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 1h64_1_W DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 3 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.598 176.600 -0.004 0.000 0.000 3 E CA 0.000 56.400 56.400 0.000 0.000 0.000 3 E CB 0.000 29.700 29.700 0.001 0.000 0.000 4 R N 2.071 122.569 120.500 -0.004 0.000 2.694 4 R HA 0.180 4.521 4.340 0.000 0.000 0.268 4 R C -1.864 174.426 176.300 -0.017 0.000 1.061 4 R CA -0.964 55.131 56.100 -0.009 0.000 1.133 4 R CB 0.161 30.456 30.300 -0.008 0.000 1.020 4 R HN 0.018 nan 8.270 nan 0.000 0.475 5 P HA -0.249 nan 4.420 nan 0.000 0.217 5 P C 0.985 178.249 177.300 -0.059 0.000 1.162 5 P CA 1.590 64.669 63.100 -0.034 0.000 0.901 5 P CB 0.050 31.734 31.700 -0.026 0.000 0.793 6 L N -1.117 120.075 121.223 -0.051 0.000 2.079 6 L HA -0.209 4.131 4.340 0.000 0.000 0.210 6 L C 2.064 178.903 176.870 -0.051 0.000 1.081 6 L CA 1.531 56.331 54.840 -0.068 0.000 0.752 6 L CB -1.101 40.946 42.059 -0.020 0.000 0.896 6 L HN -0.006 nan 8.230 nan 0.000 0.433 7 D N -0.121 120.270 120.400 -0.015 0.000 2.097 7 D HA -0.146 4.494 4.640 0.000 0.000 0.195 7 D C 2.372 178.688 176.300 0.026 0.000 0.989 7 D CA 1.238 55.255 54.000 0.027 0.000 0.827 7 D CB -0.302 40.508 40.800 0.017 0.000 0.966 7 D HN 0.101 nan 8.370 nan 0.000 0.456 8 V N 1.683 121.584 119.914 -0.021 0.000 2.295 8 V HA -0.215 3.905 4.120 0.000 0.000 0.246 8 V C 2.463 178.508 176.094 -0.082 0.000 1.049 8 V CA 1.011 63.288 62.300 -0.038 0.000 1.024 8 V CB -0.336 31.463 31.823 -0.040 0.000 0.648 8 V HN 0.166 nan 8.190 nan 0.000 0.447 9 I N 0.220 120.697 120.570 -0.156 0.000 2.264 9 I HA -0.255 3.915 4.170 0.000 0.000 0.248 9 I C 2.409 178.337 176.117 -0.315 0.000 1.111 9 I CA 2.146 63.269 61.300 -0.294 0.000 1.382 9 I CB -1.597 36.091 38.000 -0.520 0.000 1.060 9 I HN 0.472 nan 8.210 nan 0.000 0.418 10 H N 1.991 120.884 119.070 -0.295 0.000 2.321 10 H HA -0.082 4.474 4.556 0.000 0.000 0.300 10 H C 2.289 177.624 175.328 0.012 0.000 1.087 10 H CA 1.834 57.850 56.048 -0.053 0.000 1.319 10 H CB -0.046 29.745 29.762 0.049 0.000 1.379 10 H HN 0.187 nan 8.280 nan 0.000 0.501 11 R N -0.309 120.113 120.500 -0.131 0.000 2.241 11 R HA 0.005 4.346 4.340 0.000 0.000 0.224 11 R C 1.512 177.739 176.300 -0.120 0.000 1.101 11 R CA 1.108 57.121 56.100 -0.146 0.000 0.995 11 R CB 0.149 30.424 30.300 -0.042 0.000 0.870 11 R HN 0.208 nan 8.270 nan 0.000 0.463 12 S N 0.594 116.233 115.700 -0.102 0.000 2.605 12 S HA 0.169 4.639 4.470 0.000 0.000 0.217 12 S C 0.487 175.059 174.600 -0.046 0.000 0.958 12 S CA -0.257 57.905 58.200 -0.064 0.000 0.919 12 S CB 0.126 63.294 63.200 -0.053 0.000 0.780 12 S HN 0.171 nan 8.310 nan 0.000 0.507 13 L N 2.495 123.680 121.223 -0.063 0.000 2.540 13 L HA -0.003 4.338 4.340 0.000 0.000 0.276 13 L C 1.014 177.875 176.870 -0.016 0.000 1.212 13 L CA 0.425 55.258 54.840 -0.012 0.000 0.893 13 L CB -0.005 42.039 42.059 -0.024 0.000 1.138 13 L HN 0.228 nan 8.230 nan 0.000 0.491 14 D N 0.716 121.120 120.400 0.007 0.000 3.079 14 D HA -0.191 4.449 4.640 0.000 0.000 0.214 14 D C -0.164 176.137 176.300 0.002 0.000 1.145 14 D CA 1.457 55.460 54.000 0.005 0.000 0.958 14 D CB -0.184 40.615 40.800 -0.001 0.000 1.117 14 D HN 0.517 nan 8.370 nan 0.000 0.416 15 K N 0.343 120.742 120.400 -0.001 0.000 2.221 15 K HA 0.295 4.615 4.320 0.000 0.000 0.243 15 K C -0.451 176.153 176.600 0.008 0.000 0.968 15 K CA -0.911 55.375 56.287 -0.001 0.000 0.846 15 K CB 1.116 33.609 32.500 -0.011 0.000 1.141 15 K HN 0.102 nan 8.250 nan 0.000 0.434 16 D N 1.980 122.386 120.400 0.010 0.000 2.390 16 D HA 0.173 4.813 4.640 0.000 0.000 0.249 16 D C -0.823 175.488 176.300 0.018 0.000 1.144 16 D CA -0.081 53.931 54.000 0.019 0.000 0.880 16 D CB 0.992 41.803 40.800 0.019 0.000 1.182 16 D HN 0.288 nan 8.370 nan 0.000 0.451 17 V N 1.383 121.315 119.914 0.029 0.000 3.078 17 V HA 0.630 4.750 4.120 0.000 0.000 0.311 17 V C -1.280 174.843 176.094 0.049 0.000 1.138 17 V CA -1.117 61.201 62.300 0.029 0.000 1.007 17 V CB 1.861 33.696 31.823 0.021 0.000 1.045 17 V HN 0.404 nan 8.190 nan 0.000 0.432 18 L N 3.251 124.503 121.223 0.049 0.000 2.319 18 L HA 0.757 5.097 4.340 0.000 0.000 0.281 18 L C -0.658 176.262 176.870 0.083 0.000 1.005 18 L CA -0.258 54.623 54.840 0.068 0.000 0.828 18 L CB 1.499 43.587 42.059 0.049 0.000 1.227 18 L HN 0.646 nan 8.230 nan 0.000 0.415 19 V N 7.043 127.036 119.914 0.132 0.000 2.318 19 V HA 0.383 4.504 4.120 0.000 0.000 0.271 19 V C 0.469 176.671 176.094 0.180 0.000 1.030 19 V CA -0.374 62.017 62.300 0.152 0.000 0.844 19 V CB 0.810 32.747 31.823 0.189 0.000 1.015 19 V HN 0.606 nan 8.190 nan 0.000 0.460 20 I N 5.916 126.561 120.570 0.126 0.000 2.395 20 I HA 0.309 4.479 4.170 0.000 0.000 0.289 20 I C -0.283 175.911 176.117 0.129 0.000 1.023 20 I CA -0.216 61.155 61.300 0.120 0.000 1.350 20 I CB 1.286 39.331 38.000 0.075 0.000 1.409 20 I HN 0.361 nan 8.210 nan 0.000 0.507 21 L N 6.145 127.461 121.223 0.155 0.000 2.298 21 L HA 0.389 4.729 4.340 0.000 0.000 0.268 21 L C 0.132 177.032 176.870 0.050 0.000 1.010 21 L CA -0.716 54.181 54.840 0.095 0.000 0.812 21 L CB 0.900 42.996 42.059 0.062 0.000 1.331 21 L HN 0.378 nan 8.230 nan 0.000 0.450 22 K N 1.892 122.288 120.400 -0.007 0.000 2.111 22 K HA 0.244 4.564 4.320 0.000 0.000 0.249 22 K C 0.139 176.731 176.600 -0.014 0.000 1.157 22 K CA 0.037 56.320 56.287 -0.007 0.000 1.048 22 K CB 0.142 32.630 32.500 -0.021 0.000 1.498 22 K HN 0.353 nan 8.250 nan 0.000 0.344 23 K N 1.052 121.473 120.400 0.035 0.000 2.099 23 K HA -0.045 4.275 4.320 0.000 0.000 0.111 23 K C -0.022 176.642 176.600 0.108 0.000 1.899 23 K CA 0.717 57.038 56.287 0.058 0.000 0.965 23 K CB -0.247 32.273 32.500 0.033 0.000 2.025 23 K HN 0.750 nan 8.250 nan 0.000 0.342 24 G N 2.030 110.889 108.800 0.098 0.000 2.314 24 G HA2 -0.292 3.668 3.960 0.000 0.000 0.292 24 G HA3 -0.292 3.668 3.960 0.000 0.000 0.292 24 G C -0.641 174.331 174.900 0.119 0.000 1.059 24 G CA 0.735 45.882 45.100 0.078 0.000 0.982 24 G HN 0.292 nan 8.290 nan 0.000 0.505 25 F N 0.156 120.074 119.950 -0.053 0.000 2.547 25 F HA 0.720 5.248 4.527 0.000 0.000 0.316 25 F C -0.300 175.429 175.800 -0.119 0.000 1.121 25 F CA -1.359 56.580 58.000 -0.102 0.000 0.911 25 F CB 1.806 40.748 39.000 -0.095 0.000 1.179 25 F HN 0.194 nan 8.300 nan 0.000 0.443 26 E N 4.321 124.434 120.200 -0.145 0.000 2.408 26 E HA 0.520 4.870 4.350 0.000 0.000 0.275 26 E C -1.814 174.633 176.600 -0.255 0.000 0.935 26 E CA -0.610 55.761 56.400 -0.048 0.000 0.775 26 E CB 2.574 32.264 29.700 -0.016 0.000 1.277 26 E HN 0.451 nan 8.360 nan 0.000 0.455 27 F N 0.562 120.574 119.950 0.103 0.000 2.532 27 F HA 0.595 5.122 4.527 0.000 0.000 0.321 27 F C 0.018 175.855 175.800 0.061 0.000 1.089 27 F CA -0.777 57.277 58.000 0.090 0.000 0.926 27 F CB 2.042 41.113 39.000 0.118 0.000 1.168 27 F HN 0.046 nan 8.300 nan 0.000 0.459 28 R N 1.342 122.002 120.500 0.268 0.000 2.621 28 R HA 0.788 5.128 4.340 0.000 0.000 0.284 28 R C -0.747 175.642 176.300 0.149 0.000 0.998 28 R CA -0.712 55.481 56.100 0.155 0.000 0.895 28 R CB 2.142 32.496 30.300 0.089 0.000 1.195 28 R HN 0.911 nan 8.270 nan 0.000 0.450 29 G N 1.628 110.491 108.800 0.105 0.000 2.320 29 G HA2 0.127 4.088 3.960 0.000 0.000 0.296 29 G HA3 0.127 4.088 3.960 0.000 0.000 0.296 29 G C -1.865 173.069 174.900 0.057 0.000 1.306 29 G CA -1.025 44.126 45.100 0.085 0.000 0.836 29 G HN 0.480 nan 8.290 nan 0.000 0.517 30 R N 0.066 120.593 120.500 0.046 0.000 2.248 30 R HA 0.471 4.811 4.340 0.000 0.000 0.328 30 R C -0.172 176.147 176.300 0.032 0.000 1.067 30 R CA -0.622 55.498 56.100 0.033 0.000 0.924 30 R CB 0.558 30.875 30.300 0.028 0.000 1.013 30 R HN 0.487 nan 8.270 nan 0.000 0.454 31 L N 7.470 128.712 121.223 0.031 0.000 2.477 31 L HA 0.116 4.456 4.340 0.000 0.000 0.272 31 L C 0.549 177.447 176.870 0.048 0.000 1.157 31 L CA 0.695 55.559 54.840 0.041 0.000 0.889 31 L CB 0.630 42.712 42.059 0.039 0.000 1.158 31 L HN 0.840 nan 8.230 nan 0.000 0.473 32 I N 1.692 122.292 120.570 0.051 0.000 4.327 32 I HA 0.661 4.831 4.170 0.000 0.000 0.331 32 I C 0.549 176.695 176.117 0.049 0.000 1.348 32 I CA 0.117 61.442 61.300 0.042 0.000 1.152 32 I CB 0.312 38.325 38.000 0.021 0.000 1.151 32 I HN 0.618 nan 8.210 nan 0.000 0.410 33 G N 0.892 109.744 108.800 0.087 0.000 2.523 33 G HA2 0.549 4.509 3.960 0.000 0.000 0.291 33 G HA3 0.549 4.509 3.960 0.000 0.000 0.291 33 G C -1.853 173.148 174.900 0.169 0.000 1.450 33 G CA -0.224 44.909 45.100 0.056 0.000 0.790 33 G HN 0.418 nan 8.290 nan 0.000 0.496 34 Y N -1.289 119.015 120.300 0.006 0.000 2.851 34 Y HA 0.714 5.264 4.550 0.001 0.000 0.359 34 Y C -1.669 174.231 175.900 -0.000 0.000 1.231 34 Y CA -0.869 57.234 58.100 0.005 0.000 1.106 34 Y CB 0.786 39.254 38.460 0.012 0.000 1.409 34 Y HN 0.927 nan 8.280 nan 0.000 0.454 35 D N 0.259 120.776 120.400 0.196 0.000 2.652 35 D HA 0.320 4.960 4.640 0.000 0.000 0.285 35 D C 0.744 177.110 176.300 0.110 0.000 1.173 35 D CA -0.389 53.641 54.000 0.052 0.000 0.981 35 D CB 0.765 41.565 40.800 -0.000 0.000 1.440 35 D HN 0.972 nan 8.370 nan 0.000 0.485 36 I N -2.323 118.185 120.570 -0.104 0.000 2.700 36 I HA -0.146 4.025 4.170 0.000 0.000 0.261 36 I C 0.685 176.672 176.117 -0.216 0.000 1.219 36 I CA 0.966 62.163 61.300 -0.172 0.000 1.463 36 I CB -0.529 37.307 38.000 -0.274 0.000 1.092 36 I HN 0.258 nan 8.210 nan 0.000 0.452 37 H N 1.982 121.087 119.070 0.059 0.000 2.539 37 H HA 0.338 4.894 4.556 0.000 0.000 0.267 37 H C 1.158 176.510 175.328 0.040 0.000 0.982 37 H CA 0.191 56.261 56.048 0.037 0.000 1.146 37 H CB 0.235 30.011 29.762 0.024 0.000 1.382 37 H HN 0.391 nan 8.280 nan 0.000 0.577 38 L N 0.474 121.768 121.223 0.118 0.000 4.140 38 L HA -0.227 4.113 4.340 0.000 0.000 0.406 38 L C -0.357 176.573 176.870 0.099 0.000 1.175 38 L CA 0.021 54.916 54.840 0.091 0.000 0.939 38 L CB -1.542 40.547 42.059 0.049 0.000 2.105 38 L HN 0.292 nan 8.230 nan 0.000 0.803 39 N N 0.738 119.514 118.700 0.128 0.000 2.525 39 N HA 0.596 5.336 4.740 0.000 0.000 0.271 39 N C 0.093 175.662 175.510 0.097 0.000 1.194 39 N CA 0.256 53.359 53.050 0.089 0.000 0.964 39 N CB 1.890 40.430 38.487 0.088 0.000 1.126 39 N HN 0.193 nan 8.380 nan 0.000 0.452 40 V N -1.600 118.344 119.914 0.051 0.000 3.078 40 V HA 0.726 4.846 4.120 0.000 0.000 0.311 40 V C -0.526 175.571 176.094 0.006 0.000 1.138 40 V CA -0.859 61.480 62.300 0.064 0.000 1.007 40 V CB 1.910 33.763 31.823 0.049 0.000 1.045 40 V HN 0.220 nan 8.190 nan 0.000 0.432 41 V N 3.580 123.508 119.914 0.022 0.000 2.540 41 V HA 0.626 4.747 4.120 0.000 0.000 0.302 41 V C -0.390 175.698 176.094 -0.010 0.000 1.035 41 V CA -0.403 61.887 62.300 -0.017 0.000 0.873 41 V CB 1.396 33.215 31.823 -0.007 0.000 0.992 41 V HN 0.835 nan 8.190 nan 0.000 0.428 42 L N 3.648 124.847 121.223 -0.040 0.000 2.381 42 L HA 0.933 5.274 4.340 0.000 0.000 0.268 42 L C 0.042 176.914 176.870 0.003 0.000 0.997 42 L CA -0.711 54.122 54.840 -0.012 0.000 0.818 42 L CB 2.095 44.143 42.059 -0.017 0.000 1.310 42 L HN 0.722 nan 8.230 nan 0.000 0.416 43 A N 0.674 123.510 122.820 0.026 0.000 2.320 43 A HA 0.632 4.952 4.320 0.000 0.000 0.334 43 A C -0.654 176.964 177.584 0.057 0.000 1.147 43 A CA -0.442 51.618 52.037 0.038 0.000 0.820 43 A CB 0.660 19.677 19.000 0.028 0.000 1.218 43 A HN 0.849 nan 8.150 nan 0.000 0.482 44 D N -0.648 119.794 120.400 0.069 0.000 2.890 44 D HA -0.089 4.551 4.640 0.000 0.000 0.226 44 D C 0.149 176.507 176.300 0.096 0.000 1.207 44 D CA 1.669 55.712 54.000 0.072 0.000 0.764 44 D CB -1.256 39.572 40.800 0.047 0.000 0.948 44 D HN 1.008 nan 8.370 nan 0.000 0.404 45 A N 1.445 124.359 122.820 0.157 0.000 2.330 45 A HA 0.738 5.058 4.320 0.000 0.000 0.329 45 A C 0.202 177.949 177.584 0.271 0.000 1.135 45 A CA -0.717 51.450 52.037 0.216 0.000 0.817 45 A CB 1.375 20.517 19.000 0.236 0.000 1.269 45 A HN 0.240 nan 8.150 nan 0.000 0.469 46 E N 1.329 121.688 120.200 0.264 0.000 2.260 46 E HA 0.471 4.822 4.350 0.000 0.000 0.266 46 E C -0.986 175.735 176.600 0.202 0.000 0.887 46 E CA -0.645 55.863 56.400 0.179 0.000 0.777 46 E CB 1.462 31.197 29.700 0.058 0.000 1.205 46 E HN 0.668 nan 8.360 nan 0.000 0.414 47 M N 5.000 124.703 119.600 0.172 0.000 2.188 47 M HA 0.325 4.805 4.480 0.000 0.000 0.354 47 M C -1.320 174.788 176.300 -0.320 0.000 1.342 47 M CA -0.017 55.160 55.300 -0.205 0.000 1.117 47 M CB 0.373 32.857 32.600 -0.193 0.000 1.670 47 M HN 0.669 nan 8.290 nan 0.000 0.466 48 I N 4.126 124.432 120.570 -0.440 0.000 2.646 48 I HA 0.382 4.553 4.170 0.000 0.000 0.299 48 I C -0.680 175.184 176.117 -0.421 0.000 1.036 48 I CA -0.683 60.423 61.300 -0.323 0.000 1.074 48 I CB 2.237 40.131 38.000 -0.176 0.000 1.258 48 I HN 0.656 nan 8.210 nan 0.000 0.430 49 Q N 5.204 124.836 119.800 -0.281 0.000 2.526 49 Q HA 0.181 4.521 4.340 0.000 0.000 0.238 49 Q C -1.584 174.344 176.000 -0.119 0.000 0.866 49 Q CA -0.368 55.300 55.803 -0.224 0.000 0.801 49 Q CB 0.990 29.580 28.738 -0.247 0.000 1.380 49 Q HN 0.670 nan 8.270 nan 0.000 0.446 50 D N 3.248 123.600 120.400 -0.081 0.000 2.737 50 D HA -0.162 4.478 4.640 0.000 0.000 0.243 50 D C 0.612 176.882 176.300 -0.051 0.000 1.109 50 D CA 1.558 55.528 54.000 -0.050 0.000 0.702 50 D CB -1.075 39.701 40.800 -0.039 0.000 1.068 50 D HN 1.141 nan 8.370 nan 0.000 0.432 51 G N 0.621 109.389 108.800 -0.055 0.000 2.186 51 G HA2 -0.353 3.607 3.960 0.000 0.000 0.266 51 G HA3 -0.353 3.607 3.960 0.000 0.000 0.266 51 G C 0.148 175.016 174.900 -0.054 0.000 0.982 51 G CA 1.100 46.172 45.100 -0.047 0.000 0.670 51 G HN 0.633 nan 8.290 nan 0.000 0.533 52 E N -0.214 119.943 120.200 -0.072 0.000 2.210 52 E HA 0.538 4.888 4.350 0.000 0.000 0.266 52 E C 0.012 176.552 176.600 -0.100 0.000 0.883 52 E CA -0.902 55.454 56.400 -0.073 0.000 0.761 52 E CB 1.800 31.461 29.700 -0.065 0.000 1.156 52 E HN 0.088 nan 8.360 nan 0.000 0.412 53 V N 5.337 125.200 119.914 -0.085 0.000 2.508 53 V HA 0.043 4.164 4.120 0.000 0.000 0.281 53 V C 1.158 177.189 176.094 -0.104 0.000 1.041 53 V CA 0.083 62.324 62.300 -0.097 0.000 1.016 53 V CB 0.919 32.701 31.823 -0.069 0.000 0.984 53 V HN 0.726 nan 8.190 nan 0.000 0.478 54 V N 1.281 121.115 119.914 -0.134 0.000 3.455 54 V HA 0.479 4.599 4.120 0.000 0.000 0.250 54 V C 0.505 176.530 176.094 -0.116 0.000 1.230 54 V CA 0.486 62.716 62.300 -0.117 0.000 1.105 54 V CB 0.169 31.913 31.823 -0.132 0.000 0.850 54 V HN 0.709 nan 8.190 nan 0.000 0.461 55 K N 0.663 120.977 120.400 -0.145 0.000 2.536 55 K HA 0.669 4.989 4.320 0.000 0.000 0.269 55 K C -1.340 175.049 176.600 -0.351 0.000 0.965 55 K CA -0.512 55.625 56.287 -0.250 0.000 0.860 55 K CB 3.113 35.478 32.500 -0.226 0.000 1.423 55 K HN 0.196 nan 8.250 nan 0.000 0.438 56 R N 0.997 121.152 120.500 -0.575 0.000 2.725 56 R HA 0.538 4.878 4.340 0.000 0.000 0.277 56 R C -1.275 174.618 176.300 -0.678 0.000 0.987 56 R CA -0.843 54.998 56.100 -0.431 0.000 0.901 56 R CB 1.782 31.977 30.300 -0.174 0.000 1.207 56 R HN 0.538 nan 8.270 nan 0.000 0.463 57 Y N -1.426 118.912 120.300 0.064 0.000 2.534 57 Y HA 0.342 4.892 4.550 0.000 0.000 0.345 57 Y C 1.098 177.015 175.900 0.029 0.000 1.031 57 Y CA -0.969 57.159 58.100 0.046 0.000 1.022 57 Y CB 1.751 40.240 38.460 0.047 0.000 1.292 57 Y HN 0.783 nan 8.280 nan 0.000 0.459 58 G N 0.944 109.843 108.800 0.166 0.000 2.404 58 G HA2 -0.049 3.911 3.960 0.000 0.000 0.215 58 G HA3 -0.049 3.911 3.960 0.000 0.000 0.215 58 G C -0.044 174.911 174.900 0.092 0.000 1.174 58 G CA 0.625 45.783 45.100 0.097 0.000 0.780 58 G HN 0.420 nan 8.290 nan 0.000 0.537 59 K N -0.846 119.608 120.400 0.090 0.000 2.525 59 K HA 0.642 4.962 4.320 0.000 0.000 0.254 59 K C -2.110 174.483 176.600 -0.011 0.000 0.934 59 K CA -0.765 55.543 56.287 0.035 0.000 0.802 59 K CB 2.165 34.675 32.500 0.017 0.000 1.295 59 K HN 0.077 nan 8.250 nan 0.000 0.433 60 I N 3.637 124.152 120.570 -0.091 0.000 2.656 60 I HA 0.354 4.524 4.170 0.000 0.000 0.292 60 I C -1.519 174.468 176.117 -0.217 0.000 1.144 60 I CA -0.957 60.206 61.300 -0.227 0.000 1.038 60 I CB 2.030 39.734 38.000 -0.493 0.000 1.244 60 I HN 0.333 nan 8.210 nan 0.000 0.420 61 V N 8.006 127.802 119.914 -0.196 0.000 2.370 61 V HA 0.446 4.566 4.120 0.000 0.000 0.279 61 V C 0.070 176.049 176.094 -0.192 0.000 1.029 61 V CA -0.355 61.856 62.300 -0.148 0.000 0.870 61 V CB 1.286 33.057 31.823 -0.088 0.000 0.984 61 V HN 0.434 nan 8.190 nan 0.000 0.451 62 I N 5.216 125.676 120.570 -0.184 0.000 2.354 62 I HA 0.481 4.652 4.170 0.000 0.000 0.292 62 I C 0.474 176.548 176.117 -0.073 0.000 0.989 62 I CA -0.617 60.576 61.300 -0.178 0.000 1.188 62 I CB 1.347 39.218 38.000 -0.215 0.000 1.342 62 I HN 0.458 nan 8.210 nan 0.000 0.457 63 R N 3.798 124.267 120.500 -0.052 0.000 2.347 63 R HA 0.177 4.517 4.340 0.000 0.000 0.304 63 R C 1.306 177.607 176.300 0.002 0.000 1.072 63 R CA -0.088 56.000 56.100 -0.019 0.000 0.980 63 R CB 0.953 31.238 30.300 -0.026 0.000 0.986 63 R HN 0.933 nan 8.270 nan 0.000 0.448 64 G N 1.976 110.792 108.800 0.027 0.000 2.462 64 G HA2 -0.312 3.649 3.960 0.000 0.000 0.220 64 G HA3 -0.312 3.649 3.960 0.000 0.000 0.220 64 G C 1.025 175.941 174.900 0.027 0.000 1.121 64 G CA 0.680 45.803 45.100 0.039 0.000 0.758 64 G HN 0.648 nan 8.290 nan 0.000 0.559 65 D N 0.894 121.302 120.400 0.013 0.000 2.182 65 D HA -0.095 4.545 4.640 0.000 0.000 0.201 65 D C 1.956 178.254 176.300 -0.003 0.000 0.986 65 D CA 0.854 54.854 54.000 0.001 0.000 0.847 65 D CB -0.198 40.593 40.800 -0.015 0.000 0.942 65 D HN 0.243 nan 8.370 nan 0.000 0.467 66 N N -0.443 118.254 118.700 -0.005 0.000 2.336 66 N HA 0.008 4.748 4.740 0.000 0.000 0.189 66 N C -0.311 175.203 175.510 0.007 0.000 1.113 66 N CA 0.019 53.061 53.050 -0.013 0.000 0.858 66 N CB 1.065 39.533 38.487 -0.031 0.000 0.970 66 N HN 0.079 nan 8.380 nan 0.000 0.471 67 V N 2.170 122.099 119.914 0.025 0.000 2.530 67 V HA 0.033 4.154 4.120 0.000 0.000 0.282 67 V C 1.409 177.523 176.094 0.034 0.000 1.048 67 V CA -0.157 62.169 62.300 0.043 0.000 0.997 67 V CB 1.728 33.580 31.823 0.048 0.000 0.987 67 V HN 0.061 nan 8.190 nan 0.000 0.477 68 L N 5.017 126.264 121.223 0.041 0.000 2.168 68 L HA 0.618 4.958 4.340 0.000 0.000 0.203 68 L C 0.756 177.645 176.870 0.031 0.000 1.078 68 L CA 1.664 56.523 54.840 0.032 0.000 0.780 68 L CB 0.075 42.154 42.059 0.034 0.000 0.939 68 L HN 0.806 nan 8.230 nan 0.000 0.451 69 A N -1.107 121.737 122.820 0.040 0.000 2.597 69 A HA 0.620 4.940 4.320 0.000 0.000 0.292 69 A C -1.532 176.075 177.584 0.038 0.000 1.057 69 A CA -0.484 51.571 52.037 0.031 0.000 0.674 69 A CB 0.688 19.704 19.000 0.026 0.000 1.278 69 A HN 0.008 nan 8.150 nan 0.000 0.416 70 I N 1.035 121.619 120.570 0.023 0.000 2.498 70 I HA 0.601 4.771 4.170 0.000 0.000 0.290 70 I C -0.080 176.044 176.117 0.010 0.000 1.032 70 I CA -0.559 60.754 61.300 0.021 0.000 1.073 70 I CB 2.242 40.244 38.000 0.004 0.000 1.251 70 I HN 0.556 nan 8.210 nan 0.000 0.426 71 S N 7.044 122.754 115.700 0.016 0.000 2.594 71 S HA 0.597 5.067 4.470 0.000 0.000 0.296 71 S C -2.786 171.818 174.600 0.007 0.000 1.124 71 S CA -1.452 56.754 58.200 0.009 0.000 1.011 71 S CB 1.712 64.921 63.200 0.014 0.000 1.016 71 S HN 0.200 nan 8.310 nan 0.000 0.485 72 P HA 0.244 nan 4.420 nan 0.000 0.276 72 P C -0.135 177.166 177.300 0.001 0.000 1.253 72 P CA -0.042 63.055 63.100 -0.004 0.000 0.766 72 P CB 0.698 32.390 31.700 -0.013 0.000 0.845 73 T N 0.000 114.558 114.554 0.006 0.000 0.000 73 T HA 0.000 4.350 4.350 0.000 0.000 0.000 73 T CA 0.000 62.104 62.100 0.007 0.000 0.000 73 T CB 0.000 68.875 68.868 0.011 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000