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 3knn_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 0.000 177.301 177.300 0.003 0.000 1.155 2 P CA 0.000 63.101 63.100 0.001 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 K N 2.077 122.478 120.400 0.002 0.000 2.127 3 K HA 0.170 4.490 4.320 0.000 0.000 0.261 3 K C 0.274 176.892 176.600 0.029 0.000 1.129 3 K CA -0.716 55.572 56.287 0.003 0.000 0.993 3 K CB 0.587 33.082 32.500 -0.008 0.000 1.410 3 K HN 0.256 nan 8.250 nan 0.000 0.380 4 K N 1.737 122.162 120.400 0.042 0.000 2.396 4 K HA -0.175 4.145 4.320 0.000 0.000 0.248 4 K C -0.856 175.801 176.600 0.095 0.000 1.076 4 K CA 0.582 56.910 56.287 0.069 0.000 1.162 4 K CB -0.082 32.482 32.500 0.106 0.000 0.743 4 K HN 0.221 nan 8.250 nan 0.000 0.490 5 V N 6.240 126.170 119.914 0.027 0.000 2.555 5 V HA 0.563 4.683 4.120 0.000 0.000 0.302 5 V C -0.621 175.417 176.094 -0.095 0.000 1.038 5 V CA -0.995 61.297 62.300 -0.012 0.000 0.887 5 V CB 1.510 33.324 31.823 -0.015 0.000 0.991 5 V HN 0.524 nan 8.190 nan 0.000 0.434 6 L N 3.546 124.655 121.223 -0.190 0.000 2.410 6 L HA 0.644 4.984 4.340 0.000 0.000 0.270 6 L C 0.445 177.172 176.870 -0.239 0.000 0.983 6 L CA -0.126 54.556 54.840 -0.264 0.000 0.822 6 L CB 2.380 44.143 42.059 -0.493 0.000 1.285 6 L HN 0.840 nan 8.230 nan 0.000 0.409 7 T N -0.776 113.676 114.554 -0.169 0.000 2.816 7 T HA 0.913 5.263 4.350 0.000 0.000 0.282 7 T C 0.260 174.870 174.700 -0.151 0.000 0.993 7 T CA -0.162 61.856 62.100 -0.136 0.000 0.994 7 T CB 1.730 70.546 68.868 -0.086 0.000 1.025 7 T HN 0.965 nan 8.240 nan 0.000 0.529 8 G N -0.796 107.928 108.800 -0.126 0.000 2.322 8 G HA2 0.483 4.443 3.960 0.000 0.000 0.295 8 G HA3 0.483 4.443 3.960 0.000 0.000 0.295 8 G C -1.837 173.005 174.900 -0.098 0.000 1.369 8 G CA -0.674 44.358 45.100 -0.114 0.000 0.821 8 G HN 0.881 nan 8.290 nan 0.000 0.536 9 V N 0.004 119.863 119.914 -0.091 0.000 2.769 9 V HA 0.698 4.818 4.120 0.000 0.000 0.312 9 V C 0.634 176.672 176.094 -0.094 0.000 1.061 9 V CA -0.838 61.415 62.300 -0.078 0.000 0.931 9 V CB 1.571 33.358 31.823 -0.060 0.000 1.010 9 V HN 1.122 nan 8.190 nan 0.000 0.433 10 V N 2.373 122.249 119.914 -0.064 0.000 2.686 10 V HA 0.552 4.672 4.120 0.000 0.000 0.295 10 V C 0.626 176.690 176.094 -0.050 0.000 1.055 10 V CA 0.081 62.350 62.300 -0.052 0.000 1.050 10 V CB 1.100 32.918 31.823 -0.009 0.000 0.984 10 V HN 1.032 nan 8.190 nan 0.000 0.482 11 V N -0.844 119.036 119.914 -0.057 0.000 3.265 11 V HA 0.618 4.738 4.120 0.000 0.000 0.346 11 V C 0.082 176.216 176.094 0.066 0.000 1.447 11 V CA 0.289 62.584 62.300 -0.008 0.000 1.179 11 V CB -0.142 31.546 31.823 -0.225 0.000 1.103 11 V HN 0.993 nan 8.190 nan 0.000 0.530 12 S N 1.922 117.647 115.700 0.042 0.000 2.286 12 S HA 0.144 4.614 4.470 0.000 0.000 0.228 12 S C -0.319 174.305 174.600 0.039 0.000 0.668 12 S CA 0.094 58.326 58.200 0.052 0.000 0.856 12 S CB 0.424 63.663 63.200 0.066 0.000 1.333 12 S HN 0.949 nan 8.310 nan 0.000 0.406 13 D N 0.797 121.220 120.400 0.039 0.000 2.358 13 D HA 0.124 4.764 4.640 0.000 0.000 0.224 13 D C 0.601 176.920 176.300 0.032 0.000 1.123 13 D CA -0.229 53.794 54.000 0.038 0.000 0.833 13 D CB 0.108 40.933 40.800 0.042 0.000 0.946 13 D HN 0.351 nan 8.370 nan 0.000 0.505 14 K N 0.337 120.757 120.400 0.033 0.000 2.836 14 K HA 0.174 4.494 4.320 0.000 0.000 0.236 14 K C -0.006 176.612 176.600 0.030 0.000 1.015 14 K CA 0.248 56.553 56.287 0.030 0.000 1.194 14 K CB -0.188 32.331 32.500 0.031 0.000 1.002 14 K HN 0.319 nan 8.250 nan 0.000 0.479 15 M N 0.666 120.284 119.600 0.031 0.000 2.393 15 M HA 0.158 4.638 4.480 0.000 0.000 0.299 15 M C -0.827 175.490 176.300 0.029 0.000 1.103 15 M CA -0.626 54.694 55.300 0.034 0.000 0.910 15 M CB 2.635 35.260 32.600 0.042 0.000 1.659 15 M HN 0.011 nan 8.290 nan 0.000 0.445 16 Q N 3.114 122.931 119.800 0.029 0.000 2.337 16 Q HA 0.116 4.456 4.340 0.000 0.000 0.255 16 Q C -0.523 175.491 176.000 0.024 0.000 1.205 16 Q CA 0.420 56.237 55.803 0.023 0.000 0.902 16 Q CB -0.036 28.718 28.738 0.027 0.000 1.433 16 Q HN 0.500 nan 8.270 nan 0.000 0.471 17 K N 0.328 120.725 120.400 -0.006 0.000 3.330 17 K HA -0.115 4.205 4.320 0.000 0.000 0.284 17 K C -0.922 175.650 176.600 -0.048 0.000 1.264 17 K CA 0.447 56.691 56.287 -0.071 0.000 0.832 17 K CB -1.315 31.147 32.500 -0.063 0.000 1.394 17 K HN 0.576 nan 8.250 nan 0.000 0.516 18 T N -0.232 114.329 114.554 0.011 0.000 2.889 18 T HA 0.587 4.937 4.350 0.000 0.000 0.315 18 T C -1.140 173.585 174.700 0.042 0.000 1.291 18 T CA -0.435 61.693 62.100 0.047 0.000 1.028 18 T CB 2.567 71.481 68.868 0.076 0.000 1.235 18 T HN 0.219 nan 8.240 nan 0.000 0.491 19 V N -0.535 119.406 119.914 0.044 0.000 2.655 19 V HA 0.635 4.755 4.120 0.000 0.000 0.301 19 V C -0.150 175.956 176.094 0.020 0.000 1.082 19 V CA -0.951 61.368 62.300 0.030 0.000 0.899 19 V CB 1.223 33.061 31.823 0.025 0.000 1.014 19 V HN 0.868 nan 8.190 nan 0.000 0.429 20 T N 4.123 118.685 114.554 0.013 0.000 2.888 20 T HA 0.486 4.836 4.350 0.000 0.000 0.301 20 T C 0.040 174.711 174.700 -0.049 0.000 1.001 20 T CA 0.043 62.138 62.100 -0.007 0.000 1.147 20 T CB 1.123 69.983 68.868 -0.013 0.000 0.931 20 T HN 0.747 nan 8.240 nan 0.000 0.541 21 V N 4.644 124.532 119.914 -0.042 0.000 2.487 21 V HA 0.422 4.543 4.120 0.000 0.000 0.298 21 V C -0.263 175.786 176.094 -0.074 0.000 1.028 21 V CA -0.970 61.287 62.300 -0.071 0.000 0.860 21 V CB 1.747 33.528 31.823 -0.069 0.000 0.991 21 V HN 0.636 nan 8.190 nan 0.000 0.427 22 L N 6.083 127.213 121.223 -0.155 0.000 2.325 22 L HA 0.741 5.081 4.340 0.000 0.000 0.279 22 L C -0.442 176.388 176.870 -0.066 0.000 1.054 22 L CA 0.109 54.851 54.840 -0.162 0.000 0.804 22 L CB 1.772 43.639 42.059 -0.319 0.000 1.200 22 L HN 0.461 nan 8.230 nan 0.000 0.436 23 V N 4.524 124.439 119.914 0.002 0.000 2.509 23 V HA 0.340 4.460 4.120 0.000 0.000 0.289 23 V C -0.156 175.955 176.094 0.028 0.000 1.026 23 V CA -0.893 61.412 62.300 0.008 0.000 0.872 23 V CB 1.262 33.096 31.823 0.018 0.000 1.017 23 V HN 0.757 nan 8.190 nan 0.000 0.436 24 E N 3.279 123.486 120.200 0.011 0.000 2.404 24 E HA 0.387 4.737 4.350 0.000 0.000 0.261 24 E C 0.119 176.745 176.600 0.042 0.000 1.074 24 E CA -0.255 56.165 56.400 0.032 0.000 0.917 24 E CB 1.199 30.915 29.700 0.027 0.000 0.965 24 E HN 0.521 nan 8.360 nan 0.000 0.433 25 R N 2.320 122.864 120.500 0.074 0.000 3.107 25 R HA 0.029 4.369 4.340 0.000 0.000 0.251 25 R C -0.646 175.764 176.300 0.183 0.000 1.818 25 R CA -0.234 55.923 56.100 0.094 0.000 1.228 25 R CB 0.382 30.725 30.300 0.072 0.000 1.459 25 R HN 0.602 nan 8.270 nan 0.000 0.520 26 Q N 3.038 122.932 119.800 0.156 0.000 2.471 26 Q HA 0.461 4.801 4.340 0.000 0.000 0.223 26 Q C -0.586 175.602 176.000 0.313 0.000 1.045 26 Q CA -0.352 55.559 55.803 0.180 0.000 0.956 26 Q CB 0.860 29.637 28.738 0.065 0.000 1.249 26 Q HN 0.421 nan 8.270 nan 0.000 0.549 27 F N -4.752 115.208 119.950 0.017 0.000 2.767 27 F HA 0.451 4.978 4.527 0.000 0.000 0.317 27 F C -3.270 172.550 175.800 0.033 0.000 1.119 27 F CA -2.282 55.728 58.000 0.018 0.000 0.971 27 F CB 0.440 39.443 39.000 0.005 0.000 1.251 27 F HN 0.324 nan 8.300 nan 0.000 0.450 28 P HA 0.072 nan 4.420 nan 0.000 0.271 28 P C -0.693 176.541 177.300 -0.109 0.000 1.220 28 P CA 0.309 63.352 63.100 -0.094 0.000 0.768 28 P CB 0.261 31.987 31.700 0.043 0.000 0.848 29 H N 7.160 126.090 119.070 -0.233 0.000 3.004 29 H HA 0.007 4.563 4.556 0.000 0.000 0.316 29 H C -1.115 174.266 175.328 0.087 0.000 1.014 29 H CA -1.434 54.555 56.048 -0.098 0.000 1.454 29 H CB 0.463 30.191 29.762 -0.057 0.000 1.472 29 H HN 0.339 nan 8.280 nan 0.000 0.571 30 P HA -0.227 nan 4.420 nan 0.000 0.218 30 P C 1.207 178.731 177.300 0.374 0.000 1.154 30 P CA 1.223 64.475 63.100 0.254 0.000 0.872 30 P CB 0.520 32.283 31.700 0.104 0.000 0.790 31 L N -4.574 117.070 121.223 0.702 0.000 2.993 31 L HA 0.290 4.630 4.340 0.000 0.000 0.264 31 L C 1.136 178.205 176.870 0.332 0.000 1.154 31 L CA 0.443 55.567 54.840 0.473 0.000 0.972 31 L CB 0.170 42.544 42.059 0.523 0.000 1.373 31 L HN -0.281 nan 8.230 nan 0.000 0.564 32 Y N -0.872 119.260 120.300 -0.280 0.000 2.500 32 Y HA 0.541 5.091 4.550 0.000 0.000 0.246 32 Y C 1.921 177.704 175.900 -0.194 0.000 1.146 32 Y CA -0.455 57.390 58.100 -0.424 0.000 1.230 32 Y CB 0.167 38.119 38.460 -0.847 0.000 1.214 32 Y HN 0.102 nan 8.280 nan 0.000 0.526 33 G N 0.891 109.751 108.800 0.099 0.000 3.019 33 G HA2 -0.473 3.487 3.960 0.000 0.000 0.231 33 G HA3 -0.473 3.487 3.960 0.000 0.000 0.231 33 G C 0.886 175.806 174.900 0.034 0.000 1.225 33 G CA 0.725 45.864 45.100 0.065 0.000 0.845 33 G HN 0.352 nan 8.290 nan 0.000 0.527 34 K N 1.618 122.027 120.400 0.015 0.000 2.272 34 K HA 0.154 4.474 4.320 0.000 0.000 0.259 34 K C 0.673 177.244 176.600 -0.048 0.000 1.280 34 K CA 0.143 56.424 56.287 -0.010 0.000 1.275 34 K CB -0.263 32.234 32.500 -0.004 0.000 0.800 34 K HN 0.306 nan 8.250 nan 0.000 0.484 35 V N 7.633 127.508 119.914 -0.065 0.000 2.546 35 V HA -0.139 3.981 4.120 0.000 0.000 0.279 35 V C 0.891 176.889 176.094 -0.160 0.000 0.968 35 V CA 0.646 62.872 62.300 -0.124 0.000 1.157 35 V CB -0.802 30.982 31.823 -0.065 0.000 0.938 35 V HN 0.641 nan 8.190 nan 0.000 0.464 36 I N 4.853 125.234 120.570 -0.315 0.000 2.677 36 I HA 0.467 4.637 4.170 0.000 0.000 0.305 36 I C 0.361 176.369 176.117 -0.182 0.000 0.988 36 I CA -0.652 60.496 61.300 -0.253 0.000 1.260 36 I CB 1.249 39.072 38.000 -0.296 0.000 1.410 36 I HN 0.537 nan 8.210 nan 0.000 0.523 37 K N 4.725 125.103 120.400 -0.035 0.000 2.185 37 K HA 0.655 4.975 4.320 0.000 0.000 0.240 37 K C -1.092 175.578 176.600 0.117 0.000 0.983 37 K CA -0.832 55.486 56.287 0.052 0.000 0.873 37 K CB 1.325 33.848 32.500 0.038 0.000 1.118 37 K HN 0.649 nan 8.250 nan 0.000 0.441 38 R N 0.784 121.369 120.500 0.141 0.000 3.971 38 R HA 0.085 4.425 4.340 0.000 0.000 0.243 38 R C -1.572 174.789 176.300 0.101 0.000 1.054 38 R CA -0.207 55.975 56.100 0.137 0.000 1.243 38 R CB 0.802 31.227 30.300 0.210 0.000 1.244 38 R HN 0.857 nan 8.270 nan 0.000 0.547 39 S N 2.686 118.428 115.700 0.072 0.000 2.766 39 S HA 0.765 5.235 4.470 0.000 0.000 0.307 39 S C -0.662 173.950 174.600 0.019 0.000 1.121 39 S CA -0.741 57.489 58.200 0.049 0.000 0.980 39 S CB 2.273 65.496 63.200 0.037 0.000 1.159 39 S HN 0.616 nan 8.310 nan 0.000 0.546 40 K N -0.447 119.955 120.400 0.003 0.000 2.555 40 K HA 0.434 4.754 4.320 0.000 0.000 0.279 40 K C -1.961 174.547 176.600 -0.152 0.000 0.986 40 K CA -0.707 55.513 56.287 -0.112 0.000 0.880 40 K CB 1.674 34.044 32.500 -0.218 0.000 1.474 40 K HN 0.709 nan 8.250 nan 0.000 0.433 41 K N 2.513 122.732 120.400 -0.302 0.000 2.394 41 K HA 0.325 4.645 4.320 0.000 0.000 0.260 41 K C -1.455 174.933 176.600 -0.353 0.000 0.967 41 K CA -0.658 55.497 56.287 -0.219 0.000 0.855 41 K CB 1.092 33.509 32.500 -0.137 0.000 1.101 41 K HN 0.334 nan 8.250 nan 0.000 0.433 42 Y N 1.313 121.546 120.300 -0.111 0.000 2.534 42 Y HA 0.458 5.008 4.550 0.000 0.000 0.329 42 Y C 0.143 176.027 175.900 -0.028 0.000 1.154 42 Y CA -1.154 56.899 58.100 -0.077 0.000 1.192 42 Y CB 1.164 39.480 38.460 -0.240 0.000 1.275 42 Y HN 0.225 nan 8.280 nan 0.000 0.491 43 L N 2.359 123.703 121.223 0.200 0.000 2.318 43 L HA 0.651 4.991 4.340 0.000 0.000 0.277 43 L C -0.149 176.828 176.870 0.178 0.000 1.008 43 L CA -0.841 54.083 54.840 0.141 0.000 0.846 43 L CB 0.884 43.008 42.059 0.110 0.000 1.220 43 L HN 0.760 nan 8.230 nan 0.000 0.423 44 A N 1.726 124.625 122.820 0.130 0.000 2.304 44 A HA 0.358 4.678 4.320 0.000 0.000 0.271 44 A C -0.687 176.989 177.584 0.152 0.000 1.091 44 A CA -0.259 51.861 52.037 0.139 0.000 0.812 44 A CB 0.322 19.347 19.000 0.041 0.000 1.056 44 A HN 0.754 nan 8.150 nan 0.000 0.489 45 H N 0.436 119.550 119.070 0.074 0.000 2.594 45 H HA 0.448 5.004 4.556 0.000 0.000 0.304 45 H C -1.240 174.139 175.328 0.086 0.000 1.068 45 H CA -0.298 55.792 56.048 0.069 0.000 1.308 45 H CB 0.884 30.681 29.762 0.058 0.000 1.409 45 H HN 0.485 nan 8.280 nan 0.000 0.460 46 D N 7.273 127.479 120.400 -0.324 0.000 2.483 46 D HA 0.158 4.798 4.640 0.000 0.000 0.281 46 D C -1.783 174.299 176.300 -0.363 0.000 1.174 46 D CA -2.459 51.435 54.000 -0.176 0.000 0.938 46 D CB 1.013 41.833 40.800 0.034 0.000 1.002 46 D HN 0.452 nan 8.370 nan 0.000 0.501 47 P HA -0.146 nan 4.420 nan 0.000 0.223 47 P C -0.155 177.083 177.300 -0.103 0.000 1.144 47 P CA 0.963 63.861 63.100 -0.336 0.000 0.783 47 P CB 0.224 31.902 31.700 -0.037 0.000 0.771 48 E N -0.253 119.893 120.200 -0.090 0.000 3.646 48 E HA 0.164 4.514 4.350 0.000 0.000 0.211 48 E C -0.473 176.081 176.600 -0.077 0.000 1.034 48 E CA -0.715 55.647 56.400 -0.063 0.000 1.341 48 E CB -0.153 29.513 29.700 -0.057 0.000 1.202 48 E HN -0.023 nan 8.360 nan 0.000 0.447 49 E N 2.659 122.822 120.200 -0.063 0.000 0.901 49 E HA -0.238 4.112 4.350 0.000 0.000 0.198 49 E C 0.502 177.058 176.600 -0.073 0.000 0.657 49 E CA 1.052 57.426 56.400 -0.043 0.000 0.510 49 E CB -0.403 29.281 29.700 -0.027 0.000 1.022 49 E HN 0.671 nan 8.360 nan 0.000 0.245 50 K N -0.012 120.306 120.400 -0.137 0.000 2.464 50 K HA 0.035 4.355 4.320 0.000 0.000 0.206 50 K C 0.182 176.603 176.600 -0.299 0.000 1.186 50 K CA -0.170 55.965 56.287 -0.253 0.000 0.990 50 K CB 0.370 32.639 32.500 -0.384 0.000 1.003 50 K HN 0.057 nan 8.250 nan 0.000 0.562 51 Y N 4.650 124.934 120.300 -0.026 0.000 2.556 51 Y HA 0.155 4.705 4.550 0.000 0.000 0.352 51 Y C 0.321 176.211 175.900 -0.017 0.000 1.006 51 Y CA -0.863 57.224 58.100 -0.021 0.000 1.277 51 Y CB 0.712 39.158 38.460 -0.023 0.000 1.136 51 Y HN 0.061 nan 8.280 nan 0.000 0.523 52 K N 1.529 121.989 120.400 0.101 0.000 2.155 52 K HA 0.399 4.719 4.320 0.000 0.000 0.237 52 K C -0.599 176.040 176.600 0.065 0.000 1.040 52 K CA -1.040 55.283 56.287 0.061 0.000 0.912 52 K CB 0.671 33.189 32.500 0.029 0.000 1.137 52 K HN 0.403 nan 8.250 nan 0.000 0.498 53 L N 0.805 122.055 121.223 0.045 0.000 2.500 53 L HA 0.209 4.549 4.340 0.000 0.000 0.272 53 L C 0.776 177.667 176.870 0.035 0.000 1.149 53 L CA 1.842 56.705 54.840 0.039 0.000 0.897 53 L CB -0.139 41.942 42.059 0.037 0.000 1.178 53 L HN 1.033 nan 8.230 nan 0.000 0.473 54 G N 2.538 111.356 108.800 0.029 0.000 2.229 54 G HA2 -0.188 3.772 3.960 0.000 0.000 0.189 54 G HA3 -0.188 3.772 3.960 0.000 0.000 0.189 54 G C 0.040 174.954 174.900 0.023 0.000 1.000 54 G CA -0.093 45.022 45.100 0.024 0.000 0.663 54 G HN 0.589 nan 8.290 nan 0.000 0.493 55 D N 0.321 120.743 120.400 0.037 0.000 2.372 55 D HA 0.414 5.054 4.640 0.000 0.000 0.243 55 D C 0.460 176.761 176.300 0.002 0.000 1.121 55 D CA 0.179 54.206 54.000 0.046 0.000 0.898 55 D CB 1.983 42.852 40.800 0.116 0.000 1.202 55 D HN 0.081 nan 8.370 nan 0.000 0.428 56 V N 3.161 123.073 119.914 -0.003 0.000 2.192 56 V HA 0.094 4.215 4.120 0.000 0.000 0.264 56 V C 0.597 176.659 176.094 -0.054 0.000 1.155 56 V CA -0.543 61.737 62.300 -0.032 0.000 1.005 56 V CB 0.519 32.331 31.823 -0.020 0.000 1.201 56 V HN 0.340 nan 8.190 nan 0.000 0.468 57 V N 1.140 120.990 119.914 -0.106 0.000 3.441 57 V HA 0.612 4.732 4.120 0.000 0.000 0.300 57 V C 0.018 176.016 176.094 -0.161 0.000 1.062 57 V CA -0.630 61.565 62.300 -0.176 0.000 1.064 57 V CB 1.335 32.947 31.823 -0.351 0.000 1.197 57 V HN 0.655 nan 8.190 nan 0.000 0.451 58 E N 0.751 120.848 120.200 -0.172 0.000 2.238 58 E HA 0.597 4.947 4.350 0.000 0.000 0.267 58 E C -1.369 175.137 176.600 -0.156 0.000 0.887 58 E CA -0.801 55.513 56.400 -0.143 0.000 0.769 58 E CB 2.245 31.891 29.700 -0.090 0.000 1.187 58 E HN 0.498 nan 8.360 nan 0.000 0.416 59 I N 2.566 123.036 120.570 -0.166 0.000 2.693 59 I HA 0.491 4.661 4.170 0.000 0.000 0.303 59 I C 0.014 176.136 176.117 0.007 0.000 1.025 59 I CA -0.894 60.338 61.300 -0.114 0.000 1.086 59 I CB 1.613 39.455 38.000 -0.264 0.000 1.268 59 I HN 0.579 nan 8.210 nan 0.000 0.440 60 I N 2.566 123.245 120.570 0.182 0.000 2.545 60 I HA 0.298 4.468 4.170 0.000 0.000 0.292 60 I C 0.180 176.480 176.117 0.305 0.000 1.040 60 I CA -0.592 60.835 61.300 0.212 0.000 1.068 60 I CB 1.997 40.046 38.000 0.081 0.000 1.251 60 I HN 0.712 nan 8.210 nan 0.000 0.424 61 E N 5.472 125.784 120.200 0.186 0.000 2.311 61 E HA 0.074 4.424 4.350 0.000 0.000 0.247 61 E C -1.048 175.372 176.600 -0.299 0.000 1.215 61 E CA 0.187 56.383 56.400 -0.339 0.000 0.957 61 E CB 0.405 30.041 29.700 -0.107 0.000 1.020 61 E HN 0.559 nan 8.360 nan 0.000 0.461 62 S N 3.955 119.410 115.700 -0.409 0.000 2.621 62 S HA 0.315 4.785 4.470 0.000 0.000 0.302 62 S C -0.303 174.163 174.600 -0.224 0.000 1.093 62 S CA -0.963 57.108 58.200 -0.215 0.000 1.017 62 S CB 1.509 64.643 63.200 -0.111 0.000 1.077 62 S HN 0.577 nan 8.310 nan 0.000 0.517 63 R N 1.626 122.040 120.500 -0.142 0.000 2.638 63 R HA 0.045 4.385 4.340 0.000 0.000 0.268 63 R C -2.687 173.538 176.300 -0.126 0.000 1.006 63 R CA -0.644 55.383 56.100 -0.121 0.000 1.088 63 R CB -0.578 29.670 30.300 -0.086 0.000 0.950 63 R HN 0.253 nan 8.270 nan 0.000 0.419 64 P HA -0.096 nan 4.420 nan 0.000 0.264 64 P C 0.049 177.294 177.300 -0.091 0.000 1.173 64 P CA 0.606 63.651 63.100 -0.092 0.000 0.761 64 P CB 0.308 31.967 31.700 -0.068 0.000 0.794 65 I N -0.214 120.307 120.570 -0.082 0.000 4.403 65 I HA 0.099 4.269 4.170 0.000 0.000 0.331 65 I C 0.448 176.529 176.117 -0.059 0.000 1.327 65 I CA 0.266 61.499 61.300 -0.113 0.000 1.175 65 I CB 0.432 38.326 38.000 -0.178 0.000 1.165 65 I HN 0.484 nan 8.210 nan 0.000 0.413 66 S N -0.122 115.562 115.700 -0.027 0.000 2.701 66 S HA 0.183 4.653 4.470 0.000 0.000 0.267 66 S C -0.873 173.731 174.600 0.005 0.000 1.034 66 S CA -1.034 57.163 58.200 -0.005 0.000 0.867 66 S CB 1.548 64.756 63.200 0.014 0.000 1.123 66 S HN 0.095 nan 8.310 nan 0.000 0.470 67 K N 0.065 120.471 120.400 0.010 0.000 2.234 67 K HA 0.330 4.650 4.320 0.000 0.000 0.251 67 K C 0.829 177.446 176.600 0.028 0.000 1.011 67 K CA 0.377 56.672 56.287 0.014 0.000 0.889 67 K CB 0.103 32.609 32.500 0.012 0.000 1.011 67 K HN 0.861 nan 8.250 nan 0.000 0.505 68 R N -0.000 120.518 120.500 0.032 0.000 4.024 68 R HA -0.212 4.128 4.340 0.000 0.000 0.391 68 R C -0.965 175.381 176.300 0.076 0.000 1.157 68 R CA 2.187 58.314 56.100 0.045 0.000 1.215 68 R CB -1.359 28.963 30.300 0.036 0.000 1.738 68 R HN 0.637 nan 8.270 nan 0.000 0.566 69 K N -0.195 120.250 120.400 0.076 0.000 2.656 69 K HA 0.392 4.712 4.320 0.000 0.000 0.241 69 K C -0.938 175.705 176.600 0.072 0.000 0.967 69 K CA -0.698 55.653 56.287 0.107 0.000 0.946 69 K CB 0.784 33.339 32.500 0.092 0.000 1.164 69 K HN -0.014 nan 8.250 nan 0.000 0.459 70 R N 2.996 123.560 120.500 0.107 0.000 2.734 70 R HA 0.363 4.703 4.340 0.000 0.000 0.395 70 R C -1.596 174.472 176.300 -0.386 0.000 1.096 70 R CA -0.155 55.873 56.100 -0.120 0.000 1.071 70 R CB 0.260 30.440 30.300 -0.199 0.000 1.348 70 R HN 0.362 nan 8.270 nan 0.000 0.600 71 F N -1.253 118.721 119.950 0.040 0.000 2.703 71 F HA 0.509 5.036 4.527 0.000 0.000 0.308 71 F C -0.309 175.513 175.800 0.036 0.000 1.126 71 F CA -0.827 57.184 58.000 0.019 0.000 0.959 71 F CB 1.705 40.707 39.000 0.003 0.000 1.297 71 F HN -0.221 nan 8.300 nan 0.000 0.441 72 R N 0.791 121.432 120.500 0.234 0.000 2.744 72 R HA 0.702 5.042 4.340 0.000 0.000 0.279 72 R C -1.681 174.659 176.300 0.067 0.000 0.977 72 R CA -1.252 54.942 56.100 0.157 0.000 0.906 72 R CB 2.380 32.766 30.300 0.143 0.000 1.197 72 R HN 0.330 nan 8.270 nan 0.000 0.463 73 V N 4.446 124.349 119.914 -0.019 0.000 2.409 73 V HA -0.078 4.042 4.120 0.000 0.000 0.270 73 V C 1.720 177.752 176.094 -0.104 0.000 1.019 73 V CA 0.204 62.385 62.300 -0.199 0.000 1.066 73 V CB 0.311 31.787 31.823 -0.579 0.000 1.021 73 V HN 0.681 nan 8.190 nan 0.000 0.476 74 L N 6.075 127.253 121.223 -0.075 0.000 1.976 74 L HA 0.050 4.390 4.340 0.000 0.000 0.209 74 L C 1.126 178.003 176.870 0.011 0.000 1.071 74 L CA 1.978 56.810 54.840 -0.013 0.000 0.746 74 L CB -0.130 41.921 42.059 -0.014 0.000 0.890 74 L HN 0.916 nan 8.230 nan 0.000 0.432 75 R N -1.455 119.028 120.500 -0.029 0.000 2.687 75 R HA 0.331 4.671 4.340 0.000 0.000 0.265 75 R C -1.208 175.102 176.300 0.017 0.000 1.048 75 R CA -0.947 55.185 56.100 0.053 0.000 0.884 75 R CB 0.750 31.083 30.300 0.056 0.000 1.258 75 R HN -0.050 nan 8.270 nan 0.000 0.469 76 L N 1.446 122.767 121.223 0.163 0.000 2.473 76 L HA 0.285 4.625 4.340 0.000 0.000 0.268 76 L C -0.119 176.787 176.870 0.060 0.000 1.215 76 L CA 0.367 55.297 54.840 0.150 0.000 0.823 76 L CB 1.431 43.658 42.059 0.280 0.000 1.099 76 L HN 0.646 nan 8.230 nan 0.000 0.483 77 V N 2.046 121.981 119.914 0.034 0.000 3.399 77 V HA 0.337 4.457 4.120 0.000 0.000 0.357 77 V C -0.920 175.183 176.094 0.015 0.000 1.480 77 V CA 0.243 62.552 62.300 0.015 0.000 1.263 77 V CB -1.134 30.685 31.823 -0.007 0.000 1.103 77 V HN 0.945 nan 8.190 nan 0.000 0.533 78 E N -1.457 118.760 120.200 0.028 0.000 5.411 78 E HA 0.008 4.358 4.350 0.000 0.000 0.482 78 E C -0.872 175.746 176.600 0.029 0.000 1.119 78 E CA 0.266 56.679 56.400 0.023 0.000 2.417 78 E CB -0.688 29.019 29.700 0.012 0.000 0.880 78 E HN 0.106 nan 8.360 nan 0.000 0.398 79 S N 1.680 117.397 115.700 0.029 0.000 2.495 79 S HA 0.709 5.179 4.470 0.000 0.000 0.273 79 S C 0.995 175.608 174.600 0.021 0.000 1.156 79 S CA 0.436 58.654 58.200 0.030 0.000 1.032 79 S CB 0.426 63.642 63.200 0.026 0.000 1.160 79 S HN 1.822 nan 8.310 nan 0.000 0.489 80 G N 1.749 110.560 108.800 0.019 0.000 2.142 80 G HA2 -0.198 3.762 3.960 0.000 0.000 0.255 80 G HA3 -0.198 3.762 3.960 0.000 0.000 0.255 80 G C 0.162 175.071 174.900 0.014 0.000 0.803 80 G CA 0.466 45.575 45.100 0.015 0.000 1.195 80 G HN 0.478 nan 8.290 nan 0.000 0.366 81 R N 1.563 122.073 120.500 0.016 0.000 2.698 81 R HA 0.195 4.535 4.340 0.000 0.000 0.422 81 R C 1.961 178.271 176.300 0.018 0.000 1.073 81 R CA -0.610 55.498 56.100 0.014 0.000 1.054 81 R CB -0.072 30.234 30.300 0.010 0.000 1.373 81 R HN 0.522 nan 8.270 nan 0.000 0.593 82 M N 0.608 120.219 119.600 0.019 0.000 2.267 82 M HA -0.192 4.288 4.480 0.000 0.000 0.263 82 M C 1.514 177.829 176.300 0.026 0.000 1.063 82 M CA 1.589 56.904 55.300 0.024 0.000 1.090 82 M CB -0.581 32.031 32.600 0.020 0.000 1.392 82 M HN 0.238 nan 8.290 nan 0.000 0.422 83 D N 1.248 121.660 120.400 0.020 0.000 2.182 83 D HA -0.235 4.405 4.640 0.000 0.000 0.193 83 D C 2.003 178.319 176.300 0.027 0.000 0.999 83 D CA 1.478 55.489 54.000 0.019 0.000 0.850 83 D CB -0.996 39.813 40.800 0.014 0.000 0.994 83 D HN 0.361 nan 8.370 nan 0.000 0.450 84 L N 0.584 121.823 121.223 0.026 0.000 2.064 84 L HA -0.229 4.111 4.340 0.000 0.000 0.216 84 L C 3.066 179.972 176.870 0.060 0.000 1.077 84 L CA 1.281 56.140 54.840 0.033 0.000 0.766 84 L CB -0.833 41.237 42.059 0.018 0.000 0.890 84 L HN 0.021 nan 8.230 nan 0.000 0.435 85 V N -0.285 119.666 119.914 0.063 0.000 2.278 85 V HA -0.305 3.815 4.120 0.000 0.000 0.251 85 V C 2.641 178.806 176.094 0.117 0.000 1.062 85 V CA 1.943 64.309 62.300 0.111 0.000 1.038 85 V CB -0.535 31.339 31.823 0.085 0.000 0.646 85 V HN 0.462 nan 8.190 nan 0.000 0.447 86 E N 0.081 120.315 120.200 0.057 0.000 2.049 86 E HA -0.221 4.129 4.350 0.000 0.000 0.198 86 E C 2.236 178.848 176.600 0.020 0.000 1.007 86 E CA 1.115 57.529 56.400 0.023 0.000 0.809 86 E CB -0.480 29.226 29.700 0.010 0.000 0.749 86 E HN 0.472 nan 8.360 nan 0.000 0.450 87 K N 0.112 120.537 120.400 0.043 0.000 2.228 87 K HA -0.199 4.121 4.320 0.000 0.000 0.205 87 K C 2.073 178.715 176.600 0.071 0.000 1.045 87 K CA 1.074 57.388 56.287 0.045 0.000 0.931 87 K CB -0.414 32.119 32.500 0.054 0.000 0.727 87 K HN 0.294 nan 8.250 nan 0.000 0.458 88 Y N 0.411 120.689 120.300 -0.037 0.000 2.265 88 Y HA 0.085 4.635 4.550 0.000 0.000 0.290 88 Y C 2.057 177.909 175.900 -0.080 0.000 1.137 88 Y CA 0.570 58.639 58.100 -0.052 0.000 1.147 88 Y CB -0.551 37.888 38.460 -0.034 0.000 1.104 88 Y HN -0.176 nan 8.280 nan 0.000 0.514 89 L N 0.405 121.473 121.223 -0.259 0.000 2.189 89 L HA -0.259 4.081 4.340 0.000 0.000 0.214 89 L C 2.053 178.750 176.870 -0.288 0.000 1.097 89 L CA 0.888 55.525 54.840 -0.339 0.000 0.764 89 L CB -0.456 41.536 42.059 -0.113 0.000 0.900 89 L HN 0.389 nan 8.230 nan 0.000 0.436 90 I N -0.652 119.797 120.570 -0.200 0.000 2.333 90 I HA -0.192 3.978 4.170 0.000 0.000 0.246 90 I C 2.525 178.507 176.117 -0.224 0.000 1.106 90 I CA 1.220 62.422 61.300 -0.163 0.000 1.411 90 I CB -1.020 36.927 38.000 -0.088 0.000 1.082 90 I HN 0.224 nan 8.210 nan 0.000 0.420 91 R N 0.427 120.764 120.500 -0.271 0.000 2.152 91 R HA -0.188 4.152 4.340 0.000 0.000 0.232 91 R C 2.284 178.148 176.300 -0.726 0.000 1.117 91 R CA 1.027 56.907 56.100 -0.367 0.000 0.981 91 R CB -0.255 29.874 30.300 -0.286 0.000 0.870 91 R HN 0.202 nan 8.270 nan 0.000 0.451 92 R N 1.223 121.332 120.500 -0.653 0.000 2.132 92 R HA -0.231 4.109 4.340 0.000 0.000 0.233 92 R C 2.052 178.089 176.300 -0.437 0.000 1.125 92 R CA 2.201 57.922 56.100 -0.631 0.000 0.914 92 R CB -0.357 29.658 30.300 -0.475 0.000 0.845 92 R HN 0.249 nan 8.270 nan 0.000 0.431 93 Q N -0.168 119.473 119.800 -0.265 0.000 1.998 93 Q HA -0.243 4.097 4.340 0.000 0.000 0.209 93 Q C 1.940 177.891 176.000 -0.082 0.000 1.002 93 Q CA 2.260 57.982 55.803 -0.135 0.000 0.858 93 Q CB -0.495 28.183 28.738 -0.099 0.000 0.932 93 Q HN 0.442 nan 8.270 nan 0.000 0.416 94 N N -0.443 118.204 118.700 -0.089 0.000 2.251 94 N HA -0.229 4.511 4.740 0.000 0.000 0.196 94 N C 1.386 177.008 175.510 0.187 0.000 0.993 94 N CA 1.552 54.617 53.050 0.024 0.000 0.896 94 N CB -0.305 38.195 38.487 0.021 0.000 0.994 94 N HN 0.330 nan 8.380 nan 0.000 0.452 95 Y N 0.706 120.985 120.300 -0.035 0.000 2.184 95 Y HA -0.063 4.487 4.550 0.000 0.000 0.290 95 Y C 2.382 178.268 175.900 -0.023 0.000 1.129 95 Y CA 0.668 58.751 58.100 -0.028 0.000 1.144 95 Y CB -1.085 37.356 38.460 -0.033 0.000 0.995 95 Y HN 0.269 nan 8.280 nan 0.000 0.513 96 E N 0.424 120.711 120.200 0.145 0.000 2.233 96 E HA -0.219 4.131 4.350 0.000 0.000 0.199 96 E C 1.403 178.033 176.600 0.050 0.000 1.004 96 E CA 1.661 58.102 56.400 0.068 0.000 0.819 96 E CB -0.104 29.614 29.700 0.029 0.000 0.738 96 E HN 0.402 nan 8.360 nan 0.000 0.478 97 S N -0.819 114.915 115.700 0.057 0.000 2.582 97 S HA 0.184 4.654 4.470 0.000 0.000 0.234 97 S C 1.127 175.749 174.600 0.037 0.000 0.961 97 S CA -0.473 57.749 58.200 0.038 0.000 0.953 97 S CB 0.282 63.500 63.200 0.030 0.000 0.800 97 S HN 0.281 nan 8.310 nan 0.000 0.471 98 L N 1.512 122.760 121.223 0.042 0.000 2.906 98 L HA 0.278 4.618 4.340 0.000 0.000 0.255 98 L C 1.188 178.053 176.870 -0.008 0.000 1.166 98 L CA -0.185 54.663 54.840 0.014 0.000 0.977 98 L CB -0.122 41.938 42.059 0.001 0.000 1.313 98 L HN 0.351 nan 8.230 nan 0.000 0.549 99 S N 0.568 116.269 115.700 0.002 0.000 2.463 99 S HA 0.203 4.673 4.470 0.000 0.000 0.241 99 S C 0.249 174.845 174.600 -0.007 0.000 1.299 99 S CA -0.173 58.024 58.200 -0.006 0.000 0.979 99 S CB 0.356 63.558 63.200 0.003 0.000 0.950 99 S HN 0.224 nan 8.310 nan 0.000 0.516 100 K N 0.578 120.974 120.400 -0.006 0.000 2.805 100 K HA 0.619 4.939 4.320 0.000 0.000 0.276 100 K C -0.427 176.170 176.600 -0.004 0.000 1.209 100 K CA -0.048 56.236 56.287 -0.006 0.000 1.065 100 K CB 1.237 33.731 32.500 -0.009 0.000 1.363 100 K HN 0.895 nan 8.250 nan 0.000 0.546 101 R N 0.000 120.499 120.500 -0.001 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535