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 3oi4_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 0.000 177.288 177.300 -0.020 0.000 1.155 2 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 3 K N 2.016 122.399 120.400 -0.028 0.000 2.036 3 K HA 0.011 4.331 4.320 0.000 0.000 0.246 3 K C 0.548 177.130 176.600 -0.030 0.000 1.148 3 K CA -0.095 56.164 56.287 -0.045 0.000 1.200 3 K CB 0.067 32.534 32.500 -0.054 0.000 0.964 3 K HN 0.256 nan 8.250 nan 0.000 0.364 4 K N 1.906 122.296 120.400 -0.018 0.000 2.502 4 K HA -0.147 4.173 4.320 0.000 0.000 0.268 4 K C -0.621 176.009 176.600 0.050 0.000 1.025 4 K CA 0.527 56.827 56.287 0.022 0.000 1.139 4 K CB 0.145 32.677 32.500 0.054 0.000 0.810 4 K HN 0.203 nan 8.250 nan 0.000 0.483 5 V N 5.971 125.907 119.914 0.036 0.000 2.919 5 V HA 0.620 4.740 4.120 0.000 0.000 0.316 5 V C -0.187 175.899 176.094 -0.014 0.000 1.077 5 V CA -0.984 61.334 62.300 0.030 0.000 0.977 5 V CB 1.655 33.480 31.823 0.004 0.000 1.039 5 V HN 0.693 nan 8.190 nan 0.000 0.441 6 L N 1.497 122.679 121.223 -0.069 0.000 2.466 6 L HA 0.566 4.906 4.340 0.000 0.000 0.258 6 L C -0.911 175.864 176.870 -0.158 0.000 0.973 6 L CA -0.406 54.336 54.840 -0.164 0.000 0.826 6 L CB 2.985 44.816 42.059 -0.381 0.000 1.372 6 L HN 0.568 nan 8.230 nan 0.000 0.409 7 T N 0.928 115.402 114.554 -0.134 0.000 2.792 7 T HA 0.782 5.132 4.350 0.000 0.000 0.280 7 T C -0.094 174.543 174.700 -0.106 0.000 0.990 7 T CA -0.540 61.499 62.100 -0.101 0.000 0.960 7 T CB 1.932 70.766 68.868 -0.056 0.000 0.939 7 T HN 0.848 nan 8.240 nan 0.000 0.439 8 G N 0.841 109.581 108.800 -0.101 0.000 2.608 8 G HA2 0.544 4.504 3.960 0.000 0.000 0.291 8 G HA3 0.544 4.504 3.960 0.000 0.000 0.291 8 G C -1.597 173.266 174.900 -0.062 0.000 1.425 8 G CA -0.615 44.434 45.100 -0.085 0.000 0.787 8 G HN 0.656 nan 8.290 nan 0.000 0.484 9 V N 0.793 120.678 119.914 -0.048 0.000 2.406 9 V HA 0.311 4.431 4.120 0.000 0.000 0.272 9 V C 0.702 176.775 176.094 -0.034 0.000 1.043 9 V CA -0.653 61.632 62.300 -0.025 0.000 0.915 9 V CB 1.311 33.129 31.823 -0.007 0.000 0.988 9 V HN 0.558 nan 8.190 nan 0.000 0.466 10 V N 6.584 126.491 119.914 -0.011 0.000 2.475 10 V HA -0.033 4.087 4.120 0.000 0.000 0.292 10 V C 1.118 177.220 176.094 0.013 0.000 1.003 10 V CA 0.702 63.002 62.300 0.001 0.000 1.120 10 V CB 0.873 32.720 31.823 0.039 0.000 0.937 10 V HN 0.843 nan 8.190 nan 0.000 0.476 11 V N 1.999 121.906 119.914 -0.012 0.000 3.661 11 V HA 0.307 4.427 4.120 0.000 0.000 0.271 11 V C 0.735 176.883 176.094 0.090 0.000 1.315 11 V CA 0.450 62.767 62.300 0.028 0.000 1.072 11 V CB 0.503 32.233 31.823 -0.154 0.000 0.830 11 V HN 0.695 nan 8.190 nan 0.000 0.443 12 S N 1.822 117.556 115.700 0.057 0.000 2.677 12 S HA 0.337 4.807 4.470 0.000 0.000 0.283 12 S C -0.008 174.629 174.600 0.062 0.000 1.159 12 S CA -0.167 58.077 58.200 0.074 0.000 1.001 12 S CB 1.560 64.806 63.200 0.077 0.000 1.032 12 S HN 0.621 nan 8.310 nan 0.000 0.487 13 D N 3.201 123.640 120.400 0.065 0.000 2.368 13 D HA 0.096 4.736 4.640 0.000 0.000 0.218 13 D C 0.150 176.485 176.300 0.058 0.000 1.112 13 D CA -0.294 53.745 54.000 0.064 0.000 0.834 13 D CB 0.199 41.036 40.800 0.062 0.000 0.953 13 D HN 0.396 nan 8.370 nan 0.000 0.505 14 K N 0.508 120.941 120.400 0.055 0.000 2.862 14 K HA 0.295 4.615 4.320 0.000 0.000 0.229 14 K C -0.194 176.434 176.600 0.046 0.000 1.107 14 K CA -0.053 56.263 56.287 0.049 0.000 1.222 14 K CB 0.257 32.787 32.500 0.049 0.000 1.067 14 K HN 0.138 nan 8.250 nan 0.000 0.464 15 M N 0.552 120.181 119.600 0.050 0.000 2.446 15 M HA 0.176 4.656 4.480 0.000 0.000 0.294 15 M C -1.092 175.241 176.300 0.054 0.000 1.158 15 M CA -0.605 54.724 55.300 0.047 0.000 0.899 15 M CB 2.413 35.041 32.600 0.047 0.000 1.687 15 M HN 0.018 nan 8.290 nan 0.000 0.455 16 Q N 3.875 123.703 119.800 0.048 0.000 2.276 16 Q HA 0.082 4.422 4.340 0.000 0.000 0.267 16 Q C -0.391 175.654 176.000 0.076 0.000 1.135 16 Q CA 0.551 56.386 55.803 0.054 0.000 0.910 16 Q CB 0.132 28.895 28.738 0.042 0.000 1.271 16 Q HN 0.574 nan 8.270 nan 0.000 0.417 17 K N 0.199 120.657 120.400 0.097 0.000 3.391 17 K HA -0.146 4.174 4.320 0.000 0.000 0.307 17 K C -0.791 175.927 176.600 0.197 0.000 1.304 17 K CA 0.912 57.290 56.287 0.152 0.000 0.904 17 K CB -1.439 31.176 32.500 0.192 0.000 1.293 17 K HN 0.633 nan 8.250 nan 0.000 0.470 18 T N -0.379 114.256 114.554 0.134 0.000 2.923 18 T HA 0.588 4.938 4.350 0.000 0.000 0.311 18 T C -0.649 174.104 174.700 0.089 0.000 1.183 18 T CA -0.492 61.681 62.100 0.123 0.000 1.020 18 T CB 2.638 71.557 68.868 0.085 0.000 1.165 18 T HN 0.189 nan 8.240 nan 0.000 0.482 19 V N -1.049 118.908 119.914 0.073 0.000 2.841 19 V HA 0.781 4.901 4.120 0.000 0.000 0.310 19 V C -0.266 175.843 176.094 0.025 0.000 1.090 19 V CA -0.856 61.473 62.300 0.049 0.000 0.930 19 V CB 1.728 33.580 31.823 0.049 0.000 1.014 19 V HN 0.868 nan 8.190 nan 0.000 0.425 20 T N 3.771 118.334 114.554 0.014 0.000 2.779 20 T HA 0.503 4.853 4.350 0.000 0.000 0.296 20 T C -0.072 174.603 174.700 -0.040 0.000 0.938 20 T CA -0.031 62.060 62.100 -0.015 0.000 1.119 20 T CB 0.911 69.761 68.868 -0.030 0.000 0.891 20 T HN 0.757 nan 8.240 nan 0.000 0.526 21 V N 5.609 125.498 119.914 -0.041 0.000 2.326 21 V HA 0.275 4.395 4.120 0.000 0.000 0.281 21 V C 0.031 176.084 176.094 -0.067 0.000 1.015 21 V CA -1.025 61.235 62.300 -0.066 0.000 0.823 21 V CB 1.067 32.834 31.823 -0.093 0.000 1.009 21 V HN 0.668 nan 8.190 nan 0.000 0.436 22 L N 6.891 128.042 121.223 -0.120 0.000 2.453 22 L HA 0.377 4.717 4.340 0.000 0.000 0.272 22 L C -0.145 176.684 176.870 -0.069 0.000 1.182 22 L CA 0.770 55.533 54.840 -0.129 0.000 0.858 22 L CB 1.054 42.991 42.059 -0.203 0.000 1.120 22 L HN 0.447 nan 8.230 nan 0.000 0.474 23 V N 5.420 125.318 119.914 -0.025 0.000 2.462 23 V HA 0.338 4.458 4.120 0.000 0.000 0.288 23 V C -0.137 175.957 176.094 -0.000 0.000 1.020 23 V CA -0.827 61.449 62.300 -0.041 0.000 0.857 23 V CB 1.173 32.926 31.823 -0.117 0.000 1.013 23 V HN 0.814 nan 8.190 nan 0.000 0.431 24 E N 3.940 124.139 120.200 -0.001 0.000 2.390 24 E HA 0.641 4.991 4.350 0.000 0.000 0.261 24 E C -0.113 176.506 176.600 0.032 0.000 1.076 24 E CA -0.594 55.822 56.400 0.027 0.000 0.905 24 E CB 0.824 30.539 29.700 0.026 0.000 0.984 24 E HN 0.735 nan 8.360 nan 0.000 0.427 25 R N 0.359 120.900 120.500 0.068 0.000 2.560 25 R HA 0.156 4.496 4.340 0.000 0.000 0.267 25 R C -1.275 175.126 176.300 0.168 0.000 1.150 25 R CA -0.759 55.392 56.100 0.086 0.000 0.997 25 R CB 0.524 30.861 30.300 0.061 0.000 1.250 25 R HN 0.460 nan 8.270 nan 0.000 0.433 26 Q N 2.871 122.767 119.800 0.161 0.000 2.169 26 Q HA 0.776 5.116 4.340 0.000 0.000 0.234 26 Q C -0.573 175.636 176.000 0.349 0.000 0.980 26 Q CA -1.014 54.903 55.803 0.190 0.000 0.941 26 Q CB 1.774 30.561 28.738 0.081 0.000 1.199 26 Q HN 0.698 nan 8.270 nan 0.000 0.496 27 F N -4.431 115.532 119.950 0.022 0.000 2.767 27 F HA 0.424 4.951 4.527 -0.000 0.000 0.317 27 F C -3.282 172.540 175.800 0.036 0.000 1.119 27 F CA -2.359 55.653 58.000 0.020 0.000 0.971 27 F CB 0.463 39.466 39.000 0.005 0.000 1.251 27 F HN 0.252 nan 8.300 nan 0.000 0.450 28 P HA 0.033 nan 4.420 nan 0.000 0.267 28 P C -0.683 176.608 177.300 -0.015 0.000 1.205 28 P CA 0.414 63.517 63.100 0.005 0.000 0.765 28 P CB 0.216 31.969 31.700 0.088 0.000 0.828 29 H N 7.227 126.193 119.070 -0.174 0.000 2.975 29 H HA 0.033 4.590 4.556 0.000 0.000 0.303 29 H C -1.207 174.119 175.328 -0.004 0.000 1.023 29 H CA -1.562 54.416 56.048 -0.118 0.000 1.473 29 H CB 0.535 30.247 29.762 -0.083 0.000 1.498 29 H HN 0.300 nan 8.280 nan 0.000 0.549 30 P HA -0.194 nan 4.420 nan 0.000 0.221 30 P C 1.080 178.416 177.300 0.061 0.000 1.141 30 P CA 0.911 64.022 63.100 0.018 0.000 0.794 30 P CB 0.461 32.111 31.700 -0.083 0.000 0.764 31 L N -3.972 117.364 121.223 0.187 0.000 2.953 31 L HA 0.265 4.605 4.340 0.000 0.000 0.258 31 L C 1.251 178.116 176.870 -0.008 0.000 1.100 31 L CA 0.551 55.348 54.840 -0.072 0.000 0.971 31 L CB -0.158 41.648 42.059 -0.421 0.000 1.474 31 L HN -0.204 nan 8.230 nan 0.000 0.540 32 Y N -0.307 120.034 120.300 0.068 0.000 2.681 32 Y HA 0.479 5.029 4.550 -0.000 0.000 0.267 32 Y C 1.759 177.596 175.900 -0.105 0.000 1.166 32 Y CA -0.396 57.574 58.100 -0.217 0.000 1.209 32 Y CB 0.295 38.381 38.460 -0.625 0.000 1.161 32 Y HN 0.266 nan 8.280 nan 0.000 0.534 33 G N 2.017 110.911 108.800 0.156 0.000 2.774 33 G HA2 -0.488 3.472 3.960 0.000 0.000 0.342 33 G HA3 -0.488 3.472 3.960 0.000 0.000 0.342 33 G C 0.415 175.354 174.900 0.065 0.000 1.185 33 G CA 0.593 45.751 45.100 0.097 0.000 0.956 33 G HN 0.474 nan 8.290 nan 0.000 0.561 34 K N 0.393 120.808 120.400 0.025 0.000 4.787 34 K HA -0.049 4.271 4.320 0.000 0.000 0.332 34 K C 0.715 177.296 176.600 -0.031 0.000 0.668 34 K CA 0.326 56.609 56.287 -0.007 0.000 0.811 34 K CB -0.953 31.532 32.500 -0.025 0.000 2.057 34 K HN 0.974 nan 8.250 nan 0.000 0.333 35 V N 5.706 125.592 119.914 -0.046 0.000 2.902 35 V HA -0.132 3.987 4.120 0.000 0.000 0.297 35 V C 0.877 176.881 176.094 -0.150 0.000 1.230 35 V CA 1.174 63.412 62.300 -0.104 0.000 1.344 35 V CB -0.300 31.494 31.823 -0.049 0.000 0.889 35 V HN 0.624 nan 8.190 nan 0.000 0.515 36 I N 0.586 120.976 120.570 -0.300 0.000 2.478 36 I HA 0.579 4.749 4.170 0.000 0.000 0.287 36 I C -0.197 175.825 176.117 -0.158 0.000 1.042 36 I CA -1.033 60.123 61.300 -0.241 0.000 1.067 36 I CB 1.574 39.394 38.000 -0.300 0.000 1.233 36 I HN 0.423 nan 8.210 nan 0.000 0.431 37 K N 4.774 125.152 120.400 -0.035 0.000 2.295 37 K HA 0.439 4.759 4.320 0.000 0.000 0.270 37 K C -0.411 176.237 176.600 0.079 0.000 1.011 37 K CA -0.265 56.043 56.287 0.036 0.000 0.953 37 K CB 1.251 33.772 32.500 0.034 0.000 0.956 37 K HN 0.634 nan 8.250 nan 0.000 0.477 38 R N -0.221 120.358 120.500 0.132 0.000 2.781 38 R HA 0.344 4.684 4.340 0.000 0.000 0.268 38 R C -1.658 174.710 176.300 0.113 0.000 1.047 38 R CA -0.417 55.775 56.100 0.153 0.000 0.925 38 R CB 1.813 32.277 30.300 0.273 0.000 1.246 38 R HN 0.844 nan 8.270 nan 0.000 0.456 39 S N 0.102 115.857 115.700 0.093 0.000 2.595 39 S HA 0.559 5.029 4.470 0.000 0.000 0.270 39 S C -1.803 172.828 174.600 0.052 0.000 1.145 39 S CA -1.003 57.237 58.200 0.067 0.000 0.825 39 S CB 1.732 64.962 63.200 0.050 0.000 1.107 39 S HN 0.623 nan 8.310 nan 0.000 0.461 40 K N 0.381 120.816 120.400 0.058 0.000 2.508 40 K HA 0.520 4.840 4.320 0.000 0.000 0.260 40 K C -1.608 175.005 176.600 0.022 0.000 0.949 40 K CA -0.788 55.506 56.287 0.012 0.000 0.834 40 K CB 1.836 34.337 32.500 0.001 0.000 1.365 40 K HN 0.729 nan 8.250 nan 0.000 0.437 41 K N 2.198 122.537 120.400 -0.102 0.000 2.130 41 K HA 0.325 4.645 4.320 0.000 0.000 0.268 41 K C -1.274 175.213 176.600 -0.188 0.000 0.983 41 K CA -0.680 55.555 56.287 -0.087 0.000 0.893 41 K CB 0.979 33.394 32.500 -0.142 0.000 1.066 41 K HN 0.351 nan 8.250 nan 0.000 0.450 42 Y N 1.115 121.294 120.300 -0.202 0.000 2.446 42 Y HA 0.352 4.902 4.550 0.000 0.000 0.345 42 Y C -0.202 175.618 175.900 -0.133 0.000 0.984 42 Y CA -0.951 57.013 58.100 -0.226 0.000 1.058 42 Y CB 1.443 39.641 38.460 -0.437 0.000 1.220 42 Y HN 0.227 nan 8.280 nan 0.000 0.455 43 L N 3.393 124.651 121.223 0.058 0.000 2.265 43 L HA 0.742 5.082 4.340 0.000 0.000 0.289 43 L C -0.238 176.698 176.870 0.111 0.000 1.033 43 L CA -0.771 54.104 54.840 0.058 0.000 0.814 43 L CB 0.879 42.957 42.059 0.032 0.000 1.203 43 L HN 0.742 nan 8.230 nan 0.000 0.423 44 A N 2.311 125.188 122.820 0.094 0.000 2.337 44 A HA 0.454 4.774 4.320 0.000 0.000 0.329 44 A C -0.763 176.913 177.584 0.153 0.000 1.146 44 A CA -0.583 51.527 52.037 0.121 0.000 0.800 44 A CB 0.823 19.849 19.000 0.043 0.000 1.220 44 A HN 0.691 nan 8.150 nan 0.000 0.472 45 H N 1.109 120.208 119.070 0.048 0.000 2.929 45 H HA 0.308 4.864 4.556 0.000 0.000 0.317 45 H C -1.019 174.332 175.328 0.039 0.000 1.031 45 H CA 0.539 56.612 56.048 0.042 0.000 1.466 45 H CB 0.879 30.665 29.762 0.041 0.000 1.482 45 H HN 0.571 nan 8.280 nan 0.000 0.561 46 D N 7.171 127.680 120.400 0.181 0.000 2.613 46 D HA 0.178 4.818 4.640 0.000 0.000 0.312 46 D C -1.913 174.383 176.300 -0.007 0.000 1.202 46 D CA -1.849 52.192 54.000 0.069 0.000 0.825 46 D CB 0.702 41.608 40.800 0.177 0.000 1.113 46 D HN 0.335 nan 8.370 nan 0.000 0.502 47 P HA -0.168 nan 4.420 nan 0.000 0.216 47 P C 0.673 177.960 177.300 -0.021 0.000 1.150 47 P CA 1.165 64.173 63.100 -0.154 0.000 0.843 47 P CB 0.422 31.940 31.700 -0.303 0.000 0.787 48 E N -0.717 119.470 120.200 -0.021 0.000 2.489 48 E HA -0.033 4.317 4.350 0.000 0.000 0.193 48 E C 0.472 177.078 176.600 0.009 0.000 1.057 48 E CA -0.140 56.257 56.400 -0.005 0.000 0.866 48 E CB -0.225 29.462 29.700 -0.023 0.000 0.916 48 E HN 0.183 nan 8.360 nan 0.000 0.500 49 E N 0.054 120.282 120.200 0.046 0.000 3.426 49 E HA -0.300 4.050 4.350 0.000 0.000 0.291 49 E C 0.932 177.549 176.600 0.028 0.000 0.898 49 E CA 1.402 57.838 56.400 0.061 0.000 0.970 49 E CB -1.202 28.524 29.700 0.043 0.000 1.489 49 E HN 0.555 nan 8.360 nan 0.000 0.461 50 K N -0.361 120.014 120.400 -0.041 0.000 2.585 50 K HA -0.093 4.227 4.320 0.000 0.000 0.194 50 K C 0.355 176.752 176.600 -0.339 0.000 1.037 50 K CA 0.990 57.152 56.287 -0.209 0.000 0.964 50 K CB -0.195 32.114 32.500 -0.319 0.000 0.787 50 K HN 0.110 nan 8.250 nan 0.000 0.488 51 Y N 3.208 123.510 120.300 0.003 0.000 2.417 51 Y HA 0.171 4.721 4.550 0.000 0.000 0.336 51 Y C 0.225 176.132 175.900 0.013 0.000 0.961 51 Y CA -1.209 56.895 58.100 0.007 0.000 1.215 51 Y CB 0.913 39.378 38.460 0.008 0.000 1.120 51 Y HN -0.039 nan 8.280 nan 0.000 0.499 52 K N 2.140 122.608 120.400 0.112 0.000 2.127 52 K HA 0.360 4.680 4.320 0.000 0.000 0.240 52 K C -0.652 176.001 176.600 0.088 0.000 1.024 52 K CA -1.023 55.310 56.287 0.077 0.000 0.918 52 K CB 1.085 33.607 32.500 0.036 0.000 1.108 52 K HN 0.538 nan 8.250 nan 0.000 0.485 53 L N 0.455 121.718 121.223 0.066 0.000 2.369 53 L HA 0.289 4.629 4.340 0.000 0.000 0.279 53 L C 0.888 177.792 176.870 0.057 0.000 1.108 53 L CA 1.723 56.601 54.840 0.063 0.000 0.852 53 L CB -0.218 41.875 42.059 0.058 0.000 1.169 53 L HN 1.035 nan 8.230 nan 0.000 0.452 54 G N 2.640 111.475 108.800 0.058 0.000 2.231 54 G HA2 -0.214 3.746 3.960 0.000 0.000 0.206 54 G HA3 -0.214 3.746 3.960 0.000 0.000 0.206 54 G C -0.005 174.925 174.900 0.051 0.000 0.996 54 G CA -0.045 45.085 45.100 0.050 0.000 0.645 54 G HN 0.631 nan 8.290 nan 0.000 0.498 55 D N 0.935 121.376 120.400 0.069 0.000 2.493 55 D HA 0.379 5.019 4.640 0.000 0.000 0.240 55 D C 0.676 177.013 176.300 0.060 0.000 1.142 55 D CA 0.258 54.310 54.000 0.087 0.000 0.872 55 D CB 1.739 42.639 40.800 0.167 0.000 1.173 55 D HN 0.180 nan 8.370 nan 0.000 0.467 56 V N 2.918 122.861 119.914 0.049 0.000 2.465 56 V HA 0.426 4.546 4.120 0.000 0.000 0.279 56 V C 0.424 176.533 176.094 0.024 0.000 1.045 56 V CA -0.405 61.909 62.300 0.022 0.000 0.938 56 V CB 1.426 33.258 31.823 0.016 0.000 0.986 56 V HN 0.401 nan 8.190 nan 0.000 0.467 57 V N 1.869 121.771 119.914 -0.020 0.000 3.147 57 V HA 0.597 4.717 4.120 0.000 0.000 0.306 57 V C -0.737 175.310 176.094 -0.079 0.000 1.209 57 V CA -1.152 61.120 62.300 -0.047 0.000 1.023 57 V CB 1.997 33.733 31.823 -0.145 0.000 1.059 57 V HN 0.761 nan 8.190 nan 0.000 0.435 58 E N 2.343 122.502 120.200 -0.068 0.000 2.259 58 E HA 0.536 4.886 4.350 0.000 0.000 0.281 58 E C -1.161 175.382 176.600 -0.095 0.000 1.027 58 E CA -0.557 55.802 56.400 -0.069 0.000 0.838 58 E CB 1.606 31.287 29.700 -0.032 0.000 1.066 58 E HN 0.449 nan 8.360 nan 0.000 0.401 59 I N 4.207 124.724 120.570 -0.088 0.000 2.382 59 I HA 0.304 4.474 4.170 0.000 0.000 0.286 59 I C -0.083 176.090 176.117 0.093 0.000 1.002 59 I CA -0.578 60.695 61.300 -0.045 0.000 1.135 59 I CB 1.139 39.042 38.000 -0.161 0.000 1.288 59 I HN 0.557 nan 8.210 nan 0.000 0.448 60 I N 5.327 125.962 120.570 0.108 0.000 2.396 60 I HA 0.180 4.350 4.170 0.000 0.000 0.292 60 I C 0.788 176.913 176.117 0.013 0.000 0.999 60 I CA -0.507 60.839 61.300 0.076 0.000 1.310 60 I CB 1.181 39.182 38.000 0.002 0.000 1.404 60 I HN 0.641 nan 8.210 nan 0.000 0.496 61 E N 5.329 125.411 120.200 -0.196 0.000 2.498 61 E HA 0.044 4.394 4.350 0.000 0.000 0.252 61 E C -1.007 175.352 176.600 -0.401 0.000 1.025 61 E CA 0.240 56.208 56.400 -0.720 0.000 0.938 61 E CB 0.517 29.951 29.700 -0.442 0.000 0.947 61 E HN 0.573 nan 8.360 nan 0.000 0.478 62 S N 3.868 119.317 115.700 -0.417 0.000 2.709 62 S HA 0.399 4.869 4.470 0.000 0.000 0.302 62 S C -0.502 174.004 174.600 -0.157 0.000 1.127 62 S CA -1.041 57.048 58.200 -0.184 0.000 0.905 62 S CB 1.384 64.542 63.200 -0.069 0.000 1.151 62 S HN 0.611 nan 8.310 nan 0.000 0.510 63 R N 1.257 121.709 120.500 -0.081 0.000 2.643 63 R HA 0.138 4.478 4.340 0.000 0.000 0.270 63 R C -2.871 173.403 176.300 -0.044 0.000 1.061 63 R CA -0.892 55.173 56.100 -0.058 0.000 1.107 63 R CB -0.615 29.666 30.300 -0.032 0.000 0.999 63 R HN 0.212 nan 8.270 nan 0.000 0.460 64 P HA -0.035 nan 4.420 nan 0.000 0.258 64 P C 0.050 177.331 177.300 -0.031 0.000 1.187 64 P CA 0.301 63.385 63.100 -0.027 0.000 0.767 64 P CB 0.156 31.843 31.700 -0.023 0.000 0.770 65 I N 1.508 122.054 120.570 -0.040 0.000 2.716 65 I HA -0.019 4.151 4.170 0.000 0.000 0.259 65 I C 1.143 177.198 176.117 -0.104 0.000 1.172 65 I CA 1.131 62.369 61.300 -0.103 0.000 1.478 65 I CB -0.342 37.536 38.000 -0.203 0.000 1.104 65 I HN 0.395 nan 8.210 nan 0.000 0.439 66 S N -1.168 114.495 115.700 -0.061 0.000 2.627 66 S HA 0.318 4.788 4.470 0.000 0.000 0.268 66 S C -0.566 174.022 174.600 -0.021 0.000 1.130 66 S CA -1.213 56.960 58.200 -0.045 0.000 0.819 66 S CB 1.020 64.187 63.200 -0.054 0.000 1.100 66 S HN 0.105 nan 8.310 nan 0.000 0.465 67 K N 0.231 120.621 120.400 -0.016 0.000 2.508 67 K HA 0.044 4.364 4.320 0.000 0.000 0.273 67 K C 0.949 177.548 176.600 -0.002 0.000 0.964 67 K CA 0.926 57.208 56.287 -0.009 0.000 0.948 67 K CB 0.057 32.550 32.500 -0.011 0.000 0.917 67 K HN 0.944 nan 8.250 nan 0.000 0.512 68 R N 0.217 120.718 120.500 0.001 0.000 3.995 68 R HA -0.221 4.119 4.340 0.000 0.000 0.445 68 R C -0.815 175.503 176.300 0.029 0.000 0.997 68 R CA 2.416 58.515 56.100 -0.001 0.000 1.513 68 R CB -1.353 28.940 30.300 -0.012 0.000 2.145 68 R HN 0.664 nan 8.270 nan 0.000 0.533 69 K N -0.054 120.374 120.400 0.047 0.000 2.530 69 K HA 0.377 4.697 4.320 0.000 0.000 0.230 69 K C -0.424 176.245 176.600 0.115 0.000 1.002 69 K CA -0.598 55.739 56.287 0.083 0.000 1.014 69 K CB 0.669 33.184 32.500 0.026 0.000 1.286 69 K HN 0.080 nan 8.250 nan 0.000 0.480 70 R N 2.222 122.872 120.500 0.250 0.000 2.629 70 R HA 0.320 4.660 4.340 0.000 0.000 0.408 70 R C -1.315 175.001 176.300 0.026 0.000 1.057 70 R CA 0.042 56.232 56.100 0.150 0.000 1.119 70 R CB 0.446 30.818 30.300 0.120 0.000 1.403 70 R HN 0.329 nan 8.270 nan 0.000 0.576 71 F N -0.605 119.388 119.950 0.072 0.000 2.574 71 F HA 0.498 5.025 4.527 0.000 0.000 0.313 71 F C 0.224 176.049 175.800 0.042 0.000 1.130 71 F CA -1.030 57.000 58.000 0.050 0.000 0.936 71 F CB 1.827 40.858 39.000 0.050 0.000 1.219 71 F HN -0.332 nan 8.300 nan 0.000 0.445 72 R N 1.199 121.791 120.500 0.154 0.000 2.457 72 R HA 0.602 4.942 4.340 0.000 0.000 0.284 72 R C -1.018 175.298 176.300 0.028 0.000 1.024 72 R CA -0.927 55.235 56.100 0.103 0.000 1.025 72 R CB 1.617 31.954 30.300 0.061 0.000 1.063 72 R HN 0.394 nan 8.270 nan 0.000 0.493 73 V N 5.228 125.098 119.914 -0.074 0.000 2.425 73 V HA -0.102 4.018 4.120 0.000 0.000 0.276 73 V C 1.646 177.648 176.094 -0.152 0.000 1.017 73 V CA 0.351 62.496 62.300 -0.258 0.000 1.062 73 V CB 0.269 31.680 31.823 -0.687 0.000 0.997 73 V HN 0.705 nan 8.190 nan 0.000 0.476 74 L N 5.964 127.129 121.223 -0.097 0.000 1.950 74 L HA 0.102 4.442 4.340 0.000 0.000 0.210 74 L C 1.213 178.101 176.870 0.030 0.000 1.079 74 L CA 1.937 56.764 54.840 -0.022 0.000 0.754 74 L CB 0.007 42.058 42.059 -0.013 0.000 0.889 74 L HN 0.914 nan 8.230 nan 0.000 0.433 75 R N -1.545 118.977 120.500 0.035 0.000 2.766 75 R HA 0.436 4.776 4.340 0.000 0.000 0.270 75 R C -1.187 175.214 176.300 0.168 0.000 1.035 75 R CA -0.919 55.269 56.100 0.147 0.000 0.911 75 R CB 0.956 31.312 30.300 0.094 0.000 1.243 75 R HN -0.000 nan 8.270 nan 0.000 0.460 76 L N 0.717 122.093 121.223 0.256 0.000 2.418 76 L HA 0.321 4.661 4.340 0.000 0.000 0.265 76 L C -0.064 176.867 176.870 0.102 0.000 1.143 76 L CA 0.165 55.144 54.840 0.232 0.000 0.809 76 L CB 1.815 43.989 42.059 0.191 0.000 1.124 76 L HN 0.671 nan 8.230 nan 0.000 0.456 77 V N 1.559 121.519 119.914 0.077 0.000 3.539 77 V HA 0.285 4.405 4.120 0.000 0.000 0.262 77 V C -0.720 175.396 176.094 0.035 0.000 1.381 77 V CA 0.579 62.904 62.300 0.042 0.000 1.060 77 V CB -0.073 31.764 31.823 0.023 0.000 0.842 77 V HN 0.942 nan 8.190 nan 0.000 0.445 78 E N -1.019 119.208 120.200 0.044 0.000 3.538 78 E HA 0.222 4.572 4.350 0.000 0.000 0.363 78 E C -0.852 175.771 176.600 0.039 0.000 1.052 78 E CA -0.185 56.235 56.400 0.034 0.000 0.848 78 E CB 0.467 30.181 29.700 0.023 0.000 1.255 78 E HN -0.042 nan 8.360 nan 0.000 0.483 79 S N 1.428 117.148 115.700 0.032 0.000 2.655 79 S HA 0.628 5.098 4.470 0.000 0.000 0.265 79 S C 1.008 175.623 174.600 0.025 0.000 1.240 79 S CA 0.800 59.019 58.200 0.031 0.000 0.986 79 S CB 0.648 63.858 63.200 0.018 0.000 0.985 79 S HN 1.588 nan 8.310 nan 0.000 0.562 80 G N 1.964 110.779 108.800 0.025 0.000 2.359 80 G HA2 -0.195 3.765 3.960 0.000 0.000 0.298 80 G HA3 -0.195 3.765 3.960 0.000 0.000 0.298 80 G C 0.059 174.972 174.900 0.023 0.000 1.030 80 G CA 0.206 45.319 45.100 0.022 0.000 1.149 80 G HN 0.640 nan 8.290 nan 0.000 0.512 81 R N 0.164 120.681 120.500 0.028 0.000 2.776 81 R HA 0.190 4.530 4.340 0.000 0.000 0.391 81 R C 1.809 178.128 176.300 0.031 0.000 1.116 81 R CA -0.730 55.386 56.100 0.027 0.000 1.056 81 R CB 0.040 30.356 30.300 0.026 0.000 1.369 81 R HN 0.383 nan 8.270 nan 0.000 0.590 82 M N 0.984 120.603 119.600 0.031 0.000 2.435 82 M HA -0.172 4.308 4.480 0.000 0.000 0.262 82 M C 1.546 177.866 176.300 0.034 0.000 1.065 82 M CA 1.452 56.773 55.300 0.036 0.000 1.076 82 M CB -0.732 31.886 32.600 0.030 0.000 1.403 82 M HN 0.277 nan 8.290 nan 0.000 0.454 83 D N 0.471 120.887 120.400 0.027 0.000 2.178 83 D HA -0.183 4.457 4.640 0.000 0.000 0.201 83 D C 1.997 178.315 176.300 0.030 0.000 0.980 83 D CA 1.129 55.143 54.000 0.023 0.000 0.842 83 D CB -0.539 40.272 40.800 0.018 0.000 0.948 83 D HN 0.378 nan 8.370 nan 0.000 0.472 84 L N 0.335 121.580 121.223 0.037 0.000 2.049 84 L HA -0.095 4.245 4.340 0.000 0.000 0.203 84 L C 2.972 179.888 176.870 0.076 0.000 1.074 84 L CA 0.500 55.368 54.840 0.047 0.000 0.749 84 L CB -0.441 41.640 42.059 0.038 0.000 0.907 84 L HN -0.062 nan 8.230 nan 0.000 0.439 85 V N 0.127 120.090 119.914 0.082 0.000 2.278 85 V HA -0.312 3.808 4.120 0.000 0.000 0.251 85 V C 2.586 178.746 176.094 0.110 0.000 1.062 85 V CA 1.777 64.154 62.300 0.129 0.000 1.038 85 V CB -0.482 31.403 31.823 0.104 0.000 0.646 85 V HN 0.459 nan 8.190 nan 0.000 0.447 86 E N -0.296 119.938 120.200 0.057 0.000 2.171 86 E HA -0.226 4.124 4.350 0.000 0.000 0.197 86 E C 2.232 178.839 176.600 0.011 0.000 0.997 86 E CA 1.067 57.480 56.400 0.021 0.000 0.810 86 E CB -0.209 29.498 29.700 0.012 0.000 0.738 86 E HN 0.507 nan 8.360 nan 0.000 0.467 87 K N 0.580 121.004 120.400 0.040 0.000 1.963 87 K HA -0.160 4.160 4.320 0.000 0.000 0.216 87 K C 2.086 178.715 176.600 0.049 0.000 1.045 87 K CA 1.015 57.324 56.287 0.037 0.000 0.954 87 K CB -1.466 31.067 32.500 0.054 0.000 0.732 87 K HN 0.165 nan 8.250 nan 0.000 0.442 88 Y N 1.880 122.172 120.300 -0.014 0.000 1.967 88 Y HA -0.311 4.239 4.550 0.000 0.000 0.260 88 Y C 2.277 178.158 175.900 -0.032 0.000 1.181 88 Y CA 1.802 59.895 58.100 -0.013 0.000 1.097 88 Y CB -0.996 37.468 38.460 0.006 0.000 0.934 88 Y HN 0.085 nan 8.280 nan 0.000 0.492 89 L N -0.570 120.428 121.223 -0.376 0.000 1.990 89 L HA -0.295 4.045 4.340 0.000 0.000 0.213 89 L C 2.521 179.188 176.870 -0.339 0.000 1.072 89 L CA 1.671 56.215 54.840 -0.493 0.000 0.755 89 L CB -0.629 41.313 42.059 -0.194 0.000 0.889 89 L HN 0.389 nan 8.230 nan 0.000 0.432 90 I N -0.219 120.233 120.570 -0.196 0.000 2.151 90 I HA -0.370 3.800 4.170 0.000 0.000 0.243 90 I C 2.683 178.665 176.117 -0.225 0.000 1.080 90 I CA 1.576 62.779 61.300 -0.162 0.000 1.339 90 I CB -1.277 36.666 38.000 -0.095 0.000 1.039 90 I HN 0.421 nan 8.210 nan 0.000 0.409 91 R N 0.824 121.181 120.500 -0.239 0.000 2.091 91 R HA -0.223 4.117 4.340 0.000 0.000 0.238 91 R C 2.518 178.470 176.300 -0.580 0.000 1.136 91 R CA 1.826 57.749 56.100 -0.295 0.000 0.959 91 R CB -0.250 29.953 30.300 -0.160 0.000 0.856 91 R HN 0.293 nan 8.270 nan 0.000 0.437 92 R N 0.541 120.683 120.500 -0.597 0.000 2.070 92 R HA -0.212 4.128 4.340 0.000 0.000 0.232 92 R C 2.342 178.360 176.300 -0.471 0.000 1.138 92 R CA 2.133 57.844 56.100 -0.649 0.000 0.936 92 R CB -0.504 29.531 30.300 -0.442 0.000 0.839 92 R HN 0.366 nan 8.270 nan 0.000 0.429 93 Q N 0.220 119.845 119.800 -0.292 0.000 2.197 93 Q HA -0.236 4.104 4.340 0.000 0.000 0.211 93 Q C 1.488 177.395 176.000 -0.155 0.000 0.993 93 Q CA 2.246 57.952 55.803 -0.162 0.000 0.883 93 Q CB -0.113 28.546 28.738 -0.131 0.000 0.916 93 Q HN 0.426 nan 8.270 nan 0.000 0.418 94 N N -0.541 118.009 118.700 -0.251 0.000 2.205 94 N HA -0.182 4.558 4.740 0.000 0.000 0.186 94 N C 1.204 176.656 175.510 -0.097 0.000 1.015 94 N CA 1.276 54.214 53.050 -0.187 0.000 0.862 94 N CB -0.508 37.841 38.487 -0.229 0.000 0.986 94 N HN 0.368 nan 8.380 nan 0.000 0.429 95 Y N 1.568 121.851 120.300 -0.028 0.000 2.040 95 Y HA -0.213 4.337 4.550 0.000 0.000 0.275 95 Y C 2.275 178.167 175.900 -0.014 0.000 1.171 95 Y CA 1.002 59.092 58.100 -0.017 0.000 1.123 95 Y CB -0.990 37.460 38.460 -0.018 0.000 0.963 95 Y HN 0.176 nan 8.280 nan 0.000 0.493 96 E N -0.322 119.972 120.200 0.156 0.000 2.245 96 E HA -0.298 4.052 4.350 0.000 0.000 0.217 96 E C 1.855 178.488 176.600 0.055 0.000 1.069 96 E CA 2.182 58.630 56.400 0.079 0.000 0.877 96 E CB -0.363 29.362 29.700 0.043 0.000 0.757 96 E HN 0.538 nan 8.360 nan 0.000 0.464 97 S N -0.413 115.314 115.700 0.045 0.000 2.650 97 S HA 0.100 4.570 4.470 0.000 0.000 0.219 97 S C 1.497 176.121 174.600 0.039 0.000 0.960 97 S CA 0.074 58.292 58.200 0.030 0.000 0.925 97 S CB 0.146 63.353 63.200 0.012 0.000 0.775 97 S HN 0.174 nan 8.310 nan 0.000 0.525 98 L N 1.306 122.566 121.223 0.063 0.000 2.590 98 L HA 0.191 4.531 4.340 0.000 0.000 0.227 98 L C 1.725 178.621 176.870 0.043 0.000 1.099 98 L CA 0.186 55.063 54.840 0.062 0.000 0.872 98 L CB -0.300 41.822 42.059 0.104 0.000 1.088 98 L HN 0.419 nan 8.230 nan 0.000 0.479 99 S N -0.051 115.672 115.700 0.038 0.000 2.393 99 S HA 0.230 4.700 4.470 0.000 0.000 0.255 99 S C 0.420 175.030 174.600 0.016 0.000 1.210 99 S CA -0.401 57.811 58.200 0.021 0.000 1.013 99 S CB 0.384 63.594 63.200 0.017 0.000 1.055 99 S HN -0.042 nan 8.310 nan 0.000 0.483 100 K N 1.920 122.327 120.400 0.011 0.000 2.459 100 K HA 0.725 5.045 4.320 0.000 0.000 0.218 100 K C 0.345 176.950 176.600 0.008 0.000 1.067 100 K CA -0.037 56.255 56.287 0.009 0.000 1.045 100 K CB -0.221 32.283 32.500 0.006 0.000 1.623 100 K HN 0.822 nan 8.250 nan 0.000 0.509 101 R N 0.000 120.506 120.500 0.010 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