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 3oto_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 0.000 177.289 177.300 -0.019 0.000 1.155 2 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 2 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 3 K N 1.954 122.338 120.400 -0.026 0.000 2.491 3 K HA 0.039 4.359 4.320 -0.000 0.000 0.279 3 K C 0.562 177.151 176.600 -0.018 0.000 1.026 3 K CA 0.205 56.470 56.287 -0.036 0.000 1.070 3 K CB 1.141 33.613 32.500 -0.047 0.000 0.887 3 K HN 0.361 nan 8.250 nan 0.000 0.481 4 K N 2.663 123.059 120.400 -0.007 0.000 2.368 4 K HA 0.086 4.406 4.320 -0.000 0.000 0.282 4 K C -0.708 175.916 176.600 0.040 0.000 1.035 4 K CA -0.409 55.889 56.287 0.019 0.000 0.973 4 K CB 0.673 33.196 32.500 0.039 0.000 0.957 4 K HN 0.217 nan 8.250 nan 0.000 0.474 5 V N 6.258 126.177 119.914 0.008 0.000 2.472 5 V HA 0.394 4.514 4.120 -0.000 0.000 0.290 5 V C 0.134 176.194 176.094 -0.056 0.000 1.037 5 V CA -0.785 61.510 62.300 -0.009 0.000 0.908 5 V CB 1.206 33.019 31.823 -0.017 0.000 0.985 5 V HN 0.722 nan 8.190 nan 0.000 0.454 6 L N 2.844 123.996 121.223 -0.118 0.000 2.256 6 L HA 0.776 5.116 4.340 -0.000 0.000 0.261 6 L C -0.311 176.474 176.870 -0.143 0.000 1.022 6 L CA -0.603 54.128 54.840 -0.181 0.000 0.828 6 L CB 2.613 44.435 42.059 -0.395 0.000 1.374 6 L HN 0.543 nan 8.230 nan 0.000 0.436 7 T N 0.054 114.537 114.554 -0.118 0.000 2.928 7 T HA 0.691 5.041 4.350 -0.000 0.000 0.296 7 T C -0.264 174.395 174.700 -0.069 0.000 1.000 7 T CA -0.560 61.491 62.100 -0.082 0.000 0.989 7 T CB 2.017 70.856 68.868 -0.048 0.000 1.005 7 T HN 0.902 nan 8.240 nan 0.000 0.442 8 G N 0.606 109.364 108.800 -0.069 0.000 2.663 8 G HA2 0.690 4.650 3.960 -0.000 0.000 0.299 8 G HA3 0.690 4.650 3.960 -0.000 0.000 0.299 8 G C -1.779 173.091 174.900 -0.050 0.000 1.372 8 G CA -0.545 44.523 45.100 -0.053 0.000 0.781 8 G HN 0.704 nan 8.290 nan 0.000 0.491 9 V N -0.241 119.641 119.914 -0.053 0.000 2.667 9 V HA 0.651 4.771 4.120 -0.000 0.000 0.308 9 V C -0.230 175.820 176.094 -0.073 0.000 1.048 9 V CA -0.670 61.600 62.300 -0.049 0.000 0.928 9 V CB 1.840 33.639 31.823 -0.040 0.000 1.004 9 V HN 0.653 nan 8.190 nan 0.000 0.444 10 V N 7.020 126.904 119.914 -0.049 0.000 2.455 10 V HA 0.219 4.339 4.120 -0.000 0.000 0.273 10 V C 0.853 176.905 176.094 -0.070 0.000 1.045 10 V CA 0.483 62.751 62.300 -0.053 0.000 0.976 10 V CB 0.955 32.775 31.823 -0.005 0.000 0.993 10 V HN 0.906 nan 8.190 nan 0.000 0.475 11 V N 1.064 120.900 119.914 -0.132 0.000 3.477 11 V HA 0.488 4.608 4.120 -0.000 0.000 0.297 11 V C 0.458 176.519 176.094 -0.055 0.000 1.433 11 V CA 0.396 62.601 62.300 -0.157 0.000 1.052 11 V CB 0.643 32.152 31.823 -0.523 0.000 0.895 11 V HN 0.708 nan 8.190 nan 0.000 0.438 12 S N 1.585 117.263 115.700 -0.037 0.000 2.566 12 S HA 0.563 5.033 4.470 -0.000 0.000 0.273 12 S C -0.725 173.884 174.600 0.016 0.000 1.157 12 S CA 0.234 58.443 58.200 0.014 0.000 0.938 12 S CB 1.895 65.112 63.200 0.028 0.000 1.087 12 S HN 0.675 nan 8.310 nan 0.000 0.474 13 D N 2.883 123.300 120.400 0.028 0.000 2.525 13 D HA 0.135 4.775 4.640 -0.000 0.000 0.231 13 D C 0.511 176.828 176.300 0.029 0.000 1.216 13 D CA -0.259 53.758 54.000 0.028 0.000 0.813 13 D CB -0.071 40.746 40.800 0.028 0.000 1.108 13 D HN 0.455 nan 8.370 nan 0.000 0.524 14 K N 0.085 120.505 120.400 0.033 0.000 2.632 14 K HA 0.180 4.500 4.320 -0.000 0.000 0.196 14 K C 0.496 177.115 176.600 0.031 0.000 1.023 14 K CA 0.181 56.487 56.287 0.032 0.000 1.098 14 K CB 0.099 32.621 32.500 0.036 0.000 0.862 14 K HN 0.226 nan 8.250 nan 0.000 0.504 15 M N -0.184 119.434 119.600 0.032 0.000 2.811 15 M HA 0.182 4.662 4.480 -0.000 0.000 0.303 15 M C -0.736 175.582 176.300 0.031 0.000 1.227 15 M CA -0.676 54.644 55.300 0.034 0.000 0.874 15 M CB 1.908 34.531 32.600 0.039 0.000 1.681 15 M HN -0.122 nan 8.290 nan 0.000 0.500 16 Q N 1.224 121.046 119.800 0.035 0.000 2.303 16 Q HA 0.245 4.585 4.340 -0.000 0.000 0.257 16 Q C -0.734 175.290 176.000 0.039 0.000 0.941 16 Q CA -0.137 55.686 55.803 0.034 0.000 0.931 16 Q CB 0.910 29.670 28.738 0.036 0.000 1.215 16 Q HN 0.522 nan 8.270 nan 0.000 0.437 17 K N 0.374 120.784 120.400 0.017 0.000 3.088 17 K HA -0.185 4.135 4.320 -0.000 0.000 0.273 17 K C -0.705 175.877 176.600 -0.031 0.000 1.111 17 K CA 0.887 57.163 56.287 -0.020 0.000 0.803 17 K CB -1.389 31.125 32.500 0.023 0.000 1.226 17 K HN 0.586 nan 8.250 nan 0.000 0.485 18 T N -0.293 114.268 114.554 0.012 0.000 2.900 18 T HA 0.608 4.958 4.350 -0.000 0.000 0.303 18 T C -0.630 174.086 174.700 0.027 0.000 1.142 18 T CA -0.502 61.620 62.100 0.037 0.000 1.007 18 T CB 2.560 71.472 68.868 0.072 0.000 1.156 18 T HN 0.169 nan 8.240 nan 0.000 0.490 19 V N -0.759 119.170 119.914 0.025 0.000 2.925 19 V HA 0.829 4.949 4.120 -0.000 0.000 0.311 19 V C -0.458 175.640 176.094 0.006 0.000 1.104 19 V CA -0.910 61.398 62.300 0.014 0.000 0.954 19 V CB 1.860 33.687 31.823 0.007 0.000 1.022 19 V HN 0.853 nan 8.190 nan 0.000 0.427 20 T N 3.156 117.703 114.554 -0.012 0.000 2.743 20 T HA 0.629 4.979 4.350 -0.000 0.000 0.293 20 T C -0.214 174.439 174.700 -0.077 0.000 0.945 20 T CA -0.284 61.794 62.100 -0.036 0.000 1.030 20 T CB 1.144 69.984 68.868 -0.046 0.000 0.912 20 T HN 0.744 nan 8.240 nan 0.000 0.483 21 V N 4.820 124.696 119.914 -0.064 0.000 2.409 21 V HA 0.405 4.525 4.120 -0.000 0.000 0.291 21 V C -0.266 175.785 176.094 -0.073 0.000 1.020 21 V CA -0.991 61.263 62.300 -0.076 0.000 0.848 21 V CB 1.521 33.304 31.823 -0.067 0.000 0.990 21 V HN 0.685 nan 8.190 nan 0.000 0.430 22 L N 7.274 128.422 121.223 -0.125 0.000 2.276 22 L HA 0.672 5.012 4.340 -0.000 0.000 0.286 22 L C -0.378 176.471 176.870 -0.034 0.000 1.061 22 L CA 0.256 55.029 54.840 -0.113 0.000 0.807 22 L CB 1.445 43.381 42.059 -0.206 0.000 1.177 22 L HN 0.472 nan 8.230 nan 0.000 0.429 23 V N 5.061 124.989 119.914 0.022 0.000 2.398 23 V HA 0.423 4.543 4.120 -0.000 0.000 0.282 23 V C -0.042 176.086 176.094 0.057 0.000 1.014 23 V CA -0.821 61.509 62.300 0.051 0.000 0.838 23 V CB 0.823 32.723 31.823 0.128 0.000 1.018 23 V HN 0.780 nan 8.190 nan 0.000 0.432 24 E N 3.957 124.181 120.200 0.040 0.000 2.369 24 E HA 0.720 5.070 4.350 -0.000 0.000 0.255 24 E C -0.173 176.465 176.600 0.064 0.000 1.172 24 E CA -0.773 55.660 56.400 0.055 0.000 0.932 24 E CB 1.187 30.917 29.700 0.050 0.000 1.040 24 E HN 0.778 nan 8.360 nan 0.000 0.454 25 R N 0.048 120.604 120.500 0.093 0.000 2.647 25 R HA 0.190 4.529 4.340 -0.000 0.000 0.260 25 R C -1.161 175.260 176.300 0.201 0.000 1.154 25 R CA -0.584 55.583 56.100 0.111 0.000 1.029 25 R CB 0.496 30.842 30.300 0.077 0.000 1.262 25 R HN 0.331 nan 8.270 nan 0.000 0.437 26 Q N 2.445 122.354 119.800 0.181 0.000 2.396 26 Q HA 0.634 4.974 4.340 -0.000 0.000 0.221 26 Q C -0.616 175.616 176.000 0.387 0.000 1.025 26 Q CA -0.350 55.576 55.803 0.205 0.000 0.946 26 Q CB 0.867 29.666 28.738 0.102 0.000 1.224 26 Q HN 0.656 nan 8.270 nan 0.000 0.539 27 F N -3.754 116.215 119.950 0.031 0.000 2.689 27 F HA 0.366 4.893 4.527 -0.000 0.000 0.314 27 F C -3.163 172.661 175.800 0.041 0.000 1.068 27 F CA -2.406 55.609 58.000 0.027 0.000 1.023 27 F CB 0.406 39.414 39.000 0.013 0.000 1.264 27 F HN 0.236 nan 8.300 nan 0.000 0.474 28 P HA -0.007 nan 4.420 nan 0.000 0.262 28 P C -0.446 176.811 177.300 -0.073 0.000 1.199 28 P CA 0.525 63.612 63.100 -0.021 0.000 0.763 28 P CB 0.147 31.884 31.700 0.062 0.000 0.790 29 H N 7.641 126.566 119.070 -0.243 0.000 3.034 29 H HA -0.001 4.555 4.556 -0.000 0.000 0.324 29 H C -1.212 174.085 175.328 -0.050 0.000 1.015 29 H CA -1.165 54.774 56.048 -0.182 0.000 1.429 29 H CB 0.655 30.331 29.762 -0.144 0.000 1.429 29 H HN 0.332 nan 8.280 nan 0.000 0.585 30 P HA -0.126 nan 4.420 nan 0.000 0.228 30 P C 1.043 178.348 177.300 0.009 0.000 1.151 30 P CA 0.651 63.696 63.100 -0.091 0.000 0.770 30 P CB 0.524 32.122 31.700 -0.171 0.000 0.786 31 L N -2.880 118.460 121.223 0.195 0.000 2.713 31 L HA 0.268 4.608 4.340 -0.000 0.000 0.223 31 L C 2.037 179.041 176.870 0.223 0.000 1.040 31 L CA 0.683 55.582 54.840 0.098 0.000 0.894 31 L CB -0.450 41.503 42.059 -0.178 0.000 1.361 31 L HN -0.252 nan 8.230 nan 0.000 0.490 32 Y N -0.539 119.851 120.300 0.150 0.000 2.466 32 Y HA 0.315 4.865 4.550 -0.000 0.000 0.272 32 Y C 1.887 177.746 175.900 -0.069 0.000 1.169 32 Y CA 0.065 58.077 58.100 -0.147 0.000 1.285 32 Y CB 0.441 38.607 38.460 -0.489 0.000 1.078 32 Y HN 0.380 nan 8.280 nan 0.000 0.523 33 G N 1.198 110.107 108.800 0.180 0.000 2.779 33 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.230 33 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.230 33 G C 0.556 175.487 174.900 0.052 0.000 1.243 33 G CA 0.484 45.644 45.100 0.100 0.000 0.769 33 G HN 0.360 nan 8.290 nan 0.000 0.516 34 K N 1.106 121.521 120.400 0.025 0.000 2.611 34 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 34 K C 0.912 177.488 176.600 -0.040 0.000 0.964 34 K CA 0.583 56.862 56.287 -0.014 0.000 1.029 34 K CB 0.254 32.732 32.500 -0.036 0.000 0.862 34 K HN 0.743 nan 8.250 nan 0.000 0.501 35 V N 5.864 125.745 119.914 -0.055 0.000 2.313 35 V HA 0.162 4.282 4.120 -0.000 0.000 0.252 35 V C 0.551 176.563 176.094 -0.137 0.000 1.112 35 V CA -0.857 61.385 62.300 -0.097 0.000 0.984 35 V CB -0.687 31.112 31.823 -0.039 0.000 1.157 35 V HN 0.495 nan 8.190 nan 0.000 0.493 36 I N 1.246 121.649 120.570 -0.278 0.000 2.496 36 I HA 0.451 4.621 4.170 -0.000 0.000 0.285 36 I C 0.005 176.023 176.117 -0.164 0.000 1.080 36 I CA -0.234 60.930 61.300 -0.228 0.000 1.404 36 I CB 1.142 38.997 38.000 -0.240 0.000 1.403 36 I HN 0.725 nan 8.210 nan 0.000 0.539 37 K N 7.231 127.625 120.400 -0.010 0.000 2.334 37 K HA 0.443 4.763 4.320 -0.000 0.000 0.265 37 K C -0.776 175.899 176.600 0.125 0.000 1.039 37 K CA -0.569 55.767 56.287 0.081 0.000 0.920 37 K CB 0.990 33.524 32.500 0.058 0.000 1.160 37 K HN 0.730 nan 8.250 nan 0.000 0.451 38 R N 0.790 121.423 120.500 0.221 0.000 2.691 38 R HA 0.423 4.763 4.340 -0.000 0.000 0.259 38 R C -0.924 175.453 176.300 0.129 0.000 1.048 38 R CA -0.313 55.897 56.100 0.184 0.000 1.086 38 R CB 1.774 32.219 30.300 0.241 0.000 1.166 38 R HN 0.801 nan 8.270 nan 0.000 0.526 39 S N -0.123 115.629 115.700 0.086 0.000 2.546 39 S HA 0.492 4.962 4.470 -0.000 0.000 0.272 39 S C -1.276 173.330 174.600 0.009 0.000 1.140 39 S CA -1.055 57.178 58.200 0.055 0.000 0.920 39 S CB 1.864 65.098 63.200 0.056 0.000 1.083 39 S HN 0.514 nan 8.310 nan 0.000 0.476 40 K N 0.858 121.238 120.400 -0.033 0.000 2.221 40 K HA 0.526 4.846 4.320 -0.000 0.000 0.243 40 K C -1.245 175.205 176.600 -0.251 0.000 0.968 40 K CA -0.794 55.383 56.287 -0.182 0.000 0.846 40 K CB 1.573 33.874 32.500 -0.332 0.000 1.141 40 K HN 0.699 nan 8.250 nan 0.000 0.434 41 K N 3.079 123.270 120.400 -0.348 0.000 2.473 41 K HA 0.216 4.536 4.320 -0.000 0.000 0.246 41 K C -1.623 174.774 176.600 -0.339 0.000 1.011 41 K CA -0.487 55.651 56.287 -0.248 0.000 0.984 41 K CB 0.430 32.855 32.500 -0.126 0.000 1.250 41 K HN 0.404 nan 8.250 nan 0.000 0.454 42 Y N 2.970 123.176 120.300 -0.157 0.000 2.308 42 Y HA 0.270 4.820 4.550 -0.000 0.000 0.329 42 Y C 0.164 175.996 175.900 -0.113 0.000 1.111 42 Y CA -0.730 57.255 58.100 -0.192 0.000 1.179 42 Y CB 1.003 39.207 38.460 -0.428 0.000 1.201 42 Y HN 0.271 nan 8.280 nan 0.000 0.483 43 L N 3.807 125.097 121.223 0.112 0.000 2.257 43 L HA 0.667 5.007 4.340 -0.000 0.000 0.290 43 L C -0.155 176.809 176.870 0.157 0.000 1.044 43 L CA -0.477 54.425 54.840 0.102 0.000 0.810 43 L CB 0.689 42.804 42.059 0.093 0.000 1.193 43 L HN 0.746 nan 8.230 nan 0.000 0.425 44 A N 2.034 124.922 122.820 0.112 0.000 2.374 44 A HA 0.471 4.791 4.320 -0.000 0.000 0.317 44 A C -1.115 176.546 177.584 0.130 0.000 1.094 44 A CA -0.619 51.501 52.037 0.138 0.000 0.765 44 A CB 0.839 19.873 19.000 0.057 0.000 1.268 44 A HN 0.719 nan 8.150 nan 0.000 0.438 45 H N 1.214 120.316 119.070 0.054 0.000 2.944 45 H HA 0.374 4.930 4.556 -0.000 0.000 0.278 45 H C -1.009 174.340 175.328 0.035 0.000 1.083 45 H CA 0.363 56.436 56.048 0.042 0.000 1.479 45 H CB 0.473 30.258 29.762 0.038 0.000 1.486 45 H HN 0.533 nan 8.280 nan 0.000 0.493 46 D N 6.998 127.208 120.400 -0.316 0.000 2.460 46 D HA 0.171 4.811 4.640 -0.000 0.000 0.232 46 D C -2.011 174.062 176.300 -0.379 0.000 1.079 46 D CA -2.482 51.387 54.000 -0.217 0.000 0.864 46 D CB 1.651 42.444 40.800 -0.012 0.000 1.048 46 D HN 0.360 nan 8.370 nan 0.000 0.523 47 P HA 0.053 nan 4.420 nan 0.000 0.235 47 P C 0.040 177.292 177.300 -0.080 0.000 1.177 47 P CA 0.555 63.493 63.100 -0.270 0.000 0.785 47 P CB 0.603 32.251 31.700 -0.087 0.000 0.885 48 E N 0.199 120.373 120.200 -0.043 0.000 2.789 48 E HA 0.079 4.429 4.350 -0.000 0.000 0.208 48 E C -0.447 176.138 176.600 -0.025 0.000 0.988 48 E CA -0.356 56.030 56.400 -0.024 0.000 1.092 48 E CB 0.100 29.787 29.700 -0.022 0.000 1.066 48 E HN 0.036 nan 8.360 nan 0.000 0.465 49 E N 1.196 121.387 120.200 -0.016 0.000 2.103 49 E HA -0.283 4.067 4.350 -0.000 0.000 0.186 49 E C 0.633 177.220 176.600 -0.022 0.000 1.392 49 E CA 0.819 57.218 56.400 -0.001 0.000 0.691 49 E CB -0.686 29.012 29.700 -0.004 0.000 1.068 49 E HN 0.378 nan 8.360 nan 0.000 0.328 50 K N -0.337 120.041 120.400 -0.037 0.000 2.313 50 K HA 0.018 4.338 4.320 -0.000 0.000 0.197 50 K C 0.067 176.457 176.600 -0.350 0.000 1.061 50 K CA 0.334 56.489 56.287 -0.221 0.000 0.980 50 K CB 0.468 32.759 32.500 -0.349 0.000 0.888 50 K HN 0.073 nan 8.250 nan 0.000 0.502 51 Y N 1.679 121.963 120.300 -0.027 0.000 2.320 51 Y HA 0.294 4.844 4.550 -0.000 0.000 0.334 51 Y C 0.240 176.128 175.900 -0.020 0.000 1.055 51 Y CA -0.886 57.201 58.100 -0.022 0.000 1.143 51 Y CB 1.101 39.547 38.460 -0.024 0.000 1.193 51 Y HN -0.235 nan 8.280 nan 0.000 0.477 52 K N 1.542 121.999 120.400 0.096 0.000 2.354 52 K HA 0.387 4.707 4.320 -0.000 0.000 0.238 52 K C -0.858 175.770 176.600 0.048 0.000 1.068 52 K CA -1.243 55.074 56.287 0.050 0.000 0.925 52 K CB 0.999 33.509 32.500 0.016 0.000 1.286 52 K HN 0.452 nan 8.250 nan 0.000 0.500 53 L N 1.954 123.195 121.223 0.031 0.000 2.597 53 L HA 0.136 4.476 4.340 -0.000 0.000 0.271 53 L C 0.654 177.538 176.870 0.023 0.000 1.157 53 L CA 1.670 56.525 54.840 0.025 0.000 0.928 53 L CB -1.059 41.015 42.059 0.025 0.000 1.216 53 L HN 0.899 nan 8.230 nan 0.000 0.481 54 G N 3.655 112.465 108.800 0.017 0.000 2.164 54 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.212 54 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.212 54 G C -0.277 174.635 174.900 0.020 0.000 1.031 54 G CA -0.219 44.889 45.100 0.013 0.000 0.730 54 G HN 0.629 nan 8.290 nan 0.000 0.501 55 D N 0.325 120.744 120.400 0.032 0.000 2.303 55 D HA 0.439 5.079 4.640 -0.000 0.000 0.236 55 D C 0.685 177.004 176.300 0.032 0.000 1.068 55 D CA -0.410 53.619 54.000 0.047 0.000 0.830 55 D CB 1.998 42.856 40.800 0.097 0.000 1.109 55 D HN 0.094 nan 8.370 nan 0.000 0.496 56 V N 2.823 122.749 119.914 0.021 0.000 2.493 56 V HA 0.137 4.257 4.120 -0.000 0.000 0.292 56 V C 0.787 176.887 176.094 0.009 0.000 1.016 56 V CA 0.160 62.462 62.300 0.005 0.000 1.097 56 V CB 0.515 32.340 31.823 0.004 0.000 0.947 56 V HN 0.425 nan 8.190 nan 0.000 0.479 57 V N 2.735 122.633 119.914 -0.027 0.000 3.158 57 V HA 0.725 4.845 4.120 -0.000 0.000 0.311 57 V C -0.539 175.503 176.094 -0.087 0.000 1.181 57 V CA -0.977 61.289 62.300 -0.057 0.000 1.054 57 V CB 2.366 34.098 31.823 -0.151 0.000 1.085 57 V HN 0.728 nan 8.190 nan 0.000 0.446 58 E N 1.062 121.201 120.200 -0.103 0.000 2.191 58 E HA 0.580 4.930 4.350 -0.000 0.000 0.274 58 E C -1.424 175.099 176.600 -0.127 0.000 0.948 58 E CA -0.845 55.497 56.400 -0.097 0.000 0.802 58 E CB 2.121 31.787 29.700 -0.056 0.000 1.137 58 E HN 0.494 nan 8.360 nan 0.000 0.397 59 I N 2.706 123.206 120.570 -0.116 0.000 2.530 59 I HA 0.395 4.565 4.170 -0.000 0.000 0.297 59 I C -0.414 175.715 176.117 0.019 0.000 1.011 59 I CA -0.944 60.302 61.300 -0.090 0.000 1.107 59 I CB 1.489 39.346 38.000 -0.239 0.000 1.285 59 I HN 0.456 nan 8.210 nan 0.000 0.436 60 I N 4.592 125.238 120.570 0.127 0.000 2.498 60 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 60 I C 0.217 176.404 176.117 0.116 0.000 1.032 60 I CA -0.410 60.960 61.300 0.115 0.000 1.073 60 I CB 1.539 39.556 38.000 0.027 0.000 1.251 60 I HN 0.624 nan 8.210 nan 0.000 0.426 61 E N 5.212 125.406 120.200 -0.011 0.000 2.614 61 E HA 0.103 4.453 4.350 -0.000 0.000 0.245 61 E C -0.937 175.453 176.600 -0.349 0.000 1.039 61 E CA 0.407 56.520 56.400 -0.478 0.000 0.948 61 E CB 0.383 29.912 29.700 -0.286 0.000 0.937 61 E HN 0.685 nan 8.360 nan 0.000 0.498 62 S N 4.015 119.449 115.700 -0.443 0.000 2.726 62 S HA 0.406 4.876 4.470 -0.000 0.000 0.308 62 S C -0.302 174.169 174.600 -0.214 0.000 1.115 62 S CA -0.962 57.104 58.200 -0.224 0.000 0.965 62 S CB 1.510 64.637 63.200 -0.121 0.000 1.145 62 S HN 0.558 nan 8.310 nan 0.000 0.532 63 R N 1.285 121.702 120.500 -0.137 0.000 2.490 63 R HA 0.261 4.601 4.340 -0.000 0.000 0.280 63 R C -2.807 173.424 176.300 -0.116 0.000 1.077 63 R CA -1.450 54.580 56.100 -0.116 0.000 1.065 63 R CB -0.172 30.077 30.300 -0.085 0.000 1.003 63 R HN 0.272 nan 8.270 nan 0.000 0.470 64 P HA -0.025 nan 4.420 nan 0.000 0.264 64 P C -0.023 177.222 177.300 -0.092 0.000 1.183 64 P CA 0.217 63.266 63.100 -0.084 0.000 0.763 64 P CB 0.403 32.066 31.700 -0.062 0.000 0.807 65 I N 0.528 121.044 120.570 -0.090 0.000 3.790 65 I HA 0.067 4.236 4.170 -0.000 0.000 0.305 65 I C 0.874 176.953 176.117 -0.064 0.000 1.253 65 I CA 0.958 62.181 61.300 -0.129 0.000 1.355 65 I CB 0.023 37.894 38.000 -0.215 0.000 1.137 65 I HN 0.437 nan 8.210 nan 0.000 0.435 66 S N -0.926 114.760 115.700 -0.024 0.000 2.655 66 S HA 0.298 4.768 4.470 -0.000 0.000 0.266 66 S C -0.671 173.935 174.600 0.010 0.000 1.149 66 S CA -1.123 57.075 58.200 -0.002 0.000 0.818 66 S CB 1.052 64.261 63.200 0.015 0.000 1.130 66 S HN 0.042 nan 8.310 nan 0.000 0.476 67 K N 0.869 121.277 120.400 0.014 0.000 2.382 67 K HA 0.289 4.609 4.320 -0.000 0.000 0.286 67 K C 0.362 176.983 176.600 0.034 0.000 1.062 67 K CA 0.057 56.355 56.287 0.020 0.000 1.000 67 K CB -0.047 32.462 32.500 0.015 0.000 0.954 67 K HN 0.684 nan 8.250 nan 0.000 0.470 68 R N 2.044 122.574 120.500 0.050 0.000 1.218 68 R HA -0.129 4.210 4.340 -0.000 0.000 0.042 68 R C -0.700 175.670 176.300 0.115 0.000 0.952 68 R CA 1.164 57.309 56.100 0.074 0.000 1.978 68 R CB -1.315 29.020 30.300 0.059 0.000 0.249 68 R HN 0.679 nan 8.270 nan 0.000 0.725 69 K N 2.485 122.944 120.400 0.097 0.000 2.395 69 K HA 0.131 4.451 4.320 -0.000 0.000 0.283 69 K C 0.840 177.498 176.600 0.096 0.000 1.068 69 K CA 0.559 56.920 56.287 0.122 0.000 1.039 69 K CB 0.405 32.962 32.500 0.094 0.000 0.924 69 K HN 0.104 nan 8.250 nan 0.000 0.468 70 R N 1.862 122.464 120.500 0.170 0.000 2.539 70 R HA 0.249 4.589 4.340 -0.000 0.000 0.342 70 R C -0.980 175.166 176.300 -0.257 0.000 0.941 70 R CA 0.007 56.089 56.100 -0.031 0.000 1.146 70 R CB 0.638 30.907 30.300 -0.052 0.000 1.541 70 R HN 0.412 nan 8.270 nan 0.000 0.525 71 F N -0.435 119.527 119.950 0.021 0.000 2.588 71 F HA 0.569 5.096 4.527 -0.000 0.000 0.314 71 F C 0.200 176.010 175.800 0.017 0.000 1.069 71 F CA -0.999 56.996 58.000 -0.008 0.000 0.931 71 F CB 1.767 40.740 39.000 -0.045 0.000 1.260 71 F HN -0.416 nan 8.300 nan 0.000 0.465 72 R N 0.557 121.160 120.500 0.170 0.000 2.664 72 R HA 0.618 4.958 4.340 -0.000 0.000 0.286 72 R C -1.389 174.922 176.300 0.019 0.000 0.967 72 R CA -1.126 55.042 56.100 0.114 0.000 0.933 72 R CB 2.190 32.546 30.300 0.093 0.000 1.146 72 R HN 0.356 nan 8.270 nan 0.000 0.468 73 V N 4.918 124.782 119.914 -0.084 0.000 2.364 73 V HA -0.031 4.089 4.120 -0.000 0.000 0.252 73 V C 1.595 177.541 176.094 -0.247 0.000 1.075 73 V CA 0.381 62.499 62.300 -0.304 0.000 1.033 73 V CB 0.252 31.665 31.823 -0.684 0.000 1.116 73 V HN 0.759 nan 8.190 nan 0.000 0.488 74 L N 5.628 126.764 121.223 -0.145 0.000 2.005 74 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 74 L C 1.333 178.196 176.870 -0.013 0.000 1.072 74 L CA 1.589 56.398 54.840 -0.051 0.000 0.744 74 L CB 0.063 42.104 42.059 -0.030 0.000 0.895 74 L HN 0.825 nan 8.230 nan 0.000 0.433 75 R N -1.747 118.727 120.500 -0.042 0.000 2.756 75 R HA 0.423 4.763 4.340 -0.000 0.000 0.273 75 R C -1.695 174.680 176.300 0.124 0.000 1.030 75 R CA -0.938 55.221 56.100 0.098 0.000 0.887 75 R CB 0.761 31.109 30.300 0.079 0.000 1.274 75 R HN -0.065 nan 8.270 nan 0.000 0.461 76 L N 1.641 123.027 121.223 0.271 0.000 2.289 76 L HA 0.392 4.732 4.340 -0.000 0.000 0.285 76 L C 0.025 176.953 176.870 0.097 0.000 1.049 76 L CA -0.135 54.838 54.840 0.221 0.000 0.804 76 L CB 1.947 44.150 42.059 0.239 0.000 1.195 76 L HN 0.692 nan 8.230 nan 0.000 0.428 77 V N 2.892 122.841 119.914 0.059 0.000 2.523 77 V HA 0.204 4.324 4.120 -0.000 0.000 0.226 77 V C 0.419 176.533 176.094 0.032 0.000 1.107 77 V CA 0.725 63.045 62.300 0.033 0.000 1.121 77 V CB -0.700 31.132 31.823 0.014 0.000 0.753 77 V HN 0.892 nan 8.190 nan 0.000 0.497 78 E N 0.056 120.273 120.200 0.028 0.000 2.277 78 E HA 0.604 4.954 4.350 -0.000 0.000 0.266 78 E C -0.603 176.015 176.600 0.029 0.000 0.901 78 E CA -0.449 55.965 56.400 0.024 0.000 0.782 78 E CB 2.093 31.802 29.700 0.016 0.000 1.228 78 E HN 0.240 nan 8.360 nan 0.000 0.424 79 S N 0.793 116.508 115.700 0.024 0.000 2.766 79 S HA 0.673 5.143 4.470 -0.000 0.000 0.307 79 S C 0.936 175.547 174.600 0.017 0.000 1.121 79 S CA 0.236 58.451 58.200 0.025 0.000 0.980 79 S CB 0.772 63.984 63.200 0.019 0.000 1.159 79 S HN 1.323 nan 8.310 nan 0.000 0.546 80 G N 1.507 110.317 108.800 0.016 0.000 2.304 80 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 80 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 80 G C 0.175 175.082 174.900 0.013 0.000 1.014 80 G CA 0.528 45.635 45.100 0.012 0.000 0.619 80 G HN 1.082 nan 8.290 nan 0.000 0.525 81 R N 0.764 121.272 120.500 0.014 0.000 2.893 81 R HA 0.622 4.962 4.340 -0.000 0.000 0.243 81 R C 1.105 177.414 176.300 0.015 0.000 1.481 81 R CA -0.390 55.718 56.100 0.013 0.000 1.250 81 R CB -0.042 30.265 30.300 0.012 0.000 1.213 81 R HN 0.305 nan 8.270 nan 0.000 0.609 82 M N 1.965 121.575 119.600 0.017 0.000 2.563 82 M HA -0.052 4.428 4.480 -0.000 0.000 0.231 82 M C 0.830 177.145 176.300 0.024 0.000 1.136 82 M CA 0.448 55.761 55.300 0.021 0.000 1.026 82 M CB 0.041 32.654 32.600 0.022 0.000 1.597 82 M HN 0.642 nan 8.290 nan 0.000 0.495 83 D N 1.150 121.562 120.400 0.020 0.000 2.144 83 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 83 D C 1.817 178.133 176.300 0.027 0.000 0.978 83 D CA 1.069 55.081 54.000 0.020 0.000 0.833 83 D CB -0.400 40.409 40.800 0.015 0.000 0.961 83 D HN 0.378 nan 8.370 nan 0.000 0.470 84 L N 0.604 121.843 121.223 0.026 0.000 2.046 84 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 84 L C 2.833 179.735 176.870 0.052 0.000 1.077 84 L CA 0.727 55.586 54.840 0.031 0.000 0.747 84 L CB -0.113 41.956 42.059 0.017 0.000 0.896 84 L HN -0.039 nan 8.230 nan 0.000 0.432 85 V N -0.751 119.194 119.914 0.053 0.000 2.358 85 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 85 V C 2.430 178.601 176.094 0.128 0.000 1.047 85 V CA 1.406 63.764 62.300 0.097 0.000 1.035 85 V CB -0.521 31.345 31.823 0.072 0.000 0.658 85 V HN 0.411 nan 8.190 nan 0.000 0.452 86 E N 0.445 120.687 120.200 0.069 0.000 2.045 86 E HA -0.287 4.063 4.350 -0.000 0.000 0.212 86 E C 2.257 178.879 176.600 0.037 0.000 1.039 86 E CA 1.516 57.941 56.400 0.042 0.000 0.860 86 E CB -0.517 29.197 29.700 0.022 0.000 0.776 86 E HN 0.412 nan 8.360 nan 0.000 0.467 87 K N 0.154 120.579 120.400 0.041 0.000 2.081 87 K HA -0.248 4.072 4.320 -0.000 0.000 0.222 87 K C 2.204 178.829 176.600 0.042 0.000 1.055 87 K CA 2.027 58.335 56.287 0.036 0.000 0.954 87 K CB -1.111 31.420 32.500 0.051 0.000 0.732 87 K HN 0.369 nan 8.250 nan 0.000 0.458 88 Y N 0.981 121.259 120.300 -0.037 0.000 2.263 88 Y HA -0.055 4.495 4.550 -0.000 0.000 0.292 88 Y C 2.109 177.966 175.900 -0.071 0.000 1.130 88 Y CA 1.068 59.138 58.100 -0.050 0.000 1.179 88 Y CB -0.233 38.210 38.460 -0.029 0.000 0.998 88 Y HN -0.018 nan 8.280 nan 0.000 0.532 89 L N -0.446 120.716 121.223 -0.102 0.000 2.191 89 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 89 L C 1.906 178.630 176.870 -0.244 0.000 1.103 89 L CA 0.970 55.687 54.840 -0.206 0.000 0.769 89 L CB -0.349 41.697 42.059 -0.022 0.000 0.908 89 L HN 0.318 nan 8.230 nan 0.000 0.438 90 I N -1.020 119.438 120.570 -0.186 0.000 2.270 90 I HA -0.156 4.014 4.170 -0.000 0.000 0.239 90 I C 2.621 178.582 176.117 -0.260 0.000 1.080 90 I CA 0.899 62.095 61.300 -0.173 0.000 1.383 90 I CB -0.551 37.389 38.000 -0.101 0.000 1.097 90 I HN 0.079 nan 8.210 nan 0.000 0.420 91 R N 1.074 121.415 120.500 -0.265 0.000 2.204 91 R HA -0.249 4.091 4.340 -0.000 0.000 0.253 91 R C 2.344 178.244 176.300 -0.667 0.000 1.172 91 R CA 1.817 57.720 56.100 -0.329 0.000 0.994 91 R CB -0.291 29.878 30.300 -0.217 0.000 0.874 91 R HN 0.380 nan 8.270 nan 0.000 0.462 92 R N -0.075 119.994 120.500 -0.718 0.000 2.075 92 R HA -0.037 4.303 4.340 -0.000 0.000 0.220 92 R C 2.206 178.173 176.300 -0.554 0.000 1.118 92 R CA 0.986 56.544 56.100 -0.904 0.000 0.986 92 R CB -0.324 29.560 30.300 -0.693 0.000 0.884 92 R HN 0.213 nan 8.270 nan 0.000 0.439 93 Q N 0.329 119.927 119.800 -0.336 0.000 2.364 93 Q HA -0.133 4.207 4.340 -0.000 0.000 0.209 93 Q C 0.690 176.606 176.000 -0.140 0.000 0.977 93 Q CA 1.300 56.997 55.803 -0.177 0.000 0.885 93 Q CB 0.055 28.716 28.738 -0.129 0.000 0.941 93 Q HN 0.327 nan 8.270 nan 0.000 0.464 94 N N -0.551 118.023 118.700 -0.210 0.000 2.457 94 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 94 N C 0.749 176.258 175.510 -0.003 0.000 1.050 94 N CA 0.569 53.551 53.050 -0.113 0.000 0.906 94 N CB -0.123 38.287 38.487 -0.128 0.000 0.968 94 N HN 0.317 nan 8.380 nan 0.000 0.445 95 Y N 1.035 121.308 120.300 -0.046 0.000 2.333 95 Y HA -0.092 4.458 4.550 -0.000 0.000 0.290 95 Y C 2.128 178.012 175.900 -0.026 0.000 1.144 95 Y CA 0.713 58.791 58.100 -0.035 0.000 1.228 95 Y CB -0.577 37.859 38.460 -0.040 0.000 0.985 95 Y HN 0.069 nan 8.280 nan 0.000 0.542 96 Q N -0.059 119.816 119.800 0.126 0.000 2.297 96 Q HA -0.117 4.223 4.340 -0.000 0.000 0.208 96 Q C 1.729 177.758 176.000 0.048 0.000 0.981 96 Q CA 1.490 57.334 55.803 0.067 0.000 0.876 96 Q CB -0.353 28.405 28.738 0.033 0.000 0.921 96 Q HN 0.408 nan 8.270 nan 0.000 0.446 97 S N -1.313 114.416 115.700 0.050 0.000 2.552 97 S HA 0.247 4.717 4.470 -0.000 0.000 0.246 97 S C 0.466 175.088 174.600 0.037 0.000 1.019 97 S CA -0.327 57.892 58.200 0.033 0.000 1.045 97 S CB -0.057 63.156 63.200 0.021 0.000 0.784 97 S HN 0.276 nan 8.310 nan 0.000 0.453 98 L N 1.183 122.432 121.223 0.043 0.000 3.168 98 L HA 0.330 4.670 4.340 -0.000 0.000 0.277 98 L C 0.994 177.871 176.870 0.012 0.000 1.245 98 L CA -0.167 54.693 54.840 0.032 0.000 1.035 98 L CB -0.164 41.923 42.059 0.047 0.000 1.399 98 L HN 0.471 nan 8.230 nan 0.000 0.580 99 S N 0.472 116.178 115.700 0.010 0.000 3.769 99 S HA 0.257 4.727 4.470 -0.000 0.000 0.183 99 S C 0.649 175.250 174.600 0.001 0.000 0.903 99 S CA -0.370 57.831 58.200 0.001 0.000 1.413 99 S CB 0.291 63.492 63.200 0.002 0.000 0.753 99 S HN 0.302 nan 8.310 nan 0.000 0.773 100 K N 0.937 121.337 120.400 0.001 0.000 3.209 100 K HA 0.469 4.789 4.320 -0.000 0.000 0.202 100 K C 0.152 176.753 176.600 0.002 0.000 1.109 100 K CA -0.563 55.724 56.287 0.001 0.000 0.968 100 K CB 0.321 32.820 32.500 -0.001 0.000 0.732 100 K HN 0.659 nan 8.250 nan 0.000 0.450 101 R N -1.278 119.224 120.500 0.004 0.000 2.284 101 R HA 0.208 4.548 4.340 -0.000 0.000 0.204 101 R C 0.415 176.718 176.300 0.005 0.000 0.736 101 R CA -0.107 55.995 56.100 0.004 0.000 1.059 101 R CB 0.234 30.537 30.300 0.004 0.000 1.581 101 R HN 0.329 nan 8.270 nan 0.000 0.450 102 G N 0.207 109.011 108.800 0.007 0.000 2.464 102 G HA2 0.269 4.229 3.960 -0.000 0.000 0.216 102 G HA3 0.269 4.229 3.960 -0.000 0.000 0.216 102 G C 0.057 174.963 174.900 0.011 0.000 1.186 102 G CA -0.349 44.755 45.100 0.007 0.000 1.010 102 G HN 1.056 nan 8.290 nan 0.000 0.585 103 G N -1.337 107.469 108.800 0.009 0.000 2.345 103 G HA2 0.542 4.502 3.960 -0.000 0.000 0.285 103 G HA3 0.542 4.502 3.960 -0.000 0.000 0.285 103 G C -1.497 173.406 174.900 0.005 0.000 1.297 103 G CA 0.432 45.538 45.100 0.011 0.000 0.875 103 G HN 0.990 nan 8.290 nan 0.000 0.506 104 K N 0.962 121.363 120.400 0.001 0.000 2.253 104 K HA 0.714 5.034 4.320 -0.000 0.000 0.277 104 K C 0.672 177.265 176.600 -0.011 0.000 1.053 104 K CA 0.212 56.495 56.287 -0.007 0.000 0.892 104 K CB 0.786 33.277 32.500 -0.014 0.000 1.102 104 K HN 0.942 nan 8.250 nan 0.000 0.469 105 A N 0.000 122.814 122.820 -0.010 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 105 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486