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 1n33_1_Q 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 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 K N 1.105 121.501 120.400 -0.005 0.000 2.434 3 K HA -0.065 4.255 4.320 -0.000 0.000 0.266 3 K C 0.450 177.065 176.600 0.026 0.000 1.096 3 K CA 0.550 56.835 56.287 -0.003 0.000 1.182 3 K CB 0.174 32.671 32.500 -0.006 0.000 0.813 3 K HN 0.329 nan 8.250 nan 0.000 0.490 4 K N 1.876 122.302 120.400 0.044 0.000 2.494 4 K HA 0.018 4.338 4.320 -0.000 0.000 0.273 4 K C -0.789 175.872 176.600 0.102 0.000 0.970 4 K CA -0.018 56.315 56.287 0.076 0.000 0.963 4 K CB 0.631 33.197 32.500 0.110 0.000 0.913 4 K HN 0.267 nan 8.250 nan 0.000 0.502 5 V N 5.168 125.114 119.914 0.053 0.000 2.612 5 V HA 0.389 4.509 4.120 -0.000 0.000 0.301 5 V C -0.697 175.382 176.094 -0.024 0.000 1.059 5 V CA -0.845 61.468 62.300 0.022 0.000 0.886 5 V CB 1.216 33.049 31.823 0.017 0.000 1.007 5 V HN 0.664 nan 8.190 nan 0.000 0.426 6 L N 2.791 123.962 121.223 -0.087 0.000 2.301 6 L HA 0.851 5.191 4.340 -0.000 0.000 0.264 6 L C -0.102 176.719 176.870 -0.082 0.000 1.016 6 L CA -0.500 54.290 54.840 -0.084 0.000 0.821 6 L CB 2.705 44.694 42.059 -0.117 0.000 1.346 6 L HN 0.560 nan 8.230 nan 0.000 0.429 7 T N 0.077 114.597 114.554 -0.055 0.000 2.876 7 T HA 0.816 5.166 4.350 -0.000 0.000 0.289 7 T C -0.247 174.415 174.700 -0.064 0.000 1.014 7 T CA -0.570 61.493 62.100 -0.061 0.000 0.986 7 T CB 2.107 70.950 68.868 -0.042 0.000 1.021 7 T HN 0.936 nan 8.240 nan 0.000 0.458 8 G N 0.529 109.281 108.800 -0.080 0.000 2.430 8 G HA2 0.546 4.506 3.960 -0.000 0.000 0.300 8 G HA3 0.546 4.506 3.960 -0.000 0.000 0.300 8 G C -1.117 173.725 174.900 -0.096 0.000 1.330 8 G CA -0.272 44.775 45.100 -0.088 0.000 0.813 8 G HN 0.898 nan 8.290 nan 0.000 0.487 9 V N -1.791 118.061 119.914 -0.104 0.000 2.973 9 V HA 0.758 4.878 4.120 -0.000 0.000 0.314 9 V C 0.467 176.490 176.094 -0.118 0.000 1.066 9 V CA -0.888 61.355 62.300 -0.095 0.000 1.021 9 V CB 1.655 33.431 31.823 -0.078 0.000 1.076 9 V HN 0.800 nan 8.190 nan 0.000 0.462 10 V N 3.087 122.950 119.914 -0.086 0.000 2.125 10 V HA 0.073 4.193 4.120 -0.000 0.000 0.263 10 V C 1.475 177.525 176.094 -0.074 0.000 1.365 10 V CA 0.417 62.670 62.300 -0.078 0.000 1.276 10 V CB 0.101 31.905 31.823 -0.031 0.000 1.350 10 V HN 0.939 nan 8.190 nan 0.000 0.487 11 V N -0.016 119.805 119.914 -0.155 0.000 2.828 11 V HA -0.033 4.087 4.120 -0.000 0.000 0.260 11 V C 0.937 177.027 176.094 -0.006 0.000 1.101 11 V CA 1.487 63.699 62.300 -0.147 0.000 1.123 11 V CB -0.199 31.259 31.823 -0.608 0.000 0.704 11 V HN 0.593 nan 8.190 nan 0.000 0.493 12 S N -1.117 114.573 115.700 -0.017 0.000 2.541 12 S HA 0.577 5.047 4.470 -0.000 0.000 0.280 12 S C -0.114 174.502 174.600 0.027 0.000 1.112 12 S CA -0.089 58.130 58.200 0.031 0.000 0.925 12 S CB 2.098 65.322 63.200 0.040 0.000 1.067 12 S HN 0.475 nan 8.310 nan 0.000 0.479 13 D N 1.807 122.229 120.400 0.036 0.000 2.399 13 D HA 0.232 4.872 4.640 -0.000 0.000 0.269 13 D C 1.233 177.555 176.300 0.036 0.000 1.105 13 D CA 0.325 54.347 54.000 0.037 0.000 0.844 13 D CB 0.227 41.049 40.800 0.035 0.000 1.372 13 D HN 0.347 nan 8.370 nan 0.000 0.517 14 K N 0.438 120.859 120.400 0.035 0.000 2.052 14 K HA -0.099 4.221 4.320 -0.000 0.000 0.215 14 K C 0.888 177.509 176.600 0.034 0.000 1.053 14 K CA 1.013 57.319 56.287 0.032 0.000 0.934 14 K CB -0.514 32.004 32.500 0.030 0.000 0.717 14 K HN 0.296 nan 8.250 nan 0.000 0.450 15 M N 2.292 121.915 119.600 0.039 0.000 2.248 15 M HA -0.080 4.400 4.480 -0.000 0.000 0.343 15 M C 0.088 176.417 176.300 0.048 0.000 1.243 15 M CA 0.440 55.766 55.300 0.044 0.000 1.025 15 M CB 0.162 32.792 32.600 0.051 0.000 1.759 15 M HN 0.182 nan 8.290 nan 0.000 0.452 16 Q N 3.225 123.053 119.800 0.047 0.000 2.288 16 Q HA 0.270 4.610 4.340 -0.000 0.000 0.258 16 Q C -0.441 175.602 176.000 0.071 0.000 0.957 16 Q CA -0.567 55.265 55.803 0.049 0.000 0.919 16 Q CB 0.798 29.560 28.738 0.040 0.000 1.185 16 Q HN 0.671 nan 8.270 nan 0.000 0.408 17 K N 0.296 120.740 120.400 0.074 0.000 3.379 17 K HA -0.117 4.203 4.320 -0.000 0.000 0.300 17 K C -0.977 175.714 176.600 0.153 0.000 1.302 17 K CA 1.038 57.389 56.287 0.107 0.000 0.877 17 K CB -1.668 30.929 32.500 0.162 0.000 1.343 17 K HN 0.900 nan 8.250 nan 0.000 0.488 18 T N -0.522 114.098 114.554 0.110 0.000 2.853 18 T HA 0.606 4.956 4.350 -0.000 0.000 0.311 18 T C -0.847 173.900 174.700 0.078 0.000 1.307 18 T CA -0.387 61.784 62.100 0.119 0.000 1.019 18 T CB 2.742 71.683 68.868 0.122 0.000 1.264 18 T HN 0.196 nan 8.240 nan 0.000 0.497 19 V N -1.339 118.616 119.914 0.067 0.000 2.888 19 V HA 0.776 4.896 4.120 -0.000 0.000 0.309 19 V C -0.421 175.686 176.094 0.021 0.000 1.114 19 V CA -0.882 61.441 62.300 0.038 0.000 0.940 19 V CB 1.670 33.509 31.823 0.027 0.000 1.021 19 V HN 0.876 nan 8.190 nan 0.000 0.426 20 T N 3.415 117.968 114.554 -0.002 0.000 2.794 20 T HA 0.568 4.918 4.350 -0.000 0.000 0.296 20 T C -0.159 174.492 174.700 -0.082 0.000 0.949 20 T CA -0.147 61.933 62.100 -0.032 0.000 1.101 20 T CB 1.209 70.047 68.868 -0.050 0.000 0.905 20 T HN 0.765 nan 8.240 nan 0.000 0.516 21 V N 5.568 125.429 119.914 -0.087 0.000 2.325 21 V HA 0.242 4.362 4.120 -0.000 0.000 0.280 21 V C -0.098 175.889 176.094 -0.179 0.000 1.016 21 V CA -0.956 61.270 62.300 -0.123 0.000 0.818 21 V CB 1.341 33.109 31.823 -0.092 0.000 1.019 21 V HN 0.671 nan 8.190 nan 0.000 0.434 22 L N 6.565 127.638 121.223 -0.251 0.000 2.462 22 L HA 0.370 4.710 4.340 -0.000 0.000 0.272 22 L C -0.296 176.450 176.870 -0.206 0.000 1.166 22 L CA 0.806 55.473 54.840 -0.288 0.000 0.880 22 L CB 1.399 43.238 42.059 -0.366 0.000 1.142 22 L HN 0.425 nan 8.230 nan 0.000 0.473 23 V N 6.067 125.850 119.914 -0.219 0.000 2.340 23 V HA 0.239 4.359 4.120 -0.000 0.000 0.277 23 V C 0.186 176.214 176.094 -0.109 0.000 1.017 23 V CA -0.808 61.406 62.300 -0.143 0.000 0.820 23 V CB 1.417 33.171 31.823 -0.114 0.000 1.028 23 V HN 0.770 nan 8.190 nan 0.000 0.436 24 E N 4.583 124.743 120.200 -0.067 0.000 2.265 24 E HA 0.258 4.608 4.350 -0.000 0.000 0.272 24 E C 0.309 176.911 176.600 0.005 0.000 1.067 24 E CA -0.167 56.215 56.400 -0.031 0.000 0.900 24 E CB 0.775 30.461 29.700 -0.023 0.000 1.017 24 E HN 0.627 nan 8.360 nan 0.000 0.431 25 R N 3.423 123.946 120.500 0.038 0.000 2.606 25 R HA 0.328 4.668 4.340 -0.000 0.000 0.249 25 R C -0.845 175.533 176.300 0.130 0.000 1.127 25 R CA -0.473 55.683 56.100 0.095 0.000 1.133 25 R CB 1.070 31.451 30.300 0.134 0.000 1.243 25 R HN 0.599 nan 8.270 nan 0.000 0.558 26 Q N 1.239 121.163 119.800 0.207 0.000 2.378 26 Q HA 0.352 4.692 4.340 -0.000 0.000 0.262 26 Q C -2.031 174.129 176.000 0.266 0.000 0.978 26 Q CA -0.652 55.236 55.803 0.141 0.000 0.918 26 Q CB 1.443 30.216 28.738 0.059 0.000 1.415 26 Q HN 0.581 nan 8.270 nan 0.000 0.409 27 F N 0.389 120.347 119.950 0.013 0.000 2.900 27 F HA 0.674 5.201 4.527 -0.000 0.000 0.321 27 F C -3.067 172.748 175.800 0.026 0.000 1.160 27 F CA -1.811 56.196 58.000 0.012 0.000 0.890 27 F CB 0.783 39.783 39.000 -0.001 0.000 1.334 27 F HN 0.223 nan 8.300 nan 0.000 0.459 28 P HA 0.049 nan 4.420 nan 0.000 0.281 28 P C -0.840 176.600 177.300 0.233 0.000 1.252 28 P CA 0.299 63.488 63.100 0.148 0.000 0.778 28 P CB 0.743 32.539 31.700 0.160 0.000 0.895 29 H N 7.057 126.150 119.070 0.039 0.000 3.004 29 H HA 0.027 4.583 4.556 -0.000 0.000 0.316 29 H C -0.995 174.388 175.328 0.092 0.000 1.014 29 H CA -1.065 55.032 56.048 0.082 0.000 1.454 29 H CB 0.668 30.456 29.762 0.043 0.000 1.472 29 H HN 0.320 nan 8.280 nan 0.000 0.571 30 P HA -0.232 nan 4.420 nan 0.000 0.218 30 P C 1.230 178.552 177.300 0.036 0.000 1.152 30 P CA 1.141 64.213 63.100 -0.046 0.000 0.857 30 P CB 0.527 32.126 31.700 -0.168 0.000 0.787 31 L N -3.177 118.152 121.223 0.176 0.000 2.694 31 L HA 0.252 4.592 4.340 -0.000 0.000 0.228 31 L C 2.186 179.035 176.870 -0.036 0.000 1.048 31 L CA 0.717 55.542 54.840 -0.024 0.000 0.887 31 L CB -0.699 41.179 42.059 -0.302 0.000 1.265 31 L HN -0.220 nan 8.230 nan 0.000 0.492 32 Y N -0.523 119.875 120.300 0.163 0.000 2.466 32 Y HA 0.411 4.961 4.550 -0.000 0.000 0.272 32 Y C 1.871 177.759 175.900 -0.020 0.000 1.169 32 Y CA 0.109 58.145 58.100 -0.106 0.000 1.285 32 Y CB 0.433 38.637 38.460 -0.428 0.000 1.078 32 Y HN 0.335 nan 8.280 nan 0.000 0.523 33 G N 1.332 110.256 108.800 0.207 0.000 5.353 33 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.283 33 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.283 33 G C 0.367 175.336 174.900 0.116 0.000 1.457 33 G CA 0.077 45.262 45.100 0.142 0.000 0.951 33 G HN 0.378 nan 8.290 nan 0.000 0.731 34 K N 1.583 122.028 120.400 0.075 0.000 2.490 34 K HA 0.141 4.461 4.320 -0.000 0.000 0.264 34 K C 0.623 177.232 176.600 0.015 0.000 1.027 34 K CA 0.679 56.986 56.287 0.032 0.000 1.139 34 K CB 0.073 32.578 32.500 0.008 0.000 0.792 34 K HN 1.678 nan 8.250 nan 0.000 0.479 35 V N 5.066 124.967 119.914 -0.022 0.000 2.377 35 V HA 0.178 4.298 4.120 -0.000 0.000 0.254 35 V C 0.729 176.720 176.094 -0.171 0.000 1.060 35 V CA -0.819 61.428 62.300 -0.088 0.000 1.068 35 V CB -0.887 30.907 31.823 -0.048 0.000 1.113 35 V HN 0.658 nan 8.190 nan 0.000 0.484 36 I N 1.750 122.136 120.570 -0.307 0.000 2.496 36 I HA 0.464 4.634 4.170 -0.000 0.000 0.285 36 I C 0.093 175.974 176.117 -0.393 0.000 1.080 36 I CA -0.401 60.719 61.300 -0.301 0.000 1.404 36 I CB 0.728 38.564 38.000 -0.273 0.000 1.403 36 I HN 0.755 nan 8.210 nan 0.000 0.539 37 K N 5.959 126.243 120.400 -0.193 0.000 2.118 37 K HA 0.550 4.870 4.320 -0.000 0.000 0.264 37 K C -0.638 175.912 176.600 -0.083 0.000 1.000 37 K CA -0.607 55.608 56.287 -0.120 0.000 0.929 37 K CB 1.307 33.774 32.500 -0.055 0.000 1.021 37 K HN 0.903 nan 8.250 nan 0.000 0.463 38 R N 0.578 121.074 120.500 -0.008 0.000 2.712 38 R HA 0.261 4.601 4.340 -0.000 0.000 0.272 38 R C -1.598 174.732 176.300 0.051 0.000 1.032 38 R CA -0.403 55.724 56.100 0.045 0.000 0.874 38 R CB 1.386 31.761 30.300 0.125 0.000 1.256 38 R HN 0.891 nan 8.270 nan 0.000 0.468 39 S N 0.929 116.645 115.700 0.026 0.000 2.903 39 S HA 0.729 5.199 4.470 -0.000 0.000 0.314 39 S C -1.360 173.189 174.600 -0.084 0.000 1.177 39 S CA -0.952 57.232 58.200 -0.028 0.000 0.859 39 S CB 1.933 65.105 63.200 -0.047 0.000 1.265 39 S HN 0.669 nan 8.310 nan 0.000 0.584 40 K N -0.292 119.990 120.400 -0.198 0.000 2.598 40 K HA 0.360 4.680 4.320 -0.000 0.000 0.271 40 K C -2.203 174.091 176.600 -0.511 0.000 0.947 40 K CA -0.510 55.575 56.287 -0.337 0.000 0.854 40 K CB 1.667 33.905 32.500 -0.437 0.000 1.401 40 K HN 0.659 nan 8.250 nan 0.000 0.415 41 K N 3.088 123.225 120.400 -0.439 0.000 2.265 41 K HA 0.298 4.618 4.320 -0.000 0.000 0.267 41 K C -1.252 175.154 176.600 -0.323 0.000 0.994 41 K CA -0.510 55.558 56.287 -0.364 0.000 0.860 41 K CB 1.037 33.420 32.500 -0.195 0.000 1.099 41 K HN 0.399 nan 8.250 nan 0.000 0.448 42 Y N 2.455 122.691 120.300 -0.107 0.000 2.360 42 Y HA 0.312 4.862 4.550 -0.000 0.000 0.337 42 Y C 0.219 176.088 175.900 -0.051 0.000 1.039 42 Y CA -1.271 56.776 58.100 -0.087 0.000 1.109 42 Y CB 1.495 39.806 38.460 -0.248 0.000 1.201 42 Y HN 0.219 nan 8.280 nan 0.000 0.458 43 L N 4.190 125.537 121.223 0.206 0.000 2.270 43 L HA 0.484 4.824 4.340 -0.000 0.000 0.286 43 L C 0.194 177.156 176.870 0.154 0.000 1.059 43 L CA -0.548 54.371 54.840 0.133 0.000 0.839 43 L CB 0.381 42.514 42.059 0.122 0.000 1.221 43 L HN 0.667 nan 8.230 nan 0.000 0.431 44 A N 2.120 125.003 122.820 0.105 0.000 2.322 44 A HA 0.297 4.617 4.320 -0.000 0.000 0.269 44 A C -0.528 177.146 177.584 0.150 0.000 1.094 44 A CA -0.349 51.758 52.037 0.118 0.000 0.807 44 A CB 0.284 19.293 19.000 0.014 0.000 1.047 44 A HN 0.726 nan 8.150 nan 0.000 0.487 45 H N 0.950 120.068 119.070 0.081 0.000 2.705 45 H HA 0.450 5.006 4.556 -0.000 0.000 0.291 45 H C -1.236 174.146 175.328 0.091 0.000 1.085 45 H CA -0.524 55.568 56.048 0.073 0.000 1.357 45 H CB 0.639 30.436 29.762 0.060 0.000 1.419 45 H HN 0.534 nan 8.280 nan 0.000 0.462 46 D N 6.332 126.560 120.400 -0.286 0.000 2.460 46 D HA 0.228 4.868 4.640 -0.000 0.000 0.232 46 D C -2.148 173.967 176.300 -0.309 0.000 1.079 46 D CA -2.592 51.297 54.000 -0.185 0.000 0.864 46 D CB 1.855 42.701 40.800 0.077 0.000 1.048 46 D HN 0.344 nan 8.370 nan 0.000 0.523 47 P HA 0.063 nan 4.420 nan 0.000 0.231 47 P C -0.115 177.151 177.300 -0.058 0.000 1.168 47 P CA 0.651 63.643 63.100 -0.180 0.000 0.779 47 P CB 0.395 32.031 31.700 -0.108 0.000 0.844 48 E N -0.372 119.784 120.200 -0.074 0.000 2.685 48 E HA 0.081 4.431 4.350 -0.000 0.000 0.208 48 E C -0.029 176.534 176.600 -0.062 0.000 0.996 48 E CA -0.263 56.101 56.400 -0.060 0.000 1.054 48 E CB -0.278 29.373 29.700 -0.081 0.000 1.075 48 E HN -0.022 nan 8.360 nan 0.000 0.460 49 E N 0.690 120.868 120.200 -0.037 0.000 2.499 49 E HA -0.352 3.998 4.350 -0.000 0.000 0.247 49 E C 1.044 177.615 176.600 -0.049 0.000 1.257 49 E CA 0.851 57.242 56.400 -0.015 0.000 0.717 49 E CB -0.653 29.045 29.700 -0.003 0.000 1.264 49 E HN 0.421 nan 8.360 nan 0.000 0.407 50 K N -0.446 119.879 120.400 -0.124 0.000 1.969 50 K HA -0.151 4.169 4.320 -0.000 0.000 0.216 50 K C 0.521 176.957 176.600 -0.273 0.000 1.048 50 K CA 1.357 57.479 56.287 -0.275 0.000 0.948 50 K CB -0.077 32.112 32.500 -0.517 0.000 0.726 50 K HN 0.082 nan 8.250 nan 0.000 0.442 51 Y N 1.818 122.102 120.300 -0.027 0.000 2.597 51 Y HA 0.014 4.564 4.550 -0.000 0.000 0.336 51 Y C 0.467 176.357 175.900 -0.016 0.000 1.216 51 Y CA 0.011 58.099 58.100 -0.021 0.000 1.463 51 Y CB 0.497 38.942 38.460 -0.024 0.000 1.303 51 Y HN 0.035 nan 8.280 nan 0.000 0.576 52 K N 1.777 122.254 120.400 0.129 0.000 2.245 52 K HA 0.504 4.824 4.320 -0.000 0.000 0.234 52 K C -1.113 175.527 176.600 0.067 0.000 1.021 52 K CA -1.302 55.027 56.287 0.071 0.000 0.898 52 K CB 1.079 33.603 32.500 0.040 0.000 1.163 52 K HN 0.407 nan 8.250 nan 0.000 0.459 53 L N 1.104 122.353 121.223 0.043 0.000 2.490 53 L HA 0.141 4.480 4.340 -0.000 0.000 0.274 53 L C 0.822 177.707 176.870 0.026 0.000 1.201 53 L CA 1.612 56.471 54.840 0.031 0.000 0.869 53 L CB 0.052 42.130 42.059 0.030 0.000 1.123 53 L HN 0.882 nan 8.230 nan 0.000 0.484 54 G N 2.200 111.007 108.800 0.012 0.000 2.176 54 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.252 54 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.252 54 G C -0.411 174.493 174.900 0.008 0.000 1.024 54 G CA 0.186 45.290 45.100 0.007 0.000 0.755 54 G HN 0.697 nan 8.290 nan 0.000 0.507 55 D N 0.156 120.562 120.400 0.011 0.000 2.344 55 D HA 0.452 5.092 4.640 -0.000 0.000 0.239 55 D C 0.595 176.885 176.300 -0.016 0.000 1.064 55 D CA -0.529 53.482 54.000 0.019 0.000 0.829 55 D CB 2.170 43.012 40.800 0.070 0.000 1.129 55 D HN 0.062 nan 8.370 nan 0.000 0.506 56 V N 2.051 121.953 119.914 -0.019 0.000 2.655 56 V HA 0.228 4.348 4.120 -0.000 0.000 0.300 56 V C 0.740 176.797 176.094 -0.062 0.000 1.044 56 V CA 0.050 62.325 62.300 -0.043 0.000 1.095 56 V CB 1.076 32.882 31.823 -0.028 0.000 0.952 56 V HN 0.494 nan 8.190 nan 0.000 0.485 57 V N 2.136 121.986 119.914 -0.107 0.000 3.206 57 V HA 0.700 4.820 4.120 -0.000 0.000 0.305 57 V C -0.748 175.264 176.094 -0.135 0.000 1.257 57 V CA -1.003 61.201 62.300 -0.160 0.000 1.057 57 V CB 2.391 34.014 31.823 -0.334 0.000 1.075 57 V HN 0.715 nan 8.190 nan 0.000 0.443 58 E N 1.583 121.706 120.200 -0.130 0.000 2.231 58 E HA 0.556 4.906 4.350 -0.000 0.000 0.277 58 E C -1.345 175.183 176.600 -0.120 0.000 0.999 58 E CA -0.634 55.710 56.400 -0.093 0.000 0.827 58 E CB 2.294 31.964 29.700 -0.051 0.000 1.101 58 E HN 0.505 nan 8.360 nan 0.000 0.393 59 I N 3.111 123.612 120.570 -0.115 0.000 2.465 59 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 59 I C -0.371 175.727 176.117 -0.033 0.000 1.014 59 I CA -1.032 60.186 61.300 -0.136 0.000 1.093 59 I CB 1.536 39.356 38.000 -0.300 0.000 1.267 59 I HN 0.387 nan 8.210 nan 0.000 0.431 60 I N 5.603 126.254 120.570 0.135 0.000 2.404 60 I HA 0.272 4.442 4.170 -0.000 0.000 0.293 60 I C 0.344 176.742 176.117 0.469 0.000 0.992 60 I CA -0.747 60.691 61.300 0.231 0.000 1.149 60 I CB 1.609 39.674 38.000 0.109 0.000 1.315 60 I HN 0.638 nan 8.210 nan 0.000 0.446 61 E N 5.172 125.554 120.200 0.304 0.000 2.415 61 E HA 0.253 4.603 4.350 -0.000 0.000 0.263 61 E C -1.129 175.295 176.600 -0.293 0.000 0.995 61 E CA 0.290 56.518 56.400 -0.287 0.000 0.915 61 E CB 0.568 30.189 29.700 -0.131 0.000 0.951 61 E HN 0.616 nan 8.360 nan 0.000 0.449 62 S N 3.858 119.273 115.700 -0.475 0.000 2.565 62 S HA 0.282 4.752 4.470 -0.000 0.000 0.269 62 S C -0.954 173.516 174.600 -0.218 0.000 1.153 62 S CA -1.048 57.013 58.200 -0.232 0.000 0.835 62 S CB 1.310 64.446 63.200 -0.107 0.000 1.122 62 S HN 0.618 nan 8.310 nan 0.000 0.462 63 R N 1.665 122.087 120.500 -0.131 0.000 2.502 63 R HA 0.110 4.450 4.340 -0.000 0.000 0.292 63 R C -2.627 173.608 176.300 -0.109 0.000 0.998 63 R CA -0.773 55.261 56.100 -0.109 0.000 1.056 63 R CB -0.631 29.625 30.300 -0.073 0.000 0.939 63 R HN 0.302 nan 8.270 nan 0.000 0.411 64 P HA -0.153 nan 4.420 nan 0.000 0.264 64 P C -0.020 177.221 177.300 -0.097 0.000 1.156 64 P CA 0.459 63.499 63.100 -0.099 0.000 0.756 64 P CB 0.289 31.941 31.700 -0.080 0.000 0.764 65 I N 0.524 121.032 120.570 -0.103 0.000 4.244 65 I HA 0.082 4.252 4.170 -0.000 0.000 0.318 65 I C 0.713 176.768 176.117 -0.102 0.000 1.282 65 I CA 0.924 62.134 61.300 -0.150 0.000 1.276 65 I CB 0.095 37.939 38.000 -0.259 0.000 1.183 65 I HN 0.456 nan 8.210 nan 0.000 0.431 66 S N -1.168 114.494 115.700 -0.062 0.000 2.643 66 S HA 0.321 4.791 4.470 -0.000 0.000 0.266 66 S C -0.907 173.683 174.600 -0.016 0.000 1.130 66 S CA -1.092 57.088 58.200 -0.034 0.000 0.817 66 S CB 1.449 64.636 63.200 -0.022 0.000 1.107 66 S HN -0.048 nan 8.310 nan 0.000 0.471 67 K N 0.625 121.022 120.400 -0.006 0.000 2.412 67 K HA 0.210 4.530 4.320 -0.000 0.000 0.281 67 K C 0.295 176.907 176.600 0.019 0.000 1.027 67 K CA 0.338 56.627 56.287 0.004 0.000 0.989 67 K CB 0.110 32.614 32.500 0.006 0.000 0.935 67 K HN 0.904 nan 8.250 nan 0.000 0.475 68 R N 2.249 122.767 120.500 0.030 0.000 3.322 68 R HA -0.161 4.179 4.340 -0.000 0.000 0.266 68 R C -1.354 174.988 176.300 0.069 0.000 1.072 68 R CA 1.392 57.525 56.100 0.056 0.000 0.715 68 R CB -1.606 28.726 30.300 0.052 0.000 1.199 68 R HN 0.784 nan 8.270 nan 0.000 0.421 69 K N 0.802 121.238 120.400 0.059 0.000 2.536 69 K HA 0.202 4.522 4.320 -0.000 0.000 0.335 69 K C -0.955 175.657 176.600 0.020 0.000 1.390 69 K CA -0.608 55.722 56.287 0.072 0.000 1.083 69 K CB 0.357 32.888 32.500 0.052 0.000 1.416 69 K HN 0.154 nan 8.250 nan 0.000 0.509 70 R N 2.102 122.608 120.500 0.010 0.000 2.700 70 R HA 0.376 4.716 4.340 -0.000 0.000 0.399 70 R C -1.397 174.657 176.300 -0.408 0.000 1.115 70 R CA -0.034 55.944 56.100 -0.203 0.000 1.058 70 R CB 0.266 30.372 30.300 -0.322 0.000 1.389 70 R HN 0.217 nan 8.270 nan 0.000 0.582 71 F N -0.824 119.106 119.950 -0.033 0.000 2.608 71 F HA 0.523 5.050 4.527 -0.000 0.000 0.309 71 F C 0.091 175.905 175.800 0.024 0.000 1.103 71 F CA -0.877 57.098 58.000 -0.041 0.000 0.954 71 F CB 1.780 40.717 39.000 -0.105 0.000 1.267 71 F HN -0.254 nan 8.300 nan 0.000 0.444 72 R N 1.076 121.722 120.500 0.243 0.000 2.732 72 R HA 0.749 5.088 4.340 -0.000 0.000 0.278 72 R C -1.443 174.910 176.300 0.088 0.000 0.976 72 R CA -1.271 54.928 56.100 0.165 0.000 0.963 72 R CB 2.122 32.509 30.300 0.145 0.000 1.150 72 R HN 0.345 nan 8.270 nan 0.000 0.478 73 V N 3.824 123.749 119.914 0.018 0.000 2.370 73 V HA 0.009 4.129 4.120 -0.000 0.000 0.257 73 V C 1.880 177.955 176.094 -0.032 0.000 1.064 73 V CA 0.032 62.269 62.300 -0.104 0.000 0.975 73 V CB 0.298 31.913 31.823 -0.347 0.000 1.067 73 V HN 0.784 nan 8.190 nan 0.000 0.485 74 L N 4.546 125.753 121.223 -0.026 0.000 1.990 74 L HA -0.104 4.236 4.340 -0.000 0.000 0.213 74 L C 1.410 178.307 176.870 0.045 0.000 1.072 74 L CA 2.031 56.881 54.840 0.016 0.000 0.755 74 L CB 0.060 42.123 42.059 0.006 0.000 0.889 74 L HN 0.917 nan 8.230 nan 0.000 0.432 75 R N -2.064 118.439 120.500 0.005 0.000 2.789 75 R HA 0.279 4.619 4.340 -0.000 0.000 0.279 75 R C -1.564 174.760 176.300 0.040 0.000 1.010 75 R CA -0.896 55.264 56.100 0.101 0.000 0.855 75 R CB 0.811 31.160 30.300 0.082 0.000 1.312 75 R HN 0.021 nan 8.270 nan 0.000 0.479 76 L N 2.262 123.602 121.223 0.195 0.000 2.276 76 L HA 0.339 4.679 4.340 -0.000 0.000 0.286 76 L C 0.122 177.029 176.870 0.062 0.000 1.061 76 L CA -0.539 54.396 54.840 0.159 0.000 0.807 76 L CB 1.667 43.894 42.059 0.280 0.000 1.177 76 L HN 0.648 nan 8.230 nan 0.000 0.429 77 V N 3.790 123.714 119.914 0.016 0.000 2.365 77 V HA 0.037 4.157 4.120 -0.000 0.000 0.232 77 V C 0.413 176.517 176.094 0.017 0.000 1.065 77 V CA 0.777 63.081 62.300 0.007 0.000 1.054 77 V CB -0.151 31.664 31.823 -0.013 0.000 0.685 77 V HN 0.922 nan 8.190 nan 0.000 0.480 78 E N 0.038 120.245 120.200 0.012 0.000 2.212 78 E HA 0.480 4.830 4.350 -0.000 0.000 0.268 78 E C -0.756 175.859 176.600 0.024 0.000 0.902 78 E CA -0.378 56.032 56.400 0.016 0.000 0.779 78 E CB 1.867 31.572 29.700 0.008 0.000 1.172 78 E HN 0.198 nan 8.360 nan 0.000 0.409 79 S N 2.945 118.662 115.700 0.028 0.000 2.537 79 S HA 0.569 5.039 4.470 -0.000 0.000 0.275 79 S C 0.397 175.011 174.600 0.023 0.000 1.272 79 S CA 0.495 58.715 58.200 0.033 0.000 1.050 79 S CB 0.200 63.419 63.200 0.031 0.000 0.961 79 S HN 1.195 nan 8.310 nan 0.000 0.496 80 G N 3.444 112.259 108.800 0.025 0.000 3.222 80 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.685 80 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.685 80 G C -0.366 174.542 174.900 0.013 0.000 1.498 80 G CA 0.312 45.423 45.100 0.019 0.000 1.195 80 G HN 1.720 nan 8.290 nan 0.000 0.602 81 R N 1.044 121.551 120.500 0.012 0.000 2.366 81 R HA 0.032 4.372 4.340 -0.000 0.000 0.238 81 R C 0.625 176.931 176.300 0.011 0.000 0.726 81 R CA -0.371 55.735 56.100 0.010 0.000 0.786 81 R CB -1.313 28.991 30.300 0.007 0.000 1.499 81 R HN 0.431 nan 8.270 nan 0.000 0.318 82 M N 2.196 121.804 119.600 0.015 0.000 3.288 82 M HA -0.160 4.320 4.480 -0.000 0.000 0.291 82 M C 1.914 178.227 176.300 0.022 0.000 1.067 82 M CA 2.493 57.805 55.300 0.020 0.000 1.066 82 M CB -1.268 31.344 32.600 0.020 0.000 1.172 82 M HN 0.849 nan 8.290 nan 0.000 0.584 83 D N 0.195 120.607 120.400 0.020 0.000 3.266 83 D HA -0.343 4.297 4.640 -0.000 0.000 0.514 83 D C 1.725 178.043 176.300 0.029 0.000 1.004 83 D CA 2.920 56.932 54.000 0.020 0.000 1.516 83 D CB -1.405 39.403 40.800 0.014 0.000 0.400 83 D HN 0.506 nan 8.370 nan 0.000 0.597 84 L N 0.687 121.925 121.223 0.024 0.000 2.010 84 L HA -0.249 4.091 4.340 -0.000 0.000 0.219 84 L C 3.145 180.050 176.870 0.059 0.000 1.077 84 L CA 2.408 57.265 54.840 0.028 0.000 0.773 84 L CB -0.655 41.407 42.059 0.005 0.000 0.892 84 L HN 0.188 nan 8.230 nan 0.000 0.436 85 V N -0.790 119.157 119.914 0.056 0.000 2.255 85 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 85 V C 2.524 178.699 176.094 0.136 0.000 1.051 85 V CA 1.772 64.135 62.300 0.104 0.000 1.018 85 V CB -0.640 31.226 31.823 0.072 0.000 0.641 85 V HN 0.422 nan 8.190 nan 0.000 0.445 86 E N 0.779 121.022 120.200 0.071 0.000 2.035 86 E HA -0.274 4.076 4.350 -0.000 0.000 0.204 86 E C 2.227 178.849 176.600 0.037 0.000 1.025 86 E CA 1.716 58.141 56.400 0.040 0.000 0.835 86 E CB -0.463 29.251 29.700 0.024 0.000 0.764 86 E HN 0.608 nan 8.360 nan 0.000 0.457 87 K N -0.142 120.287 120.400 0.049 0.000 2.107 87 K HA -0.244 4.076 4.320 -0.000 0.000 0.211 87 K C 2.255 178.890 176.600 0.059 0.000 1.049 87 K CA 1.872 58.186 56.287 0.045 0.000 0.927 87 K CB -0.467 32.065 32.500 0.053 0.000 0.714 87 K HN 0.151 nan 8.250 nan 0.000 0.452 88 Y N 1.757 122.040 120.300 -0.029 0.000 2.114 88 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 88 Y C 1.844 177.709 175.900 -0.059 0.000 1.143 88 Y CA 1.381 59.453 58.100 -0.046 0.000 1.135 88 Y CB -0.445 37.986 38.460 -0.048 0.000 0.980 88 Y HN -0.074 nan 8.280 nan 0.000 0.499 89 L N -0.211 120.879 121.223 -0.222 0.000 2.043 89 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 89 L C 2.483 179.199 176.870 -0.258 0.000 1.075 89 L CA 1.770 56.430 54.840 -0.299 0.000 0.752 89 L CB -0.769 41.235 42.059 -0.091 0.000 0.891 89 L HN 0.292 nan 8.230 nan 0.000 0.432 90 I N -0.742 119.740 120.570 -0.146 0.000 2.252 90 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 90 I C 2.896 178.950 176.117 -0.105 0.000 1.102 90 I CA 1.088 62.331 61.300 -0.095 0.000 1.385 90 I CB -0.423 37.553 38.000 -0.040 0.000 1.064 90 I HN 0.241 nan 8.210 nan 0.000 0.414 91 R N 1.169 121.592 120.500 -0.128 0.000 2.091 91 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 91 R C 2.483 178.653 176.300 -0.216 0.000 1.136 91 R CA 1.633 57.684 56.100 -0.081 0.000 0.959 91 R CB -0.266 30.000 30.300 -0.057 0.000 0.856 91 R HN 0.254 nan 8.270 nan 0.000 0.437 92 R N 0.374 120.592 120.500 -0.470 0.000 2.127 92 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 92 R C 2.237 178.347 176.300 -0.316 0.000 1.134 92 R CA 2.038 57.761 56.100 -0.628 0.000 0.975 92 R CB -0.067 29.858 30.300 -0.625 0.000 0.865 92 R HN 0.313 nan 8.270 nan 0.000 0.447 93 Q N -0.039 119.664 119.800 -0.162 0.000 2.062 93 Q HA -0.106 4.234 4.340 -0.000 0.000 0.196 93 Q C 1.625 177.658 176.000 0.055 0.000 0.967 93 Q CA 1.374 57.150 55.803 -0.045 0.000 0.832 93 Q CB -0.003 28.704 28.738 -0.050 0.000 0.899 93 Q HN 0.245 nan 8.270 nan 0.000 0.442 94 N N -0.195 118.556 118.700 0.086 0.000 2.111 94 N HA -0.232 4.508 4.740 -0.000 0.000 0.197 94 N C 1.271 176.882 175.510 0.169 0.000 1.011 94 N CA 1.527 54.651 53.050 0.123 0.000 0.880 94 N CB -0.486 38.091 38.487 0.149 0.000 1.031 94 N HN 0.372 nan 8.380 nan 0.000 0.444 95 Y N 1.676 121.952 120.300 -0.040 0.000 2.228 95 Y HA -0.242 4.308 4.550 -0.000 0.000 0.285 95 Y C 1.966 177.851 175.900 -0.026 0.000 1.178 95 Y CA 0.844 58.925 58.100 -0.032 0.000 1.202 95 Y CB -0.625 37.812 38.460 -0.038 0.000 0.974 95 Y HN 0.070 nan 8.280 nan 0.000 0.527 96 Q N -0.366 119.515 119.800 0.135 0.000 2.754 96 Q HA -0.337 4.003 4.340 -0.000 0.000 0.478 96 Q C 1.486 177.513 176.000 0.045 0.000 0.475 96 Q CA 2.268 58.108 55.803 0.063 0.000 1.020 96 Q CB -1.508 27.250 28.738 0.035 0.000 1.712 96 Q HN 0.398 nan 8.270 nan 0.000 1.132 97 S N 0.743 116.455 115.700 0.021 0.000 2.754 97 S HA 0.169 4.639 4.470 -0.000 0.000 0.247 97 S C 0.101 174.696 174.600 -0.007 0.000 1.031 97 S CA -0.198 58.007 58.200 0.009 0.000 1.014 97 S CB 0.131 63.334 63.200 0.006 0.000 0.918 97 S HN 0.363 nan 8.310 nan 0.000 0.519 98 L N 1.965 123.175 121.223 -0.020 0.000 3.160 98 L HA 0.348 4.688 4.340 -0.000 0.000 0.258 98 L C 0.665 177.507 176.870 -0.045 0.000 1.463 98 L CA 0.176 54.992 54.840 -0.040 0.000 1.153 98 L CB -2.140 39.879 42.059 -0.067 0.000 1.417 98 L HN 0.228 nan 8.230 nan 0.000 0.448 99 S N -1.365 114.318 115.700 -0.028 0.000 3.050 99 S HA 0.231 4.701 4.470 -0.000 0.000 0.261 99 S C 1.314 175.905 174.600 -0.016 0.000 1.057 99 S CA -0.493 57.693 58.200 -0.024 0.000 1.012 99 S CB 0.255 63.444 63.200 -0.019 0.000 0.919 99 S HN 0.357 nan 8.310 nan 0.000 0.429 100 K N 0.324 120.717 120.400 -0.011 0.000 2.462 100 K HA 0.437 4.757 4.320 -0.000 0.000 0.201 100 K C 1.362 177.957 176.600 -0.007 0.000 1.268 100 K CA 0.196 56.478 56.287 -0.008 0.000 0.933 100 K CB 0.453 32.951 32.500 -0.004 0.000 1.162 100 K HN 0.140 nan 8.250 nan 0.000 0.527 101 R N -0.208 120.287 120.500 -0.007 0.000 2.342 101 R HA 0.292 4.631 4.340 -0.000 0.000 0.179 101 R C 0.647 176.942 176.300 -0.009 0.000 0.989 101 R CA 1.038 57.134 56.100 -0.007 0.000 1.125 101 R CB 0.521 30.819 30.300 -0.004 0.000 1.211 101 R HN 0.239 nan 8.270 nan 0.000 0.568 102 G N -0.515 108.279 108.800 -0.010 0.000 2.326 102 G HA2 0.209 4.169 3.960 -0.000 0.000 0.413 102 G HA3 0.209 4.169 3.960 -0.000 0.000 0.413 102 G C -0.192 174.703 174.900 -0.007 0.000 1.444 102 G CA -0.605 44.487 45.100 -0.013 0.000 1.002 102 G HN 0.384 nan 8.290 nan 0.000 0.649 103 G N -0.374 108.420 108.800 -0.010 0.000 2.529 103 G HA2 0.532 4.492 3.960 -0.000 0.000 0.277 103 G HA3 0.532 4.492 3.960 -0.000 0.000 0.277 103 G C -0.335 174.567 174.900 0.004 0.000 1.383 103 G CA 0.003 45.105 45.100 0.003 0.000 1.050 103 G HN 0.647 nan 8.290 nan 0.000 0.526 104 K N -1.126 119.279 120.400 0.009 0.000 2.435 104 K HA 0.787 5.107 4.320 -0.000 0.000 0.251 104 K C -0.289 176.314 176.600 0.004 0.000 0.954 104 K CA -0.521 55.769 56.287 0.005 0.000 0.820 104 K CB 2.097 34.599 32.500 0.005 0.000 1.292 104 K HN 0.810 nan 8.250 nan 0.000 0.436 105 A N 0.000 122.821 122.820 0.002 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.038 52.037 0.001 0.000 0.836 105 A CB 0.000 19.000 19.000 0.001 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486