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 1s1i_1_T DATA FIRST_RESID 59 DATA SEQUENCE YKVIEQPITS ETAMKKVEDG NILVFQVSMK ANKYQIKKAV KELYEVDVLK DATA SEQUENCE VNTLVRPNGT KKAYVRLTAD YDALDIA 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 59 Y HA 0.000 nan 4.550 nan 0.000 0.000 59 Y C 0.000 175.916 175.900 0.026 0.000 0.000 59 Y CA 0.000 58.112 58.100 0.020 0.000 0.000 59 Y CB 0.000 38.470 38.460 0.017 0.000 0.000 60 K N 3.700 123.506 120.400 -0.989 0.000 2.401 60 K HA 0.287 4.607 4.320 0.000 0.000 0.278 60 K C 0.896 177.378 176.600 -0.197 0.000 1.018 60 K CA 0.307 56.313 56.287 -0.469 0.000 0.981 60 K CB 2.133 34.318 32.500 -0.526 0.000 0.933 60 K HN 0.317 nan 8.250 nan 0.000 0.477 61 V N 3.349 123.230 119.914 -0.055 0.000 2.548 61 V HA -0.210 3.910 4.120 0.000 0.000 0.249 61 V C 1.981 178.085 176.094 0.016 0.000 1.055 61 V CA 1.698 63.989 62.300 -0.014 0.000 1.065 61 V CB -0.535 31.293 31.823 0.009 0.000 0.681 61 V HN 0.795 nan 8.190 nan 0.000 0.462 62 I N -0.589 120.018 120.570 0.063 0.000 2.163 62 I HA 0.114 4.284 4.170 0.000 0.000 0.240 62 I C 1.161 177.484 176.117 0.343 0.000 1.081 62 I CA 1.369 62.807 61.300 0.230 0.000 1.353 62 I CB -0.934 37.217 38.000 0.252 0.000 1.054 62 I HN 0.423 nan 8.210 nan 0.000 0.407 63 E N 0.891 121.171 120.200 0.134 0.000 8.077 63 E HA -0.262 4.088 4.350 0.000 0.000 0.162 63 E C -0.281 176.311 176.600 -0.014 0.000 1.458 63 E CA 1.541 58.005 56.400 0.108 0.000 2.527 63 E CB -0.758 29.069 29.700 0.211 0.000 1.500 63 E HN 0.788 nan 8.360 nan 0.000 0.455 64 Q N 0.368 120.074 119.800 -0.156 0.000 2.301 64 Q HA 0.728 5.068 4.340 0.000 0.000 0.267 64 Q C -2.306 173.309 176.000 -0.641 0.000 1.035 64 Q CA -2.020 53.487 55.803 -0.493 0.000 0.856 64 Q CB 1.865 30.451 28.738 -0.252 0.000 1.337 64 Q HN 0.371 nan 8.270 nan 0.000 0.450 65 P HA -0.157 nan 4.420 nan 0.000 0.267 65 P C -0.647 176.677 177.300 0.039 0.000 1.175 65 P CA 0.200 63.043 63.100 -0.429 0.000 0.763 65 P CB 0.490 32.027 31.700 -0.273 0.000 0.795 66 I N 2.415 123.137 120.570 0.254 0.000 2.321 66 I HA 0.239 4.409 4.170 0.000 0.000 0.291 66 I C -0.418 175.749 176.117 0.084 0.000 0.998 66 I CA -0.090 61.296 61.300 0.144 0.000 1.227 66 I CB 0.857 38.948 38.000 0.152 0.000 1.368 66 I HN 0.244 nan 8.210 nan 0.000 0.466 67 T N 6.080 120.656 114.554 0.036 0.000 2.770 67 T HA 0.731 5.081 4.350 0.000 0.000 0.283 67 T C -0.585 174.120 174.700 0.009 0.000 0.988 67 T CA -0.071 62.040 62.100 0.018 0.000 0.957 67 T CB 0.386 69.254 68.868 -0.000 0.000 0.930 67 T HN 0.759 nan 8.240 nan 0.000 0.443 68 S N 2.743 118.444 115.700 0.002 0.000 2.643 68 S HA 0.310 4.780 4.470 0.000 0.000 0.270 68 S C 0.713 175.304 174.600 -0.015 0.000 1.166 68 S CA -0.805 57.392 58.200 -0.006 0.000 0.815 68 S CB 1.682 64.879 63.200 -0.005 0.000 1.139 68 S HN 0.754 nan 8.310 nan 0.000 0.472 69 E N 1.070 121.259 120.200 -0.018 0.000 2.110 69 E HA -0.149 4.201 4.350 0.000 0.000 0.193 69 E C 1.761 178.340 176.600 -0.036 0.000 0.988 69 E CA 1.890 58.276 56.400 -0.023 0.000 0.804 69 E CB -0.275 29.413 29.700 -0.020 0.000 0.745 69 E HN 0.609 nan 8.360 nan 0.000 0.458 70 T N -0.200 114.328 114.554 -0.043 0.000 2.821 70 T HA -0.026 4.324 4.350 0.000 0.000 0.267 70 T C 1.786 176.433 174.700 -0.090 0.000 1.046 70 T CA 1.698 63.755 62.100 -0.070 0.000 1.139 70 T CB -0.220 68.600 68.868 -0.080 0.000 0.871 70 T HN 0.283 nan 8.240 nan 0.000 0.454 71 A N 3.125 125.907 122.820 -0.064 0.000 1.877 71 A HA -0.043 4.277 4.320 0.000 0.000 0.216 71 A C 2.478 180.035 177.584 -0.044 0.000 1.186 71 A CA 2.145 54.148 52.037 -0.057 0.000 0.620 71 A CB -0.752 18.242 19.000 -0.009 0.000 0.822 71 A HN 0.693 nan 8.150 nan 0.000 0.443 72 M N -0.720 118.862 119.600 -0.030 0.000 2.213 72 M HA -0.102 4.378 4.480 0.000 0.000 0.263 72 M C 1.680 177.962 176.300 -0.030 0.000 1.062 72 M CA 2.691 57.977 55.300 -0.023 0.000 1.105 72 M CB -0.942 31.647 32.600 -0.017 0.000 1.385 72 M HN 0.217 nan 8.290 nan 0.000 0.417 73 K N 1.298 121.672 120.400 -0.043 0.000 2.057 73 K HA -0.159 4.161 4.320 0.000 0.000 0.207 73 K C 2.066 178.636 176.600 -0.051 0.000 1.049 73 K CA 1.978 58.239 56.287 -0.044 0.000 0.931 73 K CB -0.353 32.116 32.500 -0.052 0.000 0.714 73 K HN 0.317 nan 8.250 nan 0.000 0.440 74 K N 0.384 120.735 120.400 -0.082 0.000 2.057 74 K HA -0.046 4.274 4.320 0.000 0.000 0.207 74 K C 0.121 176.702 176.600 -0.032 0.000 1.049 74 K CA 1.350 57.584 56.287 -0.089 0.000 0.931 74 K CB -0.234 32.157 32.500 -0.181 0.000 0.714 74 K HN 0.130 nan 8.250 nan 0.000 0.440 75 V N -0.127 119.775 119.914 -0.019 0.000 2.149 75 V HA 0.318 4.438 4.120 0.000 0.000 0.245 75 V C 0.272 176.365 176.094 -0.001 0.000 1.349 75 V CA 0.182 62.486 62.300 0.007 0.000 1.289 75 V CB -0.552 31.281 31.823 0.016 0.000 1.401 75 V HN 0.433 nan 8.190 nan 0.000 0.501 76 E N 2.192 122.391 120.200 -0.002 0.000 1.399 76 E HA 0.035 4.385 4.350 0.000 0.000 0.133 76 E C -1.113 175.485 176.600 -0.003 0.000 2.407 76 E CA -0.006 56.390 56.400 -0.006 0.000 1.448 76 E CB -0.060 29.632 29.700 -0.013 0.000 0.887 76 E HN 0.676 nan 8.360 nan 0.000 0.894 77 D N 1.292 121.687 120.400 -0.008 0.000 2.424 77 D HA 0.375 5.015 4.640 0.000 0.000 0.244 77 D C 0.544 176.844 176.300 0.000 0.000 1.134 77 D CA 1.241 55.239 54.000 -0.003 0.000 0.881 77 D CB 0.931 41.727 40.800 -0.007 0.000 1.191 77 D HN 0.779 nan 8.370 nan 0.000 0.445 78 G N 2.881 111.689 108.800 0.013 0.000 2.879 78 G HA2 -0.225 3.735 3.960 0.000 0.000 0.686 78 G HA3 -0.225 3.735 3.960 0.000 0.000 0.686 78 G C 0.325 175.246 174.900 0.036 0.000 1.115 78 G CA -0.102 45.014 45.100 0.028 0.000 0.770 78 G HN 0.583 nan 8.290 nan 0.000 0.601 79 N N 0.100 118.834 118.700 0.057 0.000 2.109 79 N HA 0.283 5.023 4.740 0.000 0.000 0.188 79 N C 1.289 176.846 175.510 0.078 0.000 1.034 79 N CA 1.526 54.617 53.050 0.069 0.000 0.846 79 N CB 0.376 38.920 38.487 0.095 0.000 1.010 79 N HN 0.744 nan 8.380 nan 0.000 0.425 80 I N -1.181 119.445 120.570 0.093 0.000 3.339 80 I HA 0.301 4.471 4.170 0.000 0.000 0.318 80 I C -2.003 174.182 176.117 0.114 0.000 1.300 80 I CA -0.938 60.420 61.300 0.097 0.000 0.906 80 I CB 1.907 39.981 38.000 0.124 0.000 1.317 80 I HN -0.134 nan 8.210 nan 0.000 0.492 81 L N 1.804 123.090 121.223 0.106 0.000 3.119 81 L HA 0.832 5.173 4.340 0.000 0.000 0.283 81 L C -1.602 175.339 176.870 0.119 0.000 1.028 81 L CA -0.414 54.508 54.840 0.136 0.000 0.975 81 L CB 0.398 42.510 42.059 0.088 0.000 1.543 81 L HN 0.758 nan 8.230 nan 0.000 0.390 82 V N -2.603 117.379 119.914 0.113 0.000 3.129 82 V HA 0.687 4.808 4.120 0.000 0.000 0.310 82 V C -0.460 175.689 176.094 0.091 0.000 1.593 82 V CA -0.566 61.814 62.300 0.133 0.000 0.995 82 V CB 1.310 33.095 31.823 -0.064 0.000 1.033 82 V HN 1.242 nan 8.190 nan 0.000 0.482 83 F N 1.373 121.349 119.950 0.043 0.000 2.378 83 F HA 0.950 5.477 4.527 0.000 0.000 0.325 83 F C -0.085 175.731 175.800 0.027 0.000 1.097 83 F CA -0.190 57.828 58.000 0.029 0.000 1.079 83 F CB 0.866 39.873 39.000 0.011 0.000 1.240 83 F HN 1.035 nan 8.300 nan 0.000 0.519 84 Q N 0.784 120.660 119.800 0.127 0.000 2.832 84 Q HA 0.783 5.123 4.340 0.000 0.000 0.322 84 Q C -2.332 173.732 176.000 0.108 0.000 0.842 84 Q CA -1.051 54.776 55.803 0.041 0.000 0.780 84 Q CB 2.210 30.859 28.738 -0.148 0.000 1.411 84 Q HN 0.807 nan 8.270 nan 0.000 0.490 85 V N -0.670 119.281 119.914 0.060 0.000 3.065 85 V HA 0.600 4.720 4.120 0.000 0.000 0.312 85 V C -1.243 174.853 176.094 0.003 0.000 1.412 85 V CA -0.019 62.306 62.300 0.040 0.000 1.039 85 V CB 2.080 33.930 31.823 0.044 0.000 1.077 85 V HN 1.134 nan 8.190 nan 0.000 0.473 86 S N 1.116 116.812 115.700 -0.007 0.000 3.368 86 S HA -0.204 4.266 4.470 0.000 0.000 0.470 86 S C 0.521 175.114 174.600 -0.010 0.000 0.774 86 S CA 1.167 59.359 58.200 -0.013 0.000 1.368 86 S CB -0.991 62.199 63.200 -0.017 0.000 0.978 86 S HN 0.957 nan 8.310 nan 0.000 0.717 87 M N 1.974 121.571 119.600 -0.006 0.000 2.149 87 M HA -0.087 4.393 4.480 0.000 0.000 0.261 87 M C 0.764 177.061 176.300 -0.006 0.000 1.064 87 M CA 1.544 56.841 55.300 -0.006 0.000 1.102 87 M CB 0.024 32.623 32.600 -0.001 0.000 1.369 87 M HN 0.257 nan 8.290 nan 0.000 0.408 88 K N 1.967 122.367 120.400 -0.000 0.000 2.307 88 K HA 0.382 4.702 4.320 0.000 0.000 0.240 88 K C -1.112 175.490 176.600 0.004 0.000 1.214 88 K CA 0.089 56.378 56.287 0.004 0.000 1.149 88 K CB -0.612 31.895 32.500 0.011 0.000 1.668 88 K HN 0.330 nan 8.250 nan 0.000 0.314 89 A N 2.004 124.822 122.820 -0.004 0.000 2.515 89 A HA 0.543 4.863 4.320 0.000 0.000 0.298 89 A C -0.306 177.272 177.584 -0.010 0.000 1.059 89 A CA -0.856 51.178 52.037 -0.005 0.000 0.698 89 A CB 1.334 20.323 19.000 -0.019 0.000 1.289 89 A HN 0.373 nan 8.150 nan 0.000 0.404 90 N N 0.334 119.036 118.700 0.004 0.000 2.593 90 N HA 0.273 5.013 4.740 0.000 0.000 0.304 90 N C 0.260 175.738 175.510 -0.054 0.000 1.296 90 N CA -0.387 52.664 53.050 0.002 0.000 0.950 90 N CB 0.544 39.079 38.487 0.080 0.000 1.127 90 N HN 0.700 nan 8.380 nan 0.000 0.587 91 K N -0.086 120.233 120.400 -0.135 0.000 2.358 91 K HA 0.079 4.399 4.320 0.000 0.000 0.197 91 K C 1.018 177.432 176.600 -0.311 0.000 1.025 91 K CA 0.602 56.749 56.287 -0.232 0.000 1.104 91 K CB -0.429 31.894 32.500 -0.296 0.000 0.855 91 K HN 0.457 nan 8.250 nan 0.000 0.531 92 Y N 2.228 122.499 120.300 -0.047 0.000 2.243 92 Y HA 0.036 4.587 4.550 0.000 0.000 0.293 92 Y C 2.613 178.488 175.900 -0.041 0.000 1.124 92 Y CA 1.091 59.166 58.100 -0.042 0.000 1.159 92 Y CB -0.033 38.407 38.460 -0.032 0.000 1.008 92 Y HN 0.028 nan 8.280 nan 0.000 0.527 93 Q N 0.374 120.241 119.800 0.111 0.000 2.084 93 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 93 Q C 0.456 176.461 176.000 0.008 0.000 0.978 93 Q CA 1.117 56.953 55.803 0.056 0.000 0.844 93 Q CB -0.317 28.444 28.738 0.038 0.000 0.898 93 Q HN 0.441 nan 8.270 nan 0.000 0.426 94 I N 1.462 122.010 120.570 -0.037 0.000 2.281 94 I HA 0.069 4.239 4.170 0.000 0.000 0.293 94 I C 0.710 176.776 176.117 -0.085 0.000 1.085 94 I CA 0.033 61.287 61.300 -0.078 0.000 1.257 94 I CB 0.552 38.473 38.000 -0.132 0.000 1.430 94 I HN 0.068 nan 8.210 nan 0.000 0.489 95 K N 5.113 125.478 120.400 -0.058 0.000 2.510 95 K HA -0.091 4.229 4.320 0.000 0.000 0.229 95 K C 1.165 177.740 176.600 -0.041 0.000 2.786 95 K CA 0.487 56.742 56.287 -0.053 0.000 1.420 95 K CB -0.630 31.854 32.500 -0.028 0.000 3.028 95 K HN 0.106 nan 8.250 nan 0.000 0.340 96 K N 1.460 121.856 120.400 -0.007 0.000 2.002 96 K HA 0.274 4.594 4.320 0.000 0.000 0.209 96 K C 0.305 176.891 176.600 -0.023 0.000 1.048 96 K CA 1.800 58.081 56.287 -0.011 0.000 0.930 96 K CB -0.439 32.071 32.500 0.016 0.000 0.714 96 K HN 0.356 nan 8.250 nan 0.000 0.438 97 A N 0.462 123.279 122.820 -0.004 0.000 2.923 97 A HA 0.476 4.796 4.320 0.000 0.000 0.306 97 A C -0.049 177.546 177.584 0.018 0.000 1.542 97 A CA -0.422 51.624 52.037 0.015 0.000 1.225 97 A CB 0.198 19.220 19.000 0.036 0.000 1.147 97 A HN 0.149 nan 8.150 nan 0.000 0.542 98 V N 1.612 121.521 119.914 -0.008 0.000 4.496 98 V HA -0.029 4.091 4.120 0.000 0.000 0.146 98 V C 1.950 177.918 176.094 -0.209 0.000 1.365 98 V CA 0.858 63.168 62.300 0.016 0.000 1.001 98 V CB -0.496 31.309 31.823 -0.030 0.000 1.083 98 V HN 0.663 nan 8.190 nan 0.000 0.624 99 K N 1.526 121.748 120.400 -0.297 0.000 2.097 99 K HA -0.136 4.184 4.320 0.000 0.000 0.205 99 K C 1.950 178.386 176.600 -0.273 0.000 1.050 99 K CA 2.237 58.285 56.287 -0.398 0.000 0.938 99 K CB -0.239 32.129 32.500 -0.220 0.000 0.718 99 K HN 0.473 nan 8.250 nan 0.000 0.442 100 E N 0.819 120.941 120.200 -0.130 0.000 2.118 100 E HA -0.192 4.158 4.350 0.000 0.000 0.195 100 E C 1.875 178.450 176.600 -0.042 0.000 0.992 100 E CA 1.306 57.668 56.400 -0.063 0.000 0.804 100 E CB -0.130 29.563 29.700 -0.012 0.000 0.741 100 E HN 0.446 nan 8.360 nan 0.000 0.458 101 L N -0.258 120.961 121.223 -0.007 0.000 2.005 101 L HA -0.109 4.231 4.340 0.000 0.000 0.207 101 L C 1.229 178.186 176.870 0.144 0.000 1.072 101 L CA 1.298 56.209 54.840 0.117 0.000 0.744 101 L CB -0.420 41.820 42.059 0.302 0.000 0.895 101 L HN 0.159 nan 8.230 nan 0.000 0.433 102 Y N -1.472 118.800 120.300 -0.047 0.000 2.665 102 Y HA 0.450 5.000 4.550 0.000 0.000 0.336 102 Y C -0.393 175.428 175.900 -0.132 0.000 1.085 102 Y CA -2.237 55.804 58.100 -0.099 0.000 1.096 102 Y CB 0.298 38.663 38.460 -0.158 0.000 1.301 102 Y HN 0.046 nan 8.280 nan 0.000 0.493 103 E N 1.395 121.538 120.200 -0.096 0.000 1.993 103 E HA 0.619 4.969 4.350 0.000 0.000 0.271 103 E C -1.381 175.085 176.600 -0.222 0.000 1.008 103 E CA -0.565 55.741 56.400 -0.158 0.000 0.814 103 E CB 0.930 30.612 29.700 -0.031 0.000 1.098 103 E HN 0.508 nan 8.360 nan 0.000 0.407 104 V N 2.037 121.751 119.914 -0.333 0.000 3.167 104 V HA 0.182 4.302 4.120 0.000 0.000 0.293 104 V C -1.251 174.733 176.094 -0.185 0.000 1.379 104 V CA -1.166 61.013 62.300 -0.201 0.000 1.019 104 V CB 2.457 34.193 31.823 -0.145 0.000 1.115 104 V HN 0.631 nan 8.190 nan 0.000 0.442 105 D N 1.884 122.254 120.400 -0.049 0.000 2.193 105 D HA 0.533 5.173 4.640 0.000 0.000 0.244 105 D C -0.278 176.011 176.300 -0.019 0.000 1.064 105 D CA -0.051 53.920 54.000 -0.049 0.000 0.845 105 D CB 2.031 42.825 40.800 -0.011 0.000 1.148 105 D HN 0.561 nan 8.370 nan 0.000 0.464 106 V N 1.695 121.585 119.914 -0.040 0.000 2.333 106 V HA 0.286 4.406 4.120 0.000 0.000 0.274 106 V C 1.266 177.355 176.094 -0.009 0.000 1.028 106 V CA -0.657 61.637 62.300 -0.010 0.000 0.851 106 V CB 1.072 32.880 31.823 -0.026 0.000 1.000 106 V HN 0.560 nan 8.190 nan 0.000 0.456 107 L N 2.570 123.797 121.223 0.008 0.000 2.005 107 L HA 0.179 4.519 4.340 0.000 0.000 0.207 107 L C 0.839 177.696 176.870 -0.021 0.000 1.072 107 L CA 1.528 56.369 54.840 0.002 0.000 0.744 107 L CB 0.114 42.182 42.059 0.014 0.000 0.895 107 L HN 0.639 nan 8.230 nan 0.000 0.433 108 K N -0.256 120.124 120.400 -0.033 0.000 2.501 108 K HA 0.380 4.700 4.320 0.000 0.000 0.252 108 K C -1.596 174.939 176.600 -0.108 0.000 0.934 108 K CA -0.374 55.868 56.287 -0.076 0.000 0.797 108 K CB 2.519 34.977 32.500 -0.070 0.000 1.270 108 K HN -0.124 nan 8.250 nan 0.000 0.431 109 V N 2.954 122.767 119.914 -0.169 0.000 2.448 109 V HA 0.433 4.553 4.120 0.000 0.000 0.295 109 V C -0.397 175.526 176.094 -0.285 0.000 1.025 109 V CA -0.438 61.732 62.300 -0.217 0.000 0.859 109 V CB 1.499 33.202 31.823 -0.202 0.000 0.988 109 V HN 0.782 nan 8.190 nan 0.000 0.431 110 N N 3.045 121.497 118.700 -0.413 0.000 2.547 110 N HA 0.689 5.429 4.740 0.000 0.000 0.301 110 N C -0.365 174.949 175.510 -0.326 0.000 1.328 110 N CA -0.385 52.419 53.050 -0.410 0.000 0.932 110 N CB 0.934 39.068 38.487 -0.588 0.000 1.104 110 N HN 0.797 nan 8.380 nan 0.000 0.548 111 T N -0.338 114.059 114.554 -0.261 0.000 2.716 111 T HA 0.715 5.065 4.350 0.000 0.000 0.286 111 T C -1.683 172.949 174.700 -0.114 0.000 1.052 111 T CA -0.512 61.489 62.100 -0.165 0.000 1.024 111 T CB 1.473 70.267 68.868 -0.123 0.000 1.349 111 T HN 0.329 nan 8.240 nan 0.000 0.525 112 L N 0.929 122.118 121.223 -0.057 0.000 3.882 112 L HA 0.271 4.611 4.340 0.000 0.000 0.266 112 L C 0.632 177.499 176.870 -0.005 0.000 1.003 112 L CA -0.501 54.332 54.840 -0.012 0.000 1.166 112 L CB 0.303 42.383 42.059 0.035 0.000 1.952 112 L HN 0.540 nan 8.230 nan 0.000 0.567 113 V N 2.034 121.947 119.914 -0.002 0.000 2.229 113 V HA 0.329 4.449 4.120 0.000 0.000 0.243 113 V C 1.429 177.528 176.094 0.009 0.000 1.042 113 V CA 1.580 63.880 62.300 0.000 0.000 1.000 113 V CB -0.456 31.368 31.823 0.000 0.000 0.637 113 V HN 1.023 nan 8.190 nan 0.000 0.446 114 R N -1.146 119.363 120.500 0.014 0.000 4.690 114 R HA 0.239 4.579 4.340 0.000 0.000 0.118 114 R C -2.641 173.669 176.300 0.017 0.000 0.812 114 R CA 0.226 56.336 56.100 0.018 0.000 0.496 114 R CB -1.805 28.504 30.300 0.016 0.000 1.863 114 R HN 0.437 nan 8.270 nan 0.000 0.339 115 P HA 0.465 nan 4.420 nan 0.000 0.276 115 P C -0.038 177.269 177.300 0.012 0.000 1.230 115 P CA 0.144 63.250 63.100 0.011 0.000 0.776 115 P CB 0.591 32.296 31.700 0.009 0.000 0.888 116 N N 0.753 119.460 118.700 0.012 0.000 2.149 116 N HA -0.018 4.722 4.740 0.000 0.000 0.311 116 N C 0.836 176.353 175.510 0.011 0.000 1.063 116 N CA 0.997 54.055 53.050 0.013 0.000 0.690 116 N CB 0.073 38.571 38.487 0.017 0.000 1.958 116 N HN 0.548 nan 8.380 nan 0.000 0.766 117 G N 0.757 109.563 108.800 0.010 0.000 2.159 117 G HA2 -0.263 3.697 3.960 0.000 0.000 0.227 117 G HA3 -0.263 3.697 3.960 0.000 0.000 0.227 117 G C 0.251 175.157 174.900 0.010 0.000 0.986 117 G CA 1.178 46.283 45.100 0.009 0.000 0.651 117 G HN 0.796 nan 8.290 nan 0.000 0.523 118 T N -3.198 111.364 114.554 0.012 0.000 2.644 118 T HA 0.841 5.192 4.350 0.000 0.000 0.253 118 T C -0.398 174.309 174.700 0.012 0.000 0.910 118 T CA -0.581 61.527 62.100 0.014 0.000 1.066 118 T CB 2.402 71.283 68.868 0.022 0.000 1.484 118 T HN 0.149 nan 8.240 nan 0.000 0.560 119 K N 0.029 120.437 120.400 0.013 0.000 2.443 119 K HA 0.736 5.056 4.320 0.000 0.000 0.251 119 K C -1.135 175.471 176.600 0.010 0.000 0.972 119 K CA -0.754 55.535 56.287 0.003 0.000 0.833 119 K CB 2.423 34.916 32.500 -0.012 0.000 1.317 119 K HN 0.687 nan 8.250 nan 0.000 0.441 120 K N -0.093 120.309 120.400 0.003 0.000 2.435 120 K HA 0.781 5.101 4.320 0.000 0.000 0.251 120 K C -1.965 174.620 176.600 -0.025 0.000 0.954 120 K CA -0.611 55.686 56.287 0.016 0.000 0.820 120 K CB 2.085 34.623 32.500 0.063 0.000 1.292 120 K HN 0.642 nan 8.250 nan 0.000 0.436 121 A N 2.926 125.713 122.820 -0.055 0.000 2.456 121 A HA 0.471 4.791 4.320 0.000 0.000 0.288 121 A C -2.014 175.513 177.584 -0.095 0.000 1.042 121 A CA -0.756 51.203 52.037 -0.129 0.000 0.738 121 A CB 0.343 19.236 19.000 -0.179 0.000 1.266 121 A HN 0.698 nan 8.150 nan 0.000 0.407 122 Y N 1.118 121.361 120.300 -0.096 0.000 2.334 122 Y HA 0.734 5.284 4.550 0.000 0.000 0.336 122 Y C -0.659 175.198 175.900 -0.071 0.000 0.960 122 Y CA -1.418 56.633 58.100 -0.080 0.000 1.164 122 Y CB 0.896 39.331 38.460 -0.041 0.000 1.155 122 Y HN 0.324 nan 8.280 nan 0.000 0.478 123 V N 5.338 125.256 119.914 0.008 0.000 2.612 123 V HA 0.583 4.703 4.120 0.000 0.000 0.301 123 V C -0.170 175.970 176.094 0.076 0.000 1.046 123 V CA -0.992 61.295 62.300 -0.022 0.000 0.946 123 V CB 1.647 33.449 31.823 -0.036 0.000 1.003 123 V HN 0.932 nan 8.190 nan 0.000 0.459 124 R N 2.676 123.216 120.500 0.066 0.000 2.807 124 R HA 0.662 5.002 4.340 0.000 0.000 0.276 124 R C -0.962 175.392 176.300 0.090 0.000 0.979 124 R CA -0.718 55.444 56.100 0.103 0.000 0.928 124 R CB 1.681 32.049 30.300 0.113 0.000 1.191 124 R HN 0.661 nan 8.270 nan 0.000 0.471 125 L N 0.358 121.653 121.223 0.119 0.000 2.598 125 L HA 0.321 4.661 4.340 0.000 0.000 0.202 125 L C 0.739 177.666 176.870 0.096 0.000 1.190 125 L CA -0.343 54.575 54.840 0.131 0.000 0.869 125 L CB 0.681 42.866 42.059 0.210 0.000 1.529 125 L HN 0.789 nan 8.230 nan 0.000 0.520 126 T N -2.338 112.277 114.554 0.102 0.000 3.427 126 T HA 0.529 4.879 4.350 0.000 0.000 0.306 126 T C 0.330 175.076 174.700 0.076 0.000 1.733 126 T CA -0.100 62.043 62.100 0.072 0.000 1.599 126 T CB 0.743 69.642 68.868 0.053 0.000 0.964 126 T HN 0.865 nan 8.240 nan 0.000 0.701 127 A N 2.212 125.075 122.820 0.072 0.000 2.790 127 A HA -0.203 4.117 4.320 0.000 0.000 0.277 127 A C 1.221 178.841 177.584 0.060 0.000 1.435 127 A CA 1.681 53.751 52.037 0.055 0.000 0.877 127 A CB -2.072 16.951 19.000 0.040 0.000 1.007 127 A HN 0.972 nan 8.150 nan 0.000 0.613 128 D N -4.444 116.012 120.400 0.094 0.000 2.410 128 D HA 0.294 4.934 4.640 0.000 0.000 0.275 128 D C 0.017 176.395 176.300 0.131 0.000 1.152 128 D CA 0.434 54.489 54.000 0.092 0.000 0.825 128 D CB -0.209 40.652 40.800 0.102 0.000 1.312 128 D HN 0.573 nan 8.370 nan 0.000 0.532 129 Y N 0.845 121.179 120.300 0.057 0.000 2.499 129 Y HA 0.480 5.030 4.550 0.000 0.000 0.347 129 Y C -0.633 175.304 175.900 0.062 0.000 0.987 129 Y CA -0.962 57.182 58.100 0.073 0.000 1.044 129 Y CB 2.121 40.656 38.460 0.124 0.000 1.245 129 Y HN -0.268 nan 8.280 nan 0.000 0.461 130 D N 1.981 122.205 120.400 -0.295 0.000 2.506 130 D HA 0.540 5.180 4.640 0.000 0.000 0.272 130 D C -0.880 175.493 176.300 0.123 0.000 1.214 130 D CA -0.272 53.673 54.000 -0.092 0.000 1.067 130 D CB 1.296 41.976 40.800 -0.201 0.000 1.117 130 D HN 0.712 nan 8.370 nan 0.000 0.578 131 A N 0.911 123.772 122.820 0.068 0.000 2.451 131 A HA 0.276 4.597 4.320 0.000 0.000 0.266 131 A C 1.636 179.273 177.584 0.088 0.000 1.119 131 A CA -0.236 51.852 52.037 0.084 0.000 0.786 131 A CB -0.565 18.457 19.000 0.038 0.000 1.061 131 A HN 0.579 nan 8.150 nan 0.000 0.503 132 L N 2.238 123.528 121.223 0.112 0.000 1.976 132 L HA -0.105 4.235 4.340 0.000 0.000 0.209 132 L C 1.190 178.078 176.870 0.030 0.000 1.071 132 L CA 1.670 56.579 54.840 0.114 0.000 0.746 132 L CB -1.009 41.022 42.059 -0.047 0.000 0.890 132 L HN 0.836 nan 8.230 nan 0.000 0.432 133 D N 0.744 121.138 120.400 -0.011 0.000 2.860 133 D HA -0.308 4.332 4.640 0.000 0.000 0.229 133 D C 0.023 176.313 176.300 -0.016 0.000 1.169 133 D CA 1.215 55.205 54.000 -0.016 0.000 0.737 133 D CB -1.730 39.065 40.800 -0.007 0.000 1.080 133 D HN 0.668 nan 8.370 nan 0.000 0.424 134 I N -1.717 118.842 120.570 -0.019 0.000 2.696 134 I HA 0.402 4.572 4.170 0.000 0.000 0.287 134 I C -0.265 175.849 176.117 -0.005 0.000 1.702 134 I CA -0.010 61.284 61.300 -0.010 0.000 1.070 134 I CB 0.907 38.910 38.000 0.006 0.000 1.569 134 I HN 0.192 nan 8.210 nan 0.000 0.455 135 A N 0.000 122.811 122.820 -0.014 0.000 0.000 135 A HA 0.000 4.320 4.320 0.000 0.000 0.000 135 A CA 0.000 52.034 52.037 -0.004 0.000 0.000 135 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 135 A HN 0.000 nan 8.150 nan 0.000 0.000