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 1e50_1_R DATA FIRST_RESID 62 DATA SEQUENCE LVRTDSPNFL CSVLPTHWRC NKTLPIAFKV VALGDVPDGT LVTVMAGNDE DATA SEQUENCE NYSAELRNAT AAMKNQVARF NDLRFVGRSG RGKSFTLTIT VFTNPPQVAT DATA SEQUENCE YHRAIKITVD 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 62 L HA 0.000 nan 4.340 nan 0.000 0.249 62 L C 0.000 176.840 176.870 -0.049 0.000 1.165 62 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 62 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 63 V N 0.595 120.465 119.914 -0.072 0.000 3.204 63 V HA 0.460 4.580 4.120 -0.000 0.000 0.298 63 V C -0.738 175.344 176.094 -0.020 0.000 1.328 63 V CA -0.732 61.558 62.300 -0.015 0.000 1.035 63 V CB 2.743 34.595 31.823 0.048 0.000 1.095 63 V HN 0.777 nan 8.190 nan 0.000 0.442 64 R N 1.356 121.887 120.500 0.051 0.000 2.438 64 R HA 0.511 4.851 4.340 -0.000 0.000 0.287 64 R C 0.169 176.551 176.300 0.137 0.000 1.077 64 R CA 0.177 56.321 56.100 0.073 0.000 1.034 64 R CB 1.262 31.608 30.300 0.076 0.000 0.993 64 R HN 0.998 nan 8.270 nan 0.000 0.459 65 T N -0.163 114.471 114.554 0.134 0.000 2.849 65 T HA 0.118 4.468 4.350 -0.000 0.000 0.276 65 T C 0.675 175.479 174.700 0.175 0.000 0.971 65 T CA -0.817 61.398 62.100 0.193 0.000 0.949 65 T CB 0.790 69.745 68.868 0.145 0.000 1.093 65 T HN 0.537 nan 8.240 nan 0.000 0.545 66 D N 0.477 120.970 120.400 0.154 0.000 2.403 66 D HA 0.019 4.659 4.640 -0.000 0.000 0.227 66 D C 0.474 176.845 176.300 0.119 0.000 0.995 66 D CA 0.584 54.658 54.000 0.123 0.000 0.928 66 D CB -0.062 40.795 40.800 0.096 0.000 0.887 66 D HN 0.469 nan 8.370 nan 0.000 0.529 67 S N 1.288 117.075 115.700 0.144 0.000 2.429 67 S HA 0.250 4.720 4.470 -0.000 0.000 0.302 67 S C -2.039 172.645 174.600 0.140 0.000 1.115 67 S CA -1.525 56.779 58.200 0.175 0.000 1.095 67 S CB 1.663 65.043 63.200 0.300 0.000 0.987 67 S HN -0.123 nan 8.310 nan 0.000 0.474 68 P HA 0.150 nan 4.420 nan 0.000 0.258 68 P C -0.117 177.170 177.300 -0.021 0.000 1.403 68 P CA 0.363 63.485 63.100 0.037 0.000 0.826 68 P CB -0.283 31.436 31.700 0.031 0.000 1.414 69 N N -1.274 117.396 118.700 -0.050 0.000 2.036 69 N HA 0.178 4.918 4.740 -0.000 0.000 0.228 69 N C -0.886 174.248 175.510 -0.627 0.000 1.368 69 N CA -0.128 52.737 53.050 -0.309 0.000 0.846 69 N CB 0.597 38.860 38.487 -0.374 0.000 1.145 69 N HN -0.154 nan 8.380 nan 0.000 0.502 70 F N 0.414 120.362 119.950 -0.003 0.000 2.588 70 F HA 0.577 5.104 4.527 -0.000 0.000 0.310 70 F C -0.593 175.188 175.800 -0.032 0.000 1.082 70 F CA -0.747 57.242 58.000 -0.017 0.000 0.929 70 F CB 1.710 40.705 39.000 -0.008 0.000 1.254 70 F HN -0.287 nan 8.300 nan 0.000 0.455 71 L N 2.403 123.714 121.223 0.146 0.000 2.370 71 L HA 0.797 5.137 4.340 -0.000 0.000 0.266 71 L C -1.176 175.660 176.870 -0.057 0.000 1.002 71 L CA -0.858 53.992 54.840 0.017 0.000 0.818 71 L CB 2.258 44.303 42.059 -0.024 0.000 1.325 71 L HN 0.830 nan 8.230 nan 0.000 0.418 72 C N -0.560 118.631 119.300 -0.180 0.000 2.686 72 C HA 0.674 5.134 4.460 -0.000 0.000 0.318 72 C C 0.381 175.126 174.990 -0.407 0.000 1.160 72 C CA -1.023 57.778 59.018 -0.361 0.000 1.396 72 C CB 0.861 28.428 27.740 -0.289 0.000 1.924 72 C HN 0.899 nan 8.230 nan 0.000 0.471 73 S N 2.576 117.958 115.700 -0.531 0.000 2.558 73 S HA 0.376 4.846 4.470 -0.000 0.000 0.293 73 S C 0.239 174.767 174.600 -0.120 0.000 1.292 73 S CA -0.360 57.658 58.200 -0.304 0.000 1.063 73 S CB 0.078 63.098 63.200 -0.301 0.000 0.831 73 S HN 1.167 nan 8.310 nan 0.000 0.499 74 V N 3.576 123.473 119.914 -0.028 0.000 3.051 74 V HA 0.275 4.395 4.120 -0.000 0.000 0.306 74 V C 0.520 176.689 176.094 0.125 0.000 1.083 74 V CA -0.377 61.970 62.300 0.078 0.000 1.104 74 V CB 0.173 32.049 31.823 0.089 0.000 1.027 74 V HN 0.802 nan 8.190 nan 0.000 0.483 75 L N 3.978 125.290 121.223 0.149 0.000 2.341 75 L HA 0.534 4.874 4.340 -0.000 0.000 0.267 75 L C -2.221 174.643 176.870 -0.009 0.000 1.009 75 L CA -1.889 52.968 54.840 0.029 0.000 0.819 75 L CB 2.266 44.322 42.059 -0.005 0.000 1.323 75 L HN 0.479 nan 8.230 nan 0.000 0.425 76 P HA -0.019 nan 4.420 nan 0.000 0.266 76 P C 0.654 177.983 177.300 0.048 0.000 1.195 76 P CA -0.128 62.961 63.100 -0.018 0.000 0.768 76 P CB 0.807 32.486 31.700 -0.036 0.000 0.838 77 T N -0.465 114.139 114.554 0.083 0.000 2.699 77 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 77 T C 0.777 175.553 174.700 0.126 0.000 1.036 77 T CA 1.382 63.529 62.100 0.079 0.000 1.147 77 T CB -0.584 68.327 68.868 0.071 0.000 0.862 77 T HN 0.606 nan 8.240 nan 0.000 0.446 78 H N -0.510 118.598 119.070 0.065 0.000 2.667 78 H HA 0.549 5.105 4.556 0.000 0.000 0.353 78 H C -1.576 173.891 175.328 0.231 0.000 1.072 78 H CA -2.310 53.784 56.048 0.076 0.000 1.214 78 H CB 1.168 30.950 29.762 0.033 0.000 1.600 78 H HN 0.484 nan 8.280 nan 0.000 0.527 79 W N 5.330 126.744 121.300 0.189 0.000 3.098 79 W HA 0.470 5.130 4.660 0.000 0.000 0.367 79 W C -0.847 175.643 176.519 -0.049 0.000 1.163 79 W CA -0.865 56.434 57.345 -0.077 0.000 1.113 79 W CB 2.011 31.404 29.460 -0.113 0.000 1.501 79 W HN 0.528 nan 8.180 nan 0.000 0.598 80 R N 1.743 121.860 120.500 -0.638 0.000 2.540 80 R HA 0.392 4.732 4.340 -0.000 0.000 0.287 80 R C -0.431 175.838 176.300 -0.053 0.000 0.980 80 R CA -0.349 55.527 56.100 -0.374 0.000 0.966 80 R CB 1.487 31.439 30.300 -0.579 0.000 1.106 80 R HN 0.520 nan 8.270 nan 0.000 0.480 81 C N 4.428 123.746 119.300 0.031 0.000 2.634 81 C HA 0.079 4.539 4.460 -0.000 0.000 0.418 81 C C 1.045 176.093 174.990 0.097 0.000 1.373 81 C CA 0.556 59.643 59.018 0.116 0.000 1.756 81 C CB -1.189 26.604 27.740 0.090 0.000 2.589 81 C HN 1.115 nan 8.230 nan 0.000 0.602 82 N N 1.253 120.047 118.700 0.158 0.000 2.732 82 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 82 N C -0.290 175.304 175.510 0.140 0.000 1.097 82 N CA 1.706 54.835 53.050 0.131 0.000 0.812 82 N CB -0.948 37.584 38.487 0.073 0.000 1.148 82 N HN 0.942 nan 8.380 nan 0.000 0.572 83 K N 0.605 121.113 120.400 0.180 0.000 2.234 83 K HA 0.255 4.575 4.320 -0.000 0.000 0.277 83 K C -0.495 176.389 176.600 0.473 0.000 1.038 83 K CA -0.327 56.078 56.287 0.196 0.000 0.888 83 K CB 0.581 33.043 32.500 -0.064 0.000 1.091 83 K HN 0.109 nan 8.250 nan 0.000 0.467 84 T N 4.528 119.278 114.554 0.327 0.000 2.903 84 T HA -0.082 4.268 4.350 -0.000 0.000 0.299 84 T C 0.622 175.564 174.700 0.402 0.000 1.041 84 T CA 0.293 62.571 62.100 0.296 0.000 1.138 84 T CB 0.038 69.022 68.868 0.193 0.000 1.040 84 T HN 0.434 nan 8.240 nan 0.000 0.524 85 L N 5.462 126.759 121.223 0.124 0.000 2.476 85 L HA 0.147 4.487 4.340 -0.000 0.000 0.264 85 L C -1.023 175.708 176.870 -0.232 0.000 1.224 85 L CA -1.660 52.998 54.840 -0.302 0.000 0.821 85 L CB 0.084 41.996 42.059 -0.246 0.000 1.101 85 L HN 0.497 nan 8.230 nan 0.000 0.488 86 P HA -0.050 nan 4.420 nan 0.000 0.213 86 P C -0.062 177.181 177.300 -0.096 0.000 1.170 86 P CA 1.047 64.020 63.100 -0.211 0.000 0.889 86 P CB 0.129 31.652 31.700 -0.294 0.000 0.782 87 I N -4.301 116.200 120.570 -0.114 0.000 2.607 87 I HA 0.715 4.885 4.170 -0.000 0.000 0.305 87 I C -0.316 175.805 176.117 0.007 0.000 0.995 87 I CA -1.861 59.417 61.300 -0.037 0.000 1.148 87 I CB 1.876 39.858 38.000 -0.031 0.000 1.323 87 I HN -0.194 nan 8.210 nan 0.000 0.461 88 A N 4.166 127.009 122.820 0.039 0.000 2.407 88 A HA 0.395 4.715 4.320 -0.000 0.000 0.248 88 A C -0.705 176.969 177.584 0.149 0.000 1.082 88 A CA -0.145 51.950 52.037 0.097 0.000 0.785 88 A CB 0.114 19.160 19.000 0.076 0.000 1.020 88 A HN 0.637 nan 8.150 nan 0.000 0.489 89 F N 1.583 121.580 119.950 0.078 0.000 2.396 89 F HA 0.494 5.021 4.527 -0.000 0.000 0.343 89 F C 0.402 176.337 175.800 0.225 0.000 1.104 89 F CA 0.311 58.373 58.000 0.104 0.000 1.161 89 F CB 0.848 39.871 39.000 0.038 0.000 1.146 89 F HN 0.524 nan 8.300 nan 0.000 0.522 90 K N 4.636 124.720 120.400 -0.526 0.000 2.469 90 K HA 0.622 4.942 4.320 -0.000 0.000 0.254 90 K C -1.620 174.695 176.600 -0.475 0.000 0.939 90 K CA -1.148 54.951 56.287 -0.313 0.000 0.812 90 K CB 2.657 35.037 32.500 -0.200 0.000 1.301 90 K HN 0.420 nan 8.250 nan 0.000 0.433 91 V N -0.706 119.102 119.914 -0.177 0.000 2.409 91 V HA 0.540 4.660 4.120 -0.000 0.000 0.291 91 V C -0.479 175.615 176.094 -0.000 0.000 1.020 91 V CA -0.873 61.381 62.300 -0.077 0.000 0.848 91 V CB 1.447 33.307 31.823 0.062 0.000 0.990 91 V HN 0.391 nan 8.190 nan 0.000 0.430 92 V N 4.661 124.591 119.914 0.027 0.000 2.370 92 V HA 0.761 4.881 4.120 -0.000 0.000 0.279 92 V C 0.780 176.930 176.094 0.092 0.000 1.029 92 V CA -0.009 62.309 62.300 0.029 0.000 0.870 92 V CB 1.437 33.241 31.823 -0.031 0.000 0.984 92 V HN 1.229 nan 8.190 nan 0.000 0.451 93 A N 5.012 127.857 122.820 0.042 0.000 2.252 93 A HA 0.633 4.953 4.320 -0.000 0.000 0.309 93 A C 0.608 178.046 177.584 -0.243 0.000 1.285 93 A CA -0.380 51.546 52.037 -0.185 0.000 0.900 93 A CB 0.542 19.532 19.000 -0.016 0.000 1.157 93 A HN 0.698 nan 8.150 nan 0.000 0.536 94 L N 3.410 124.422 121.223 -0.352 0.000 1.973 94 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 94 L C 1.995 178.748 176.870 -0.196 0.000 1.073 94 L CA 2.077 56.782 54.840 -0.224 0.000 0.746 94 L CB -1.126 40.806 42.059 -0.211 0.000 0.891 94 L HN 0.742 nan 8.230 nan 0.000 0.433 95 G N 1.035 109.685 108.800 -0.250 0.000 2.361 95 G HA2 0.214 4.174 3.960 -0.000 0.000 0.260 95 G HA3 0.214 4.174 3.960 -0.000 0.000 0.260 95 G C -0.552 174.270 174.900 -0.129 0.000 1.261 95 G CA -0.479 44.524 45.100 -0.163 0.000 0.897 95 G HN 0.429 nan 8.290 nan 0.000 0.499 96 D N 0.945 121.300 120.400 -0.075 0.000 2.730 96 D HA -0.068 4.572 4.640 -0.000 0.000 0.225 96 D C -0.136 176.151 176.300 -0.022 0.000 1.107 96 D CA 0.277 54.250 54.000 -0.044 0.000 0.837 96 D CB 0.951 41.733 40.800 -0.029 0.000 1.171 96 D HN 0.030 nan 8.370 nan 0.000 0.498 97 V N 3.467 123.380 119.914 -0.002 0.000 2.588 97 V HA 0.270 4.390 4.120 -0.000 0.000 0.304 97 V C -2.125 173.985 176.094 0.027 0.000 1.042 97 V CA -1.726 60.594 62.300 0.034 0.000 0.877 97 V CB 1.763 33.636 31.823 0.083 0.000 0.996 97 V HN 0.509 nan 8.190 nan 0.000 0.425 98 P HA 0.071 nan 4.420 nan 0.000 0.264 98 P C -0.414 176.897 177.300 0.018 0.000 1.183 98 P CA 0.030 63.142 63.100 0.021 0.000 0.763 98 P CB 0.320 32.035 31.700 0.025 0.000 0.807 99 D N 1.647 122.051 120.400 0.007 0.000 2.423 99 D HA 0.191 4.831 4.640 -0.000 0.000 0.238 99 D C 1.607 177.910 176.300 0.004 0.000 1.142 99 D CA 1.479 55.479 54.000 0.000 0.000 0.884 99 D CB 0.493 41.289 40.800 -0.006 0.000 1.199 99 D HN 0.665 nan 8.370 nan 0.000 0.438 100 G N 1.607 110.405 108.800 -0.002 0.000 2.253 100 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.251 100 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.251 100 G C 0.609 175.521 174.900 0.020 0.000 0.998 100 G CA 0.369 45.471 45.100 0.004 0.000 0.621 100 G HN 0.573 nan 8.290 nan 0.000 0.524 101 T N 3.122 117.695 114.554 0.030 0.000 2.758 101 T HA 0.381 4.731 4.350 -0.000 0.000 0.281 101 T C 0.689 175.420 174.700 0.052 0.000 0.963 101 T CA 0.040 62.176 62.100 0.061 0.000 1.201 101 T CB 0.627 69.537 68.868 0.071 0.000 0.906 101 T HN 0.314 nan 8.240 nan 0.000 0.528 102 L N 5.022 126.306 121.223 0.100 0.000 2.485 102 L HA 0.210 4.550 4.340 -0.000 0.000 0.275 102 L C 0.245 177.098 176.870 -0.028 0.000 1.207 102 L CA 0.555 55.442 54.840 0.079 0.000 0.855 102 L CB 0.422 42.613 42.059 0.220 0.000 1.114 102 L HN 0.372 nan 8.230 nan 0.000 0.485 103 V N 1.471 121.315 119.914 -0.118 0.000 2.823 103 V HA 0.834 4.954 4.120 -0.000 0.000 0.312 103 V C -0.124 175.915 176.094 -0.091 0.000 1.072 103 V CA -0.586 61.609 62.300 -0.175 0.000 0.937 103 V CB 2.298 34.052 31.823 -0.115 0.000 1.013 103 V HN 0.917 nan 8.190 nan 0.000 0.430 104 T N 0.411 114.873 114.554 -0.154 0.000 2.900 104 T HA 0.832 5.182 4.350 -0.000 0.000 0.303 104 T C -1.146 173.481 174.700 -0.121 0.000 1.142 104 T CA -0.696 61.364 62.100 -0.067 0.000 1.007 104 T CB 1.807 70.532 68.868 -0.238 0.000 1.156 104 T HN 0.383 nan 8.240 nan 0.000 0.490 105 V N 2.324 122.108 119.914 -0.216 0.000 2.864 105 V HA 0.773 4.893 4.120 -0.000 0.000 0.314 105 V C -0.330 175.575 176.094 -0.315 0.000 1.073 105 V CA -0.924 61.176 62.300 -0.333 0.000 0.956 105 V CB 1.826 33.276 31.823 -0.622 0.000 1.023 105 V HN 0.998 nan 8.190 nan 0.000 0.435 106 M N 2.261 121.699 119.600 -0.270 0.000 2.575 106 M HA 0.862 5.342 4.480 -0.000 0.000 0.284 106 M C -0.843 175.323 176.300 -0.223 0.000 1.253 106 M CA -0.510 54.647 55.300 -0.238 0.000 0.861 106 M CB 2.655 35.173 32.600 -0.137 0.000 1.733 106 M HN 0.786 nan 8.290 nan 0.000 0.462 107 A N 0.606 123.270 122.820 -0.260 0.000 2.587 107 A HA 1.047 5.367 4.320 -0.000 0.000 0.293 107 A C -0.818 176.633 177.584 -0.222 0.000 1.087 107 A CA -0.166 51.739 52.037 -0.219 0.000 0.692 107 A CB 2.093 20.896 19.000 -0.328 0.000 1.291 107 A HN 1.092 nan 8.150 nan 0.000 0.407 108 G N -0.074 108.789 108.800 0.105 0.000 2.349 108 G HA2 0.638 4.598 3.960 -0.000 0.000 0.294 108 G HA3 0.638 4.598 3.960 -0.000 0.000 0.294 108 G C -1.283 173.880 174.900 0.439 0.000 1.380 108 G CA 0.224 45.512 45.100 0.313 0.000 0.811 108 G HN 1.869 nan 8.290 nan 0.000 0.519 109 N N -2.009 116.886 118.700 0.324 0.000 3.622 109 N HA 0.331 5.071 4.740 -0.000 0.000 0.352 109 N C 0.214 175.813 175.510 0.149 0.000 1.559 109 N CA 0.127 53.291 53.050 0.191 0.000 0.801 109 N CB 0.032 38.575 38.487 0.093 0.000 2.399 109 N HN 0.314 nan 8.380 nan 0.000 0.545 110 D N 0.072 120.524 120.400 0.086 0.000 2.095 110 D HA -0.101 4.539 4.640 -0.000 0.000 0.192 110 D C 1.070 177.427 176.300 0.096 0.000 0.990 110 D CA 2.061 56.106 54.000 0.075 0.000 0.836 110 D CB -0.099 40.721 40.800 0.033 0.000 0.979 110 D HN 0.604 nan 8.370 nan 0.000 0.447 111 E N 0.467 120.706 120.200 0.065 0.000 1.987 111 E HA -0.109 4.241 4.350 -0.000 0.000 0.200 111 E C 0.759 177.414 176.600 0.092 0.000 0.990 111 E CA 0.432 56.871 56.400 0.064 0.000 0.859 111 E CB -0.307 29.407 29.700 0.025 0.000 0.805 111 E HN 0.081 nan 8.360 nan 0.000 0.499 112 N N 1.016 119.768 118.700 0.087 0.000 2.416 112 N HA -0.067 4.673 4.740 -0.000 0.000 0.265 112 N C 0.135 175.705 175.510 0.100 0.000 1.195 112 N CA 0.145 53.225 53.050 0.050 0.000 0.943 112 N CB 0.402 38.998 38.487 0.182 0.000 1.115 112 N HN 0.267 nan 8.380 nan 0.000 0.481 113 Y N 1.722 122.082 120.300 0.099 0.000 2.517 113 Y HA 0.284 4.834 4.550 0.000 0.000 0.281 113 Y C 0.710 176.636 175.900 0.043 0.000 1.125 113 Y CA -0.390 57.756 58.100 0.077 0.000 1.283 113 Y CB 0.095 38.584 38.460 0.048 0.000 1.042 113 Y HN 0.354 nan 8.280 nan 0.000 0.547 114 S N 0.930 116.512 115.700 -0.196 0.000 2.564 114 S HA 0.668 5.138 4.470 -0.000 0.000 0.141 114 S C -0.348 174.101 174.600 -0.252 0.000 1.474 114 S CA -0.434 57.699 58.200 -0.111 0.000 1.236 114 S CB -0.902 62.346 63.200 0.080 0.000 1.481 114 S HN 0.681 nan 8.310 nan 0.000 0.397 115 A N 2.196 124.821 122.820 -0.324 0.000 2.587 115 A HA 0.238 4.558 4.320 -0.000 0.000 0.233 115 A C 0.433 177.828 177.584 -0.316 0.000 1.049 115 A CA 0.270 52.078 52.037 -0.383 0.000 0.754 115 A CB 0.041 18.500 19.000 -0.902 0.000 0.977 115 A HN 0.815 nan 8.150 nan 0.000 0.509 116 E N 0.862 120.936 120.200 -0.210 0.000 2.373 116 E HA 0.484 4.834 4.350 -0.000 0.000 0.267 116 E C -0.896 175.572 176.600 -0.219 0.000 1.032 116 E CA -0.072 56.226 56.400 -0.171 0.000 0.889 116 E CB 0.320 29.962 29.700 -0.097 0.000 0.984 116 E HN 0.552 nan 8.360 nan 0.000 0.425 117 L N 2.792 123.871 121.223 -0.239 0.000 2.376 117 L HA 0.567 4.907 4.340 -0.000 0.000 0.258 117 L C -0.583 176.163 176.870 -0.206 0.000 1.013 117 L CA -1.223 53.426 54.840 -0.319 0.000 0.822 117 L CB 2.015 43.764 42.059 -0.516 0.000 1.388 117 L HN 0.398 nan 8.230 nan 0.000 0.413 118 R N 1.624 122.012 120.500 -0.187 0.000 2.494 118 R HA 0.428 4.768 4.340 -0.000 0.000 0.305 118 R C -0.761 175.483 176.300 -0.093 0.000 0.959 118 R CA -0.422 55.620 56.100 -0.096 0.000 0.864 118 R CB 0.558 30.836 30.300 -0.036 0.000 1.159 118 R HN 0.632 nan 8.270 nan 0.000 0.446 119 N N 2.651 121.325 118.700 -0.043 0.000 2.681 119 N HA -0.195 4.545 4.740 -0.000 0.000 0.259 119 N C -0.867 174.651 175.510 0.013 0.000 1.066 119 N CA 1.118 54.178 53.050 0.018 0.000 0.717 119 N CB -1.003 37.517 38.487 0.056 0.000 0.885 119 N HN 0.672 nan 8.380 nan 0.000 0.547 120 A N -0.666 122.123 122.820 -0.051 0.000 2.507 120 A HA 0.326 4.646 4.320 -0.000 0.000 0.270 120 A C 0.487 178.142 177.584 0.117 0.000 1.318 120 A CA 0.298 52.236 52.037 -0.164 0.000 0.924 120 A CB 0.518 19.343 19.000 -0.291 0.000 1.061 120 A HN 0.231 nan 8.150 nan 0.000 0.516 121 T N 0.568 115.306 114.554 0.306 0.000 2.886 121 T HA 0.687 5.037 4.350 -0.000 0.000 0.292 121 T C -0.643 174.134 174.700 0.129 0.000 1.012 121 T CA 0.054 62.314 62.100 0.267 0.000 0.982 121 T CB 1.676 70.605 68.868 0.102 0.000 1.018 121 T HN 0.704 nan 8.240 nan 0.000 0.451 122 A N 1.857 124.577 122.820 -0.166 0.000 2.459 122 A HA 0.842 5.162 4.320 -0.000 0.000 0.296 122 A C -0.501 176.903 177.584 -0.299 0.000 1.039 122 A CA -0.877 50.886 52.037 -0.457 0.000 0.698 122 A CB 1.173 19.409 19.000 -1.273 0.000 1.261 122 A HN 1.094 nan 8.150 nan 0.000 0.405 123 A N 2.711 125.420 122.820 -0.185 0.000 2.354 123 A HA 0.571 4.891 4.320 -0.000 0.000 0.281 123 A C 0.338 177.848 177.584 -0.125 0.000 1.174 123 A CA -0.167 51.805 52.037 -0.108 0.000 0.828 123 A CB -0.140 18.825 19.000 -0.058 0.000 1.099 123 A HN 1.162 nan 8.150 nan 0.000 0.516 124 M N 2.988 122.533 119.600 -0.092 0.000 2.245 124 M HA 0.253 4.733 4.480 -0.000 0.000 0.344 124 M C 0.016 176.287 176.300 -0.048 0.000 1.170 124 M CA 0.854 56.110 55.300 -0.072 0.000 1.135 124 M CB 0.227 32.816 32.600 -0.019 0.000 1.574 124 M HN 0.683 nan 8.290 nan 0.000 0.452 125 K N 3.912 124.282 120.400 -0.050 0.000 2.565 125 K HA 0.225 4.545 4.320 -0.000 0.000 0.251 125 K C -1.025 175.555 176.600 -0.034 0.000 0.956 125 K CA -0.545 55.719 56.287 -0.038 0.000 0.809 125 K CB 0.901 33.376 32.500 -0.043 0.000 1.267 125 K HN 0.908 nan 8.250 nan 0.000 0.438 126 N N 4.367 123.053 118.700 -0.025 0.000 2.747 126 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 126 N C -0.655 174.840 175.510 -0.026 0.000 1.107 126 N CA 1.445 54.480 53.050 -0.025 0.000 0.707 126 N CB -0.829 37.642 38.487 -0.027 0.000 1.054 126 N HN 0.923 nan 8.380 nan 0.000 0.555 127 Q N -4.529 115.259 119.800 -0.020 0.000 2.324 127 Q HA -0.205 4.135 4.340 -0.000 0.000 0.200 127 Q C -0.501 175.492 176.000 -0.012 0.000 0.645 127 Q CA 1.433 57.227 55.803 -0.015 0.000 1.377 127 Q CB -1.742 26.977 28.738 -0.032 0.000 1.486 127 Q HN 0.411 nan 8.270 nan 0.000 0.796 128 V N 0.631 120.527 119.914 -0.030 0.000 2.380 128 V HA 0.703 4.823 4.120 -0.000 0.000 0.286 128 V C -0.066 175.979 176.094 -0.082 0.000 1.015 128 V CA -0.116 62.155 62.300 -0.049 0.000 0.834 128 V CB 1.709 33.498 31.823 -0.055 0.000 1.009 128 V HN 0.274 nan 8.190 nan 0.000 0.428 129 A N 6.334 129.085 122.820 -0.114 0.000 2.253 129 A HA 0.730 5.050 4.320 -0.000 0.000 0.316 129 A C 0.304 177.696 177.584 -0.321 0.000 1.327 129 A CA -0.622 51.280 52.037 -0.226 0.000 0.917 129 A CB 0.275 19.116 19.000 -0.265 0.000 1.162 129 A HN 0.904 nan 8.150 nan 0.000 0.535 130 R N 1.913 122.245 120.500 -0.280 0.000 2.294 130 R HA 0.599 4.939 4.340 -0.000 0.000 0.319 130 R C -1.770 174.388 176.300 -0.236 0.000 0.984 130 R CA -0.458 55.526 56.100 -0.193 0.000 0.861 130 R CB 0.787 31.039 30.300 -0.080 0.000 1.104 130 R HN 0.359 nan 8.270 nan 0.000 0.451 131 F N 1.983 121.960 119.950 0.045 0.000 2.421 131 F HA 0.152 4.679 4.527 -0.000 0.000 0.358 131 F C 0.741 176.569 175.800 0.046 0.000 1.115 131 F CA -0.797 57.236 58.000 0.056 0.000 1.160 131 F CB 0.892 39.955 39.000 0.105 0.000 1.123 131 F HN 0.606 nan 8.300 nan 0.000 0.508 132 N N 3.470 122.262 118.700 0.154 0.000 2.421 132 N HA 0.082 4.822 4.740 -0.000 0.000 0.260 132 N C -0.784 174.795 175.510 0.114 0.000 1.173 132 N CA 0.256 53.368 53.050 0.104 0.000 0.960 132 N CB -0.162 38.358 38.487 0.056 0.000 1.273 132 N HN 0.589 nan 8.380 nan 0.000 0.497 133 D N 1.859 122.331 120.400 0.120 0.000 3.515 133 D HA -0.215 4.425 4.640 -0.000 0.000 0.247 133 D C -1.372 174.984 176.300 0.093 0.000 1.084 133 D CA 0.224 54.285 54.000 0.102 0.000 1.030 133 D CB -0.847 40.002 40.800 0.083 0.000 0.946 133 D HN 0.454 nan 8.370 nan 0.000 0.420 134 L N 2.716 123.993 121.223 0.090 0.000 2.305 134 L HA 0.609 4.949 4.340 -0.000 0.000 0.281 134 L C 0.032 176.918 176.870 0.027 0.000 1.085 134 L CA 0.246 55.075 54.840 -0.018 0.000 0.813 134 L CB 0.890 42.864 42.059 -0.141 0.000 1.157 134 L HN 0.344 nan 8.230 nan 0.000 0.436 135 R N 3.908 124.388 120.500 -0.034 0.000 2.750 135 R HA 0.520 4.860 4.340 -0.000 0.000 0.281 135 R C -1.509 174.790 176.300 -0.002 0.000 0.972 135 R CA -0.619 55.559 56.100 0.130 0.000 0.912 135 R CB 1.673 32.049 30.300 0.127 0.000 1.187 135 R HN 0.464 nan 8.270 nan 0.000 0.464 136 F N 2.098 122.063 119.950 0.026 0.000 2.293 136 F HA 0.209 4.736 4.527 0.000 0.000 0.370 136 F C 1.165 176.987 175.800 0.036 0.000 1.090 136 F CA -0.732 57.268 58.000 -0.000 0.000 1.133 136 F CB 1.108 40.154 39.000 0.076 0.000 1.360 136 F HN 0.267 nan 8.300 nan 0.000 0.489 137 V N 2.115 122.080 119.914 0.085 0.000 2.379 137 V HA -0.051 4.069 4.120 -0.000 0.000 0.245 137 V C 1.756 177.902 176.094 0.086 0.000 1.044 137 V CA 1.309 63.649 62.300 0.067 0.000 1.036 137 V CB -0.935 30.889 31.823 0.002 0.000 0.664 137 V HN 0.765 nan 8.190 nan 0.000 0.453 138 G N 0.009 108.838 108.800 0.047 0.000 2.569 138 G HA2 0.407 4.367 3.960 -0.000 0.000 0.249 138 G HA3 0.407 4.367 3.960 -0.000 0.000 0.249 138 G C -0.249 174.836 174.900 0.307 0.000 1.216 138 G CA -0.331 44.822 45.100 0.087 0.000 0.845 138 G HN 0.361 nan 8.290 nan 0.000 0.568 139 R N -0.706 120.006 120.500 0.354 0.000 2.778 139 R HA 0.400 4.740 4.340 -0.000 0.000 0.277 139 R C 1.169 177.636 176.300 0.278 0.000 0.977 139 R CA -0.225 56.085 56.100 0.351 0.000 0.950 139 R CB 1.740 32.122 30.300 0.137 0.000 1.165 139 R HN 0.597 nan 8.270 nan 0.000 0.474 140 S N 0.449 115.978 115.700 -0.285 0.000 2.575 140 S HA 0.104 4.574 4.470 -0.000 0.000 0.215 140 S C 1.225 175.637 174.600 -0.313 0.000 0.966 140 S CA 0.140 57.885 58.200 -0.758 0.000 0.911 140 S CB -0.148 62.363 63.200 -1.148 0.000 0.780 140 S HN 0.949 nan 8.310 nan 0.000 0.514 141 G N 3.553 112.256 108.800 -0.162 0.000 2.596 141 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.334 141 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.334 141 G C 0.884 175.704 174.900 -0.133 0.000 1.351 141 G CA 0.660 45.697 45.100 -0.106 0.000 0.965 141 G HN 0.481 nan 8.290 nan 0.000 0.533 142 R N 1.400 121.844 120.500 -0.093 0.000 2.189 142 R HA 0.074 4.414 4.340 -0.000 0.000 0.218 142 R C 1.830 178.070 176.300 -0.101 0.000 1.074 142 R CA 1.049 57.096 56.100 -0.089 0.000 0.991 142 R CB -1.445 28.820 30.300 -0.057 0.000 0.883 142 R HN 0.806 nan 8.270 nan 0.000 0.457 143 G N 1.274 110.010 108.800 -0.106 0.000 2.683 143 G HA2 0.288 4.248 3.960 -0.000 0.000 0.260 143 G HA3 0.288 4.248 3.960 -0.000 0.000 0.260 143 G C -0.220 174.594 174.900 -0.144 0.000 1.238 143 G CA 0.001 45.040 45.100 -0.102 0.000 0.934 143 G HN 0.407 nan 8.290 nan 0.000 0.534 144 K N -0.066 120.266 120.400 -0.113 0.000 2.319 144 K HA 0.488 4.808 4.320 -0.000 0.000 0.265 144 K C 1.177 177.668 176.600 -0.182 0.000 1.000 144 K CA 0.273 56.488 56.287 -0.119 0.000 0.943 144 K CB -0.217 32.242 32.500 -0.068 0.000 0.950 144 K HN 1.580 nan 8.250 nan 0.000 0.485 145 S N 0.296 115.885 115.700 -0.184 0.000 2.549 145 S HA 0.276 4.746 4.470 -0.000 0.000 0.278 145 S C 0.161 174.679 174.600 -0.137 0.000 1.344 145 S CA -0.501 57.559 58.200 -0.233 0.000 1.025 145 S CB -0.262 62.862 63.200 -0.126 0.000 0.851 145 S HN 0.407 nan 8.310 nan 0.000 0.530 146 F N 0.618 120.580 119.950 0.020 0.000 2.490 146 F HA 0.305 4.832 4.527 -0.000 0.000 0.336 146 F C 1.428 177.264 175.800 0.060 0.000 1.178 146 F CA -0.276 57.758 58.000 0.057 0.000 1.301 146 F CB 0.173 39.241 39.000 0.113 0.000 1.175 146 F HN 0.504 nan 8.300 nan 0.000 0.593 147 T N 3.988 118.724 114.554 0.302 0.000 2.809 147 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 147 T C -0.215 174.553 174.700 0.112 0.000 1.015 147 T CA -0.588 61.612 62.100 0.167 0.000 0.954 147 T CB 0.581 69.553 68.868 0.175 0.000 0.950 147 T HN 0.138 nan 8.240 nan 0.000 0.450 148 L N 2.834 124.121 121.223 0.106 0.000 2.472 148 L HA 0.424 4.764 4.340 -0.000 0.000 0.260 148 L C 0.907 177.769 176.870 -0.014 0.000 1.209 148 L CA 0.512 55.368 54.840 0.027 0.000 0.817 148 L CB 0.446 42.525 42.059 0.033 0.000 1.106 148 L HN 0.604 nan 8.230 nan 0.000 0.479 149 T N 2.367 116.881 114.554 -0.068 0.000 3.160 149 T HA 0.462 4.812 4.350 -0.000 0.000 0.344 149 T C -0.315 174.317 174.700 -0.114 0.000 0.981 149 T CA -0.363 61.693 62.100 -0.072 0.000 1.170 149 T CB 0.042 68.876 68.868 -0.057 0.000 1.016 149 T HN 0.248 nan 8.240 nan 0.000 0.492 150 I N 2.537 123.040 120.570 -0.112 0.000 2.396 150 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 150 I C 0.410 176.385 176.117 -0.238 0.000 1.056 150 I CA -0.130 61.077 61.300 -0.155 0.000 1.365 150 I CB 0.607 38.517 38.000 -0.150 0.000 1.407 150 I HN 0.379 nan 8.210 nan 0.000 0.509 151 T N 5.958 120.341 114.554 -0.285 0.000 3.154 151 T HA 0.227 4.577 4.350 -0.000 0.000 0.381 151 T C 0.068 174.499 174.700 -0.448 0.000 1.368 151 T CA -0.416 61.483 62.100 -0.337 0.000 1.155 151 T CB 0.583 69.241 68.868 -0.349 0.000 1.120 151 T HN 0.245 nan 8.240 nan 0.000 0.570 152 V N 4.765 124.489 119.914 -0.318 0.000 2.400 152 V HA 0.087 4.207 4.120 -0.000 0.000 0.263 152 V C 0.311 176.420 176.094 0.025 0.000 1.026 152 V CA -0.281 61.909 62.300 -0.183 0.000 1.077 152 V CB -1.020 30.722 31.823 -0.135 0.000 1.054 152 V HN 0.671 nan 8.190 nan 0.000 0.477 153 F N 4.451 124.397 119.950 -0.006 0.000 2.636 153 F HA 0.142 4.669 4.527 0.000 0.000 0.338 153 F C 1.288 177.099 175.800 0.018 0.000 1.305 153 F CA 0.122 58.125 58.000 0.005 0.000 1.138 153 F CB -1.142 37.860 39.000 0.002 0.000 1.579 153 F HN 0.446 nan 8.300 nan 0.000 0.679 154 T N 1.323 116.013 114.554 0.226 0.000 2.893 154 T HA 0.409 4.759 4.350 -0.000 0.000 0.279 154 T C -0.012 174.747 174.700 0.099 0.000 0.991 154 T CA -0.898 61.285 62.100 0.139 0.000 0.950 154 T CB 0.977 69.923 68.868 0.130 0.000 1.223 154 T HN 0.365 nan 8.240 nan 0.000 0.585 155 N N 1.189 119.928 118.700 0.066 0.000 2.664 155 N HA 0.418 5.158 4.740 -0.000 0.000 0.257 155 N C -2.626 172.907 175.510 0.038 0.000 1.108 155 N CA -1.311 51.762 53.050 0.038 0.000 0.822 155 N CB 0.314 38.812 38.487 0.018 0.000 1.199 155 N HN 0.372 nan 8.380 nan 0.000 0.529 156 P HA 0.424 nan 4.420 nan 0.000 0.275 156 P C -2.759 174.590 177.300 0.083 0.000 1.266 156 P CA -1.058 62.072 63.100 0.050 0.000 0.793 156 P CB 0.288 32.015 31.700 0.044 0.000 1.074 157 P HA 0.161 nan 4.420 nan 0.000 0.274 157 P C -0.833 176.540 177.300 0.122 0.000 1.231 157 P CA -0.084 63.108 63.100 0.154 0.000 0.790 157 P CB 0.874 32.705 31.700 0.220 0.000 0.951 158 Q N 0.575 120.443 119.800 0.113 0.000 2.333 158 Q HA 0.461 4.801 4.340 -0.000 0.000 0.268 158 Q C -0.815 175.180 176.000 -0.009 0.000 1.007 158 Q CA -0.936 54.930 55.803 0.106 0.000 0.810 158 Q CB 2.063 30.943 28.738 0.237 0.000 1.264 158 Q HN 0.225 nan 8.270 nan 0.000 0.452 159 V N 1.326 121.245 119.914 0.009 0.000 2.547 159 V HA 0.813 4.933 4.120 -0.000 0.000 0.299 159 V C -0.422 175.645 176.094 -0.045 0.000 1.040 159 V CA -0.688 61.584 62.300 -0.046 0.000 0.913 159 V CB 1.600 33.423 31.823 -0.001 0.000 0.992 159 V HN 0.819 nan 8.190 nan 0.000 0.449 160 A N 2.854 125.611 122.820 -0.105 0.000 2.359 160 A HA 0.785 5.105 4.320 -0.000 0.000 0.303 160 A C -0.255 177.313 177.584 -0.027 0.000 1.066 160 A CA -0.447 51.561 52.037 -0.048 0.000 0.730 160 A CB 1.533 20.459 19.000 -0.124 0.000 1.211 160 A HN 0.703 nan 8.150 nan 0.000 0.439 161 T N 1.307 115.859 114.554 -0.003 0.000 2.925 161 T HA 0.593 4.943 4.350 -0.000 0.000 0.285 161 T C -1.545 173.162 174.700 0.012 0.000 1.021 161 T CA 0.063 62.124 62.100 -0.064 0.000 1.042 161 T CB 0.845 69.599 68.868 -0.191 0.000 1.037 161 T HN 0.516 nan 8.240 nan 0.000 0.481 162 Y N 3.050 123.223 120.300 -0.212 0.000 2.359 162 Y HA 0.279 4.829 4.550 -0.000 0.000 0.336 162 Y C -0.209 175.618 175.900 -0.121 0.000 1.098 162 Y CA -1.027 57.008 58.100 -0.110 0.000 1.272 162 Y CB 0.152 38.623 38.460 0.018 0.000 1.112 162 Y HN 0.697 nan 8.280 nan 0.000 0.481 163 H N 4.008 122.983 119.070 -0.159 0.000 2.679 163 H HA 0.311 4.867 4.556 -0.000 0.000 0.369 163 H C 0.309 175.479 175.328 -0.264 0.000 1.178 163 H CA 0.284 56.244 56.048 -0.146 0.000 1.419 163 H CB 0.677 30.384 29.762 -0.093 0.000 1.458 163 H HN 0.618 nan 8.280 nan 0.000 0.605 164 R N 0.057 120.562 120.500 0.007 0.000 3.184 164 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 164 R C 0.731 176.956 176.300 -0.125 0.000 0.907 164 R CA 0.447 56.511 56.100 -0.060 0.000 0.618 164 R CB -1.630 28.627 30.300 -0.071 0.000 1.016 164 R HN 0.679 nan 8.270 nan 0.000 0.469 165 A N 0.320 123.101 122.820 -0.064 0.000 1.984 165 A HA 0.306 4.626 4.320 -0.000 0.000 0.214 165 A C 1.003 178.639 177.584 0.085 0.000 1.173 165 A CA 1.092 53.155 52.037 0.043 0.000 0.673 165 A CB 0.567 19.743 19.000 0.293 0.000 0.830 165 A HN 0.479 nan 8.150 nan 0.000 0.453 166 I N -1.016 119.580 120.570 0.043 0.000 2.728 166 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 166 I C -1.905 174.165 176.117 -0.078 0.000 1.623 166 I CA -0.584 60.700 61.300 -0.026 0.000 1.048 166 I CB 1.501 39.406 38.000 -0.157 0.000 1.474 166 I HN -0.014 nan 8.210 nan 0.000 0.439 167 K N 7.551 127.883 120.400 -0.114 0.000 2.156 167 K HA 0.655 4.975 4.320 -0.000 0.000 0.271 167 K C -1.100 175.443 176.600 -0.096 0.000 0.995 167 K CA -0.751 55.388 56.287 -0.246 0.000 0.890 167 K CB 1.732 34.032 32.500 -0.333 0.000 1.073 167 K HN 0.326 nan 8.250 nan 0.000 0.454 168 I N 2.945 123.438 120.570 -0.129 0.000 2.447 168 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 168 I C 0.375 176.534 176.117 0.070 0.000 1.023 168 I CA -0.544 60.822 61.300 0.110 0.000 1.083 168 I CB 1.294 39.488 38.000 0.322 0.000 1.245 168 I HN 0.712 nan 8.210 nan 0.000 0.434 169 T N 1.711 116.364 114.554 0.165 0.000 2.910 169 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 169 T C 1.141 175.888 174.700 0.078 0.000 1.050 169 T CA -0.643 61.519 62.100 0.103 0.000 1.011 169 T CB 2.048 70.997 68.868 0.135 0.000 1.195 169 T HN 0.128 nan 8.240 nan 0.000 0.540 170 V N 0.496 120.434 119.914 0.040 0.000 2.407 170 V HA -0.017 4.103 4.120 -0.000 0.000 0.248 170 V C 0.990 177.071 176.094 -0.022 0.000 1.055 170 V CA 1.644 63.952 62.300 0.013 0.000 1.049 170 V CB -0.748 31.078 31.823 0.006 0.000 0.662 170 V HN 0.815 nan 8.190 nan 0.000 0.455 171 D N 0.000 120.385 120.400 -0.024 0.000 6.856 171 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 171 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 171 D CB 0.000 40.767 40.800 -0.056 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683