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 1hnz_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 0.000 177.296 177.300 -0.007 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 K N 1.850 122.242 120.400 -0.015 0.000 2.437 3 K HA 0.068 4.388 4.320 -0.000 0.000 0.277 3 K C 0.460 177.063 176.600 0.004 0.000 1.073 3 K CA -0.117 56.155 56.287 -0.024 0.000 1.105 3 K CB 0.446 32.923 32.500 -0.038 0.000 0.881 3 K HN 0.237 nan 8.250 nan 0.000 0.475 4 K N 2.642 123.059 120.400 0.028 0.000 2.491 4 K HA -0.032 4.288 4.320 -0.000 0.000 0.279 4 K C -0.890 175.773 176.600 0.105 0.000 1.026 4 K CA 0.243 56.575 56.287 0.076 0.000 1.070 4 K CB 0.412 32.994 32.500 0.136 0.000 0.887 4 K HN 0.253 nan 8.250 nan 0.000 0.481 5 V N 6.715 126.657 119.914 0.045 0.000 2.459 5 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 5 V C -0.069 175.999 176.094 -0.043 0.000 1.029 5 V CA -0.836 61.473 62.300 0.016 0.000 0.874 5 V CB 1.126 32.950 31.823 0.001 0.000 0.985 5 V HN 0.636 nan 8.190 nan 0.000 0.438 6 L N 2.973 124.128 121.223 -0.114 0.000 2.283 6 L HA 0.780 5.120 4.340 -0.000 0.000 0.259 6 L C -0.265 176.506 176.870 -0.164 0.000 1.027 6 L CA -0.547 54.182 54.840 -0.186 0.000 0.828 6 L CB 2.777 44.597 42.059 -0.397 0.000 1.380 6 L HN 0.534 nan 8.230 nan 0.000 0.425 7 T N 0.242 114.714 114.554 -0.137 0.000 2.841 7 T HA 0.733 5.083 4.350 -0.000 0.000 0.285 7 T C -0.196 174.444 174.700 -0.101 0.000 0.991 7 T CA -0.580 61.457 62.100 -0.105 0.000 0.966 7 T CB 1.925 70.756 68.868 -0.062 0.000 0.962 7 T HN 0.870 nan 8.240 nan 0.000 0.438 8 G N 0.851 109.591 108.800 -0.101 0.000 2.663 8 G HA2 0.625 4.585 3.960 -0.000 0.000 0.299 8 G HA3 0.625 4.585 3.960 -0.000 0.000 0.299 8 G C -1.651 173.206 174.900 -0.072 0.000 1.372 8 G CA -0.598 44.453 45.100 -0.082 0.000 0.781 8 G HN 0.675 nan 8.290 nan 0.000 0.491 9 V N 0.529 120.402 119.914 -0.068 0.000 2.435 9 V HA 0.376 4.496 4.120 -0.000 0.000 0.290 9 V C 0.296 176.347 176.094 -0.073 0.000 1.030 9 V CA -0.705 61.561 62.300 -0.056 0.000 0.881 9 V CB 1.520 33.317 31.823 -0.044 0.000 0.983 9 V HN 0.556 nan 8.190 nan 0.000 0.445 10 V N 6.054 125.941 119.914 -0.045 0.000 2.377 10 V HA 0.020 4.140 4.120 -0.000 0.000 0.254 10 V C 1.107 177.183 176.094 -0.030 0.000 1.060 10 V CA 0.394 62.673 62.300 -0.036 0.000 1.068 10 V CB 0.734 32.563 31.823 0.011 0.000 1.113 10 V HN 0.859 nan 8.190 nan 0.000 0.484 11 V N 1.538 121.402 119.914 -0.083 0.000 3.596 11 V HA 0.416 4.536 4.120 -0.000 0.000 0.289 11 V C 0.604 176.710 176.094 0.021 0.000 1.336 11 V CA 0.577 62.841 62.300 -0.060 0.000 1.137 11 V CB 0.320 31.958 31.823 -0.308 0.000 0.966 11 V HN 0.680 nan 8.190 nan 0.000 0.428 12 S N -0.418 115.291 115.700 0.014 0.000 2.562 12 S HA 0.514 4.984 4.470 -0.000 0.000 0.274 12 S C -0.640 173.987 174.600 0.045 0.000 1.160 12 S CA -0.144 58.084 58.200 0.047 0.000 0.933 12 S CB 2.074 65.304 63.200 0.049 0.000 1.100 12 S HN 0.398 nan 8.310 nan 0.000 0.468 13 D N 2.394 122.825 120.400 0.051 0.000 2.520 13 D HA 0.272 4.912 4.640 -0.000 0.000 0.223 13 D C 0.881 177.210 176.300 0.048 0.000 1.186 13 D CA 0.091 54.122 54.000 0.052 0.000 0.821 13 D CB 0.412 41.242 40.800 0.049 0.000 1.072 13 D HN 0.597 nan 8.370 nan 0.000 0.518 14 K N -0.256 120.172 120.400 0.047 0.000 2.519 14 K HA 0.041 4.361 4.320 -0.000 0.000 0.196 14 K C 0.830 177.456 176.600 0.043 0.000 1.041 14 K CA 0.558 56.871 56.287 0.043 0.000 0.954 14 K CB 0.250 32.776 32.500 0.043 0.000 0.774 14 K HN 0.224 nan 8.250 nan 0.000 0.480 15 M N 0.327 119.956 119.600 0.050 0.000 2.654 15 M HA 0.168 4.648 4.480 -0.000 0.000 0.310 15 M C -0.308 176.027 176.300 0.058 0.000 1.211 15 M CA -0.615 54.716 55.300 0.053 0.000 0.947 15 M CB 1.738 34.373 32.600 0.058 0.000 1.647 15 M HN -0.118 nan 8.290 nan 0.000 0.481 16 Q N 1.208 121.043 119.800 0.060 0.000 2.279 16 Q HA 0.208 4.548 4.340 -0.000 0.000 0.256 16 Q C -0.514 175.544 176.000 0.096 0.000 0.937 16 Q CA -0.153 55.689 55.803 0.065 0.000 0.933 16 Q CB 0.683 29.454 28.738 0.054 0.000 1.189 16 Q HN 0.498 nan 8.270 nan 0.000 0.417 17 K N 0.376 120.835 120.400 0.100 0.000 3.020 17 K HA -0.182 4.138 4.320 -0.000 0.000 0.266 17 K C -0.743 175.976 176.600 0.197 0.000 1.067 17 K CA 0.851 57.220 56.287 0.137 0.000 0.780 17 K CB -1.610 31.024 32.500 0.223 0.000 1.220 17 K HN 0.636 nan 8.250 nan 0.000 0.483 18 T N -0.256 114.382 114.554 0.139 0.000 2.916 18 T HA 0.578 4.928 4.350 -0.000 0.000 0.305 18 T C -0.561 174.195 174.700 0.093 0.000 1.119 18 T CA -0.512 61.670 62.100 0.136 0.000 1.008 18 T CB 2.610 71.550 68.868 0.120 0.000 1.129 18 T HN 0.198 nan 8.240 nan 0.000 0.480 19 V N -0.508 119.453 119.914 0.078 0.000 2.925 19 V HA 0.867 4.987 4.120 -0.000 0.000 0.311 19 V C -0.635 175.477 176.094 0.030 0.000 1.104 19 V CA -0.790 61.540 62.300 0.051 0.000 0.954 19 V CB 2.095 33.942 31.823 0.041 0.000 1.022 19 V HN 0.835 nan 8.190 nan 0.000 0.427 20 T N 3.548 118.107 114.554 0.009 0.000 2.743 20 T HA 0.627 4.977 4.350 -0.000 0.000 0.292 20 T C -0.186 174.478 174.700 -0.060 0.000 0.972 20 T CA -0.255 61.834 62.100 -0.018 0.000 0.967 20 T CB 1.031 69.878 68.868 -0.035 0.000 0.926 20 T HN 0.757 nan 8.240 nan 0.000 0.459 21 V N 4.479 124.365 119.914 -0.046 0.000 2.472 21 V HA 0.431 4.551 4.120 -0.000 0.000 0.290 21 V C -0.227 175.824 176.094 -0.072 0.000 1.037 21 V CA -0.971 61.286 62.300 -0.072 0.000 0.908 21 V CB 1.656 33.427 31.823 -0.086 0.000 0.985 21 V HN 0.611 nan 8.190 nan 0.000 0.454 22 L N 6.484 127.636 121.223 -0.117 0.000 2.321 22 L HA 0.486 4.826 4.340 -0.000 0.000 0.272 22 L C -0.210 176.628 176.870 -0.052 0.000 1.050 22 L CA -0.019 54.747 54.840 -0.123 0.000 0.893 22 L CB 0.931 42.847 42.059 -0.238 0.000 1.272 22 L HN 0.470 nan 8.230 nan 0.000 0.435 23 V N 3.982 123.904 119.914 0.014 0.000 2.555 23 V HA 0.286 4.406 4.120 -0.000 0.000 0.286 23 V C 0.511 176.623 176.094 0.030 0.000 1.044 23 V CA -0.465 61.841 62.300 0.011 0.000 1.026 23 V CB 1.060 32.900 31.823 0.030 0.000 0.981 23 V HN 0.705 nan 8.190 nan 0.000 0.480 24 E N 4.110 124.319 120.200 0.015 0.000 2.212 24 E HA 0.678 5.028 4.350 -0.000 0.000 0.270 24 E C -0.385 176.244 176.600 0.047 0.000 0.956 24 E CA -0.962 55.456 56.400 0.030 0.000 0.825 24 E CB 1.453 31.163 29.700 0.016 0.000 1.167 24 E HN 0.662 nan 8.360 nan 0.000 0.400 25 R N 3.093 123.638 120.500 0.075 0.000 2.508 25 R HA 0.203 4.543 4.340 -0.000 0.000 0.283 25 R C -1.154 175.233 176.300 0.146 0.000 1.120 25 R CA -0.408 55.763 56.100 0.117 0.000 0.958 25 R CB 1.136 31.532 30.300 0.160 0.000 1.215 25 R HN 0.573 nan 8.270 nan 0.000 0.427 26 Q N 2.959 122.830 119.800 0.118 0.000 2.180 26 Q HA 0.615 4.955 4.340 -0.000 0.000 0.241 26 Q C -0.901 175.234 176.000 0.225 0.000 0.970 26 Q CA -0.682 55.158 55.803 0.061 0.000 0.919 26 Q CB 1.654 30.402 28.738 0.017 0.000 1.222 26 Q HN 0.572 nan 8.270 nan 0.000 0.482 27 F N -2.889 117.079 119.950 0.030 0.000 2.822 27 F HA 0.289 4.816 4.527 -0.000 0.000 0.323 27 F C -3.211 172.616 175.800 0.046 0.000 1.133 27 F CA -2.021 55.996 58.000 0.029 0.000 0.941 27 F CB 0.333 39.344 39.000 0.018 0.000 1.263 27 F HN 0.258 nan 8.300 nan 0.000 0.451 28 P HA 0.058 nan 4.420 nan 0.000 0.276 28 P C -0.530 177.000 177.300 0.384 0.000 1.243 28 P CA 0.375 63.617 63.100 0.237 0.000 0.768 28 P CB 0.625 32.434 31.700 0.182 0.000 0.856 29 H N 7.527 126.687 119.070 0.151 0.000 3.034 29 H HA 0.012 4.568 4.556 -0.000 0.000 0.324 29 H C -1.171 174.255 175.328 0.164 0.000 1.015 29 H CA -1.021 55.155 56.048 0.213 0.000 1.429 29 H CB 0.594 30.438 29.762 0.137 0.000 1.429 29 H HN 0.302 nan 8.280 nan 0.000 0.585 30 P HA -0.219 nan 4.420 nan 0.000 0.217 30 P C 1.426 178.756 177.300 0.050 0.000 1.151 30 P CA 1.172 64.247 63.100 -0.042 0.000 0.849 30 P CB 0.456 32.054 31.700 -0.169 0.000 0.787 31 L N -2.786 118.552 121.223 0.191 0.000 2.467 31 L HA 0.227 4.567 4.340 -0.000 0.000 0.213 31 L C 2.170 178.868 176.870 -0.287 0.000 1.053 31 L CA 0.843 55.612 54.840 -0.118 0.000 0.847 31 L CB -0.687 41.138 42.059 -0.390 0.000 1.075 31 L HN -0.256 nan 8.230 nan 0.000 0.479 32 Y N -0.019 120.345 120.300 0.107 0.000 2.466 32 Y HA 0.363 4.913 4.550 -0.000 0.000 0.272 32 Y C 1.915 177.808 175.900 -0.010 0.000 1.169 32 Y CA 0.257 58.292 58.100 -0.109 0.000 1.285 32 Y CB -0.066 38.157 38.460 -0.394 0.000 1.078 32 Y HN 0.281 nan 8.280 nan 0.000 0.523 33 G N 1.243 110.152 108.800 0.182 0.000 2.230 33 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.270 33 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.270 33 G C 0.459 175.433 174.900 0.122 0.000 0.987 33 G CA 0.992 46.181 45.100 0.149 0.000 0.664 33 G HN 0.503 nan 8.290 nan 0.000 0.539 34 K N 0.069 120.534 120.400 0.108 0.000 2.237 34 K HA 0.608 4.928 4.320 -0.000 0.000 0.270 34 K C 0.281 176.907 176.600 0.043 0.000 1.015 34 K CA -0.778 55.541 56.287 0.054 0.000 0.949 34 K CB 1.531 34.039 32.500 0.014 0.000 0.976 34 K HN 0.105 nan 8.250 nan 0.000 0.472 35 V N 4.641 124.556 119.914 0.002 0.000 2.572 35 V HA 0.167 4.287 4.120 -0.000 0.000 0.291 35 V C 0.477 176.498 176.094 -0.121 0.000 1.039 35 V CA -0.145 62.125 62.300 -0.051 0.000 1.055 35 V CB -0.323 31.481 31.823 -0.031 0.000 0.969 35 V HN 0.817 nan 8.190 nan 0.000 0.482 36 I N 1.871 122.269 120.570 -0.287 0.000 2.892 36 I HA 0.677 4.847 4.170 -0.000 0.000 0.306 36 I C -0.682 175.208 176.117 -0.379 0.000 1.078 36 I CA -1.090 60.032 61.300 -0.297 0.000 1.032 36 I CB 2.266 40.084 38.000 -0.305 0.000 1.229 36 I HN 0.502 nan 8.210 nan 0.000 0.435 37 K N 4.169 124.442 120.400 -0.211 0.000 2.507 37 K HA 0.495 4.815 4.320 -0.000 0.000 0.253 37 K C -0.876 175.686 176.600 -0.064 0.000 0.969 37 K CA -0.579 55.627 56.287 -0.135 0.000 0.908 37 K CB 1.483 33.945 32.500 -0.063 0.000 1.127 37 K HN 0.725 nan 8.250 nan 0.000 0.437 38 R N 0.859 121.348 120.500 -0.018 0.000 2.608 38 R HA 0.465 4.805 4.340 -0.000 0.000 0.255 38 R C -0.898 175.452 176.300 0.084 0.000 1.086 38 R CA -0.056 56.089 56.100 0.075 0.000 1.125 38 R CB 1.405 31.825 30.300 0.199 0.000 1.193 38 R HN 0.789 nan 8.270 nan 0.000 0.553 39 S N -0.297 115.451 115.700 0.080 0.000 2.588 39 S HA 0.572 5.042 4.470 -0.000 0.000 0.269 39 S C -1.527 173.094 174.600 0.036 0.000 1.157 39 S CA -1.028 57.208 58.200 0.060 0.000 0.824 39 S CB 1.879 65.105 63.200 0.042 0.000 1.126 39 S HN 0.553 nan 8.310 nan 0.000 0.464 40 K N 0.196 120.604 120.400 0.013 0.000 2.532 40 K HA 0.493 4.813 4.320 -0.000 0.000 0.265 40 K C -1.874 174.652 176.600 -0.123 0.000 0.948 40 K CA -0.705 55.533 56.287 -0.082 0.000 0.842 40 K CB 1.915 34.326 32.500 -0.149 0.000 1.392 40 K HN 0.701 nan 8.250 nan 0.000 0.436 41 K N 2.721 122.988 120.400 -0.223 0.000 2.265 41 K HA 0.295 4.615 4.320 -0.000 0.000 0.267 41 K C -1.444 174.991 176.600 -0.274 0.000 0.994 41 K CA -0.598 55.580 56.287 -0.182 0.000 0.860 41 K CB 0.903 33.314 32.500 -0.149 0.000 1.099 41 K HN 0.359 nan 8.250 nan 0.000 0.448 42 Y N 1.929 122.146 120.300 -0.139 0.000 2.420 42 Y HA 0.335 4.885 4.550 -0.000 0.000 0.334 42 Y C 0.170 176.032 175.900 -0.064 0.000 1.094 42 Y CA -0.924 57.101 58.100 -0.125 0.000 1.126 42 Y CB 1.214 39.504 38.460 -0.284 0.000 1.217 42 Y HN 0.242 nan 8.280 nan 0.000 0.462 43 L N 3.483 124.798 121.223 0.154 0.000 2.264 43 L HA 0.588 4.928 4.340 -0.000 0.000 0.287 43 L C -0.083 176.886 176.870 0.164 0.000 1.039 43 L CA -0.718 54.193 54.840 0.118 0.000 0.829 43 L CB 0.465 42.580 42.059 0.094 0.000 1.211 43 L HN 0.713 nan 8.230 nan 0.000 0.427 44 A N 2.175 125.068 122.820 0.122 0.000 2.309 44 A HA 0.364 4.684 4.320 -0.000 0.000 0.298 44 A C -0.623 177.053 177.584 0.154 0.000 1.165 44 A CA -0.449 51.666 52.037 0.130 0.000 0.821 44 A CB 0.395 19.409 19.000 0.023 0.000 1.102 44 A HN 0.706 nan 8.150 nan 0.000 0.500 45 H N 1.208 120.316 119.070 0.063 0.000 2.767 45 H HA 0.421 4.977 4.556 -0.000 0.000 0.316 45 H C -1.182 174.183 175.328 0.061 0.000 1.059 45 H CA -0.041 56.041 56.048 0.056 0.000 1.461 45 H CB 0.813 30.605 29.762 0.050 0.000 1.475 45 H HN 0.533 nan 8.280 nan 0.000 0.531 46 D N 6.425 126.714 120.400 -0.185 0.000 2.404 46 D HA 0.236 4.876 4.640 -0.000 0.000 0.267 46 D C -2.116 174.035 176.300 -0.248 0.000 1.194 46 D CA -2.349 51.563 54.000 -0.146 0.000 0.910 46 D CB 1.412 42.274 40.800 0.103 0.000 1.090 46 D HN 0.335 nan 8.370 nan 0.000 0.511 47 P HA -0.101 nan 4.420 nan 0.000 0.214 47 P C 0.584 177.850 177.300 -0.058 0.000 1.163 47 P CA 1.127 64.097 63.100 -0.216 0.000 0.883 47 P CB 0.298 31.891 31.700 -0.178 0.000 0.788 48 E N -0.420 119.748 120.200 -0.053 0.000 2.516 48 E HA -0.089 4.261 4.350 -0.000 0.000 0.199 48 E C 0.063 176.643 176.600 -0.033 0.000 1.069 48 E CA 0.116 56.494 56.400 -0.037 0.000 0.876 48 E CB -0.474 29.194 29.700 -0.053 0.000 0.843 48 E HN 0.206 nan 8.360 nan 0.000 0.530 49 E N 0.015 120.209 120.200 -0.010 0.000 2.539 49 E HA -0.310 4.040 4.350 -0.000 0.000 0.253 49 E C 0.922 177.501 176.600 -0.034 0.000 1.145 49 E CA 0.910 57.315 56.400 0.007 0.000 0.738 49 E CB -1.060 28.645 29.700 0.009 0.000 1.308 49 E HN 0.383 nan 8.360 nan 0.000 0.409 50 K N -0.423 119.917 120.400 -0.099 0.000 2.025 50 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 50 K C 0.461 176.833 176.600 -0.380 0.000 1.049 50 K CA 1.024 57.137 56.287 -0.291 0.000 0.933 50 K CB 0.064 32.273 32.500 -0.486 0.000 0.714 50 K HN 0.071 nan 8.250 nan 0.000 0.438 51 Y N 2.237 122.526 120.300 -0.019 0.000 2.402 51 Y HA 0.113 4.663 4.550 -0.000 0.000 0.333 51 Y C -0.085 175.811 175.900 -0.006 0.000 1.076 51 Y CA -0.106 57.986 58.100 -0.013 0.000 1.299 51 Y CB 0.710 39.161 38.460 -0.015 0.000 1.197 51 Y HN -0.126 nan 8.280 nan 0.000 0.517 52 K N 3.371 123.824 120.400 0.087 0.000 2.138 52 K HA 0.332 4.652 4.320 -0.000 0.000 0.263 52 K C -0.867 175.775 176.600 0.070 0.000 0.965 52 K CA -1.344 54.978 56.287 0.059 0.000 0.868 52 K CB 1.585 34.098 32.500 0.021 0.000 1.083 52 K HN 0.489 nan 8.250 nan 0.000 0.443 53 L N 1.960 123.216 121.223 0.056 0.000 2.737 53 L HA 0.017 4.357 4.340 -0.000 0.000 0.275 53 L C 0.720 177.616 176.870 0.042 0.000 1.179 53 L CA 1.698 56.566 54.840 0.048 0.000 0.970 53 L CB -0.768 41.319 42.059 0.045 0.000 1.268 53 L HN 0.981 nan 8.230 nan 0.000 0.485 54 G N 2.757 111.581 108.800 0.040 0.000 2.813 54 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.194 54 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.194 54 G C 0.058 174.979 174.900 0.035 0.000 1.010 54 G CA -0.020 45.100 45.100 0.033 0.000 0.771 54 G HN 0.638 nan 8.290 nan 0.000 0.485 55 D N 0.479 120.912 120.400 0.054 0.000 2.360 55 D HA 0.438 5.078 4.640 -0.000 0.000 0.242 55 D C 0.145 176.466 176.300 0.035 0.000 1.184 55 D CA 0.264 54.303 54.000 0.067 0.000 0.930 55 D CB 2.150 43.037 40.800 0.146 0.000 1.161 55 D HN 0.091 nan 8.370 nan 0.000 0.447 56 V N 1.905 121.837 119.914 0.029 0.000 2.334 56 V HA 0.251 4.371 4.120 -0.000 0.000 0.281 56 V C 0.415 176.502 176.094 -0.012 0.000 1.016 56 V CA -0.593 61.705 62.300 -0.003 0.000 0.832 56 V CB 1.257 33.079 31.823 -0.001 0.000 0.999 56 V HN 0.389 nan 8.190 nan 0.000 0.439 57 V N 1.968 121.843 119.914 -0.065 0.000 3.103 57 V HA 0.708 4.828 4.120 -0.000 0.000 0.318 57 V C -0.347 175.672 176.094 -0.125 0.000 1.114 57 V CA -0.880 61.349 62.300 -0.118 0.000 1.020 57 V CB 2.229 33.874 31.823 -0.296 0.000 1.085 57 V HN 0.745 nan 8.190 nan 0.000 0.446 58 E N 1.570 121.694 120.200 -0.128 0.000 2.175 58 E HA 0.505 4.855 4.350 -0.000 0.000 0.278 58 E C -1.179 175.342 176.600 -0.132 0.000 0.969 58 E CA -0.752 55.584 56.400 -0.107 0.000 0.796 58 E CB 1.995 31.659 29.700 -0.060 0.000 1.104 58 E HN 0.480 nan 8.360 nan 0.000 0.395 59 I N 2.966 123.452 120.570 -0.140 0.000 2.676 59 I HA 0.392 4.562 4.170 -0.000 0.000 0.309 59 I C 0.041 176.176 176.117 0.031 0.000 0.990 59 I CA -0.811 60.424 61.300 -0.108 0.000 1.168 59 I CB 1.341 39.151 38.000 -0.316 0.000 1.343 59 I HN 0.490 nan 8.210 nan 0.000 0.482 60 I N 3.395 124.083 120.570 0.196 0.000 2.607 60 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 60 I C -0.049 176.152 176.117 0.141 0.000 1.129 60 I CA -0.582 60.821 61.300 0.173 0.000 1.042 60 I CB 1.896 39.926 38.000 0.049 0.000 1.242 60 I HN 0.673 nan 8.210 nan 0.000 0.421 61 E N 4.776 124.948 120.200 -0.046 0.000 2.480 61 E HA 0.174 4.524 4.350 -0.000 0.000 0.258 61 E C -0.962 175.423 176.600 -0.359 0.000 0.984 61 E CA 0.432 56.495 56.400 -0.562 0.000 0.930 61 E CB 0.626 30.148 29.700 -0.296 0.000 0.936 61 E HN 0.596 nan 8.360 nan 0.000 0.466 62 S N 3.767 119.205 115.700 -0.437 0.000 2.806 62 S HA 0.415 4.885 4.470 -0.000 0.000 0.306 62 S C -0.729 173.767 174.600 -0.174 0.000 1.167 62 S CA -0.989 57.087 58.200 -0.206 0.000 0.847 62 S CB 1.313 64.450 63.200 -0.105 0.000 1.216 62 S HN 0.584 nan 8.310 nan 0.000 0.532 63 R N 1.457 121.899 120.500 -0.097 0.000 2.390 63 R HA 0.304 4.644 4.340 -0.000 0.000 0.291 63 R C -2.771 173.486 176.300 -0.070 0.000 1.070 63 R CA -1.491 54.563 56.100 -0.077 0.000 1.014 63 R CB -0.151 30.120 30.300 -0.048 0.000 1.007 63 R HN 0.276 nan 8.270 nan 0.000 0.466 64 P HA -0.123 nan 4.420 nan 0.000 0.265 64 P C -0.125 177.139 177.300 -0.060 0.000 1.167 64 P CA 0.737 63.805 63.100 -0.053 0.000 0.760 64 P CB 0.312 31.988 31.700 -0.041 0.000 0.783 65 I N -0.102 120.428 120.570 -0.067 0.000 4.557 65 I HA 0.110 4.280 4.170 -0.000 0.000 0.333 65 I C 0.202 176.259 176.117 -0.099 0.000 1.332 65 I CA 0.122 61.349 61.300 -0.121 0.000 1.240 65 I CB 0.492 38.360 38.000 -0.220 0.000 1.312 65 I HN 0.446 nan 8.210 nan 0.000 0.457 66 S N 0.509 116.179 115.700 -0.050 0.000 2.686 66 S HA 0.168 4.638 4.470 -0.000 0.000 0.273 66 S C -0.863 173.733 174.600 -0.006 0.000 1.060 66 S CA -1.054 57.130 58.200 -0.028 0.000 0.845 66 S CB 1.344 64.528 63.200 -0.026 0.000 1.086 66 S HN 0.157 nan 8.310 nan 0.000 0.461 67 K N 1.289 121.689 120.400 -0.001 0.000 2.466 67 K HA 0.111 4.431 4.320 -0.000 0.000 0.278 67 K C 0.330 176.941 176.600 0.018 0.000 1.048 67 K CA 0.617 56.909 56.287 0.007 0.000 1.088 67 K CB -0.047 32.457 32.500 0.006 0.000 0.884 67 K HN 0.879 nan 8.250 nan 0.000 0.478 68 R N 3.076 123.593 120.500 0.029 0.000 2.823 68 R HA -0.170 4.170 4.340 -0.000 0.000 0.294 68 R C -1.645 174.696 176.300 0.068 0.000 0.952 68 R CA 1.225 57.353 56.100 0.047 0.000 0.695 68 R CB -1.110 29.209 30.300 0.031 0.000 1.795 68 R HN 0.861 nan 8.270 nan 0.000 0.468 69 K N 2.128 122.586 120.400 0.096 0.000 2.062 69 K HA 0.084 4.404 4.320 -0.000 0.000 0.358 69 K C -1.150 175.506 176.600 0.093 0.000 1.782 69 K CA -0.437 55.920 56.287 0.117 0.000 1.027 69 K CB 0.252 32.787 32.500 0.059 0.000 1.386 69 K HN 0.444 nan 8.250 nan 0.000 0.436 70 R N 2.274 122.865 120.500 0.151 0.000 2.661 70 R HA 0.363 4.703 4.340 -0.000 0.000 0.429 70 R C -1.364 174.767 176.300 -0.282 0.000 1.044 70 R CA -0.145 55.923 56.100 -0.052 0.000 1.065 70 R CB 0.448 30.678 30.300 -0.115 0.000 1.377 70 R HN 0.153 nan 8.270 nan 0.000 0.600 71 F N -0.597 119.382 119.950 0.048 0.000 2.596 71 F HA 0.522 5.049 4.527 -0.000 0.000 0.311 71 F C 0.096 175.911 175.800 0.026 0.000 1.116 71 F CA -0.815 57.192 58.000 0.011 0.000 0.957 71 F CB 1.871 40.856 39.000 -0.024 0.000 1.250 71 F HN -0.241 nan 8.300 nan 0.000 0.444 72 R N 1.024 121.627 120.500 0.172 0.000 2.732 72 R HA 0.726 5.066 4.340 -0.000 0.000 0.278 72 R C -1.332 174.979 176.300 0.018 0.000 0.976 72 R CA -1.221 54.940 56.100 0.102 0.000 0.963 72 R CB 2.136 32.483 30.300 0.077 0.000 1.150 72 R HN 0.355 nan 8.270 nan 0.000 0.478 73 V N 4.395 124.263 119.914 -0.076 0.000 2.352 73 V HA -0.008 4.112 4.120 -0.000 0.000 0.253 73 V C 1.699 177.704 176.094 -0.149 0.000 1.083 73 V CA 0.226 62.371 62.300 -0.259 0.000 0.993 73 V CB 0.030 31.474 31.823 -0.632 0.000 1.111 73 V HN 0.768 nan 8.190 nan 0.000 0.490 74 L N 4.909 126.077 121.223 -0.091 0.000 1.943 74 L HA -0.047 4.293 4.340 -0.000 0.000 0.215 74 L C 1.360 178.241 176.870 0.017 0.000 1.074 74 L CA 1.792 56.619 54.840 -0.022 0.000 0.759 74 L CB 0.142 42.190 42.059 -0.018 0.000 0.888 74 L HN 0.820 nan 8.230 nan 0.000 0.433 75 R N -1.374 119.126 120.500 -0.000 0.000 2.734 75 R HA 0.418 4.758 4.340 -0.000 0.000 0.271 75 R C -1.424 174.932 176.300 0.093 0.000 1.021 75 R CA -0.900 55.253 56.100 0.089 0.000 0.893 75 R CB 1.125 31.461 30.300 0.060 0.000 1.244 75 R HN 0.138 nan 8.270 nan 0.000 0.464 76 L N 2.214 123.566 121.223 0.215 0.000 2.350 76 L HA 0.324 4.664 4.340 -0.000 0.000 0.275 76 L C -0.047 176.875 176.870 0.087 0.000 1.099 76 L CA -0.477 54.488 54.840 0.209 0.000 0.808 76 L CB 1.690 43.905 42.059 0.259 0.000 1.149 76 L HN 0.701 nan 8.230 nan 0.000 0.442 77 V N 2.598 122.545 119.914 0.055 0.000 2.635 77 V HA 0.130 4.250 4.120 -0.000 0.000 0.233 77 V C -0.020 176.090 176.094 0.028 0.000 1.097 77 V CA 0.541 62.858 62.300 0.028 0.000 1.134 77 V CB -0.070 31.758 31.823 0.009 0.000 0.841 77 V HN 0.909 nan 8.190 nan 0.000 0.496 78 E N -0.068 120.148 120.200 0.028 0.000 2.275 78 E HA 0.532 4.882 4.350 -0.000 0.000 0.270 78 E C -0.740 175.878 176.600 0.030 0.000 0.882 78 E CA -0.322 56.093 56.400 0.024 0.000 0.758 78 E CB 1.953 31.662 29.700 0.015 0.000 1.195 78 E HN 0.102 nan 8.360 nan 0.000 0.419 79 S N 2.562 118.279 115.700 0.028 0.000 2.600 79 S HA 0.521 4.991 4.470 -0.000 0.000 0.265 79 S C 0.732 175.346 174.600 0.023 0.000 1.325 79 S CA 0.520 58.738 58.200 0.030 0.000 1.002 79 S CB 0.189 63.400 63.200 0.018 0.000 0.921 79 S HN 1.181 nan 8.310 nan 0.000 0.554 80 G N 1.801 110.615 108.800 0.024 0.000 3.674 80 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.325 80 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.325 80 G C -0.230 174.680 174.900 0.017 0.000 0.648 80 G CA 0.653 45.765 45.100 0.020 0.000 1.284 80 G HN 1.501 nan 8.290 nan 0.000 0.529 81 R N 0.857 121.368 120.500 0.017 0.000 2.146 81 R HA 0.013 4.353 4.340 -0.000 0.000 0.186 81 R C 0.713 177.024 176.300 0.018 0.000 0.978 81 R CA -0.513 55.596 56.100 0.015 0.000 0.728 81 R CB -1.238 29.070 30.300 0.013 0.000 1.446 81 R HN 0.344 nan 8.270 nan 0.000 0.294 82 M N 1.183 120.795 119.600 0.019 0.000 2.446 82 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 82 M C 1.544 177.858 176.300 0.024 0.000 1.066 82 M CA 1.667 56.982 55.300 0.024 0.000 1.087 82 M CB -0.983 31.630 32.600 0.021 0.000 1.406 82 M HN 0.649 nan 8.290 nan 0.000 0.459 83 D N 0.796 121.206 120.400 0.018 0.000 2.172 83 D HA -0.235 4.405 4.640 -0.000 0.000 0.196 83 D C 1.980 178.293 176.300 0.022 0.000 0.999 83 D CA 1.474 55.484 54.000 0.016 0.000 0.856 83 D CB -0.775 40.032 40.800 0.012 0.000 0.934 83 D HN 0.392 nan 8.370 nan 0.000 0.453 84 L N 0.206 121.444 121.223 0.025 0.000 2.102 84 L HA -0.079 4.261 4.340 -0.000 0.000 0.202 84 L C 2.899 179.805 176.870 0.059 0.000 1.076 84 L CA 0.451 55.310 54.840 0.032 0.000 0.761 84 L CB -0.222 41.849 42.059 0.020 0.000 0.921 84 L HN -0.078 nan 8.230 nan 0.000 0.444 85 V N -0.400 119.551 119.914 0.062 0.000 2.469 85 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 85 V C 2.504 178.665 176.094 0.112 0.000 1.064 85 V CA 1.421 63.786 62.300 0.108 0.000 1.066 85 V CB -0.605 31.268 31.823 0.084 0.000 0.667 85 V HN 0.411 nan 8.190 nan 0.000 0.461 86 E N 0.735 120.969 120.200 0.057 0.000 2.031 86 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 86 E C 2.230 178.839 176.600 0.015 0.000 0.994 86 E CA 1.315 57.729 56.400 0.024 0.000 0.800 86 E CB -0.330 29.377 29.700 0.012 0.000 0.752 86 E HN 0.610 nan 8.360 nan 0.000 0.447 87 K N 0.012 120.432 120.400 0.033 0.000 2.015 87 K HA -0.237 4.083 4.320 -0.000 0.000 0.216 87 K C 2.282 178.901 176.600 0.032 0.000 1.052 87 K CA 1.862 58.165 56.287 0.026 0.000 0.937 87 K CB -0.579 31.946 32.500 0.042 0.000 0.719 87 K HN 0.103 nan 8.250 nan 0.000 0.446 88 Y N 1.975 122.247 120.300 -0.046 0.000 2.030 88 Y HA -0.280 4.270 4.550 -0.000 0.000 0.274 88 Y C 1.913 177.758 175.900 -0.092 0.000 1.153 88 Y CA 1.570 59.632 58.100 -0.064 0.000 1.115 88 Y CB -0.658 37.775 38.460 -0.045 0.000 0.969 88 Y HN -0.017 nan 8.280 nan 0.000 0.488 89 L N -0.231 120.841 121.223 -0.251 0.000 1.990 89 L HA -0.312 4.028 4.340 -0.000 0.000 0.213 89 L C 2.616 179.306 176.870 -0.299 0.000 1.072 89 L CA 2.082 56.716 54.840 -0.343 0.000 0.755 89 L CB -0.820 41.167 42.059 -0.119 0.000 0.889 89 L HN 0.335 nan 8.230 nan 0.000 0.432 90 I N -0.707 119.756 120.570 -0.179 0.000 2.151 90 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 90 I C 2.875 178.873 176.117 -0.197 0.000 1.080 90 I CA 1.326 62.539 61.300 -0.145 0.000 1.339 90 I CB -0.429 37.523 38.000 -0.081 0.000 1.039 90 I HN 0.294 nan 8.210 nan 0.000 0.409 91 R N 0.826 121.181 120.500 -0.241 0.000 2.096 91 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 91 R C 2.488 178.422 176.300 -0.611 0.000 1.127 91 R CA 1.348 57.267 56.100 -0.301 0.000 0.968 91 R CB -0.183 29.974 30.300 -0.237 0.000 0.861 91 R HN 0.294 nan 8.270 nan 0.000 0.440 92 R N 0.358 120.447 120.500 -0.685 0.000 2.073 92 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 92 R C 2.164 178.215 176.300 -0.416 0.000 1.120 92 R CA 1.559 57.190 56.100 -0.781 0.000 0.967 92 R CB -0.182 29.725 30.300 -0.655 0.000 0.862 92 R HN 0.308 nan 8.270 nan 0.000 0.436 93 Q N 0.089 119.721 119.800 -0.280 0.000 2.297 93 Q HA -0.152 4.188 4.340 -0.000 0.000 0.208 93 Q C 1.212 177.170 176.000 -0.069 0.000 0.981 93 Q CA 1.387 57.107 55.803 -0.139 0.000 0.876 93 Q CB 0.104 28.771 28.738 -0.117 0.000 0.921 93 Q HN 0.346 nan 8.270 nan 0.000 0.446 94 N N -0.737 117.918 118.700 -0.074 0.000 2.250 94 N HA -0.118 4.622 4.740 -0.000 0.000 0.181 94 N C 1.307 176.919 175.510 0.170 0.000 1.017 94 N CA 0.820 53.894 53.050 0.038 0.000 0.866 94 N CB -0.352 38.168 38.487 0.055 0.000 0.985 94 N HN 0.287 nan 8.380 nan 0.000 0.429 95 Y N 2.109 122.385 120.300 -0.040 0.000 2.139 95 Y HA -0.191 4.359 4.550 -0.000 0.000 0.282 95 Y C 2.514 178.399 175.900 -0.025 0.000 1.179 95 Y CA 0.890 58.972 58.100 -0.031 0.000 1.161 95 Y CB -1.069 37.370 38.460 -0.035 0.000 0.970 95 Y HN 0.202 nan 8.280 nan 0.000 0.511 96 Q N 0.939 120.827 119.800 0.147 0.000 2.449 96 Q HA -0.152 4.188 4.340 -0.000 0.000 0.214 96 Q C 1.908 177.936 176.000 0.046 0.000 0.986 96 Q CA 1.588 57.432 55.803 0.069 0.000 0.893 96 Q CB -0.123 28.636 28.738 0.035 0.000 0.940 96 Q HN 0.633 nan 8.270 nan 0.000 0.477 97 S N 0.536 116.268 115.700 0.054 0.000 2.338 97 S HA -0.046 4.424 4.470 -0.000 0.000 0.197 97 S C 0.982 175.595 174.600 0.022 0.000 0.990 97 S CA 0.292 58.511 58.200 0.032 0.000 0.920 97 S CB -0.928 62.292 63.200 0.032 0.000 0.903 97 S HN 0.320 nan 8.310 nan 0.000 0.542 98 L N 2.924 124.161 121.223 0.022 0.000 2.843 98 L HA 0.355 4.695 4.340 -0.000 0.000 0.296 98 L C 0.534 177.393 176.870 -0.017 0.000 1.228 98 L CA 0.494 55.334 54.840 -0.000 0.000 1.188 98 L CB -1.422 40.633 42.059 -0.006 0.000 1.475 98 L HN 0.614 nan 8.230 nan 0.000 0.433 99 S N 0.738 116.431 115.700 -0.012 0.000 5.461 99 S HA 0.282 4.752 4.470 -0.000 0.000 0.132 99 S C 0.991 175.584 174.600 -0.012 0.000 1.056 99 S CA -0.443 57.746 58.200 -0.017 0.000 1.361 99 S CB 0.354 63.547 63.200 -0.012 0.000 2.077 99 S HN 0.402 nan 8.310 nan 0.000 0.692 100 K N -0.122 120.274 120.400 -0.007 0.000 2.477 100 K HA 0.448 4.768 4.320 -0.000 0.000 0.208 100 K C 1.048 177.646 176.600 -0.003 0.000 1.117 100 K CA -0.274 56.010 56.287 -0.005 0.000 1.039 100 K CB 0.798 33.296 32.500 -0.004 0.000 0.937 100 K HN 0.097 nan 8.250 nan 0.000 0.570 101 R N -0.485 120.014 120.500 -0.001 0.000 3.815 101 R HA 0.354 4.694 4.340 -0.000 0.000 0.133 101 R C 0.414 176.715 176.300 0.001 0.000 1.740 101 R CA 1.035 57.135 56.100 0.000 0.000 1.270 101 R CB 0.565 30.867 30.300 0.002 0.000 1.340 101 R HN 0.226 nan 8.270 nan 0.000 0.449 102 G N -0.961 107.842 108.800 0.004 0.000 2.343 102 G HA2 0.320 4.280 3.960 -0.000 0.000 0.465 102 G HA3 0.320 4.280 3.960 -0.000 0.000 0.465 102 G C -1.077 173.828 174.900 0.009 0.000 1.282 102 G CA -0.383 44.721 45.100 0.007 0.000 0.996 102 G HN 0.647 nan 8.290 nan 0.000 0.521 103 G N -0.552 108.254 108.800 0.010 0.000 2.658 103 G HA2 0.670 4.630 3.960 -0.000 0.000 0.301 103 G HA3 0.670 4.630 3.960 -0.000 0.000 0.301 103 G C -0.375 174.528 174.900 0.006 0.000 1.481 103 G CA 0.397 45.502 45.100 0.008 0.000 0.931 103 G HN 1.296 nan 8.290 nan 0.000 0.573 104 K N -1.087 119.314 120.400 0.002 0.000 2.175 104 K HA 0.099 4.419 4.320 -0.000 0.000 0.532 104 K C 0.469 177.069 176.600 0.000 0.000 1.566 104 K CA 1.682 57.969 56.287 -0.000 0.000 1.179 104 K CB -0.863 31.635 32.500 -0.004 0.000 1.714 104 K HN 2.496 nan 8.250 nan 0.000 0.795 105 A N 0.000 122.819 122.820 -0.002 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 105 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486