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 2vy9_1_B DATA FIRST_RESID 6 DATA SEQUENCE PILKVDDYWV VAIEETLHDQ SVIQFKEELL HNITGVAGKG LVIDISALEV DATA SEQUENCE VDSFVTRVLI EISRLAELLG LPFVLTGIKP AVAITLTEXG LDLRGXATAL DATA SEQUENCE NLQKGLDKLK NLAR 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.300 177.300 0.000 0.000 1.155 6 P CA 0.000 63.105 63.100 0.009 0.000 0.800 6 P CB 0.000 31.691 31.700 -0.016 0.000 0.726 7 I N 1.013 121.602 120.570 0.032 0.000 2.649 7 I HA 0.416 4.585 4.170 -0.001 0.000 0.289 7 I C -1.504 174.701 176.117 0.146 0.000 1.222 7 I CA -0.832 60.510 61.300 0.069 0.000 1.046 7 I CB 1.708 39.707 38.000 -0.002 0.000 1.272 7 I HN -0.060 nan 8.210 nan 0.000 0.425 8 L N 6.118 127.453 121.223 0.186 0.000 2.313 8 L HA 0.672 5.011 4.340 -0.001 0.000 0.268 8 L C -0.430 176.596 176.870 0.260 0.000 1.010 8 L CA -0.930 54.022 54.840 0.186 0.000 0.814 8 L CB 1.733 43.868 42.059 0.126 0.000 1.304 8 L HN 0.487 nan 8.230 nan 0.000 0.441 9 K N 0.413 120.907 120.400 0.158 0.000 2.498 9 K HA 0.733 5.052 4.320 -0.001 0.000 0.254 9 K C -1.957 174.646 176.600 0.005 0.000 0.933 9 K CA -0.564 55.752 56.287 0.049 0.000 0.806 9 K CB 2.684 35.119 32.500 -0.109 0.000 1.301 9 K HN 0.330 nan 8.250 nan 0.000 0.432 10 V N 3.829 123.740 119.914 -0.005 0.000 2.555 10 V HA 0.182 4.302 4.120 -0.001 0.000 0.283 10 V C -1.022 175.101 176.094 0.048 0.000 1.020 10 V CA -0.567 61.748 62.300 0.026 0.000 0.883 10 V CB 1.420 33.278 31.823 0.058 0.000 1.030 10 V HN 1.023 nan 8.190 nan 0.000 0.448 11 D N 3.545 123.934 120.400 -0.018 0.000 2.775 11 D HA -0.154 4.485 4.640 -0.001 0.000 0.235 11 D C 0.672 176.889 176.300 -0.138 0.000 1.120 11 D CA 1.524 55.514 54.000 -0.016 0.000 0.708 11 D CB -0.625 40.243 40.800 0.113 0.000 1.084 11 D HN 0.921 nan 8.370 nan 0.000 0.434 12 D N -2.788 117.436 120.400 -0.293 0.000 2.748 12 D HA -0.254 4.386 4.640 -0.001 0.000 0.189 12 D C -0.261 175.614 176.300 -0.709 0.000 0.982 12 D CA 0.940 54.634 54.000 -0.510 0.000 1.017 12 D CB -1.336 39.174 40.800 -0.484 0.000 1.076 12 D HN 0.492 nan 8.370 nan 0.000 0.446 13 Y N -0.175 119.954 120.300 -0.285 0.000 2.335 13 Y HA 0.421 4.970 4.550 -0.001 0.000 0.339 13 Y C 0.568 176.359 175.900 -0.180 0.000 0.987 13 Y CA -0.912 57.075 58.100 -0.189 0.000 1.140 13 Y CB 0.556 38.980 38.460 -0.059 0.000 1.173 13 Y HN -0.155 nan 8.280 nan 0.000 0.486 14 W N 2.905 124.290 121.300 0.141 0.000 2.170 14 W HA 0.510 5.170 4.660 0.000 0.000 0.336 14 W C -0.808 175.783 176.519 0.119 0.000 1.283 14 W CA -0.552 56.852 57.345 0.098 0.000 1.224 14 W CB 0.666 30.163 29.460 0.060 0.000 1.132 14 W HN 0.084 nan 8.180 nan 0.000 0.571 15 V N 3.735 123.867 119.914 0.364 0.000 2.447 15 V HA 0.213 4.332 4.120 -0.001 0.000 0.292 15 V C -0.590 175.620 176.094 0.193 0.000 1.021 15 V CA -1.011 61.428 62.300 0.231 0.000 0.850 15 V CB 1.232 33.154 31.823 0.164 0.000 1.005 15 V HN 0.283 nan 8.190 nan 0.000 0.426 16 V N 4.220 124.237 119.914 0.171 0.000 2.318 16 V HA 0.691 4.810 4.120 -0.001 0.000 0.271 16 V C 0.656 176.835 176.094 0.141 0.000 1.030 16 V CA -0.436 61.953 62.300 0.148 0.000 0.844 16 V CB 1.341 33.262 31.823 0.163 0.000 1.015 16 V HN 0.917 nan 8.190 nan 0.000 0.460 17 A N 6.669 129.562 122.820 0.121 0.000 2.274 17 A HA 0.795 5.115 4.320 -0.001 0.000 0.309 17 A C -0.423 177.223 177.584 0.102 0.000 1.226 17 A CA -0.388 51.707 52.037 0.097 0.000 0.853 17 A CB 0.240 19.285 19.000 0.075 0.000 1.146 17 A HN 0.798 nan 8.150 nan 0.000 0.518 18 I N 2.863 123.481 120.570 0.081 0.000 2.336 18 I HA 0.291 4.460 4.170 -0.001 0.000 0.292 18 I C 0.005 176.135 176.117 0.023 0.000 0.991 18 I CA -0.345 60.991 61.300 0.060 0.000 1.227 18 I CB 1.410 39.420 38.000 0.017 0.000 1.366 18 I HN 0.651 nan 8.210 nan 0.000 0.466 19 E N 4.626 124.833 120.200 0.013 0.000 2.285 19 E HA 0.315 4.665 4.350 -0.001 0.000 0.254 19 E C -0.617 175.939 176.600 -0.072 0.000 1.011 19 E CA -0.593 55.799 56.400 -0.014 0.000 0.873 19 E CB 0.928 30.628 29.700 -0.001 0.000 1.229 19 E HN 0.429 nan 8.360 nan 0.000 0.422 20 E N 0.382 120.517 120.200 -0.108 0.000 2.434 20 E HA 0.070 4.420 4.350 -0.001 0.000 0.243 20 E C 0.229 176.673 176.600 -0.259 0.000 1.250 20 E CA 0.023 56.266 56.400 -0.260 0.000 1.568 20 E CB 0.128 29.680 29.700 -0.247 0.000 1.435 20 E HN 0.334 nan 8.360 nan 0.000 0.432 21 T N -0.254 114.211 114.554 -0.148 0.000 3.085 21 T HA 0.050 4.400 4.350 -0.001 0.000 0.264 21 T C 1.396 176.058 174.700 -0.063 0.000 1.019 21 T CA -0.287 61.761 62.100 -0.086 0.000 0.910 21 T CB 0.107 68.962 68.868 -0.021 0.000 1.059 21 T HN 0.238 nan 8.240 nan 0.000 0.542 22 L N 1.584 122.734 121.223 -0.121 0.000 2.083 22 L HA 0.025 4.365 4.340 -0.001 0.000 0.209 22 L C 1.433 178.397 176.870 0.155 0.000 1.083 22 L CA 2.081 56.929 54.840 0.014 0.000 0.752 22 L CB -1.272 40.767 42.059 -0.033 0.000 0.899 22 L HN 0.560 nan 8.230 nan 0.000 0.433 23 H N -0.712 118.390 119.070 0.052 0.000 2.568 23 H HA -0.069 4.487 4.556 -0.001 0.000 0.275 23 H C 0.845 176.029 175.328 -0.239 0.000 1.028 23 H CA 0.293 56.184 56.048 -0.261 0.000 1.173 23 H CB 0.135 29.733 29.762 -0.274 0.000 1.335 23 H HN 0.367 nan 8.280 nan 0.000 0.614 24 D N -0.023 120.385 120.400 0.013 0.000 2.348 24 D HA -0.018 4.622 4.640 -0.001 0.000 0.211 24 D C 0.697 177.010 176.300 0.022 0.000 0.998 24 D CA 0.633 54.635 54.000 0.003 0.000 0.873 24 D CB 0.478 41.289 40.800 0.019 0.000 0.925 24 D HN 0.440 nan 8.370 nan 0.000 0.524 25 Q N 0.129 119.979 119.800 0.083 0.000 2.423 25 Q HA 0.395 4.735 4.340 -0.001 0.000 0.278 25 Q C -0.657 175.473 176.000 0.217 0.000 1.097 25 Q CA -0.721 55.167 55.803 0.142 0.000 0.809 25 Q CB 1.933 30.795 28.738 0.208 0.000 1.391 25 Q HN 0.083 nan 8.270 nan 0.000 0.428 26 S N 0.654 116.467 115.700 0.189 0.000 2.603 26 S HA 0.149 4.619 4.470 -0.001 0.000 0.268 26 S C 1.191 175.978 174.600 0.311 0.000 1.317 26 S CA -0.549 57.799 58.200 0.246 0.000 1.012 26 S CB 1.094 64.379 63.200 0.141 0.000 0.926 26 S HN 0.530 nan 8.310 nan 0.000 0.539 27 V N 2.467 122.566 119.914 0.308 0.000 2.252 27 V HA -0.218 3.902 4.120 -0.001 0.000 0.249 27 V C 2.268 178.452 176.094 0.150 0.000 1.056 27 V CA 2.378 64.761 62.300 0.138 0.000 1.022 27 V CB -0.977 30.857 31.823 0.018 0.000 0.641 27 V HN 0.933 nan 8.190 nan 0.000 0.445 28 I N -0.535 120.102 120.570 0.112 0.000 2.264 28 I HA -0.328 3.841 4.170 -0.001 0.000 0.248 28 I C 2.641 178.805 176.117 0.079 0.000 1.111 28 I CA 1.646 62.993 61.300 0.077 0.000 1.382 28 I CB -0.091 37.941 38.000 0.052 0.000 1.060 28 I HN 0.456 nan 8.210 nan 0.000 0.418 29 Q N -0.390 119.472 119.800 0.103 0.000 2.167 29 Q HA -0.233 4.107 4.340 -0.001 0.000 0.202 29 Q C 2.095 178.147 176.000 0.087 0.000 0.970 29 Q CA 1.718 57.568 55.803 0.078 0.000 0.855 29 Q CB -0.209 28.583 28.738 0.089 0.000 0.911 29 Q HN 0.537 nan 8.270 nan 0.000 0.438 30 F N 1.644 121.607 119.950 0.022 0.000 2.186 30 F HA -0.134 4.393 4.527 -0.001 0.000 0.299 30 F C 1.834 177.618 175.800 -0.026 0.000 1.090 30 F CA 1.299 59.302 58.000 0.004 0.000 1.307 30 F CB 0.209 39.216 39.000 0.010 0.000 1.019 30 F HN -0.150 nan 8.300 nan 0.000 0.489 31 K N 0.108 120.575 120.400 0.112 0.000 2.057 31 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 31 K C 1.941 178.499 176.600 -0.069 0.000 1.050 31 K CA 1.843 58.139 56.287 0.014 0.000 0.935 31 K CB -0.282 32.241 32.500 0.038 0.000 0.715 31 K HN 0.341 nan 8.250 nan 0.000 0.439 32 E N 0.854 121.025 120.200 -0.049 0.000 2.051 32 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 32 E C 2.123 178.666 176.600 -0.096 0.000 0.991 32 E CA 1.275 57.641 56.400 -0.057 0.000 0.799 32 E CB 0.027 29.706 29.700 -0.033 0.000 0.748 32 E HN 0.352 nan 8.360 nan 0.000 0.449 33 E N 1.036 121.145 120.200 -0.152 0.000 2.058 33 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 33 E C 2.182 178.631 176.600 -0.251 0.000 0.997 33 E CA 1.034 57.309 56.400 -0.209 0.000 0.801 33 E CB -0.116 29.432 29.700 -0.254 0.000 0.746 33 E HN 0.154 nan 8.360 nan 0.000 0.450 34 L N 0.906 121.904 121.223 -0.375 0.000 2.012 34 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 34 L C 2.270 178.980 176.870 -0.267 0.000 1.073 34 L CA 1.654 56.275 54.840 -0.365 0.000 0.748 34 L CB -0.465 41.361 42.059 -0.387 0.000 0.891 34 L HN 0.296 nan 8.230 nan 0.000 0.431 35 L N -0.829 120.282 121.223 -0.187 0.000 2.042 35 L HA -0.267 4.073 4.340 -0.001 0.000 0.210 35 L C 2.749 179.538 176.870 -0.134 0.000 1.076 35 L CA 1.667 56.418 54.840 -0.148 0.000 0.749 35 L CB -1.050 40.955 42.059 -0.090 0.000 0.893 35 L HN 0.551 nan 8.230 nan 0.000 0.432 36 H N 0.424 119.380 119.070 -0.191 0.000 2.457 36 H HA -0.112 4.443 4.556 -0.001 0.000 0.294 36 H C 1.748 176.936 175.328 -0.233 0.000 1.064 36 H CA 1.334 57.280 56.048 -0.170 0.000 1.330 36 H CB 0.194 29.877 29.762 -0.133 0.000 1.395 36 H HN 0.340 nan 8.280 nan 0.000 0.541 37 N N 0.867 119.467 118.700 -0.166 0.000 2.300 37 N HA -0.047 4.692 4.740 -0.001 0.000 0.179 37 N C 2.090 177.115 175.510 -0.809 0.000 1.016 37 N CA 1.346 54.187 53.050 -0.348 0.000 0.876 37 N CB 0.212 38.500 38.487 -0.332 0.000 0.979 37 N HN 0.684 nan 8.380 nan 0.000 0.432 38 I N -2.496 117.602 120.570 -0.787 0.000 4.139 38 I HA 0.222 4.391 4.170 -0.001 0.000 0.335 38 I C 1.145 177.033 176.117 -0.382 0.000 1.327 38 I CA 0.302 60.940 61.300 -1.103 0.000 1.112 38 I CB 0.084 37.433 38.000 -1.085 0.000 1.058 38 I HN -0.145 nan 8.210 nan 0.000 0.396 39 T N -2.546 111.854 114.554 -0.256 0.000 3.086 39 T HA 0.305 4.654 4.350 -0.001 0.000 0.250 39 T C 1.686 176.339 174.700 -0.078 0.000 1.074 39 T CA 0.484 62.519 62.100 -0.109 0.000 0.988 39 T CB 0.192 69.002 68.868 -0.097 0.000 0.988 39 T HN 0.367 nan 8.240 nan 0.000 0.530 40 G N 1.257 109.989 108.800 -0.113 0.000 2.408 40 G HA2 0.224 4.183 3.960 -0.001 0.000 0.215 40 G HA3 0.224 4.183 3.960 -0.001 0.000 0.215 40 G C 0.308 175.229 174.900 0.034 0.000 1.156 40 G CA 0.389 45.444 45.100 -0.073 0.000 0.793 40 G HN 0.515 nan 8.290 nan 0.000 0.535 41 V N 1.115 121.123 119.914 0.157 0.000 2.385 41 V HA 0.640 4.760 4.120 -0.001 0.000 0.277 41 V C 0.271 176.527 176.094 0.270 0.000 1.012 41 V CA -1.285 61.121 62.300 0.176 0.000 0.832 41 V CB 0.842 32.767 31.823 0.171 0.000 1.028 41 V HN 0.464 nan 8.190 nan 0.000 0.436 42 A N 3.658 126.573 122.820 0.159 0.000 2.566 42 A HA 0.533 4.853 4.320 -0.001 0.000 0.245 42 A C 0.999 178.662 177.584 0.132 0.000 1.056 42 A CA 0.947 53.090 52.037 0.177 0.000 0.757 42 A CB 0.099 19.148 19.000 0.081 0.000 0.979 42 A HN 1.070 nan 8.150 nan 0.000 0.508 43 G N 0.823 109.755 108.800 0.221 0.000 2.557 43 G HA2 0.419 4.378 3.960 -0.001 0.000 0.292 43 G HA3 0.419 4.378 3.960 -0.001 0.000 0.292 43 G C 0.611 175.423 174.900 -0.147 0.000 1.237 43 G CA -0.579 44.436 45.100 -0.142 0.000 0.978 43 G HN 0.732 nan 8.290 nan 0.000 0.498 44 K N -0.765 119.413 120.400 -0.369 0.000 2.400 44 K HA 0.228 4.547 4.320 -0.001 0.000 0.194 44 K C 0.926 177.449 176.600 -0.129 0.000 1.033 44 K CA 0.681 56.759 56.287 -0.349 0.000 1.021 44 K CB 0.330 32.419 32.500 -0.686 0.000 0.808 44 K HN 0.614 nan 8.250 nan 0.000 0.505 45 G N 0.555 109.360 108.800 0.009 0.000 2.349 45 G HA2 0.376 4.335 3.960 -0.001 0.000 0.294 45 G HA3 0.376 4.335 3.960 -0.001 0.000 0.294 45 G C -2.472 172.659 174.900 0.385 0.000 1.380 45 G CA -0.843 44.446 45.100 0.314 0.000 0.811 45 G HN -0.002 nan 8.290 nan 0.000 0.519 46 L N 0.260 121.709 121.223 0.378 0.000 2.409 46 L HA 0.792 5.132 4.340 -0.001 0.000 0.272 46 L C -0.861 176.191 176.870 0.303 0.000 0.980 46 L CA -0.734 54.321 54.840 0.359 0.000 0.826 46 L CB 2.214 44.456 42.059 0.304 0.000 1.268 46 L HN 0.492 nan 8.230 nan 0.000 0.407 47 V N 6.285 126.348 119.914 0.250 0.000 2.398 47 V HA 0.470 4.589 4.120 -0.001 0.000 0.286 47 V C 0.004 176.207 176.094 0.182 0.000 1.026 47 V CA -0.346 62.061 62.300 0.177 0.000 0.868 47 V CB 1.412 33.298 31.823 0.106 0.000 0.982 47 V HN 0.580 nan 8.190 nan 0.000 0.443 48 I N 4.451 125.130 120.570 0.183 0.000 2.312 48 I HA 0.359 4.528 4.170 -0.001 0.000 0.290 48 I C -0.039 176.146 176.117 0.114 0.000 1.008 48 I CA 0.047 61.442 61.300 0.158 0.000 1.226 48 I CB 1.120 39.227 38.000 0.178 0.000 1.371 48 I HN 0.582 nan 8.210 nan 0.000 0.468 49 D N 7.828 128.285 120.400 0.096 0.000 2.256 49 D HA 0.359 4.999 4.640 -0.001 0.000 0.240 49 D C 0.080 176.413 176.300 0.054 0.000 1.062 49 D CA -0.434 53.606 54.000 0.067 0.000 0.832 49 D CB 1.724 42.560 40.800 0.060 0.000 1.135 49 D HN 0.604 nan 8.370 nan 0.000 0.484 50 I N 1.217 121.811 120.570 0.040 0.000 3.569 50 I HA 0.140 4.310 4.170 -0.001 0.000 0.334 50 I C 1.116 177.246 176.117 0.022 0.000 1.570 50 I CA -0.557 60.760 61.300 0.028 0.000 1.082 50 I CB 0.389 38.403 38.000 0.023 0.000 1.323 50 I HN 0.076 nan 8.210 nan 0.000 0.489 51 S N 1.165 116.879 115.700 0.023 0.000 2.428 51 S HA 0.048 4.517 4.470 -0.001 0.000 0.230 51 S C 2.010 176.619 174.600 0.015 0.000 1.014 51 S CA 0.783 58.993 58.200 0.018 0.000 0.957 51 S CB -0.069 63.141 63.200 0.017 0.000 0.784 51 S HN 0.595 nan 8.310 nan 0.000 0.499 52 A N 1.063 123.893 122.820 0.016 0.000 2.016 52 A HA 0.385 4.705 4.320 -0.001 0.000 0.217 52 A C 1.039 178.628 177.584 0.007 0.000 1.162 52 A CA 0.084 52.128 52.037 0.012 0.000 0.662 52 A CB -0.522 18.486 19.000 0.012 0.000 0.812 52 A HN 0.513 nan 8.150 nan 0.000 0.450 53 L N -1.047 120.181 121.223 0.009 0.000 2.473 53 L HA 0.206 4.546 4.340 -0.001 0.000 0.268 53 L C 1.221 178.100 176.870 0.016 0.000 1.215 53 L CA 0.587 55.433 54.840 0.010 0.000 0.823 53 L CB 0.925 42.992 42.059 0.013 0.000 1.099 53 L HN 0.410 nan 8.230 nan 0.000 0.483 54 E N 1.126 121.340 120.200 0.023 0.000 2.652 54 E HA 0.181 4.531 4.350 -0.001 0.000 0.197 54 E C -1.066 175.552 176.600 0.030 0.000 0.936 54 E CA 0.108 56.521 56.400 0.023 0.000 1.638 54 E CB 0.680 30.391 29.700 0.018 0.000 1.884 54 E HN 0.250 nan 8.360 nan 0.000 1.005 55 V N 1.493 121.433 119.914 0.043 0.000 2.876 55 V HA 0.732 4.852 4.120 -0.001 0.000 0.312 55 V C -0.875 175.261 176.094 0.070 0.000 1.085 55 V CA -0.597 61.732 62.300 0.048 0.000 0.945 55 V CB 1.913 33.764 31.823 0.046 0.000 1.017 55 V HN 0.148 nan 8.190 nan 0.000 0.428 56 V N 2.377 122.326 119.914 0.058 0.000 2.769 56 V HA 0.740 4.859 4.120 -0.001 0.000 0.312 56 V C -0.256 175.875 176.094 0.062 0.000 1.058 56 V CA -0.556 61.786 62.300 0.070 0.000 0.952 56 V CB 1.779 33.626 31.823 0.040 0.000 1.019 56 V HN 0.839 nan 8.190 nan 0.000 0.445 57 D N 1.430 121.876 120.400 0.078 0.000 2.529 57 D HA 0.359 4.999 4.640 -0.001 0.000 0.273 57 D C 1.268 177.585 176.300 0.029 0.000 1.197 57 D CA 0.376 54.399 54.000 0.039 0.000 1.070 57 D CB 2.154 42.983 40.800 0.049 0.000 1.134 57 D HN 0.807 nan 8.370 nan 0.000 0.590 58 S N -0.450 115.265 115.700 0.025 0.000 2.436 58 S HA -0.128 4.341 4.470 -0.001 0.000 0.228 58 S C 1.906 176.525 174.600 0.032 0.000 1.014 58 S CA 0.173 58.384 58.200 0.019 0.000 0.950 58 S CB -0.337 62.873 63.200 0.017 0.000 0.784 58 S HN 0.530 nan 8.310 nan 0.000 0.504 59 F N 3.303 123.205 119.950 -0.080 0.000 2.075 59 F HA -0.079 4.447 4.527 -0.001 0.000 0.297 59 F C 2.186 177.956 175.800 -0.050 0.000 1.113 59 F CA 1.391 59.346 58.000 -0.075 0.000 1.218 59 F CB -0.681 38.246 39.000 -0.122 0.000 0.984 59 F HN 0.040 nan 8.300 nan 0.000 0.472 60 V N 0.024 119.903 119.914 -0.058 0.000 2.332 60 V HA -0.343 3.776 4.120 -0.001 0.000 0.248 60 V C 2.334 178.311 176.094 -0.194 0.000 1.055 60 V CA 2.454 64.664 62.300 -0.150 0.000 1.038 60 V CB -1.316 30.539 31.823 0.053 0.000 0.651 60 V HN 0.463 nan 8.190 nan 0.000 0.450 61 T N -0.469 114.020 114.554 -0.107 0.000 2.746 61 T HA -0.213 4.137 4.350 -0.001 0.000 0.267 61 T C 2.111 176.738 174.700 -0.122 0.000 1.039 61 T CA 1.660 63.711 62.100 -0.082 0.000 1.142 61 T CB -0.274 68.570 68.868 -0.041 0.000 0.866 61 T HN 0.253 nan 8.240 nan 0.000 0.444 62 R N 1.154 121.556 120.500 -0.163 0.000 2.081 62 R HA -0.014 4.326 4.340 -0.001 0.000 0.235 62 R C 2.192 178.354 176.300 -0.229 0.000 1.131 62 R CA 1.199 57.197 56.100 -0.170 0.000 0.960 62 R CB -1.155 29.046 30.300 -0.166 0.000 0.856 62 R HN 0.273 nan 8.270 nan 0.000 0.436 63 V N 0.656 120.341 119.914 -0.382 0.000 2.295 63 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 63 V C 2.287 178.247 176.094 -0.224 0.000 1.049 63 V CA 1.856 63.917 62.300 -0.398 0.000 1.024 63 V CB -0.420 30.989 31.823 -0.689 0.000 0.648 63 V HN 0.287 nan 8.190 nan 0.000 0.447 64 L N -0.795 120.320 121.223 -0.180 0.000 2.093 64 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 64 L C 2.340 179.172 176.870 -0.063 0.000 1.085 64 L CA 1.479 56.267 54.840 -0.086 0.000 0.755 64 L CB -0.542 41.490 42.059 -0.045 0.000 0.904 64 L HN 0.278 nan 8.230 nan 0.000 0.435 65 I N -0.378 120.149 120.570 -0.071 0.000 2.127 65 I HA -0.257 3.912 4.170 -0.001 0.000 0.241 65 I C 2.665 178.741 176.117 -0.069 0.000 1.075 65 I CA 1.192 62.461 61.300 -0.052 0.000 1.334 65 I CB -0.330 37.642 38.000 -0.046 0.000 1.040 65 I HN 0.268 nan 8.210 nan 0.000 0.405 66 E N 0.830 120.984 120.200 -0.076 0.000 2.077 66 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 66 E C 2.269 178.826 176.600 -0.072 0.000 0.989 66 E CA 1.278 57.639 56.400 -0.064 0.000 0.800 66 E CB -0.299 29.370 29.700 -0.050 0.000 0.746 66 E HN 0.536 nan 8.360 nan 0.000 0.452 67 I N 1.535 122.067 120.570 -0.063 0.000 2.179 67 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 67 I C 2.541 178.531 176.117 -0.212 0.000 1.088 67 I CA 1.532 62.795 61.300 -0.061 0.000 1.357 67 I CB -0.400 37.605 38.000 0.008 0.000 1.051 67 I HN 0.092 nan 8.210 nan 0.000 0.409 68 S N 0.854 116.377 115.700 -0.295 0.000 2.383 68 S HA -0.236 4.234 4.470 -0.001 0.000 0.227 68 S C 2.050 176.343 174.600 -0.511 0.000 1.026 68 S CA 1.028 58.816 58.200 -0.686 0.000 0.981 68 S CB -0.455 62.478 63.200 -0.444 0.000 0.818 68 S HN 0.282 nan 8.310 nan 0.000 0.472 69 R N 1.654 122.012 120.500 -0.236 0.000 2.091 69 R HA 0.121 4.461 4.340 -0.001 0.000 0.238 69 R C 2.188 178.404 176.300 -0.140 0.000 1.136 69 R CA 1.462 57.476 56.100 -0.143 0.000 0.959 69 R CB -1.121 29.133 30.300 -0.078 0.000 0.856 69 R HN 0.541 nan 8.270 nan 0.000 0.437 70 L N -0.276 120.862 121.223 -0.143 0.000 2.012 70 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 70 L C 2.515 179.314 176.870 -0.119 0.000 1.073 70 L CA 1.487 56.263 54.840 -0.108 0.000 0.748 70 L CB -0.768 41.237 42.059 -0.091 0.000 0.891 70 L HN 0.358 nan 8.230 nan 0.000 0.431 71 A N -0.232 122.466 122.820 -0.204 0.000 1.908 71 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 71 A C 2.220 179.755 177.584 -0.081 0.000 1.181 71 A CA 2.108 54.047 52.037 -0.164 0.000 0.627 71 A CB -0.559 18.218 19.000 -0.371 0.000 0.818 71 A HN 0.494 nan 8.150 nan 0.000 0.445 72 E N -0.227 119.893 120.200 -0.133 0.000 2.007 72 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 72 E C 1.848 178.447 176.600 -0.001 0.000 0.999 72 E CA 1.205 57.595 56.400 -0.016 0.000 0.811 72 E CB -0.292 29.394 29.700 -0.023 0.000 0.762 72 E HN 0.556 nan 8.360 nan 0.000 0.450 73 L N 0.654 121.863 121.223 -0.023 0.000 2.357 73 L HA -0.196 4.143 4.340 -0.001 0.000 0.220 73 L C 2.200 179.068 176.870 -0.004 0.000 1.123 73 L CA 0.250 55.082 54.840 -0.012 0.000 0.782 73 L CB -0.193 41.852 42.059 -0.023 0.000 0.910 73 L HN 0.315 nan 8.230 nan 0.000 0.442 74 L N -0.591 120.629 121.223 -0.005 0.000 2.585 74 L HA 0.291 4.630 4.340 -0.001 0.000 0.226 74 L C 1.409 178.296 176.870 0.028 0.000 1.113 74 L CA 1.055 55.897 54.840 0.004 0.000 0.876 74 L CB -0.395 41.658 42.059 -0.009 0.000 1.072 74 L HN 0.244 nan 8.230 nan 0.000 0.468 75 G N 0.616 109.440 108.800 0.040 0.000 2.176 75 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.252 75 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.252 75 G C 0.124 175.071 174.900 0.079 0.000 1.024 75 G CA 0.520 45.654 45.100 0.056 0.000 0.755 75 G HN 0.310 nan 8.290 nan 0.000 0.507 76 L N 0.841 122.127 121.223 0.104 0.000 2.296 76 L HA 0.412 4.752 4.340 -0.001 0.000 0.286 76 L C -1.859 175.142 176.870 0.219 0.000 1.023 76 L CA -2.251 52.676 54.840 0.146 0.000 0.812 76 L CB 1.835 43.987 42.059 0.154 0.000 1.223 76 L HN -0.114 nan 8.230 nan 0.000 0.421 77 P HA 0.072 nan 4.420 nan 0.000 0.265 77 P C -1.105 176.387 177.300 0.320 0.000 1.193 77 P CA 0.293 63.527 63.100 0.222 0.000 0.765 77 P CB 0.232 32.031 31.700 0.166 0.000 0.823 78 F N 1.610 121.610 119.950 0.083 0.000 2.599 78 F HA 0.792 5.319 4.527 -0.001 0.000 0.311 78 F C -1.741 174.092 175.800 0.054 0.000 1.076 78 F CA -1.404 56.645 58.000 0.083 0.000 0.937 78 F CB 1.430 40.478 39.000 0.079 0.000 1.282 78 F HN 0.219 nan 8.300 nan 0.000 0.460 79 V N 3.969 123.857 119.914 -0.044 0.000 2.841 79 V HA 0.680 4.800 4.120 -0.001 0.000 0.310 79 V C -1.885 174.223 176.094 0.023 0.000 1.090 79 V CA -0.798 61.409 62.300 -0.155 0.000 0.930 79 V CB 1.997 33.761 31.823 -0.099 0.000 1.014 79 V HN 0.997 nan 8.190 nan 0.000 0.425 80 L N 5.546 126.765 121.223 -0.006 0.000 2.295 80 L HA 0.846 5.186 4.340 -0.001 0.000 0.285 80 L C -0.080 176.806 176.870 0.026 0.000 1.035 80 L CA 0.821 55.703 54.840 0.070 0.000 0.806 80 L CB 1.817 43.934 42.059 0.096 0.000 1.214 80 L HN 0.805 nan 8.230 nan 0.000 0.426 81 T N 3.099 117.676 114.554 0.038 0.000 2.900 81 T HA 0.617 4.966 4.350 -0.001 0.000 0.295 81 T C 0.024 174.738 174.700 0.022 0.000 1.044 81 T CA 0.026 62.138 62.100 0.019 0.000 0.995 81 T CB 1.484 70.365 68.868 0.021 0.000 1.072 81 T HN 1.085 nan 8.240 nan 0.000 0.473 82 G N 2.710 111.518 108.800 0.012 0.000 2.256 82 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.272 82 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.272 82 G C -0.190 174.718 174.900 0.014 0.000 1.076 82 G CA -0.222 44.886 45.100 0.013 0.000 0.882 82 G HN 0.703 nan 8.290 nan 0.000 0.497 83 I N 0.217 120.794 120.570 0.011 0.000 2.312 83 I HA 0.333 4.502 4.170 -0.001 0.000 0.290 83 I C 0.699 176.822 176.117 0.009 0.000 1.008 83 I CA -0.727 60.581 61.300 0.012 0.000 1.226 83 I CB 1.502 39.510 38.000 0.012 0.000 1.371 83 I HN 0.135 nan 8.210 nan 0.000 0.468 84 K N 7.839 128.245 120.400 0.010 0.000 2.401 84 K HA 0.192 4.511 4.320 -0.001 0.000 0.278 84 K C -1.710 174.894 176.600 0.007 0.000 1.018 84 K CA -1.154 55.138 56.287 0.008 0.000 0.981 84 K CB 1.030 33.536 32.500 0.010 0.000 0.933 84 K HN 0.201 nan 8.250 nan 0.000 0.477 85 P HA -0.180 nan 4.420 nan 0.000 0.216 85 P C 0.468 177.772 177.300 0.006 0.000 1.150 85 P CA 1.313 64.415 63.100 0.005 0.000 0.837 85 P CB 0.156 31.858 31.700 0.003 0.000 0.786 86 A N -0.715 122.109 122.820 0.007 0.000 1.898 86 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 86 A C 2.334 179.923 177.584 0.009 0.000 1.181 86 A CA 1.559 53.600 52.037 0.008 0.000 0.620 86 A CB -1.639 17.366 19.000 0.008 0.000 0.819 86 A HN 0.016 nan 8.150 nan 0.000 0.442 87 V N 0.015 119.935 119.914 0.011 0.000 2.332 87 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 87 V C 3.064 179.165 176.094 0.012 0.000 1.055 87 V CA 1.952 64.260 62.300 0.013 0.000 1.038 87 V CB -1.269 30.564 31.823 0.015 0.000 0.651 87 V HN 0.629 nan 8.190 nan 0.000 0.450 88 A N 0.186 123.012 122.820 0.010 0.000 1.873 88 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 88 A C 2.187 179.776 177.584 0.009 0.000 1.193 88 A CA 2.369 54.412 52.037 0.010 0.000 0.629 88 A CB -0.687 18.317 19.000 0.007 0.000 0.826 88 A HN 0.496 nan 8.150 nan 0.000 0.447 89 I N -0.126 120.449 120.570 0.007 0.000 2.264 89 I HA -0.181 3.989 4.170 -0.001 0.000 0.248 89 I C 2.268 178.389 176.117 0.007 0.000 1.111 89 I CA 2.587 63.891 61.300 0.006 0.000 1.382 89 I CB -0.799 37.204 38.000 0.005 0.000 1.060 89 I HN 0.322 nan 8.210 nan 0.000 0.418 90 T N 1.335 115.893 114.554 0.008 0.000 2.652 90 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 90 T C 1.998 176.702 174.700 0.007 0.000 1.039 90 T CA 2.056 64.160 62.100 0.008 0.000 1.153 90 T CB -0.523 68.351 68.868 0.010 0.000 0.863 90 T HN 0.338 nan 8.240 nan 0.000 0.428 91 L N 0.752 121.979 121.223 0.008 0.000 2.013 91 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 91 L C 3.070 179.944 176.870 0.007 0.000 1.073 91 L CA 1.833 56.677 54.840 0.006 0.000 0.753 91 L CB -0.942 41.122 42.059 0.009 0.000 0.890 91 L HN 0.393 nan 8.230 nan 0.000 0.432 92 T N -0.842 113.717 114.554 0.009 0.000 2.904 92 T HA -0.121 4.229 4.350 -0.001 0.000 0.267 92 T C 0.965 175.669 174.700 0.007 0.000 1.059 92 T CA 0.515 62.621 62.100 0.009 0.000 1.137 92 T CB -0.213 68.661 68.868 0.010 0.000 0.879 92 T HN 0.535 nan 8.240 nan 0.000 0.467 96 L N 2.483 123.710 121.223 0.007 0.000 2.385 96 L HA 0.478 4.817 4.340 -0.001 0.000 0.281 96 L C -0.424 176.462 176.870 0.026 0.000 1.106 96 L CA -0.560 54.290 54.840 0.017 0.000 0.856 96 L CB 0.812 42.882 42.059 0.017 0.000 1.186 96 L HN 0.000 nan 8.230 nan 0.000 0.453 97 D N 4.834 125.255 120.400 0.035 0.000 2.508 97 D HA 0.040 4.679 4.640 -0.001 0.000 0.224 97 D C 1.286 177.612 176.300 0.043 0.000 1.171 97 D CA 0.160 54.181 54.000 0.035 0.000 1.006 97 D CB 0.293 41.115 40.800 0.036 0.000 1.073 97 D HN 0.613 nan 8.370 nan 0.000 0.513 98 L N 2.233 123.476 121.223 0.033 0.000 2.191 98 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 98 L C 2.432 179.309 176.870 0.012 0.000 1.103 98 L CA 0.723 55.579 54.840 0.026 0.000 0.769 98 L CB -0.128 41.941 42.059 0.017 0.000 0.908 98 L HN 0.255 nan 8.230 nan 0.000 0.438 99 R N 0.036 120.543 120.500 0.012 0.000 2.133 99 R HA -0.117 4.223 4.340 -0.001 0.000 0.247 99 R C 1.247 177.547 176.300 0.001 0.000 1.151 99 R CA 1.056 57.158 56.100 0.005 0.000 0.971 99 R CB -0.592 29.713 30.300 0.008 0.000 0.866 99 R HN 0.411 nan 8.270 nan 0.000 0.447 103 T N -0.354 114.135 114.554 -0.108 0.000 2.876 103 T HA 0.967 5.316 4.350 -0.001 0.000 0.289 103 T C -0.188 174.479 174.700 -0.054 0.000 1.014 103 T CA -0.085 61.975 62.100 -0.066 0.000 0.986 103 T CB 1.805 70.650 68.868 -0.039 0.000 1.021 103 T HN 2.299 nan 8.240 nan 0.000 0.458 104 A N 1.946 124.742 122.820 -0.040 0.000 2.556 104 A HA 0.739 5.058 4.320 -0.001 0.000 0.294 104 A C 0.754 178.325 177.584 -0.022 0.000 1.091 104 A CA -0.865 51.150 52.037 -0.036 0.000 0.704 104 A CB 1.351 20.323 19.000 -0.047 0.000 1.300 104 A HN 0.850 nan 8.150 nan 0.000 0.406 105 L N 0.744 121.954 121.223 -0.021 0.000 2.043 105 L HA -0.060 4.280 4.340 -0.001 0.000 0.212 105 L C 0.672 177.537 176.870 -0.008 0.000 1.075 105 L CA 2.952 57.785 54.840 -0.013 0.000 0.752 105 L CB -0.660 41.391 42.059 -0.013 0.000 0.891 105 L HN 1.017 nan 8.230 nan 0.000 0.432 106 N N -4.846 113.848 118.700 -0.011 0.000 3.106 106 N HA 0.137 4.876 4.740 -0.001 0.000 0.253 106 N C 0.126 175.630 175.510 -0.009 0.000 1.506 106 N CA -0.165 52.882 53.050 -0.005 0.000 0.876 106 N CB 0.061 38.545 38.487 -0.004 0.000 1.452 106 N HN -0.138 nan 8.380 nan 0.000 0.542 107 L N -0.252 120.970 121.223 -0.002 0.000 1.990 107 L HA -0.113 4.226 4.340 -0.001 0.000 0.213 107 L C 2.307 179.160 176.870 -0.027 0.000 1.072 107 L CA 2.253 57.090 54.840 -0.005 0.000 0.755 107 L CB -1.042 41.023 42.059 0.010 0.000 0.889 107 L HN 0.853 nan 8.230 nan 0.000 0.432 108 Q N 0.049 119.834 119.800 -0.024 0.000 2.014 108 Q HA -0.258 4.082 4.340 -0.001 0.000 0.207 108 Q C 2.203 178.172 176.000 -0.052 0.000 0.993 108 Q CA 2.348 58.131 55.803 -0.035 0.000 0.850 108 Q CB -0.227 28.497 28.738 -0.023 0.000 0.916 108 Q HN 0.535 nan 8.270 nan 0.000 0.417 109 K N -0.936 119.438 120.400 -0.044 0.000 2.147 109 K HA -0.070 4.250 4.320 -0.001 0.000 0.205 109 K C 2.031 178.589 176.600 -0.069 0.000 1.049 109 K CA 0.958 57.214 56.287 -0.051 0.000 0.936 109 K CB -0.417 32.060 32.500 -0.037 0.000 0.722 109 K HN 0.419 nan 8.250 nan 0.000 0.446 110 G N 1.967 110.726 108.800 -0.067 0.000 2.459 110 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.217 110 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.217 110 G C 1.531 176.338 174.900 -0.154 0.000 1.183 110 G CA 0.664 45.712 45.100 -0.087 0.000 0.776 110 G HN 0.098 nan 8.290 nan 0.000 0.552 111 L N 0.339 121.456 121.223 -0.176 0.000 2.046 111 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 111 L C 2.571 179.284 176.870 -0.261 0.000 1.077 111 L CA 1.134 55.789 54.840 -0.308 0.000 0.747 111 L CB -0.447 41.470 42.059 -0.236 0.000 0.896 111 L HN 0.074 nan 8.230 nan 0.000 0.432 112 D N 0.228 120.538 120.400 -0.150 0.000 2.104 112 D HA -0.221 4.419 4.640 -0.001 0.000 0.194 112 D C 2.127 178.364 176.300 -0.105 0.000 0.994 112 D CA 1.224 55.161 54.000 -0.106 0.000 0.830 112 D CB -0.094 40.664 40.800 -0.069 0.000 0.959 112 D HN 0.194 nan 8.370 nan 0.000 0.452 113 K N 0.318 120.654 120.400 -0.107 0.000 2.032 113 K HA -0.134 4.186 4.320 -0.001 0.000 0.209 113 K C 2.306 178.850 176.600 -0.093 0.000 1.048 113 K CA 0.864 57.097 56.287 -0.089 0.000 0.927 113 K CB -0.213 32.236 32.500 -0.085 0.000 0.712 113 K HN 0.116 nan 8.250 nan 0.000 0.441 114 L N 0.814 121.948 121.223 -0.149 0.000 2.027 114 L HA -0.167 4.172 4.340 -0.001 0.000 0.206 114 L C 2.560 179.404 176.870 -0.044 0.000 1.074 114 L CA 1.406 56.179 54.840 -0.112 0.000 0.745 114 L CB -0.352 41.568 42.059 -0.232 0.000 0.898 114 L HN 0.112 nan 8.230 nan 0.000 0.433 115 K N -0.089 120.234 120.400 -0.128 0.000 2.063 115 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 115 K C 1.941 178.550 176.600 0.015 0.000 1.048 115 K CA 1.703 57.989 56.287 -0.000 0.000 0.928 115 K CB -0.130 32.343 32.500 -0.044 0.000 0.713 115 K HN 0.229 nan 8.250 nan 0.000 0.442 116 N N 0.695 119.385 118.700 -0.018 0.000 2.207 116 N HA -0.047 4.692 4.740 -0.001 0.000 0.182 116 N C 1.648 177.158 175.510 0.001 0.000 1.020 116 N CA 0.664 53.708 53.050 -0.009 0.000 0.858 116 N CB -0.152 38.322 38.487 -0.022 0.000 0.991 116 N HN 0.042 nan 8.380 nan 0.000 0.427 117 L N 0.314 121.536 121.223 -0.001 0.000 2.137 117 L HA -0.188 4.152 4.340 -0.001 0.000 0.213 117 L C 1.647 178.530 176.870 0.022 0.000 1.085 117 L CA 1.250 56.094 54.840 0.007 0.000 0.760 117 L CB -0.298 41.765 42.059 0.008 0.000 0.893 117 L HN 0.169 nan 8.230 nan 0.000 0.434 118 A N -0.671 122.172 122.820 0.038 0.000 2.251 118 A HA 0.113 4.433 4.320 -0.001 0.000 0.209 118 A C 0.867 178.470 177.584 0.030 0.000 1.187 118 A CA 0.080 52.144 52.037 0.046 0.000 0.823 118 A CB -0.170 18.879 19.000 0.081 0.000 0.846 118 A HN 0.330 nan 8.150 nan 0.000 0.486 119 R N 0.000 120.512 120.500 0.021 0.000 2.786 119 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 119 R CA 0.000 56.108 56.100 0.013 0.000 0.921 119 R CB 0.000 30.306 30.300 0.011 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535