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 2zfh_1_A DATA FIRST_RESID 61 DATA SEQUENCE SGYVPGSVSA AFVTCPNEKV AKEIARAVVE KRLAACVNLI PQITSIYEWK DATA SEQUENCE GKIEEDSEVL MMIKTQSSLV PALTDFVRSV HPYEVAEVIA LPVEQGNFPY DATA SEQUENCE LQWVRQVTE 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.707 174.600 0.178 0.000 1.055 61 S CA 0.000 58.269 58.200 0.115 0.000 1.107 61 S CB 0.000 63.237 63.200 0.061 0.000 0.593 62 G N -0.491 108.334 108.800 0.042 0.000 3.008 62 G HA2 0.700 4.661 3.960 0.002 0.000 0.181 62 G HA3 0.700 4.661 3.960 0.002 0.000 0.181 62 G C -1.957 172.645 174.900 -0.497 0.000 1.309 62 G CA -0.356 44.667 45.100 -0.128 0.000 1.009 62 G HN 0.724 nan 8.290 nan 0.000 0.584 63 Y N -0.860 118.967 120.300 -0.788 0.000 2.442 63 Y HA 0.495 5.046 4.550 0.002 0.000 0.330 63 Y C -1.027 174.677 175.900 -0.326 0.000 1.100 63 Y CA -1.064 56.648 58.100 -0.647 0.000 1.034 63 Y CB 1.772 39.630 38.460 -1.004 0.000 1.285 63 Y HN 0.376 nan 8.280 nan 0.000 0.440 64 V N 8.487 127.855 119.914 -0.911 0.000 2.389 64 V HA 0.300 4.422 4.120 0.002 0.000 0.264 64 V C -2.152 173.353 176.094 -0.982 0.000 1.049 64 V CA -1.821 60.069 62.300 -0.684 0.000 0.932 64 V CB 0.603 32.173 31.823 -0.423 0.000 1.011 64 V HN 0.659 nan 8.190 nan 0.000 0.475 65 P HA 0.148 nan 4.420 nan 0.000 0.262 65 P C 1.043 178.231 177.300 -0.186 0.000 1.182 65 P CA 1.421 64.372 63.100 -0.249 0.000 0.761 65 P CB 0.548 32.222 31.700 -0.043 0.000 0.795 66 G N 2.559 111.338 108.800 -0.034 0.000 2.179 66 G HA2 -0.322 3.640 3.960 0.002 0.000 0.260 66 G HA3 -0.322 3.640 3.960 0.002 0.000 0.260 66 G C 1.247 176.130 174.900 -0.028 0.000 0.977 66 G CA 0.609 45.712 45.100 0.004 0.000 0.641 66 G HN 0.583 nan 8.290 nan 0.000 0.533 67 S N -1.292 114.327 115.700 -0.135 0.000 2.453 67 S HA 0.414 4.885 4.470 0.002 0.000 0.231 67 S C 0.927 175.542 174.600 0.025 0.000 1.005 67 S CA 1.083 59.221 58.200 -0.102 0.000 0.949 67 S CB 0.432 63.498 63.200 -0.223 0.000 0.774 67 S HN 0.951 nan 8.310 nan 0.000 0.510 68 V N 1.244 121.255 119.914 0.162 0.000 2.715 68 V HA 0.669 4.790 4.120 0.002 0.000 0.310 68 V C -0.210 175.957 176.094 0.121 0.000 1.054 68 V CA -0.567 61.821 62.300 0.147 0.000 0.928 68 V CB 1.944 33.886 31.823 0.198 0.000 1.007 68 V HN 0.350 nan 8.190 nan 0.000 0.437 69 S N 1.594 117.332 115.700 0.063 0.000 2.632 69 S HA 0.876 5.347 4.470 0.002 0.000 0.289 69 S C -0.552 174.061 174.600 0.023 0.000 1.115 69 S CA -0.467 57.765 58.200 0.054 0.000 0.889 69 S CB 1.987 65.209 63.200 0.038 0.000 1.116 69 S HN 1.072 nan 8.310 nan 0.000 0.486 70 A N 1.031 123.859 122.820 0.014 0.000 2.304 70 A HA 0.827 5.149 4.320 0.002 0.000 0.314 70 A C -0.362 177.151 177.584 -0.119 0.000 1.187 70 A CA -0.623 51.365 52.037 -0.082 0.000 0.810 70 A CB 0.605 19.562 19.000 -0.072 0.000 1.183 70 A HN 0.991 nan 8.150 nan 0.000 0.487 71 A N 1.984 124.688 122.820 -0.195 0.000 2.325 71 A HA 0.853 5.174 4.320 0.002 0.000 0.333 71 A C -1.053 176.357 177.584 -0.289 0.000 1.155 71 A CA -0.372 51.596 52.037 -0.115 0.000 0.814 71 A CB 0.479 19.454 19.000 -0.043 0.000 1.206 71 A HN 0.683 nan 8.150 nan 0.000 0.482 72 F N 1.087 121.048 119.950 0.019 0.000 2.469 72 F HA 0.597 5.126 4.527 0.003 0.000 0.332 72 F C -0.083 175.719 175.800 0.002 0.000 1.103 72 F CA -0.381 57.629 58.000 0.016 0.000 0.979 72 F CB 2.474 41.484 39.000 0.016 0.000 1.137 72 F HN 0.293 nan 8.300 nan 0.000 0.463 73 V N 1.499 121.506 119.914 0.155 0.000 2.686 73 V HA 0.494 4.615 4.120 0.002 0.000 0.306 73 V C -0.512 175.631 176.094 0.081 0.000 1.065 73 V CA -0.984 61.361 62.300 0.074 0.000 0.894 73 V CB 2.183 34.029 31.823 0.038 0.000 1.004 73 V HN 0.803 nan 8.190 nan 0.000 0.424 74 T N 0.623 115.204 114.554 0.044 0.000 2.867 74 T HA 0.729 5.080 4.350 0.002 0.000 0.282 74 T C -0.389 174.331 174.700 0.034 0.000 1.000 74 T CA -0.502 61.630 62.100 0.055 0.000 1.042 74 T CB 1.291 70.201 68.868 0.070 0.000 0.973 74 T HN 0.674 nan 8.240 nan 0.000 0.465 75 C N 4.349 123.656 119.300 0.012 0.000 2.779 75 C HA 0.609 5.071 4.460 0.002 0.000 0.314 75 C C -1.134 173.821 174.990 -0.057 0.000 1.231 75 C CA -1.505 57.452 59.018 -0.101 0.000 1.652 75 C CB 2.322 29.996 27.740 -0.110 0.000 2.198 75 C HN 0.707 nan 8.230 nan 0.000 0.483 76 P HA -0.084 nan 4.420 nan 0.000 0.221 76 P C -0.258 177.069 177.300 0.045 0.000 1.150 76 P CA 1.561 64.719 63.100 0.097 0.000 0.800 76 P CB 0.085 31.889 31.700 0.174 0.000 0.787 77 N N -2.589 116.107 118.700 -0.007 0.000 3.116 77 N HA 0.052 4.793 4.740 0.002 0.000 0.244 77 N C 0.535 176.036 175.510 -0.014 0.000 1.485 77 N CA -0.827 52.223 53.050 0.000 0.000 0.884 77 N CB 0.251 38.740 38.487 0.003 0.000 1.415 77 N HN -0.309 nan 8.380 nan 0.000 0.524 78 E N 0.114 120.312 120.200 -0.003 0.000 2.118 78 E HA -0.265 4.087 4.350 0.002 0.000 0.195 78 E C 1.293 177.886 176.600 -0.013 0.000 0.992 78 E CA 1.369 57.767 56.400 -0.003 0.000 0.804 78 E CB 0.061 29.764 29.700 0.004 0.000 0.741 78 E HN 0.571 nan 8.360 nan 0.000 0.458 79 K N 0.102 120.492 120.400 -0.017 0.000 2.026 79 K HA -0.142 4.179 4.320 0.002 0.000 0.208 79 K C 2.030 178.607 176.600 -0.038 0.000 1.048 79 K CA 1.540 57.814 56.287 -0.021 0.000 0.929 79 K CB 0.010 32.499 32.500 -0.019 0.000 0.713 79 K HN 0.058 nan 8.250 nan 0.000 0.439 80 V N 1.284 121.160 119.914 -0.064 0.000 2.307 80 V HA -0.215 3.906 4.120 0.002 0.000 0.245 80 V C 2.474 178.510 176.094 -0.096 0.000 1.045 80 V CA 1.883 64.117 62.300 -0.110 0.000 1.024 80 V CB -0.698 31.013 31.823 -0.187 0.000 0.651 80 V HN 0.507 nan 8.190 nan 0.000 0.449 81 A N -0.346 122.433 122.820 -0.069 0.000 1.883 81 A HA -0.281 4.040 4.320 0.002 0.000 0.217 81 A C 2.326 179.903 177.584 -0.013 0.000 1.186 81 A CA 2.211 54.226 52.037 -0.036 0.000 0.624 81 A CB -0.506 18.486 19.000 -0.014 0.000 0.822 81 A HN 0.505 nan 8.150 nan 0.000 0.444 82 K N -0.754 119.641 120.400 -0.009 0.000 2.097 82 K HA -0.156 4.165 4.320 0.002 0.000 0.206 82 K C 2.061 178.666 176.600 0.009 0.000 1.049 82 K CA 1.583 57.873 56.287 0.004 0.000 0.933 82 K CB -0.149 32.353 32.500 0.004 0.000 0.717 82 K HN 0.638 nan 8.250 nan 0.000 0.442 83 E N 0.569 120.767 120.200 -0.003 0.000 2.051 83 E HA -0.164 4.188 4.350 0.002 0.000 0.192 83 E C 1.939 178.561 176.600 0.037 0.000 0.991 83 E CA 1.167 57.572 56.400 0.007 0.000 0.799 83 E CB 0.000 29.690 29.700 -0.017 0.000 0.748 83 E HN 0.254 nan 8.360 nan 0.000 0.449 84 I N 0.600 121.185 120.570 0.025 0.000 2.353 84 I HA -0.208 3.964 4.170 0.002 0.000 0.248 84 I C 2.461 178.647 176.117 0.116 0.000 1.119 84 I CA 0.704 62.053 61.300 0.083 0.000 1.417 84 I CB -0.272 37.742 38.000 0.024 0.000 1.078 84 I HN 0.095 nan 8.210 nan 0.000 0.421 85 A N 1.388 124.245 122.820 0.062 0.000 1.877 85 A HA -0.204 4.118 4.320 0.002 0.000 0.216 85 A C 2.425 180.036 177.584 0.046 0.000 1.186 85 A CA 1.549 53.617 52.037 0.051 0.000 0.620 85 A CB -0.560 18.460 19.000 0.033 0.000 0.822 85 A HN 0.325 nan 8.150 nan 0.000 0.443 86 R N -0.471 120.055 120.500 0.042 0.000 2.081 86 R HA -0.041 4.301 4.340 0.002 0.000 0.235 86 R C 2.503 178.818 176.300 0.025 0.000 1.131 86 R CA 1.181 57.299 56.100 0.030 0.000 0.960 86 R CB -0.535 29.781 30.300 0.028 0.000 0.856 86 R HN 0.500 nan 8.270 nan 0.000 0.436 87 A N 1.426 124.284 122.820 0.064 0.000 1.877 87 A HA -0.150 4.171 4.320 0.002 0.000 0.216 87 A C 2.453 179.986 177.584 -0.085 0.000 1.186 87 A CA 1.907 53.977 52.037 0.056 0.000 0.620 87 A CB -0.841 18.320 19.000 0.268 0.000 0.822 87 A HN 0.259 nan 8.150 nan 0.000 0.443 88 V N -2.384 117.522 119.914 -0.014 0.000 2.515 88 V HA -0.142 3.979 4.120 0.002 0.000 0.250 88 V C 2.121 178.140 176.094 -0.125 0.000 1.058 88 V CA 2.129 64.352 62.300 -0.128 0.000 1.064 88 V CB -1.162 30.677 31.823 0.027 0.000 0.675 88 V HN 0.197 nan 8.190 nan 0.000 0.461 89 V N 0.384 120.259 119.914 -0.065 0.000 2.453 89 V HA -0.155 3.966 4.120 0.002 0.000 0.247 89 V C 2.731 178.777 176.094 -0.079 0.000 1.048 89 V CA 2.201 64.463 62.300 -0.062 0.000 1.049 89 V CB -0.562 31.252 31.823 -0.015 0.000 0.672 89 V HN 0.668 nan 8.190 nan 0.000 0.457 90 E N 0.579 120.733 120.200 -0.076 0.000 2.107 90 E HA -0.188 4.164 4.350 0.002 0.000 0.191 90 E C 1.903 178.435 176.600 -0.115 0.000 0.982 90 E CA 0.896 57.251 56.400 -0.075 0.000 0.809 90 E CB 0.050 29.716 29.700 -0.056 0.000 0.756 90 E HN 0.555 nan 8.360 nan 0.000 0.459 91 K N 0.220 120.514 120.400 -0.178 0.000 2.525 91 K HA 0.041 4.362 4.320 0.002 0.000 0.192 91 K C 0.201 176.688 176.600 -0.188 0.000 1.029 91 K CA 0.115 56.270 56.287 -0.220 0.000 1.029 91 K CB 0.089 32.355 32.500 -0.390 0.000 0.814 91 K HN 0.089 nan 8.250 nan 0.000 0.503 92 R N -0.216 120.188 120.500 -0.161 0.000 3.770 92 R HA -0.181 4.160 4.340 0.002 0.000 0.305 92 R C 0.618 176.823 176.300 -0.159 0.000 1.184 92 R CA 0.289 56.297 56.100 -0.154 0.000 0.823 92 R CB -2.269 27.948 30.300 -0.138 0.000 1.285 92 R HN 0.235 nan 8.270 nan 0.000 0.499 93 L N -0.706 120.416 121.223 -0.168 0.000 2.509 93 L HA 0.243 4.584 4.340 0.002 0.000 0.222 93 L C 0.921 177.722 176.870 -0.115 0.000 1.123 93 L CA 0.702 55.458 54.840 -0.140 0.000 0.856 93 L CB 0.282 42.247 42.059 -0.156 0.000 0.985 93 L HN 0.363 nan 8.230 nan 0.000 0.456 94 A N -1.513 121.230 122.820 -0.128 0.000 2.594 94 A HA 0.721 5.042 4.320 0.002 0.000 0.295 94 A C 0.048 177.534 177.584 -0.164 0.000 1.071 94 A CA 0.092 52.057 52.037 -0.121 0.000 0.685 94 A CB 1.204 20.162 19.000 -0.069 0.000 1.285 94 A HN -0.043 nan 8.150 nan 0.000 0.405 95 A N -0.425 122.265 122.820 -0.217 0.000 2.115 95 A HA 0.507 4.828 4.320 0.002 0.000 0.211 95 A C 0.713 178.250 177.584 -0.078 0.000 1.169 95 A CA 0.986 52.809 52.037 -0.356 0.000 0.787 95 A CB -0.413 18.117 19.000 -0.783 0.000 0.858 95 A HN 1.995 nan 8.150 nan 0.000 0.474 96 C N -0.872 118.443 119.300 0.024 0.000 3.090 96 C HA 0.604 5.065 4.460 0.002 0.000 0.347 96 C C -1.792 173.244 174.990 0.077 0.000 1.147 96 C CA -0.523 58.585 59.018 0.150 0.000 1.305 96 C CB 0.959 28.896 27.740 0.329 0.000 1.692 96 C HN 0.275 nan 8.230 nan 0.000 0.506 97 V N 5.547 125.503 119.914 0.069 0.000 2.577 97 V HA 0.500 4.622 4.120 0.002 0.000 0.303 97 V C -0.354 175.762 176.094 0.037 0.000 1.042 97 V CA -0.436 61.883 62.300 0.032 0.000 0.872 97 V CB 1.950 33.788 31.823 0.024 0.000 0.998 97 V HN 0.880 nan 8.190 nan 0.000 0.423 98 N N 4.443 123.153 118.700 0.018 0.000 2.424 98 N HA 0.636 5.378 4.740 0.002 0.000 0.271 98 N C -1.227 174.298 175.510 0.026 0.000 0.985 98 N CA -0.672 52.394 53.050 0.025 0.000 0.921 98 N CB 1.732 40.233 38.487 0.023 0.000 1.149 98 N HN 0.514 nan 8.380 nan 0.000 0.492 99 L N 3.933 125.175 121.223 0.032 0.000 2.282 99 L HA 0.527 4.868 4.340 0.002 0.000 0.288 99 L C -0.461 176.434 176.870 0.042 0.000 1.033 99 L CA -0.673 54.188 54.840 0.035 0.000 0.807 99 L CB 1.112 43.188 42.059 0.028 0.000 1.209 99 L HN 0.430 nan 8.230 nan 0.000 0.423 100 I N 5.711 126.315 120.570 0.055 0.000 2.355 100 I HA 0.369 4.540 4.170 0.002 0.000 0.288 100 I C -2.114 174.033 176.117 0.050 0.000 0.999 100 I CA -1.709 59.625 61.300 0.057 0.000 1.163 100 I CB 1.794 39.841 38.000 0.078 0.000 1.316 100 I HN 0.372 nan 8.210 nan 0.000 0.454 101 P HA 0.223 nan 4.420 nan 0.000 0.287 101 P C -0.587 176.734 177.300 0.035 0.000 1.296 101 P CA -0.386 62.735 63.100 0.034 0.000 0.811 101 P CB 1.071 32.787 31.700 0.027 0.000 1.211 102 Q N -2.054 117.765 119.800 0.032 0.000 2.494 102 Q HA -0.160 4.181 4.340 0.002 0.000 0.272 102 Q C -0.632 175.389 176.000 0.035 0.000 1.145 102 Q CA 0.554 56.376 55.803 0.031 0.000 0.943 102 Q CB -2.452 26.301 28.738 0.025 0.000 1.338 102 Q HN 0.353 nan 8.270 nan 0.000 0.492 103 I N -0.322 120.274 120.570 0.043 0.000 2.662 103 I HA 0.295 4.467 4.170 0.002 0.000 0.291 103 I C 0.665 176.813 176.117 0.052 0.000 1.046 103 I CA 0.398 61.727 61.300 0.048 0.000 1.361 103 I CB 1.571 39.606 38.000 0.058 0.000 1.429 103 I HN -0.013 nan 8.210 nan 0.000 0.558 104 T N 4.108 118.692 114.554 0.049 0.000 2.809 104 T HA 0.401 4.753 4.350 0.002 0.000 0.284 104 T C -0.426 174.315 174.700 0.068 0.000 0.992 104 T CA -0.644 61.487 62.100 0.052 0.000 0.957 104 T CB 0.890 69.779 68.868 0.034 0.000 0.942 104 T HN 0.475 nan 8.240 nan 0.000 0.439 105 S N 3.323 119.084 115.700 0.102 0.000 2.480 105 S HA 0.614 5.085 4.470 0.002 0.000 0.286 105 S C -0.170 174.522 174.600 0.154 0.000 1.180 105 S CA -0.688 57.605 58.200 0.156 0.000 1.075 105 S CB 0.468 63.803 63.200 0.225 0.000 0.996 105 S HN 0.540 nan 8.310 nan 0.000 0.487 106 I N 4.109 124.767 120.570 0.147 0.000 2.465 106 I HA 0.581 4.753 4.170 0.002 0.000 0.291 106 I C -1.062 175.139 176.117 0.139 0.000 1.014 106 I CA -0.857 60.464 61.300 0.035 0.000 1.093 106 I CB 1.493 39.498 38.000 0.008 0.000 1.267 106 I HN 0.793 nan 8.210 nan 0.000 0.431 107 Y N 2.675 122.995 120.300 0.034 0.000 2.702 107 Y HA 0.562 5.114 4.550 0.002 0.000 0.336 107 Y C -1.120 174.827 175.900 0.078 0.000 1.203 107 Y CA -1.429 56.698 58.100 0.045 0.000 1.072 107 Y CB 0.774 39.255 38.460 0.034 0.000 1.327 107 Y HN 0.489 nan 8.280 nan 0.000 0.456 108 E N 1.228 121.566 120.200 0.230 0.000 2.259 108 E HA 0.463 4.815 4.350 0.002 0.000 0.281 108 E C -2.006 174.830 176.600 0.392 0.000 1.027 108 E CA -0.237 56.271 56.400 0.181 0.000 0.838 108 E CB 0.864 30.641 29.700 0.128 0.000 1.066 108 E HN 0.644 nan 8.360 nan 0.000 0.401 109 W N 5.340 126.682 121.300 0.070 0.000 3.326 109 W HA 0.307 4.969 4.660 0.002 0.000 0.333 109 W C -0.927 175.616 176.519 0.040 0.000 1.108 109 W CA -0.875 56.535 57.345 0.108 0.000 1.245 109 W CB 0.843 30.431 29.460 0.213 0.000 1.331 109 W HN 0.711 nan 8.180 nan 0.000 0.464 110 K N 4.324 124.424 120.400 -0.500 0.000 3.125 110 K HA -0.153 4.169 4.320 0.002 0.000 0.268 110 K C 0.903 177.365 176.600 -0.230 0.000 1.078 110 K CA 1.243 57.219 56.287 -0.518 0.000 0.775 110 K CB -1.409 30.604 32.500 -0.813 0.000 1.253 110 K HN 1.427 nan 8.250 nan 0.000 0.486 111 G N -0.402 108.325 108.800 -0.122 0.000 2.155 111 G HA2 -0.336 3.626 3.960 0.002 0.000 0.257 111 G HA3 -0.336 3.626 3.960 0.002 0.000 0.257 111 G C -0.143 174.732 174.900 -0.042 0.000 0.983 111 G CA 1.066 46.127 45.100 -0.066 0.000 0.676 111 G HN 0.259 nan 8.290 nan 0.000 0.528 112 K N -0.584 119.800 120.400 -0.026 0.000 2.477 112 K HA 0.687 5.009 4.320 0.002 0.000 0.255 112 K C 0.063 176.661 176.600 -0.005 0.000 0.952 112 K CA -0.975 55.304 56.287 -0.014 0.000 0.826 112 K CB 1.121 33.611 32.500 -0.016 0.000 1.331 112 K HN 0.001 nan 8.250 nan 0.000 0.437 113 I N 2.679 123.229 120.570 -0.033 0.000 2.416 113 I HA 0.188 4.359 4.170 0.002 0.000 0.288 113 I C 0.164 176.194 176.117 -0.144 0.000 1.051 113 I CA -0.110 61.141 61.300 -0.082 0.000 1.375 113 I CB 0.708 38.670 38.000 -0.063 0.000 1.407 113 I HN 0.424 nan 8.210 nan 0.000 0.516 114 E N 5.868 125.868 120.200 -0.334 0.000 2.179 114 E HA 0.402 4.753 4.350 0.002 0.000 0.275 114 E C -0.686 175.664 176.600 -0.416 0.000 0.945 114 E CA -0.473 55.675 56.400 -0.420 0.000 0.792 114 E CB 1.998 31.273 29.700 -0.708 0.000 1.125 114 E HN 0.453 nan 8.360 nan 0.000 0.397 115 E N 2.331 122.413 120.200 -0.196 0.000 2.186 115 E HA 0.239 4.590 4.350 0.002 0.000 0.255 115 E C -1.127 175.455 176.600 -0.030 0.000 0.881 115 E CA -0.529 55.814 56.400 -0.096 0.000 0.752 115 E CB 1.203 30.871 29.700 -0.053 0.000 1.176 115 E HN 0.266 nan 8.360 nan 0.000 0.421 116 D N 1.006 121.424 120.400 0.030 0.000 2.299 116 D HA 0.171 4.813 4.640 0.002 0.000 0.243 116 D C -0.404 175.942 176.300 0.077 0.000 0.982 116 D CA -0.500 53.543 54.000 0.072 0.000 0.924 116 D CB 1.972 42.855 40.800 0.139 0.000 1.238 116 D HN 0.202 nan 8.370 nan 0.000 0.484 117 S N 0.493 116.234 115.700 0.069 0.000 2.438 117 S HA 0.371 4.842 4.470 0.002 0.000 0.293 117 S C -0.464 174.185 174.600 0.081 0.000 1.141 117 S CA -0.375 57.863 58.200 0.063 0.000 1.080 117 S CB 0.399 63.626 63.200 0.046 0.000 0.978 117 S HN 0.305 nan 8.310 nan 0.000 0.479 118 E N 2.255 122.503 120.200 0.080 0.000 2.459 118 E HA 0.550 4.901 4.350 0.002 0.000 0.275 118 E C -1.505 175.132 176.600 0.063 0.000 0.987 118 E CA -1.061 55.390 56.400 0.085 0.000 0.828 118 E CB 1.928 31.699 29.700 0.118 0.000 1.428 118 E HN 0.431 nan 8.360 nan 0.000 0.457 119 V N 1.607 121.554 119.914 0.055 0.000 2.604 119 V HA 0.344 4.466 4.120 0.002 0.000 0.305 119 V C -0.989 175.142 176.094 0.061 0.000 1.043 119 V CA -0.826 61.502 62.300 0.048 0.000 0.888 119 V CB 1.743 33.584 31.823 0.029 0.000 0.995 119 V HN 0.419 nan 8.190 nan 0.000 0.429 120 L N 5.549 126.818 121.223 0.077 0.000 2.296 120 L HA 0.669 5.011 4.340 0.002 0.000 0.286 120 L C -0.357 176.580 176.870 0.111 0.000 1.023 120 L CA -0.000 54.908 54.840 0.113 0.000 0.812 120 L CB 1.354 43.500 42.059 0.144 0.000 1.223 120 L HN 0.648 nan 8.230 nan 0.000 0.421 121 M N 6.163 125.826 119.600 0.105 0.000 2.268 121 M HA 0.453 4.934 4.480 0.002 0.000 0.344 121 M C -0.631 175.655 176.300 -0.023 0.000 1.106 121 M CA -0.256 55.072 55.300 0.047 0.000 1.010 121 M CB 1.821 34.438 32.600 0.027 0.000 1.649 121 M HN 0.650 nan 8.290 nan 0.000 0.443 122 M N 5.094 124.625 119.600 -0.114 0.000 2.114 122 M HA 0.561 5.042 4.480 0.002 0.000 0.332 122 M C -1.763 174.398 176.300 -0.231 0.000 1.014 122 M CA -0.309 54.760 55.300 -0.386 0.000 0.956 122 M CB 0.835 33.242 32.600 -0.322 0.000 1.551 122 M HN 0.649 nan 8.290 nan 0.000 0.427 123 I N 4.827 125.244 120.570 -0.254 0.000 2.362 123 I HA 0.381 4.552 4.170 0.002 0.000 0.289 123 I C -0.760 175.296 176.117 -0.102 0.000 0.994 123 I CA -0.989 60.239 61.300 -0.121 0.000 1.158 123 I CB 1.637 39.591 38.000 -0.077 0.000 1.315 123 I HN 0.550 nan 8.210 nan 0.000 0.451 124 K N 4.019 124.396 120.400 -0.040 0.000 2.253 124 K HA 0.630 4.951 4.320 0.002 0.000 0.277 124 K C -0.301 176.266 176.600 -0.055 0.000 1.053 124 K CA -0.267 56.013 56.287 -0.012 0.000 0.892 124 K CB 1.625 34.178 32.500 0.087 0.000 1.102 124 K HN 0.585 nan 8.250 nan 0.000 0.469 125 T N 0.835 115.354 114.554 -0.058 0.000 2.731 125 T HA 0.258 4.609 4.350 0.002 0.000 0.300 125 T C -1.267 173.396 174.700 -0.062 0.000 1.283 125 T CA -0.741 61.307 62.100 -0.088 0.000 1.005 125 T CB 0.825 69.645 68.868 -0.080 0.000 1.420 125 T HN 0.524 nan 8.240 nan 0.000 0.503 126 Q N 1.305 121.059 119.800 -0.076 0.000 2.332 126 Q HA 0.215 4.556 4.340 0.002 0.000 0.263 126 Q C 1.079 177.060 176.000 -0.031 0.000 0.979 126 Q CA 0.019 55.791 55.803 -0.051 0.000 0.885 126 Q CB 1.224 29.920 28.738 -0.070 0.000 1.218 126 Q HN 0.709 nan 8.270 nan 0.000 0.405 127 S N 1.556 117.248 115.700 -0.013 0.000 2.400 127 S HA -0.170 4.301 4.470 0.002 0.000 0.232 127 S C 1.729 176.319 174.600 -0.016 0.000 1.025 127 S CA 1.904 60.100 58.200 -0.006 0.000 0.993 127 S CB -0.037 63.164 63.200 0.001 0.000 0.808 127 S HN 0.761 nan 8.310 nan 0.000 0.478 128 S N 0.427 116.111 115.700 -0.028 0.000 2.515 128 S HA 0.163 4.635 4.470 0.002 0.000 0.231 128 S C 1.558 176.141 174.600 -0.029 0.000 0.987 128 S CA 0.459 58.641 58.200 -0.029 0.000 0.936 128 S CB -0.402 62.776 63.200 -0.037 0.000 0.766 128 S HN 0.566 nan 8.310 nan 0.000 0.528 129 L N 0.734 121.937 121.223 -0.033 0.000 2.554 129 L HA 0.200 4.541 4.340 0.002 0.000 0.225 129 L C 2.087 178.945 176.870 -0.020 0.000 1.104 129 L CA 0.034 54.853 54.840 -0.035 0.000 0.866 129 L CB -0.151 41.875 42.059 -0.055 0.000 1.047 129 L HN 0.187 nan 8.230 nan 0.000 0.468 130 V N 1.023 120.929 119.914 -0.013 0.000 2.324 130 V HA -0.201 3.921 4.120 0.002 0.000 0.250 130 V C -0.220 175.879 176.094 0.008 0.000 1.060 130 V CA 2.081 64.380 62.300 -0.001 0.000 1.042 130 V CB -1.413 30.413 31.823 0.004 0.000 0.650 130 V HN 0.354 nan 8.190 nan 0.000 0.450 131 P HA -0.130 nan 4.420 nan 0.000 0.215 131 P C 1.737 179.049 177.300 0.020 0.000 1.157 131 P CA 1.996 65.102 63.100 0.010 0.000 0.863 131 P CB -0.163 31.539 31.700 0.004 0.000 0.787 132 A N -0.697 122.132 122.820 0.015 0.000 1.933 132 A HA -0.169 4.153 4.320 0.002 0.000 0.218 132 A C 2.126 179.747 177.584 0.061 0.000 1.175 132 A CA 1.387 53.440 52.037 0.027 0.000 0.628 132 A CB -1.668 17.331 19.000 -0.001 0.000 0.814 132 A HN 0.157 nan 8.150 nan 0.000 0.444 133 L N -0.134 121.116 121.223 0.045 0.000 2.046 133 L HA -0.110 4.231 4.340 0.002 0.000 0.208 133 L C 2.382 179.318 176.870 0.110 0.000 1.077 133 L CA 2.845 57.732 54.840 0.079 0.000 0.747 133 L CB -1.033 41.046 42.059 0.035 0.000 0.896 133 L HN 0.352 nan 8.230 nan 0.000 0.432 134 T N -0.644 113.947 114.554 0.061 0.000 2.821 134 T HA -0.143 4.209 4.350 0.002 0.000 0.267 134 T C 1.524 176.250 174.700 0.042 0.000 1.046 134 T CA 1.403 63.526 62.100 0.040 0.000 1.139 134 T CB -0.363 68.516 68.868 0.019 0.000 0.871 134 T HN 0.406 nan 8.240 nan 0.000 0.454 135 D N 0.436 120.873 120.400 0.062 0.000 2.117 135 D HA -0.039 4.602 4.640 0.002 0.000 0.197 135 D C 1.760 178.111 176.300 0.085 0.000 0.987 135 D CA 0.784 54.820 54.000 0.060 0.000 0.829 135 D CB -0.333 40.506 40.800 0.065 0.000 0.961 135 D HN 0.306 nan 8.370 nan 0.000 0.460 136 F N 1.807 121.754 119.950 -0.006 0.000 2.051 136 F HA -0.202 4.326 4.527 0.002 0.000 0.296 136 F C 2.289 178.093 175.800 0.007 0.000 1.122 136 F CA 0.998 58.996 58.000 -0.003 0.000 1.201 136 F CB -0.584 38.410 39.000 -0.009 0.000 0.978 136 F HN -0.244 nan 8.300 nan 0.000 0.472 137 V N 1.041 120.922 119.914 -0.055 0.000 2.380 137 V HA -0.342 3.779 4.120 0.002 0.000 0.251 137 V C 2.601 178.621 176.094 -0.124 0.000 1.063 137 V CA 2.354 64.579 62.300 -0.125 0.000 1.055 137 V CB -0.859 30.972 31.823 0.012 0.000 0.657 137 V HN 0.347 nan 8.190 nan 0.000 0.455 138 R N 0.587 121.036 120.500 -0.086 0.000 2.092 138 R HA -0.150 4.191 4.340 0.002 0.000 0.231 138 R C 2.524 178.779 176.300 -0.076 0.000 1.119 138 R CA 1.669 57.731 56.100 -0.063 0.000 0.970 138 R CB -0.292 29.985 30.300 -0.039 0.000 0.864 138 R HN 0.668 nan 8.270 nan 0.000 0.440 139 S N -0.574 115.046 115.700 -0.134 0.000 2.453 139 S HA -0.062 4.410 4.470 0.002 0.000 0.231 139 S C 1.633 176.123 174.600 -0.184 0.000 1.005 139 S CA 0.844 58.963 58.200 -0.136 0.000 0.949 139 S CB 0.302 63.430 63.200 -0.120 0.000 0.774 139 S HN 0.284 nan 8.310 nan 0.000 0.510 140 V N -2.812 116.929 119.914 -0.289 0.000 3.477 140 V HA 0.412 4.534 4.120 0.002 0.000 0.297 140 V C 0.545 176.533 176.094 -0.177 0.000 1.433 140 V CA -0.566 61.575 62.300 -0.266 0.000 1.052 140 V CB -0.838 30.721 31.823 -0.441 0.000 0.895 140 V HN 0.511 nan 8.190 nan 0.000 0.438 141 H N 3.569 122.519 119.070 -0.200 0.000 2.646 141 H HA 0.349 4.906 4.556 0.003 0.000 0.325 141 H C -1.474 173.798 175.328 -0.093 0.000 1.075 141 H CA -1.129 54.818 56.048 -0.169 0.000 1.421 141 H CB 2.333 31.988 29.762 -0.179 0.000 1.461 141 H HN 0.179 nan 8.280 nan 0.000 0.525 142 P HA -0.129 nan 4.420 nan 0.000 0.225 142 P C -0.136 177.376 177.300 0.354 0.000 1.148 142 P CA 0.814 63.951 63.100 0.061 0.000 0.779 142 P CB 0.210 31.900 31.700 -0.017 0.000 0.780 143 Y N 0.979 121.460 120.300 0.303 0.000 2.304 143 Y HA 0.113 4.665 4.550 0.002 0.000 0.327 143 Y C 1.857 177.776 175.900 0.032 0.000 1.209 143 Y CA -1.133 57.045 58.100 0.130 0.000 1.299 143 Y CB 0.293 38.799 38.460 0.078 0.000 1.249 143 Y HN -0.124 nan 8.280 nan 0.000 0.519 144 E N 1.015 121.284 120.200 0.115 0.000 2.106 144 E HA -0.002 4.350 4.350 0.002 0.000 0.192 144 E C -0.307 176.306 176.600 0.021 0.000 0.984 144 E CA 0.963 57.389 56.400 0.043 0.000 0.806 144 E CB 0.083 29.784 29.700 0.001 0.000 0.750 144 E HN 0.225 nan 8.360 nan 0.000 0.458 145 V N 1.126 121.046 119.914 0.010 0.000 2.380 145 V HA 0.484 4.605 4.120 0.002 0.000 0.272 145 V C -0.529 175.538 176.094 -0.047 0.000 1.011 145 V CA -0.803 61.480 62.300 -0.028 0.000 0.826 145 V CB 1.045 32.842 31.823 -0.044 0.000 1.040 145 V HN 0.190 nan 8.190 nan 0.000 0.441 146 A N 3.193 125.927 122.820 -0.143 0.000 2.401 146 A HA 0.477 4.798 4.320 0.002 0.000 0.259 146 A C 0.357 177.806 177.584 -0.225 0.000 1.103 146 A CA -0.207 51.608 52.037 -0.369 0.000 0.789 146 A CB 0.376 18.911 19.000 -0.776 0.000 1.035 146 A HN 0.813 nan 8.150 nan 0.000 0.491 147 E N 2.004 122.091 120.200 -0.188 0.000 2.257 147 E HA 0.399 4.751 4.350 0.002 0.000 0.278 147 E C -1.388 175.169 176.600 -0.071 0.000 1.049 147 E CA -0.030 56.317 56.400 -0.089 0.000 0.876 147 E CB 0.422 30.098 29.700 -0.040 0.000 1.035 147 E HN 0.337 nan 8.360 nan 0.000 0.419 148 V N 7.330 127.224 119.914 -0.032 0.000 2.577 148 V HA 0.327 4.448 4.120 0.002 0.000 0.294 148 V C -0.255 175.860 176.094 0.035 0.000 1.052 148 V CA -0.712 61.590 62.300 0.003 0.000 0.891 148 V CB 1.080 32.892 31.823 -0.019 0.000 1.017 148 V HN 0.625 nan 8.190 nan 0.000 0.436 149 I N 1.720 122.342 120.570 0.087 0.000 2.582 149 I HA 1.049 5.221 4.170 0.002 0.000 0.292 149 I C -0.373 175.830 176.117 0.143 0.000 1.066 149 I CA -0.838 60.522 61.300 0.101 0.000 1.053 149 I CB 2.374 40.435 38.000 0.102 0.000 1.241 149 I HN 0.581 nan 8.210 nan 0.000 0.421 150 A N 6.334 129.218 122.820 0.106 0.000 2.371 150 A HA 0.860 5.182 4.320 0.002 0.000 0.311 150 A C -1.280 176.369 177.584 0.109 0.000 1.068 150 A CA -0.528 51.569 52.037 0.101 0.000 0.744 150 A CB 1.485 20.517 19.000 0.052 0.000 1.239 150 A HN 0.636 nan 8.150 nan 0.000 0.435 151 L N 3.703 125.007 121.223 0.134 0.000 2.341 151 L HA 0.558 4.899 4.340 0.002 0.000 0.278 151 L C -2.187 174.744 176.870 0.103 0.000 1.005 151 L CA -1.568 53.347 54.840 0.125 0.000 0.818 151 L CB 1.839 44.003 42.059 0.175 0.000 1.259 151 L HN 0.491 nan 8.230 nan 0.000 0.418 152 P HA 0.118 nan 4.420 nan 0.000 0.276 152 P C -0.702 176.669 177.300 0.118 0.000 1.230 152 P CA -0.228 62.927 63.100 0.092 0.000 0.776 152 P CB 1.302 33.045 31.700 0.071 0.000 0.888 153 V N 4.726 124.731 119.914 0.151 0.000 2.432 153 V HA 0.062 4.184 4.120 0.002 0.000 0.271 153 V C 1.540 177.791 176.094 0.262 0.000 1.046 153 V CA 0.238 62.643 62.300 0.175 0.000 0.945 153 V CB 0.823 32.740 31.823 0.157 0.000 0.992 153 V HN 0.555 nan 8.190 nan 0.000 0.471 154 E N 2.865 123.195 120.200 0.216 0.000 2.166 154 E HA 0.125 4.476 4.350 0.002 0.000 0.192 154 E C 0.446 177.244 176.600 0.329 0.000 0.967 154 E CA 0.584 57.133 56.400 0.248 0.000 0.840 154 E CB 0.599 30.389 29.700 0.151 0.000 0.795 154 E HN 0.770 nan 8.360 nan 0.000 0.470 155 Q N -1.357 118.575 119.800 0.219 0.000 2.882 155 Q HA 0.641 4.982 4.340 0.002 0.000 0.315 155 Q C -0.170 175.875 176.000 0.075 0.000 1.004 155 Q CA -0.640 55.286 55.803 0.206 0.000 0.777 155 Q CB 2.738 31.577 28.738 0.167 0.000 1.506 155 Q HN 0.142 nan 8.270 nan 0.000 0.489 156 G N 0.842 109.707 108.800 0.107 0.000 2.339 156 G HA2 -0.052 3.909 3.960 0.002 0.000 0.275 156 G HA3 -0.052 3.909 3.960 0.002 0.000 0.275 156 G C -1.747 173.206 174.900 0.089 0.000 1.323 156 G CA -0.938 44.189 45.100 0.045 0.000 0.927 156 G HN 0.434 nan 8.290 nan 0.000 0.486 157 N N 0.878 119.626 118.700 0.080 0.000 2.415 157 N HA 0.410 5.151 4.740 0.002 0.000 0.246 157 N C 1.356 177.041 175.510 0.292 0.000 1.078 157 N CA -0.675 52.436 53.050 0.102 0.000 0.942 157 N CB -0.107 38.410 38.487 0.049 0.000 1.140 157 N HN 0.293 nan 8.380 nan 0.000 0.501 158 F N 4.365 124.322 119.950 0.011 0.000 2.087 158 F HA -0.144 4.384 4.527 0.002 0.000 0.299 158 F C -0.209 175.638 175.800 0.078 0.000 1.100 158 F CA 1.008 59.030 58.000 0.037 0.000 1.226 158 F CB -1.950 37.090 39.000 0.068 0.000 0.983 158 F HN 0.526 nan 8.300 nan 0.000 0.479 159 P HA -0.233 nan 4.420 nan 0.000 0.218 159 P C 1.709 179.150 177.300 0.235 0.000 1.149 159 P CA 1.590 64.815 63.100 0.208 0.000 0.817 159 P CB -0.411 31.376 31.700 0.145 0.000 0.785 160 Y N 1.213 121.587 120.300 0.124 0.000 2.133 160 Y HA -0.121 4.430 4.550 0.003 0.000 0.287 160 Y C 2.460 178.505 175.900 0.241 0.000 1.134 160 Y CA 1.390 59.583 58.100 0.154 0.000 1.133 160 Y CB -1.187 37.315 38.460 0.070 0.000 0.987 160 Y HN -0.277 nan 8.280 nan 0.000 0.502 161 L N 0.278 121.583 121.223 0.136 0.000 2.083 161 L HA -0.263 4.079 4.340 0.002 0.000 0.209 161 L C 2.696 179.576 176.870 0.017 0.000 1.083 161 L CA 1.866 56.693 54.840 -0.022 0.000 0.752 161 L CB -0.663 41.268 42.059 -0.215 0.000 0.899 161 L HN 0.343 nan 8.230 nan 0.000 0.433 162 Q N -0.518 119.334 119.800 0.088 0.000 2.124 162 Q HA -0.267 4.074 4.340 0.002 0.000 0.202 162 Q C 2.172 178.208 176.000 0.060 0.000 0.977 162 Q CA 1.979 57.831 55.803 0.080 0.000 0.850 162 Q CB -0.242 28.563 28.738 0.113 0.000 0.901 162 Q HN 0.580 nan 8.270 nan 0.000 0.429 163 W N 0.305 121.541 121.300 -0.108 0.000 2.358 163 W HA -0.178 4.483 4.660 0.002 0.000 0.303 163 W C 1.704 178.113 176.519 -0.184 0.000 1.208 163 W CA 1.451 58.714 57.345 -0.136 0.000 1.274 163 W CB -0.416 28.953 29.460 -0.152 0.000 1.138 163 W HN -0.068 nan 8.180 nan 0.000 0.515 164 V N 1.748 121.411 119.914 -0.417 0.000 2.332 164 V HA -0.335 3.787 4.120 0.002 0.000 0.248 164 V C 2.611 178.436 176.094 -0.449 0.000 1.055 164 V CA 2.469 64.385 62.300 -0.639 0.000 1.038 164 V CB -1.095 30.505 31.823 -0.372 0.000 0.651 164 V HN 0.321 nan 8.190 nan 0.000 0.450 165 R N -0.258 120.089 120.500 -0.254 0.000 2.073 165 R HA -0.166 4.175 4.340 0.002 0.000 0.229 165 R C 2.362 178.541 176.300 -0.202 0.000 1.120 165 R CA 1.626 57.620 56.100 -0.177 0.000 0.967 165 R CB -0.193 30.057 30.300 -0.084 0.000 0.862 165 R HN 0.601 nan 8.270 nan 0.000 0.436 166 Q N 0.269 119.945 119.800 -0.208 0.000 2.020 166 Q HA -0.119 4.223 4.340 0.002 0.000 0.202 166 Q C 2.062 177.920 176.000 -0.237 0.000 0.982 166 Q CA 2.018 57.716 55.803 -0.174 0.000 0.838 166 Q CB -0.129 28.547 28.738 -0.102 0.000 0.899 166 Q HN 0.407 nan 8.270 nan 0.000 0.423 167 V N -2.643 117.023 119.914 -0.413 0.000 3.444 167 V HA -0.031 4.091 4.120 0.002 0.000 0.271 167 V C 1.419 177.317 176.094 -0.326 0.000 1.188 167 V CA 1.743 63.808 62.300 -0.391 0.000 1.168 167 V CB 0.005 31.463 31.823 -0.608 0.000 0.810 167 V HN 0.229 nan 8.190 nan 0.000 0.500 168 T N -0.980 113.392 114.554 -0.303 0.000 3.004 168 T HA 0.241 4.592 4.350 0.002 0.000 0.266 168 T C 0.711 175.312 174.700 -0.165 0.000 0.986 168 T CA -0.105 61.857 62.100 -0.231 0.000 0.902 168 T CB 0.075 68.795 68.868 -0.247 0.000 1.118 168 T HN 0.743 nan 8.240 nan 0.000 0.522 169 E N 0.000 120.108 120.200 -0.153 0.000 2.725 169 E HA 0.000 4.351 4.350 0.002 0.000 0.291 169 E CA 0.000 56.333 56.400 -0.111 0.000 0.976 169 E CB 0.000 29.640 29.700 -0.100 0.000 0.812 169 E HN 0.000 nan 8.360 nan 0.000 0.440