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 3pyu_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSK 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 0.000 177.291 177.300 -0.015 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 3 K N 2.134 122.520 120.400 -0.023 0.000 2.319 3 K HA 0.050 4.370 4.320 0.000 0.000 0.277 3 K C 0.612 177.202 176.600 -0.016 0.000 1.111 3 K CA -0.033 56.232 56.287 -0.037 0.000 1.093 3 K CB 0.497 32.967 32.500 -0.050 0.000 0.910 3 K HN 0.343 nan 8.250 nan 0.000 0.452 4 K N 1.922 122.320 120.400 -0.003 0.000 2.591 4 K HA -0.060 4.260 4.320 0.000 0.000 0.280 4 K C -0.597 176.044 176.600 0.069 0.000 0.964 4 K CA 0.277 56.585 56.287 0.035 0.000 1.014 4 K CB 0.484 33.024 32.500 0.067 0.000 0.877 4 K HN 0.270 nan 8.250 nan 0.000 0.502 5 V N 4.786 124.725 119.914 0.042 0.000 3.007 5 V HA 0.558 4.678 4.120 0.000 0.000 0.311 5 V C -0.884 175.183 176.094 -0.045 0.000 1.120 5 V CA -1.022 61.293 62.300 0.025 0.000 0.980 5 V CB 1.747 33.573 31.823 0.005 0.000 1.033 5 V HN 0.698 nan 8.190 nan 0.000 0.429 6 L N 1.808 122.968 121.223 -0.105 0.000 2.472 6 L HA 0.691 5.031 4.340 0.000 0.000 0.260 6 L C -0.442 176.325 176.870 -0.171 0.000 0.963 6 L CA -0.628 54.102 54.840 -0.184 0.000 0.829 6 L CB 2.760 44.594 42.059 -0.374 0.000 1.348 6 L HN 0.740 nan 8.230 nan 0.000 0.408 7 T N -0.776 113.696 114.554 -0.136 0.000 2.749 7 T HA 0.796 5.146 4.350 0.000 0.000 0.287 7 T C 0.072 174.696 174.700 -0.127 0.000 0.970 7 T CA -0.667 61.361 62.100 -0.120 0.000 0.980 7 T CB 1.640 70.460 68.868 -0.079 0.000 0.924 7 T HN 0.833 nan 8.240 nan 0.000 0.456 8 G N 0.892 109.610 108.800 -0.137 0.000 2.690 8 G HA2 0.582 4.542 3.960 0.000 0.000 0.293 8 G HA3 0.582 4.542 3.960 0.000 0.000 0.293 8 G C -0.940 173.896 174.900 -0.107 0.000 1.399 8 G CA -0.813 44.215 45.100 -0.119 0.000 0.890 8 G HN 0.931 nan 8.290 nan 0.000 0.485 9 V N 1.241 121.103 119.914 -0.087 0.000 2.649 9 V HA 0.586 4.707 4.120 0.000 0.000 0.292 9 V C 0.469 176.514 176.094 -0.080 0.000 1.055 9 V CA -0.440 61.816 62.300 -0.072 0.000 1.023 9 V CB 1.237 33.032 31.823 -0.046 0.000 0.992 9 V HN 0.716 nan 8.190 nan 0.000 0.480 10 V N 6.022 125.899 119.914 -0.061 0.000 2.715 10 V HA 0.233 4.354 4.120 0.000 0.000 0.299 10 V C 0.800 176.881 176.094 -0.023 0.000 1.054 10 V CA 1.104 63.378 62.300 -0.044 0.000 1.077 10 V CB 1.643 33.456 31.823 -0.017 0.000 0.972 10 V HN 0.868 nan 8.190 nan 0.000 0.484 11 V N 4.700 124.602 119.914 -0.020 0.000 3.392 11 V HA 0.425 4.545 4.120 0.000 0.000 0.294 11 V C -0.056 176.087 176.094 0.082 0.000 1.561 11 V CA 0.919 63.227 62.300 0.013 0.000 1.056 11 V CB 0.787 32.519 31.823 -0.152 0.000 0.882 11 V HN 0.943 nan 8.190 nan 0.000 0.440 12 S N 0.383 116.117 115.700 0.056 0.000 2.579 12 S HA 0.254 4.724 4.470 0.000 0.000 0.290 12 S C -0.663 173.969 174.600 0.054 0.000 1.123 12 S CA 0.125 58.366 58.200 0.069 0.000 0.894 12 S CB 1.621 64.872 63.200 0.085 0.000 1.095 12 S HN 0.487 nan 8.310 nan 0.000 0.450 13 D N 2.344 122.775 120.400 0.052 0.000 2.500 13 D HA 0.135 4.775 4.640 0.000 0.000 0.217 13 D C 0.589 176.915 176.300 0.043 0.000 1.159 13 D CA -0.247 53.782 54.000 0.048 0.000 0.828 13 D CB 0.103 40.930 40.800 0.046 0.000 1.039 13 D HN 0.356 nan 8.370 nan 0.000 0.512 14 K N 0.379 120.805 120.400 0.043 0.000 2.585 14 K HA 0.098 4.418 4.320 0.000 0.000 0.194 14 K C 0.875 177.498 176.600 0.038 0.000 1.037 14 K CA 0.401 56.711 56.287 0.038 0.000 0.964 14 K CB -0.222 32.301 32.500 0.039 0.000 0.787 14 K HN 0.283 nan 8.250 nan 0.000 0.488 15 M N 0.824 120.450 119.600 0.043 0.000 2.342 15 M HA 0.096 4.576 4.480 0.000 0.000 0.332 15 M C -0.344 175.982 176.300 0.043 0.000 1.166 15 M CA -0.232 55.095 55.300 0.045 0.000 1.086 15 M CB 1.231 33.863 32.600 0.054 0.000 1.541 15 M HN 0.000 nan 8.290 nan 0.000 0.462 16 Q N 3.288 123.115 119.800 0.044 0.000 2.348 16 Q HA 0.103 4.443 4.340 0.000 0.000 0.251 16 Q C -0.458 175.576 176.000 0.056 0.000 1.113 16 Q CA 0.147 55.976 55.803 0.043 0.000 0.902 16 Q CB 0.099 28.862 28.738 0.041 0.000 1.333 16 Q HN 0.585 nan 8.270 nan 0.000 0.457 17 K N -0.264 120.159 120.400 0.039 0.000 3.341 17 K HA -0.143 4.177 4.320 0.000 0.000 0.305 17 K C -0.553 176.077 176.600 0.051 0.000 1.270 17 K CA 0.920 57.220 56.287 0.022 0.000 0.897 17 K CB -1.492 31.042 32.500 0.056 0.000 1.264 17 K HN 0.519 nan 8.250 nan 0.000 0.468 18 T N 0.015 114.610 114.554 0.069 0.000 2.906 18 T HA 0.694 5.044 4.350 0.000 0.000 0.295 18 T C -0.639 174.103 174.700 0.069 0.000 1.075 18 T CA -0.469 61.686 62.100 0.093 0.000 1.005 18 T CB 2.568 71.498 68.868 0.104 0.000 1.136 18 T HN 0.174 nan 8.240 nan 0.000 0.498 19 V N -0.814 119.142 119.914 0.070 0.000 2.851 19 V HA 0.691 4.811 4.120 0.000 0.000 0.307 19 V C -0.405 175.712 176.094 0.038 0.000 1.129 19 V CA -0.993 61.338 62.300 0.051 0.000 0.932 19 V CB 1.651 33.502 31.823 0.047 0.000 1.024 19 V HN 0.858 nan 8.190 nan 0.000 0.426 20 T N 3.514 118.083 114.554 0.025 0.000 2.743 20 T HA 0.610 4.960 4.350 0.000 0.000 0.293 20 T C -0.138 174.539 174.700 -0.038 0.000 0.945 20 T CA -0.237 61.864 62.100 0.001 0.000 1.030 20 T CB 1.114 69.985 68.868 0.004 0.000 0.912 20 T HN 0.703 nan 8.240 nan 0.000 0.483 21 V N 4.910 124.799 119.914 -0.042 0.000 2.448 21 V HA 0.484 4.605 4.120 0.000 0.000 0.295 21 V C -0.403 175.645 176.094 -0.078 0.000 1.025 21 V CA -0.984 61.270 62.300 -0.075 0.000 0.859 21 V CB 1.651 33.420 31.823 -0.090 0.000 0.988 21 V HN 0.642 nan 8.190 nan 0.000 0.431 22 L N 6.651 127.793 121.223 -0.135 0.000 2.307 22 L HA 0.774 5.114 4.340 0.000 0.000 0.284 22 L C -0.491 176.325 176.870 -0.090 0.000 1.023 22 L CA -0.029 54.725 54.840 -0.144 0.000 0.810 22 L CB 1.803 43.685 42.059 -0.295 0.000 1.231 22 L HN 0.485 nan 8.230 nan 0.000 0.423 23 V N 3.887 123.778 119.914 -0.038 0.000 2.445 23 V HA 0.386 4.506 4.120 0.000 0.000 0.283 23 V C -0.289 175.801 176.094 -0.006 0.000 1.014 23 V CA -0.833 61.440 62.300 -0.046 0.000 0.852 23 V CB 0.976 32.737 31.823 -0.103 0.000 1.021 23 V HN 0.735 nan 8.190 nan 0.000 0.435 24 E N 4.549 124.746 120.200 -0.005 0.000 2.299 24 E HA 0.305 4.655 4.350 0.000 0.000 0.272 24 E C 0.235 176.852 176.600 0.028 0.000 1.043 24 E CA -0.295 56.120 56.400 0.026 0.000 0.895 24 E CB 1.032 30.751 29.700 0.032 0.000 1.011 24 E HN 0.763 nan 8.360 nan 0.000 0.432 25 R N 2.182 122.712 120.500 0.050 0.000 2.606 25 R HA 0.398 4.738 4.340 0.000 0.000 0.249 25 R C -0.119 176.269 176.300 0.147 0.000 1.127 25 R CA -0.804 55.333 56.100 0.062 0.000 1.133 25 R CB 0.793 31.104 30.300 0.018 0.000 1.243 25 R HN 0.493 nan 8.270 nan 0.000 0.558 26 Q N -0.124 119.793 119.800 0.196 0.000 2.553 26 Q HA 0.634 4.974 4.340 0.000 0.000 0.293 26 Q C -1.123 175.151 176.000 0.456 0.000 1.038 26 Q CA -1.117 54.871 55.803 0.307 0.000 0.777 26 Q CB 2.468 31.291 28.738 0.142 0.000 1.487 26 Q HN 0.764 nan 8.270 nan 0.000 0.426 27 F N -3.807 116.158 119.950 0.026 0.000 2.952 27 F HA 0.636 5.163 4.527 0.000 0.000 0.329 27 F C -3.325 172.499 175.800 0.039 0.000 1.137 27 F CA -1.964 56.050 58.000 0.023 0.000 0.889 27 F CB 0.775 39.783 39.000 0.013 0.000 1.335 27 F HN 0.337 nan 8.300 nan 0.000 0.449 28 P HA 0.219 nan 4.420 nan 0.000 0.301 28 P C -1.377 175.813 177.300 -0.182 0.000 1.337 28 P CA -0.122 62.881 63.100 -0.161 0.000 0.889 28 P CB 1.132 32.826 31.700 -0.008 0.000 1.050 29 H N 5.835 124.767 119.070 -0.229 0.000 2.975 29 H HA 0.055 4.611 4.556 0.000 0.000 0.303 29 H C -1.225 174.078 175.328 -0.042 0.000 1.023 29 H CA -1.273 54.703 56.048 -0.119 0.000 1.473 29 H CB 0.473 30.227 29.762 -0.012 0.000 1.498 29 H HN 0.215 nan 8.280 nan 0.000 0.549 30 P HA -0.225 nan 4.420 nan 0.000 0.219 30 P C 1.118 178.376 177.300 -0.071 0.000 1.147 30 P CA 1.064 64.071 63.100 -0.156 0.000 0.821 30 P CB 0.344 31.908 31.700 -0.227 0.000 0.771 31 L N -4.785 116.492 121.223 0.089 0.000 3.076 31 L HA 0.268 4.608 4.340 0.000 0.000 0.271 31 L C 1.384 177.988 176.870 -0.443 0.000 1.152 31 L CA 0.673 55.351 54.840 -0.270 0.000 0.996 31 L CB 0.079 41.776 42.059 -0.603 0.000 1.453 31 L HN -0.233 nan 8.230 nan 0.000 0.571 32 Y N -1.321 119.134 120.300 0.259 0.000 2.500 32 Y HA 0.502 5.052 4.550 0.000 0.000 0.246 32 Y C 1.904 177.806 175.900 0.003 0.000 1.146 32 Y CA 0.085 58.156 58.100 -0.048 0.000 1.230 32 Y CB 0.694 38.913 38.460 -0.403 0.000 1.214 32 Y HN 0.130 nan 8.280 nan 0.000 0.526 33 G N 1.627 110.525 108.800 0.164 0.000 4.861 33 G HA2 -0.493 3.467 3.960 0.000 0.000 0.226 33 G HA3 -0.493 3.467 3.960 0.000 0.000 0.226 33 G C 0.598 175.522 174.900 0.041 0.000 1.350 33 G CA 0.597 45.743 45.100 0.076 0.000 1.018 33 G HN 0.372 nan 8.290 nan 0.000 0.712 34 K N 1.477 121.899 120.400 0.036 0.000 2.419 34 K HA 0.084 4.404 4.320 0.000 0.000 0.258 34 K C 0.580 177.156 176.600 -0.041 0.000 1.089 34 K CA 0.319 56.605 56.287 -0.002 0.000 1.180 34 K CB -0.101 32.392 32.500 -0.011 0.000 0.778 34 K HN 0.530 nan 8.250 nan 0.000 0.492 35 V N 7.331 127.214 119.914 -0.053 0.000 2.539 35 V HA -0.064 4.056 4.120 0.000 0.000 0.300 35 V C 0.831 176.841 176.094 -0.141 0.000 1.019 35 V CA 0.473 62.712 62.300 -0.101 0.000 1.160 35 V CB -0.709 31.088 31.823 -0.043 0.000 0.901 35 V HN 0.638 nan 8.190 nan 0.000 0.481 36 I N 2.275 122.660 120.570 -0.308 0.000 2.947 36 I HA 0.722 4.892 4.170 0.000 0.000 0.314 36 I C -0.284 175.756 176.117 -0.127 0.000 1.028 36 I CA -1.142 60.015 61.300 -0.238 0.000 1.077 36 I CB 1.924 39.768 38.000 -0.260 0.000 1.274 36 I HN 0.365 nan 8.210 nan 0.000 0.485 37 K N 2.591 123.010 120.400 0.031 0.000 2.426 37 K HA 0.626 4.946 4.320 0.000 0.000 0.254 37 K C -1.075 175.636 176.600 0.186 0.000 0.936 37 K CA -0.697 55.671 56.287 0.136 0.000 0.801 37 K CB 2.448 34.996 32.500 0.079 0.000 1.139 37 K HN 0.604 nan 8.250 nan 0.000 0.424 38 R N 0.325 120.971 120.500 0.242 0.000 2.855 38 R HA 0.512 4.853 4.340 0.000 0.000 0.266 38 R C -1.379 174.989 176.300 0.113 0.000 1.034 38 R CA -0.475 55.733 56.100 0.181 0.000 0.944 38 R CB 2.076 32.510 30.300 0.222 0.000 1.219 38 R HN 0.787 nan 8.270 nan 0.000 0.474 39 S N 0.259 116.006 115.700 0.079 0.000 2.570 39 S HA 0.577 5.047 4.470 0.000 0.000 0.270 39 S C -1.583 173.035 174.600 0.030 0.000 1.149 39 S CA -1.025 57.205 58.200 0.051 0.000 0.837 39 S CB 2.160 65.384 63.200 0.040 0.000 1.124 39 S HN 0.501 nan 8.310 nan 0.000 0.465 40 K N 0.488 120.905 120.400 0.029 0.000 2.469 40 K HA 0.451 4.771 4.320 0.000 0.000 0.254 40 K C -1.512 175.066 176.600 -0.036 0.000 0.939 40 K CA -0.699 55.569 56.287 -0.031 0.000 0.812 40 K CB 1.826 34.277 32.500 -0.081 0.000 1.301 40 K HN 0.751 nan 8.250 nan 0.000 0.433 41 K N 2.363 122.677 120.400 -0.143 0.000 2.172 41 K HA 0.286 4.606 4.320 0.000 0.000 0.276 41 K C -1.152 175.310 176.600 -0.229 0.000 1.013 41 K CA -0.557 55.657 56.287 -0.122 0.000 0.913 41 K CB 0.849 33.275 32.500 -0.124 0.000 1.055 41 K HN 0.344 nan 8.250 nan 0.000 0.461 42 Y N 1.159 121.355 120.300 -0.174 0.000 2.446 42 Y HA 0.277 4.827 4.550 0.000 0.000 0.345 42 Y C -0.434 175.407 175.900 -0.099 0.000 0.984 42 Y CA -1.134 56.853 58.100 -0.189 0.000 1.058 42 Y CB 1.253 39.466 38.460 -0.412 0.000 1.220 42 Y HN 0.291 nan 8.280 nan 0.000 0.455 43 L N 3.365 124.653 121.223 0.109 0.000 2.315 43 L HA 0.568 4.908 4.340 0.000 0.000 0.278 43 L C 0.215 177.186 176.870 0.167 0.000 1.088 43 L CA -0.520 54.385 54.840 0.108 0.000 0.899 43 L CB -0.455 41.654 42.059 0.084 0.000 1.277 43 L HN 0.754 nan 8.230 nan 0.000 0.431 44 A N 2.706 125.609 122.820 0.137 0.000 2.302 44 A HA 0.458 4.778 4.320 0.000 0.000 0.285 44 A C -0.589 177.108 177.584 0.188 0.000 1.105 44 A CA -0.321 51.814 52.037 0.164 0.000 0.816 44 A CB 0.196 19.243 19.000 0.078 0.000 1.067 44 A HN 0.720 nan 8.150 nan 0.000 0.489 45 H N -0.124 119.005 119.070 0.099 0.000 2.472 45 H HA 0.561 5.117 4.556 0.000 0.000 0.335 45 H C -1.292 174.096 175.328 0.101 0.000 1.136 45 H CA -0.262 55.838 56.048 0.086 0.000 1.264 45 H CB 1.387 31.194 29.762 0.076 0.000 1.486 45 H HN 0.518 nan 8.280 nan 0.000 0.517 46 D N 5.399 125.484 120.400 -0.525 0.000 2.823 46 D HA 0.142 4.782 4.640 0.000 0.000 0.255 46 D C -2.196 173.887 176.300 -0.363 0.000 1.257 46 D CA -1.601 52.226 54.000 -0.289 0.000 0.803 46 D CB 0.776 41.586 40.800 0.018 0.000 1.384 46 D HN 0.389 nan 8.370 nan 0.000 0.541 47 P HA -0.106 nan 4.420 nan 0.000 0.223 47 P C 0.542 177.784 177.300 -0.096 0.000 1.144 47 P CA 0.899 63.864 63.100 -0.224 0.000 0.783 47 P CB 0.446 32.119 31.700 -0.045 0.000 0.771 48 E N -0.428 119.710 120.200 -0.103 0.000 2.474 48 E HA 0.027 4.377 4.350 0.000 0.000 0.195 48 E C 0.224 176.770 176.600 -0.091 0.000 1.039 48 E CA -0.246 56.103 56.400 -0.085 0.000 0.881 48 E CB -0.175 29.464 29.700 -0.101 0.000 0.970 48 E HN 0.217 nan 8.360 nan 0.000 0.486 49 E N 0.645 120.797 120.200 -0.080 0.000 2.494 49 E HA -0.330 4.020 4.350 0.000 0.000 0.249 49 E C 1.106 177.656 176.600 -0.083 0.000 1.184 49 E CA 0.918 57.287 56.400 -0.052 0.000 0.727 49 E CB -0.795 28.886 29.700 -0.031 0.000 1.281 49 E HN 0.445 nan 8.360 nan 0.000 0.405 50 K N -0.561 119.732 120.400 -0.179 0.000 1.991 50 K HA -0.123 4.197 4.320 0.000 0.000 0.207 50 K C 0.678 177.110 176.600 -0.279 0.000 1.045 50 K CA 1.024 57.129 56.287 -0.304 0.000 0.937 50 K CB -0.360 31.823 32.500 -0.528 0.000 0.720 50 K HN 0.121 nan 8.250 nan 0.000 0.438 51 Y N 3.871 124.158 120.300 -0.022 0.000 2.620 51 Y HA -0.030 4.520 4.550 0.000 0.000 0.330 51 Y C 0.915 176.809 175.900 -0.010 0.000 1.186 51 Y CA -0.491 57.600 58.100 -0.015 0.000 1.467 51 Y CB 0.452 38.902 38.460 -0.016 0.000 1.262 51 Y HN 0.169 nan 8.280 nan 0.000 0.550 52 K N 2.998 123.476 120.400 0.131 0.000 2.416 52 K HA 0.468 4.788 4.320 0.000 0.000 0.244 52 K C -0.601 176.046 176.600 0.078 0.000 1.044 52 K CA -0.941 55.393 56.287 0.078 0.000 0.972 52 K CB 0.830 33.357 32.500 0.044 0.000 1.286 52 K HN 0.562 nan 8.250 nan 0.000 0.500 53 L N 0.171 121.427 121.223 0.055 0.000 2.479 53 L HA 0.173 4.513 4.340 0.000 0.000 0.270 53 L C 1.211 178.107 176.870 0.043 0.000 1.236 53 L CA 2.349 57.218 54.840 0.048 0.000 0.823 53 L CB -0.411 41.674 42.059 0.044 0.000 1.098 53 L HN 1.038 nan 8.230 nan 0.000 0.500 54 G N 0.982 109.803 108.800 0.035 0.000 2.189 54 G HA2 -0.273 3.687 3.960 0.000 0.000 0.267 54 G HA3 -0.273 3.687 3.960 0.000 0.000 0.267 54 G C 0.078 174.992 174.900 0.022 0.000 0.975 54 G CA 0.429 45.546 45.100 0.027 0.000 0.644 54 G HN 0.759 nan 8.290 nan 0.000 0.537 55 D N 0.063 120.481 120.400 0.029 0.000 2.382 55 D HA 0.457 5.097 4.640 0.000 0.000 0.245 55 D C 0.473 176.761 176.300 -0.021 0.000 1.120 55 D CA -0.062 53.953 54.000 0.026 0.000 0.890 55 D CB 1.824 42.666 40.800 0.071 0.000 1.201 55 D HN 0.124 nan 8.370 nan 0.000 0.433 56 V N 2.356 122.253 119.914 -0.029 0.000 2.398 56 V HA 0.437 4.557 4.120 0.000 0.000 0.286 56 V C 0.176 176.216 176.094 -0.091 0.000 1.026 56 V CA -0.595 61.671 62.300 -0.056 0.000 0.868 56 V CB 1.523 33.324 31.823 -0.037 0.000 0.982 56 V HN 0.386 nan 8.190 nan 0.000 0.443 57 V N 1.812 121.647 119.914 -0.132 0.000 2.925 57 V HA 0.594 4.715 4.120 0.000 0.000 0.311 57 V C -0.507 175.491 176.094 -0.161 0.000 1.104 57 V CA -1.062 61.123 62.300 -0.192 0.000 0.954 57 V CB 1.982 33.605 31.823 -0.334 0.000 1.022 57 V HN 0.782 nan 8.190 nan 0.000 0.427 58 E N 1.795 121.910 120.200 -0.142 0.000 2.313 58 E HA 0.571 4.921 4.350 0.000 0.000 0.276 58 E C -1.401 175.135 176.600 -0.107 0.000 1.031 58 E CA -0.474 55.863 56.400 -0.105 0.000 0.857 58 E CB 1.877 31.540 29.700 -0.063 0.000 1.040 58 E HN 0.517 nan 8.360 nan 0.000 0.408 59 I N 3.621 124.140 120.570 -0.086 0.000 2.498 59 I HA 0.355 4.525 4.170 0.000 0.000 0.290 59 I C -0.805 175.381 176.117 0.116 0.000 1.032 59 I CA -0.462 60.823 61.300 -0.025 0.000 1.073 59 I CB 1.669 39.572 38.000 -0.162 0.000 1.251 59 I HN 0.470 nan 8.210 nan 0.000 0.426 60 I N 5.489 126.174 120.570 0.191 0.000 2.474 60 I HA 0.339 4.509 4.170 0.000 0.000 0.294 60 I C 0.201 176.337 176.117 0.033 0.000 1.005 60 I CA -0.663 60.724 61.300 0.145 0.000 1.113 60 I CB 1.315 39.340 38.000 0.041 0.000 1.289 60 I HN 0.628 nan 8.210 nan 0.000 0.436 61 E N 5.167 125.240 120.200 -0.211 0.000 2.529 61 E HA 0.090 4.441 4.350 0.000 0.000 0.259 61 E C -1.135 175.237 176.600 -0.379 0.000 0.966 61 E CA 0.479 56.454 56.400 -0.708 0.000 0.937 61 E CB 0.588 30.040 29.700 -0.414 0.000 0.923 61 E HN 0.608 nan 8.360 nan 0.000 0.468 62 S N 3.205 118.666 115.700 -0.397 0.000 2.671 62 S HA 0.330 4.801 4.470 0.000 0.000 0.277 62 S C -0.919 173.590 174.600 -0.152 0.000 1.165 62 S CA -0.935 57.152 58.200 -0.188 0.000 0.822 62 S CB 1.350 64.492 63.200 -0.097 0.000 1.150 62 S HN 0.603 nan 8.310 nan 0.000 0.479 63 R N 1.444 121.887 120.500 -0.096 0.000 2.570 63 R HA 0.149 4.489 4.340 0.000 0.000 0.277 63 R C -2.689 173.563 176.300 -0.080 0.000 1.039 63 R CA -0.964 55.089 56.100 -0.079 0.000 1.065 63 R CB -0.236 30.028 30.300 -0.060 0.000 0.964 63 R HN 0.229 nan 8.270 nan 0.000 0.428 64 P HA -0.021 nan 4.420 nan 0.000 0.265 64 P C 0.284 177.546 177.300 -0.064 0.000 1.222 64 P CA 0.025 63.093 63.100 -0.054 0.000 0.767 64 P CB 0.400 32.076 31.700 -0.040 0.000 0.801 65 I N 0.969 121.496 120.570 -0.071 0.000 2.731 65 I HA 0.031 4.201 4.170 0.000 0.000 0.260 65 I C 1.222 177.302 176.117 -0.062 0.000 1.138 65 I CA 1.131 62.363 61.300 -0.114 0.000 1.461 65 I CB -0.665 37.213 38.000 -0.203 0.000 1.128 65 I HN 0.392 nan 8.210 nan 0.000 0.438 66 S N -0.743 114.943 115.700 -0.023 0.000 2.757 66 S HA 0.290 4.760 4.470 0.000 0.000 0.285 66 S C 0.614 175.219 174.600 0.008 0.000 1.196 66 S CA -0.643 57.555 58.200 -0.003 0.000 0.856 66 S CB 2.206 65.415 63.200 0.014 0.000 1.212 66 S HN 0.001 nan 8.310 nan 0.000 0.516 67 K N 0.332 120.739 120.400 0.012 0.000 2.113 67 K HA -0.015 4.306 4.320 0.000 0.000 0.208 67 K C 1.612 178.223 176.600 0.020 0.000 1.047 67 K CA 1.489 57.783 56.287 0.012 0.000 0.928 67 K CB -0.144 32.362 32.500 0.010 0.000 0.716 67 K HN 0.566 nan 8.250 nan 0.000 0.446 68 R N -0.306 120.213 120.500 0.031 0.000 2.476 68 R HA 0.130 4.470 4.340 0.000 0.000 0.276 68 R C -0.315 176.035 176.300 0.085 0.000 0.941 68 R CA -0.068 56.057 56.100 0.042 0.000 1.088 68 R CB 0.764 31.079 30.300 0.025 0.000 1.216 68 R HN -0.048 nan 8.270 nan 0.000 0.533 69 K N 1.331 121.782 120.400 0.086 0.000 2.264 69 K HA 0.278 4.598 4.320 0.000 0.000 0.277 69 K C 0.048 176.715 176.600 0.112 0.000 1.067 69 K CA -0.236 56.130 56.287 0.131 0.000 0.900 69 K CB 1.298 33.862 32.500 0.106 0.000 1.124 69 K HN -0.253 nan 8.250 nan 0.000 0.469 70 R N 2.250 122.866 120.500 0.194 0.000 2.668 70 R HA 0.301 4.641 4.340 0.000 0.000 0.435 70 R C -1.238 174.936 176.300 -0.210 0.000 1.059 70 R CA -0.217 55.888 56.100 0.007 0.000 1.073 70 R CB 0.263 30.535 30.300 -0.047 0.000 1.401 70 R HN 0.420 nan 8.270 nan 0.000 0.590 71 F N -0.928 119.065 119.950 0.071 0.000 2.631 71 F HA 0.579 5.106 4.527 0.000 0.000 0.308 71 F C 0.103 175.945 175.800 0.070 0.000 1.097 71 F CA -0.954 57.078 58.000 0.054 0.000 0.952 71 F CB 1.956 40.985 39.000 0.048 0.000 1.307 71 F HN -0.304 nan 8.300 nan 0.000 0.450 72 R N 0.557 121.195 120.500 0.230 0.000 2.795 72 R HA 0.705 5.045 4.340 0.000 0.000 0.275 72 R C -1.642 174.722 176.300 0.107 0.000 0.981 72 R CA -1.233 54.977 56.100 0.183 0.000 0.917 72 R CB 2.467 32.868 30.300 0.169 0.000 1.202 72 R HN 0.346 nan 8.270 nan 0.000 0.469 73 V N 3.876 123.824 119.914 0.058 0.000 2.521 73 V HA -0.039 4.081 4.120 0.000 0.000 0.286 73 V C 1.247 177.328 176.094 -0.022 0.000 1.034 73 V CA 0.120 62.374 62.300 -0.075 0.000 1.045 73 V CB 0.740 32.424 31.823 -0.232 0.000 0.974 73 V HN 0.645 nan 8.190 nan 0.000 0.480 74 L N 5.193 126.379 121.223 -0.062 0.000 2.115 74 L HA 0.286 4.626 4.340 0.000 0.000 0.200 74 L C 1.023 177.908 176.870 0.025 0.000 1.094 74 L CA 1.617 56.455 54.840 -0.003 0.000 0.769 74 L CB 0.059 42.111 42.059 -0.012 0.000 0.931 74 L HN 0.944 nan 8.230 nan 0.000 0.455 75 R N -1.610 118.868 120.500 -0.036 0.000 2.690 75 R HA 0.376 4.716 4.340 0.000 0.000 0.269 75 R C -1.086 175.205 176.300 -0.015 0.000 1.037 75 R CA -0.880 55.249 56.100 0.048 0.000 0.877 75 R CB 0.969 31.301 30.300 0.054 0.000 1.255 75 R HN -0.076 nan 8.270 nan 0.000 0.467 76 L N 1.006 122.304 121.223 0.125 0.000 2.473 76 L HA 0.208 4.549 4.340 0.000 0.000 0.265 76 L C 0.025 176.911 176.870 0.027 0.000 1.243 76 L CA 0.546 55.440 54.840 0.090 0.000 0.822 76 L CB 1.342 43.511 42.059 0.183 0.000 1.101 76 L HN 0.699 nan 8.230 nan 0.000 0.507 77 V N 0.039 119.960 119.914 0.012 0.000 3.264 77 V HA 0.262 4.382 4.120 0.000 0.000 0.262 77 V C -0.932 175.167 176.094 0.008 0.000 1.616 77 V CA 0.474 62.775 62.300 0.001 0.000 1.033 77 V CB -0.012 31.799 31.823 -0.020 0.000 0.865 77 V HN 0.928 nan 8.190 nan 0.000 0.420 78 E N -1.225 118.985 120.200 0.016 0.000 3.337 78 E HA 0.242 4.592 4.350 0.000 0.000 0.344 78 E C -0.232 176.383 176.600 0.025 0.000 1.073 78 E CA 0.232 56.643 56.400 0.018 0.000 0.873 78 E CB 0.786 30.491 29.700 0.009 0.000 1.231 78 E HN -0.156 nan 8.360 nan 0.000 0.474 79 S N 2.325 118.043 115.700 0.030 0.000 2.404 79 S HA 0.103 4.574 4.470 0.000 0.000 0.191 79 S C 1.152 175.767 174.600 0.025 0.000 1.254 79 S CA 0.941 59.161 58.200 0.033 0.000 1.821 79 S CB -0.669 62.549 63.200 0.030 0.000 0.822 79 S HN 0.793 nan 8.310 nan 0.000 0.370 80 G N 1.521 110.333 108.800 0.020 0.000 2.230 80 G HA2 0.152 4.113 3.960 0.000 0.000 0.282 80 G HA3 0.152 4.113 3.960 0.000 0.000 0.282 80 G C 0.024 174.932 174.900 0.014 0.000 0.999 80 G CA 0.167 45.277 45.100 0.017 0.000 1.326 80 G HN 0.508 nan 8.290 nan 0.000 0.397 81 R N 2.969 123.478 120.500 0.015 0.000 2.583 81 R HA 0.059 4.400 4.340 0.000 0.000 0.282 81 R C 0.874 177.184 176.300 0.017 0.000 1.288 81 R CA -0.657 55.451 56.100 0.013 0.000 1.415 81 R CB 0.408 30.713 30.300 0.009 0.000 1.331 81 R HN 0.439 nan 8.270 nan 0.000 0.719 82 M N 0.719 120.330 119.600 0.019 0.000 2.296 82 M HA -0.139 4.341 4.480 0.000 0.000 0.265 82 M C 1.722 178.036 176.300 0.024 0.000 1.064 82 M CA 1.462 56.776 55.300 0.023 0.000 1.109 82 M CB -0.828 31.785 32.600 0.021 0.000 1.396 82 M HN 0.297 nan 8.290 nan 0.000 0.430 83 D N 0.452 120.862 120.400 0.018 0.000 2.271 83 D HA -0.210 4.431 4.640 0.000 0.000 0.207 83 D C 1.813 178.127 176.300 0.022 0.000 0.983 83 D CA 1.210 55.220 54.000 0.016 0.000 0.878 83 D CB -0.519 40.287 40.800 0.011 0.000 0.920 83 D HN 0.396 nan 8.370 nan 0.000 0.479 84 L N 0.151 121.390 121.223 0.026 0.000 2.127 84 L HA -0.034 4.306 4.340 0.000 0.000 0.203 84 L C 2.884 179.792 176.870 0.063 0.000 1.080 84 L CA 0.234 55.095 54.840 0.034 0.000 0.768 84 L CB -0.373 41.698 42.059 0.021 0.000 0.924 84 L HN -0.105 nan 8.230 nan 0.000 0.444 85 V N -0.128 119.826 119.914 0.067 0.000 2.515 85 V HA -0.205 3.915 4.120 0.000 0.000 0.250 85 V C 2.587 178.734 176.094 0.088 0.000 1.058 85 V CA 1.396 63.762 62.300 0.110 0.000 1.064 85 V CB -0.325 31.551 31.823 0.088 0.000 0.675 85 V HN 0.399 nan 8.190 nan 0.000 0.461 86 E N 0.256 120.484 120.200 0.047 0.000 2.055 86 E HA -0.268 4.082 4.350 0.000 0.000 0.209 86 E C 2.335 178.944 176.600 0.016 0.000 1.036 86 E CA 1.541 57.953 56.400 0.020 0.000 0.849 86 E CB -0.340 29.367 29.700 0.012 0.000 0.767 86 E HN 0.423 nan 8.360 nan 0.000 0.461 87 K N 0.293 120.713 120.400 0.033 0.000 2.020 87 K HA -0.202 4.118 4.320 0.000 0.000 0.212 87 K C 2.197 178.823 176.600 0.043 0.000 1.050 87 K CA 1.324 57.628 56.287 0.030 0.000 0.929 87 K CB -1.130 31.396 32.500 0.044 0.000 0.714 87 K HN 0.275 nan 8.250 nan 0.000 0.443 88 Y N 1.821 122.103 120.300 -0.029 0.000 2.315 88 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 88 Y C 1.940 177.811 175.900 -0.048 0.000 1.154 88 Y CA 1.181 59.261 58.100 -0.033 0.000 1.229 88 Y CB -0.285 38.167 38.460 -0.013 0.000 0.980 88 Y HN -0.025 nan 8.280 nan 0.000 0.540 89 L N -1.055 120.039 121.223 -0.215 0.000 2.068 89 L HA -0.176 4.165 4.340 0.000 0.000 0.204 89 L C 2.306 179.024 176.870 -0.252 0.000 1.076 89 L CA 0.532 55.196 54.840 -0.294 0.000 0.753 89 L CB -0.630 41.354 42.059 -0.126 0.000 0.910 89 L HN 0.147 nan 8.230 nan 0.000 0.439 90 I N 0.402 120.876 120.570 -0.161 0.000 2.091 90 I HA -0.353 3.817 4.170 0.000 0.000 0.239 90 I C 2.706 178.691 176.117 -0.220 0.000 1.061 90 I CA 1.622 62.834 61.300 -0.146 0.000 1.317 90 I CB -1.318 36.628 38.000 -0.091 0.000 1.031 90 I HN 0.358 nan 8.210 nan 0.000 0.401 91 R N 0.780 121.137 120.500 -0.237 0.000 2.112 91 R HA -0.199 4.141 4.340 0.000 0.000 0.242 91 R C 2.266 178.187 176.300 -0.631 0.000 1.137 91 R CA 1.669 57.565 56.100 -0.340 0.000 0.944 91 R CB -0.180 29.991 30.300 -0.215 0.000 0.857 91 R HN 0.195 nan 8.270 nan 0.000 0.435 92 R N 0.519 120.671 120.500 -0.579 0.000 2.377 92 R HA -0.085 4.256 4.340 0.000 0.000 0.207 92 R C 1.566 177.653 176.300 -0.355 0.000 1.075 92 R CA 1.038 56.806 56.100 -0.553 0.000 1.035 92 R CB 0.007 30.000 30.300 -0.511 0.000 0.857 92 R HN 0.597 nan 8.270 nan 0.000 0.475 93 Q N -0.994 118.615 119.800 -0.319 0.000 2.402 93 Q HA 0.107 4.447 4.340 0.000 0.000 0.231 93 Q C 1.108 177.035 176.000 -0.122 0.000 0.888 93 Q CA -0.070 55.635 55.803 -0.163 0.000 0.938 93 Q CB 0.352 29.014 28.738 -0.128 0.000 1.086 93 Q HN 0.255 nan 8.270 nan 0.000 0.543 94 N N 0.534 119.120 118.700 -0.189 0.000 2.364 94 N HA -0.148 4.592 4.740 0.000 0.000 0.183 94 N C 1.297 176.825 175.510 0.029 0.000 1.022 94 N CA 1.114 54.108 53.050 -0.094 0.000 0.883 94 N CB -0.173 38.245 38.487 -0.115 0.000 0.965 94 N HN 0.409 nan 8.380 nan 0.000 0.438 95 Y N 1.530 121.812 120.300 -0.029 0.000 2.070 95 Y HA -0.218 4.332 4.550 0.000 0.000 0.280 95 Y C 2.763 178.651 175.900 -0.019 0.000 1.148 95 Y CA 0.740 58.827 58.100 -0.022 0.000 1.125 95 Y CB -0.192 38.252 38.460 -0.027 0.000 0.975 95 Y HN 0.105 nan 8.280 nan 0.000 0.492 96 Q N 1.102 120.995 119.800 0.154 0.000 2.325 96 Q HA -0.202 4.138 4.340 0.000 0.000 0.211 96 Q C 0.777 176.808 176.000 0.052 0.000 0.988 96 Q CA 1.616 57.465 55.803 0.076 0.000 0.887 96 Q CB -0.281 28.482 28.738 0.040 0.000 0.915 96 Q HN 0.369 nan 8.270 nan 0.000 0.440 97 S N -0.667 115.066 115.700 0.054 0.000 3.334 97 S HA 0.422 4.892 4.470 0.000 0.000 0.188 97 S C 0.535 175.164 174.600 0.048 0.000 1.404 97 S CA -0.665 57.557 58.200 0.037 0.000 1.040 97 S CB 0.469 63.682 63.200 0.021 0.000 1.352 97 S HN 0.403 nan 8.310 nan 0.000 0.501 98 L N 0.585 121.837 121.223 0.048 0.000 2.824 98 L HA 0.130 4.470 4.340 0.000 0.000 0.284 98 L C 1.284 178.165 176.870 0.019 0.000 1.031 98 L CA 0.321 55.185 54.840 0.040 0.000 1.226 98 L CB -0.363 41.732 42.059 0.060 0.000 2.283 98 L HN 0.610 nan 8.230 nan 0.000 0.569 99 S N 1.152 116.862 115.700 0.015 0.000 2.695 99 S HA 0.211 4.681 4.470 0.000 0.000 0.250 99 S C 0.022 174.624 174.600 0.004 0.000 1.355 99 S CA -0.147 58.055 58.200 0.004 0.000 0.965 99 S CB 0.433 63.635 63.200 0.003 0.000 0.987 99 S HN 0.100 nan 8.310 nan 0.000 0.576 100 K N 0.000 120.401 120.400 0.001 0.000 2.780 100 K HA 0.000 4.320 4.320 0.000 0.000 0.191 100 K CA 0.000 56.288 56.287 0.001 0.000 0.838 100 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543