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 1zvv_1_J DATA FIRST_RESID 1 DATA SEQUENCE MVQQKVEVRL KTGLQARPAA LFVQEANRFT SDIFLEKDGK KVNAKXIMGL DATA SEQUENCE MSLAISTGTE ITLIAQGEDE QEALEKLAAY VQEE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 V N 2.489 122.403 119.914 0.001 0.000 2.953 2 V HA 0.648 4.768 4.120 -0.000 0.000 0.304 2 V C -0.188 175.915 176.094 0.014 0.000 1.073 2 V CA -0.266 62.034 62.300 -0.001 0.000 1.064 2 V CB 1.489 33.303 31.823 -0.015 0.000 1.047 2 V HN 0.903 nan 8.190 nan 0.000 0.478 3 Q N 1.206 121.015 119.800 0.015 0.000 2.590 3 Q HA 0.680 5.020 4.340 -0.000 0.000 0.295 3 Q C -1.405 174.610 176.000 0.024 0.000 0.973 3 Q CA -0.700 55.119 55.803 0.026 0.000 0.768 3 Q CB 2.645 31.394 28.738 0.019 0.000 1.479 3 Q HN 0.858 nan 8.270 nan 0.000 0.419 4 Q N 0.590 120.409 119.800 0.032 0.000 2.804 4 Q HA 0.383 4.723 4.340 -0.000 0.000 0.302 4 Q C -2.119 173.900 176.000 0.031 0.000 0.885 4 Q CA -0.691 55.129 55.803 0.029 0.000 0.759 4 Q CB 2.084 30.842 28.738 0.033 0.000 1.465 4 Q HN 0.490 nan 8.270 nan 0.000 0.432 5 K N 1.721 122.137 120.400 0.026 0.000 2.579 5 K HA 0.541 4.861 4.320 -0.000 0.000 0.250 5 K C -1.554 175.060 176.600 0.023 0.000 0.952 5 K CA -0.388 55.913 56.287 0.023 0.000 0.857 5 K CB 1.558 34.068 32.500 0.016 0.000 1.123 5 K HN 0.383 nan 8.250 nan 0.000 0.433 6 V N 1.605 121.534 119.914 0.025 0.000 2.919 6 V HA 0.444 4.564 4.120 -0.000 0.000 0.316 6 V C 0.313 176.415 176.094 0.013 0.000 1.077 6 V CA -1.008 61.307 62.300 0.024 0.000 0.977 6 V CB 1.725 33.570 31.823 0.038 0.000 1.039 6 V HN 0.755 nan 8.190 nan 0.000 0.441 7 E N 1.293 121.500 120.200 0.012 0.000 3.601 7 E HA 0.571 4.921 4.350 -0.000 0.000 0.273 7 E C -0.787 175.813 176.600 0.000 0.000 1.368 7 E CA -0.273 56.129 56.400 0.004 0.000 1.286 7 E CB 1.515 31.218 29.700 0.004 0.000 1.383 7 E HN 0.565 nan 8.360 nan 0.000 0.746 8 V N 2.049 121.959 119.914 -0.006 0.000 3.020 8 V HA 0.286 4.406 4.120 -0.000 0.000 0.275 8 V C -0.321 175.764 176.094 -0.014 0.000 0.868 8 V CA -0.266 62.027 62.300 -0.012 0.000 1.087 8 V CB 0.136 31.942 31.823 -0.029 0.000 0.954 8 V HN 0.692 nan 8.190 nan 0.000 0.495 9 R N 2.603 123.097 120.500 -0.010 0.000 2.421 9 R HA 0.080 4.420 4.340 -0.000 0.000 0.208 9 R C 0.606 176.891 176.300 -0.026 0.000 1.103 9 R CA 0.478 56.569 56.100 -0.016 0.000 1.065 9 R CB -0.258 30.033 30.300 -0.013 0.000 0.839 9 R HN 0.570 nan 8.270 nan 0.000 0.480 10 L N 1.236 122.441 121.223 -0.030 0.000 2.456 10 L HA -0.038 4.302 4.340 -0.000 0.000 0.272 10 L C 1.476 178.329 176.870 -0.029 0.000 1.189 10 L CA 0.079 54.895 54.840 -0.039 0.000 0.846 10 L CB 0.561 42.598 42.059 -0.037 0.000 1.111 10 L HN 0.062 nan 8.230 nan 0.000 0.475 11 K N 1.121 121.503 120.400 -0.030 0.000 2.103 11 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 11 K C 1.560 178.151 176.600 -0.015 0.000 1.052 11 K CA 1.284 57.558 56.287 -0.021 0.000 0.945 11 K CB -0.063 32.424 32.500 -0.021 0.000 0.722 11 K HN 0.663 nan 8.250 nan 0.000 0.443 12 T N -0.098 114.447 114.554 -0.014 0.000 3.057 12 T HA 0.169 4.519 4.350 -0.000 0.000 0.254 12 T C 0.945 175.640 174.700 -0.007 0.000 1.094 12 T CA 0.584 62.680 62.100 -0.007 0.000 1.088 12 T CB 0.391 69.259 68.868 0.000 0.000 0.934 12 T HN 0.522 nan 8.240 nan 0.000 0.497 13 G N 1.667 110.459 108.800 -0.012 0.000 2.488 13 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.237 13 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.237 13 G C -0.403 174.488 174.900 -0.016 0.000 1.209 13 G CA -0.534 44.554 45.100 -0.019 0.000 0.929 13 G HN 0.395 nan 8.290 nan 0.000 0.578 14 L N 1.806 123.007 121.223 -0.036 0.000 2.828 14 L HA 0.460 4.800 4.340 -0.000 0.000 0.233 14 L C 0.752 177.615 176.870 -0.013 0.000 1.250 14 L CA -0.034 54.776 54.840 -0.050 0.000 1.125 14 L CB 0.201 42.169 42.059 -0.151 0.000 1.432 14 L HN 0.594 nan 8.230 nan 0.000 0.444 15 Q N -0.169 119.639 119.800 0.014 0.000 3.177 15 Q HA 0.737 5.077 4.340 -0.000 0.000 0.339 15 Q C 0.533 176.554 176.000 0.035 0.000 0.912 15 Q CA -0.508 55.308 55.803 0.021 0.000 0.818 15 Q CB 1.344 30.089 28.738 0.011 0.000 1.448 15 Q HN 0.321 nan 8.270 nan 0.000 0.489 16 A N 0.565 123.402 122.820 0.029 0.000 5.835 16 A HA -0.357 3.963 4.320 -0.000 0.000 0.405 16 A C 1.064 178.675 177.584 0.045 0.000 1.759 16 A CA 2.044 54.099 52.037 0.031 0.000 1.132 16 A CB -1.065 17.949 19.000 0.024 0.000 1.382 16 A HN 0.793 nan 8.150 nan 0.000 0.498 17 R N 0.451 120.977 120.500 0.043 0.000 2.117 17 R HA -0.069 4.271 4.340 -0.000 0.000 0.243 17 R C -0.716 175.638 176.300 0.091 0.000 1.143 17 R CA 2.547 58.680 56.100 0.056 0.000 0.968 17 R CB -1.608 28.718 30.300 0.044 0.000 0.863 17 R HN 0.609 nan 8.270 nan 0.000 0.444 18 P HA -0.162 nan 4.420 nan 0.000 0.216 18 P C 0.756 178.193 177.300 0.228 0.000 1.153 18 P CA 2.124 65.319 63.100 0.158 0.000 0.858 18 P CB -0.160 31.595 31.700 0.092 0.000 0.789 19 A N 0.260 123.165 122.820 0.142 0.000 1.834 19 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 19 A C 2.375 180.068 177.584 0.181 0.000 1.203 19 A CA 2.424 54.545 52.037 0.139 0.000 0.621 19 A CB -1.761 17.286 19.000 0.079 0.000 0.841 19 A HN 0.179 nan 8.150 nan 0.000 0.446 20 A N -0.905 121.986 122.820 0.118 0.000 2.032 20 A HA -0.089 4.231 4.320 -0.000 0.000 0.221 20 A C 2.104 179.732 177.584 0.073 0.000 1.165 20 A CA 1.693 53.780 52.037 0.083 0.000 0.645 20 A CB -0.595 18.437 19.000 0.053 0.000 0.807 20 A HN 0.495 nan 8.150 nan 0.000 0.453 21 L N -2.357 118.942 121.223 0.128 0.000 2.341 21 L HA 0.002 4.342 4.340 -0.000 0.000 0.214 21 L C 2.252 179.130 176.870 0.013 0.000 1.115 21 L CA 0.601 55.508 54.840 0.113 0.000 0.820 21 L CB -0.296 41.889 42.059 0.211 0.000 0.944 21 L HN 0.531 nan 8.230 nan 0.000 0.452 22 F N 0.298 120.139 119.950 -0.183 0.000 2.075 22 F HA -0.186 4.341 4.527 0.000 0.000 0.297 22 F C 2.156 177.769 175.800 -0.311 0.000 1.113 22 F CA 1.689 59.349 58.000 -0.566 0.000 1.218 22 F CB -0.402 38.373 39.000 -0.376 0.000 0.984 22 F HN -0.228 nan 8.300 nan 0.000 0.472 23 V N 0.607 120.394 119.914 -0.211 0.000 2.407 23 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 23 V C 2.439 178.380 176.094 -0.254 0.000 1.055 23 V CA 1.964 64.105 62.300 -0.265 0.000 1.049 23 V CB -0.848 30.939 31.823 -0.059 0.000 0.662 23 V HN 0.395 nan 8.190 nan 0.000 0.455 24 Q N -0.410 119.286 119.800 -0.173 0.000 2.291 24 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 24 Q C 2.263 178.128 176.000 -0.225 0.000 0.970 24 Q CA 1.211 56.921 55.803 -0.154 0.000 0.876 24 Q CB -0.007 28.679 28.738 -0.086 0.000 0.935 24 Q HN 0.667 nan 8.270 nan 0.000 0.455 25 E N 0.246 120.270 120.200 -0.294 0.000 2.170 25 E HA 0.009 4.359 4.350 -0.000 0.000 0.191 25 E C 1.588 177.920 176.600 -0.447 0.000 0.981 25 E CA 0.958 57.152 56.400 -0.343 0.000 0.830 25 E CB -0.023 29.481 29.700 -0.327 0.000 0.775 25 E HN 0.254 nan 8.360 nan 0.000 0.470 26 A N 0.984 123.511 122.820 -0.489 0.000 1.841 26 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 26 A C 2.030 179.455 177.584 -0.264 0.000 1.195 26 A CA 1.414 53.236 52.037 -0.358 0.000 0.611 26 A CB -0.805 17.901 19.000 -0.490 0.000 0.835 26 A HN 0.270 nan 8.150 nan 0.000 0.443 27 N N -0.153 118.389 118.700 -0.264 0.000 2.314 27 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 27 N C 1.419 176.787 175.510 -0.236 0.000 1.007 27 N CA 1.038 53.968 53.050 -0.199 0.000 0.883 27 N CB -0.307 38.081 38.487 -0.166 0.000 0.969 27 N HN 0.442 nan 8.380 nan 0.000 0.441 28 R N -0.491 119.761 120.500 -0.413 0.000 2.366 28 R HA 0.036 4.376 4.340 -0.000 0.000 0.201 28 R C -0.347 175.628 176.300 -0.542 0.000 1.057 28 R CA 0.307 56.117 56.100 -0.484 0.000 1.086 28 R CB 0.018 29.962 30.300 -0.592 0.000 0.914 28 R HN -0.000 nan 8.270 nan 0.000 0.476 29 F N -2.333 117.559 119.950 -0.096 0.000 2.575 29 F HA 0.198 4.725 4.527 -0.000 0.000 0.330 29 F C 1.642 177.398 175.800 -0.074 0.000 1.056 29 F CA -1.180 56.771 58.000 -0.081 0.000 0.964 29 F CB 1.487 40.430 39.000 -0.095 0.000 1.258 29 F HN -0.176 nan 8.300 nan 0.000 0.484 30 T N -3.711 110.956 114.554 0.188 0.000 3.023 30 T HA 0.102 4.452 4.350 -0.000 0.000 0.249 30 T C 0.509 175.234 174.700 0.042 0.000 1.050 30 T CA 0.076 62.220 62.100 0.074 0.000 1.088 30 T CB -0.369 68.531 68.868 0.052 0.000 0.946 30 T HN 0.302 nan 8.240 nan 0.000 0.480 31 S N 2.987 118.706 115.700 0.031 0.000 2.549 31 S HA 0.255 4.725 4.470 -0.000 0.000 0.283 31 S C -0.516 174.068 174.600 -0.027 0.000 1.320 31 S CA -0.637 57.554 58.200 -0.015 0.000 1.058 31 S CB 0.301 63.451 63.200 -0.084 0.000 0.882 31 S HN 0.359 nan 8.310 nan 0.000 0.498 32 D N 1.998 122.392 120.400 -0.010 0.000 2.383 32 D HA 0.342 4.982 4.640 -0.000 0.000 0.252 32 D C 0.070 176.276 176.300 -0.157 0.000 1.166 32 D CA 0.301 54.249 54.000 -0.086 0.000 0.879 32 D CB 0.297 41.142 40.800 0.075 0.000 1.164 32 D HN 0.359 nan 8.370 nan 0.000 0.462 33 I N 1.842 122.148 120.570 -0.439 0.000 2.740 33 I HA 0.499 4.669 4.170 -0.000 0.000 0.303 33 I C -0.285 175.381 176.117 -0.751 0.000 1.044 33 I CA -0.811 60.289 61.300 -0.333 0.000 1.064 33 I CB 1.235 39.129 38.000 -0.178 0.000 1.249 33 I HN 0.184 nan 8.210 nan 0.000 0.433 34 F N 3.351 123.327 119.950 0.043 0.000 2.849 34 F HA 0.755 5.282 4.527 -0.000 0.000 0.341 34 F C -0.793 175.062 175.800 0.092 0.000 1.185 34 F CA -0.872 57.163 58.000 0.058 0.000 1.007 34 F CB 1.683 40.705 39.000 0.036 0.000 1.454 34 F HN 0.194 nan 8.300 nan 0.000 0.518 35 L N 1.206 122.612 121.223 0.304 0.000 2.847 35 L HA 0.343 4.683 4.340 -0.000 0.000 0.261 35 L C -1.887 175.068 176.870 0.142 0.000 0.926 35 L CA -0.256 54.699 54.840 0.191 0.000 1.010 35 L CB 1.582 43.747 42.059 0.177 0.000 1.538 35 L HN 0.810 nan 8.230 nan 0.000 0.465 36 E N 3.921 124.179 120.200 0.098 0.000 2.244 36 E HA 0.530 4.880 4.350 -0.000 0.000 0.266 36 E C -1.434 175.188 176.600 0.036 0.000 0.914 36 E CA -1.150 55.288 56.400 0.063 0.000 0.794 36 E CB 2.824 32.551 29.700 0.045 0.000 1.210 36 E HN 0.375 nan 8.360 nan 0.000 0.414 37 K N 1.990 122.405 120.400 0.026 0.000 2.545 37 K HA 0.156 4.476 4.320 -0.000 0.000 0.252 37 K C -1.254 175.353 176.600 0.011 0.000 0.948 37 K CA -0.545 55.750 56.287 0.013 0.000 0.827 37 K CB 0.814 33.319 32.500 0.008 0.000 1.128 37 K HN 0.533 nan 8.250 nan 0.000 0.429 38 D N 3.698 124.102 120.400 0.007 0.000 2.755 38 D HA -0.226 4.414 4.640 -0.000 0.000 0.227 38 D C 0.687 176.990 176.300 0.005 0.000 1.211 38 D CA 2.260 56.263 54.000 0.005 0.000 0.663 38 D CB -0.871 39.931 40.800 0.003 0.000 0.983 38 D HN 1.064 nan 8.370 nan 0.000 0.407 39 G N -0.138 108.665 108.800 0.005 0.000 3.662 39 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.251 39 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.251 39 G C -0.366 174.538 174.900 0.006 0.000 1.815 39 G CA -0.180 44.922 45.100 0.003 0.000 1.373 39 G HN 0.526 nan 8.290 nan 0.000 0.571 40 K N 2.125 122.531 120.400 0.011 0.000 2.473 40 K HA 0.276 4.596 4.320 -0.000 0.000 0.277 40 K C 0.192 176.810 176.600 0.030 0.000 1.052 40 K CA 0.666 56.964 56.287 0.018 0.000 1.114 40 K CB 0.818 33.331 32.500 0.021 0.000 0.869 40 K HN 0.631 nan 8.250 nan 0.000 0.481 41 K N 2.379 122.800 120.400 0.035 0.000 2.166 41 K HA 0.458 4.778 4.320 -0.000 0.000 0.245 41 K C -0.504 176.162 176.600 0.110 0.000 0.967 41 K CA -0.823 55.503 56.287 0.065 0.000 0.863 41 K CB 1.488 34.002 32.500 0.024 0.000 1.107 41 K HN 0.561 nan 8.250 nan 0.000 0.436 42 V N -1.002 119.023 119.914 0.184 0.000 3.112 42 V HA 0.483 4.603 4.120 -0.000 0.000 0.310 42 V C -1.221 175.053 176.094 0.300 0.000 1.364 42 V CA -1.253 61.168 62.300 0.202 0.000 1.058 42 V CB 1.514 33.411 31.823 0.123 0.000 1.079 42 V HN 0.877 nan 8.190 nan 0.000 0.463 43 N N 1.039 119.835 118.700 0.161 0.000 2.422 43 N HA 0.506 5.246 4.740 -0.000 0.000 0.264 43 N C 0.297 175.779 175.510 -0.046 0.000 1.063 43 N CA 0.259 53.286 53.050 -0.039 0.000 0.959 43 N CB 1.690 40.148 38.487 -0.048 0.000 1.087 43 N HN 1.154 nan 8.380 nan 0.000 0.483 44 A N 3.703 126.452 122.820 -0.118 0.000 2.503 44 A HA 0.178 4.498 4.320 -0.000 0.000 0.263 44 A C 0.630 178.136 177.584 -0.131 0.000 1.360 44 A CA 0.127 52.175 52.037 0.017 0.000 0.969 44 A CB -0.264 18.801 19.000 0.108 0.000 1.000 44 A HN 0.675 nan 8.150 nan 0.000 0.530 48 M N -0.017 119.595 119.600 0.020 0.000 2.160 48 M HA 0.086 4.566 4.480 -0.000 0.000 0.264 48 M C 2.102 178.420 176.300 0.030 0.000 1.073 48 M CA 2.142 57.456 55.300 0.023 0.000 1.142 48 M CB -0.479 32.132 32.600 0.018 0.000 1.358 48 M HN 0.380 nan 8.290 nan 0.000 0.422 49 G N 0.427 109.249 108.800 0.035 0.000 2.414 49 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 49 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 49 G C 1.476 176.405 174.900 0.050 0.000 1.188 49 G CA 0.417 45.544 45.100 0.045 0.000 0.783 49 G HN 0.360 nan 8.290 nan 0.000 0.537 50 L N -0.104 121.155 121.223 0.060 0.000 1.997 50 L HA -0.065 4.275 4.340 -0.000 0.000 0.216 50 L C 2.695 179.593 176.870 0.047 0.000 1.074 50 L CA 1.604 56.487 54.840 0.070 0.000 0.763 50 L CB -0.103 42.023 42.059 0.112 0.000 0.890 50 L HN 0.221 nan 8.230 nan 0.000 0.434 51 M N -1.164 118.461 119.600 0.043 0.000 2.747 51 M HA -0.099 4.381 4.480 -0.000 0.000 0.221 51 M C 1.687 178.001 176.300 0.024 0.000 1.107 51 M CA 0.409 55.727 55.300 0.031 0.000 1.031 51 M CB 0.030 32.648 32.600 0.031 0.000 1.727 51 M HN 0.258 nan 8.290 nan 0.000 0.517 52 S N -0.380 115.336 115.700 0.026 0.000 2.497 52 S HA 0.095 4.565 4.470 -0.000 0.000 0.218 52 S C 1.446 176.057 174.600 0.018 0.000 1.023 52 S CA 0.146 58.359 58.200 0.022 0.000 0.913 52 S CB 0.338 63.554 63.200 0.026 0.000 0.800 52 S HN 0.391 nan 8.310 nan 0.000 0.505 53 L N 1.579 122.813 121.223 0.018 0.000 2.307 53 L HA 0.413 4.753 4.340 -0.000 0.000 0.211 53 L C 1.691 178.563 176.870 0.002 0.000 1.099 53 L CA 1.148 55.994 54.840 0.011 0.000 0.816 53 L CB -1.976 40.089 42.059 0.011 0.000 0.952 53 L HN 0.439 nan 8.230 nan 0.000 0.455 54 A N 0.649 123.469 122.820 0.001 0.000 2.704 54 A HA -0.238 4.082 4.320 -0.000 0.000 0.299 54 A C 0.738 178.314 177.584 -0.012 0.000 1.507 54 A CA 0.223 52.258 52.037 -0.003 0.000 0.776 54 A CB -2.551 16.450 19.000 0.001 0.000 1.027 54 A HN 0.390 nan 8.150 nan 0.000 0.475 55 I N 1.642 122.197 120.570 -0.024 0.000 3.136 55 I HA -0.054 4.116 4.170 -0.000 0.000 0.298 55 I C 1.417 177.517 176.117 -0.027 0.000 1.232 55 I CA 0.864 62.145 61.300 -0.032 0.000 1.379 55 I CB -0.437 37.527 38.000 -0.060 0.000 1.411 55 I HN 0.729 nan 8.210 nan 0.000 0.532 56 S N 3.964 119.653 115.700 -0.018 0.000 2.641 56 S HA 0.193 4.663 4.470 -0.000 0.000 0.261 56 S C 0.327 174.916 174.600 -0.018 0.000 1.257 56 S CA -0.751 57.440 58.200 -0.015 0.000 0.983 56 S CB 1.455 64.650 63.200 -0.010 0.000 0.990 56 S HN 0.644 nan 8.310 nan 0.000 0.572 57 T N -0.820 113.725 114.554 -0.015 0.000 2.813 57 T HA 0.478 4.828 4.350 -0.000 0.000 0.297 57 T C 1.608 176.301 174.700 -0.013 0.000 1.036 57 T CA 1.005 63.095 62.100 -0.016 0.000 1.044 57 T CB -0.430 68.430 68.868 -0.014 0.000 0.993 57 T HN 1.851 nan 8.240 nan 0.000 0.535 58 G N 2.047 110.840 108.800 -0.012 0.000 2.435 58 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.245 58 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.245 58 G C 0.562 175.457 174.900 -0.008 0.000 1.073 58 G CA 0.655 45.749 45.100 -0.009 0.000 0.638 58 G HN 0.986 nan 8.290 nan 0.000 0.521 59 T N 1.827 116.374 114.554 -0.011 0.000 2.926 59 T HA 0.475 4.825 4.350 -0.000 0.000 0.307 59 T C 0.207 174.901 174.700 -0.010 0.000 1.059 59 T CA 0.505 62.599 62.100 -0.010 0.000 1.122 59 T CB 1.250 70.110 68.868 -0.012 0.000 0.972 59 T HN 0.475 nan 8.240 nan 0.000 0.545 60 E N 2.069 122.265 120.200 -0.006 0.000 2.195 60 E HA 0.587 4.937 4.350 -0.000 0.000 0.271 60 E C -0.115 176.484 176.600 -0.002 0.000 0.923 60 E CA -0.776 55.622 56.400 -0.003 0.000 0.790 60 E CB 1.246 30.946 29.700 0.001 0.000 1.155 60 E HN 0.470 nan 8.360 nan 0.000 0.402 61 I N -1.489 119.081 120.570 0.000 0.000 3.191 61 I HA 0.532 4.702 4.170 -0.000 0.000 0.313 61 I C -0.919 175.209 176.117 0.019 0.000 1.193 61 I CA -0.725 60.578 61.300 0.006 0.000 0.968 61 I CB 1.898 39.897 38.000 -0.002 0.000 1.262 61 I HN 0.304 nan 8.210 nan 0.000 0.456 62 T N 5.137 119.709 114.554 0.029 0.000 2.767 62 T HA 0.633 4.983 4.350 -0.000 0.000 0.284 62 T C -0.225 174.516 174.700 0.069 0.000 0.973 62 T CA -0.358 61.767 62.100 0.041 0.000 0.996 62 T CB 1.035 69.923 68.868 0.033 0.000 0.927 62 T HN 0.590 nan 8.240 nan 0.000 0.456 63 L N 2.924 124.196 121.223 0.081 0.000 2.319 63 L HA 0.754 5.094 4.340 -0.000 0.000 0.281 63 L C -0.855 176.085 176.870 0.116 0.000 1.005 63 L CA -0.512 54.402 54.840 0.122 0.000 0.828 63 L CB 0.453 42.599 42.059 0.144 0.000 1.227 63 L HN 0.517 nan 8.230 nan 0.000 0.415 64 I N 3.398 124.065 120.570 0.162 0.000 2.566 64 I HA 0.902 5.072 4.170 -0.000 0.000 0.303 64 I C 0.265 176.500 176.117 0.197 0.000 0.983 64 I CA -0.737 60.660 61.300 0.162 0.000 1.235 64 I CB 1.880 39.978 38.000 0.163 0.000 1.386 64 I HN 0.933 nan 8.210 nan 0.000 0.494 65 A N 4.763 127.661 122.820 0.130 0.000 2.488 65 A HA 0.650 4.970 4.320 -0.000 0.000 0.295 65 A C -1.153 176.467 177.584 0.060 0.000 1.045 65 A CA -0.483 51.601 52.037 0.079 0.000 0.703 65 A CB 1.842 20.824 19.000 -0.029 0.000 1.271 65 A HN 0.695 nan 8.150 nan 0.000 0.400 66 Q N 1.560 121.406 119.800 0.076 0.000 2.315 66 Q HA 0.657 4.997 4.340 -0.000 0.000 0.273 66 Q C -0.282 175.735 176.000 0.028 0.000 1.053 66 Q CA 0.146 55.982 55.803 0.055 0.000 0.817 66 Q CB 2.209 31.005 28.738 0.096 0.000 1.326 66 Q HN 2.471 nan 8.270 nan 0.000 0.423 67 G N 1.908 110.710 108.800 0.004 0.000 2.359 67 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.303 67 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.303 67 G C -0.177 174.710 174.900 -0.021 0.000 1.293 67 G CA -0.309 44.790 45.100 -0.003 0.000 0.964 67 G HN 0.515 nan 8.290 nan 0.000 0.531 68 E N 0.093 120.285 120.200 -0.014 0.000 2.035 68 E HA -0.176 4.174 4.350 -0.000 0.000 0.204 68 E C 1.715 178.291 176.600 -0.039 0.000 1.025 68 E CA 2.239 58.629 56.400 -0.016 0.000 0.835 68 E CB -0.294 29.406 29.700 -0.000 0.000 0.764 68 E HN 0.675 nan 8.360 nan 0.000 0.457 69 D N -0.299 120.062 120.400 -0.065 0.000 2.706 69 D HA 0.002 4.642 4.640 -0.000 0.000 0.236 69 D C 0.792 176.949 176.300 -0.238 0.000 1.231 69 D CA 0.109 54.031 54.000 -0.130 0.000 0.828 69 D CB -0.399 40.333 40.800 -0.114 0.000 1.015 69 D HN 0.303 nan 8.370 nan 0.000 0.484 70 E N -0.640 119.466 120.200 -0.156 0.000 2.333 70 E HA -0.361 3.989 4.350 -0.000 0.000 0.200 70 E C 1.600 178.103 176.600 -0.161 0.000 1.010 70 E CA 0.864 57.172 56.400 -0.152 0.000 0.841 70 E CB -0.048 29.611 29.700 -0.069 0.000 0.757 70 E HN 0.234 nan 8.360 nan 0.000 0.508 71 Q N 1.354 121.067 119.800 -0.144 0.000 1.990 71 Q HA -0.106 4.234 4.340 -0.000 0.000 0.195 71 Q C 1.708 177.618 176.000 -0.150 0.000 0.977 71 Q CA 1.903 57.639 55.803 -0.111 0.000 0.828 71 Q CB -0.133 28.564 28.738 -0.069 0.000 0.896 71 Q HN 0.277 nan 8.270 nan 0.000 0.447 72 E N 0.366 120.463 120.200 -0.172 0.000 2.219 72 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 72 E C 1.713 178.114 176.600 -0.331 0.000 0.998 72 E CA 1.228 57.531 56.400 -0.162 0.000 0.818 72 E CB -0.414 29.235 29.700 -0.084 0.000 0.741 72 E HN 0.463 nan 8.360 nan 0.000 0.477 73 A N 0.782 123.171 122.820 -0.720 0.000 1.877 73 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 73 A C 2.202 179.600 177.584 -0.309 0.000 1.186 73 A CA 1.399 52.800 52.037 -1.060 0.000 0.620 73 A CB -0.719 17.633 19.000 -1.079 0.000 0.822 73 A HN 0.325 nan 8.150 nan 0.000 0.443 74 L N -0.912 120.198 121.223 -0.188 0.000 2.109 74 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 74 L C 2.409 179.281 176.870 0.002 0.000 1.086 74 L CA 2.104 56.917 54.840 -0.045 0.000 0.760 74 L CB -0.300 41.742 42.059 -0.028 0.000 0.910 74 L HN 0.500 nan 8.230 nan 0.000 0.437 75 E N 0.494 120.680 120.200 -0.022 0.000 2.026 75 E HA -0.339 4.011 4.350 -0.000 0.000 0.206 75 E C 2.057 178.699 176.600 0.071 0.000 1.028 75 E CA 2.151 58.563 56.400 0.020 0.000 0.845 75 E CB -0.127 29.578 29.700 0.008 0.000 0.772 75 E HN 0.236 nan 8.360 nan 0.000 0.462 76 K N 0.248 120.707 120.400 0.099 0.000 1.965 76 K HA -0.109 4.211 4.320 -0.000 0.000 0.218 76 K C 2.170 178.891 176.600 0.201 0.000 1.048 76 K CA 1.931 58.320 56.287 0.169 0.000 0.960 76 K CB -0.923 31.729 32.500 0.255 0.000 0.732 76 K HN 0.236 nan 8.250 nan 0.000 0.444 77 L N 0.247 121.586 121.223 0.194 0.000 2.103 77 L HA -0.318 4.021 4.340 -0.000 0.000 0.215 77 L C 2.455 179.501 176.870 0.294 0.000 1.080 77 L CA 1.564 56.550 54.840 0.243 0.000 0.764 77 L CB -0.853 41.329 42.059 0.206 0.000 0.890 77 L HN 0.382 nan 8.230 nan 0.000 0.435 78 A N 0.060 122.996 122.820 0.193 0.000 1.835 78 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 78 A C 2.599 180.281 177.584 0.164 0.000 1.199 78 A CA 1.988 54.117 52.037 0.153 0.000 0.615 78 A CB -0.962 18.097 19.000 0.098 0.000 0.838 78 A HN 0.401 nan 8.150 nan 0.000 0.444 79 A N -1.260 121.651 122.820 0.152 0.000 1.884 79 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 79 A C 2.116 179.802 177.584 0.171 0.000 1.197 79 A CA 2.023 54.140 52.037 0.133 0.000 0.637 79 A CB -1.163 17.908 19.000 0.118 0.000 0.827 79 A HN 0.821 nan 8.150 nan 0.000 0.450 80 Y N 0.838 121.199 120.300 0.101 0.000 1.974 80 Y HA -0.302 4.248 4.550 -0.000 0.000 0.255 80 Y C 2.366 178.317 175.900 0.085 0.000 1.125 80 Y CA 2.784 60.952 58.100 0.113 0.000 1.085 80 Y CB -0.624 37.949 38.460 0.189 0.000 0.957 80 Y HN 0.079 nan 8.280 nan 0.000 0.484 81 V N 0.492 120.738 119.914 0.552 0.000 2.660 81 V HA -0.283 3.837 4.120 -0.000 0.000 0.257 81 V C 1.778 177.924 176.094 0.087 0.000 1.088 81 V CA 1.922 64.384 62.300 0.270 0.000 1.106 81 V CB -0.945 30.957 31.823 0.131 0.000 0.686 81 V HN 0.459 nan 8.190 nan 0.000 0.481 82 Q N 0.347 120.201 119.800 0.090 0.000 2.307 82 Q HA 0.016 4.356 4.340 -0.000 0.000 0.216 82 Q C 1.296 177.300 176.000 0.006 0.000 0.931 82 Q CA 0.393 56.222 55.803 0.042 0.000 0.953 82 Q CB -1.299 27.472 28.738 0.055 0.000 1.006 82 Q HN 0.747 nan 8.270 nan 0.000 0.472 83 E N -1.001 119.182 120.200 -0.029 0.000 3.449 83 E HA -0.317 4.033 4.350 -0.000 0.000 0.289 83 E C -0.473 176.089 176.600 -0.064 0.000 0.870 83 E CA 1.216 57.574 56.400 -0.070 0.000 0.946 83 E CB -0.166 29.506 29.700 -0.047 0.000 1.476 83 E HN 0.646 nan 8.360 nan 0.000 0.466 84 E N 0.000 120.183 120.200 -0.029 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 84 E CB 0.000 29.707 29.700 0.011 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440