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 2wrn_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.291 177.300 -0.016 0.000 1.155 2 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 2 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 3 I N -0.253 120.310 120.570 -0.013 0.000 2.938 3 I HA 0.495 4.665 4.170 0.000 0.000 0.285 3 I C 0.451 176.565 176.117 -0.005 0.000 1.182 3 I CA -0.189 61.108 61.300 -0.006 0.000 1.388 3 I CB 0.482 38.480 38.000 -0.003 0.000 1.390 3 I HN 0.500 nan 8.210 nan 0.000 0.600 4 T N 0.768 115.321 114.554 -0.001 0.000 2.912 4 T HA 0.378 4.728 4.350 0.000 0.000 0.288 4 T C 0.080 174.781 174.700 0.001 0.000 1.030 4 T CA -1.070 61.030 62.100 -0.001 0.000 1.020 4 T CB 1.684 70.551 68.868 -0.000 0.000 1.056 4 T HN 0.551 nan 8.240 nan 0.000 0.480 5 K N 1.150 121.551 120.400 0.001 0.000 3.354 5 K HA 0.085 4.405 4.320 0.000 0.000 0.295 5 K C 0.659 177.261 176.600 0.004 0.000 0.831 5 K CA 0.448 56.736 56.287 0.003 0.000 1.056 5 K CB -0.332 32.169 32.500 0.002 0.000 1.090 5 K HN 0.715 nan 8.250 nan 0.000 0.410 6 E N -1.350 118.853 120.200 0.005 0.000 3.293 6 E HA -0.056 4.294 4.350 0.000 0.000 0.218 6 E C 1.236 177.841 176.600 0.008 0.000 1.112 6 E CA -0.139 56.265 56.400 0.006 0.000 1.642 6 E CB 0.013 29.715 29.700 0.004 0.000 1.630 6 E HN 0.280 nan 8.360 nan 0.000 0.820 7 E N 2.100 122.305 120.200 0.009 0.000 2.230 7 E HA -0.109 4.241 4.350 0.000 0.000 0.192 7 E C 1.950 178.559 176.600 0.016 0.000 0.987 7 E CA 0.834 57.241 56.400 0.012 0.000 0.841 7 E CB 0.311 30.017 29.700 0.010 0.000 0.783 7 E HN 0.028 nan 8.360 nan 0.000 0.481 8 K N 0.180 120.588 120.400 0.012 0.000 1.980 8 K HA -0.172 4.148 4.320 0.000 0.000 0.208 8 K C 2.298 178.909 176.600 0.019 0.000 1.043 8 K CA 1.124 57.419 56.287 0.013 0.000 0.938 8 K CB -0.036 32.468 32.500 0.006 0.000 0.724 8 K HN -0.026 nan 8.250 nan 0.000 0.438 9 Q N 1.391 121.199 119.800 0.014 0.000 2.012 9 Q HA -0.278 4.062 4.340 0.000 0.000 0.211 9 Q C 1.940 177.953 176.000 0.021 0.000 1.009 9 Q CA 2.186 57.998 55.803 0.015 0.000 0.866 9 Q CB -0.670 28.074 28.738 0.010 0.000 0.945 9 Q HN 0.284 nan 8.270 nan 0.000 0.414 10 K N 0.361 120.773 120.400 0.019 0.000 2.017 10 K HA -0.254 4.066 4.320 0.000 0.000 0.229 10 K C 1.922 178.546 176.600 0.040 0.000 1.004 10 K CA 2.624 58.924 56.287 0.022 0.000 0.991 10 K CB -1.215 31.298 32.500 0.022 0.000 0.773 10 K HN 0.098 nan 8.250 nan 0.000 0.453 11 V N 0.783 120.737 119.914 0.067 0.000 2.252 11 V HA -0.298 3.822 4.120 0.000 0.000 0.249 11 V C 2.480 178.672 176.094 0.163 0.000 1.056 11 V CA 2.337 64.721 62.300 0.140 0.000 1.022 11 V CB -0.401 31.497 31.823 0.126 0.000 0.641 11 V HN 0.451 nan 8.190 nan 0.000 0.445 12 I N -0.573 120.054 120.570 0.095 0.000 2.064 12 I HA -0.478 3.692 4.170 0.000 0.000 0.234 12 I C 2.701 178.847 176.117 0.049 0.000 1.019 12 I CA 2.439 63.783 61.300 0.073 0.000 1.301 12 I CB -0.625 37.391 38.000 0.028 0.000 1.017 12 I HN 0.436 nan 8.210 nan 0.000 0.392 13 Q N -0.036 119.771 119.800 0.012 0.000 2.142 13 Q HA -0.349 3.991 4.340 0.000 0.000 0.213 13 Q C 2.038 178.006 176.000 -0.053 0.000 1.004 13 Q CA 2.443 58.233 55.803 -0.021 0.000 0.883 13 Q CB -0.351 28.377 28.738 -0.017 0.000 0.939 13 Q HN 0.411 nan 8.270 nan 0.000 0.413 14 E N 0.482 120.648 120.200 -0.057 0.000 2.049 14 E HA -0.156 4.194 4.350 0.000 0.000 0.198 14 E C 0.561 176.941 176.600 -0.367 0.000 1.007 14 E CA 1.331 57.607 56.400 -0.207 0.000 0.809 14 E CB -0.153 29.424 29.700 -0.205 0.000 0.749 14 E HN 0.391 nan 8.360 nan 0.000 0.450 15 F N 0.178 120.100 119.950 -0.047 0.000 2.798 15 F HA 0.442 4.969 4.527 0.000 0.000 0.291 15 F C 0.579 176.327 175.800 -0.086 0.000 1.174 15 F CA -0.062 57.905 58.000 -0.055 0.000 1.392 15 F CB -0.112 38.862 39.000 -0.044 0.000 0.966 15 F HN 0.020 nan 8.300 nan 0.000 0.509 16 A N 0.201 122.998 122.820 -0.039 0.000 2.240 16 A HA 0.620 4.940 4.320 0.000 0.000 0.292 16 A C 1.359 178.837 177.584 -0.178 0.000 1.121 16 A CA -0.455 51.493 52.037 -0.148 0.000 0.851 16 A CB 0.761 19.647 19.000 -0.190 0.000 1.167 16 A HN 0.265 nan 8.150 nan 0.000 0.503 17 R N -1.065 119.218 120.500 -0.362 0.000 2.535 17 R HA 0.266 4.607 4.340 0.000 0.000 0.323 17 R C -1.537 174.754 176.300 -0.014 0.000 0.979 17 R CA 0.287 56.284 56.100 -0.172 0.000 1.120 17 R CB -0.130 30.124 30.300 -0.077 0.000 1.306 17 R HN 0.789 nan 8.270 nan 0.000 0.540 18 F N -2.714 117.245 119.950 0.015 0.000 2.612 18 F HA 0.294 4.821 4.527 0.000 0.000 0.306 18 F C -3.223 172.583 175.800 0.010 0.000 0.981 18 F CA -2.542 55.463 58.000 0.009 0.000 1.037 18 F CB -0.288 38.719 39.000 0.012 0.000 1.301 18 F HN -0.234 nan 8.300 nan 0.000 0.554 19 P HA 0.355 nan 4.420 nan 0.000 0.261 19 P C 0.759 178.193 177.300 0.223 0.000 1.165 19 P CA 2.091 65.255 63.100 0.107 0.000 0.759 19 P CB 0.550 32.302 31.700 0.088 0.000 0.772 20 G N 1.028 109.897 108.800 0.114 0.000 2.145 20 G HA2 -0.141 3.819 3.960 0.000 0.000 0.176 20 G HA3 -0.141 3.819 3.960 0.000 0.000 0.176 20 G C -0.452 174.541 174.900 0.155 0.000 1.013 20 G CA -0.474 44.731 45.100 0.175 0.000 0.689 20 G HN 0.603 nan 8.290 nan 0.000 0.506 21 D N -0.093 120.238 120.400 -0.114 0.000 2.256 21 D HA 0.721 5.361 4.640 0.000 0.000 0.246 21 D C 1.400 177.641 176.300 -0.099 0.000 1.042 21 D CA 0.361 54.206 54.000 -0.257 0.000 0.841 21 D CB 1.450 41.855 40.800 -0.659 0.000 1.223 21 D HN 0.213 nan 8.370 nan 0.000 0.470 22 T N -0.520 114.010 114.554 -0.040 0.000 3.009 22 T HA 0.417 4.767 4.350 0.000 0.000 0.267 22 T C 0.834 175.530 174.700 -0.008 0.000 0.942 22 T CA -0.081 62.011 62.100 -0.014 0.000 0.883 22 T CB 0.516 69.390 68.868 0.010 0.000 1.192 22 T HN 0.320 nan 8.240 nan 0.000 0.524 23 G N 0.360 109.158 108.800 -0.003 0.000 3.211 23 G HA2 0.603 4.563 3.960 0.000 0.000 0.262 23 G HA3 0.603 4.563 3.960 0.000 0.000 0.262 23 G C -0.779 174.127 174.900 0.010 0.000 1.352 23 G CA -0.435 44.672 45.100 0.011 0.000 1.004 23 G HN 0.889 nan 8.290 nan 0.000 0.559 24 S N -2.177 113.545 115.700 0.036 0.000 2.813 24 S HA -0.102 4.368 4.470 0.000 0.000 0.857 24 S C 1.559 176.195 174.600 0.060 0.000 0.865 24 S CA 1.221 59.457 58.200 0.060 0.000 1.493 24 S CB -1.288 61.944 63.200 0.053 0.000 1.073 24 S HN 2.555 nan 8.310 nan 0.000 0.228 25 T N 2.411 117.026 114.554 0.102 0.000 2.634 25 T HA -0.330 4.021 4.350 0.000 0.000 0.256 25 T C 1.473 176.209 174.700 0.060 0.000 1.131 25 T CA 2.297 64.461 62.100 0.107 0.000 1.149 25 T CB -0.971 67.997 68.868 0.168 0.000 0.849 25 T HN 0.802 nan 8.240 nan 0.000 0.457 26 E N 0.948 121.186 120.200 0.063 0.000 2.072 26 E HA -0.176 4.174 4.350 0.000 0.000 0.218 26 E C 2.442 179.054 176.600 0.021 0.000 1.051 26 E CA 1.808 58.245 56.400 0.062 0.000 0.880 26 E CB -1.066 28.685 29.700 0.086 0.000 0.783 26 E HN 0.557 nan 8.360 nan 0.000 0.473 27 V N 1.481 121.412 119.914 0.029 0.000 2.231 27 V HA -0.338 3.782 4.120 0.000 0.000 0.239 27 V C 2.535 178.598 176.094 -0.051 0.000 1.035 27 V CA 2.361 64.664 62.300 0.005 0.000 0.989 27 V CB -0.991 30.836 31.823 0.007 0.000 0.636 27 V HN 0.345 nan 8.190 nan 0.000 0.457 28 Q N -0.520 119.265 119.800 -0.025 0.000 2.160 28 Q HA -0.339 4.002 4.340 0.000 0.000 0.219 28 Q C 2.084 178.050 176.000 -0.057 0.000 1.051 28 Q CA 2.981 58.766 55.803 -0.029 0.000 0.929 28 Q CB -0.973 27.761 28.738 -0.007 0.000 1.059 28 Q HN 0.596 nan 8.270 nan 0.000 0.428 29 V N 0.815 120.690 119.914 -0.065 0.000 2.217 29 V HA -0.368 3.752 4.120 0.000 0.000 0.248 29 V C 2.291 178.285 176.094 -0.168 0.000 1.050 29 V CA 2.243 64.487 62.300 -0.093 0.000 1.007 29 V CB -1.362 30.408 31.823 -0.089 0.000 0.639 29 V HN 0.596 nan 8.190 nan 0.000 0.452 30 A N -0.555 122.080 122.820 -0.307 0.000 1.997 30 A HA -0.247 4.073 4.320 0.000 0.000 0.221 30 A C 2.153 179.587 177.584 -0.249 0.000 1.172 30 A CA 2.362 54.126 52.037 -0.456 0.000 0.645 30 A CB -0.672 17.674 19.000 -1.090 0.000 0.813 30 A HN 0.499 nan 8.150 nan 0.000 0.454 31 L N -0.697 120.430 121.223 -0.160 0.000 2.141 31 L HA -0.035 4.305 4.340 0.000 0.000 0.209 31 L C 2.206 179.038 176.870 -0.064 0.000 1.094 31 L CA 1.496 56.287 54.840 -0.081 0.000 0.763 31 L CB -0.254 41.775 42.059 -0.049 0.000 0.908 31 L HN 0.422 nan 8.230 nan 0.000 0.437 32 L N -2.019 119.163 121.223 -0.068 0.000 2.127 32 L HA -0.084 4.256 4.340 0.000 0.000 0.203 32 L C 2.280 179.120 176.870 -0.050 0.000 1.080 32 L CA 1.205 56.017 54.840 -0.047 0.000 0.768 32 L CB -1.102 40.934 42.059 -0.038 0.000 0.924 32 L HN 0.146 nan 8.230 nan 0.000 0.444 33 T N 1.446 115.956 114.554 -0.074 0.000 2.737 33 T HA -0.227 4.123 4.350 0.000 0.000 0.269 33 T C 1.838 176.507 174.700 -0.052 0.000 1.040 33 T CA 1.948 64.007 62.100 -0.069 0.000 1.142 33 T CB -0.391 68.413 68.868 -0.107 0.000 0.861 33 T HN 0.260 nan 8.240 nan 0.000 0.456 34 L N 1.264 122.452 121.223 -0.058 0.000 2.046 34 L HA -0.003 4.337 4.340 0.000 0.000 0.208 34 L C 2.344 179.204 176.870 -0.018 0.000 1.077 34 L CA 1.663 56.483 54.840 -0.032 0.000 0.747 34 L CB -0.583 41.459 42.059 -0.028 0.000 0.896 34 L HN 0.013 nan 8.230 nan 0.000 0.432 35 R N 0.090 120.577 120.500 -0.021 0.000 2.073 35 R HA -0.098 4.242 4.340 0.000 0.000 0.234 35 R C 2.322 178.621 176.300 -0.002 0.000 1.134 35 R CA 2.115 58.208 56.100 -0.012 0.000 0.952 35 R CB -0.697 29.593 30.300 -0.016 0.000 0.850 35 R HN 0.472 nan 8.270 nan 0.000 0.433 36 I N 1.374 121.942 120.570 -0.004 0.000 2.076 36 I HA -0.331 3.839 4.170 0.000 0.000 0.237 36 I C 1.804 177.932 176.117 0.020 0.000 1.059 36 I CA 1.700 63.005 61.300 0.009 0.000 1.317 36 I CB -0.692 37.308 38.000 0.000 0.000 1.037 36 I HN 0.278 nan 8.210 nan 0.000 0.398 37 N N 0.281 118.987 118.700 0.009 0.000 2.132 37 N HA -0.227 4.513 4.740 0.000 0.000 0.191 37 N C 2.013 177.539 175.510 0.027 0.000 1.015 37 N CA 0.836 53.895 53.050 0.016 0.000 0.864 37 N CB -0.147 38.343 38.487 0.005 0.000 1.006 37 N HN 0.290 nan 8.380 nan 0.000 0.430 38 R N 1.433 121.947 120.500 0.023 0.000 2.096 38 R HA -0.071 4.269 4.340 0.000 0.000 0.229 38 R C 2.362 178.697 176.300 0.059 0.000 1.134 38 R CA 0.922 57.039 56.100 0.030 0.000 0.917 38 R CB -1.162 29.144 30.300 0.010 0.000 0.832 38 R HN 0.309 nan 8.270 nan 0.000 0.430 39 L N 0.654 121.912 121.223 0.060 0.000 2.013 39 L HA -0.231 4.109 4.340 0.000 0.000 0.212 39 L C 2.408 179.350 176.870 0.119 0.000 1.073 39 L CA 1.835 56.740 54.840 0.108 0.000 0.753 39 L CB -0.502 41.609 42.059 0.087 0.000 0.890 39 L HN 0.249 nan 8.230 nan 0.000 0.432 40 S N -0.957 114.790 115.700 0.079 0.000 2.462 40 S HA -0.254 4.216 4.470 0.000 0.000 0.243 40 S C 1.657 176.291 174.600 0.057 0.000 1.003 40 S CA 1.875 60.113 58.200 0.064 0.000 0.970 40 S CB -0.144 63.083 63.200 0.045 0.000 0.762 40 S HN 0.500 nan 8.310 nan 0.000 0.510 41 E N -0.531 119.713 120.200 0.074 0.000 2.290 41 E HA 0.090 4.440 4.350 0.000 0.000 0.197 41 E C 1.624 178.291 176.600 0.111 0.000 0.948 41 E CA 0.633 57.077 56.400 0.073 0.000 0.895 41 E CB -0.315 29.425 29.700 0.068 0.000 0.865 41 E HN 0.708 nan 8.360 nan 0.000 0.486 42 H N 0.347 119.441 119.070 0.040 0.000 2.326 42 H HA 0.042 4.598 4.556 0.000 0.000 0.301 42 H C 1.737 177.117 175.328 0.087 0.000 1.081 42 H CA 1.820 57.895 56.048 0.044 0.000 1.334 42 H CB -0.227 29.512 29.762 -0.040 0.000 1.385 42 H HN 0.138 nan 8.280 nan 0.000 0.504 43 L N 0.150 121.309 121.223 -0.106 0.000 2.131 43 L HA -0.152 4.188 4.340 0.000 0.000 0.210 43 L C 2.566 179.370 176.870 -0.109 0.000 1.092 43 L CA 1.491 56.229 54.840 -0.171 0.000 0.759 43 L CB -0.458 41.564 42.059 -0.062 0.000 0.903 43 L HN 0.309 nan 8.230 nan 0.000 0.435 44 K N -0.262 120.112 120.400 -0.042 0.000 2.152 44 K HA -0.161 4.159 4.320 0.000 0.000 0.206 44 K C 1.884 178.456 176.600 -0.047 0.000 1.048 44 K CA 1.146 57.413 56.287 -0.033 0.000 0.933 44 K CB 0.160 32.657 32.500 -0.004 0.000 0.721 44 K HN 0.104 nan 8.250 nan 0.000 0.447 45 V N -0.184 119.711 119.914 -0.032 0.000 2.403 45 V HA -0.095 4.025 4.120 0.000 0.000 0.239 45 V C 0.266 176.241 176.094 -0.200 0.000 1.041 45 V CA 1.049 63.287 62.300 -0.103 0.000 1.051 45 V CB -0.280 31.482 31.823 -0.103 0.000 0.704 45 V HN 0.265 nan 8.190 nan 0.000 0.472 46 H N 0.619 119.544 119.070 -0.241 0.000 2.745 46 H HA 0.288 4.844 4.556 0.000 0.000 0.235 46 H C 1.001 176.163 175.328 -0.278 0.000 1.815 46 H CA -0.302 55.597 56.048 -0.248 0.000 1.321 46 H CB -0.262 29.312 29.762 -0.313 0.000 1.716 46 H HN 0.318 nan 8.280 nan 0.000 0.546 47 K N 0.821 121.145 120.400 -0.128 0.000 2.097 47 K HA -0.067 4.253 4.320 0.000 0.000 0.205 47 K C 1.527 177.971 176.600 -0.260 0.000 1.050 47 K CA 0.740 56.925 56.287 -0.170 0.000 0.938 47 K CB 0.238 32.661 32.500 -0.128 0.000 0.718 47 K HN 0.081 nan 8.250 nan 0.000 0.442 48 K N 1.624 121.883 120.400 -0.234 0.000 2.555 48 K HA -0.059 4.261 4.320 0.000 0.000 0.193 48 K C -0.302 176.040 176.600 -0.429 0.000 1.032 48 K CA 0.507 56.583 56.287 -0.352 0.000 1.004 48 K CB -0.397 32.001 32.500 -0.170 0.000 0.804 48 K HN 0.165 nan 8.250 nan 0.000 0.496 49 D N 0.552 120.788 120.400 -0.273 0.000 2.435 49 D HA -0.012 4.628 4.640 0.000 0.000 0.230 49 D C 1.090 177.315 176.300 -0.125 0.000 1.215 49 D CA 0.094 54.019 54.000 -0.126 0.000 0.947 49 D CB 0.301 41.069 40.800 -0.053 0.000 1.048 49 D HN 0.044 nan 8.370 nan 0.000 0.512 50 H N 2.524 121.639 119.070 0.075 0.000 2.268 50 H HA -0.091 4.465 4.556 0.000 0.000 0.304 50 H C 1.293 176.664 175.328 0.072 0.000 1.064 50 H CA 1.379 57.446 56.048 0.031 0.000 1.316 50 H CB -0.367 29.374 29.762 -0.034 0.000 1.386 50 H HN 0.609 nan 8.280 nan 0.000 0.496 51 H N 0.428 119.620 119.070 0.204 0.000 2.362 51 H HA -0.135 4.421 4.556 0.000 0.000 0.294 51 H C 2.512 177.919 175.328 0.132 0.000 1.113 51 H CA 1.741 57.873 56.048 0.141 0.000 1.253 51 H CB -0.261 29.557 29.762 0.094 0.000 1.363 51 H HN 0.152 nan 8.280 nan 0.000 0.494 52 S N -0.723 115.125 115.700 0.246 0.000 2.370 52 S HA -0.274 4.196 4.470 0.000 0.000 0.226 52 S C 1.849 176.568 174.600 0.199 0.000 1.033 52 S CA 1.320 59.634 58.200 0.189 0.000 1.011 52 S CB -0.437 62.891 63.200 0.213 0.000 0.852 52 S HN 0.619 nan 8.310 nan 0.000 0.457 53 H N 1.586 120.709 119.070 0.088 0.000 2.268 53 H HA -0.225 4.331 4.556 0.000 0.000 0.288 53 H C 2.647 178.000 175.328 0.041 0.000 1.088 53 H CA 1.911 57.997 56.048 0.062 0.000 1.182 53 H CB -0.128 29.679 29.762 0.074 0.000 1.348 53 H HN 0.077 nan 8.280 nan 0.000 0.499 54 R N 0.833 121.366 120.500 0.054 0.000 2.234 54 R HA -0.184 4.157 4.340 0.000 0.000 0.262 54 R C 2.407 178.681 176.300 -0.044 0.000 1.150 54 R CA 1.773 57.841 56.100 -0.055 0.000 0.981 54 R CB -1.388 28.907 30.300 -0.009 0.000 0.899 54 R HN 0.605 nan 8.270 nan 0.000 0.458 55 G N 0.910 109.719 108.800 0.014 0.000 2.433 55 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 55 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 55 G C 1.510 176.404 174.900 -0.009 0.000 1.186 55 G CA 0.676 45.782 45.100 0.010 0.000 0.779 55 G HN 0.344 nan 8.290 nan 0.000 0.543 56 L N 0.862 122.089 121.223 0.007 0.000 1.991 56 L HA -0.158 4.182 4.340 0.000 0.000 0.221 56 L C 2.853 179.696 176.870 -0.046 0.000 1.079 56 L CA 1.686 56.527 54.840 0.001 0.000 0.778 56 L CB -0.894 41.197 42.059 0.053 0.000 0.893 56 L HN 0.268 nan 8.230 nan 0.000 0.437 57 L N -1.583 119.568 121.223 -0.121 0.000 2.021 57 L HA -0.351 3.989 4.340 0.000 0.000 0.215 57 L C 2.606 179.437 176.870 -0.065 0.000 1.074 57 L CA 2.267 57.036 54.840 -0.119 0.000 0.760 57 L CB -0.490 41.461 42.059 -0.180 0.000 0.889 57 L HN 0.405 nan 8.230 nan 0.000 0.433 58 M N -1.545 118.022 119.600 -0.055 0.000 2.108 58 M HA -0.264 4.216 4.480 0.000 0.000 0.261 58 M C 2.369 178.655 176.300 -0.024 0.000 1.066 58 M CA 1.808 57.088 55.300 -0.034 0.000 1.107 58 M CB -0.395 32.189 32.600 -0.026 0.000 1.356 58 M HN 0.255 nan 8.290 nan 0.000 0.406 59 M N -0.234 119.353 119.600 -0.021 0.000 2.059 59 M HA -0.192 4.288 4.480 0.000 0.000 0.259 59 M C 2.272 178.564 176.300 -0.014 0.000 1.072 59 M CA 1.556 56.847 55.300 -0.014 0.000 1.117 59 M CB -0.651 31.944 32.600 -0.009 0.000 1.320 59 M HN 0.116 nan 8.290 nan 0.000 0.408 60 V N 0.721 120.626 119.914 -0.016 0.000 2.220 60 V HA -0.319 3.801 4.120 0.000 0.000 0.250 60 V C 2.544 178.634 176.094 -0.008 0.000 1.053 60 V CA 2.450 64.743 62.300 -0.011 0.000 1.019 60 V CB -2.012 29.801 31.823 -0.016 0.000 0.646 60 V HN 0.704 nan 8.190 nan 0.000 0.455 61 G N -1.471 107.321 108.800 -0.014 0.000 2.505 61 G HA2 -0.415 3.545 3.960 0.000 0.000 0.220 61 G HA3 -0.415 3.545 3.960 0.000 0.000 0.220 61 G C 1.459 176.359 174.900 -0.001 0.000 1.145 61 G CA 1.406 46.501 45.100 -0.007 0.000 0.761 61 G HN 0.528 nan 8.290 nan 0.000 0.571 62 Q N 0.258 120.055 119.800 -0.005 0.000 2.062 62 Q HA -0.174 4.166 4.340 0.000 0.000 0.209 62 Q C 2.532 178.537 176.000 0.008 0.000 0.996 62 Q CA 2.279 58.081 55.803 -0.002 0.000 0.859 62 Q CB -0.436 28.297 28.738 -0.008 0.000 0.920 62 Q HN 0.580 nan 8.270 nan 0.000 0.415 63 R N -0.280 120.223 120.500 0.006 0.000 2.112 63 R HA -0.238 4.102 4.340 0.000 0.000 0.242 63 R C 2.387 178.710 176.300 0.038 0.000 1.137 63 R CA 1.994 58.102 56.100 0.013 0.000 0.944 63 R CB -0.351 29.950 30.300 0.000 0.000 0.857 63 R HN 0.271 nan 8.270 nan 0.000 0.435 64 R N 0.510 121.031 120.500 0.036 0.000 2.132 64 R HA -0.208 4.132 4.340 0.000 0.000 0.233 64 R C 2.232 178.565 176.300 0.054 0.000 1.125 64 R CA 2.358 58.487 56.100 0.049 0.000 0.914 64 R CB -0.348 29.971 30.300 0.032 0.000 0.845 64 R HN 0.255 nan 8.270 nan 0.000 0.431 65 R N -0.144 120.378 120.500 0.037 0.000 2.294 65 R HA -0.181 4.159 4.340 0.000 0.000 0.250 65 R C 1.961 178.300 176.300 0.064 0.000 1.181 65 R CA 1.194 57.316 56.100 0.037 0.000 1.016 65 R CB -0.200 30.109 30.300 0.016 0.000 0.869 65 R HN 0.250 nan 8.270 nan 0.000 0.476 66 L N -0.819 120.450 121.223 0.077 0.000 2.388 66 L HA 0.087 4.427 4.340 0.000 0.000 0.209 66 L C 1.524 178.490 176.870 0.160 0.000 1.061 66 L CA 1.091 56.001 54.840 0.118 0.000 0.834 66 L CB 0.213 42.320 42.059 0.081 0.000 1.029 66 L HN 0.079 nan 8.230 nan 0.000 0.473 67 L N -0.891 120.418 121.223 0.142 0.000 2.554 67 L HA 0.037 4.377 4.340 0.000 0.000 0.226 67 L C 2.336 179.258 176.870 0.086 0.000 1.137 67 L CA 0.279 55.240 54.840 0.203 0.000 0.863 67 L CB -0.519 41.740 42.059 0.333 0.000 0.985 67 L HN 0.285 nan 8.230 nan 0.000 0.451 68 R N 0.356 120.903 120.500 0.078 0.000 2.115 68 R HA -0.207 4.133 4.340 0.000 0.000 0.226 68 R C 2.107 178.439 176.300 0.052 0.000 1.100 68 R CA 1.309 57.428 56.100 0.032 0.000 0.980 68 R CB -0.140 30.191 30.300 0.051 0.000 0.875 68 R HN 0.317 nan 8.270 nan 0.000 0.445 69 Y N -0.104 120.184 120.300 -0.020 0.000 2.466 69 Y HA 0.126 4.677 4.550 0.000 0.000 0.272 69 Y C 1.130 177.023 175.900 -0.011 0.000 1.169 69 Y CA 0.016 58.106 58.100 -0.016 0.000 1.285 69 Y CB 0.386 38.846 38.460 0.000 0.000 1.078 69 Y HN 0.123 nan 8.280 nan 0.000 0.523 70 L N 0.055 121.199 121.223 -0.133 0.000 2.445 70 L HA 0.143 4.483 4.340 0.000 0.000 0.207 70 L C 2.272 179.015 176.870 -0.211 0.000 1.053 70 L CA 1.380 56.113 54.840 -0.180 0.000 0.841 70 L CB -0.687 41.407 42.059 0.058 0.000 1.074 70 L HN 0.281 nan 8.230 nan 0.000 0.479 71 Q N -0.575 118.998 119.800 -0.378 0.000 2.364 71 Q HA -0.229 4.111 4.340 0.000 0.000 0.207 71 Q C 2.129 177.939 176.000 -0.316 0.000 0.970 71 Q CA 1.353 56.791 55.803 -0.608 0.000 0.888 71 Q CB 0.128 28.216 28.738 -1.084 0.000 0.951 71 Q HN 0.431 nan 8.270 nan 0.000 0.469 72 R N -0.247 120.103 120.500 -0.250 0.000 2.052 72 R HA -0.068 4.272 4.340 0.000 0.000 0.224 72 R C 1.997 178.187 176.300 -0.183 0.000 1.149 72 R CA 1.380 57.375 56.100 -0.175 0.000 0.962 72 R CB 0.115 30.348 30.300 -0.112 0.000 0.856 72 R HN 0.200 nan 8.270 nan 0.000 0.433 73 E N 0.379 120.406 120.200 -0.288 0.000 2.028 73 E HA -0.115 4.235 4.350 0.000 0.000 0.191 73 E C -0.150 176.354 176.600 -0.161 0.000 0.988 73 E CA 1.032 57.276 56.400 -0.260 0.000 0.799 73 E CB -0.098 29.325 29.700 -0.462 0.000 0.755 73 E HN 0.258 nan 8.360 nan 0.000 0.447 74 D N -0.286 120.023 120.400 -0.151 0.000 2.421 74 D HA 0.109 4.749 4.640 0.000 0.000 0.254 74 D C -2.063 174.220 176.300 -0.028 0.000 1.238 74 D CA -2.227 51.733 54.000 -0.068 0.000 0.919 74 D CB 1.709 42.485 40.800 -0.039 0.000 1.152 74 D HN -0.211 nan 8.370 nan 0.000 0.552 75 P HA -0.112 nan 4.420 nan 0.000 0.223 75 P C 0.931 178.290 177.300 0.099 0.000 1.151 75 P CA 0.643 63.752 63.100 0.015 0.000 0.787 75 P CB 0.864 32.556 31.700 -0.013 0.000 0.788 76 E N 1.978 122.216 120.200 0.063 0.000 2.016 76 E HA -0.135 4.215 4.350 0.000 0.000 0.190 76 E C 1.789 178.436 176.600 0.079 0.000 0.985 76 E CA 0.990 57.429 56.400 0.065 0.000 0.802 76 E CB -0.721 29.001 29.700 0.037 0.000 0.762 76 E HN 0.191 nan 8.360 nan 0.000 0.448 77 R N -0.069 120.474 120.500 0.072 0.000 3.298 77 R HA 0.012 4.352 4.340 0.000 0.000 0.249 77 R C 0.755 177.121 176.300 0.110 0.000 1.563 77 R CA 0.168 56.310 56.100 0.071 0.000 1.378 77 R CB -0.419 29.915 30.300 0.057 0.000 1.250 77 R HN 0.280 nan 8.270 nan 0.000 0.580 78 Y N 1.022 121.320 120.300 -0.003 0.000 2.697 78 Y HA 0.231 4.781 4.550 0.000 0.000 0.268 78 Y C 1.840 177.743 175.900 0.005 0.000 1.092 78 Y CA 0.180 58.276 58.100 -0.006 0.000 1.304 78 Y CB 0.303 38.751 38.460 -0.019 0.000 1.446 78 Y HN -0.091 nan 8.280 nan 0.000 0.491 79 R N 0.943 121.429 120.500 -0.022 0.000 2.083 79 R HA -0.116 4.224 4.340 0.000 0.000 0.237 79 R C 2.457 178.699 176.300 -0.097 0.000 1.137 79 R CA 1.517 57.556 56.100 -0.101 0.000 0.951 79 R CB -0.924 29.395 30.300 0.033 0.000 0.851 79 R HN 0.428 nan 8.270 nan 0.000 0.434 80 A N 2.271 125.075 122.820 -0.026 0.000 1.884 80 A HA -0.202 4.118 4.320 0.000 0.000 0.219 80 A C 2.052 179.631 177.584 -0.010 0.000 1.197 80 A CA 1.281 53.315 52.037 -0.005 0.000 0.637 80 A CB -0.740 18.273 19.000 0.021 0.000 0.827 80 A HN 0.227 nan 8.150 nan 0.000 0.450 81 L N -0.045 121.162 121.223 -0.027 0.000 1.899 81 L HA -0.168 4.172 4.340 0.000 0.000 0.223 81 L C 2.294 179.118 176.870 -0.078 0.000 1.088 81 L CA 2.236 57.066 54.840 -0.017 0.000 0.788 81 L CB -1.120 40.906 42.059 -0.054 0.000 0.889 81 L HN 0.528 nan 8.230 nan 0.000 0.431 82 I N 0.462 120.898 120.570 -0.224 0.000 2.805 82 I HA -0.490 3.680 4.170 0.000 0.000 0.209 82 I C 2.487 178.535 176.117 -0.115 0.000 0.894 82 I CA 2.668 63.831 61.300 -0.230 0.000 1.196 82 I CB -0.937 36.819 38.000 -0.407 0.000 0.913 82 I HN 0.714 nan 8.210 nan 0.000 0.358 83 E N 0.977 121.115 120.200 -0.103 0.000 2.082 83 E HA -0.286 4.064 4.350 0.000 0.000 0.215 83 E C 1.139 177.736 176.600 -0.004 0.000 1.048 83 E CA 2.113 58.486 56.400 -0.045 0.000 0.869 83 E CB -0.302 29.377 29.700 -0.034 0.000 0.773 83 E HN 0.572 nan 8.360 nan 0.000 0.466 84 K N 0.516 120.932 120.400 0.025 0.000 2.686 84 K HA 0.083 4.403 4.320 0.000 0.000 0.244 84 K C 0.452 177.157 176.600 0.174 0.000 1.262 84 K CA 0.119 56.458 56.287 0.087 0.000 1.199 84 K CB 0.202 32.753 32.500 0.086 0.000 1.428 84 K HN 0.333 nan 8.250 nan 0.000 0.247 85 L N -1.349 119.926 121.223 0.087 0.000 2.579 85 L HA -0.013 4.327 4.340 0.000 0.000 0.301 85 L C 0.071 176.937 176.870 -0.005 0.000 1.133 85 L CA 0.473 55.338 54.840 0.043 0.000 1.545 85 L CB 0.185 42.203 42.059 -0.069 0.000 2.643 85 L HN 0.617 nan 8.230 nan 0.000 0.517 86 G N 2.357 111.146 108.800 -0.018 0.000 2.531 86 G HA2 -0.206 3.754 3.960 0.000 0.000 0.283 86 G HA3 -0.206 3.754 3.960 0.000 0.000 0.283 86 G C -0.462 174.417 174.900 -0.035 0.000 1.068 86 G CA 0.633 45.719 45.100 -0.024 0.000 1.273 86 G HN 0.314 nan 8.290 nan 0.000 0.532 87 I N -0.537 120.001 120.570 -0.054 0.000 3.814 87 I HA 0.746 4.917 4.170 0.000 0.000 0.268 87 I C 0.811 176.905 176.117 -0.039 0.000 1.133 87 I CA -1.595 59.677 61.300 -0.046 0.000 1.236 87 I CB 0.933 38.897 38.000 -0.060 0.000 1.379 87 I HN 0.270 nan 8.210 nan 0.000 0.463 88 R N 1.355 121.842 120.500 -0.023 0.000 1.558 88 R HA -0.062 4.278 4.340 0.000 0.000 0.397 88 R C -0.722 175.581 176.300 0.005 0.000 1.289 88 R CA 0.782 56.881 56.100 -0.001 0.000 1.129 88 R CB -1.536 28.758 30.300 -0.010 0.000 3.317 88 R HN 1.131 nan 8.270 nan 0.000 0.487 89 G N 0.000 108.808 108.800 0.014 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.107 45.100 0.012 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925