 4.320 0.000 0.000 0.262 11 K C -0.471 176.065 176.600 -0.107 0.000 1.052 11 K CA -0.215 56.036 56.287 -0.061 0.000 0.946 11 K CB 2.194 34.638 32.500 -0.095 0.000 1.220 11 K HN 0.509 nan 8.250 nan 0.000 0.450 12 A N 2.929 125.731 122.820 -0.031 0.000 2.355 12 A HA 0.452 4.772 4.320 0.000 0.000 0.317 12 A C 0.096 177.757 177.584 0.128 0.000 1.094 12 A CA -0.732 51.298 52.037 -0.011 0.000 0.764 12 A CB 0.338 19.370 19.000 0.054 0.000 1.230 12 A HN 0.822 nan 8.150 nan 0.000 0.448 13 F N 0.167 120.163 119.950 0.076 0.000 2.407 13 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 13 F C 0.798 176.702 175.800 0.174 0.000 1.097 13 F CA 0.807 58.847 58.000 0.067 0.000 1.422 13 F CB 0.463 39.487 39.000 0.039 0.000 1.067 13 F HN 0.649 nan 8.300 nan 0.000 0.539 14 D N -0.805 119.827 120.400 0.386 0.000 2.425 14 D HA 0.045 4.685 4.640 0.000 0.000 0.240 14 D C 1.081 177.549 176.300 0.279 0.000 1.080 14 D CA -0.455 53.760 54.000 0.360 0.000 0.836 14 D CB 0.601 41.519 40.800 0.196 0.000 1.125 14 D HN 0.090 nan 8.370 nan 0.000 0.525 15 H N 4.095 123.199 119.070 0.056 0.000 2.387 15 H HA -0.100 4.456 4.556 0.000 0.000 0.299 15 H C 1.575 176.846 175.328 -0.095 0.000 1.090 15 H CA 1.308 57.222 56.048 -0.223 0.000 1.332 15 H CB -0.117 29.225 29.762 -0.700 0.000 1.386 15 H HN 0.457 nan 8.280 nan 0.000 0.516 16 R N 0.627 120.597 120.500 -0.882 0.000 2.193 16 R HA -0.029 4.311 4.340 0.000 0.000 0.229 16 R C 2.369 178.527 176.300 -0.238 0.000 1.110 16 R CA 0.826 56.550 56.100 -0.627 0.000 0.988 16 R CB -0.074 29.930 30.300 -0.493 0.000 0.871 16 R HN 0.398 nan 8.270 nan 0.000 0.458 17 L N 0.016 121.165 121.223 -0.124 0.000 2.253 17 L HA 0.085 4.425 4.340 0.000 0.000 0.205 17 L C 1.817 178.668 176.870 -0.032 0.000 1.078 17 L CA 1.216 56.029 54.840 -0.046 0.000 0.805 17 L CB -0.486 41.578 42.059 0.008 0.000 0.963 17 L HN 0.303 nan 8.230 nan 0.000 0.459 18 I N 0.505 121.067 120.570 -0.014 0.000 2.493 18 I HA -0.265 3.905 4.170 0.000 0.000 0.254 18 I C 1.680 177.785 176.117 -0.020 0.000 1.160 18 I CA 1.189 62.490 61.300 0.002 0.000 1.445 18 I CB 0.009 38.036 38.000 0.046 0.000 1.086 18 I HN 0.256 nan 8.210 nan 0.000 0.433 19 D N 0.433 120.801 120.400 -0.054 0.000 2.178 19 D HA -0.180 4.460 4.640 0.000 0.000 0.202 19 D C 2.149 178.423 176.300 -0.044 0.000 0.974 19 D CA 1.044 55.011 54.000 -0.054 0.000 0.841 19 D CB -0.083 40.663 40.800 -0.091 0.000 0.953 19 D HN 0.504 nan 8.370 nan 0.000 0.478 20 Q N 0.025 119.797 119.800 -0.048 0.000 2.096 20 Q HA 0.067 4.407 4.340 0.000 0.000 0.197 20 Q C 2.158 178.144 176.000 -0.023 0.000 0.964 20 Q CA 1.149 56.931 55.803 -0.035 0.000 0.838 20 Q CB 0.004 28.720 28.738 -0.036 0.000 0.906 20 Q HN 0.216 nan 8.270 nan 0.000 0.444 21 A N 0.505 123.313 122.820 -0.020 0.000 1.897 21 A HA -0.146 4.174 4.320 0.000 0.000 0.215 21 A C 2.217 179.794 177.584 -0.012 0.000 1.181 21 A CA 1.730 53.758 52.037 -0.014 0.000 0.620 21 A CB -0.923 18.070 19.000 -0.012 0.000 0.821 21 A HN 0.335 nan 8.150 nan 0.000 0.443 22 T N -0.467 114.080 114.554 -0.011 0.000 2.759 22 T HA -0.062 4.288 4.350 0.000 0.000 0.269 22 T C 1.893 176.588 174.700 -0.009 0.000 1.042 22 T CA 2.071 64.166 62.100 -0.007 0.000 1.140 22 T CB -0.382 68.483 68.868 -0.005 0.000 0.864 22 T HN 0.510 nan 8.240 nan 0.000 0.455 23 A N 0.380 123.193 122.820 -0.012 0.000 1.930 23 A HA 0.107 4.427 4.320 0.000 0.000 0.215 23 A C 2.104 179.682 177.584 -0.010 0.000 1.176 23 A CA 1.679 53.709 52.037 -0.012 0.000 0.632 23 A CB -0.648 18.343 19.000 -0.015 0.000 0.819 23 A HN 0.525 nan 8.150 nan 0.000 0.445 24 E N 0.319 120.512 120.200 -0.011 0.000 2.171 24 E HA -0.160 4.190 4.350 0.000 0.000 0.197 24 E C 1.570 178.165 176.600 -0.008 0.000 0.997 24 E CA 1.430 57.824 56.400 -0.010 0.000 0.810 24 E CB -0.300 29.394 29.700 -0.011 0.000 0.738 24 E HN 0.708 nan 8.360 nan 0.000 0.467 25 I N -1.212 119.354 120.570 -0.008 0.000 2.852 25 I HA -0.114 4.056 4.170 0.000 0.000 0.264 25 I C 1.885 177.998 176.117 -0.005 0.000 1.179 25 I CA 0.144 61.441 61.300 -0.006 0.000 1.480 25 I CB 0.115 38.111 38.000 -0.006 0.000 1.111 25 I HN -0.018 nan 8.210 nan 0.000 0.441 26 V N 0.952 120.863 119.914 -0.006 0.000 2.323 26 V HA -0.239 3.881 4.120 0.000 0.000 0.244 26 V C 2.500 178.591 176.094 -0.005 0.000 1.041 26 V CA 1.911 64.208 62.300 -0.005 0.000 1.025 26 V CB -0.541 31.279 31.823 -0.005 0.000 0.656 26 V HN 0.456 nan 8.190 nan 0.000 0.451 27 E N 0.338 120.535 120.200 -0.006 0.000 2.038 27 E HA -0.255 4.095 4.350 0.000 0.000 0.195 27 E C 2.178 178.775 176.600 -0.005 0.000 1.000 27 E CA 2.153 58.550 56.400 -0.006 0.000 0.803 27 E CB -0.202 29.494 29.700 -0.007 0.000 0.750 27 E HN 0.589 nan 8.360 nan 0.000 0.448 28 T N 0.518 115.069 114.554 -0.005 0.000 2.881 28 T HA -0.091 4.259 4.350 0.000 0.000 0.270 28 T C 1.718 176.415 174.700 -0.004 0.000 1.068 28 T CA 1.131 63.228 62.100 -0.005 0.000 1.131 28 T CB -0.160 68.704 68.868 -0.005 0.000 0.871 28 T HN 0.332 nan 8.240 nan 0.000 0.479 29 A N 1.263 124.081 122.820 -0.004 0.000 1.970 29 A HA 0.073 4.393 4.320 0.000 0.000 0.216 29 A C 2.137 179.720 177.584 -0.003 0.000 1.170 29 A CA 0.804 52.839 52.037 -0.003 0.000 0.645 29 A CB -0.289 18.709 19.000 -0.003 0.000 0.816 29 A HN 0.196 nan 8.150 nan 0.000 0.447 30 K N 0.287 120.685 120.400 -0.003 0.000 2.574 30 K HA -0.000 4.320 4.320 0.000 0.000 0.193 30 K C 0.465 177.064 176.600 -0.003 0.000 1.035 30 K CA 0.421 56.706 56.287 -0.003 0.000 0.982 30 K CB -0.183 32.316 32.500 -0.003 0.000 0.795 30 K HN 0.448 nan 8.250 nan 0.000 0.491 31 R N -0.610 119.888 120.500 -0.003 0.000 2.696 31 R HA 0.049 4.389 4.340 0.000 0.000 0.355 31 R C 0.707 177.005 176.300 -0.002 0.000 1.138 31 R CA 0.034 56.132 56.100 -0.003 0.000 1.059 31 R CB 0.718 31.016 30.300 -0.003 0.000 1.380 31 R HN 0.118 nan 8.270 nan 0.000 0.578 32 T N -3.091 111.462 114.554 -0.002 0.000 3.680 32 T HA 0.070 4.420 4.350 0.000 0.000 0.212 32 T C 1.296 175.995 174.700 -0.002 0.000 0.820 32 T CA 0.589 62.688 62.100 -0.002 0.000 1.037 32 T CB -0.772 68.094 68.868 -0.002 0.000 1.004 32 T HN 0.216 nan 8.240 nan 0.000 0.339 33 G N 1.662 110.461 108.800 -0.002 0.000 2.609 33 G HA2 0.430 4.390 3.960 0.000 0.000 0.167 33 G HA3 0.430 4.390 3.960 0.000 0.000 0.167 33 G C 0.955 175.854 174.900 -0.002 0.000 1.668 33 G CA 1.801 46.900 45.100 -0.002 0.000 0.886 33 G HN 1.473 nan 8.290 nan 0.000 0.378 34 A N -3.117 119.702 122.820 -0.001 0.000 2.757 34 A HA 0.196 4.516 4.320 0.000 0.000 0.124 34 A C 1.694 179.277 177.584 -0.001 0.000 1.463 34 A CA 1.168 53.204 52.037 -0.001 0.000 2.270 34 A CB -0.885 18.114 19.000 -0.001 0.000 2.291 34 A HN 0.418 nan 8.150 nan 0.000 0.989 35 Q N 0.131 119.930 119.800 -0.001 0.000 2.082 35 Q HA -0.107 4.233 4.340 0.000 0.000 0.211 35 Q C -0.238 175.761 176.000 -0.001 0.000 1.002 35 Q CA 2.456 58.258 55.803 -0.001 0.000 0.868 35 Q CB -0.327 28.411 28.738 -0.001 0.000 0.931 35 Q HN 1.245 nan 8.270 nan 0.000 0.414 36 V N 1.394 121.307 119.914 -0.001 0.000 4.056 36 V HA -0.290 3.830 4.120 0.000 0.000 0.459 36 V C 1.153 177.247 176.094 -0.001 0.000 0.682 36 V CA 0.835 63.134 62.300 -0.001 0.000 1.872 36 V CB -0.822 31.000 31.823 -0.001 0.000 2.268 36 V HN 0.525 nan 8.190 nan 0.000 0.494 37 R N 2.632 123.132 120.500 -0.000 0.000 2.264 37 R HA -0.046 4.294 4.340 0.000 0.000 0.223 37 R C 0.907 177.207 176.300 0.001 0.000 1.090 37 R CA 2.417 58.518 56.100 0.000 0.000 0.857 37 R CB -0.345 29.955 30.300 0.001 0.000 0.835 37 R HN 2.203 nan 8.270 nan 0.000 0.428 38 G N -1.248 107.552 108.800 0.001 0.000 2.329 38 G HA2 0.051 4.011 3.960 0.000 0.000 0.308 38 G HA3 0.051 4.011 3.960 0.000 0.000 0.308 38 G C -2.950 171.952 174.900 0.002 0.000 1.587 38 G CA -0.636 44.464 45.100 0.001 0.000 0.978 38 G HN 0.226 nan 8.290 nan 0.000 0.685 39 P HA 0.309 nan 4.420 nan 0.000 0.271 39 P C 0.346 177.650 177.300 0.006 0.000 1.380 39 P CA -0.020 63.082 63.100 0.003 0.000 0.992 39 P CB -0.074 31.627 31.700 0.001 0.000 1.230 40 I N 3.222 123.797 120.570 0.008 0.000 2.315 40 I HA 0.362 4.532 4.170 0.000 0.000 0.291 40 I C -1.514 174.613 176.117 0.016 0.000 1.006 40 I CA -3.058 58.249 61.300 0.011 0.000 1.265 40 I CB 1.734 39.740 38.000 0.009 0.000 1.387 40 I HN 0.025 nan 8.210 nan 0.000 0.475 41 P HA -0.029 nan 4.420 nan 0.000 0.214 41 P C 0.269 177.590 177.300 0.035 0.000 1.162 41 P CA 0.600 63.717 63.100 0.030 0.000 0.874 41 P CB 0.309 32.026 31.700 0.027 0.000 0.784 42 L N -2.296 118.943 121.223 0.028 0.000 0.585 42 L HA -0.111 4.229 4.340 0.000 0.000 0.356 42 L C -2.152 174.739 176.870 0.035 0.000 0.973 42 L CA -0.012 54.844 54.840 0.026 0.000 1.223 42 L CB -2.648 39.426 42.059 0.025 0.000 0.012 42 L HN 0.171 nan 8.230 nan 0.000 0.091 43 P HA 0.087 nan 4.420 nan 0.000 0.268 43 P C -0.633 176.690 177.300 0.040 0.000 1.208 43 P CA -0.000 63.117 63.100 0.028 0.000 0.777 43 P CB 0.312 32.021 31.700 0.016 0.000 0.875 44 T N 3.242 117.823 114.554 0.044 0.000 3.029 44 T HA 0.218 4.568 4.350 0.000 0.000 0.346 44 T C 0.524 175.219 174.700 -0.008 0.000 1.211 44 T CA -0.476 61.651 62.100 0.045 0.000 1.009 44 T CB -0.175 68.758 68.868 0.110 0.000 1.084 44 T HN 0.246 nan 8.240 nan 0.000 0.536 45 R N 3.773 124.267 120.500 -0.011 0.000 2.483 45 R HA 0.042 4.382 4.340 0.000 0.000 0.329 45 R C 0.559 176.825 176.300 -0.058 0.000 0.961 45 R CA 0.353 56.437 56.100 -0.027 0.000 1.041 45 R CB 0.250 30.543 30.300 -0.011 0.000 0.930 45 R HN 0.576 nan 8.270 nan 0.000 0.413 46 K N 3.047 123.400 120.400 -0.078 0.000 2.473 46 K HA 0.203 4.523 4.320 0.000 0.000 0.246 46 K C -0.772 175.739 176.600 -0.148 0.000 1.011 46 K CA -0.825 55.392 56.287 -0.117 0.000 0.984 46 K CB 1.481 33.913 32.500 -0.114 0.000 1.250 46 K HN 0.262 nan 8.250 nan 0.000 0.454 47 E N 5.151 125.240 120.200 -0.186 0.000 2.152 47 E HA 0.123 4.473 4.350 0.000 0.000 0.285 47 E C -0.102 176.182 176.600 -0.525 0.000 1.043 47 E CA -0.396 55.816 56.400 -0.314 0.000 0.839 47 E CB 0.977 30.508 29.700 -0.281 0.000 1.069 47 E HN 0.649 nan 8.360 nan 0.000 0.399 48 R N 1.348 121.528 120.500 -0.534 0.000 2.797 48 R HA 0.741 5.081 4.340 0.000 0.000 0.251 48 R C -0.646 175.213 176.300 -0.734 0.000 1.107 48 R CA -0.671 55.123 56.100 -0.510 0.000 1.084 48 R CB 0.888 31.065 30.300 -0.204 0.000 1.205 48 R HN 0.200 nan 8.270 nan 0.000 0.515 49 F N -1.314 118.655 119.950 0.032 0.000 2.675 49 F HA 0.514 5.041 4.527 0.000 0.000 0.324 49 F C -0.435 175.355 175.800 -0.017 0.000 1.106 49 F CA -0.812 57.198 58.000 0.017 0.000 0.970 49 F CB 2.656 41.679 39.000 0.039 0.000 1.385 49 F HN 0.454 nan 8.300 nan 0.000 0.489 50 T N 1.362 116.026 114.554 0.183 0.000 2.881 50 T HA 0.659 5.009 4.350 0.000 0.000 0.290 50 T C -1.692 172.968 174.700 -0.066 0.000 1.000 50 T CA -0.666 61.442 62.100 0.013 0.000 0.978 50 T CB 1.807 70.683 68.868 0.014 0.000 0.997 50 T HN 0.601 nan 8.240 nan 0.000 0.443 51 V N 3.906 123.710 119.914 -0.184 0.000 2.969 51 V HA 0.560 4.680 4.120 0.000 0.000 0.304 51 V C -1.581 174.397 176.094 -0.193 0.000 1.192 51 V CA -1.058 61.120 62.300 -0.205 0.000 0.962 51 V CB 1.845 33.490 31.823 -0.298 0.000 1.045 51 V HN 0.794 nan 8.190 nan 0.000 0.428 52 L N 5.918 127.067 121.223 -0.123 0.000 2.462 52 L HA 0.307 4.647 4.340 0.000 0.000 0.272 52 L C 1.279 178.096 176.870 -0.088 0.000 1.166 52 L CA 0.915 55.702 54.840 -0.089 0.000 0.880 52 L CB 0.853 42.877 42.059 -0.058 0.000 1.142 52 L HN 0.763 nan 8.230 nan 0.000 0.473 53 I N 0.831 121.356 120.570 -0.073 0.000 2.617 53 I HA -0.053 4.117 4.170 0.000 0.000 0.256 53 I C 1.090 177.200 176.117 -0.012 0.000 1.167 53 I CA 0.462 61.736 61.300 -0.043 0.000 1.469 53 I CB 0.367 38.352 38.000 -0.025 0.000 1.098 53 I HN 0.620 nan 8.210 nan 0.000 0.436 54 S N 2.241 117.936 115.700 -0.009 0.000 2.480 54 S HA 0.427 4.897 4.470 0.000 0.000 0.286 54 S C -2.340 172.273 174.600 0.021 0.000 1.180 54 S CA -1.552 56.655 58.200 0.011 0.000 1.075 54 S CB 0.972 64.182 63.200 0.017 0.000 0.996 54 S HN 0.100 nan 8.310 nan 0.000 0.487 55 P HA 0.195 nan 4.420 nan 0.000 0.282 55 P C -0.475 176.910 177.300 0.140 0.000 1.274 55 P CA 0.321 63.457 63.100 0.059 0.000 0.770 55 P CB 0.108 31.835 31.700 0.044 0.000 0.867 56 H N 1.667 120.729 119.070 -0.013 0.000 4.358 56 H HA -0.203 4.353 4.556 0.000 0.000 0.268 56 H C -0.166 175.155 175.328 -0.011 0.000 0.606 56 H CA 0.657 56.698 56.048 -0.012 0.000 0.739 56 H CB -0.645 29.112 29.762 -0.009 0.000 1.122 56 H HN 0.480 nan 8.280 nan 0.000 0.308 57 V N 4.882 124.619 119.914 -0.295 0.000 3.912 57 V HA -0.383 3.737 4.120 0.000 0.000 0.553 57 V C 0.323 176.406 176.094 -0.018 0.000 0.768 57 V CA 1.730 63.961 62.300 -0.115 0.000 2.131 57 V CB -0.316 31.563 31.823 0.094 0.000 2.490 57 V HN 1.565 nan 8.190 nan 0.000 0.525 58 N N 0.142 118.840 118.700 -0.004 0.000 2.422 58 N HA -0.148 4.592 4.740 0.000 0.000 0.289 58 N C 0.411 175.909 175.510 -0.019 0.000 1.385 58 N CA 1.359 54.408 53.050 -0.002 0.000 0.639 58 N CB -0.472 38.023 38.487 0.013 0.000 0.914 58 N HN 0.909 nan 8.380 nan 0.000 0.516 59 K N 1.357 121.744 120.400 -0.023 0.000 1.991 59 K HA -0.055 4.265 4.320 0.000 0.000 0.207 59 K C 0.478 177.064 176.600 -0.023 0.000 1.045 59 K CA 0.963 57.234 56.287 -0.027 0.000 0.937 59 K CB 0.077 32.562 32.500 -0.025 0.000 0.720 59 K HN 0.280 nan 8.250 nan 0.000 0.438 60 D N 1.528 121.918 120.400 -0.017 0.000 2.417 60 D HA -0.083 4.557 4.640 0.000 0.000 0.240 60 D C 1.169 177.460 176.300 -0.016 0.000 1.062 60 D CA 0.578 54.569 54.000 -0.015 0.000 0.959 60 D CB 0.098 40.892 40.800 -0.009 0.000 0.877 60 D HN 0.370 nan 8.370 nan 0.000 0.528 61 A N 1.174 123.982 122.820 -0.020 0.000 1.994 61 A HA -0.069 4.251 4.320 0.000 0.000 0.202 61 A C 0.878 178.441 177.584 -0.035 0.000 1.286 61 A CA 0.708 52.732 52.037 -0.023 0.000 0.653 61 A CB 0.034 19.019 19.000 -0.025 0.000 0.926 61 A HN 0.174 nan 8.150 nan 0.000 0.494 62 R N -1.222 119.245 120.500 -0.055 0.000 3.577 62 R HA -0.132 4.208 4.340 0.000 0.000 0.589 62 R C -1.234 175.008 176.300 -0.097 0.000 0.309 62 R CA 1.089 57.141 56.100 -0.080 0.000 1.817 62 R CB -1.257 29.010 30.300 -0.055 0.000 1.018 62 R HN 0.891 nan 8.270 nan 0.000 0.587 63 D N 1.183 121.487 120.400 -0.159 0.000 2.349 63 D HA 0.020 4.660 4.640 0.000 0.000 0.224 63 D C -0.726 175.439 176.300 -0.225 0.000 1.323 63 D CA -0.364 53.537 54.000 -0.166 0.000 0.917 63 D CB 0.589 41.266 40.800 -0.205 0.000 1.524 63 D HN 0.258 nan 8.370 nan 0.000 0.505 64 Q N 2.562 122.343 119.800 -0.031 0.000 2.264 64 Q HA -0.021 4.319 4.340 0.000 0.000 0.296 64 Q C -0.405 175.761 176.000 0.276 0.000 1.103 64 Q CA 0.827 56.665 55.803 0.058 0.000 0.967 64 Q CB 0.127 28.898 28.738 0.055 0.000 1.090 64 Q HN 0.491 nan 8.270 nan 0.000 0.379 65 Y N 1.489 121.834 120.300 0.076 0.000 2.356 65 Y HA 0.240 4.790 4.550 0.000 0.000 0.334 65 Y C 0.821 176.762 175.900 0.068 0.000 0.958 65 Y CA -0.715 57.435 58.100 0.084 0.000 1.196 65 Y CB 1.496 40.033 38.460 0.129 0.000 1.137 65 Y HN 0.571 nan 8.280 nan 0.000 0.485 66 E N 3.749 124.019 120.200 0.116 0.000 2.267 66 E HA 0.567 4.917 4.350 0.000 0.000 0.258 66 E C -1.033 175.521 176.600 -0.077 0.000 1.074 66 E CA -0.805 55.576 56.400 -0.031 0.000 0.915 66 E CB 1.851 31.519 29.700 -0.054 0.000 1.186 66 E HN 0.690 nan 8.360 nan 0.000 0.439 67 I N 2.790 123.267 120.570 -0.155 0.000 2.605 67 I HA 0.076 4.246 4.170 0.000 0.000 0.252 67 I C -0.104 175.884 176.117 -0.215 0.000 1.500 67 I CA -0.369 60.802 61.300 -0.216 0.000 0.967 67 I CB -0.062 37.824 38.000 -0.191 0.000 1.465 67 I HN 0.580 nan 8.210 nan 0.000 0.495 68 R N 3.050 123.427 120.500 -0.205 0.000 3.151 68 R HA 0.389 4.729 4.340 0.000 0.000 0.283 68 R C -0.762 175.466 176.300 -0.120 0.000 1.140 68 R CA 0.102 56.077 56.100 -0.209 0.000 1.162 68 R CB -0.100 30.002 30.300 -0.330 0.000 1.121 68 R HN 0.391 nan 8.270 nan 0.000 0.552 69 T N 0.563 115.024 114.554 -0.156 0.000 3.305 69 T HA 0.141 4.492 4.350 0.000 0.000 0.309 69 T C -1.237 173.439 174.700 -0.040 0.000 0.889 69 T CA -0.627 61.491 62.100 0.030 0.000 1.386 69 T CB -0.025 68.904 68.868 0.102 0.000 0.929 69 T HN 0.451 nan 8.240 nan 0.000 0.538 70 H N 2.952 122.099 119.070 0.128 0.000 2.886 70 H HA 0.459 5.015 4.556 0.000 0.000 0.329 70 H C 0.391 175.754 175.328 0.059 0.000 1.044 70 H CA -0.028 56.073 56.048 0.088 0.000 1.456 70 H CB 0.930 30.765 29.762 0.122 0.000 1.464 70 H HN 0.581 nan 8.280 nan 0.000 0.573 71 L N 1.603 122.921 121.223 0.158 0.000 2.327 71 L HA 0.797 5.138 4.340 0.000 0.000 0.258 71 L C -0.950 175.960 176.870 0.067 0.000 1.024 71 L CA -1.117 53.773 54.840 0.083 0.000 0.825 71 L CB 2.462 44.549 42.059 0.047 0.000 1.386 71 L HN 0.298 nan 8.230 nan 0.000 0.417 72 R N 1.183 121.706 120.500 0.040 0.000 2.817 72 R HA 0.527 4.867 4.340 0.000 0.000 0.268 72 R C -0.500 175.810 176.300 0.016 0.000 1.027 72 R CA -0.659 55.458 56.100 0.028 0.000 0.928 72 R CB 1.669 31.983 30.300 0.023 0.000 1.228 72 R HN 0.740 nan 8.270 nan 0.000 0.469 73 L N 0.280 121.510 121.223 0.012 0.000 2.691 73 L HA 0.164 4.504 4.340 0.000 0.000 0.185 73 L C 1.073 177.946 176.870 0.004 0.000 1.081 73 L CA 1.141 55.986 54.840 0.007 0.000 0.865 73 L CB -0.467 41.596 42.059 0.008 0.000 1.370 73 L HN 0.468 nan 8.230 nan 0.000 0.488 74 V N 0.562 120.479 119.914 0.005 0.000 0.665 74 V HA -0.382 3.738 4.120 0.000 0.000 0.092 74 V C 0.533 176.628 176.094 0.002 0.000 1.146 74 V CA 2.093 64.394 62.300 0.003 0.000 3.179 74 V CB -1.554 30.270 31.823 0.001 0.000 0.385 74 V HN 0.854 nan 8.190 nan 0.000 0.368 75 D N 0.505 120.905 120.400 0.001 0.000 3.763 75 D HA -0.172 4.468 4.640 0.000 0.000 0.232 75 D C -0.557 175.743 176.300 -0.000 0.000 1.108 75 D CA 1.174 55.174 54.000 -0.000 0.000 1.117 75 D CB -0.887 39.913 40.800 0.001 0.000 0.846 75 D HN 0.685 nan 8.370 nan 0.000 0.405 76 I N 2.449 123.019 120.570 -0.001 0.000 2.532 76 I HA 0.235 4.405 4.170 0.000 0.000 0.292 76 I C 1.726 177.842 176.117 -0.001 0.000 1.014 76 I CA -1.006 60.294 61.300 -0.001 0.000 1.340 76 I CB 1.331 39.330 38.000 -0.001 0.000 1.422 76 I HN 0.107 nan 8.210 nan 0.000 0.528 77 V N 3.107 123.021 119.914 -0.001 0.000 5.806 77 V HA 0.061 4.181 4.120 0.000 0.000 0.274 77 V C 0.070 176.164 176.094 -0.001 0.000 1.486 77 V CA -0.548 61.752 62.300 -0.001 0.000 0.635 77 V CB -0.484 31.338 31.823 -0.000 0.000 1.369 77 V HN 0.898 nan 8.190 nan 0.000 0.377 78 E N 0.420 120.619 120.200 -0.001 0.000 1.948 78 E HA -0.174 4.176 4.350 0.000 0.000 0.176 78 E C -2.194 174.405 176.600 -0.001 0.000 1.347 78 E CA 0.372 56.772 56.400 -0.001 0.000 0.652 78 E CB -2.325 27.374 29.700 -0.001 0.000 1.039 78 E HN 0.628 nan 8.360 nan 0.000 0.304 79 P HA 0.045 nan 4.420 nan 0.000 0.272 79 P C 0.160 177.459 177.300 -0.001 0.000 1.223 79 P CA -0.088 63.011 63.100 -0.001 0.000 0.784 79 P CB 1.415 33.114 31.700 -0.001 0.000 0.923 80 T N -1.932 112.621 114.554 -0.002 0.000 2.644 80 T HA 0.330 4.680 4.350 0.000 0.000 0.253 80 T C 0.740 175.440 174.700 -0.002 0.000 0.910 80 T CA -0.377 61.722 62.100 -0.001 0.000 1.066 80 T CB 0.840 69.707 68.868 -0.002 0.000 1.484 80 T HN 0.244 nan 8.240 nan 0.000 0.560 81 E N -0.396 119.804 120.200 -0.002 0.000 2.476 81 E HA 0.225 4.575 4.350 0.000 0.000 0.199 81 E C 1.196 177.795 176.600 -0.002 0.000 1.021 81 E CA 0.166 56.565 56.400 -0.002 0.000 0.907 81 E CB 0.347 30.046 29.700 -0.001 0.000 0.974 81 E HN 0.428 nan 8.360 nan 0.000 0.489 82 K N -0.649 119.750 120.400 -0.002 0.000 2.356 82 K HA 0.096 4.416 4.320 0.000 0.000 0.195 82 K C 1.727 178.326 176.600 -0.002 0.000 1.037 82 K CA 0.476 56.761 56.287 -0.002 0.000 1.014 82 K CB -0.109 32.389 32.500 -0.002 0.000 0.815 82 K HN -0.108 nan 8.250 nan 0.000 0.507 83 T N 0.826 115.378 114.554 -0.002 0.000 2.946 83 T HA -0.098 4.252 4.350 0.000 0.000 0.271 83 T C 1.625 176.324 174.700 -0.003 0.000 1.104 83 T CA 0.945 63.044 62.100 -0.003 0.000 1.114 83 T CB -0.313 68.554 68.868 -0.003 0.000 0.867 83 T HN -0.085 nan 8.240 nan 0.000 0.513 84 V N 1.330 121.243 119.914 -0.003 0.000 2.660 84 V HA -0.166 3.954 4.120 0.000 0.000 0.257 84 V C 2.104 178.197 176.094 -0.003 0.000 1.088 84 V CA 1.783 64.081 62.300 -0.003 0.000 1.106 84 V CB -0.342 31.480 31.823 -0.002 0.000 0.686 84 V HN 0.532 nan 8.190 nan 0.000 0.481 85 D N -1.413 118.985 120.400 -0.003 0.000 3.195 85 D HA 0.147 4.787 4.640 0.000 0.000 0.245 85 D C 2.099 178.396 176.300 -0.004 0.000 1.462 85 D CA 0.897 54.896 54.000 -0.003 0.000 1.259 85 D CB 0.433 41.231 40.800 -0.003 0.000 1.199 85 D HN 0.158 nan 8.370 nan 0.000 0.345 86 A N 1.759 124.577 122.820 -0.003 0.000 1.920 86 A HA -0.246 4.074 4.320 0.000 0.000 0.229 86 A C 1.988 179.569 177.584 -0.004 0.000 1.516 86 A CA 2.268 54.302 52.037 -0.004 0.000 0.714 86 A CB -0.801 18.197 19.000 -0.003 0.000 0.845 86 A HN 0.422 nan 8.150 nan 0.000 0.493 87 L N -2.736 118.484 121.223 -0.004 0.000 2.575 87 L HA 0.257 4.597 4.340 0.000 0.000 0.228 87 L C 2.253 179.120 176.870 -0.005 0.000 1.075 87 L CA 1.233 56.070 54.840 -0.005 0.000 0.867 87 L CB -1.041 41.015 42.059 -0.004 0.000 1.097 87 L HN 0.687 nan 8.230 nan 0.000 0.485 88 M N 0.130 119.728 119.600 -0.004 0.000 2.119 88 M HA -0.051 4.429 4.480 0.000 0.000 0.230 88 M C 2.441 178.738 176.300 -0.005 0.000 1.199 88 M CA 1.211 56.508 55.300 -0.005 0.000 1.142 88 M CB 0.019 32.616 32.600 -0.004 0.000 1.151 88 M HN -0.092 nan 8.290 nan 0.000 0.439 89 R N 0.467 120.965 120.500 -0.004 0.000 2.080 89 R HA -0.042 4.298 4.340 0.000 0.000 0.236 89 R C 1.104 177.402 176.300 -0.004 0.000 1.137 89 R CA 1.170 57.268 56.100 -0.004 0.000 0.943 89 R CB -0.856 29.442 30.300 -0.003 0.000 0.846 89 R HN 0.428 nan 8.270 nan 0.000 0.431 90 L N 3.051 124.271 121.223 -0.004 0.000 2.388 90 L HA -0.009 4.331 4.340 0.000 0.000 0.252 90 L C -0.391 176.476 176.870 -0.005 0.000 1.357 90 L CA -0.175 54.663 54.840 -0.004 0.000 1.214 90 L CB -0.623 41.433 42.059 -0.004 0.000 1.392 90 L HN 0.305 nan 8.230 nan 0.000 0.432 91 D N 3.497 123.893 120.400 -0.006 0.000 2.645 91 D HA 0.667 5.307 4.640 0.000 0.000 0.228 91 D C -0.822 175.474 176.300 -0.007 0.000 1.148 91 D CA -0.634 53.362 54.000 -0.007 0.000 0.860 91 D CB 2.624 43.419 40.800 -0.007 0.000 1.548 91 D HN 0.215 nan 8.370 nan 0.000 0.460 92 L N -2.767 118.451 121.223 -0.008 0.000 2.643 92 L HA 0.885 5.225 4.340 0.000 0.000 0.256 92 L C -1.278 175.587 176.870 -0.008 0.000 0.931 92 L CA -0.743 54.093 54.840 -0.007 0.000 0.895 92 L CB 1.256 43.312 42.059 -0.006 0.000 1.430 92 L HN 0.898 nan 8.230 nan 0.000 0.419 93 A N 1.761 124.575 122.820 -0.008 0.000 3.929 93 A HA 0.971 5.291 4.320 0.000 0.000 0.264 93 A C -0.295 177.284 177.584 -0.008 0.000 0.988 93 A CA 0.454 52.485 52.037 -0.009 0.000 0.553 93 A CB -0.049 18.943 19.000 -0.013 0.000 1.716 93 A HN 2.276 nan 8.150 nan 0.000 0.835 94 A N -2.762 120.051 122.820 -0.011 0.000 2.665 94 A HA 0.497 4.817 4.320 0.000 0.000 0.166 94 A C 1.904 179.477 177.584 -0.018 0.000 1.431 94 A CA 1.335 53.367 52.037 -0.009 0.000 1.883 94 A CB -1.115 17.886 19.000 0.002 0.000 1.829 94 A HN 2.346 nan 8.150 nan 0.000 0.825 95 G N 0.746 109.541 108.800 -0.007 0.000 2.559 95 G HA2 0.318 4.278 3.960 0.000 0.000 0.216 95 G HA3 0.318 4.278 3.960 0.000 0.000 0.216 95 G C 0.894 175.757 174.900 -0.062 0.000 1.126 95 G CA 1.504 46.596 45.100 -0.013 0.000 0.778 95 G HN 1.522 nan 8.290 nan 0.000 0.543 96 V N -2.136 117.749 119.914 -0.049 0.000 3.403 96 V HA 0.715 4.835 4.120 0.000 0.000 0.305 96 V C -0.844 175.202 176.094 -0.080 0.000 1.060 96 V CA -1.060 61.205 62.300 -0.058 0.000 1.053 96 V CB 1.911 33.715 31.823 -0.031 0.000 1.198 96 V HN -0.001 nan 8.190 nan 0.000 0.447 97 D N -0.097 120.259 120.400 -0.073 0.000 2.890 97 D HA 0.514 5.154 4.640 0.000 0.000 0.233 97 D C -0.989 175.284 176.300 -0.046 0.000 1.306 97 D CA -0.230 53.727 54.000 -0.072 0.000 0.929 97 D CB 1.927 42.663 40.800 -0.106 0.000 1.512 97 D HN 0.943 nan 8.370 nan 0.000 0.568 98 V N 2.243 122.136 119.914 -0.035 0.000 2.284 98 V HA 0.443 4.563 4.120 0.000 0.000 0.274 98 V C -0.014 176.067 176.094 -0.020 0.000 1.023 98 V CA -0.676 61.609 62.300 -0.024 0.000 0.808 98 V CB 0.908 32.720 31.823 -0.019 0.000 1.035 98 V HN 0.509 nan 8.190 nan 0.000 0.445 99 Q N 5.139 124.927 119.800 -0.019 0.000 2.412 99 Q HA 0.424 4.764 4.340 0.000 0.000 0.298 99 Q C 0.632 176.626 176.000 -0.010 0.000 0.938 99 Q CA -0.438 55.356 55.803 -0.015 0.000 0.968 99 Q CB 0.006 28.735 28.738 -0.015 0.000 1.187 99 Q HN 0.964 nan 8.270 nan 0.000 0.421 100 I N -1.041 119.523 120.570 -0.010 0.000 3.185 100 I HA -0.039 4.131 4.170 0.000 0.000 0.300 100 I C 0.255 176.369 176.117 -0.005 0.000 1.245 100 I CA 0.268 61.564 61.300 -0.007 0.000 1.413 100 I CB 0.266 38.262 38.000 -0.007 0.000 1.324 100 I HN 0.294 nan 8.210 nan 0.000 0.588 101 S N 4.028 119.726 115.700 -0.004 0.000 2.694 101 S HA 0.532 5.002 4.470 0.000 0.000 0.273 101 S C -0.501 174.098 174.600 -0.002 0.000 1.180 101 S CA -1.215 56.983 58.200 -0.003 0.000 0.864 101 S CB 0.633 63.831 63.200 -0.003 0.000 1.198 101 S HN 0.634 nan 8.310 nan 0.000 0.499 102 L N 0.000 121.222 121.223 -0.002 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 102 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502