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 2xqe_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 0.000 176.437 176.300 0.228 0.000 1.140 1 M CA 0.000 55.373 55.300 0.122 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 F N -0.107 119.848 119.950 0.009 0.000 2.715 2 F HA 0.809 5.336 4.527 0.000 0.000 0.318 2 F C -1.581 174.226 175.800 0.013 0.000 1.141 2 F CA -0.103 57.904 58.000 0.011 0.000 0.950 2 F CB 2.030 41.036 39.000 0.010 0.000 1.374 2 F HN 0.664 nan 8.300 nan 0.000 0.477 3 A N 2.770 125.380 122.820 -0.350 0.000 2.573 3 A HA 0.614 4.934 4.320 0.000 0.000 0.312 3 A C -2.131 175.331 177.584 -0.203 0.000 1.041 3 A CA -0.400 51.546 52.037 -0.150 0.000 0.880 3 A CB 0.316 19.255 19.000 -0.101 0.000 1.249 3 A HN 0.609 nan 8.150 nan 0.000 0.385 4 I N 2.609 123.149 120.570 -0.049 0.000 2.410 4 I HA 0.565 4.735 4.170 0.000 0.000 0.286 4 I C -0.550 175.544 176.117 -0.039 0.000 1.009 4 I CA -0.995 60.284 61.300 -0.036 0.000 1.111 4 I CB 1.768 39.789 38.000 0.035 0.000 1.262 4 I HN 0.506 nan 8.210 nan 0.000 0.443 5 V N 7.318 127.193 119.914 -0.066 0.000 2.735 5 V HA 0.461 4.581 4.120 0.000 0.000 0.310 5 V C -0.749 175.237 176.094 -0.180 0.000 1.061 5 V CA -0.575 61.676 62.300 -0.081 0.000 0.913 5 V CB 2.305 34.104 31.823 -0.041 0.000 1.005 5 V HN 0.707 nan 8.190 nan 0.000 0.428 6 K N 3.394 123.702 120.400 -0.154 0.000 2.263 6 K HA 0.563 4.883 4.320 0.000 0.000 0.272 6 K C -0.962 175.547 176.600 -0.152 0.000 1.033 6 K CA -0.201 55.964 56.287 -0.205 0.000 0.884 6 K CB 1.304 33.727 32.500 -0.129 0.000 1.107 6 K HN 0.804 nan 8.250 nan 0.000 0.460 7 T N 2.254 116.691 114.554 -0.195 0.000 2.985 7 T HA 0.420 4.770 4.350 0.000 0.000 0.315 7 T C -0.012 174.677 174.700 -0.018 0.000 1.001 7 T CA 0.361 62.426 62.100 -0.058 0.000 1.016 7 T CB 0.517 69.401 68.868 0.026 0.000 0.993 7 T HN 0.817 nan 8.240 nan 0.000 0.454 8 G N 2.879 111.678 108.800 -0.002 0.000 2.291 8 G HA2 0.162 4.122 3.960 0.000 0.000 0.271 8 G HA3 0.162 4.122 3.960 0.000 0.000 0.271 8 G C 1.161 176.067 174.900 0.010 0.000 1.099 8 G CA 0.504 45.620 45.100 0.027 0.000 0.919 8 G HN 2.165 nan 8.290 nan 0.000 0.496 9 G N -1.129 107.658 108.800 -0.021 0.000 2.180 9 G HA2 -0.281 3.679 3.960 0.000 0.000 0.263 9 G HA3 -0.281 3.679 3.960 0.000 0.000 0.263 9 G C 0.248 175.119 174.900 -0.049 0.000 0.989 9 G CA 1.406 46.490 45.100 -0.026 0.000 0.692 9 G HN 1.303 nan 8.290 nan 0.000 0.526 10 K N 0.394 120.723 120.400 -0.118 0.000 2.613 10 K HA 0.351 4.671 4.320 0.000 0.000 0.248 10 K C 0.156 176.325 176.600 -0.718 0.000 0.959 10 K CA -0.605 55.559 56.287 -0.206 0.000 0.855 10 K CB 1.289 33.825 32.500 0.060 0.000 1.143 10 K HN 0.515 nan 8.250 nan 0.000 0.437 11 Q N 2.739 122.224 119.800 -0.525 0.000 2.261 11 Q HA 0.384 4.724 4.340 0.000 0.000 0.252 11 Q C -0.967 174.727 176.000 -0.510 0.000 0.915 11 Q CA -0.361 55.106 55.803 -0.561 0.000 0.915 11 Q CB 0.714 29.322 28.738 -0.217 0.000 1.204 11 Q HN 0.378 nan 8.270 nan 0.000 0.421 12 Y N -0.417 119.869 120.300 -0.023 0.000 2.634 12 Y HA 0.457 5.007 4.550 0.000 0.000 0.340 12 Y C -0.519 175.331 175.900 -0.083 0.000 1.058 12 Y CA -1.619 56.456 58.100 -0.043 0.000 1.081 12 Y CB 1.234 39.667 38.460 -0.046 0.000 1.295 12 Y HN 0.692 nan 8.280 nan 0.000 0.487 13 R N 1.918 122.451 120.500 0.057 0.000 2.207 13 R HA 0.669 5.009 4.340 0.000 0.000 0.334 13 R C -1.509 174.694 176.300 -0.162 0.000 1.013 13 R CA -0.505 55.493 56.100 -0.170 0.000 0.858 13 R CB 0.348 30.508 30.300 -0.233 0.000 1.094 13 R HN 0.651 nan 8.270 nan 0.000 0.457 14 V N 0.329 120.128 119.914 -0.192 0.000 2.769 14 V HA 0.695 4.815 4.120 0.000 0.000 0.312 14 V C -0.433 175.571 176.094 -0.150 0.000 1.058 14 V CA -0.770 61.456 62.300 -0.124 0.000 0.952 14 V CB 1.804 33.597 31.823 -0.050 0.000 1.019 14 V HN 0.914 nan 8.190 nan 0.000 0.445 15 E N 1.877 122.023 120.200 -0.091 0.000 2.445 15 E HA 0.428 4.778 4.350 0.000 0.000 0.279 15 E C -2.585 173.993 176.600 -0.036 0.000 1.018 15 E CA -1.781 54.581 56.400 -0.063 0.000 0.816 15 E CB 2.327 31.991 29.700 -0.060 0.000 1.356 15 E HN 0.482 nan 8.360 nan 0.000 0.462 16 P HA -0.251 nan 4.420 nan 0.000 0.238 16 P C 0.052 177.342 177.300 -0.017 0.000 0.911 16 P CA 1.286 64.377 63.100 -0.015 0.000 1.085 16 P CB -0.108 31.587 31.700 -0.010 0.000 0.698 17 G N -0.698 108.093 108.800 -0.016 0.000 2.350 17 G HA2 0.533 4.493 3.960 0.000 0.000 0.306 17 G HA3 0.533 4.493 3.960 0.000 0.000 0.306 17 G C -0.042 174.844 174.900 -0.022 0.000 1.094 17 G CA -0.304 44.786 45.100 -0.017 0.000 0.953 17 G HN 0.434 nan 8.290 nan 0.000 0.420 18 L N 0.122 121.329 121.223 -0.027 0.000 1.798 18 L HA 0.538 4.878 4.340 0.000 0.000 0.151 18 L C -0.440 176.403 176.870 -0.045 0.000 1.705 18 L CA -0.703 54.115 54.840 -0.037 0.000 1.031 18 L CB -0.787 41.246 42.059 -0.043 0.000 1.661 18 L HN 0.573 nan 8.230 nan 0.000 0.400 19 K N 1.380 121.744 120.400 -0.060 0.000 6.739 19 K HA -0.093 4.227 4.320 0.000 0.000 0.734 19 K C -0.712 175.826 176.600 -0.104 0.000 2.222 19 K CA 0.536 56.778 56.287 -0.075 0.000 1.670 19 K CB -0.740 31.740 32.500 -0.033 0.000 1.867 19 K HN 0.504 nan 8.250 nan 0.000 0.308 20 L N 3.480 124.600 121.223 -0.172 0.000 2.420 20 L HA 0.339 4.679 4.340 0.000 0.000 0.198 20 L C 1.131 177.884 176.870 -0.194 0.000 1.165 20 L CA 0.140 54.855 54.840 -0.209 0.000 0.863 20 L CB -0.040 41.857 42.059 -0.269 0.000 1.371 20 L HN 0.708 nan 8.230 nan 0.000 0.536 21 R N -0.683 119.666 120.500 -0.253 0.000 2.822 21 R HA 0.355 4.695 4.340 0.000 0.000 0.277 21 R C 0.150 176.421 176.300 -0.050 0.000 1.102 21 R CA 0.249 56.257 56.100 -0.154 0.000 1.207 21 R CB 0.051 30.127 30.300 -0.373 0.000 1.139 21 R HN 0.478 nan 8.270 nan 0.000 0.557 22 V N -3.898 116.082 119.914 0.109 0.000 3.486 22 V HA 0.291 4.411 4.120 0.000 0.000 0.335 22 V C -1.003 175.209 176.094 0.197 0.000 1.506 22 V CA -0.734 61.690 62.300 0.207 0.000 1.206 22 V CB -0.451 31.528 31.823 0.260 0.000 1.049 22 V HN 0.680 nan 8.190 nan 0.000 0.502 23 E N 0.714 121.030 120.200 0.192 0.000 7.553 23 E HA -0.142 4.208 4.350 0.000 0.000 0.436 23 E C -0.080 176.604 176.600 0.140 0.000 0.418 23 E CA 0.552 57.050 56.400 0.163 0.000 0.779 23 E CB -0.214 29.564 29.700 0.131 0.000 0.959 23 E HN 0.785 nan 8.360 nan 0.000 0.263 24 K N 0.936 121.408 120.400 0.119 0.000 2.620 24 K HA -0.010 4.310 4.320 0.000 0.000 0.276 24 K C 0.407 177.066 176.600 0.098 0.000 0.978 24 K CA 0.875 57.223 56.287 0.101 0.000 1.032 24 K CB 0.182 32.694 32.500 0.021 0.000 0.832 24 K HN 0.352 nan 8.250 nan 0.000 0.496 25 L N 1.327 122.626 121.223 0.126 0.000 2.545 25 L HA 0.135 4.475 4.340 0.000 0.000 0.258 25 L C -0.638 176.307 176.870 0.125 0.000 0.942 25 L CA -0.908 53.993 54.840 0.101 0.000 0.855 25 L CB 2.043 44.154 42.059 0.087 0.000 1.374 25 L HN 0.629 nan 8.230 nan 0.000 0.411 26 D N 2.071 122.518 120.400 0.077 0.000 2.382 26 D HA 0.542 5.182 4.640 0.000 0.000 0.259 26 D C -0.238 176.109 176.300 0.078 0.000 1.224 26 D CA 0.855 54.898 54.000 0.072 0.000 0.894 26 D CB 1.136 41.960 40.800 0.039 0.000 1.127 26 D HN 0.705 nan 8.370 nan 0.000 0.487 27 A N 3.751 126.636 122.820 0.108 0.000 3.929 27 A HA 0.513 4.833 4.320 0.000 0.000 0.264 27 A C -1.125 176.506 177.584 0.078 0.000 0.988 27 A CA -0.630 51.444 52.037 0.062 0.000 0.553 27 A CB 0.811 19.824 19.000 0.022 0.000 1.716 27 A HN 0.496 nan 8.150 nan 0.000 0.835 28 E N -0.777 119.417 120.200 -0.010 0.000 2.454 28 E HA 0.420 4.770 4.350 0.000 0.000 0.279 28 E C -2.206 174.313 176.600 -0.135 0.000 1.029 28 E CA -1.250 55.129 56.400 -0.034 0.000 0.831 28 E CB 2.354 32.056 29.700 0.005 0.000 1.405 28 E HN 0.362 nan 8.360 nan 0.000 0.463 29 P HA -0.097 nan 4.420 nan 0.000 0.214 29 P C 0.758 178.015 177.300 -0.071 0.000 1.162 29 P CA 1.086 64.112 63.100 -0.123 0.000 0.874 29 P CB 0.022 31.674 31.700 -0.079 0.000 0.784 30 G N 0.026 108.800 108.800 -0.043 0.000 3.401 30 G HA2 0.447 4.407 3.960 0.000 0.000 0.251 30 G HA3 0.447 4.407 3.960 0.000 0.000 0.251 30 G C 0.063 174.949 174.900 -0.024 0.000 0.960 30 G CA 0.224 45.307 45.100 -0.028 0.000 1.900 30 G HN 0.552 nan 8.290 nan 0.000 0.645 31 A N 0.111 122.912 122.820 -0.032 0.000 2.569 31 A HA 0.919 5.239 4.320 0.000 0.000 0.290 31 A C -0.414 177.157 177.584 -0.022 0.000 1.136 31 A CA -0.586 51.437 52.037 -0.023 0.000 0.710 31 A CB 1.700 20.687 19.000 -0.023 0.000 1.303 31 A HN 0.183 nan 8.150 nan 0.000 0.413 32 T N 0.860 115.406 114.554 -0.013 0.000 2.861 32 T HA 0.613 4.963 4.350 0.000 0.000 0.287 32 T C -0.663 174.034 174.700 -0.004 0.000 1.003 32 T CA -0.286 61.808 62.100 -0.009 0.000 0.977 32 T CB 1.236 70.101 68.868 -0.006 0.000 0.996 32 T HN 1.571 nan 8.240 nan 0.000 0.448 33 V N 0.848 120.761 119.914 -0.002 0.000 2.540 33 V HA 0.717 4.837 4.120 0.000 0.000 0.302 33 V C -0.400 175.698 176.094 0.006 0.000 1.035 33 V CA -0.934 61.368 62.300 0.004 0.000 0.873 33 V CB 1.807 33.635 31.823 0.009 0.000 0.992 33 V HN 0.921 nan 8.190 nan 0.000 0.428 34 E N 3.892 124.096 120.200 0.006 0.000 2.191 34 E HA 0.435 4.785 4.350 0.000 0.000 0.278 34 E C -1.073 175.531 176.600 0.006 0.000 0.972 34 E CA -0.892 55.512 56.400 0.005 0.000 0.804 34 E CB 1.798 31.501 29.700 0.004 0.000 1.110 34 E HN 0.753 nan 8.360 nan 0.000 0.394 35 L N 7.313 128.539 121.223 0.005 0.000 2.959 35 L HA 0.207 4.547 4.340 0.000 0.000 0.236 35 L C -1.722 175.148 176.870 -0.001 0.000 1.296 35 L CA -1.542 53.300 54.840 0.002 0.000 1.047 35 L CB 0.376 42.437 42.059 0.002 0.000 1.395 35 L HN 0.525 nan 8.230 nan 0.000 0.492 36 P HA -0.185 nan 4.420 nan 0.000 0.220 36 P C 0.703 178.002 177.300 -0.003 0.000 1.146 36 P CA 1.136 64.236 63.100 -0.000 0.000 0.816 36 P CB -0.314 31.387 31.700 0.001 0.000 0.764 37 V N -1.820 118.089 119.914 -0.007 0.000 2.408 37 V HA 0.562 4.682 4.120 0.000 0.000 0.267 37 V C -0.164 175.920 176.094 -0.016 0.000 1.047 37 V CA -0.534 61.758 62.300 -0.013 0.000 0.937 37 V CB 0.578 32.388 31.823 -0.020 0.000 0.999 37 V HN -0.033 nan 8.190 nan 0.000 0.472 38 L N 5.175 126.392 121.223 -0.010 0.000 2.612 38 L HA 0.631 4.971 4.340 0.000 0.000 0.256 38 L C -1.921 174.953 176.870 0.006 0.000 0.949 38 L CA -0.602 54.234 54.840 -0.007 0.000 0.867 38 L CB 2.220 44.278 42.059 -0.001 0.000 1.417 38 L HN 0.577 nan 8.230 nan 0.000 0.414 39 L N 4.595 125.828 121.223 0.017 0.000 2.388 39 L HA 0.647 4.987 4.340 0.000 0.000 0.264 39 L C -0.539 176.376 176.870 0.076 0.000 0.998 39 L CA -0.937 53.924 54.840 0.036 0.000 0.817 39 L CB 1.630 43.706 42.059 0.028 0.000 1.338 39 L HN 0.586 nan 8.230 nan 0.000 0.414 40 L N 0.851 122.123 121.223 0.082 0.000 0.622 40 L HA -0.097 4.243 4.340 0.000 0.000 0.357 40 L C 0.327 177.303 176.870 0.177 0.000 1.005 40 L CA 1.104 56.019 54.840 0.125 0.000 1.222 40 L CB -1.477 40.688 42.059 0.178 0.000 0.023 40 L HN 1.032 nan 8.230 nan 0.000 0.106 41 G N 0.643 109.539 108.800 0.161 0.000 2.798 41 G HA2 0.613 4.573 3.960 0.000 0.000 0.286 41 G HA3 0.613 4.573 3.960 0.000 0.000 0.286 41 G C 0.666 175.671 174.900 0.175 0.000 1.389 41 G CA -0.071 45.138 45.100 0.182 0.000 0.894 41 G HN 1.052 nan 8.290 nan 0.000 0.488 42 G N -0.819 108.093 108.800 0.186 0.000 2.990 42 G HA2 0.283 4.243 3.960 0.000 0.000 0.206 42 G HA3 0.283 4.243 3.960 0.000 0.000 0.206 42 G C 0.261 175.180 174.900 0.031 0.000 1.169 42 G CA 0.359 45.531 45.100 0.120 0.000 0.819 42 G HN 0.353 nan 8.290 nan 0.000 0.517 43 E N 0.385 120.600 120.200 0.024 0.000 3.729 43 E HA 0.145 4.495 4.350 0.000 0.000 0.195 43 E C 0.081 176.678 176.600 -0.005 0.000 1.005 43 E CA -0.429 55.974 56.400 0.005 0.000 1.356 43 E CB 0.093 29.802 29.700 0.015 0.000 1.138 43 E HN 0.431 nan 8.360 nan 0.000 0.450 44 K N -0.220 120.167 120.400 -0.022 0.000 3.150 44 K HA -0.193 4.127 4.320 0.000 0.000 0.267 44 K C 0.891 177.490 176.600 -0.002 0.000 1.028 44 K CA 0.791 57.063 56.287 -0.024 0.000 0.753 44 K CB -2.152 30.332 32.500 -0.026 0.000 1.288 44 K HN 0.145 nan 8.250 nan 0.000 0.473 45 T N 0.096 114.660 114.554 0.016 0.000 2.580 45 T HA -0.170 4.180 4.350 0.000 0.000 0.265 45 T C 1.077 175.787 174.700 0.018 0.000 1.063 45 T CA 1.310 63.425 62.100 0.025 0.000 1.170 45 T CB -0.140 68.754 68.868 0.044 0.000 0.863 45 T HN 0.628 nan 8.240 nan 0.000 0.418 46 V N 2.144 122.071 119.914 0.022 0.000 4.273 46 V HA -0.148 3.972 4.120 0.000 0.000 0.450 46 V C 0.252 176.355 176.094 0.015 0.000 0.683 46 V CA -0.133 62.177 62.300 0.016 0.000 1.815 46 V CB -1.035 30.790 31.823 0.004 0.000 2.190 46 V HN 0.573 nan 8.190 nan 0.000 0.492 47 V N 5.418 125.343 119.914 0.018 0.000 2.304 47 V HA 0.409 4.529 4.120 0.000 0.000 0.239 47 V C 1.854 177.953 176.094 0.009 0.000 1.201 47 V CA 0.686 62.994 62.300 0.013 0.000 1.254 47 V CB -0.002 31.829 31.823 0.013 0.000 1.335 47 V HN 1.633 nan 8.190 nan 0.000 0.491 48 G N 4.395 113.199 108.800 0.007 0.000 2.591 48 G HA2 -0.022 3.938 3.960 0.000 0.000 0.218 48 G HA3 -0.022 3.938 3.960 0.000 0.000 0.218 48 G C 0.677 175.579 174.900 0.004 0.000 1.113 48 G CA 1.196 46.298 45.100 0.004 0.000 0.740 48 G HN 1.061 nan 8.290 nan 0.000 0.569 49 T N -5.169 109.387 114.554 0.004 0.000 2.654 49 T HA 0.569 4.919 4.350 0.000 0.000 0.289 49 T C -2.237 172.464 174.700 0.003 0.000 1.062 49 T CA -1.104 60.997 62.100 0.003 0.000 1.041 49 T CB 1.551 70.421 68.868 0.002 0.000 1.417 49 T HN -0.194 nan 8.240 nan 0.000 0.510 50 P HA -0.106 nan 4.420 nan 0.000 0.203 50 P C 0.836 178.136 177.300 0.000 0.000 1.002 50 P CA 0.916 64.016 63.100 -0.001 0.000 0.964 50 P CB -0.429 31.270 31.700 -0.002 0.000 0.727 51 V N -1.621 118.292 119.914 -0.001 0.000 3.781 51 V HA 0.189 4.309 4.120 0.000 0.000 0.271 51 V C 0.936 177.032 176.094 0.004 0.000 0.951 51 V CA -0.286 62.014 62.300 0.000 0.000 0.896 51 V CB 0.526 32.348 31.823 -0.002 0.000 1.224 51 V HN -0.040 nan 8.190 nan 0.000 0.403 52 V N -0.039 119.879 119.914 0.006 0.000 2.572 52 V HA 0.282 4.402 4.120 0.000 0.000 0.274 52 V C 1.023 177.121 176.094 0.007 0.000 1.075 52 V CA 0.150 62.456 62.300 0.009 0.000 1.237 52 V CB -0.863 30.969 31.823 0.014 0.000 1.517 52 V HN 0.887 nan 8.190 nan 0.000 0.616 53 E N 2.362 122.565 120.200 0.005 0.000 2.850 53 E HA -0.346 4.004 4.350 0.000 0.000 0.229 53 E C 1.520 178.123 176.600 0.005 0.000 0.946 53 E CA 2.233 58.636 56.400 0.004 0.000 1.521 53 E CB -0.653 29.049 29.700 0.004 0.000 1.475 53 E HN 0.776 nan 8.360 nan 0.000 0.464 54 G N 0.129 108.933 108.800 0.006 0.000 3.295 54 G HA2 0.346 4.306 3.960 0.000 0.000 0.231 54 G HA3 0.346 4.306 3.960 0.000 0.000 0.231 54 G C -0.260 174.645 174.900 0.008 0.000 1.277 54 G CA 0.500 45.603 45.100 0.006 0.000 1.013 54 G HN 0.428 nan 8.290 nan 0.000 0.509 55 A N -0.465 122.360 122.820 0.008 0.000 2.530 55 A HA 0.971 5.292 4.320 0.000 0.000 0.288 55 A C -0.124 177.464 177.584 0.007 0.000 1.172 55 A CA 0.092 52.135 52.037 0.010 0.000 0.733 55 A CB 1.567 20.575 19.000 0.014 0.000 1.320 55 A HN 1.317 nan 8.150 nan 0.000 0.419 56 S N -2.048 113.656 115.700 0.008 0.000 2.690 56 S HA 0.534 5.004 4.470 0.000 0.000 0.264 56 S C -1.515 173.088 174.600 0.004 0.000 1.040 56 S CA 0.009 58.212 58.200 0.005 0.000 0.869 56 S CB 0.349 63.551 63.200 0.004 0.000 1.132 56 S HN 2.243 nan 8.310 nan 0.000 0.474 57 V N 0.238 120.153 119.914 0.002 0.000 3.007 57 V HA 0.843 4.963 4.120 0.000 0.000 0.311 57 V C -1.477 174.618 176.094 0.002 0.000 1.120 57 V CA -0.562 61.739 62.300 0.001 0.000 0.980 57 V CB 1.936 33.758 31.823 -0.002 0.000 1.033 57 V HN 1.097 nan 8.190 nan 0.000 0.429 58 V N 4.820 124.735 119.914 0.002 0.000 2.513 58 V HA 0.966 5.086 4.120 0.000 0.000 0.299 58 V C 0.190 176.286 176.094 0.002 0.000 1.035 58 V CA 0.189 62.490 62.300 0.002 0.000 0.889 58 V CB 1.346 33.170 31.823 0.002 0.000 0.988 58 V HN 1.299 nan 8.190 nan 0.000 0.440 59 A N 3.662 126.484 122.820 0.003 0.000 2.520 59 A HA 0.772 5.092 4.320 0.000 0.000 0.298 59 A C -0.894 176.690 177.584 0.000 0.000 1.051 59 A CA -0.615 51.424 52.037 0.003 0.000 0.690 59 A CB 1.685 20.691 19.000 0.010 0.000 1.281 59 A HN 0.804 nan 8.150 nan 0.000 0.402 60 E N 0.868 121.066 120.200 -0.004 0.000 2.214 60 E HA 0.538 4.888 4.350 0.000 0.000 0.274 60 E C -0.535 176.056 176.600 -0.015 0.000 0.977 60 E CA -0.745 55.649 56.400 -0.010 0.000 0.827 60 E CB 1.606 31.299 29.700 -0.012 0.000 1.130 60 E HN 0.841 nan 8.360 nan 0.000 0.394 61 V N 4.039 123.935 119.914 -0.029 0.000 2.372 61 V HA 0.114 4.234 4.120 0.000 0.000 0.261 61 V C 1.285 177.343 176.094 -0.060 0.000 1.055 61 V CA -0.569 61.702 62.300 -0.048 0.000 0.930 61 V CB 0.587 32.358 31.823 -0.086 0.000 1.031 61 V HN 0.799 nan 8.190 nan 0.000 0.479 62 L N 4.099 125.301 121.223 -0.035 0.000 2.081 62 L HA 0.190 4.530 4.340 0.000 0.000 0.212 62 L C 1.259 178.096 176.870 -0.054 0.000 1.080 62 L CA 2.337 57.160 54.840 -0.028 0.000 0.754 62 L CB -1.295 40.764 42.059 -0.001 0.000 0.893 62 L HN 1.107 nan 8.230 nan 0.000 0.433 63 G N -2.971 105.776 108.800 -0.088 0.000 2.337 63 G HA2 0.120 4.080 3.960 0.000 0.000 0.298 63 G HA3 0.120 4.080 3.960 0.000 0.000 0.298 63 G C -1.082 173.709 174.900 -0.181 0.000 1.335 63 G CA -0.839 44.161 45.100 -0.166 0.000 0.875 63 G HN 0.056 nan 8.290 nan 0.000 0.579 64 H N -0.564 118.466 119.070 -0.066 0.000 2.508 64 H HA 0.712 5.268 4.556 0.000 0.000 0.358 64 H C 0.570 175.713 175.328 -0.308 0.000 1.212 64 H CA 0.617 56.571 56.048 -0.158 0.000 1.356 64 H CB 1.616 31.297 29.762 -0.135 0.000 1.525 64 H HN 1.166 nan 8.280 nan 0.000 0.578 65 G N 0.719 109.200 108.800 -0.532 0.000 2.768 65 G HA2 0.317 4.277 3.960 0.000 0.000 0.297 65 G HA3 0.317 4.277 3.960 0.000 0.000 0.297 65 G C -1.031 173.221 174.900 -1.081 0.000 1.430 65 G CA -0.807 43.699 45.100 -0.990 0.000 1.030 65 G HN 0.434 nan 8.290 nan 0.000 0.553 66 R N 1.458 121.690 120.500 -0.447 0.000 2.230 66 R HA 0.468 4.808 4.340 0.000 0.000 0.337 66 R C 1.140 177.446 176.300 0.011 0.000 1.063 66 R CA -0.124 55.852 56.100 -0.206 0.000 0.935 66 R CB 0.693 30.916 30.300 -0.128 0.000 1.121 66 R HN 0.754 nan 8.270 nan 0.000 0.486 67 G N 2.628 111.543 108.800 0.191 0.000 2.707 67 G HA2 -0.186 3.774 3.960 0.000 0.000 0.231 67 G HA3 -0.186 3.774 3.960 0.000 0.000 0.231 67 G C -0.216 174.753 174.900 0.115 0.000 1.246 67 G CA -0.250 45.017 45.100 0.278 0.000 0.852 67 G HN 0.429 nan 8.290 nan 0.000 0.584 68 K N 0.233 120.689 120.400 0.093 0.000 2.484 68 K HA 0.025 4.345 4.320 0.000 0.000 0.280 68 K C 0.873 177.496 176.600 0.038 0.000 1.013 68 K CA 0.140 56.457 56.287 0.050 0.000 1.029 68 K CB 0.429 32.949 32.500 0.032 0.000 0.902 68 K HN 0.481 nan 8.250 nan 0.000 0.481 69 K N 4.852 125.269 120.400 0.028 0.000 2.412 69 K HA 0.083 4.403 4.320 0.000 0.000 0.281 69 K C -0.451 176.175 176.600 0.042 0.000 1.027 69 K CA -0.027 56.278 56.287 0.030 0.000 0.989 69 K CB 0.273 32.786 32.500 0.022 0.000 0.935 69 K HN 0.546 nan 8.250 nan 0.000 0.475 70 I N 4.669 125.280 120.570 0.069 0.000 2.707 70 I HA 0.289 4.459 4.170 0.000 0.000 0.309 70 I C -0.221 175.936 176.117 0.066 0.000 1.001 70 I CA -1.172 60.170 61.300 0.069 0.000 1.129 70 I CB 1.494 39.551 38.000 0.095 0.000 1.308 70 I HN 0.474 nan 8.210 nan 0.000 0.466 71 L N 4.780 126.028 121.223 0.041 0.000 2.313 71 L HA 0.471 4.811 4.340 0.000 0.000 0.283 71 L C -0.752 176.128 176.870 0.018 0.000 1.013 71 L CA -0.904 53.953 54.840 0.029 0.000 0.816 71 L CB 1.876 43.943 42.059 0.014 0.000 1.236 71 L HN 0.346 nan 8.230 nan 0.000 0.419 72 V N 0.362 120.283 119.914 0.012 0.000 2.304 72 V HA 0.445 4.565 4.120 0.000 0.000 0.278 72 V C -0.060 176.026 176.094 -0.013 0.000 1.018 72 V CA -0.414 61.882 62.300 -0.006 0.000 0.814 72 V CB 1.046 32.854 31.823 -0.024 0.000 1.021 72 V HN 0.707 nan 8.190 nan 0.000 0.440 73 S N 4.569 120.261 115.700 -0.013 0.000 2.601 73 S HA 0.536 5.006 4.470 0.000 0.000 0.312 73 S C -0.142 174.454 174.600 -0.006 0.000 1.107 73 S CA -0.698 57.492 58.200 -0.017 0.000 1.129 73 S CB 0.489 63.681 63.200 -0.014 0.000 0.982 73 S HN 0.830 nan 8.310 nan 0.000 0.469 74 K N 2.433 122.814 120.400 -0.032 0.000 2.107 74 K HA 0.588 4.908 4.320 0.000 0.000 0.251 74 K C -0.926 175.687 176.600 0.021 0.000 1.012 74 K CA -0.494 55.782 56.287 -0.018 0.000 0.920 74 K CB 0.769 33.228 32.500 -0.068 0.000 1.033 74 K HN 0.542 nan 8.250 nan 0.000 0.478 75 F N 0.539 120.419 119.950 -0.117 0.000 2.651 75 F HA 0.263 4.790 4.527 0.000 0.000 0.327 75 F C -1.800 174.007 175.800 0.011 0.000 1.133 75 F CA -0.681 57.262 58.000 -0.095 0.000 1.076 75 F CB 1.282 40.244 39.000 -0.063 0.000 1.315 75 F HN 0.256 nan 8.300 nan 0.000 0.499 76 K N 5.402 125.363 120.400 -0.732 0.000 2.425 76 K HA 0.748 5.068 4.320 0.000 0.000 0.259 76 K C -0.222 175.894 176.600 -0.807 0.000 0.978 76 K CA -0.828 55.172 56.287 -0.478 0.000 0.883 76 K CB 1.765 34.237 32.500 -0.046 0.000 1.110 76 K HN 0.758 nan 8.250 nan 0.000 0.436 77 A N 2.849 125.391 122.820 -0.464 0.000 2.547 77 A HA 0.006 4.326 4.320 0.000 0.000 0.233 77 A C 0.008 177.529 177.584 -0.105 0.000 1.067 77 A CA 0.329 52.280 52.037 -0.144 0.000 0.763 77 A CB -0.171 18.917 19.000 0.147 0.000 1.007 77 A HN 0.908 nan 8.150 nan 0.000 0.506 78 K N -0.645 119.744 120.400 -0.019 0.000 3.071 78 K HA -0.151 4.169 4.320 0.000 0.000 0.262 78 K C 0.061 176.636 176.600 -0.041 0.000 0.977 78 K CA 0.812 57.093 56.287 -0.009 0.000 0.721 78 K CB -1.558 30.945 32.500 0.005 0.000 1.293 78 K HN 0.694 nan 8.250 nan 0.000 0.475 79 V N -1.481 118.391 119.914 -0.070 0.000 3.523 79 V HA -0.007 4.113 4.120 0.000 0.000 0.273 79 V C 0.113 176.190 176.094 -0.028 0.000 1.675 79 V CA -0.264 62.001 62.300 -0.060 0.000 1.079 79 V CB 0.819 32.590 31.823 -0.086 0.000 0.901 79 V HN 0.370 nan 8.190 nan 0.000 0.406 80 Q N -0.250 119.536 119.800 -0.024 0.000 2.478 80 Q HA -0.246 4.094 4.340 0.000 0.000 0.286 80 Q C -0.476 175.570 176.000 0.076 0.000 1.299 80 Q CA 0.984 56.804 55.803 0.027 0.000 0.826 80 Q CB -2.145 26.614 28.738 0.036 0.000 1.199 80 Q HN 0.887 nan 8.270 nan 0.000 0.451 81 Y N 0.233 120.429 120.300 -0.173 0.000 2.575 81 Y HA 0.512 5.062 4.550 0.000 0.000 0.326 81 Y C -0.077 175.747 175.900 -0.128 0.000 0.979 81 Y CA -1.080 56.931 58.100 -0.148 0.000 1.286 81 Y CB 0.719 39.070 38.460 -0.181 0.000 1.093 81 Y HN -0.004 nan 8.280 nan 0.000 0.501 82 R N 4.556 124.930 120.500 -0.209 0.000 2.513 82 R HA 0.554 4.894 4.340 0.000 0.000 0.301 82 R C -1.329 174.830 176.300 -0.235 0.000 0.968 82 R CA -0.831 55.173 56.100 -0.161 0.000 0.872 82 R CB 1.391 31.732 30.300 0.068 0.000 1.177 82 R HN 0.491 nan 8.270 nan 0.000 0.444 83 R N 1.835 122.171 120.500 -0.274 0.000 2.686 83 R HA 0.480 4.820 4.340 0.000 0.000 0.286 83 R C -0.954 175.291 176.300 -0.092 0.000 0.969 83 R CA -0.907 55.081 56.100 -0.186 0.000 0.898 83 R CB 2.389 32.539 30.300 -0.251 0.000 1.183 83 R HN 0.541 nan 8.270 nan 0.000 0.456 84 K N 2.692 123.064 120.400 -0.047 0.000 2.640 84 K HA 0.352 4.672 4.320 0.000 0.000 0.245 84 K C -0.926 175.669 176.600 -0.008 0.000 0.962 84 K CA -0.350 55.923 56.287 -0.023 0.000 0.896 84 K CB 1.304 33.796 32.500 -0.014 0.000 1.147 84 K HN 0.427 nan 8.250 nan 0.000 0.445 85 K N 0.960 121.358 120.400 -0.002 0.000 2.354 85 K HA 0.634 4.954 4.320 0.000 0.000 0.238 85 K C -0.414 176.206 176.600 0.033 0.000 1.068 85 K CA -1.253 55.044 56.287 0.017 0.000 0.925 85 K CB 1.812 34.323 32.500 0.018 0.000 1.286 85 K HN 0.629 nan 8.250 nan 0.000 0.500 86 G N 0.655 109.490 108.800 0.057 0.000 2.739 86 G HA2 0.299 4.259 3.960 0.000 0.000 0.291 86 G HA3 0.299 4.259 3.960 0.000 0.000 0.291 86 G C -2.029 172.949 174.900 0.131 0.000 1.478 86 G CA -0.232 44.910 45.100 0.071 0.000 1.062 86 G HN 0.477 nan 8.290 nan 0.000 0.532 87 H N 2.032 121.107 119.070 0.009 0.000 2.481 87 H HA 0.595 5.151 4.556 0.000 0.000 0.333 87 H C -0.211 175.128 175.328 0.019 0.000 1.066 87 H CA -0.724 55.332 56.048 0.013 0.000 1.209 87 H CB 1.151 30.922 29.762 0.015 0.000 1.445 87 H HN 0.232 nan 8.280 nan 0.000 0.488 88 R N 4.143 124.449 120.500 -0.324 0.000 2.275 88 R HA 0.178 4.518 4.340 0.000 0.000 0.326 88 R C -0.600 175.479 176.300 -0.368 0.000 0.973 88 R CA -0.805 55.154 56.100 -0.236 0.000 0.854 88 R CB 1.316 31.537 30.300 -0.133 0.000 1.156 88 R HN 0.634 nan 8.270 nan 0.000 0.487 89 Q N 3.955 123.625 119.800 -0.217 0.000 2.344 89 Q HA 0.261 4.601 4.340 0.000 0.000 0.253 89 Q C -2.162 173.851 176.000 0.021 0.000 1.050 89 Q CA -1.852 53.887 55.803 -0.107 0.000 0.912 89 Q CB 1.129 29.888 28.738 0.034 0.000 1.258 89 Q HN 0.242 nan 8.270 nan 0.000 0.443 90 P HA 0.052 nan 4.420 nan 0.000 0.270 90 P C -1.127 176.226 177.300 0.089 0.000 1.223 90 P CA 0.273 63.338 63.100 -0.059 0.000 0.785 90 P CB 0.393 32.041 31.700 -0.086 0.000 0.923 91 Y N -2.808 117.507 120.300 0.024 0.000 2.895 91 Y HA 0.714 5.264 4.550 0.000 0.000 0.339 91 Y C -1.671 174.283 175.900 0.090 0.000 1.363 91 Y CA -1.079 57.049 58.100 0.048 0.000 1.085 91 Y CB 0.231 38.706 38.460 0.024 0.000 1.500 91 Y HN 0.400 nan 8.280 nan 0.000 0.442 92 T N -1.230 113.591 114.554 0.445 0.000 3.237 92 T HA 0.399 4.749 4.350 0.000 0.000 0.319 92 T C -1.363 173.499 174.700 0.271 0.000 1.037 92 T CA -0.860 61.409 62.100 0.281 0.000 1.048 92 T CB 1.623 70.588 68.868 0.162 0.000 1.081 92 T HN 0.716 nan 8.240 nan 0.000 0.455 93 E N 2.365 122.711 120.200 0.242 0.000 2.376 93 E HA 0.406 4.756 4.350 0.000 0.000 0.266 93 E C -0.421 176.209 176.600 0.051 0.000 1.009 93 E CA -0.290 56.183 56.400 0.121 0.000 0.902 93 E CB 0.790 30.556 29.700 0.109 0.000 0.972 93 E HN 0.496 nan 8.360 nan 0.000 0.439 94 L N 3.505 124.745 121.223 0.028 0.000 2.341 94 L HA 0.538 4.878 4.340 0.000 0.000 0.267 94 L C -0.608 176.262 176.870 0.001 0.000 1.009 94 L CA -0.950 53.899 54.840 0.016 0.000 0.819 94 L CB 1.511 43.588 42.059 0.031 0.000 1.323 94 L HN 0.383 nan 8.230 nan 0.000 0.425 95 L N 3.523 124.745 121.223 -0.001 0.000 2.325 95 L HA 0.486 4.826 4.340 0.000 0.000 0.281 95 L C -0.754 176.114 176.870 -0.005 0.000 1.004 95 L CA -0.745 54.090 54.840 -0.007 0.000 0.823 95 L CB 1.464 43.518 42.059 -0.008 0.000 1.236 95 L HN 0.445 nan 8.230 nan 0.000 0.415 96 I N 5.601 126.166 120.570 -0.008 0.000 2.278 96 I HA 0.161 4.331 4.170 0.000 0.000 0.296 96 I C 0.891 177.004 176.117 -0.008 0.000 1.121 96 I CA -0.259 61.036 61.300 -0.007 0.000 1.267 96 I CB 0.360 38.352 38.000 -0.013 0.000 1.447 96 I HN 0.686 nan 8.210 nan 0.000 0.509 97 K N 5.735 126.132 120.400 -0.005 0.000 1.997 97 K HA -0.041 4.279 4.320 0.000 0.000 0.219 97 K C 0.756 177.354 176.600 -0.003 0.000 1.023 97 K CA 0.950 57.235 56.287 -0.004 0.000 1.003 97 K CB -0.092 32.407 32.500 -0.002 0.000 0.842 97 K HN 0.722 nan 8.250 nan 0.000 0.445 98 E N 1.315 121.514 120.200 -0.001 0.000 2.243 98 E HA 0.411 4.761 4.350 0.000 0.000 0.260 98 E C -0.154 176.447 176.600 0.002 0.000 0.985 98 E CA -0.723 55.677 56.400 0.001 0.000 0.858 98 E CB 1.247 30.948 29.700 0.003 0.000 1.210 98 E HN 0.213 nan 8.360 nan 0.000 0.411 99 I N -0.343 120.230 120.570 0.005 0.000 2.563 99 I HA 0.338 4.508 4.170 0.000 0.000 0.276 99 I C -0.771 175.354 176.117 0.012 0.000 1.074 99 I CA -0.952 60.353 61.300 0.008 0.000 1.124 99 I CB 0.443 38.449 38.000 0.009 0.000 1.225 99 I HN 0.614 nan 8.210 nan 0.000 0.482 100 R N 3.381 123.888 120.500 0.011 0.000 2.239 100 R HA 0.766 5.106 4.340 0.000 0.000 0.332 100 R C 0.022 176.330 176.300 0.013 0.000 0.988 100 R CA -0.466 55.641 56.100 0.012 0.000 0.859 100 R CB 1.412 31.717 30.300 0.009 0.000 1.148 100 R HN 0.618 nan 8.270 nan 0.000 0.482 101 G N 0.000 108.810 108.800 0.017 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 45.111 45.100 0.018 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925