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 1o80_1_B DATA FIRST_RESID 1 DATA SEQUENCE VPLSRTVRcT cISISNQPVN PRSLEKLEII PASQFcPRVE IIATMKKKGE DATA SEQUENCE KRcLNPESKA IKNLLKAVSK EM 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 V HA 0.000 nan 4.120 nan 0.000 0.000 1 V C 0.000 176.106 176.094 0.020 0.000 0.000 1 V CA 0.000 62.309 62.300 0.016 0.000 0.000 1 V CB 0.000 31.834 31.823 0.019 0.000 0.000 2 P HA 0.495 nan 4.420 nan 0.000 0.272 2 P C -0.450 176.874 177.300 0.041 0.000 1.223 2 P CA -0.496 62.621 63.100 0.029 0.000 0.784 2 P CB 0.480 32.197 31.700 0.028 0.000 0.923 3 L N 1.055 122.301 121.223 0.038 0.000 2.513 3 L HA -0.024 4.316 4.340 0.000 0.000 0.272 3 L C 1.810 178.720 176.870 0.067 0.000 1.187 3 L CA 0.141 55.006 54.840 0.040 0.000 0.895 3 L CB 0.319 42.395 42.059 0.029 0.000 1.147 3 L HN 0.558 nan 8.230 nan 0.000 0.483 4 S N 3.126 118.874 115.700 0.081 0.000 2.382 4 S HA -0.171 4.299 4.470 0.000 0.000 0.228 4 S C 2.052 176.738 174.600 0.144 0.000 1.027 4 S CA 1.239 59.530 58.200 0.152 0.000 0.991 4 S CB -0.101 63.186 63.200 0.146 0.000 0.823 4 S HN 0.726 nan 8.310 nan 0.000 0.469 5 R N 0.192 120.718 120.500 0.043 0.000 2.133 5 R HA -0.127 4.213 4.340 0.000 0.000 0.247 5 R C 1.341 177.673 176.300 0.053 0.000 1.151 5 R CA 2.064 58.167 56.100 0.006 0.000 0.971 5 R CB -0.402 29.892 30.300 -0.010 0.000 0.866 5 R HN 0.608 nan 8.270 nan 0.000 0.447 6 T N -3.544 111.056 114.554 0.077 0.000 3.091 6 T HA 0.193 4.543 4.350 0.000 0.000 0.277 6 T C 1.445 176.199 174.700 0.090 0.000 0.996 6 T CA 0.067 62.214 62.100 0.077 0.000 0.897 6 T CB 0.635 69.529 68.868 0.044 0.000 1.109 6 T HN -0.018 nan 8.240 nan 0.000 0.534 7 V N 2.308 122.294 119.914 0.121 0.000 2.313 7 V HA -0.276 3.844 4.120 0.000 0.000 0.253 7 V C 2.782 178.906 176.094 0.049 0.000 1.070 7 V CA 2.025 64.375 62.300 0.083 0.000 1.057 7 V CB -0.725 31.152 31.823 0.090 0.000 0.653 7 V HN 0.510 nan 8.190 nan 0.000 0.450 8 R N -1.344 119.204 120.500 0.080 0.000 2.200 8 R HA 0.055 4.395 4.340 0.000 0.000 0.208 8 R C 1.081 177.403 176.300 0.037 0.000 1.033 8 R CA 0.266 56.387 56.100 0.034 0.000 1.000 8 R CB -0.341 29.985 30.300 0.043 0.000 0.906 8 R HN 0.437 nan 8.270 nan 0.000 0.462 9 c N 1.264 119.894 118.600 0.051 0.000 2.550 9 c HA -0.022 4.548 4.570 0.000 0.000 0.406 9 c C 2.031 176.133 174.090 0.020 0.000 1.366 9 c CA 0.421 56.771 56.329 0.035 0.000 1.712 9 c CB 0.509 43.040 42.510 0.034 0.000 2.613 9 c HN 0.560 nan 8.230 nan 0.000 0.608 10 T N -1.964 112.599 114.554 0.015 0.000 2.975 10 T HA 0.160 4.510 4.350 0.000 0.000 0.261 10 T C 0.131 174.836 174.700 0.008 0.000 0.984 10 T CA -0.077 62.028 62.100 0.008 0.000 0.911 10 T CB -0.111 68.760 68.868 0.004 0.000 1.127 10 T HN 0.671 nan 8.240 nan 0.000 0.514 11 c N 1.182 119.788 118.600 0.010 0.000 2.358 11 c HA 0.732 5.302 4.570 0.000 0.000 0.342 11 c C 1.300 175.395 174.090 0.008 0.000 1.234 11 c CA -0.714 55.620 56.329 0.008 0.000 1.969 11 c CB 0.615 43.130 42.510 0.008 0.000 2.346 11 c HN 0.540 nan 8.230 nan 0.000 0.525 12 I N 2.154 122.728 120.570 0.007 0.000 4.312 12 I HA 0.165 4.335 4.170 0.000 0.000 0.324 12 I C 0.829 176.949 176.117 0.005 0.000 1.298 12 I CA 0.843 62.146 61.300 0.006 0.000 1.231 12 I CB 0.223 38.227 38.000 0.006 0.000 1.152 12 I HN 0.785 nan 8.210 nan 0.000 0.421 13 S N -0.787 114.915 115.700 0.005 0.000 2.638 13 S HA 0.708 5.178 4.470 0.000 0.000 0.274 13 S C -0.916 173.686 174.600 0.004 0.000 1.157 13 S CA -0.666 57.536 58.200 0.004 0.000 0.826 13 S CB 1.900 65.102 63.200 0.003 0.000 1.139 13 S HN -0.070 nan 8.310 nan 0.000 0.474 14 I N 0.930 121.503 120.570 0.004 0.000 2.957 14 I HA 0.735 4.905 4.170 0.000 0.000 0.310 14 I C -0.491 175.628 176.117 0.003 0.000 1.063 14 I CA -0.234 61.068 61.300 0.003 0.000 1.033 14 I CB 2.398 40.400 38.000 0.004 0.000 1.230 14 I HN 0.825 nan 8.210 nan 0.000 0.447 15 S N 3.004 118.705 115.700 0.003 0.000 2.552 15 S HA 0.433 4.903 4.470 0.000 0.000 0.314 15 S C -0.061 174.540 174.600 0.002 0.000 1.099 15 S CA -0.605 57.596 58.200 0.002 0.000 1.070 15 S CB 0.351 63.552 63.200 0.002 0.000 0.998 15 S HN 0.578 nan 8.310 nan 0.000 0.474 16 N N 3.182 121.883 118.700 0.002 0.000 2.314 16 N HA 0.069 4.809 4.740 0.000 0.000 0.200 16 N C -0.405 175.106 175.510 0.002 0.000 1.135 16 N CA 0.033 53.084 53.050 0.002 0.000 0.835 16 N CB 0.269 38.757 38.487 0.002 0.000 0.989 16 N HN 0.581 nan 8.380 nan 0.000 0.478 17 Q N 1.195 120.996 119.800 0.002 0.000 2.313 17 Q HA 0.274 4.614 4.340 0.000 0.000 0.266 17 Q C -2.108 173.893 176.000 0.001 0.000 0.989 17 Q CA -1.723 54.081 55.803 0.001 0.000 0.890 17 Q CB 0.036 28.775 28.738 0.001 0.000 1.200 17 Q HN 0.088 nan 8.270 nan 0.000 0.396 18 P HA -0.016 nan 4.420 nan 0.000 0.262 18 P C -0.783 176.517 177.300 0.001 0.000 1.182 18 P CA 0.081 63.181 63.100 0.001 0.000 0.761 18 P CB 0.457 32.158 31.700 0.001 0.000 0.795 19 V N 3.848 123.763 119.914 0.001 0.000 2.407 19 V HA 0.193 4.313 4.120 0.000 0.000 0.278 19 V C 0.596 176.690 176.094 0.001 0.000 1.037 19 V CA -0.612 61.689 62.300 0.001 0.000 0.900 19 V CB 1.125 32.948 31.823 0.001 0.000 0.983 19 V HN 0.502 nan 8.190 nan 0.000 0.459 20 N N 8.177 126.877 118.700 0.001 0.000 2.401 20 N HA 0.206 4.946 4.740 0.000 0.000 0.255 20 N C -0.856 174.655 175.510 0.001 0.000 1.110 20 N CA -1.931 51.120 53.050 0.001 0.000 0.949 20 N CB 1.267 39.755 38.487 0.001 0.000 1.110 20 N HN 0.318 nan 8.380 nan 0.000 0.490 21 P HA -0.223 nan 4.420 nan 0.000 0.217 21 P C 0.473 177.773 177.300 0.001 0.000 1.151 21 P CA 1.399 64.499 63.100 0.001 0.000 0.849 21 P CB 0.292 31.993 31.700 0.001 0.000 0.787 22 R N -0.501 120.000 120.500 0.001 0.000 2.339 22 R HA 0.121 4.461 4.340 0.000 0.000 0.199 22 R C 1.700 178.000 176.300 0.000 0.000 1.018 22 R CA 0.495 56.595 56.100 0.000 0.000 1.036 22 R CB -0.246 30.054 30.300 0.000 0.000 0.899 22 R HN 0.186 nan 8.270 nan 0.000 0.473 23 S N -0.037 115.663 115.700 0.000 0.000 2.539 23 S HA 0.229 4.699 4.470 0.000 0.000 0.221 23 S C 0.233 174.833 174.600 0.000 0.000 0.987 23 S CA -0.190 58.010 58.200 0.000 0.000 0.929 23 S CB 0.480 63.680 63.200 0.000 0.000 0.832 23 S HN 0.126 nan 8.310 nan 0.000 0.492 24 L N 2.120 123.343 121.223 0.000 0.000 2.292 24 L HA 0.369 4.709 4.340 0.000 0.000 0.284 24 L C 1.307 178.177 176.870 0.000 0.000 1.065 24 L CA -0.130 54.710 54.840 0.000 0.000 0.806 24 L CB 1.187 43.246 42.059 0.001 0.000 1.175 24 L HN 0.106 nan 8.230 nan 0.000 0.431 25 E N 2.847 123.047 120.200 0.000 0.000 2.102 25 E HA 0.013 4.363 4.350 0.000 0.000 0.190 25 E C -0.024 176.576 176.600 -0.000 0.000 0.971 25 E CA 0.868 57.268 56.400 -0.000 0.000 0.821 25 E CB 0.598 30.298 29.700 -0.000 0.000 0.777 25 E HN 0.690 nan 8.360 nan 0.000 0.460 26 K N -1.264 119.136 120.400 0.000 0.000 2.625 26 K HA 0.421 4.741 4.320 0.000 0.000 0.284 26 K C -1.605 174.995 176.600 0.001 0.000 0.984 26 K CA -0.815 55.472 56.287 0.000 0.000 0.865 26 K CB 0.800 33.300 32.500 -0.000 0.000 1.468 26 K HN -0.060 nan 8.250 nan 0.000 0.407 27 L N 1.053 122.276 121.223 0.001 0.000 2.362 27 L HA 0.483 4.823 4.340 0.000 0.000 0.275 27 L C -1.366 175.505 176.870 0.002 0.000 0.998 27 L CA -0.006 54.835 54.840 0.002 0.000 0.820 27 L CB 1.994 44.054 42.059 0.002 0.000 1.270 27 L HN 0.761 nan 8.230 nan 0.000 0.415 28 E N 5.572 125.773 120.200 0.002 0.000 2.171 28 E HA 0.555 4.905 4.350 0.000 0.000 0.271 28 E C -1.146 175.457 176.600 0.005 0.000 0.916 28 E CA -0.432 55.970 56.400 0.003 0.000 0.774 28 E CB 2.292 31.994 29.700 0.002 0.000 1.128 28 E HN 0.489 nan 8.360 nan 0.000 0.403 29 I N 4.256 124.829 120.570 0.006 0.000 2.418 29 I HA 0.365 4.535 4.170 0.000 0.000 0.287 29 I C -0.595 175.528 176.117 0.010 0.000 1.008 29 I CA -0.616 60.688 61.300 0.007 0.000 1.104 29 I CB 1.308 39.312 38.000 0.007 0.000 1.264 29 I HN 0.380 nan 8.210 nan 0.000 0.438 30 I N 8.269 128.846 120.570 0.012 0.000 2.464 30 I HA 0.306 4.476 4.170 0.000 0.000 0.277 30 I C -2.229 173.901 176.117 0.021 0.000 1.040 30 I CA -1.896 59.414 61.300 0.017 0.000 1.153 30 I CB 1.314 39.324 38.000 0.018 0.000 1.274 30 I HN 0.245 nan 8.210 nan 0.000 0.469 31 P HA 0.086 nan 4.420 nan 0.000 0.269 31 P C -0.001 177.316 177.300 0.029 0.000 1.215 31 P CA -0.176 62.937 63.100 0.021 0.000 0.780 31 P CB 0.906 32.618 31.700 0.019 0.000 0.898 32 A N 2.584 125.418 122.820 0.024 0.000 2.536 32 A HA 0.400 4.720 4.320 0.000 0.000 0.234 32 A C 0.804 178.407 177.584 0.032 0.000 1.076 32 A CA 0.789 52.841 52.037 0.026 0.000 0.769 32 A CB -0.622 18.387 19.000 0.014 0.000 1.020 32 A HN 0.770 nan 8.150 nan 0.000 0.508 33 S N -0.542 115.181 115.700 0.038 0.000 2.790 33 S HA 0.393 4.863 4.470 0.000 0.000 0.292 33 S C 0.200 174.782 174.600 -0.029 0.000 1.197 33 S CA 0.076 58.297 58.200 0.036 0.000 0.851 33 S CB 0.729 64.005 63.200 0.127 0.000 1.217 33 S HN 0.978 nan 8.310 nan 0.000 0.526 34 Q N -0.387 119.327 119.800 -0.143 0.000 2.373 34 Q HA 0.284 4.624 4.340 0.000 0.000 0.206 34 Q C -0.338 175.351 176.000 -0.520 0.000 0.942 34 Q CA 0.552 56.154 55.803 -0.336 0.000 0.953 34 Q CB -0.560 27.900 28.738 -0.463 0.000 1.022 34 Q HN 0.642 nan 8.270 nan 0.000 0.502 35 F N -0.419 119.531 119.950 -0.000 0.000 2.784 35 F HA 0.322 4.849 4.527 -0.000 0.000 0.323 35 F C 0.109 175.909 175.800 -0.000 0.000 1.085 35 F CA -0.657 57.343 58.000 -0.000 0.000 1.196 35 F CB 1.471 40.471 39.000 -0.000 0.000 1.053 35 F HN 0.196 nan 8.300 nan 0.000 0.578 36 c N 2.893 121.574 118.600 0.136 0.000 2.833 36 c HA 0.337 4.907 4.570 0.000 0.000 0.383 36 c C -1.879 172.236 174.090 0.042 0.000 1.058 36 c CA -1.247 55.131 56.329 0.081 0.000 1.259 36 c CB 0.882 43.441 42.510 0.082 0.000 1.726 36 c HN 0.081 nan 8.230 nan 0.000 0.484 37 P HA -0.048 nan 4.420 nan 0.000 0.236 37 P C -0.063 177.243 177.300 0.010 0.000 1.172 37 P CA 0.860 63.964 63.100 0.007 0.000 0.759 37 P CB -0.090 31.611 31.700 0.002 0.000 0.843 38 R N -2.464 118.046 120.500 0.017 0.000 2.799 38 R HA 0.608 4.948 4.340 0.000 0.000 0.270 38 R C -1.211 175.100 176.300 0.018 0.000 1.010 38 R CA -1.134 54.975 56.100 0.014 0.000 0.916 38 R CB 0.792 31.100 30.300 0.012 0.000 1.228 38 R HN -0.352 nan 8.270 nan 0.000 0.469 39 V N 1.634 121.557 119.914 0.014 0.000 2.530 39 V HA 0.197 4.317 4.120 0.000 0.000 0.282 39 V C -0.036 176.067 176.094 0.014 0.000 1.048 39 V CA -0.015 62.294 62.300 0.014 0.000 0.997 39 V CB 0.971 32.801 31.823 0.011 0.000 0.987 39 V HN 0.675 nan 8.190 nan 0.000 0.477 40 E N 4.906 125.115 120.200 0.015 0.000 2.199 40 E HA 0.553 4.903 4.350 0.000 0.000 0.269 40 E C -1.355 175.251 176.600 0.010 0.000 0.899 40 E CA -0.845 55.562 56.400 0.012 0.000 0.772 40 E CB 2.488 32.197 29.700 0.014 0.000 1.155 40 E HN 0.342 nan 8.360 nan 0.000 0.408 41 I N 3.703 124.278 120.570 0.008 0.000 2.418 41 I HA 0.422 4.592 4.170 0.000 0.000 0.287 41 I C -0.316 175.804 176.117 0.005 0.000 1.008 41 I CA -0.661 60.643 61.300 0.006 0.000 1.104 41 I CB 0.966 38.970 38.000 0.005 0.000 1.264 41 I HN 0.489 nan 8.210 nan 0.000 0.438 42 I N 4.986 125.558 120.570 0.004 0.000 2.418 42 I HA 0.593 4.763 4.170 0.000 0.000 0.287 42 I C 0.234 176.353 176.117 0.002 0.000 1.008 42 I CA -0.728 60.574 61.300 0.003 0.000 1.104 42 I CB 2.109 40.111 38.000 0.003 0.000 1.264 42 I HN 0.629 nan 8.210 nan 0.000 0.438 43 A N 4.312 127.133 122.820 0.002 0.000 2.274 43 A HA 0.681 5.001 4.320 0.000 0.000 0.309 43 A C -0.076 177.508 177.584 0.001 0.000 1.226 43 A CA -0.296 51.742 52.037 0.001 0.000 0.853 43 A CB 0.458 19.459 19.000 0.002 0.000 1.146 43 A HN 0.647 nan 8.150 nan 0.000 0.518 44 T N 5.223 119.777 114.554 0.001 0.000 2.743 44 T HA 0.436 4.786 4.350 0.000 0.000 0.292 44 T C 0.359 175.059 174.700 0.000 0.000 0.972 44 T CA -0.438 61.662 62.100 0.000 0.000 0.967 44 T CB 0.357 69.225 68.868 -0.000 0.000 0.926 44 T HN 0.598 nan 8.240 nan 0.000 0.459 45 M N 2.489 122.089 119.600 0.000 0.000 2.197 45 M HA 0.398 4.878 4.480 0.000 0.000 0.305 45 M C 1.409 177.709 176.300 -0.000 0.000 1.162 45 M CA -0.470 54.830 55.300 0.000 0.000 1.099 45 M CB 0.238 32.838 32.600 0.000 0.000 1.430 45 M HN 0.474 nan 8.290 nan 0.000 0.481 46 K N 0.281 120.681 120.400 -0.000 0.000 2.186 46 K HA 0.010 4.330 4.320 0.000 0.000 0.202 46 K C -0.001 176.598 176.600 -0.000 0.000 1.052 46 K CA 0.957 57.244 56.287 -0.000 0.000 0.965 46 K CB 0.143 32.642 32.500 -0.000 0.000 0.746 46 K HN 0.391 nan 8.250 nan 0.000 0.457 47 K N 0.703 121.103 120.400 -0.000 0.000 2.130 47 K HA 0.217 4.537 4.320 0.000 0.000 0.268 47 K C -0.267 176.333 176.600 -0.000 0.000 0.983 47 K CA 0.144 56.431 56.287 -0.000 0.000 0.893 47 K CB 1.375 33.875 32.500 -0.000 0.000 1.066 47 K HN 0.040 nan 8.250 nan 0.000 0.450 48 K N 1.535 121.935 120.400 -0.000 0.000 3.311 48 K HA -0.173 4.147 4.320 0.000 0.000 0.270 48 K C 0.911 177.511 176.600 -0.001 0.000 0.927 48 K CA 1.303 57.590 56.287 -0.001 0.000 0.706 48 K CB -2.837 29.663 32.500 -0.000 0.000 1.418 48 K HN 1.381 nan 8.250 nan 0.000 0.459 49 G N -1.286 107.513 108.800 -0.001 0.000 2.244 49 G HA2 -0.342 3.618 3.960 0.000 0.000 0.274 49 G HA3 -0.342 3.618 3.960 0.000 0.000 0.274 49 G C 0.088 174.988 174.900 -0.001 0.000 1.002 49 G CA 0.948 46.048 45.100 -0.001 0.000 0.740 49 G HN 1.494 nan 8.290 nan 0.000 0.516 50 E N 0.130 120.330 120.200 -0.000 0.000 2.338 50 E HA 0.548 4.898 4.350 0.000 0.000 0.272 50 E C 0.342 176.942 176.600 -0.000 0.000 1.029 50 E CA -0.120 56.280 56.400 -0.000 0.000 0.872 50 E CB 0.355 30.055 29.700 0.000 0.000 1.015 50 E HN 0.375 nan 8.360 nan 0.000 0.417 51 K N 2.492 122.892 120.400 0.000 0.000 2.512 51 K HA 0.494 4.814 4.320 0.000 0.000 0.263 51 K C -1.141 175.460 176.600 0.001 0.000 0.966 51 K CA -0.945 55.343 56.287 0.000 0.000 0.851 51 K CB 2.188 34.688 32.500 -0.000 0.000 1.395 51 K HN 0.594 nan 8.250 nan 0.000 0.440 52 R N -0.315 120.185 120.500 0.001 0.000 2.594 52 R HA 0.444 4.784 4.340 0.000 0.000 0.265 52 R C -1.505 174.796 176.300 0.002 0.000 1.070 52 R CA -0.766 55.335 56.100 0.002 0.000 0.909 52 R CB 0.611 30.912 30.300 0.002 0.000 1.243 52 R HN 0.541 nan 8.270 nan 0.000 0.455 53 c N 3.846 122.448 118.600 0.003 0.000 2.576 53 c HA 0.410 4.980 4.570 0.000 0.000 0.401 53 c C 0.391 174.483 174.090 0.004 0.000 1.314 53 c CA -0.319 56.012 56.329 0.004 0.000 1.855 53 c CB -0.813 41.699 42.510 0.004 0.000 2.537 53 c HN 0.524 nan 8.230 nan 0.000 0.578 54 L N 3.241 124.467 121.223 0.004 0.000 2.334 54 L HA 0.441 4.781 4.340 0.000 0.000 0.270 54 L C 0.324 177.196 176.870 0.004 0.000 1.018 54 L CA -0.573 54.270 54.840 0.004 0.000 0.811 54 L CB 0.637 42.698 42.059 0.003 0.000 1.271 54 L HN 0.575 nan 8.230 nan 0.000 0.443 55 N N 2.982 121.684 118.700 0.004 0.000 2.399 55 N HA 0.107 4.847 4.740 0.000 0.000 0.259 55 N C -1.663 173.849 175.510 0.004 0.000 1.160 55 N CA -1.696 51.356 53.050 0.004 0.000 0.946 55 N CB 1.114 39.603 38.487 0.003 0.000 1.156 55 N HN 0.329 nan 8.380 nan 0.000 0.489 56 P HA -0.089 nan 4.420 nan 0.000 0.226 56 P C 0.532 177.834 177.300 0.004 0.000 1.153 56 P CA 0.903 64.006 63.100 0.005 0.000 0.777 56 P CB 0.679 32.383 31.700 0.006 0.000 0.794 57 E N 0.558 120.760 120.200 0.004 0.000 2.072 57 E HA -0.051 4.299 4.350 0.000 0.000 0.190 57 E C 1.249 177.851 176.600 0.003 0.000 0.982 57 E CA 0.457 56.858 56.400 0.003 0.000 0.803 57 E CB -0.828 28.874 29.700 0.003 0.000 0.755 57 E HN 0.194 nan 8.360 nan 0.000 0.453 58 S N 0.508 116.209 115.700 0.003 0.000 2.549 58 S HA -0.067 4.403 4.470 0.000 0.000 0.278 58 S C 1.079 175.680 174.600 0.002 0.000 1.344 58 S CA 0.016 58.218 58.200 0.002 0.000 1.025 58 S CB 0.627 63.828 63.200 0.002 0.000 0.851 58 S HN -0.090 nan 8.310 nan 0.000 0.530 59 K N 2.583 122.984 120.400 0.002 0.000 2.276 59 K HA 0.264 4.584 4.320 0.000 0.000 0.198 59 K C 2.262 178.863 176.600 0.002 0.000 1.052 59 K CA 1.158 57.446 56.287 0.002 0.000 0.984 59 K CB -1.265 31.236 32.500 0.002 0.000 0.836 59 K HN 0.647 nan 8.250 nan 0.000 0.490 60 A N 1.936 124.757 122.820 0.002 0.000 1.986 60 A HA -0.167 4.153 4.320 0.000 0.000 0.220 60 A C 1.948 179.533 177.584 0.002 0.000 1.171 60 A CA 1.343 53.381 52.037 0.002 0.000 0.640 60 A CB -0.496 18.505 19.000 0.002 0.000 0.811 60 A HN 0.110 nan 8.150 nan 0.000 0.451 61 I N -0.341 120.230 120.570 0.002 0.000 2.353 61 I HA -0.158 4.012 4.170 0.000 0.000 0.248 61 I C 2.151 178.269 176.117 0.002 0.000 1.119 61 I CA 1.390 62.692 61.300 0.002 0.000 1.417 61 I CB -1.235 36.766 38.000 0.003 0.000 1.078 61 I HN 0.358 nan 8.210 nan 0.000 0.421 62 K N 0.809 121.210 120.400 0.002 0.000 2.147 62 K HA -0.123 4.197 4.320 0.000 0.000 0.205 62 K C 1.660 178.261 176.600 0.002 0.000 1.049 62 K CA 1.056 57.344 56.287 0.002 0.000 0.936 62 K CB -0.084 32.418 32.500 0.002 0.000 0.722 62 K HN 0.342 nan 8.250 nan 0.000 0.446 63 N N 0.986 119.687 118.700 0.002 0.000 2.396 63 N HA -0.112 4.628 4.740 0.000 0.000 0.180 63 N C 1.656 177.167 175.510 0.002 0.000 1.028 63 N CA 0.604 53.655 53.050 0.002 0.000 0.893 63 N CB -0.057 38.430 38.487 0.001 0.000 0.967 63 N HN 0.084 nan 8.380 nan 0.000 0.440 64 L N 0.553 121.777 121.223 0.002 0.000 2.072 64 L HA 0.062 4.402 4.340 0.000 0.000 0.205 64 L C 1.807 178.678 176.870 0.002 0.000 1.079 64 L CA 1.090 55.931 54.840 0.002 0.000 0.752 64 L CB -0.636 41.424 42.059 0.002 0.000 0.906 64 L HN -0.082 nan 8.230 nan 0.000 0.436 65 L N -0.131 121.093 121.223 0.002 0.000 2.042 65 L HA -0.238 4.102 4.340 0.000 0.000 0.210 65 L C 2.556 179.427 176.870 0.002 0.000 1.076 65 L CA 1.792 56.633 54.840 0.002 0.000 0.749 65 L CB -0.816 41.245 42.059 0.003 0.000 0.893 65 L HN 0.240 nan 8.230 nan 0.000 0.432 66 K N -1.042 119.359 120.400 0.002 0.000 2.002 66 K HA -0.152 4.168 4.320 0.000 0.000 0.209 66 K C 2.140 178.741 176.600 0.001 0.000 1.048 66 K CA 1.377 57.665 56.287 0.002 0.000 0.930 66 K CB -0.385 32.116 32.500 0.002 0.000 0.714 66 K HN 0.338 nan 8.250 nan 0.000 0.438 67 A N 1.208 124.029 122.820 0.001 0.000 1.851 67 A HA -0.159 4.161 4.320 0.000 0.000 0.216 67 A C 2.380 179.965 177.584 0.001 0.000 1.195 67 A CA 1.851 53.889 52.037 0.001 0.000 0.622 67 A CB -0.931 18.070 19.000 0.001 0.000 0.831 67 A HN 0.095 nan 8.150 nan 0.000 0.444 68 V N 0.038 119.953 119.914 0.001 0.000 2.469 68 V HA -0.212 3.908 4.120 0.000 0.000 0.251 68 V C 2.746 178.841 176.094 0.001 0.000 1.064 68 V CA 2.335 64.636 62.300 0.001 0.000 1.066 68 V CB -0.766 31.058 31.823 0.001 0.000 0.667 68 V HN 0.699 nan 8.190 nan 0.000 0.461 69 S N -0.321 115.380 115.700 0.001 0.000 2.446 69 S HA -0.073 4.397 4.470 0.000 0.000 0.225 69 S C 2.106 176.706 174.600 0.001 0.000 1.016 69 S CA 1.447 59.648 58.200 0.001 0.000 0.943 69 S CB -0.049 63.152 63.200 0.002 0.000 0.786 69 S HN 0.667 nan 8.310 nan 0.000 0.508 70 K N 0.905 121.305 120.400 0.001 0.000 2.099 70 K HA 0.273 4.593 4.320 0.000 0.000 0.203 70 K C 1.311 177.912 176.600 0.001 0.000 1.047 70 K CA 0.866 57.154 56.287 0.001 0.000 0.963 70 K CB -0.691 31.809 32.500 0.001 0.000 0.759 70 K HN 0.345 nan 8.250 nan 0.000 0.451 71 E N 1.108 121.309 120.200 0.001 0.000 2.148 71 E HA 0.447 4.797 4.350 0.000 0.000 0.308 71 E C -0.193 176.407 176.600 0.001 0.000 1.278 71 E CA 0.422 56.822 56.400 0.001 0.000 1.368 71 E CB -0.778 28.922 29.700 0.001 0.000 1.229 71 E HN 0.560 nan 8.360 nan 0.000 0.494 72 M N 0.000 119.600 119.600 0.001 0.000 2.572 72 M HA 0.000 4.480 4.480 0.000 0.000 0.227 72 M CA 0.000 nan 55.300 nan 0.000 0.988 72 M CB 0.000 nan 32.600 nan 0.000 1.302 72 M HN 0.000 nan 8.290 nan 0.000 0.411