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 1ynr_1_B DATA FIRST_RESID 1 DATA SEQUENCE NEQLAKQKGC MACHDLKAKK VGPAYADVAK KYAGRKDAVD YLAGKIKKGG DATA SEQUENCE SGVWGSVPMP PQNVTDAEAK QLAQWILSI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 174.623 175.510 -1.479 0.000 1.280 1 N CA 0.000 52.575 53.050 -0.792 0.000 0.885 1 N CB 0.000 38.233 38.487 -0.424 0.000 1.341 2 E N 0.007 119.157 120.200 -1.749 0.000 2.072 2 E HA -0.263 4.087 4.350 0.000 0.000 0.191 2 E C 1.508 177.698 176.600 -0.683 0.000 0.985 2 E CA 1.591 57.117 56.400 -1.456 0.000 0.801 2 E CB 0.010 29.328 29.700 -0.636 0.000 0.750 2 E HN 0.496 nan 8.360 nan 0.000 0.452 3 Q N 1.009 120.538 119.800 -0.451 0.000 2.112 3 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 3 Q C 2.153 178.002 176.000 -0.252 0.000 0.987 3 Q CA 1.419 57.063 55.803 -0.266 0.000 0.858 3 Q CB -0.557 28.066 28.738 -0.192 0.000 0.905 3 Q HN 0.426 nan 8.270 nan 0.000 0.420 4 L N -0.758 120.282 121.223 -0.305 0.000 2.046 4 L HA -0.180 4.160 4.340 0.000 0.000 0.208 4 L C 2.020 178.770 176.870 -0.199 0.000 1.077 4 L CA 1.380 56.088 54.840 -0.220 0.000 0.747 4 L CB -0.602 41.334 42.059 -0.205 0.000 0.896 4 L HN 0.328 nan 8.230 nan 0.000 0.432 5 A N -0.094 122.538 122.820 -0.312 0.000 1.883 5 A HA -0.305 4.015 4.320 0.000 0.000 0.217 5 A C 2.343 179.891 177.584 -0.060 0.000 1.186 5 A CA 2.179 54.115 52.037 -0.168 0.000 0.624 5 A CB -0.521 18.312 19.000 -0.277 0.000 0.822 5 A HN 0.397 nan 8.150 nan 0.000 0.444 6 K N -0.850 119.486 120.400 -0.107 0.000 2.026 6 K HA -0.214 4.106 4.320 0.000 0.000 0.208 6 K C 2.409 178.989 176.600 -0.034 0.000 1.048 6 K CA 1.650 57.913 56.287 -0.040 0.000 0.929 6 K CB -0.198 32.266 32.500 -0.061 0.000 0.713 6 K HN 0.649 nan 8.250 nan 0.000 0.439 7 Q N 0.330 120.092 119.800 -0.063 0.000 2.135 7 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 7 Q C 0.977 176.961 176.000 -0.026 0.000 0.981 7 Q CA 1.368 57.143 55.803 -0.046 0.000 0.856 7 Q CB 0.247 28.948 28.738 -0.063 0.000 0.902 7 Q HN 0.048 nan 8.270 nan 0.000 0.425 8 K N -1.001 119.387 120.400 -0.021 0.000 2.417 8 K HA 0.099 4.419 4.320 0.000 0.000 0.196 8 K C 0.852 177.468 176.600 0.026 0.000 1.023 8 K CA 0.735 57.023 56.287 0.001 0.000 1.122 8 K CB 0.754 33.254 32.500 0.001 0.000 0.850 8 K HN 0.434 nan 8.250 nan 0.000 0.521 9 G N 0.845 109.664 108.800 0.032 0.000 2.159 9 G HA2 -0.316 3.644 3.960 0.000 0.000 0.256 9 G HA3 -0.316 3.644 3.960 0.000 0.000 0.256 9 G C 1.178 176.133 174.900 0.091 0.000 0.977 9 G CA 0.390 45.519 45.100 0.049 0.000 0.652 9 G HN 0.333 nan 8.290 nan 0.000 0.531 10 C N -0.256 119.125 119.300 0.135 0.000 2.422 10 C HA 0.076 4.536 4.460 0.000 0.000 0.279 10 C C 2.733 177.893 174.990 0.284 0.000 1.305 10 C CA 1.667 60.832 59.018 0.245 0.000 1.757 10 C CB -0.770 27.158 27.740 0.313 0.000 1.962 10 C HN 0.541 nan 8.230 nan 0.000 0.499 11 M N 1.407 121.145 119.600 0.230 0.000 2.476 11 M HA 0.060 4.540 4.480 0.000 0.000 0.262 11 M C 2.268 178.620 176.300 0.086 0.000 1.079 11 M CA 1.040 56.458 55.300 0.197 0.000 1.104 11 M CB -0.802 31.902 32.600 0.173 0.000 1.409 11 M HN 0.375 nan 8.290 nan 0.000 0.467 12 A N -1.354 121.504 122.820 0.063 0.000 1.940 12 A HA -0.198 4.122 4.320 0.000 0.000 0.219 12 A C 2.160 179.723 177.584 -0.035 0.000 1.176 12 A CA 2.020 54.065 52.037 0.013 0.000 0.631 12 A CB -0.957 18.050 19.000 0.012 0.000 0.814 12 A HN 0.591 nan 8.150 nan 0.000 0.446 13 C N -1.855 117.408 119.300 -0.062 0.000 3.230 13 C HA 0.331 4.791 4.460 0.000 0.000 0.300 13 C C 0.396 175.119 174.990 -0.444 0.000 1.292 13 C CA -0.622 58.257 59.018 -0.232 0.000 1.707 13 C CB -0.769 26.802 27.740 -0.283 0.000 2.181 13 C HN 0.532 nan 8.230 nan 0.000 0.655 14 H N 0.896 119.849 119.070 -0.194 0.000 2.609 14 H HA 0.386 4.942 4.556 0.000 0.000 0.344 14 H C -1.439 173.626 175.328 -0.438 0.000 1.040 14 H CA -0.099 55.671 56.048 -0.463 0.000 1.216 14 H CB 1.783 31.041 29.762 -0.839 0.000 1.529 14 H HN 0.251 nan 8.280 nan 0.000 0.519 15 D N 1.591 121.830 120.400 -0.267 0.000 2.326 15 D HA 0.209 4.849 4.640 0.000 0.000 0.251 15 D C 1.308 177.529 176.300 -0.133 0.000 1.023 15 D CA -0.625 53.308 54.000 -0.112 0.000 0.966 15 D CB 1.553 42.321 40.800 -0.054 0.000 1.156 15 D HN 0.362 nan 8.370 nan 0.000 0.494 16 L N 0.970 122.275 121.223 0.136 0.000 2.083 16 L HA -0.083 4.257 4.340 0.000 0.000 0.209 16 L C 1.757 178.658 176.870 0.052 0.000 1.083 16 L CA 1.020 55.987 54.840 0.211 0.000 0.752 16 L CB -0.305 41.877 42.059 0.204 0.000 0.899 16 L HN 0.407 nan 8.230 nan 0.000 0.433 17 K N -1.134 119.276 120.400 0.017 0.000 2.462 17 K HA 0.312 4.632 4.320 0.000 0.000 0.201 17 K C 0.596 177.179 176.600 -0.027 0.000 1.268 17 K CA 0.419 56.703 56.287 -0.004 0.000 0.933 17 K CB 0.600 33.108 32.500 0.012 0.000 1.162 17 K HN 0.085 nan 8.250 nan 0.000 0.527 18 A N 2.091 124.891 122.820 -0.033 0.000 2.286 18 A HA 0.310 4.630 4.320 0.000 0.000 0.286 18 A C -0.041 177.498 177.584 -0.074 0.000 1.097 18 A CA -0.285 51.727 52.037 -0.041 0.000 0.821 18 A CB 0.600 19.583 19.000 -0.028 0.000 1.076 18 A HN -0.044 nan 8.150 nan 0.000 0.490 19 K N 1.208 121.569 120.400 -0.065 0.000 2.262 19 K HA 0.228 4.548 4.320 0.000 0.000 0.282 19 K C -0.031 176.515 176.600 -0.090 0.000 1.066 19 K CA -0.121 56.114 56.287 -0.087 0.000 0.901 19 K CB 0.595 33.061 32.500 -0.056 0.000 1.089 19 K HN 0.812 nan 8.250 nan 0.000 0.476 20 K N 1.988 122.309 120.400 -0.132 0.000 2.409 20 K HA 0.094 4.414 4.320 0.000 0.000 0.237 20 K C 1.534 178.054 176.600 -0.134 0.000 1.083 20 K CA 0.007 56.222 56.287 -0.120 0.000 0.914 20 K CB 0.007 32.429 32.500 -0.128 0.000 1.300 20 K HN 0.234 nan 8.250 nan 0.000 0.454 21 V N 0.839 120.631 119.914 -0.203 0.000 2.870 21 V HA 0.151 4.271 4.120 0.000 0.000 0.232 21 V C 1.226 177.170 176.094 -0.249 0.000 1.161 21 V CA 0.666 62.850 62.300 -0.194 0.000 1.204 21 V CB 0.208 31.918 31.823 -0.189 0.000 1.003 21 V HN 0.467 nan 8.190 nan 0.000 0.499 22 G N 1.408 109.922 108.800 -0.478 0.000 2.557 22 G HA2 0.478 4.438 3.960 0.000 0.000 0.292 22 G HA3 0.478 4.438 3.960 0.000 0.000 0.292 22 G C -2.650 172.009 174.900 -0.403 0.000 1.237 22 G CA -1.063 43.737 45.100 -0.500 0.000 0.978 22 G HN 0.250 nan 8.290 nan 0.000 0.498 23 P HA 0.236 nan 4.420 nan 0.000 0.269 23 P C 0.111 177.211 177.300 -0.334 0.000 1.209 23 P CA -0.009 62.771 63.100 -0.534 0.000 0.776 23 P CB 0.666 31.504 31.700 -1.437 0.000 0.876 24 A N 2.825 125.471 122.820 -0.289 0.000 2.565 24 A HA -0.051 4.269 4.320 0.000 0.000 0.237 24 A C 0.956 178.404 177.584 -0.226 0.000 1.053 24 A CA 0.187 52.084 52.037 -0.233 0.000 0.755 24 A CB -0.819 18.103 19.000 -0.130 0.000 0.980 24 A HN 0.591 nan 8.150 nan 0.000 0.506 25 Y N 2.111 122.333 120.300 -0.130 0.000 2.256 25 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 25 Y C 2.561 178.341 175.900 -0.199 0.000 1.155 25 Y CA 1.454 59.418 58.100 -0.226 0.000 1.203 25 Y CB -0.354 37.902 38.460 -0.339 0.000 0.980 25 Y HN 0.734 nan 8.280 nan 0.000 0.530 26 A N 0.206 123.026 122.820 0.000 0.000 1.972 26 A HA -0.197 4.123 4.320 0.000 0.000 0.219 26 A C 1.742 179.327 177.584 0.002 0.000 1.169 26 A CA 2.006 54.032 52.037 -0.018 0.000 0.635 26 A CB -0.519 18.476 19.000 -0.009 0.000 0.810 26 A HN 0.353 nan 8.150 nan 0.000 0.446 27 D N -0.365 120.027 120.400 -0.014 0.000 2.149 27 D HA -0.063 4.577 4.640 0.000 0.000 0.201 27 D C 2.109 178.506 176.300 0.163 0.000 0.972 27 D CA 1.276 55.306 54.000 0.051 0.000 0.835 27 D CB -0.341 40.452 40.800 -0.013 0.000 0.966 27 D HN 0.227 nan 8.370 nan 0.000 0.476 28 V N 1.701 121.641 119.914 0.043 0.000 2.295 28 V HA -0.247 3.873 4.120 0.000 0.000 0.246 28 V C 2.598 178.872 176.094 0.299 0.000 1.049 28 V CA 1.831 64.301 62.300 0.284 0.000 1.024 28 V CB -0.891 31.025 31.823 0.156 0.000 0.648 28 V HN 0.166 nan 8.190 nan 0.000 0.447 29 A N -0.317 122.583 122.820 0.133 0.000 1.908 29 A HA -0.266 4.054 4.320 0.000 0.000 0.218 29 A C 2.322 179.959 177.584 0.087 0.000 1.181 29 A CA 2.111 54.199 52.037 0.086 0.000 0.627 29 A CB -0.477 18.515 19.000 -0.013 0.000 0.818 29 A HN 0.537 nan 8.150 nan 0.000 0.445 30 K N -0.574 119.870 120.400 0.073 0.000 2.057 30 K HA -0.170 4.150 4.320 0.000 0.000 0.207 30 K C 2.236 178.840 176.600 0.007 0.000 1.049 30 K CA 1.637 57.949 56.287 0.042 0.000 0.931 30 K CB -0.167 32.361 32.500 0.046 0.000 0.714 30 K HN 0.530 nan 8.250 nan 0.000 0.440 31 K N -0.035 120.360 120.400 -0.008 0.000 2.057 31 K HA -0.150 4.170 4.320 0.000 0.000 0.206 31 K C 1.386 177.770 176.600 -0.361 0.000 1.050 31 K CA 1.529 57.652 56.287 -0.273 0.000 0.935 31 K CB 0.082 32.281 32.500 -0.501 0.000 0.715 31 K HN 0.181 nan 8.250 nan 0.000 0.439 32 Y N -0.499 119.852 120.300 0.085 0.000 2.444 32 Y HA 0.360 4.910 4.550 -0.000 0.000 0.252 32 Y C 0.535 176.456 175.900 0.036 0.000 1.091 32 Y CA -0.439 57.694 58.100 0.056 0.000 1.276 32 Y CB 0.538 39.063 38.460 0.110 0.000 1.170 32 Y HN -0.020 nan 8.280 nan 0.000 0.517 33 A N 0.785 123.702 122.820 0.163 0.000 2.546 33 A HA 0.385 4.705 4.320 0.000 0.000 0.243 33 A C 1.609 179.232 177.584 0.066 0.000 1.063 33 A CA 1.059 53.155 52.037 0.098 0.000 0.757 33 A CB -0.803 18.232 19.000 0.058 0.000 0.991 33 A HN 0.933 nan 8.150 nan 0.000 0.503 34 G N 1.651 110.485 108.800 0.057 0.000 2.199 34 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 34 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 34 G C 0.355 175.279 174.900 0.040 0.000 0.982 34 G CA 0.371 45.494 45.100 0.038 0.000 0.632 34 G HN 0.842 nan 8.290 nan 0.000 0.529 35 R N 0.641 121.179 120.500 0.062 0.000 2.441 35 R HA 0.538 4.878 4.340 0.000 0.000 0.284 35 R C 0.566 176.893 176.300 0.046 0.000 1.070 35 R CA -1.202 54.931 56.100 0.055 0.000 1.047 35 R CB 0.563 30.915 30.300 0.087 0.000 1.016 35 R HN 0.437 nan 8.270 nan 0.000 0.477 36 K N 2.323 122.738 120.400 0.026 0.000 2.472 36 K HA -0.094 4.226 4.320 0.000 0.000 0.280 36 K C -0.529 176.088 176.600 0.027 0.000 1.028 36 K CA 0.489 56.789 56.287 0.022 0.000 1.045 36 K CB 0.175 32.682 32.500 0.012 0.000 0.902 36 K HN 0.524 nan 8.250 nan 0.000 0.478 37 D N 2.134 122.555 120.400 0.035 0.000 2.870 37 D HA -0.242 4.398 4.640 0.000 0.000 0.228 37 D C 0.643 176.982 176.300 0.066 0.000 1.147 37 D CA 1.006 55.033 54.000 0.045 0.000 0.757 37 D CB -1.363 39.465 40.800 0.046 0.000 1.091 37 D HN 0.648 nan 8.370 nan 0.000 0.429 38 A N -0.178 122.680 122.820 0.064 0.000 1.908 38 A HA -0.141 4.179 4.320 0.000 0.000 0.218 38 A C 2.441 180.063 177.584 0.065 0.000 1.181 38 A CA 1.820 53.902 52.037 0.075 0.000 0.627 38 A CB -0.278 18.787 19.000 0.109 0.000 0.818 38 A HN 0.276 nan 8.150 nan 0.000 0.445 39 V N 0.567 120.510 119.914 0.049 0.000 2.261 39 V HA -0.257 3.863 4.120 0.000 0.000 0.246 39 V C 2.250 178.355 176.094 0.019 0.000 1.047 39 V CA 2.385 64.702 62.300 0.029 0.000 1.015 39 V CB -0.833 31.006 31.823 0.027 0.000 0.642 39 V HN 0.499 nan 8.190 nan 0.000 0.446 40 D N -1.211 119.209 120.400 0.033 0.000 2.117 40 D HA -0.198 4.442 4.640 0.000 0.000 0.197 40 D C 1.894 178.205 176.300 0.019 0.000 0.987 40 D CA 1.612 55.626 54.000 0.024 0.000 0.829 40 D CB -0.382 40.438 40.800 0.033 0.000 0.961 40 D HN 0.568 nan 8.370 nan 0.000 0.460 41 Y N 1.552 121.814 120.300 -0.063 0.000 2.053 41 Y HA -0.232 4.318 4.550 0.000 0.000 0.277 41 Y C 2.233 178.064 175.900 -0.115 0.000 1.159 41 Y CA 1.606 59.650 58.100 -0.093 0.000 1.125 41 Y CB -0.610 37.767 38.460 -0.138 0.000 0.969 41 Y HN -0.077 nan 8.280 nan 0.000 0.492 42 L N -0.230 120.858 121.223 -0.226 0.000 2.083 42 L HA -0.231 4.109 4.340 0.000 0.000 0.209 42 L C 2.797 179.539 176.870 -0.212 0.000 1.083 42 L CA 1.095 55.760 54.840 -0.291 0.000 0.752 42 L CB -1.062 40.922 42.059 -0.125 0.000 0.899 42 L HN 0.418 nan 8.230 nan 0.000 0.433 43 A N 0.444 123.188 122.820 -0.127 0.000 1.908 43 A HA -0.161 4.159 4.320 0.000 0.000 0.218 43 A C 2.412 179.931 177.584 -0.108 0.000 1.181 43 A CA 1.850 53.836 52.037 -0.084 0.000 0.627 43 A CB -1.263 17.710 19.000 -0.045 0.000 0.818 43 A HN 0.447 nan 8.150 nan 0.000 0.445 44 G N -0.305 108.405 108.800 -0.150 0.000 2.418 44 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 44 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 44 G C 1.590 176.386 174.900 -0.173 0.000 1.158 44 G CA 1.117 46.130 45.100 -0.145 0.000 0.771 44 G HN 0.414 nan 8.290 nan 0.000 0.545 45 K N 0.426 120.653 120.400 -0.288 0.000 2.097 45 K HA 0.092 4.412 4.320 0.000 0.000 0.205 45 K C 2.405 178.944 176.600 -0.101 0.000 1.050 45 K CA 0.505 56.658 56.287 -0.223 0.000 0.938 45 K CB -0.510 31.789 32.500 -0.336 0.000 0.718 45 K HN 0.420 nan 8.250 nan 0.000 0.442 46 I N 0.938 121.452 120.570 -0.093 0.000 2.286 46 I HA -0.262 3.908 4.170 0.000 0.000 0.248 46 I C 2.590 178.697 176.117 -0.016 0.000 1.115 46 I CA 1.248 62.529 61.300 -0.032 0.000 1.392 46 I CB -0.126 37.858 38.000 -0.026 0.000 1.065 46 I HN 0.161 nan 8.210 nan 0.000 0.418 47 K N 1.108 121.488 120.400 -0.033 0.000 2.098 47 K HA -0.079 4.241 4.320 0.000 0.000 0.203 47 K C 1.964 178.556 176.600 -0.014 0.000 1.051 47 K CA 1.070 57.345 56.287 -0.019 0.000 0.957 47 K CB 0.187 32.673 32.500 -0.023 0.000 0.738 47 K HN 0.134 nan 8.250 nan 0.000 0.447 48 K N -0.186 120.199 120.400 -0.025 0.000 2.356 48 K HA 0.105 4.425 4.320 0.000 0.000 0.195 48 K C 0.590 177.188 176.600 -0.004 0.000 1.037 48 K CA 0.388 56.666 56.287 -0.016 0.000 1.014 48 K CB 0.666 33.150 32.500 -0.025 0.000 0.815 48 K HN 0.393 nan 8.250 nan 0.000 0.507 49 G N 0.545 109.344 108.800 -0.002 0.000 2.698 49 G HA2 -0.006 3.954 3.960 0.000 0.000 0.233 49 G HA3 -0.006 3.954 3.960 0.000 0.000 0.233 49 G C 0.027 174.940 174.900 0.023 0.000 1.352 49 G CA -0.672 44.441 45.100 0.021 0.000 0.879 49 G HN 0.580 nan 8.290 nan 0.000 0.567 50 G N -2.493 106.336 108.800 0.048 0.000 2.320 50 G HA2 0.718 4.678 3.960 0.000 0.000 0.297 50 G HA3 0.718 4.678 3.960 0.000 0.000 0.297 50 G C -0.723 174.230 174.900 0.088 0.000 1.344 50 G CA 0.864 46.001 45.100 0.063 0.000 0.851 50 G HN 2.153 nan 8.290 nan 0.000 0.567 51 S N -2.078 113.679 115.700 0.094 0.000 2.618 51 S HA 0.749 5.219 4.470 0.000 0.000 0.277 51 S C 0.868 175.532 174.600 0.106 0.000 1.138 51 S CA 1.142 59.401 58.200 0.100 0.000 0.844 51 S CB 1.218 64.459 63.200 0.068 0.000 1.127 51 S HN 2.796 nan 8.310 nan 0.000 0.474 52 G N 0.605 109.469 108.800 0.107 0.000 2.195 52 G HA2 -0.232 3.728 3.960 0.000 0.000 0.246 52 G HA3 -0.232 3.728 3.960 0.000 0.000 0.246 52 G C 0.722 175.661 174.900 0.065 0.000 0.984 52 G CA 0.469 45.615 45.100 0.077 0.000 0.633 52 G HN 0.906 nan 8.290 nan 0.000 0.525 53 V N -1.480 118.498 119.914 0.106 0.000 2.446 53 V HA 0.129 4.249 4.120 0.000 0.000 0.244 53 V C 1.987 177.970 176.094 -0.185 0.000 1.039 53 V CA 2.257 64.548 62.300 -0.015 0.000 1.045 53 V CB -0.350 31.530 31.823 0.095 0.000 0.681 53 V HN 0.518 nan 8.190 nan 0.000 0.459 54 W N -0.420 120.925 121.300 0.075 0.000 2.998 54 W HA 0.600 5.260 4.660 0.000 0.000 0.336 54 W C 0.885 177.422 176.519 0.031 0.000 1.112 54 W CA 0.762 58.139 57.345 0.054 0.000 1.682 54 W CB 0.761 30.262 29.460 0.069 0.000 1.065 54 W HN 0.317 nan 8.180 nan 0.000 0.570 55 G N -1.014 107.907 108.800 0.201 0.000 2.333 55 G HA2 0.129 4.089 3.960 0.000 0.000 0.288 55 G HA3 0.129 4.089 3.960 0.000 0.000 0.288 55 G C -0.118 174.840 174.900 0.098 0.000 1.286 55 G CA -0.156 45.020 45.100 0.128 0.000 0.865 55 G HN -0.298 nan 8.290 nan 0.000 0.506 56 S N -0.932 114.810 115.700 0.069 0.000 2.540 56 S HA 0.296 4.766 4.470 0.000 0.000 0.218 56 S C 0.599 175.228 174.600 0.048 0.000 0.977 56 S CA 0.066 58.298 58.200 0.053 0.000 0.918 56 S CB 0.536 63.758 63.200 0.036 0.000 0.806 56 S HN 0.609 nan 8.310 nan 0.000 0.496 57 V N 4.637 124.581 119.914 0.051 0.000 2.432 57 V HA 0.289 4.409 4.120 0.000 0.000 0.271 57 V C -2.345 173.776 176.094 0.045 0.000 1.046 57 V CA -1.889 60.431 62.300 0.034 0.000 0.945 57 V CB 0.601 32.433 31.823 0.016 0.000 0.992 57 V HN 0.135 nan 8.190 nan 0.000 0.471 58 P HA 0.299 nan 4.420 nan 0.000 0.278 58 P C -0.446 176.876 177.300 0.037 0.000 1.238 58 P CA -0.566 62.562 63.100 0.046 0.000 0.794 58 P CB 0.586 32.308 31.700 0.036 0.000 0.955 59 M N 4.495 124.128 119.600 0.054 0.000 2.146 59 M HA 0.361 4.841 4.480 0.000 0.000 0.357 59 M C -2.473 173.852 176.300 0.042 0.000 1.261 59 M CA -2.065 53.265 55.300 0.051 0.000 1.106 59 M CB 0.996 33.648 32.600 0.088 0.000 1.612 59 M HN 0.146 nan 8.290 nan 0.000 0.470 60 P HA 0.361 nan 4.420 nan 0.000 0.274 60 P C -2.701 174.615 177.300 0.027 0.000 1.246 60 P CA -1.002 62.113 63.100 0.025 0.000 0.795 60 P CB -0.432 31.279 31.700 0.019 0.000 1.006 61 P HA 0.103 nan 4.420 nan 0.000 0.269 61 P C -0.633 176.677 177.300 0.017 0.000 1.215 61 P CA 0.284 63.392 63.100 0.015 0.000 0.780 61 P CB 0.322 32.028 31.700 0.009 0.000 0.898 62 Q N 1.353 121.162 119.800 0.016 0.000 2.377 62 Q HA 0.278 4.618 4.340 0.000 0.000 0.271 62 Q C -0.337 175.670 176.000 0.011 0.000 1.077 62 Q CA -0.698 55.116 55.803 0.019 0.000 0.820 62 Q CB 1.144 29.899 28.738 0.028 0.000 1.347 62 Q HN 0.258 nan 8.270 nan 0.000 0.444 63 N N 1.379 120.085 118.700 0.010 0.000 3.127 63 N HA 0.100 4.840 4.740 0.000 0.000 0.317 63 N C -0.569 174.942 175.510 0.002 0.000 1.242 63 N CA 0.180 53.233 53.050 0.004 0.000 1.203 63 N CB -0.191 38.298 38.487 0.003 0.000 1.462 63 N HN 0.331 nan 8.380 nan 0.000 0.546 64 V N -1.885 118.029 119.914 0.001 0.000 2.769 64 V HA 0.681 4.801 4.120 0.000 0.000 0.312 64 V C 0.692 176.782 176.094 -0.006 0.000 1.061 64 V CA -1.023 61.275 62.300 -0.003 0.000 0.931 64 V CB 1.435 33.258 31.823 -0.001 0.000 1.010 64 V HN 0.281 nan 8.190 nan 0.000 0.433 65 T N -0.525 114.024 114.554 -0.009 0.000 2.788 65 T HA 0.268 4.618 4.350 0.000 0.000 0.280 65 T C 0.652 175.346 174.700 -0.010 0.000 0.984 65 T CA 0.259 62.353 62.100 -0.009 0.000 0.972 65 T CB 0.870 69.732 68.868 -0.010 0.000 1.039 65 T HN 0.709 nan 8.240 nan 0.000 0.530 66 D N 0.829 121.224 120.400 -0.010 0.000 2.133 66 D HA -0.084 4.556 4.640 0.000 0.000 0.195 66 D C 2.324 178.619 176.300 -0.009 0.000 0.997 66 D CA 1.859 55.853 54.000 -0.011 0.000 0.840 66 D CB -0.819 39.976 40.800 -0.009 0.000 0.947 66 D HN 0.740 nan 8.370 nan 0.000 0.452 67 A N 0.758 123.573 122.820 -0.008 0.000 1.898 67 A HA -0.183 4.137 4.320 0.000 0.000 0.216 67 A C 2.090 179.668 177.584 -0.009 0.000 1.181 67 A CA 1.434 53.466 52.037 -0.008 0.000 0.620 67 A CB -0.484 18.511 19.000 -0.008 0.000 0.819 67 A HN 0.197 nan 8.150 nan 0.000 0.442 68 E N -0.198 119.994 120.200 -0.012 0.000 2.051 68 E HA -0.125 4.225 4.350 0.000 0.000 0.192 68 E C 2.331 178.926 176.600 -0.008 0.000 0.991 68 E CA 0.996 57.387 56.400 -0.015 0.000 0.799 68 E CB -0.301 29.388 29.700 -0.018 0.000 0.748 68 E HN 0.609 nan 8.360 nan 0.000 0.449 69 A N 1.572 124.387 122.820 -0.008 0.000 1.908 69 A HA -0.263 4.057 4.320 0.000 0.000 0.218 69 A C 2.054 179.636 177.584 -0.003 0.000 1.181 69 A CA 1.800 53.833 52.037 -0.008 0.000 0.627 69 A CB -0.398 18.590 19.000 -0.019 0.000 0.818 69 A HN 0.080 nan 8.150 nan 0.000 0.445 70 K N -0.865 119.533 120.400 -0.002 0.000 2.026 70 K HA -0.176 4.144 4.320 0.000 0.000 0.208 70 K C 2.257 178.870 176.600 0.020 0.000 1.048 70 K CA 1.449 57.739 56.287 0.005 0.000 0.929 70 K CB -0.155 32.347 32.500 0.003 0.000 0.713 70 K HN 0.441 nan 8.250 nan 0.000 0.439 71 Q N 0.517 120.328 119.800 0.017 0.000 2.084 71 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 71 Q C 2.265 178.308 176.000 0.071 0.000 0.978 71 Q CA 1.357 57.177 55.803 0.029 0.000 0.844 71 Q CB -0.183 28.553 28.738 -0.003 0.000 0.898 71 Q HN 0.385 nan 8.270 nan 0.000 0.426 72 L N 0.039 121.299 121.223 0.062 0.000 2.056 72 L HA -0.121 4.219 4.340 0.000 0.000 0.207 72 L C 2.518 179.467 176.870 0.131 0.000 1.078 72 L CA 0.971 55.887 54.840 0.127 0.000 0.749 72 L CB -0.626 41.479 42.059 0.078 0.000 0.901 72 L HN 0.108 nan 8.230 nan 0.000 0.433 73 A N -0.363 122.491 122.820 0.057 0.000 1.883 73 A HA -0.269 4.051 4.320 0.000 0.000 0.217 73 A C 2.240 179.844 177.584 0.034 0.000 1.186 73 A CA 1.699 53.751 52.037 0.025 0.000 0.624 73 A CB -0.521 18.480 19.000 0.001 0.000 0.822 73 A HN 0.462 nan 8.150 nan 0.000 0.444 74 Q N -2.025 117.810 119.800 0.057 0.000 2.061 74 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 74 Q C 1.947 177.997 176.000 0.083 0.000 0.984 74 Q CA 1.848 57.687 55.803 0.060 0.000 0.846 74 Q CB -0.316 28.461 28.738 0.064 0.000 0.902 74 Q HN 0.902 nan 8.270 nan 0.000 0.421 75 W N 1.399 122.660 121.300 -0.066 0.000 2.354 75 W HA -0.183 4.477 4.660 0.000 0.000 0.315 75 W C 1.640 178.097 176.519 -0.104 0.000 1.206 75 W CA 1.367 58.657 57.345 -0.093 0.000 1.290 75 W CB -0.481 28.899 29.460 -0.133 0.000 1.152 75 W HN 0.019 nan 8.180 nan 0.000 0.489 76 I N 0.698 121.031 120.570 -0.395 0.000 2.151 76 I HA -0.380 3.790 4.170 0.000 0.000 0.243 76 I C 2.426 178.343 176.117 -0.333 0.000 1.080 76 I CA 1.776 62.724 61.300 -0.587 0.000 1.339 76 I CB -0.848 36.979 38.000 -0.288 0.000 1.039 76 I HN -0.003 nan 8.210 nan 0.000 0.409 77 L N 0.344 121.481 121.223 -0.143 0.000 2.456 77 L HA -0.127 4.213 4.340 0.000 0.000 0.224 77 L C 2.361 179.186 176.870 -0.075 0.000 1.148 77 L CA 1.078 55.887 54.840 -0.052 0.000 0.825 77 L CB -0.482 41.585 42.059 0.014 0.000 0.937 77 L HN 0.367 nan 8.230 nan 0.000 0.450 78 S N -1.220 114.398 115.700 -0.136 0.000 2.575 78 S HA 0.205 4.675 4.470 0.000 0.000 0.215 78 S C 0.809 175.330 174.600 -0.132 0.000 0.966 78 S CA -0.419 57.724 58.200 -0.096 0.000 0.911 78 S CB -0.225 62.947 63.200 -0.047 0.000 0.780 78 S HN 0.207 nan 8.310 nan 0.000 0.514 79 I N 0.000 120.438 120.570 -0.219 0.000 2.984 79 I HA 0.000 4.170 4.170 0.000 0.000 0.288 79 I CA 0.000 61.191 61.300 -0.182 0.000 1.566 79 I CB 0.000 37.831 38.000 -0.281 0.000 1.214 79 I HN 0.000 nan 8.210 nan 0.000 0.494