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 2xux_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.481 176.300 0.302 0.000 1.140 1 M CA 0.000 55.390 55.300 0.150 0.000 0.988 1 M CB 0.000 32.664 32.600 0.107 0.000 1.302 2 F N -0.712 119.247 119.950 0.016 0.000 4.610 2 F HA 0.618 5.145 4.527 -0.000 0.000 0.333 2 F C -1.215 174.600 175.800 0.025 0.000 1.012 2 F CA 0.900 58.912 58.000 0.019 0.000 0.847 2 F CB -0.017 38.993 39.000 0.017 0.000 2.046 2 F HN 0.982 nan 8.300 nan 0.000 0.454 3 A N 0.908 123.934 122.820 0.343 0.000 2.435 3 A HA 0.155 4.475 4.320 0.000 0.000 0.686 3 A C -1.387 176.235 177.584 0.064 0.000 0.138 3 A CA 0.033 52.188 52.037 0.197 0.000 0.024 3 A CB -1.647 17.412 19.000 0.099 0.000 3.974 3 A HN 0.822 nan 8.150 nan 0.000 0.548 4 I N 3.061 123.703 120.570 0.121 0.000 2.502 4 I HA 0.391 4.561 4.170 0.000 0.000 0.276 4 I C 0.329 176.480 176.117 0.057 0.000 1.057 4 I CA -0.645 60.697 61.300 0.070 0.000 1.163 4 I CB 1.375 39.438 38.000 0.105 0.000 1.288 4 I HN 0.735 nan 8.210 nan 0.000 0.479 5 V N 6.837 126.786 119.914 0.058 0.000 2.904 5 V HA 0.400 4.520 4.120 0.000 0.000 0.305 5 V C -0.185 175.922 176.094 0.021 0.000 1.067 5 V CA -0.195 62.139 62.300 0.057 0.000 1.044 5 V CB 1.880 33.755 31.823 0.087 0.000 1.050 5 V HN 0.663 nan 8.190 nan 0.000 0.475 6 K N 2.983 123.385 120.400 0.004 0.000 2.376 6 K HA 0.644 4.964 4.320 0.000 0.000 0.257 6 K C -1.175 175.419 176.600 -0.009 0.000 0.939 6 K CA -0.320 55.940 56.287 -0.046 0.000 0.809 6 K CB 1.751 34.225 32.500 -0.042 0.000 1.121 6 K HN 0.828 nan 8.250 nan 0.000 0.425 7 T N 1.402 115.937 114.554 -0.030 0.000 3.087 7 T HA 0.435 4.785 4.350 0.000 0.000 0.351 7 T C -0.110 174.607 174.700 0.029 0.000 1.520 7 T CA 0.565 62.684 62.100 0.032 0.000 1.111 7 T CB 0.991 69.921 68.868 0.103 0.000 1.353 7 T HN 0.856 nan 8.240 nan 0.000 0.481 8 G N 1.591 110.410 108.800 0.031 0.000 2.147 8 G HA2 0.134 4.094 3.960 0.000 0.000 0.244 8 G HA3 0.134 4.094 3.960 0.000 0.000 0.244 8 G C 1.416 176.317 174.900 0.003 0.000 1.005 8 G CA 1.102 46.225 45.100 0.039 0.000 0.713 8 G HN 2.285 nan 8.290 nan 0.000 0.515 9 G N -1.637 107.148 108.800 -0.025 0.000 2.179 9 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 9 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 9 G C 0.221 175.072 174.900 -0.080 0.000 0.977 9 G CA 1.415 46.492 45.100 -0.039 0.000 0.641 9 G HN 1.207 nan 8.290 nan 0.000 0.533 10 K N 0.338 120.654 120.400 -0.141 0.000 2.426 10 K HA 0.619 4.939 4.320 0.000 0.000 0.251 10 K C 0.166 176.454 176.600 -0.519 0.000 0.941 10 K CA -0.754 55.363 56.287 -0.284 0.000 0.808 10 K CB 1.568 33.904 32.500 -0.273 0.000 1.265 10 K HN 0.444 nan 8.250 nan 0.000 0.432 11 Q N 1.349 120.824 119.800 -0.541 0.000 2.297 11 Q HA 0.556 4.896 4.340 0.000 0.000 0.269 11 Q C -0.999 174.534 176.000 -0.778 0.000 1.051 11 Q CA -0.871 54.578 55.803 -0.589 0.000 0.869 11 Q CB 1.497 30.094 28.738 -0.234 0.000 1.346 11 Q HN 0.494 nan 8.270 nan 0.000 0.457 12 Y N -1.277 119.013 120.300 -0.015 0.000 2.677 12 Y HA 0.472 5.022 4.550 -0.000 0.000 0.334 12 Y C -0.764 175.095 175.900 -0.068 0.000 1.154 12 Y CA -1.347 56.731 58.100 -0.036 0.000 1.070 12 Y CB 1.672 40.110 38.460 -0.037 0.000 1.294 12 Y HN 0.653 nan 8.280 nan 0.000 0.475 13 R N 1.901 122.455 120.500 0.089 0.000 2.278 13 R HA 0.624 4.964 4.340 0.000 0.000 0.322 13 R C -1.585 174.629 176.300 -0.143 0.000 1.058 13 R CA -0.482 55.535 56.100 -0.137 0.000 0.991 13 R CB 0.086 30.267 30.300 -0.199 0.000 1.140 13 R HN 0.603 nan 8.270 nan 0.000 0.518 14 V N -0.071 119.770 119.914 -0.122 0.000 2.716 14 V HA 0.630 4.750 4.120 0.000 0.000 0.304 14 V C -0.005 176.012 176.094 -0.128 0.000 1.053 14 V CA -0.629 61.614 62.300 -0.096 0.000 0.984 14 V CB 1.677 33.486 31.823 -0.024 0.000 1.021 14 V HN 0.768 nan 8.190 nan 0.000 0.467 15 E N 1.996 122.146 120.200 -0.083 0.000 2.460 15 E HA 0.408 4.758 4.350 0.000 0.000 0.277 15 E C -2.168 174.419 176.600 -0.023 0.000 1.010 15 E CA -1.726 54.641 56.400 -0.056 0.000 0.838 15 E CB 2.558 32.217 29.700 -0.068 0.000 1.448 15 E HN 0.512 nan 8.360 nan 0.000 0.462 16 P HA -0.215 nan 4.420 nan 0.000 0.209 16 P C 0.300 177.597 177.300 -0.006 0.000 1.080 16 P CA 1.401 64.502 63.100 0.001 0.000 0.971 16 P CB 0.035 31.738 31.700 0.005 0.000 0.768 17 G N -1.668 107.126 108.800 -0.010 0.000 2.682 17 G HA2 0.567 4.527 3.960 0.000 0.000 0.300 17 G HA3 0.567 4.527 3.960 0.000 0.000 0.300 17 G C -0.527 174.361 174.900 -0.021 0.000 1.391 17 G CA -0.317 44.774 45.100 -0.014 0.000 0.990 17 G HN 0.367 nan 8.290 nan 0.000 0.501 18 L N -0.628 120.579 121.223 -0.026 0.000 1.376 18 L HA 0.577 4.917 4.340 0.000 0.000 0.037 18 L C -0.393 176.454 176.870 -0.039 0.000 1.706 18 L CA 0.258 55.079 54.840 -0.032 0.000 0.998 18 L CB -1.345 40.690 42.059 -0.039 0.000 1.831 18 L HN 1.175 nan 8.230 nan 0.000 0.396 19 K N 0.161 120.525 120.400 -0.059 0.000 7.163 19 K HA -0.042 4.278 4.320 0.000 0.000 0.574 19 K C -0.706 175.856 176.600 -0.065 0.000 2.584 19 K CA 1.467 57.707 56.287 -0.078 0.000 2.032 19 K CB -0.390 32.071 32.500 -0.065 0.000 2.177 19 K HN 0.616 nan 8.250 nan 0.000 0.203 20 L N 1.477 122.645 121.223 -0.092 0.000 2.931 20 L HA 0.645 4.985 4.340 0.000 0.000 0.225 20 L C -0.049 176.803 176.870 -0.030 0.000 1.998 20 L CA 0.002 54.803 54.840 -0.064 0.000 2.541 20 L CB -0.407 41.590 42.059 -0.103 0.000 2.490 20 L HN 0.814 nan 8.230 nan 0.000 0.610 21 R N 0.346 120.804 120.500 -0.070 0.000 2.549 21 R HA 0.690 5.030 4.340 0.000 0.000 0.267 21 R C -0.831 175.438 176.300 -0.051 0.000 1.045 21 R CA -0.594 55.525 56.100 0.032 0.000 1.115 21 R CB 0.244 30.409 30.300 -0.225 0.000 1.121 21 R HN 0.307 nan 8.270 nan 0.000 0.543 22 V N -3.288 116.659 119.914 0.056 0.000 3.138 22 V HA 0.371 4.491 4.120 0.000 0.000 0.307 22 V C -0.754 175.415 176.094 0.125 0.000 0.985 22 V CA -1.009 61.312 62.300 0.033 0.000 1.291 22 V CB -0.314 31.498 31.823 -0.018 0.000 0.933 22 V HN 0.730 nan 8.190 nan 0.000 0.504 23 E N 0.616 120.896 120.200 0.132 0.000 8.880 23 E HA -0.188 4.162 4.350 0.000 0.000 0.183 23 E C -0.300 176.361 176.600 0.102 0.000 1.450 23 E CA 0.534 57.005 56.400 0.119 0.000 2.521 23 E CB -0.080 29.683 29.700 0.105 0.000 1.229 23 E HN 0.748 nan 8.360 nan 0.000 0.443 24 K N 0.537 120.964 120.400 0.045 0.000 2.143 24 K HA 0.544 4.864 4.320 0.000 0.000 0.272 24 K C -0.107 176.471 176.600 -0.037 0.000 1.001 24 K CA -0.373 55.888 56.287 -0.042 0.000 0.915 24 K CB 0.486 32.943 32.500 -0.072 0.000 1.047 24 K HN 0.257 nan 8.250 nan 0.000 0.458 25 L N 2.365 123.537 121.223 -0.084 0.000 2.482 25 L HA 0.131 4.471 4.340 0.000 0.000 0.269 25 L C -0.629 176.219 176.870 -0.036 0.000 0.967 25 L CA -0.776 54.051 54.840 -0.021 0.000 0.851 25 L CB 1.961 44.044 42.059 0.040 0.000 1.242 25 L HN 0.577 nan 8.230 nan 0.000 0.404 26 D N 3.352 123.743 120.400 -0.016 0.000 2.449 26 D HA 0.352 4.992 4.640 0.000 0.000 0.278 26 D C -0.162 176.168 176.300 0.051 0.000 1.417 26 D CA 0.727 54.729 54.000 0.004 0.000 1.192 26 D CB 0.377 41.181 40.800 0.007 0.000 1.129 26 D HN 0.591 nan 8.370 nan 0.000 0.539 27 A N 3.087 125.977 122.820 0.117 0.000 2.581 27 A HA 0.453 4.773 4.320 0.000 0.000 0.290 27 A C -0.463 177.217 177.584 0.159 0.000 1.119 27 A CA -0.896 51.220 52.037 0.132 0.000 0.670 27 A CB 0.920 19.994 19.000 0.124 0.000 1.280 27 A HN 0.376 nan 8.150 nan 0.000 0.425 28 E N 0.939 121.167 120.200 0.047 0.000 2.408 28 E HA 0.197 4.547 4.350 0.000 0.000 0.259 28 E C -1.387 175.115 176.600 -0.163 0.000 1.110 28 E CA -1.317 55.066 56.400 -0.029 0.000 0.929 28 E CB 0.807 30.489 29.700 -0.029 0.000 0.971 28 E HN 0.452 nan 8.360 nan 0.000 0.438 29 P HA -0.087 nan 4.420 nan 0.000 0.217 29 P C 0.685 177.864 177.300 -0.202 0.000 1.154 29 P CA 1.126 64.024 63.100 -0.336 0.000 0.841 29 P CB 0.286 31.845 31.700 -0.236 0.000 0.788 30 G N -1.239 107.486 108.800 -0.124 0.000 3.575 30 G HA2 0.478 4.438 3.960 0.000 0.000 0.273 30 G HA3 0.478 4.438 3.960 0.000 0.000 0.273 30 G C 0.719 175.585 174.900 -0.056 0.000 1.053 30 G CA 0.372 45.423 45.100 -0.082 0.000 0.803 30 G HN 0.435 nan 8.290 nan 0.000 0.528 31 A N 0.022 122.811 122.820 -0.053 0.000 2.790 31 A HA 0.844 5.164 4.320 0.000 0.000 0.225 31 A C 0.534 178.106 177.584 -0.019 0.000 1.904 31 A CA 0.278 52.299 52.037 -0.027 0.000 0.878 31 A CB 0.335 19.325 19.000 -0.016 0.000 1.774 31 A HN 0.255 nan 8.150 nan 0.000 0.714 32 T N -2.274 112.277 114.554 -0.005 0.000 2.769 32 T HA 0.551 4.901 4.350 0.000 0.000 0.306 32 T C -0.956 173.752 174.700 0.013 0.000 1.400 32 T CA 0.254 62.356 62.100 0.002 0.000 1.007 32 T CB 1.348 70.216 68.868 0.001 0.000 1.392 32 T HN 1.691 nan 8.240 nan 0.000 0.500 33 V N -1.243 118.682 119.914 0.019 0.000 3.202 33 V HA 0.895 5.015 4.120 0.000 0.000 0.306 33 V C -1.425 174.684 176.094 0.024 0.000 1.283 33 V CA -0.960 61.355 62.300 0.024 0.000 1.065 33 V CB 2.213 34.056 31.823 0.033 0.000 1.079 33 V HN 0.960 nan 8.190 nan 0.000 0.448 34 E N 0.777 120.992 120.200 0.026 0.000 2.234 34 E HA 0.486 4.836 4.350 0.000 0.000 0.266 34 E C -1.617 175.001 176.600 0.029 0.000 0.877 34 E CA -0.849 55.567 56.400 0.025 0.000 0.758 34 E CB 2.084 31.796 29.700 0.021 0.000 1.170 34 E HN 0.732 nan 8.360 nan 0.000 0.415 35 L N 7.098 128.341 121.223 0.033 0.000 2.657 35 L HA 0.230 4.570 4.340 0.000 0.000 0.239 35 L C -1.629 175.260 176.870 0.032 0.000 1.215 35 L CA -1.506 53.356 54.840 0.037 0.000 1.161 35 L CB 0.356 42.443 42.059 0.047 0.000 1.436 35 L HN 0.495 nan 8.230 nan 0.000 0.414 36 P HA -0.161 nan 4.420 nan 0.000 0.219 36 P C 0.751 178.065 177.300 0.024 0.000 1.144 36 P CA 0.958 64.072 63.100 0.023 0.000 0.806 36 P CB -0.132 31.579 31.700 0.019 0.000 0.771 37 V N -0.717 119.212 119.914 0.025 0.000 2.390 37 V HA 0.256 4.376 4.120 0.000 0.000 0.260 37 V C 0.224 176.336 176.094 0.030 0.000 1.043 37 V CA 0.008 62.322 62.300 0.023 0.000 1.047 37 V CB -0.648 31.187 31.823 0.021 0.000 1.066 37 V HN -0.043 nan 8.190 nan 0.000 0.481 38 L N 6.367 127.608 121.223 0.030 0.000 2.470 38 L HA 0.631 4.971 4.340 0.000 0.000 0.268 38 L C -1.535 175.359 176.870 0.041 0.000 0.964 38 L CA -0.543 54.321 54.840 0.039 0.000 0.839 38 L CB 2.033 44.116 42.059 0.040 0.000 1.276 38 L HN 0.491 nan 8.230 nan 0.000 0.403 39 L N 6.898 128.154 121.223 0.054 0.000 2.491 39 L HA 0.573 4.913 4.340 0.000 0.000 0.267 39 L C -0.443 176.480 176.870 0.088 0.000 0.971 39 L CA -0.594 54.279 54.840 0.055 0.000 0.857 39 L CB 1.404 43.490 42.059 0.045 0.000 1.226 39 L HN 0.596 nan 8.230 nan 0.000 0.408 40 L N 1.599 122.869 121.223 0.077 0.000 0.586 40 L HA -0.041 4.299 4.340 0.000 0.000 0.356 40 L C 0.406 177.360 176.870 0.141 0.000 0.958 40 L CA 1.012 55.908 54.840 0.094 0.000 1.223 40 L CB -1.323 40.815 42.059 0.130 0.000 0.019 40 L HN 0.910 nan 8.230 nan 0.000 0.091 41 G N -0.903 107.962 108.800 0.108 0.000 2.706 41 G HA2 0.611 4.571 3.960 0.000 0.000 0.307 41 G HA3 0.611 4.571 3.960 0.000 0.000 0.307 41 G C 0.347 175.268 174.900 0.035 0.000 1.307 41 G CA 0.146 45.339 45.100 0.155 0.000 0.790 41 G HN 1.189 nan 8.290 nan 0.000 0.503 42 G N -0.764 108.083 108.800 0.078 0.000 3.314 42 G HA2 0.412 4.372 3.960 0.000 0.000 0.238 42 G HA3 0.412 4.372 3.960 0.000 0.000 0.238 42 G C 0.190 175.044 174.900 -0.076 0.000 1.184 42 G CA 0.149 45.230 45.100 -0.031 0.000 0.806 42 G HN 0.306 nan 8.290 nan 0.000 0.536 43 E N 0.756 120.914 120.200 -0.071 0.000 3.191 43 E HA 0.114 4.464 4.350 0.000 0.000 0.192 43 E C -0.297 176.262 176.600 -0.068 0.000 0.972 43 E CA -0.368 55.998 56.400 -0.056 0.000 1.266 43 E CB 0.359 30.046 29.700 -0.021 0.000 1.076 43 E HN 0.408 nan 8.360 nan 0.000 0.462 44 K N -0.078 120.254 120.400 -0.113 0.000 5.829 44 K HA -0.141 4.179 4.320 0.000 0.000 0.459 44 K C 0.532 177.100 176.600 -0.054 0.000 1.139 44 K CA 0.657 56.886 56.287 -0.097 0.000 1.349 44 K CB -1.543 30.911 32.500 -0.077 0.000 1.801 44 K HN 0.074 nan 8.250 nan 0.000 0.385 45 T N 0.086 114.615 114.554 -0.041 0.000 3.035 45 T HA 0.070 4.420 4.350 0.000 0.000 0.259 45 T C 1.233 175.931 174.700 -0.004 0.000 1.078 45 T CA 0.427 62.522 62.100 -0.008 0.000 1.132 45 T CB 0.193 69.071 68.868 0.017 0.000 0.900 45 T HN 0.489 nan 8.240 nan 0.000 0.480 46 V N 1.317 121.225 119.914 -0.009 0.000 3.899 46 V HA -0.220 3.900 4.120 0.000 0.000 0.553 46 V C -0.511 175.587 176.094 0.007 0.000 0.722 46 V CA 1.202 63.500 62.300 -0.003 0.000 2.125 46 V CB -0.011 31.808 31.823 -0.008 0.000 2.498 46 V HN 0.743 nan 8.190 nan 0.000 0.525 47 V N -0.810 119.108 119.914 0.007 0.000 3.767 47 V HA 0.628 4.748 4.120 0.000 0.000 0.303 47 V C 0.953 177.051 176.094 0.006 0.000 0.949 47 V CA 0.672 62.978 62.300 0.009 0.000 1.396 47 V CB 0.088 31.920 31.823 0.015 0.000 0.768 47 V HN 2.054 nan 8.190 nan 0.000 0.486 48 G N 3.256 112.058 108.800 0.004 0.000 2.679 48 G HA2 -0.235 3.725 3.960 0.000 0.000 0.222 48 G HA3 -0.235 3.725 3.960 0.000 0.000 0.222 48 G C 0.724 175.626 174.900 0.003 0.000 1.164 48 G CA 2.215 47.316 45.100 0.002 0.000 0.769 48 G HN 1.204 nan 8.290 nan 0.000 0.610 49 T N -2.593 111.963 114.554 0.004 0.000 2.889 49 T HA 0.574 4.924 4.350 0.000 0.000 0.278 49 T C -1.451 173.252 174.700 0.005 0.000 0.995 49 T CA -1.186 60.916 62.100 0.004 0.000 0.966 49 T CB 1.810 70.680 68.868 0.004 0.000 1.237 49 T HN -0.057 nan 8.240 nan 0.000 0.591 50 P HA -0.138 nan 4.420 nan 0.000 0.205 50 P C 0.815 178.120 177.300 0.008 0.000 1.046 50 P CA 0.829 63.932 63.100 0.005 0.000 0.968 50 P CB -0.333 31.369 31.700 0.003 0.000 0.753 51 V N -1.701 118.219 119.914 0.010 0.000 3.743 51 V HA 0.193 4.313 4.120 0.000 0.000 0.274 51 V C 0.924 177.027 176.094 0.015 0.000 1.001 51 V CA -0.312 61.997 62.300 0.014 0.000 0.890 51 V CB 0.919 32.750 31.823 0.014 0.000 1.225 51 V HN -0.144 nan 8.190 nan 0.000 0.411 52 V N 0.801 120.726 119.914 0.017 0.000 2.666 52 V HA 0.314 4.434 4.120 0.000 0.000 0.306 52 V C 0.517 176.620 176.094 0.015 0.000 1.156 52 V CA 0.105 62.414 62.300 0.016 0.000 1.274 52 V CB -1.282 30.553 31.823 0.021 0.000 1.536 52 V HN 0.975 nan 8.190 nan 0.000 0.640 53 E N 1.777 121.985 120.200 0.013 0.000 3.651 53 E HA -0.295 4.055 4.350 0.000 0.000 0.361 53 E C 0.991 177.599 176.600 0.013 0.000 1.585 53 E CA 1.229 57.636 56.400 0.012 0.000 1.999 53 E CB -0.881 28.824 29.700 0.010 0.000 1.793 53 E HN 0.811 nan 8.360 nan 0.000 0.424 54 G N 0.632 109.439 108.800 0.012 0.000 2.298 54 G HA2 0.309 4.269 3.960 0.000 0.000 0.284 54 G HA3 0.309 4.269 3.960 0.000 0.000 0.284 54 G C -0.476 174.433 174.900 0.015 0.000 1.013 54 G CA 0.506 45.614 45.100 0.013 0.000 1.365 54 G HN 0.829 nan 8.290 nan 0.000 0.415 55 A N 1.792 124.622 122.820 0.018 0.000 2.158 55 A HA 0.593 4.913 4.320 0.000 0.000 0.289 55 A C -0.243 177.356 177.584 0.025 0.000 0.995 55 A CA 0.013 52.063 52.037 0.021 0.000 0.915 55 A CB 0.176 19.189 19.000 0.023 0.000 1.002 55 A HN 2.064 nan 8.150 nan 0.000 0.343 56 S N 0.799 116.514 115.700 0.025 0.000 2.618 56 S HA 0.869 5.339 4.470 0.000 0.000 0.277 56 S C -0.938 173.680 174.600 0.029 0.000 1.138 56 S CA -0.311 57.906 58.200 0.027 0.000 0.844 56 S CB 1.641 64.855 63.200 0.024 0.000 1.127 56 S HN 2.132 nan 8.310 nan 0.000 0.474 57 V N 1.400 121.334 119.914 0.032 0.000 2.532 57 V HA 0.755 4.875 4.120 0.000 0.000 0.295 57 V C -1.077 175.033 176.094 0.027 0.000 1.041 57 V CA -0.557 61.761 62.300 0.031 0.000 0.926 57 V CB 1.628 33.473 31.823 0.036 0.000 0.992 57 V HN 0.874 nan 8.190 nan 0.000 0.457 58 V N 7.080 127.008 119.914 0.022 0.000 2.304 58 V HA 0.725 4.845 4.120 0.000 0.000 0.278 58 V C 0.406 176.509 176.094 0.015 0.000 1.018 58 V CA -0.062 62.249 62.300 0.018 0.000 0.814 58 V CB 1.078 32.910 31.823 0.015 0.000 1.021 58 V HN 1.107 nan 8.190 nan 0.000 0.440 59 A N 4.136 126.965 122.820 0.016 0.000 2.295 59 A HA 0.759 5.079 4.320 0.000 0.000 0.318 59 A C -0.156 177.434 177.584 0.009 0.000 1.134 59 A CA -0.558 51.485 52.037 0.010 0.000 0.827 59 A CB 1.011 20.018 19.000 0.011 0.000 1.136 59 A HN 0.767 nan 8.150 nan 0.000 0.493 60 E N 0.718 120.919 120.200 0.002 0.000 2.231 60 E HA 0.423 4.773 4.350 0.000 0.000 0.277 60 E C -1.058 175.539 176.600 -0.005 0.000 0.999 60 E CA -0.582 55.817 56.400 -0.003 0.000 0.827 60 E CB 1.603 31.298 29.700 -0.008 0.000 1.101 60 E HN 0.524 nan 8.360 nan 0.000 0.393 61 V N 6.584 126.492 119.914 -0.010 0.000 2.427 61 V HA 0.066 4.186 4.120 0.000 0.000 0.268 61 V C 0.190 176.251 176.094 -0.055 0.000 1.046 61 V CA -0.351 61.936 62.300 -0.021 0.000 0.970 61 V CB 0.557 32.370 31.823 -0.015 0.000 1.001 61 V HN 0.673 nan 8.190 nan 0.000 0.476 62 L N 7.616 128.809 121.223 -0.049 0.000 2.779 62 L HA 0.470 4.810 4.340 0.000 0.000 0.239 62 L C 1.101 177.904 176.870 -0.111 0.000 1.245 62 L CA 1.168 55.969 54.840 -0.066 0.000 1.064 62 L CB -1.697 40.340 42.059 -0.036 0.000 1.350 62 L HN 1.070 nan 8.230 nan 0.000 0.455 63 G N -0.356 108.327 108.800 -0.196 0.000 2.710 63 G HA2 -0.165 3.795 3.960 0.000 0.000 0.668 63 G HA3 -0.165 3.795 3.960 0.000 0.000 0.668 63 G C -0.627 174.092 174.900 -0.302 0.000 1.320 63 G CA -0.796 44.111 45.100 -0.323 0.000 0.860 63 G HN 0.357 nan 8.290 nan 0.000 0.538 64 H N -0.344 118.617 119.070 -0.181 0.000 2.616 64 H HA 0.813 5.369 4.556 0.000 0.000 0.353 64 H C 0.783 175.856 175.328 -0.425 0.000 1.170 64 H CA 0.114 55.990 56.048 -0.287 0.000 1.212 64 H CB 1.379 31.026 29.762 -0.191 0.000 1.653 64 H HN 1.297 nan 8.280 nan 0.000 0.537 65 G N -0.327 108.110 108.800 -0.605 0.000 2.727 65 G HA2 0.513 4.473 3.960 0.000 0.000 0.289 65 G HA3 0.513 4.473 3.960 0.000 0.000 0.289 65 G C -1.271 173.425 174.900 -0.340 0.000 1.418 65 G CA -0.909 43.785 45.100 -0.676 0.000 0.818 65 G HN 0.456 nan 8.290 nan 0.000 0.486 66 R N 0.208 120.749 120.500 0.068 0.000 2.467 66 R HA 0.515 4.855 4.340 0.000 0.000 0.299 66 R C 0.713 177.175 176.300 0.269 0.000 1.120 66 R CA -0.183 56.032 56.100 0.191 0.000 0.940 66 R CB 0.640 30.973 30.300 0.053 0.000 1.161 66 R HN 0.977 nan 8.270 nan 0.000 0.506 67 G N 2.784 111.752 108.800 0.280 0.000 3.026 67 G HA2 -0.219 3.741 3.960 0.000 0.000 0.232 67 G HA3 -0.219 3.741 3.960 0.000 0.000 0.232 67 G C -0.119 174.772 174.900 -0.016 0.000 1.241 67 G CA -0.141 44.967 45.100 0.014 0.000 0.858 67 G HN 0.529 nan 8.290 nan 0.000 0.592 68 K N -0.331 120.042 120.400 -0.045 0.000 2.156 68 K HA 0.233 4.553 4.320 0.000 0.000 0.242 68 K C 0.540 177.119 176.600 -0.034 0.000 1.033 68 K CA 0.012 56.282 56.287 -0.028 0.000 0.878 68 K CB 0.408 32.890 32.500 -0.030 0.000 1.057 68 K HN 0.401 nan 8.250 nan 0.000 0.505 69 K N 2.439 122.829 120.400 -0.017 0.000 2.263 69 K HA 0.301 4.621 4.320 0.000 0.000 0.272 69 K C -0.916 175.694 176.600 0.017 0.000 1.033 69 K CA -0.277 56.005 56.287 -0.008 0.000 0.884 69 K CB 0.435 32.932 32.500 -0.005 0.000 1.107 69 K HN 0.477 nan 8.250 nan 0.000 0.460 70 I N 6.169 126.768 120.570 0.049 0.000 2.339 70 I HA 0.214 4.384 4.170 0.000 0.000 0.290 70 I C -0.376 175.788 176.117 0.079 0.000 0.994 70 I CA -0.848 60.495 61.300 0.072 0.000 1.191 70 I CB 1.352 39.427 38.000 0.126 0.000 1.343 70 I HN 0.448 nan 8.210 nan 0.000 0.458 71 L N 7.518 128.770 121.223 0.049 0.000 2.255 71 L HA 0.358 4.698 4.340 0.000 0.000 0.289 71 L C -0.178 176.713 176.870 0.035 0.000 1.046 71 L CA -0.810 54.053 54.840 0.039 0.000 0.816 71 L CB 1.239 43.311 42.059 0.022 0.000 1.197 71 L HN 0.395 nan 8.230 nan 0.000 0.427 72 V N 1.123 121.058 119.914 0.035 0.000 2.394 72 V HA 0.723 4.843 4.120 0.000 0.000 0.282 72 V C 0.151 176.256 176.094 0.019 0.000 1.031 72 V CA -0.460 61.854 62.300 0.023 0.000 0.881 72 V CB 1.249 33.077 31.823 0.009 0.000 0.982 72 V HN 0.764 nan 8.190 nan 0.000 0.451 73 S N 3.196 118.911 115.700 0.026 0.000 2.594 73 S HA 0.715 5.185 4.470 0.000 0.000 0.296 73 S C -0.769 173.871 174.600 0.066 0.000 1.124 73 S CA -1.043 57.172 58.200 0.026 0.000 1.011 73 S CB 1.644 64.852 63.200 0.013 0.000 1.016 73 S HN 0.809 nan 8.310 nan 0.000 0.485 74 K N 1.267 121.715 120.400 0.081 0.000 2.139 74 K HA 0.744 5.064 4.320 0.000 0.000 0.243 74 K C -1.485 175.291 176.600 0.293 0.000 0.983 74 K CA -0.786 55.602 56.287 0.169 0.000 0.890 74 K CB 1.034 33.645 32.500 0.186 0.000 1.090 74 K HN 0.584 nan 8.250 nan 0.000 0.445 75 F N 1.306 121.351 119.950 0.159 0.000 2.881 75 F HA 0.269 4.796 4.527 -0.000 0.000 0.348 75 F C -1.727 174.179 175.800 0.177 0.000 1.240 75 F CA -0.843 57.268 58.000 0.184 0.000 1.130 75 F CB 1.053 40.107 39.000 0.090 0.000 1.417 75 F HN 0.279 nan 8.300 nan 0.000 0.585 76 K N 5.425 125.852 120.400 0.045 0.000 2.316 76 K HA 0.751 5.071 4.320 0.000 0.000 0.267 76 K C 0.050 176.356 176.600 -0.490 0.000 1.025 76 K CA -0.678 55.413 56.287 -0.328 0.000 0.896 76 K CB 1.668 33.971 32.500 -0.329 0.000 1.124 76 K HN 0.701 nan 8.250 nan 0.000 0.451 77 A N 2.658 125.020 122.820 -0.764 0.000 2.429 77 A HA 0.053 4.373 4.320 0.000 0.000 0.242 77 A C 0.374 177.877 177.584 -0.134 0.000 1.088 77 A CA 0.144 51.868 52.037 -0.521 0.000 0.784 77 A CB -0.036 18.733 19.000 -0.385 0.000 1.038 77 A HN 0.926 nan 8.150 nan 0.000 0.501 78 K N -1.336 119.071 120.400 0.011 0.000 3.086 78 K HA -0.209 4.111 4.320 0.000 0.000 0.288 78 K C 0.339 176.963 176.600 0.041 0.000 1.127 78 K CA 1.121 57.430 56.287 0.037 0.000 0.854 78 K CB -1.702 30.799 32.500 0.001 0.000 1.213 78 K HN 0.565 nan 8.250 nan 0.000 0.456 79 V N -0.616 119.336 119.914 0.063 0.000 3.346 79 V HA 0.064 4.184 4.120 0.000 0.000 0.309 79 V C 0.394 176.582 176.094 0.156 0.000 1.457 79 V CA -0.306 62.037 62.300 0.073 0.000 1.069 79 V CB 0.617 32.449 31.823 0.015 0.000 0.944 79 V HN 0.287 nan 8.190 nan 0.000 0.449 80 Q N 0.190 120.118 119.800 0.213 0.000 2.460 80 Q HA -0.253 4.087 4.340 0.000 0.000 0.311 80 Q C -0.663 175.502 176.000 0.275 0.000 1.396 80 Q CA 0.774 56.704 55.803 0.212 0.000 0.838 80 Q CB -1.551 27.266 28.738 0.132 0.000 1.140 80 Q HN 0.850 nan 8.270 nan 0.000 0.415 81 Y N 0.296 120.717 120.300 0.202 0.000 2.447 81 Y HA 0.555 5.106 4.550 0.000 0.000 0.325 81 Y C -0.336 175.691 175.900 0.212 0.000 0.976 81 Y CA -0.765 57.432 58.100 0.162 0.000 1.280 81 Y CB 0.755 39.281 38.460 0.110 0.000 1.104 81 Y HN 0.060 nan 8.280 nan 0.000 0.486 82 R N 4.295 124.705 120.500 -0.149 0.000 2.686 82 R HA 0.691 5.031 4.340 0.000 0.000 0.283 82 R C -1.272 174.874 176.300 -0.257 0.000 0.978 82 R CA -0.975 55.039 56.100 -0.143 0.000 0.897 82 R CB 1.585 31.820 30.300 -0.108 0.000 1.192 82 R HN 0.487 nan 8.270 nan 0.000 0.457 83 R N 1.324 121.710 120.500 -0.190 0.000 2.651 83 R HA 0.494 4.834 4.340 0.000 0.000 0.278 83 R C -1.210 175.046 176.300 -0.073 0.000 1.010 83 R CA -0.929 55.079 56.100 -0.153 0.000 0.896 83 R CB 2.455 32.649 30.300 -0.177 0.000 1.211 83 R HN 0.583 nan 8.270 nan 0.000 0.456 84 K N 1.952 122.318 120.400 -0.056 0.000 2.565 84 K HA 0.377 4.697 4.320 0.000 0.000 0.249 84 K C -1.270 175.322 176.600 -0.013 0.000 0.958 84 K CA -0.427 55.843 56.287 -0.028 0.000 0.806 84 K CB 1.665 34.145 32.500 -0.032 0.000 1.194 84 K HN 0.394 nan 8.250 nan 0.000 0.434 85 K N 1.884 122.286 120.400 0.004 0.000 2.397 85 K HA 0.399 4.719 4.320 0.000 0.000 0.253 85 K C -0.666 175.960 176.600 0.043 0.000 0.932 85 K CA -0.922 55.377 56.287 0.020 0.000 0.795 85 K CB 2.049 34.563 32.500 0.023 0.000 1.159 85 K HN 0.780 nan 8.250 nan 0.000 0.424 86 G N 1.886 110.715 108.800 0.048 0.000 2.322 86 G HA2 0.254 4.214 3.960 0.000 0.000 0.309 86 G HA3 0.254 4.214 3.960 0.000 0.000 0.309 86 G C -1.248 173.710 174.900 0.097 0.000 1.121 86 G CA 0.018 45.150 45.100 0.053 0.000 0.886 86 G HN 0.636 nan 8.290 nan 0.000 0.447 87 H N 1.719 120.793 119.070 0.006 0.000 2.689 87 H HA 0.577 5.133 4.556 0.000 0.000 0.346 87 H C -0.362 174.973 175.328 0.012 0.000 1.037 87 H CA -0.920 55.134 56.048 0.009 0.000 1.234 87 H CB 1.100 30.867 29.762 0.008 0.000 1.572 87 H HN 0.390 nan 8.280 nan 0.000 0.524 88 R N 4.715 124.858 120.500 -0.595 0.000 2.472 88 R HA 0.153 4.493 4.340 0.000 0.000 0.294 88 R C -0.739 175.261 176.300 -0.501 0.000 1.243 88 R CA -1.025 54.805 56.100 -0.451 0.000 1.023 88 R CB 1.558 31.760 30.300 -0.163 0.000 1.157 88 R HN 0.593 nan 8.270 nan 0.000 0.530 89 Q N 3.229 122.704 119.800 -0.541 0.000 2.239 89 Q HA 0.105 4.445 4.340 0.000 0.000 0.286 89 Q C -2.169 173.822 176.000 -0.014 0.000 1.102 89 Q CA -1.090 54.617 55.803 -0.160 0.000 0.936 89 Q CB 0.674 29.437 28.738 0.043 0.000 1.127 89 Q HN 0.269 nan 8.270 nan 0.000 0.380 90 P HA 0.201 nan 4.420 nan 0.000 0.276 90 P C -1.170 176.290 177.300 0.267 0.000 1.252 90 P CA -0.099 63.093 63.100 0.153 0.000 0.802 90 P CB 0.608 32.333 31.700 0.041 0.000 1.035 91 Y N -2.677 117.602 120.300 -0.034 0.000 2.967 91 Y HA 0.811 5.361 4.550 0.000 0.000 0.311 91 Y C -1.323 174.574 175.900 -0.005 0.000 1.555 91 Y CA -1.236 56.850 58.100 -0.023 0.000 1.084 91 Y CB 0.150 38.607 38.460 -0.005 0.000 1.508 91 Y HN 0.399 nan 8.280 nan 0.000 0.457 92 T N -1.273 113.329 114.554 0.082 0.000 3.335 92 T HA 0.382 4.732 4.350 0.000 0.000 0.321 92 T C -1.298 173.489 174.700 0.145 0.000 0.960 92 T CA -0.748 61.415 62.100 0.105 0.000 1.034 92 T CB 1.218 70.209 68.868 0.205 0.000 1.040 92 T HN 0.741 nan 8.240 nan 0.000 0.454 93 E N 2.605 122.851 120.200 0.078 0.000 2.383 93 E HA 0.456 4.806 4.350 0.000 0.000 0.264 93 E C -0.347 176.287 176.600 0.056 0.000 1.050 93 E CA -0.388 56.078 56.400 0.110 0.000 0.896 93 E CB 0.896 30.633 29.700 0.061 0.000 0.982 93 E HN 0.540 nan 8.360 nan 0.000 0.424 94 L N 2.765 124.012 121.223 0.040 0.000 2.309 94 L HA 0.599 4.939 4.340 0.000 0.000 0.261 94 L C -0.744 176.124 176.870 -0.004 0.000 1.021 94 L CA -0.980 53.867 54.840 0.012 0.000 0.823 94 L CB 1.724 43.787 42.059 0.007 0.000 1.366 94 L HN 0.374 nan 8.230 nan 0.000 0.423 95 L N 2.497 123.716 121.223 -0.007 0.000 2.470 95 L HA 0.468 4.808 4.340 0.000 0.000 0.268 95 L C -1.057 175.807 176.870 -0.011 0.000 0.964 95 L CA -0.682 54.150 54.840 -0.013 0.000 0.839 95 L CB 2.122 44.175 42.059 -0.010 0.000 1.276 95 L HN 0.422 nan 8.230 nan 0.000 0.403 96 I N 5.201 125.762 120.570 -0.016 0.000 2.396 96 I HA 0.143 4.313 4.170 0.000 0.000 0.289 96 I C 0.928 177.042 176.117 -0.005 0.000 1.056 96 I CA 0.060 61.353 61.300 -0.010 0.000 1.365 96 I CB 1.127 39.116 38.000 -0.018 0.000 1.407 96 I HN 0.662 nan 8.210 nan 0.000 0.509 97 K N 4.239 124.640 120.400 0.001 0.000 2.287 97 K HA 0.183 4.503 4.320 0.000 0.000 0.199 97 K C 0.582 177.186 176.600 0.007 0.000 1.061 97 K CA 0.576 56.864 56.287 0.003 0.000 0.976 97 K CB 1.093 33.595 32.500 0.003 0.000 0.898 97 K HN 0.731 nan 8.250 nan 0.000 0.492 98 E N 0.681 120.887 120.200 0.011 0.000 2.392 98 E HA 0.097 4.447 4.350 0.000 0.000 0.281 98 E C -1.536 175.076 176.600 0.021 0.000 1.088 98 E CA -0.479 55.930 56.400 0.015 0.000 0.850 98 E CB 1.152 30.860 29.700 0.014 0.000 1.267 98 E HN -0.067 nan 8.360 nan 0.000 0.438 99 I N 0.938 121.524 120.570 0.027 0.000 2.389 99 I HA 0.564 4.734 4.170 0.000 0.000 0.288 99 I C -0.163 175.973 176.117 0.032 0.000 0.999 99 I CA -0.794 60.527 61.300 0.034 0.000 1.129 99 I CB 0.590 38.619 38.000 0.048 0.000 1.288 99 I HN 0.572 nan 8.210 nan 0.000 0.444 100 R N 4.120 124.638 120.500 0.029 0.000 2.740 100 R HA 0.963 5.303 4.340 0.000 0.000 0.282 100 R C -0.532 175.784 176.300 0.026 0.000 0.969 100 R CA -0.738 55.377 56.100 0.025 0.000 0.918 100 R CB 2.425 32.737 30.300 0.020 0.000 1.175 100 R HN 0.860 nan 8.270 nan 0.000 0.464 101 G N 0.000 108.814 108.800 0.023 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.113 45.100 0.022 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925