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 1dbd_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRTTNDGFHL LKAGGSCFAL ISGTANQVKC YRFRVKKNHR HRYENCTTTW DATA SEQUENCE FTVADNGAER QGQAQILITF GSPSQRQDFL KHVPLPPGMN ISGFTASLDF 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.295 176.300 -0.008 0.000 0.893 1 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 1 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 2 R N 1.397 121.890 120.500 -0.011 0.000 2.033 2 R HA 0.284 4.635 4.340 0.019 0.000 0.219 2 R C 0.455 176.748 176.300 -0.011 0.000 1.223 2 R CA 1.406 57.500 56.100 -0.011 0.000 0.971 2 R CB -0.805 29.488 30.300 -0.013 0.000 0.855 2 R HN 0.361 nan 8.270 nan 0.000 0.452 3 T N 2.723 117.268 114.554 -0.015 0.000 2.811 3 T HA 0.190 4.552 4.350 0.019 0.000 0.309 3 T C -0.196 174.486 174.700 -0.031 0.000 1.005 3 T CA -0.194 61.893 62.100 -0.022 0.000 0.955 3 T CB 0.732 69.586 68.868 -0.024 0.000 0.970 3 T HN 0.299 nan 8.240 nan 0.000 0.496 4 T N 1.773 116.306 114.554 -0.034 0.000 3.315 4 T HA 0.275 4.636 4.350 0.019 0.000 0.275 4 T C 0.682 175.346 174.700 -0.060 0.000 1.598 4 T CA -1.034 61.041 62.100 -0.042 0.000 1.368 4 T CB -0.277 68.574 68.868 -0.029 0.000 1.079 4 T HN 0.612 nan 8.240 nan 0.000 0.703 5 N N 1.319 119.968 118.700 -0.085 0.000 2.669 5 N HA 0.283 5.035 4.740 0.019 0.000 0.306 5 N C -1.170 174.220 175.510 -0.199 0.000 1.352 5 N CA -0.649 52.329 53.050 -0.120 0.000 0.886 5 N CB 0.521 38.946 38.487 -0.104 0.000 1.107 5 N HN 0.188 nan 8.380 nan 0.000 0.534 6 D N -1.071 119.133 120.400 -0.327 0.000 2.175 6 D HA 0.408 5.060 4.640 0.019 0.000 0.248 6 D C -0.095 175.737 176.300 -0.780 0.000 1.047 6 D CA -0.324 53.386 54.000 -0.484 0.000 0.883 6 D CB 1.339 41.814 40.800 -0.542 0.000 1.180 6 D HN 0.616 nan 8.370 nan 0.000 0.438 7 G N 0.768 109.174 108.800 -0.656 0.000 2.406 7 G HA2 0.231 4.202 3.960 0.019 0.000 0.251 7 G HA3 0.231 4.202 3.960 0.019 0.000 0.251 7 G C -0.386 173.774 174.900 -1.232 0.000 1.271 7 G CA -0.547 43.990 45.100 -0.938 0.000 0.859 7 G HN 0.406 nan 8.290 nan 0.000 0.540 8 F N 2.085 121.640 119.950 -0.658 0.000 2.659 8 F HA 0.219 4.757 4.527 0.018 0.000 0.360 8 F C 0.705 176.302 175.800 -0.339 0.000 1.218 8 F CA -0.304 57.463 58.000 -0.387 0.000 1.317 8 F CB -0.469 38.398 39.000 -0.221 0.000 1.697 8 F HN 0.391 nan 8.300 nan 0.000 0.637 9 H N 0.437 119.483 119.070 -0.040 0.000 2.505 9 H HA 0.390 4.958 4.556 0.020 0.000 0.338 9 H C 0.406 175.700 175.328 -0.056 0.000 1.057 9 H CA -0.788 55.220 56.048 -0.065 0.000 1.202 9 H CB 1.677 31.374 29.762 -0.109 0.000 1.466 9 H HN 0.352 nan 8.280 nan 0.000 0.499 10 L N 2.599 123.856 121.223 0.055 0.000 2.607 10 L HA 0.139 4.490 4.340 0.019 0.000 0.228 10 L C 0.769 177.650 176.870 0.019 0.000 1.123 10 L CA 0.301 55.157 54.840 0.026 0.000 0.890 10 L CB 0.253 42.321 42.059 0.014 0.000 1.103 10 L HN 0.588 nan 8.230 nan 0.000 0.468 11 L N -0.424 120.805 121.223 0.010 0.000 2.629 11 L HA 0.035 4.387 4.340 0.019 0.000 0.230 11 L C 2.113 179.001 176.870 0.029 0.000 1.151 11 L CA 0.142 54.990 54.840 0.013 0.000 0.924 11 L CB -0.261 41.786 42.059 -0.019 0.000 1.137 11 L HN 0.177 nan 8.230 nan 0.000 0.457 12 K N 1.725 122.142 120.400 0.027 0.000 2.026 12 K HA -0.056 4.275 4.320 0.019 0.000 0.208 12 K C 1.076 177.696 176.600 0.032 0.000 1.048 12 K CA 0.962 57.265 56.287 0.026 0.000 0.929 12 K CB 0.082 32.595 32.500 0.023 0.000 0.713 12 K HN 0.301 nan 8.250 nan 0.000 0.439 13 A N 0.777 123.618 122.820 0.034 0.000 2.450 13 A HA 0.303 4.635 4.320 0.019 0.000 0.255 13 A C 0.502 178.113 177.584 0.045 0.000 1.096 13 A CA 0.145 52.204 52.037 0.036 0.000 0.778 13 A CB 0.633 19.654 19.000 0.034 0.000 1.031 13 A HN 0.463 nan 8.150 nan 0.000 0.494 14 G N 1.477 110.303 108.800 0.043 0.000 3.180 14 G HA2 0.439 4.411 3.960 0.019 0.000 0.252 14 G HA3 0.439 4.411 3.960 0.019 0.000 0.252 14 G C 0.593 175.524 174.900 0.052 0.000 0.871 14 G CA 0.469 45.598 45.100 0.048 0.000 1.979 14 G HN 1.733 nan 8.290 nan 0.000 0.624 15 G N -0.698 108.138 108.800 0.060 0.000 4.890 15 G HA2 0.214 4.185 3.960 0.019 0.000 0.225 15 G HA3 0.214 4.185 3.960 0.019 0.000 0.225 15 G C -0.082 174.861 174.900 0.073 0.000 2.100 15 G CA -0.379 44.762 45.100 0.069 0.000 0.773 15 G HN 0.259 nan 8.290 nan 0.000 0.279 16 S N 0.892 116.632 115.700 0.068 0.000 2.665 16 S HA 0.356 4.837 4.470 0.019 0.000 0.230 16 S C 0.242 174.879 174.600 0.062 0.000 1.326 16 S CA -0.428 57.807 58.200 0.058 0.000 1.055 16 S CB 0.514 63.754 63.200 0.066 0.000 1.178 16 S HN 0.597 nan 8.310 nan 0.000 0.489 17 C N 4.784 124.058 119.300 -0.043 0.000 2.527 17 C HA 0.672 5.143 4.460 0.019 0.000 0.396 17 C C -0.198 174.628 174.990 -0.275 0.000 1.289 17 C CA -0.933 58.003 59.018 -0.136 0.000 2.047 17 C CB -1.446 26.224 27.740 -0.118 0.000 2.568 17 C HN 0.709 nan 8.230 nan 0.000 0.573 18 F N 4.472 124.301 119.950 -0.203 0.000 2.402 18 F HA 0.686 5.220 4.527 0.012 0.000 0.355 18 F C 0.112 175.879 175.800 -0.054 0.000 1.123 18 F CA -1.221 56.677 58.000 -0.170 0.000 1.021 18 F CB 0.117 39.105 39.000 -0.019 0.000 1.160 18 F HN 0.732 nan 8.300 nan 0.000 0.451 19 A N 5.116 127.927 122.820 -0.015 0.000 2.444 19 A HA 0.475 4.807 4.320 0.019 0.000 0.273 19 A C -0.792 176.934 177.584 0.237 0.000 1.136 19 A CA -0.391 51.741 52.037 0.158 0.000 0.799 19 A CB 0.010 19.189 19.000 0.300 0.000 1.081 19 A HN 0.859 nan 8.150 nan 0.000 0.509 20 L N 4.453 125.842 121.223 0.277 0.000 2.265 20 L HA 0.578 4.930 4.340 0.019 0.000 0.289 20 L C -0.933 175.999 176.870 0.104 0.000 1.033 20 L CA -0.152 54.829 54.840 0.235 0.000 0.814 20 L CB 0.821 43.079 42.059 0.332 0.000 1.203 20 L HN 0.560 nan 8.230 nan 0.000 0.423 21 I N 3.833 124.407 120.570 0.006 0.000 2.359 21 I HA 0.280 4.462 4.170 0.019 0.000 0.284 21 I C 0.423 176.468 176.117 -0.120 0.000 1.018 21 I CA 0.238 61.511 61.300 -0.044 0.000 1.173 21 I CB 1.424 39.382 38.000 -0.070 0.000 1.326 21 I HN 0.455 nan 8.210 nan 0.000 0.462 22 S N 4.614 120.255 115.700 -0.099 0.000 3.266 22 S HA 0.364 4.845 4.470 0.019 0.000 0.209 22 S C 0.777 175.323 174.600 -0.090 0.000 1.409 22 S CA -0.590 57.537 58.200 -0.121 0.000 1.179 22 S CB -0.227 62.919 63.200 -0.090 0.000 1.218 22 S HN 0.806 nan 8.310 nan 0.000 0.514 23 G N 1.202 109.938 108.800 -0.107 0.000 2.569 23 G HA2 0.320 4.291 3.960 0.019 0.000 0.249 23 G HA3 0.320 4.291 3.960 0.019 0.000 0.249 23 G C 0.007 174.884 174.900 -0.039 0.000 1.216 23 G CA -0.428 44.622 45.100 -0.083 0.000 0.845 23 G HN 0.365 nan 8.290 nan 0.000 0.568 24 T N 1.292 115.837 114.554 -0.015 0.000 2.902 24 T HA 0.302 4.663 4.350 0.019 0.000 0.301 24 T C 1.823 176.545 174.700 0.036 0.000 1.012 24 T CA 0.303 62.412 62.100 0.015 0.000 1.151 24 T CB 1.304 70.179 68.868 0.011 0.000 0.946 24 T HN 0.768 nan 8.240 nan 0.000 0.542 25 A N 4.577 127.439 122.820 0.071 0.000 1.881 25 A HA -0.260 4.072 4.320 0.019 0.000 0.219 25 A C 2.314 179.945 177.584 0.078 0.000 1.215 25 A CA 2.055 54.153 52.037 0.103 0.000 0.648 25 A CB -0.779 18.303 19.000 0.137 0.000 0.832 25 A HN 0.800 nan 8.150 nan 0.000 0.455 26 N N -0.520 118.215 118.700 0.058 0.000 2.061 26 N HA -0.214 4.538 4.740 0.019 0.000 0.193 26 N C 1.871 177.416 175.510 0.058 0.000 1.030 26 N CA 1.747 54.825 53.050 0.046 0.000 0.856 26 N CB -0.587 37.917 38.487 0.029 0.000 1.023 26 N HN 0.799 nan 8.380 nan 0.000 0.424 27 Q N 0.555 120.390 119.800 0.058 0.000 2.079 27 Q HA -0.044 4.308 4.340 0.019 0.000 0.200 27 Q C 1.777 177.847 176.000 0.117 0.000 0.974 27 Q CA 1.051 56.899 55.803 0.076 0.000 0.840 27 Q CB 0.116 28.881 28.738 0.044 0.000 0.898 27 Q HN 0.115 nan 8.270 nan 0.000 0.430 28 V N 1.264 121.228 119.914 0.084 0.000 2.343 28 V HA -0.262 3.869 4.120 0.019 0.000 0.247 28 V C 2.365 178.561 176.094 0.170 0.000 1.051 28 V CA 2.088 64.454 62.300 0.110 0.000 1.036 28 V CB -0.569 31.270 31.823 0.025 0.000 0.654 28 V HN 0.371 nan 8.190 nan 0.000 0.451 29 K N -0.681 119.794 120.400 0.125 0.000 2.032 29 K HA -0.219 4.113 4.320 0.019 0.000 0.209 29 K C 2.263 178.954 176.600 0.151 0.000 1.048 29 K CA 2.160 58.520 56.287 0.121 0.000 0.927 29 K CB -0.385 32.160 32.500 0.074 0.000 0.712 29 K HN 0.532 nan 8.250 nan 0.000 0.441 30 C N -0.043 119.337 119.300 0.133 0.000 2.436 30 C HA -0.135 4.337 4.460 0.019 0.000 0.277 30 C C 2.445 177.571 174.990 0.227 0.000 1.241 30 C CA 0.684 59.793 59.018 0.152 0.000 1.721 30 C CB -1.076 26.732 27.740 0.113 0.000 2.043 30 C HN 0.560 nan 8.230 nan 0.000 0.472 31 Y N 1.702 122.069 120.300 0.112 0.000 2.040 31 Y HA -0.299 4.265 4.550 0.023 0.000 0.275 31 Y C 2.879 178.858 175.900 0.132 0.000 1.171 31 Y CA 2.380 60.547 58.100 0.111 0.000 1.123 31 Y CB -0.532 37.977 38.460 0.081 0.000 0.963 31 Y HN 0.172 nan 8.280 nan 0.000 0.493 32 R N -0.926 119.698 120.500 0.206 0.000 2.081 32 R HA -0.210 4.141 4.340 0.019 0.000 0.235 32 R C 2.346 178.699 176.300 0.089 0.000 1.131 32 R CA 1.720 57.884 56.100 0.106 0.000 0.960 32 R CB -0.767 29.619 30.300 0.142 0.000 0.856 32 R HN 0.468 nan 8.270 nan 0.000 0.436 33 F N 1.133 121.096 119.950 0.021 0.000 2.134 33 F HA -0.173 4.365 4.527 0.018 0.000 0.299 33 F C 2.624 178.430 175.800 0.010 0.000 1.097 33 F CA 1.727 59.740 58.000 0.022 0.000 1.264 33 F CB -0.080 38.941 39.000 0.034 0.000 1.001 33 F HN -0.066 nan 8.300 nan 0.000 0.479 34 R N -0.473 120.122 120.500 0.158 0.000 2.062 34 R HA -0.090 4.261 4.340 0.019 0.000 0.229 34 R C 2.215 178.519 176.300 0.007 0.000 1.128 34 R CA 1.459 57.606 56.100 0.079 0.000 0.960 34 R CB -0.616 29.735 30.300 0.085 0.000 0.855 34 R HN 0.218 nan 8.270 nan 0.000 0.432 35 V N 1.527 121.386 119.914 -0.092 0.000 2.343 35 V HA -0.271 3.861 4.120 0.019 0.000 0.247 35 V C 2.356 178.482 176.094 0.055 0.000 1.051 35 V CA 1.886 64.166 62.300 -0.033 0.000 1.036 35 V CB -0.435 31.203 31.823 -0.309 0.000 0.654 35 V HN 0.380 nan 8.190 nan 0.000 0.451 36 K N -0.287 120.112 120.400 -0.002 0.000 2.160 36 K HA -0.248 4.083 4.320 0.019 0.000 0.206 36 K C 2.160 178.740 176.600 -0.034 0.000 1.047 36 K CA 1.563 57.864 56.287 0.022 0.000 0.930 36 K CB -0.080 32.401 32.500 -0.032 0.000 0.720 36 K HN 0.447 nan 8.250 nan 0.000 0.450 37 K N 0.113 120.462 120.400 -0.084 0.000 1.965 37 K HA -0.167 4.164 4.320 0.019 0.000 0.218 37 K C 1.783 178.312 176.600 -0.118 0.000 1.048 37 K CA 2.254 58.481 56.287 -0.100 0.000 0.960 37 K CB -0.190 32.253 32.500 -0.094 0.000 0.732 37 K HN 0.160 nan 8.250 nan 0.000 0.444 38 N N -0.897 117.679 118.700 -0.208 0.000 2.415 38 N HA -0.004 4.747 4.740 0.019 0.000 0.174 38 N C 0.318 175.579 175.510 -0.414 0.000 1.048 38 N CA 0.402 53.239 53.050 -0.355 0.000 0.895 38 N CB 0.482 38.647 38.487 -0.537 0.000 1.036 38 N HN 0.208 nan 8.380 nan 0.000 0.449 39 H N 0.001 119.099 119.070 0.046 0.000 2.577 39 H HA 0.268 4.835 4.556 0.020 0.000 0.306 39 H C 1.026 176.231 175.328 -0.205 0.000 1.109 39 H CA -0.051 55.947 56.048 -0.084 0.000 1.063 39 H CB 0.550 30.278 29.762 -0.056 0.000 1.535 39 H HN 0.059 nan 8.280 nan 0.000 0.532 40 R N 1.343 121.739 120.500 -0.175 0.000 2.075 40 R HA -0.096 4.256 4.340 0.019 0.000 0.232 40 R C 1.764 177.668 176.300 -0.659 0.000 1.126 40 R CA 0.930 56.788 56.100 -0.404 0.000 0.963 40 R CB -0.347 29.812 30.300 -0.234 0.000 0.858 40 R HN 0.592 nan 8.270 nan 0.000 0.435 41 H N -0.827 118.061 119.070 -0.303 0.000 2.568 41 H HA 0.069 4.637 4.556 0.020 0.000 0.281 41 H C 0.665 175.869 175.328 -0.206 0.000 1.028 41 H CA 0.356 56.254 56.048 -0.250 0.000 1.199 41 H CB 0.001 29.648 29.762 -0.192 0.000 1.352 41 H HN -0.061 nan 8.280 nan 0.000 0.605 42 R N 0.390 120.422 120.500 -0.780 0.000 2.297 42 R HA 0.075 4.427 4.340 0.019 0.000 0.197 42 R C -0.163 176.078 176.300 -0.097 0.000 0.943 42 R CA 0.182 56.030 56.100 -0.420 0.000 1.038 42 R CB -0.115 30.009 30.300 -0.294 0.000 0.957 42 R HN 0.537 nan 8.270 nan 0.000 0.484 43 Y N -3.587 116.658 120.300 -0.091 0.000 2.655 43 Y HA 0.472 5.035 4.550 0.021 0.000 0.336 43 Y C 0.527 176.448 175.900 0.035 0.000 1.154 43 Y CA -1.170 56.954 58.100 0.040 0.000 1.055 43 Y CB 0.830 39.324 38.460 0.057 0.000 1.295 43 Y HN -0.284 nan 8.280 nan 0.000 0.465 44 E N 0.490 120.813 120.200 0.205 0.000 2.176 44 E HA 0.215 4.577 4.350 0.019 0.000 0.194 44 E C -0.569 176.182 176.600 0.252 0.000 0.947 44 E CA -0.081 56.391 56.400 0.120 0.000 0.960 44 E CB 0.265 30.030 29.700 0.108 0.000 1.002 44 E HN 0.525 nan 8.360 nan 0.000 0.479 45 N N -0.027 118.828 118.700 0.258 0.000 2.328 45 N HA 0.422 5.173 4.740 0.019 0.000 0.299 45 N C -0.767 174.830 175.510 0.145 0.000 1.179 45 N CA -0.439 52.733 53.050 0.203 0.000 0.793 45 N CB 2.098 40.645 38.487 0.099 0.000 1.366 45 N HN 0.293 nan 8.380 nan 0.000 0.493 46 C N -2.015 117.307 119.300 0.036 0.000 3.336 46 C HA 0.781 5.252 4.460 0.019 0.000 0.339 46 C C 0.963 175.941 174.990 -0.020 0.000 1.468 46 C CA -0.760 58.229 59.018 -0.049 0.000 1.287 46 C CB 0.833 28.415 27.740 -0.265 0.000 1.682 46 C HN 0.795 nan 8.230 nan 0.000 0.451 47 T N -0.121 114.443 114.554 0.017 0.000 2.994 47 T HA 0.633 4.994 4.350 0.019 0.000 0.322 47 T C 0.764 175.488 174.700 0.040 0.000 1.199 47 T CA 0.759 62.886 62.100 0.045 0.000 0.945 47 T CB -0.214 68.765 68.868 0.185 0.000 1.754 47 T HN 1.364 nan 8.240 nan 0.000 0.571 48 T N -0.467 114.132 114.554 0.076 0.000 3.133 48 T HA 0.485 4.846 4.350 0.019 0.000 0.329 48 T C 0.452 175.211 174.700 0.098 0.000 1.248 48 T CA -0.294 61.848 62.100 0.070 0.000 0.933 48 T CB -0.589 68.314 68.868 0.060 0.000 1.943 48 T HN 0.942 nan 8.240 nan 0.000 0.572 49 T N 0.190 114.762 114.554 0.030 0.000 2.875 49 T HA 0.612 4.973 4.350 0.019 0.000 0.284 49 T C -0.482 174.133 174.700 -0.142 0.000 0.995 49 T CA -1.011 61.016 62.100 -0.121 0.000 1.060 49 T CB 0.734 69.492 68.868 -0.183 0.000 0.967 49 T HN 0.876 nan 8.240 nan 0.000 0.476 50 W N 0.723 121.686 121.300 -0.560 0.000 3.039 50 W HA 0.780 5.448 4.660 0.014 0.000 0.354 50 W C -2.427 173.523 176.519 -0.949 0.000 1.206 50 W CA -2.000 54.967 57.345 -0.631 0.000 1.134 50 W CB 0.432 29.742 29.460 -0.251 0.000 1.493 50 W HN 0.518 nan 8.180 nan 0.000 0.591 51 F N 0.178 120.259 119.950 0.219 0.000 2.599 51 F HA 0.597 5.130 4.527 0.010 0.000 0.311 51 F C 0.069 175.970 175.800 0.169 0.000 1.076 51 F CA -0.936 57.099 58.000 0.057 0.000 0.937 51 F CB 2.198 41.233 39.000 0.059 0.000 1.282 51 F HN 0.021 nan 8.300 nan 0.000 0.460 52 T N 2.060 116.759 114.554 0.242 0.000 2.856 52 T HA 0.602 4.963 4.350 0.019 0.000 0.283 52 T C -0.659 174.137 174.700 0.160 0.000 1.008 52 T CA -0.726 61.503 62.100 0.214 0.000 0.997 52 T CB 1.696 70.650 68.868 0.143 0.000 0.992 52 T HN 0.552 nan 8.240 nan 0.000 0.454 53 V N 0.750 120.744 119.914 0.132 0.000 2.785 53 V HA 0.919 5.050 4.120 0.019 0.000 0.300 53 V C 0.421 176.552 176.094 0.063 0.000 1.062 53 V CA -0.982 61.370 62.300 0.085 0.000 1.029 53 V CB 0.510 32.376 31.823 0.071 0.000 1.024 53 V HN 1.047 nan 8.190 nan 0.000 0.477 54 A N 2.274 125.120 122.820 0.043 0.000 2.240 54 A HA 0.428 4.760 4.320 0.019 0.000 0.292 54 A C 0.908 178.509 177.584 0.028 0.000 1.121 54 A CA 0.168 52.225 52.037 0.033 0.000 0.851 54 A CB 0.705 19.719 19.000 0.024 0.000 1.167 54 A HN 1.045 nan 8.150 nan 0.000 0.503 55 D N -1.011 119.402 120.400 0.023 0.000 2.278 55 D HA -0.064 4.588 4.640 0.019 0.000 0.228 55 D C 1.250 177.559 176.300 0.015 0.000 1.020 55 D CA 0.903 54.915 54.000 0.019 0.000 0.922 55 D CB 0.153 40.964 40.800 0.018 0.000 1.051 55 D HN 0.612 nan 8.370 nan 0.000 0.452 56 N N -0.278 118.429 118.700 0.013 0.000 2.305 56 N HA 0.024 4.776 4.740 0.019 0.000 0.179 56 N C 0.975 176.489 175.510 0.008 0.000 1.019 56 N CA 0.201 53.257 53.050 0.010 0.000 0.869 56 N CB 0.554 39.046 38.487 0.009 0.000 1.000 56 N HN 0.060 nan 8.380 nan 0.000 0.431 57 G N -0.112 108.692 108.800 0.007 0.000 2.569 57 G HA2 0.355 4.327 3.960 0.019 0.000 0.249 57 G HA3 0.355 4.327 3.960 0.019 0.000 0.249 57 G C 0.302 175.205 174.900 0.004 0.000 1.216 57 G CA -0.221 44.882 45.100 0.005 0.000 0.845 57 G HN 0.233 nan 8.290 nan 0.000 0.568 58 A N 0.808 123.628 122.820 0.001 0.000 2.305 58 A HA 0.249 4.580 4.320 0.019 0.000 0.236 58 A C 0.817 178.398 177.584 -0.005 0.000 1.392 58 A CA 0.350 52.385 52.037 -0.002 0.000 1.205 58 A CB -0.365 18.632 19.000 -0.005 0.000 0.881 58 A HN 0.480 nan 8.150 nan 0.000 0.558 59 E N -0.214 119.986 120.200 0.000 0.000 2.222 59 E HA 0.610 4.972 4.350 0.019 0.000 0.267 59 E C -0.210 176.394 176.600 0.007 0.000 0.963 59 E CA -0.500 55.900 56.400 -0.001 0.000 0.837 59 E CB 1.375 31.076 29.700 0.001 0.000 1.183 59 E HN 0.355 nan 8.360 nan 0.000 0.403 60 R N 0.486 120.987 120.500 0.002 0.000 3.112 60 R HA 0.382 4.733 4.340 0.019 0.000 0.227 60 R C -0.723 175.597 176.300 0.033 0.000 1.519 60 R CA -0.746 55.368 56.100 0.023 0.000 1.051 60 R CB 0.190 30.481 30.300 -0.014 0.000 1.652 60 R HN 0.184 nan 8.270 nan 0.000 0.517 61 Q N -0.524 119.321 119.800 0.074 0.000 2.278 61 Q HA 0.401 4.752 4.340 0.019 0.000 0.257 61 Q C 0.858 176.919 176.000 0.102 0.000 0.928 61 Q CA 0.257 56.107 55.803 0.079 0.000 0.932 61 Q CB 1.642 30.430 28.738 0.082 0.000 1.221 61 Q HN 0.827 nan 8.270 nan 0.000 0.434 62 G N 2.173 110.996 108.800 0.039 0.000 2.421 62 G HA2 -0.146 3.826 3.960 0.019 0.000 0.217 62 G HA3 -0.146 3.826 3.960 0.019 0.000 0.217 62 G C 0.056 175.032 174.900 0.128 0.000 1.143 62 G CA 0.118 45.218 45.100 0.000 0.000 0.784 62 G HN 0.490 nan 8.290 nan 0.000 0.541 63 Q N 0.389 120.266 119.800 0.128 0.000 2.315 63 Q HA 0.478 4.830 4.340 0.019 0.000 0.289 63 Q C 0.192 176.285 176.000 0.156 0.000 1.044 63 Q CA 0.247 56.117 55.803 0.112 0.000 0.920 63 Q CB 1.005 29.756 28.738 0.022 0.000 1.214 63 Q HN 0.252 nan 8.270 nan 0.000 0.392 64 A N 3.214 126.064 122.820 0.050 0.000 2.310 64 A HA 0.190 4.522 4.320 0.019 0.000 0.300 64 A C -0.361 177.020 177.584 -0.338 0.000 1.269 64 A CA -0.415 51.504 52.037 -0.198 0.000 0.909 64 A CB 0.087 19.027 19.000 -0.100 0.000 1.144 64 A HN 0.697 nan 8.150 nan 0.000 0.540 65 Q N 3.278 122.717 119.800 -0.601 0.000 2.490 65 Q HA 0.440 4.791 4.340 0.019 0.000 0.226 65 Q C -0.284 175.185 176.000 -0.884 0.000 1.132 65 Q CA -0.293 55.072 55.803 -0.730 0.000 0.928 65 Q CB -0.022 28.126 28.738 -0.985 0.000 1.299 65 Q HN 0.796 nan 8.270 nan 0.000 0.528 66 I N 0.452 120.770 120.570 -0.421 0.000 2.532 66 I HA 0.468 4.650 4.170 0.019 0.000 0.292 66 I C -0.975 175.114 176.117 -0.047 0.000 1.014 66 I CA -0.950 60.229 61.300 -0.202 0.000 1.340 66 I CB 0.975 38.931 38.000 -0.074 0.000 1.422 66 I HN 0.452 nan 8.210 nan 0.000 0.528 67 L N 6.537 127.855 121.223 0.158 0.000 2.356 67 L HA 0.630 4.981 4.340 0.019 0.000 0.277 67 L C -1.118 175.828 176.870 0.126 0.000 0.996 67 L CA -0.518 54.454 54.840 0.221 0.000 0.822 67 L CB 1.561 43.843 42.059 0.373 0.000 1.256 67 L HN 0.671 nan 8.230 nan 0.000 0.413 68 I N 3.871 124.510 120.570 0.115 0.000 2.439 68 I HA 0.285 4.467 4.170 0.019 0.000 0.285 68 I C -0.380 175.724 176.117 -0.022 0.000 1.021 68 I CA -0.404 60.932 61.300 0.060 0.000 1.091 68 I CB 2.293 40.356 38.000 0.105 0.000 1.242 68 I HN 0.583 nan 8.210 nan 0.000 0.439 69 T N 4.066 118.612 114.554 -0.014 0.000 2.801 69 T HA 0.589 4.951 4.350 0.019 0.000 0.306 69 T C -0.602 174.075 174.700 -0.039 0.000 1.020 69 T CA -0.572 61.467 62.100 -0.102 0.000 0.948 69 T CB 0.029 68.895 68.868 -0.004 0.000 0.962 69 T HN 0.263 nan 8.240 nan 0.000 0.465 70 F N 0.483 120.502 119.950 0.115 0.000 2.480 70 F HA 0.818 5.356 4.527 0.019 0.000 0.329 70 F C 1.005 176.847 175.800 0.070 0.000 1.091 70 F CA -1.652 56.394 58.000 0.077 0.000 0.972 70 F CB 0.913 39.939 39.000 0.045 0.000 1.150 70 F HN 0.484 nan 8.300 nan 0.000 0.467 71 G N 0.712 109.665 108.800 0.255 0.000 2.394 71 G HA2 -0.050 3.921 3.960 0.019 0.000 0.215 71 G HA3 -0.050 3.921 3.960 0.019 0.000 0.215 71 G C 0.195 175.237 174.900 0.237 0.000 1.165 71 G CA 0.168 45.386 45.100 0.197 0.000 0.784 71 G HN 0.580 nan 8.290 nan 0.000 0.535 72 S N 2.093 117.921 115.700 0.213 0.000 2.510 72 S HA 0.275 4.756 4.470 0.019 0.000 0.279 72 S C -1.165 173.469 174.600 0.057 0.000 1.284 72 S CA -0.818 57.444 58.200 0.103 0.000 1.059 72 S CB 1.894 65.110 63.200 0.025 0.000 0.901 72 S HN 0.206 nan 8.310 nan 0.000 0.491 73 P HA -0.003 nan 4.420 nan 0.000 0.229 73 P C 0.911 178.156 177.300 -0.092 0.000 1.160 73 P CA 0.566 63.654 63.100 -0.021 0.000 0.777 73 P CB 0.037 31.759 31.700 0.038 0.000 0.814 74 S N 0.454 116.117 115.700 -0.062 0.000 2.399 74 S HA -0.180 4.301 4.470 0.019 0.000 0.231 74 S C 2.059 176.596 174.600 -0.104 0.000 1.022 74 S CA 1.157 59.325 58.200 -0.053 0.000 0.983 74 S CB -0.713 62.474 63.200 -0.022 0.000 0.803 74 S HN 0.323 nan 8.310 nan 0.000 0.480 75 Q N 0.727 120.397 119.800 -0.215 0.000 2.079 75 Q HA -0.043 4.308 4.340 0.019 0.000 0.200 75 Q C 2.425 178.155 176.000 -0.450 0.000 0.974 75 Q CA 1.130 56.733 55.803 -0.334 0.000 0.840 75 Q CB -0.147 28.372 28.738 -0.365 0.000 0.898 75 Q HN 0.431 nan 8.270 nan 0.000 0.430 76 R N 0.374 120.489 120.500 -0.643 0.000 2.092 76 R HA -0.181 4.171 4.340 0.019 0.000 0.231 76 R C 2.094 178.410 176.300 0.026 0.000 1.119 76 R CA 1.623 57.504 56.100 -0.365 0.000 0.970 76 R CB 0.094 30.171 30.300 -0.372 0.000 0.864 76 R HN 0.236 nan 8.270 nan 0.000 0.440 77 Q N -0.380 119.413 119.800 -0.012 0.000 2.226 77 Q HA -0.042 4.309 4.340 0.019 0.000 0.199 77 Q C 0.983 177.041 176.000 0.096 0.000 0.945 77 Q CA 1.034 56.864 55.803 0.045 0.000 0.861 77 Q CB 0.534 29.282 28.738 0.017 0.000 0.953 77 Q HN 0.302 nan 8.270 nan 0.000 0.490 78 D N 0.272 120.736 120.400 0.107 0.000 2.378 78 D HA -0.107 4.544 4.640 0.019 0.000 0.227 78 D C 1.294 177.787 176.300 0.321 0.000 1.012 78 D CA 0.146 54.269 54.000 0.205 0.000 0.905 78 D CB 0.055 40.975 40.800 0.199 0.000 0.895 78 D HN 0.207 nan 8.370 nan 0.000 0.532 79 F N 1.902 121.884 119.950 0.052 0.000 2.045 79 F HA -0.258 4.279 4.527 0.017 0.000 0.297 79 F C 2.063 177.903 175.800 0.066 0.000 1.114 79 F CA 1.118 59.145 58.000 0.046 0.000 1.207 79 F CB -0.798 38.192 39.000 -0.016 0.000 0.964 79 F HN -0.047 nan 8.300 nan 0.000 0.486 80 L N 0.086 121.399 121.223 0.150 0.000 2.275 80 L HA -0.169 4.182 4.340 0.019 0.000 0.215 80 L C 2.272 179.159 176.870 0.029 0.000 1.119 80 L CA 1.476 56.311 54.840 -0.009 0.000 0.790 80 L CB -0.642 41.373 42.059 -0.073 0.000 0.919 80 L HN 0.073 nan 8.230 nan 0.000 0.443 81 K N -1.765 118.679 120.400 0.072 0.000 1.991 81 K HA -0.066 4.265 4.320 0.019 0.000 0.207 81 K C 2.109 178.662 176.600 -0.078 0.000 1.045 81 K CA 1.291 57.560 56.287 -0.030 0.000 0.937 81 K CB -0.245 32.213 32.500 -0.069 0.000 0.720 81 K HN 0.366 nan 8.250 nan 0.000 0.438 82 H N -1.204 117.958 119.070 0.153 0.000 2.355 82 H HA 0.083 4.650 4.556 0.019 0.000 0.303 82 H C 0.137 175.536 175.328 0.119 0.000 1.061 82 H CA 0.965 57.148 56.048 0.224 0.000 1.368 82 H CB 0.526 30.510 29.762 0.370 0.000 1.412 82 H HN -0.065 nan 8.280 nan 0.000 0.523 83 V N 4.082 124.089 119.914 0.154 0.000 2.443 83 V HA 0.244 4.375 4.120 0.019 0.000 0.272 83 V C -2.577 173.592 176.094 0.126 0.000 1.002 83 V CA -1.997 60.263 62.300 -0.067 0.000 0.840 83 V CB 1.734 33.294 31.823 -0.439 0.000 1.042 83 V HN 0.007 nan 8.190 nan 0.000 0.446 84 P HA 0.125 nan 4.420 nan 0.000 0.271 84 P C -0.321 176.949 177.300 -0.049 0.000 1.216 84 P CA -0.284 62.782 63.100 -0.056 0.000 0.776 84 P CB 1.287 32.961 31.700 -0.043 0.000 0.881 85 L N 6.246 127.353 121.223 -0.194 0.000 2.410 85 L HA 0.290 4.642 4.340 0.019 0.000 0.273 85 L C -2.044 174.795 176.870 -0.051 0.000 1.152 85 L CA -1.405 53.351 54.840 -0.140 0.000 0.855 85 L CB -0.665 41.201 42.059 -0.321 0.000 1.129 85 L HN 0.312 nan 8.230 nan 0.000 0.463 86 P HA 0.294 nan 4.420 nan 0.000 0.274 86 P C -2.568 174.714 177.300 -0.030 0.000 1.231 86 P CA -0.952 62.154 63.100 0.010 0.000 0.790 86 P CB -0.052 31.683 31.700 0.059 0.000 0.951 87 P HA 0.132 nan 4.420 nan 0.000 0.274 87 P C 0.669 177.953 177.300 -0.027 0.000 1.246 87 P CA 0.286 63.368 63.100 -0.031 0.000 0.795 87 P CB 0.583 32.270 31.700 -0.022 0.000 1.006 88 G N -0.252 108.530 108.800 -0.029 0.000 2.308 88 G HA2 -0.182 3.790 3.960 0.019 0.000 0.221 88 G HA3 -0.182 3.790 3.960 0.019 0.000 0.221 88 G C 0.337 175.216 174.900 -0.036 0.000 1.032 88 G CA 0.403 45.489 45.100 -0.025 0.000 0.623 88 G HN 0.775 nan 8.290 nan 0.000 0.506 89 M N -0.111 119.455 119.600 -0.056 0.000 2.613 89 M HA 0.723 5.214 4.480 0.019 0.000 0.301 89 M C -0.705 175.555 176.300 -0.066 0.000 1.205 89 M CA -0.603 54.654 55.300 -0.072 0.000 0.950 89 M CB 1.386 33.912 32.600 -0.122 0.000 1.585 89 M HN 0.051 nan 8.290 nan 0.000 0.490 90 N N 1.085 119.751 118.700 -0.056 0.000 2.321 90 N HA 0.717 5.468 4.740 0.019 0.000 0.290 90 N C -1.352 174.141 175.510 -0.029 0.000 1.212 90 N CA -0.530 52.495 53.050 -0.043 0.000 0.767 90 N CB 3.144 41.616 38.487 -0.025 0.000 1.494 90 N HN 0.827 nan 8.380 nan 0.000 0.479 91 I N -1.738 118.827 120.570 -0.010 0.000 2.569 91 I HA 0.635 4.816 4.170 0.019 0.000 0.296 91 I C -0.586 175.550 176.117 0.033 0.000 1.028 91 I CA -0.583 60.741 61.300 0.040 0.000 1.082 91 I CB 2.073 40.134 38.000 0.101 0.000 1.264 91 I HN 0.125 nan 8.210 nan 0.000 0.429 92 S N 3.102 118.838 115.700 0.060 0.000 2.677 92 S HA 0.614 5.096 4.470 0.019 0.000 0.283 92 S C -0.122 174.404 174.600 -0.122 0.000 1.159 92 S CA -0.674 57.491 58.200 -0.058 0.000 1.001 92 S CB 1.777 64.959 63.200 -0.030 0.000 1.032 92 S HN 1.037 nan 8.310 nan 0.000 0.487 93 G N 2.339 110.982 108.800 -0.261 0.000 2.356 93 G HA2 0.573 4.545 3.960 0.019 0.000 0.300 93 G HA3 0.573 4.545 3.960 0.019 0.000 0.300 93 G C -0.885 173.661 174.900 -0.591 0.000 1.107 93 G CA -0.165 44.791 45.100 -0.240 0.000 0.960 93 G HN 0.475 nan 8.290 nan 0.000 0.418 94 F N 0.994 120.586 119.950 -0.596 0.000 2.443 94 F HA 0.419 4.958 4.527 0.020 0.000 0.335 94 F C 0.835 176.250 175.800 -0.642 0.000 1.104 94 F CA -0.517 57.036 58.000 -0.745 0.000 1.013 94 F CB 2.564 40.782 39.000 -1.303 0.000 1.136 94 F HN 0.203 nan 8.300 nan 0.000 0.470 95 T N 2.769 117.243 114.554 -0.134 0.000 2.767 95 T HA 0.594 4.955 4.350 0.019 0.000 0.288 95 T C -0.249 174.510 174.700 0.098 0.000 0.963 95 T CA -0.557 61.536 62.100 -0.012 0.000 1.019 95 T CB 1.058 69.928 68.868 0.003 0.000 0.923 95 T HN 0.658 nan 8.240 nan 0.000 0.468 96 A N 3.096 126.022 122.820 0.178 0.000 2.253 96 A HA 0.590 4.922 4.320 0.019 0.000 0.316 96 A C 0.346 178.017 177.584 0.146 0.000 1.327 96 A CA -0.625 51.564 52.037 0.253 0.000 0.917 96 A CB 0.317 19.511 19.000 0.324 0.000 1.162 96 A HN 0.663 nan 8.150 nan 0.000 0.535 97 S N 2.727 118.502 115.700 0.125 0.000 2.410 97 S HA 0.318 4.799 4.470 0.019 0.000 0.304 97 S C -0.025 174.626 174.600 0.085 0.000 1.095 97 S CA -0.356 57.898 58.200 0.090 0.000 1.089 97 S CB 0.480 63.726 63.200 0.076 0.000 0.968 97 S HN 0.707 nan 8.310 nan 0.000 0.480 98 L N 3.342 124.608 121.223 0.073 0.000 2.462 98 L HA 0.126 4.478 4.340 0.019 0.000 0.272 98 L C 0.770 177.701 176.870 0.102 0.000 1.166 98 L CA 0.233 55.115 54.840 0.071 0.000 0.880 98 L CB 0.704 42.791 42.059 0.047 0.000 1.142 98 L HN 0.654 nan 8.230 nan 0.000 0.473 99 D N 2.736 123.233 120.400 0.162 0.000 2.324 99 D HA 0.066 4.718 4.640 0.019 0.000 0.212 99 D C 0.484 176.866 176.300 0.136 0.000 0.984 99 D CA 0.201 54.280 54.000 0.132 0.000 0.885 99 D CB 0.263 41.141 40.800 0.129 0.000 0.996 99 D HN 0.331 nan 8.370 nan 0.000 0.505 100 F N 0.000 119.937 119.950 -0.021 0.000 2.286 100 F HA 0.000 4.537 4.527 0.017 0.000 0.279 100 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 100 F CB 0.000 38.983 39.000 -0.027 0.000 1.145 100 F HN 0.000 nan 8.300 nan 0.000 0.574