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 1yl4_1_T DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 0.000 177.261 177.300 -0.066 0.000 1.155 2 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 2 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 3 K N 1.544 121.891 120.400 -0.089 0.000 3.006 3 K HA -0.035 4.285 4.320 -0.000 0.000 0.243 3 K C 0.704 177.183 176.600 -0.202 0.000 0.945 3 K CA -0.080 56.117 56.287 -0.150 0.000 1.101 3 K CB -0.146 32.257 32.500 -0.162 0.000 1.096 3 K HN 0.195 nan 8.250 nan 0.000 0.281 4 K N 0.606 120.924 120.400 -0.136 0.000 2.579 4 K HA -0.193 4.127 4.320 -0.000 0.000 0.267 4 K C -0.532 175.967 176.600 -0.169 0.000 1.011 4 K CA 0.732 56.955 56.287 -0.107 0.000 1.078 4 K CB 0.276 32.754 32.500 -0.037 0.000 0.782 4 K HN 0.067 nan 8.250 nan 0.000 0.468 5 V N 3.877 123.735 119.914 -0.094 0.000 3.181 5 V HA 0.652 4.772 4.120 -0.000 0.000 0.308 5 V C -0.670 175.403 176.094 -0.035 0.000 1.214 5 V CA -0.887 61.367 62.300 -0.078 0.000 1.053 5 V CB 1.870 33.646 31.823 -0.078 0.000 1.069 5 V HN 0.700 nan 8.190 nan 0.000 0.441 6 L N 0.016 121.225 121.223 -0.023 0.000 2.630 6 L HA 0.883 5.223 4.340 -0.000 0.000 0.249 6 L C -0.338 176.515 176.870 -0.028 0.000 1.130 6 L CA -0.314 54.501 54.840 -0.043 0.000 0.987 6 L CB 1.954 43.952 42.059 -0.100 0.000 1.575 6 L HN 0.724 nan 8.230 nan 0.000 0.386 7 T N -1.490 113.044 114.554 -0.032 0.000 2.821 7 T HA 0.815 5.165 4.350 -0.000 0.000 0.306 7 T C -0.634 174.056 174.700 -0.017 0.000 1.313 7 T CA -0.071 62.021 62.100 -0.014 0.000 1.012 7 T CB 2.243 71.111 68.868 -0.001 0.000 1.298 7 T HN 1.081 nan 8.240 nan 0.000 0.502 8 G N 0.103 108.900 108.800 -0.004 0.000 2.498 8 G HA2 0.484 4.444 3.960 -0.000 0.000 0.181 8 G HA3 0.484 4.444 3.960 -0.000 0.000 0.181 8 G C -1.747 173.154 174.900 0.002 0.000 1.169 8 G CA 0.114 45.211 45.100 -0.004 0.000 0.992 8 G HN 1.115 nan 8.290 nan 0.000 0.490 9 V N -0.588 119.320 119.914 -0.010 0.000 2.769 9 V HA 0.739 4.859 4.120 -0.000 0.000 0.312 9 V C 0.479 176.553 176.094 -0.033 0.000 1.061 9 V CA -1.136 61.156 62.300 -0.012 0.000 0.931 9 V CB 1.480 33.294 31.823 -0.015 0.000 1.010 9 V HN 0.839 nan 8.190 nan 0.000 0.433 10 V N 3.982 123.890 119.914 -0.009 0.000 2.458 10 V HA 0.065 4.185 4.120 -0.000 0.000 0.287 10 V C 1.144 177.200 176.094 -0.065 0.000 1.009 10 V CA 0.790 63.081 62.300 -0.015 0.000 1.091 10 V CB 0.979 32.820 31.823 0.029 0.000 0.960 10 V HN 1.026 nan 8.190 nan 0.000 0.476 11 V N 2.071 121.909 119.914 -0.126 0.000 3.214 11 V HA 0.646 4.766 4.120 -0.000 0.000 0.330 11 V C 0.256 176.244 176.094 -0.176 0.000 1.403 11 V CA 0.750 62.904 62.300 -0.242 0.000 1.143 11 V CB 0.011 31.558 31.823 -0.461 0.000 1.098 11 V HN 0.891 nan 8.190 nan 0.000 0.463 12 S N 0.233 115.885 115.700 -0.081 0.000 2.596 12 S HA 0.209 4.679 4.470 -0.000 0.000 0.274 12 S C -1.056 173.539 174.600 -0.008 0.000 1.028 12 S CA 0.325 58.502 58.200 -0.037 0.000 1.012 12 S CB 0.674 63.848 63.200 -0.044 0.000 1.261 12 S HN 0.782 nan 8.310 nan 0.000 0.465 13 D N -0.789 119.614 120.400 0.004 0.000 2.148 13 D HA 0.049 4.689 4.640 -0.000 0.000 0.577 13 D C 0.928 177.239 176.300 0.019 0.000 0.879 13 D CA -0.071 53.941 54.000 0.020 0.000 1.108 13 D CB -0.665 40.153 40.800 0.031 0.000 1.442 13 D HN 0.447 nan 8.370 nan 0.000 0.437 14 K N 0.682 121.090 120.400 0.013 0.000 2.128 14 K HA -0.192 4.128 4.320 -0.000 0.000 0.220 14 K C 1.180 177.788 176.600 0.013 0.000 1.049 14 K CA 1.707 58.002 56.287 0.013 0.000 0.948 14 K CB -0.538 31.968 32.500 0.011 0.000 0.742 14 K HN 0.320 nan 8.250 nan 0.000 0.465 15 M N 1.327 120.933 119.600 0.010 0.000 2.245 15 M HA 0.007 4.487 4.480 -0.000 0.000 0.330 15 M C 0.182 176.493 176.300 0.019 0.000 1.098 15 M CA 0.316 55.622 55.300 0.009 0.000 1.172 15 M CB 0.435 33.036 32.600 0.002 0.000 1.467 15 M HN 0.054 nan 8.290 nan 0.000 0.454 16 Q N 2.670 122.478 119.800 0.014 0.000 2.381 16 Q HA 0.030 4.370 4.340 -0.000 0.000 0.243 16 Q C -0.315 175.705 176.000 0.032 0.000 1.154 16 Q CA 0.031 55.847 55.803 0.021 0.000 0.899 16 Q CB 0.296 29.041 28.738 0.011 0.000 1.396 16 Q HN 0.461 nan 8.270 nan 0.000 0.485 17 K N -1.111 119.328 120.400 0.065 0.000 3.553 17 K HA -0.124 4.196 4.320 -0.000 0.000 0.303 17 K C -0.342 176.356 176.600 0.165 0.000 1.327 17 K CA 1.156 57.523 56.287 0.132 0.000 0.983 17 K CB -2.298 30.292 32.500 0.151 0.000 1.275 17 K HN 0.615 nan 8.250 nan 0.000 0.453 18 T N 0.573 115.174 114.554 0.077 0.000 2.934 18 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 18 T C 0.378 175.102 174.700 0.041 0.000 1.005 18 T CA -0.347 61.786 62.100 0.056 0.000 1.041 18 T CB 2.402 71.276 68.868 0.010 0.000 1.042 18 T HN 0.158 nan 8.240 nan 0.000 0.505 19 V N -0.846 119.082 119.914 0.023 0.000 2.711 19 V HA 0.639 4.759 4.120 -0.000 0.000 0.304 19 V C -0.001 176.081 176.094 -0.019 0.000 1.097 19 V CA -1.250 61.049 62.300 -0.002 0.000 0.906 19 V CB 1.067 32.880 31.823 -0.018 0.000 1.015 19 V HN 1.055 nan 8.190 nan 0.000 0.427 20 T N 1.616 116.149 114.554 -0.035 0.000 2.794 20 T HA 0.771 5.121 4.350 -0.000 0.000 0.296 20 T C -0.176 174.483 174.700 -0.070 0.000 0.949 20 T CA -0.448 61.616 62.100 -0.061 0.000 1.101 20 T CB 1.072 69.882 68.868 -0.097 0.000 0.905 20 T HN 1.115 nan 8.240 nan 0.000 0.516 21 V N 3.018 122.902 119.914 -0.050 0.000 2.962 21 V HA 0.674 4.794 4.120 -0.000 0.000 0.313 21 V C -0.808 175.262 176.094 -0.040 0.000 1.099 21 V CA -1.250 61.023 62.300 -0.045 0.000 0.971 21 V CB 1.876 33.693 31.823 -0.010 0.000 1.028 21 V HN 0.849 nan 8.190 nan 0.000 0.430 22 L N 2.800 123.991 121.223 -0.054 0.000 2.325 22 L HA 0.772 5.112 4.340 -0.000 0.000 0.281 22 L C -0.719 176.141 176.870 -0.016 0.000 1.004 22 L CA -0.225 54.597 54.840 -0.029 0.000 0.823 22 L CB 1.495 43.525 42.059 -0.048 0.000 1.236 22 L HN 0.538 nan 8.230 nan 0.000 0.415 23 V N 5.307 125.211 119.914 -0.017 0.000 2.448 23 V HA 0.483 4.603 4.120 -0.000 0.000 0.295 23 V C 0.055 176.134 176.094 -0.026 0.000 1.025 23 V CA -0.552 61.714 62.300 -0.057 0.000 0.859 23 V CB 1.996 33.711 31.823 -0.180 0.000 0.988 23 V HN 0.829 nan 8.190 nan 0.000 0.431 24 E N 3.558 123.754 120.200 -0.007 0.000 2.267 24 E HA 0.626 4.976 4.350 -0.000 0.000 0.258 24 E C -0.405 176.206 176.600 0.019 0.000 1.074 24 E CA -0.785 55.629 56.400 0.024 0.000 0.915 24 E CB 1.443 31.167 29.700 0.039 0.000 1.186 24 E HN 0.543 nan 8.360 nan 0.000 0.439 25 R N 1.299 121.834 120.500 0.059 0.000 2.574 25 R HA 0.254 4.594 4.340 -0.000 0.000 0.288 25 R C -1.342 175.060 176.300 0.171 0.000 1.004 25 R CA -0.428 55.717 56.100 0.075 0.000 0.895 25 R CB 1.275 31.599 30.300 0.040 0.000 1.191 25 R HN 0.522 nan 8.270 nan 0.000 0.444 26 Q N 3.720 123.632 119.800 0.188 0.000 2.348 26 Q HA 0.617 4.957 4.340 -0.000 0.000 0.271 26 Q C -1.124 175.128 176.000 0.420 0.000 1.067 26 Q CA -0.778 55.167 55.803 0.237 0.000 0.839 26 Q CB 2.512 31.322 28.738 0.119 0.000 1.354 26 Q HN 0.632 nan 8.270 nan 0.000 0.447 27 F N -1.462 118.496 119.950 0.014 0.000 2.985 27 F HA 0.509 5.036 4.527 -0.000 0.000 0.332 27 F C -3.282 172.532 175.800 0.024 0.000 1.126 27 F CA -1.689 56.319 58.000 0.014 0.000 0.884 27 F CB 0.710 39.711 39.000 0.002 0.000 1.361 27 F HN 0.305 nan 8.300 nan 0.000 0.450 28 P HA 0.194 nan 4.420 nan 0.000 0.289 28 P C -1.264 175.785 177.300 -0.418 0.000 1.300 28 P CA -0.202 62.688 63.100 -0.350 0.000 0.828 28 P CB 1.403 33.062 31.700 -0.068 0.000 1.235 29 H N 1.741 120.678 119.070 -0.221 0.000 2.803 29 H HA 0.084 4.640 4.556 -0.000 0.000 0.330 29 H C -1.148 174.187 175.328 0.012 0.000 1.057 29 H CA -1.163 54.830 56.048 -0.092 0.000 1.458 29 H CB 0.699 30.471 29.762 0.017 0.000 1.470 29 H HN 0.239 nan 8.280 nan 0.000 0.560 30 P HA -0.154 nan 4.420 nan 0.000 0.222 30 P C 1.064 178.491 177.300 0.213 0.000 1.147 30 P CA 0.795 63.950 63.100 0.092 0.000 0.790 30 P CB 0.538 32.231 31.700 -0.013 0.000 0.780 31 L N -3.380 118.183 121.223 0.566 0.000 2.993 31 L HA 0.297 4.637 4.340 -0.000 0.000 0.264 31 L C 0.617 177.536 176.870 0.082 0.000 1.154 31 L CA 0.197 55.096 54.840 0.098 0.000 0.972 31 L CB -0.114 41.767 42.059 -0.297 0.000 1.373 31 L HN -0.170 nan 8.230 nan 0.000 0.564 32 Y N -0.159 120.128 120.300 -0.021 0.000 2.516 32 Y HA 0.423 4.973 4.550 0.000 0.000 0.341 32 Y C 1.688 177.584 175.900 -0.006 0.000 0.912 32 Y CA -0.663 57.331 58.100 -0.176 0.000 1.167 32 Y CB 0.414 38.539 38.460 -0.557 0.000 1.195 32 Y HN 0.238 nan 8.280 nan 0.000 0.610 33 G N 2.174 111.083 108.800 0.181 0.000 2.812 33 G HA2 -0.489 3.471 3.960 -0.000 0.000 0.366 33 G HA3 -0.489 3.471 3.960 -0.000 0.000 0.366 33 G C 0.664 175.603 174.900 0.064 0.000 1.183 33 G CA 1.138 46.295 45.100 0.095 0.000 1.076 33 G HN 0.564 nan 8.290 nan 0.000 0.750 34 K N 0.271 120.691 120.400 0.032 0.000 2.579 34 K HA 0.064 4.384 4.320 -0.000 0.000 0.267 34 K C 0.422 177.006 176.600 -0.026 0.000 1.011 34 K CA 0.591 56.880 56.287 0.003 0.000 1.078 34 K CB 0.093 32.589 32.500 -0.006 0.000 0.782 34 K HN 0.474 nan 8.250 nan 0.000 0.468 35 V N 5.023 124.906 119.914 -0.051 0.000 2.904 35 V HA 0.357 4.477 4.120 -0.000 0.000 0.305 35 V C 0.469 176.489 176.094 -0.124 0.000 1.067 35 V CA -0.543 61.688 62.300 -0.114 0.000 1.044 35 V CB 1.043 32.826 31.823 -0.067 0.000 1.050 35 V HN 0.723 nan 8.190 nan 0.000 0.475 36 I N 0.804 121.234 120.570 -0.234 0.000 2.689 36 I HA 0.688 4.858 4.170 -0.000 0.000 0.299 36 I C -0.853 175.205 176.117 -0.098 0.000 1.059 36 I CA -0.893 60.304 61.300 -0.173 0.000 1.055 36 I CB 2.048 39.891 38.000 -0.261 0.000 1.243 36 I HN 0.789 nan 8.210 nan 0.000 0.425 37 K N 5.540 125.940 120.400 -0.000 0.000 2.376 37 K HA 0.697 5.017 4.320 -0.000 0.000 0.257 37 K C -1.395 175.257 176.600 0.086 0.000 0.939 37 K CA -0.598 55.724 56.287 0.059 0.000 0.809 37 K CB 2.722 35.248 32.500 0.043 0.000 1.121 37 K HN 0.959 nan 8.250 nan 0.000 0.425 38 R N 1.169 121.743 120.500 0.124 0.000 2.869 38 R HA 0.360 4.700 4.340 -0.000 0.000 0.263 38 R C -1.565 174.794 176.300 0.099 0.000 1.066 38 R CA -0.645 55.527 56.100 0.119 0.000 0.960 38 R CB 2.156 32.551 30.300 0.159 0.000 1.221 38 R HN 0.673 nan 8.270 nan 0.000 0.474 39 S N 0.863 116.620 115.700 0.095 0.000 2.449 39 S HA 0.504 4.974 4.470 -0.000 0.000 0.310 39 S C -1.258 173.401 174.600 0.098 0.000 1.096 39 S CA -0.732 57.521 58.200 0.089 0.000 1.095 39 S CB 0.770 64.026 63.200 0.094 0.000 1.007 39 S HN 0.502 nan 8.310 nan 0.000 0.474 40 K N 3.715 124.182 120.400 0.111 0.000 2.535 40 K HA 0.302 4.622 4.320 -0.000 0.000 0.253 40 K C -0.730 176.025 176.600 0.257 0.000 0.953 40 K CA -0.660 55.747 56.287 0.199 0.000 0.863 40 K CB 1.898 34.551 32.500 0.256 0.000 1.111 40 K HN 0.569 nan 8.250 nan 0.000 0.431 41 K N 2.413 122.920 120.400 0.179 0.000 2.185 41 K HA 0.254 4.574 4.320 -0.000 0.000 0.271 41 K C -1.226 175.483 176.600 0.182 0.000 1.013 41 K CA -0.124 56.231 56.287 0.114 0.000 0.943 41 K CB 0.551 33.054 32.500 0.006 0.000 0.998 41 K HN 0.387 nan 8.250 nan 0.000 0.468 42 Y N 2.068 122.290 120.300 -0.130 0.000 2.513 42 Y HA 0.325 4.875 4.550 -0.000 0.000 0.340 42 Y C -0.850 174.960 175.900 -0.150 0.000 1.055 42 Y CA -0.800 57.185 58.100 -0.191 0.000 1.020 42 Y CB 1.635 39.944 38.460 -0.250 0.000 1.301 42 Y HN 0.395 nan 8.280 nan 0.000 0.453 43 L N 3.329 124.506 121.223 -0.076 0.000 2.322 43 L HA 0.950 5.290 4.340 -0.000 0.000 0.281 43 L C -0.728 176.147 176.870 0.007 0.000 1.014 43 L CA -0.319 54.496 54.840 -0.042 0.000 0.815 43 L CB 1.047 43.062 42.059 -0.075 0.000 1.247 43 L HN 0.847 nan 8.230 nan 0.000 0.421 44 A N 2.936 125.782 122.820 0.043 0.000 2.475 44 A HA 0.593 4.913 4.320 -0.000 0.000 0.281 44 A C -1.742 175.904 177.584 0.104 0.000 1.263 44 A CA -0.518 51.578 52.037 0.098 0.000 0.776 44 A CB 1.367 20.427 19.000 0.100 0.000 1.347 44 A HN 0.790 nan 8.150 nan 0.000 0.443 45 H N 0.028 119.087 119.070 -0.018 0.000 2.472 45 H HA 0.647 5.203 4.556 -0.000 0.000 0.338 45 H C -1.754 173.521 175.328 -0.088 0.000 1.133 45 H CA -0.650 55.376 56.048 -0.037 0.000 1.216 45 H CB 1.550 31.305 29.762 -0.011 0.000 1.497 45 H HN 0.469 nan 8.280 nan 0.000 0.500 46 D N 5.434 125.776 120.400 -0.097 0.000 2.363 46 D HA 0.253 4.893 4.640 -0.000 0.000 0.258 46 D C -2.439 173.731 176.300 -0.218 0.000 1.259 46 D CA -2.141 51.706 54.000 -0.254 0.000 0.921 46 D CB 1.268 42.019 40.800 -0.081 0.000 1.201 46 D HN 0.354 nan 8.370 nan 0.000 0.524 47 P HA 0.045 nan 4.420 nan 0.000 0.299 47 P C -0.687 176.625 177.300 0.020 0.000 1.515 47 P CA 0.546 63.569 63.100 -0.128 0.000 0.770 47 P CB -0.186 31.385 31.700 -0.216 0.000 1.614 48 E N -2.788 117.435 120.200 0.039 0.000 3.053 48 E HA -0.019 4.331 4.350 -0.000 0.000 0.107 48 E C -0.375 176.265 176.600 0.066 0.000 0.870 48 E CA -0.341 56.089 56.400 0.051 0.000 1.570 48 E CB -1.902 27.819 29.700 0.036 0.000 0.948 48 E HN -0.132 nan 8.360 nan 0.000 0.337 49 E N 1.160 121.409 120.200 0.082 0.000 2.038 49 E HA -0.337 4.013 4.350 -0.000 0.000 0.181 49 E C 0.717 177.377 176.600 0.101 0.000 1.383 49 E CA 1.336 57.791 56.400 0.092 0.000 0.677 49 E CB -0.591 29.148 29.700 0.066 0.000 1.051 49 E HN 0.671 nan 8.360 nan 0.000 0.317 50 K N 0.181 120.680 120.400 0.165 0.000 2.019 50 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 50 K C 0.278 176.922 176.600 0.073 0.000 1.032 50 K CA 0.398 56.736 56.287 0.086 0.000 0.947 50 K CB -0.003 32.512 32.500 0.025 0.000 0.757 50 K HN 0.075 nan 8.250 nan 0.000 0.444 51 Y N 3.149 123.442 120.300 -0.013 0.000 2.846 51 Y HA -0.046 4.504 4.550 -0.000 0.000 0.352 51 Y C 0.011 175.907 175.900 -0.006 0.000 1.298 51 Y CA 0.463 58.557 58.100 -0.010 0.000 1.634 51 Y CB -0.309 38.145 38.460 -0.010 0.000 1.214 51 Y HN 0.078 nan 8.280 nan 0.000 0.529 52 K N 3.050 123.505 120.400 0.091 0.000 2.123 52 K HA 0.440 4.760 4.320 -0.000 0.000 0.248 52 K C -0.413 176.219 176.600 0.054 0.000 0.969 52 K CA -1.400 54.924 56.287 0.061 0.000 0.882 52 K CB 1.373 33.889 32.500 0.027 0.000 1.080 52 K HN 0.495 nan 8.250 nan 0.000 0.441 53 L N 1.221 122.467 121.223 0.037 0.000 2.715 53 L HA -0.213 4.127 4.340 -0.000 0.000 0.317 53 L C 1.071 177.955 176.870 0.023 0.000 1.263 53 L CA 2.503 57.357 54.840 0.023 0.000 0.860 53 L CB -0.334 41.733 42.059 0.014 0.000 1.103 53 L HN 0.968 nan 8.230 nan 0.000 0.522 54 G N 1.689 110.497 108.800 0.015 0.000 2.498 54 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.229 54 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.229 54 G C 0.172 175.088 174.900 0.025 0.000 1.156 54 G CA 0.183 45.292 45.100 0.016 0.000 0.680 54 G HN 0.965 nan 8.290 nan 0.000 0.512 55 D N 1.386 121.811 120.400 0.042 0.000 2.752 55 D HA 0.218 4.858 4.640 -0.000 0.000 0.225 55 D C 0.641 176.978 176.300 0.062 0.000 1.104 55 D CA 0.896 54.931 54.000 0.059 0.000 0.832 55 D CB 1.147 42.018 40.800 0.118 0.000 1.161 55 D HN 0.331 nan 8.370 nan 0.000 0.505 56 V N 3.913 123.855 119.914 0.046 0.000 2.348 56 V HA 0.288 4.408 4.120 -0.000 0.000 0.270 56 V C 0.790 176.918 176.094 0.056 0.000 1.037 56 V CA -0.404 61.919 62.300 0.039 0.000 0.872 56 V CB 1.153 32.990 31.823 0.025 0.000 1.002 56 V HN 0.434 nan 8.190 nan 0.000 0.464 57 V N 3.579 123.533 119.914 0.067 0.000 3.105 57 V HA 0.820 4.940 4.120 -0.000 0.000 0.311 57 V C -0.900 175.221 176.094 0.046 0.000 1.282 57 V CA -0.818 61.535 62.300 0.088 0.000 1.065 57 V CB 2.681 34.624 31.823 0.199 0.000 1.136 57 V HN 0.822 nan 8.190 nan 0.000 0.469 58 E N 0.630 120.855 120.200 0.042 0.000 2.336 58 E HA 0.766 5.116 4.350 -0.000 0.000 0.267 58 E C -1.350 175.253 176.600 0.005 0.000 0.906 58 E CA -0.711 55.698 56.400 0.015 0.000 0.781 58 E CB 2.884 32.589 29.700 0.009 0.000 1.261 58 E HN 0.707 nan 8.360 nan 0.000 0.436 59 I N 1.222 121.800 120.570 0.013 0.000 2.969 59 I HA 0.435 4.605 4.170 -0.000 0.000 0.307 59 I C -1.673 174.414 176.117 -0.050 0.000 1.149 59 I CA -1.105 60.217 61.300 0.037 0.000 1.008 59 I CB 2.162 40.289 38.000 0.212 0.000 1.232 59 I HN 0.643 nan 8.210 nan 0.000 0.435 60 I N 5.409 125.880 120.570 -0.165 0.000 2.433 60 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 60 I C -0.439 175.072 176.117 -1.010 0.000 1.001 60 I CA -0.464 60.576 61.300 -0.434 0.000 1.119 60 I CB 1.620 39.475 38.000 -0.242 0.000 1.289 60 I HN 0.772 nan 8.210 nan 0.000 0.438 61 E N 6.561 125.903 120.200 -1.430 0.000 2.292 61 E HA 0.220 4.570 4.350 -0.000 0.000 0.265 61 E C -1.075 175.247 176.600 -0.464 0.000 1.093 61 E CA 0.003 55.540 56.400 -1.439 0.000 0.922 61 E CB 0.612 29.878 29.700 -0.724 0.000 1.001 61 E HN 0.699 nan 8.360 nan 0.000 0.444 62 S N 4.509 120.092 115.700 -0.195 0.000 2.921 62 S HA 0.413 4.883 4.470 -0.000 0.000 0.315 62 S C -0.290 174.322 174.600 0.022 0.000 1.087 62 S CA -1.073 57.090 58.200 -0.062 0.000 0.877 62 S CB 0.709 63.892 63.200 -0.029 0.000 1.340 62 S HN 0.628 nan 8.310 nan 0.000 0.622 63 R N 1.929 122.443 120.500 0.023 0.000 2.370 63 R HA 0.220 4.560 4.340 -0.000 0.000 0.309 63 R C -2.678 173.647 176.300 0.042 0.000 1.059 63 R CA -1.196 54.922 56.100 0.030 0.000 0.981 63 R CB -0.566 29.745 30.300 0.019 0.000 0.972 63 R HN 0.262 nan 8.270 nan 0.000 0.437 64 P HA -0.163 nan 4.420 nan 0.000 0.261 64 P C -0.629 176.680 177.300 0.014 0.000 1.140 64 P CA 0.897 64.015 63.100 0.030 0.000 0.757 64 P CB 0.080 31.790 31.700 0.018 0.000 0.735 65 I N 0.016 120.588 120.570 0.004 0.000 2.769 65 I HA 0.509 4.679 4.170 -0.000 0.000 0.272 65 I C -0.922 175.168 176.117 -0.045 0.000 1.408 65 I CA -0.512 60.771 61.300 -0.028 0.000 0.925 65 I CB 0.891 38.863 38.000 -0.046 0.000 1.407 65 I HN 0.456 nan 8.210 nan 0.000 0.550 66 S N 3.263 118.940 115.700 -0.039 0.000 3.037 66 S HA -0.108 4.362 4.470 -0.000 0.000 0.855 66 S C -0.500 174.077 174.600 -0.038 0.000 0.983 66 S CA 0.046 58.220 58.200 -0.042 0.000 1.331 66 S CB -0.360 62.805 63.200 -0.057 0.000 0.947 66 S HN 1.144 nan 8.310 nan 0.000 0.240 67 K N 2.562 122.939 120.400 -0.038 0.000 2.382 67 K HA 0.431 4.750 4.320 -0.000 0.000 0.286 67 K C 0.682 177.247 176.600 -0.058 0.000 1.062 67 K CA 0.241 56.502 56.287 -0.043 0.000 1.000 67 K CB 0.170 32.648 32.500 -0.038 0.000 0.954 67 K HN 1.202 nan 8.250 nan 0.000 0.470 68 R N 1.404 121.859 120.500 -0.075 0.000 3.479 68 R HA -0.098 4.242 4.340 -0.000 0.000 0.400 68 R C -1.266 174.965 176.300 -0.115 0.000 1.063 68 R CA 0.775 56.808 56.100 -0.111 0.000 0.920 68 R CB -1.205 29.036 30.300 -0.098 0.000 1.673 68 R HN 0.830 nan 8.270 nan 0.000 0.489 69 K N 0.673 121.025 120.400 -0.081 0.000 3.098 69 K HA 0.215 4.535 4.320 -0.000 0.000 0.204 69 K C -0.112 176.502 176.600 0.024 0.000 1.210 69 K CA -0.678 55.585 56.287 -0.041 0.000 0.899 69 K CB 0.347 32.827 32.500 -0.033 0.000 1.176 69 K HN 0.061 nan 8.250 nan 0.000 0.585 70 R N 1.314 121.845 120.500 0.051 0.000 2.427 70 R HA 0.232 4.572 4.340 -0.000 0.000 0.262 70 R C -0.480 176.175 176.300 0.590 0.000 0.943 70 R CA -0.016 56.213 56.100 0.215 0.000 1.081 70 R CB -0.226 30.182 30.300 0.180 0.000 1.166 70 R HN 0.128 nan 8.270 nan 0.000 0.534 71 F N 0.531 120.510 119.950 0.048 0.000 2.576 71 F HA 0.496 5.023 4.527 -0.000 0.000 0.313 71 F C 0.396 176.219 175.800 0.038 0.000 1.078 71 F CA -1.649 56.383 58.000 0.054 0.000 0.921 71 F CB 1.431 40.485 39.000 0.090 0.000 1.232 71 F HN -0.283 nan 8.300 nan 0.000 0.459 72 R N 1.341 121.935 120.500 0.156 0.000 2.460 72 R HA 0.645 4.985 4.340 -0.000 0.000 0.303 72 R C -1.072 175.220 176.300 -0.013 0.000 0.968 72 R CA -1.068 55.067 56.100 0.059 0.000 0.889 72 R CB 1.750 32.051 30.300 0.002 0.000 1.123 72 R HN 0.323 nan 8.270 nan 0.000 0.455 73 V N 3.990 123.834 119.914 -0.117 0.000 2.788 73 V HA -0.111 4.009 4.120 -0.000 0.000 0.307 73 V C 1.242 177.222 176.094 -0.190 0.000 1.069 73 V CA 0.489 62.632 62.300 -0.261 0.000 1.173 73 V CB 0.639 32.060 31.823 -0.669 0.000 0.925 73 V HN 0.705 nan 8.190 nan 0.000 0.492 74 L N 4.682 125.840 121.223 -0.109 0.000 2.453 74 L HA 0.407 4.747 4.340 -0.000 0.000 0.190 74 L C 0.790 177.695 176.870 0.060 0.000 1.093 74 L CA 1.157 55.979 54.840 -0.030 0.000 0.834 74 L CB 0.352 42.394 42.059 -0.028 0.000 1.090 74 L HN 0.950 nan 8.230 nan 0.000 0.489 75 R N -0.728 119.840 120.500 0.113 0.000 2.728 75 R HA 0.352 4.692 4.340 -0.000 0.000 0.274 75 R C -1.864 174.562 176.300 0.210 0.000 1.030 75 R CA -0.753 55.453 56.100 0.177 0.000 0.876 75 R CB 0.973 31.320 30.300 0.079 0.000 1.259 75 R HN 0.102 nan 8.270 nan 0.000 0.468 76 L N 3.312 124.622 121.223 0.144 0.000 2.265 76 L HA 0.335 4.675 4.340 -0.000 0.000 0.288 76 L C -0.147 176.746 176.870 0.038 0.000 1.058 76 L CA -0.537 54.350 54.840 0.079 0.000 0.809 76 L CB 1.632 43.666 42.059 -0.042 0.000 1.179 76 L HN 0.715 nan 8.230 nan 0.000 0.429 77 V N 3.812 123.749 119.914 0.039 0.000 2.523 77 V HA 0.058 4.178 4.120 -0.000 0.000 0.226 77 V C 0.137 176.237 176.094 0.010 0.000 1.107 77 V CA 0.509 62.822 62.300 0.021 0.000 1.121 77 V CB 0.008 31.844 31.823 0.022 0.000 0.753 77 V HN 0.902 nan 8.190 nan 0.000 0.497 78 E N 0.757 120.964 120.200 0.012 0.000 2.187 78 E HA 0.493 4.843 4.350 -0.000 0.000 0.268 78 E C -0.616 175.988 176.600 0.007 0.000 0.896 78 E CA -0.368 56.035 56.400 0.005 0.000 0.766 78 E CB 1.690 31.394 29.700 0.007 0.000 1.142 78 E HN 0.431 nan 8.360 nan 0.000 0.408 79 S N 2.669 118.366 115.700 -0.004 0.000 2.585 79 S HA 0.768 5.238 4.470 -0.000 0.000 0.277 79 S C 1.069 175.669 174.600 0.000 0.000 1.241 79 S CA 0.018 58.215 58.200 -0.005 0.000 1.041 79 S CB 1.069 64.251 63.200 -0.029 0.000 0.987 79 S HN 1.458 nan 8.310 nan 0.000 0.512 80 G N 2.496 111.300 108.800 0.007 0.000 4.257 80 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.270 80 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.270 80 G C 0.181 175.088 174.900 0.012 0.000 1.717 80 G CA 0.120 45.225 45.100 0.008 0.000 1.170 80 G HN 1.482 nan 8.290 nan 0.000 0.642 81 R N 0.057 120.564 120.500 0.011 0.000 2.800 81 R HA -0.178 4.162 4.340 -0.000 0.000 0.246 81 R C 1.788 178.098 176.300 0.017 0.000 0.855 81 R CA 1.046 57.154 56.100 0.014 0.000 0.631 81 R CB -0.900 29.409 30.300 0.014 0.000 1.386 81 R HN 0.488 nan 8.270 nan 0.000 0.519 82 M N 1.145 120.756 119.600 0.017 0.000 2.064 82 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 82 M C 1.789 178.106 176.300 0.028 0.000 1.073 82 M CA 2.401 57.714 55.300 0.021 0.000 1.124 82 M CB -1.053 31.558 32.600 0.019 0.000 1.326 82 M HN 0.609 nan 8.290 nan 0.000 0.410 83 D N 0.547 120.963 120.400 0.026 0.000 2.276 83 D HA -0.228 4.412 4.640 -0.000 0.000 0.200 83 D C 1.831 178.154 176.300 0.039 0.000 1.004 83 D CA 1.429 55.447 54.000 0.030 0.000 0.898 83 D CB -0.910 39.904 40.800 0.024 0.000 0.906 83 D HN 0.402 nan 8.370 nan 0.000 0.457 84 L N 0.242 121.488 121.223 0.037 0.000 1.961 84 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 84 L C 2.705 179.615 176.870 0.067 0.000 1.072 84 L CA 1.066 55.933 54.840 0.046 0.000 0.749 84 L CB -0.894 41.186 42.059 0.034 0.000 0.889 84 L HN 0.025 nan 8.230 nan 0.000 0.432 85 V N -0.224 119.722 119.914 0.054 0.000 2.357 85 V HA -0.343 3.777 4.120 -0.000 0.000 0.257 85 V C 2.648 178.809 176.094 0.113 0.000 1.082 85 V CA 1.885 64.226 62.300 0.069 0.000 1.078 85 V CB -0.663 31.184 31.823 0.040 0.000 0.663 85 V HN 0.445 nan 8.190 nan 0.000 0.455 86 E N 0.428 120.674 120.200 0.077 0.000 2.000 86 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 86 E C 2.216 178.861 176.600 0.074 0.000 1.011 86 E CA 1.456 57.896 56.400 0.066 0.000 0.836 86 E CB -0.545 29.180 29.700 0.043 0.000 0.778 86 E HN 0.564 nan 8.360 nan 0.000 0.462 87 K N -0.314 120.126 120.400 0.067 0.000 2.090 87 K HA -0.284 4.036 4.320 -0.000 0.000 0.218 87 K C 2.248 178.891 176.600 0.071 0.000 1.055 87 K CA 2.125 58.449 56.287 0.061 0.000 0.941 87 K CB -0.653 31.887 32.500 0.067 0.000 0.722 87 K HN 0.147 nan 8.250 nan 0.000 0.458 88 Y N 1.695 121.986 120.300 -0.013 0.000 2.006 88 Y HA -0.320 4.230 4.550 -0.000 0.000 0.266 88 Y C 2.085 177.957 175.900 -0.047 0.000 1.133 88 Y CA 1.850 59.928 58.100 -0.037 0.000 1.098 88 Y CB -0.811 37.628 38.460 -0.035 0.000 0.969 88 Y HN -0.002 nan 8.280 nan 0.000 0.482 89 L N -0.052 121.223 121.223 0.086 0.000 2.054 89 L HA -0.392 3.948 4.340 -0.000 0.000 0.240 89 L C 2.535 179.330 176.870 -0.125 0.000 1.107 89 L CA 2.427 57.253 54.840 -0.023 0.000 0.833 89 L CB -1.059 41.042 42.059 0.070 0.000 0.929 89 L HN 0.370 nan 8.230 nan 0.000 0.447 90 I N -1.221 119.317 120.570 -0.054 0.000 2.439 90 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 90 I C 2.810 178.893 176.117 -0.056 0.000 1.139 90 I CA 0.801 62.076 61.300 -0.042 0.000 1.438 90 I CB -0.326 37.671 38.000 -0.006 0.000 1.085 90 I HN 0.287 nan 8.210 nan 0.000 0.427 91 R N 1.494 121.943 120.500 -0.085 0.000 2.117 91 R HA -0.248 4.092 4.340 -0.000 0.000 0.243 91 R C 2.438 178.686 176.300 -0.087 0.000 1.143 91 R CA 1.745 57.809 56.100 -0.059 0.000 0.968 91 R CB -0.295 29.950 30.300 -0.092 0.000 0.863 91 R HN 0.286 nan 8.270 nan 0.000 0.444 92 R N 0.315 120.621 120.500 -0.323 0.000 2.075 92 R HA -0.212 4.128 4.340 -0.000 0.000 0.230 92 R C 2.215 178.476 176.300 -0.064 0.000 1.140 92 R CA 2.070 57.925 56.100 -0.409 0.000 0.928 92 R CB -0.410 29.559 30.300 -0.552 0.000 0.834 92 R HN 0.196 nan 8.270 nan 0.000 0.429 93 Q N 0.915 120.680 119.800 -0.058 0.000 2.142 93 Q HA -0.225 4.115 4.340 -0.000 0.000 0.213 93 Q C 1.818 177.852 176.000 0.056 0.000 1.004 93 Q CA 2.485 58.291 55.803 0.006 0.000 0.883 93 Q CB -0.457 28.279 28.738 -0.002 0.000 0.939 93 Q HN 0.477 nan 8.270 nan 0.000 0.413 94 N N -1.035 117.709 118.700 0.074 0.000 2.132 94 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 94 N C 1.584 177.154 175.510 0.100 0.000 1.015 94 N CA 1.407 54.505 53.050 0.081 0.000 0.864 94 N CB -0.491 38.052 38.487 0.094 0.000 1.006 94 N HN 0.343 nan 8.380 nan 0.000 0.430 95 Y N 2.226 122.493 120.300 -0.055 0.000 2.069 95 Y HA -0.256 4.294 4.550 -0.000 0.000 0.278 95 Y C 2.723 178.603 175.900 -0.034 0.000 1.175 95 Y CA 1.634 59.705 58.100 -0.049 0.000 1.134 95 Y CB -0.912 37.506 38.460 -0.069 0.000 0.965 95 Y HN 0.183 nan 8.280 nan 0.000 0.498 96 Q N 1.792 121.662 119.800 0.116 0.000 2.366 96 Q HA -0.184 4.156 4.340 -0.000 0.000 0.214 96 Q C 0.713 176.720 176.000 0.012 0.000 0.994 96 Q CA 1.698 57.532 55.803 0.052 0.000 0.909 96 Q CB -1.078 27.683 28.738 0.037 0.000 0.918 96 Q HN 0.482 nan 8.270 nan 0.000 0.436 97 S N -0.746 114.952 115.700 -0.005 0.000 2.687 97 S HA 0.592 5.062 4.470 -0.000 0.000 0.283 97 S C 0.418 174.977 174.600 -0.068 0.000 1.170 97 S CA -0.181 58.002 58.200 -0.028 0.000 1.008 97 S CB 1.328 64.514 63.200 -0.023 0.000 1.026 97 S HN 0.566 nan 8.310 nan 0.000 0.541 98 L N -0.400 120.785 121.223 -0.063 0.000 4.065 98 L HA -0.172 4.168 4.340 -0.000 0.000 0.392 98 L C 1.040 177.868 176.870 -0.070 0.000 1.141 98 L CA 0.397 55.188 54.840 -0.082 0.000 0.943 98 L CB -3.061 38.913 42.059 -0.140 0.000 2.111 98 L HN 0.886 nan 8.230 nan 0.000 0.627 99 S N -0.748 114.924 115.700 -0.045 0.000 2.738 99 S HA 0.238 4.708 4.470 -0.000 0.000 0.216 99 S C 1.144 175.729 174.600 -0.025 0.000 0.968 99 S CA 0.436 58.617 58.200 -0.033 0.000 0.879 99 S CB 0.541 63.728 63.200 -0.021 0.000 0.837 99 S HN 0.415 nan 8.310 nan 0.000 0.622 100 K N 0.081 120.468 120.400 -0.020 0.000 2.702 100 K HA 0.364 4.684 4.320 -0.000 0.000 0.182 100 K C 0.180 176.772 176.600 -0.014 0.000 1.167 100 K CA -0.210 56.068 56.287 -0.016 0.000 1.128 100 K CB 0.995 33.488 32.500 -0.012 0.000 0.838 100 K HN 0.263 nan 8.250 nan 0.000 0.491 101 R N -0.442 120.048 120.500 -0.016 0.000 4.512 101 R HA 0.418 4.758 4.340 -0.000 0.000 0.113 101 R C 0.492 176.782 176.300 -0.016 0.000 1.445 101 R CA 0.085 56.177 56.100 -0.014 0.000 1.001 101 R CB 0.495 30.789 30.300 -0.010 0.000 1.175 101 R HN 0.101 nan 8.270 nan 0.000 0.408 102 G N -0.350 108.439 108.800 -0.018 0.000 2.325 102 G HA2 0.401 4.361 3.960 -0.000 0.000 0.297 102 G HA3 0.401 4.361 3.960 -0.000 0.000 0.297 102 G C -1.607 173.283 174.900 -0.018 0.000 1.448 102 G CA -0.246 44.842 45.100 -0.020 0.000 0.838 102 G HN 0.478 nan 8.290 nan 0.000 0.579 103 G N 0.395 109.183 108.800 -0.019 0.000 2.470 103 G HA2 0.544 4.504 3.960 -0.000 0.000 0.320 103 G HA3 0.544 4.504 3.960 -0.000 0.000 0.320 103 G C 0.527 175.424 174.900 -0.005 0.000 1.245 103 G CA -0.350 44.742 45.100 -0.013 0.000 0.935 103 G HN 0.524 nan 8.290 nan 0.000 0.476 104 K N 1.017 121.417 120.400 -0.000 0.000 2.471 104 K HA 0.168 4.488 4.320 -0.000 0.000 0.225 104 K C 1.089 177.691 176.600 0.004 0.000 0.720 104 K CA 1.505 57.794 56.287 0.002 0.000 0.918 104 K CB -0.557 31.946 32.500 0.005 0.000 0.405 104 K HN 1.520 nan 8.250 nan 0.000 0.961 105 A N 0.000 122.824 122.820 0.007 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.042 52.037 0.008 0.000 0.836 105 A CB 0.000 19.004 19.000 0.006 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486