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 3hov_1_F DATA FIRST_RESID 69 DATA SEQUENCE LKEKAIPKDQ RATTPYMTKY ERARILGTRA LQISMNAPVF VDLEGETDPL DATA SEQUENCE RIAMKELAEK KIPLVIRRYL PDGSFEDWSV EELIVDL 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 69 L HA 0.000 nan 4.340 nan 0.000 0.249 69 L C 0.000 176.903 176.870 0.054 0.000 1.165 69 L CA 0.000 54.874 54.840 0.057 0.000 0.813 69 L CB 0.000 42.085 42.059 0.044 0.000 0.961 70 K N 0.766 121.216 120.400 0.084 0.000 3.349 70 K HA -0.232 4.088 4.320 -0.000 0.000 0.310 70 K C 0.444 177.028 176.600 -0.026 0.000 1.267 70 K CA 1.668 57.992 56.287 0.061 0.000 0.920 70 K CB -1.777 30.768 32.500 0.075 0.000 1.240 70 K HN 0.631 nan 8.250 nan 0.000 0.453 71 E N 0.411 120.594 120.200 -0.028 0.000 2.481 71 E HA 0.025 4.375 4.350 -0.000 0.000 0.198 71 E C 1.211 177.759 176.600 -0.087 0.000 1.027 71 E CA 0.065 56.436 56.400 -0.049 0.000 0.900 71 E CB 0.198 29.886 29.700 -0.019 0.000 0.993 71 E HN 0.456 nan 8.360 nan 0.000 0.482 72 K N 0.222 120.551 120.400 -0.118 0.000 2.358 72 K HA 0.364 4.684 4.320 -0.000 0.000 0.200 72 K C 0.520 176.754 176.600 -0.610 0.000 1.030 72 K CA -0.163 56.010 56.287 -0.191 0.000 1.097 72 K CB 0.831 33.331 32.500 0.000 0.000 0.862 72 K HN -0.062 nan 8.250 nan 0.000 0.534 73 A N 2.559 124.997 122.820 -0.638 0.000 2.415 73 A HA 0.370 4.690 4.320 -0.000 0.000 0.309 73 A C -0.071 177.223 177.584 -0.483 0.000 1.356 73 A CA -0.647 50.833 52.037 -0.928 0.000 0.998 73 A CB -0.367 18.361 19.000 -0.454 0.000 1.145 73 A HN 0.296 nan 8.150 nan 0.000 0.545 74 I N 5.253 125.555 120.570 -0.447 0.000 2.533 74 I HA 0.129 4.299 4.170 -0.000 0.000 0.284 74 I C -1.483 174.523 176.117 -0.184 0.000 1.109 74 I CA -1.388 59.775 61.300 -0.229 0.000 1.412 74 I CB 0.857 38.765 38.000 -0.153 0.000 1.396 74 I HN 0.513 nan 8.210 nan 0.000 0.543 75 P HA -0.048 nan 4.420 nan 0.000 0.266 75 P C 0.172 177.384 177.300 -0.146 0.000 1.193 75 P CA -0.206 62.819 63.100 -0.124 0.000 0.770 75 P CB 0.850 32.493 31.700 -0.096 0.000 0.836 76 K N 1.125 121.428 120.400 -0.162 0.000 2.173 76 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 76 K C 0.699 177.174 176.600 -0.208 0.000 1.046 76 K CA 1.523 57.674 56.287 -0.227 0.000 0.929 76 K CB -0.557 31.823 32.500 -0.200 0.000 0.720 76 K HN 0.584 nan 8.250 nan 0.000 0.453 77 D N -0.871 119.446 120.400 -0.138 0.000 2.210 77 D HA 0.137 4.777 4.640 -0.000 0.000 0.249 77 D C -0.263 175.986 176.300 -0.084 0.000 1.062 77 D CA 0.201 54.139 54.000 -0.103 0.000 0.891 77 D CB 0.872 41.627 40.800 -0.074 0.000 1.186 77 D HN 0.234 nan 8.370 nan 0.000 0.432 78 Q N -0.323 119.443 119.800 -0.057 0.000 2.589 78 Q HA -0.184 4.156 4.340 -0.000 0.000 0.154 78 Q C -0.062 175.934 176.000 -0.007 0.000 0.562 78 Q CA 0.452 56.238 55.803 -0.029 0.000 1.260 78 Q CB -1.075 27.640 28.738 -0.039 0.000 0.984 78 Q HN 0.503 nan 8.270 nan 0.000 1.098 79 R N 0.352 120.835 120.500 -0.029 0.000 2.638 79 R HA 0.176 4.516 4.340 -0.000 0.000 0.268 79 R C 1.038 177.435 176.300 0.161 0.000 1.006 79 R CA 1.122 57.256 56.100 0.057 0.000 1.088 79 R CB 0.279 30.545 30.300 -0.056 0.000 0.950 79 R HN 0.386 nan 8.270 nan 0.000 0.419 80 A N 1.612 124.555 122.820 0.204 0.000 2.312 80 A HA 0.096 4.416 4.320 -0.000 0.000 0.215 80 A C 0.454 178.147 177.584 0.181 0.000 1.256 80 A CA 0.088 52.226 52.037 0.168 0.000 0.966 80 A CB 0.010 19.070 19.000 0.100 0.000 1.053 80 A HN 0.784 nan 8.150 nan 0.000 0.510 81 T N -1.377 113.314 114.554 0.228 0.000 2.724 81 T HA 0.264 4.613 4.350 -0.000 0.000 0.324 81 T C 0.586 175.271 174.700 -0.026 0.000 1.071 81 T CA 0.456 62.603 62.100 0.078 0.000 1.061 81 T CB -0.039 68.837 68.868 0.012 0.000 0.990 81 T HN 0.113 nan 8.240 nan 0.000 0.543 82 T N 2.347 116.817 114.554 -0.139 0.000 2.903 82 T HA 0.204 4.554 4.350 -0.000 0.000 0.314 82 T C -1.390 173.118 174.700 -0.321 0.000 1.078 82 T CA -1.143 60.890 62.100 -0.112 0.000 1.114 82 T CB 0.327 69.155 68.868 -0.066 0.000 0.987 82 T HN 0.529 nan 8.240 nan 0.000 0.548 83 P HA 0.096 nan 4.420 nan 0.000 0.230 83 P C -0.490 176.705 177.300 -0.175 0.000 1.168 83 P CA 0.614 63.668 63.100 -0.076 0.000 0.793 83 P CB 0.147 31.881 31.700 0.057 0.000 0.851 84 Y N -0.729 119.469 120.300 -0.171 0.000 2.326 84 Y HA 0.358 4.908 4.550 -0.000 0.000 0.324 84 Y C 1.119 176.911 175.900 -0.180 0.000 1.291 84 Y CA -1.133 56.891 58.100 -0.127 0.000 1.348 84 Y CB 0.125 38.534 38.460 -0.086 0.000 1.294 84 Y HN -0.212 nan 8.280 nan 0.000 0.525 85 M N 2.571 122.194 119.600 0.037 0.000 2.157 85 M HA 0.273 4.753 4.480 -0.000 0.000 0.354 85 M C -0.127 176.166 176.300 -0.012 0.000 1.170 85 M CA -0.598 54.686 55.300 -0.026 0.000 1.060 85 M CB 0.705 33.296 32.600 -0.014 0.000 1.615 85 M HN 0.901 nan 8.290 nan 0.000 0.460 86 T N 1.998 116.536 114.554 -0.028 0.000 2.856 86 T HA 0.196 4.546 4.350 -0.000 0.000 0.306 86 T C 1.070 175.721 174.700 -0.082 0.000 1.062 86 T CA -0.245 61.840 62.100 -0.025 0.000 1.083 86 T CB 0.721 69.627 68.868 0.064 0.000 0.984 86 T HN 0.888 nan 8.240 nan 0.000 0.542 87 K N 0.979 121.249 120.400 -0.217 0.000 2.063 87 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 87 K C 1.771 178.178 176.600 -0.321 0.000 1.048 87 K CA 1.678 57.769 56.287 -0.326 0.000 0.928 87 K CB -0.887 31.305 32.500 -0.513 0.000 0.713 87 K HN 0.755 nan 8.250 nan 0.000 0.442 88 Y N 2.101 122.397 120.300 -0.007 0.000 2.128 88 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 88 Y C 2.526 178.426 175.900 -0.001 0.000 1.154 88 Y CA 1.540 59.639 58.100 -0.003 0.000 1.149 88 Y CB -0.367 38.091 38.460 -0.003 0.000 0.976 88 Y HN 0.183 nan 8.280 nan 0.000 0.505 89 E N 0.280 120.547 120.200 0.112 0.000 2.021 89 E HA -0.301 4.049 4.350 -0.000 0.000 0.200 89 E C 2.283 178.904 176.600 0.034 0.000 1.015 89 E CA 1.826 58.264 56.400 0.064 0.000 0.824 89 E CB -0.267 29.450 29.700 0.029 0.000 0.762 89 E HN 0.471 nan 8.360 nan 0.000 0.454 90 R N 1.073 121.575 120.500 0.004 0.000 2.105 90 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 90 R C 2.163 178.464 176.300 0.001 0.000 1.135 90 R CA 1.573 57.673 56.100 -0.001 0.000 0.967 90 R CB -0.441 29.849 30.300 -0.016 0.000 0.861 90 R HN 0.131 nan 8.270 nan 0.000 0.442 91 A N 1.332 124.147 122.820 -0.008 0.000 1.883 91 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 91 A C 2.341 179.941 177.584 0.027 0.000 1.186 91 A CA 1.652 53.690 52.037 0.002 0.000 0.624 91 A CB -0.637 18.364 19.000 0.001 0.000 0.822 91 A HN 0.490 nan 8.150 nan 0.000 0.444 92 R N -0.883 119.645 120.500 0.045 0.000 2.115 92 R HA -0.042 4.298 4.340 -0.000 0.000 0.230 92 R C 1.753 178.076 176.300 0.038 0.000 1.111 92 R CA 1.333 57.462 56.100 0.049 0.000 0.976 92 R CB -0.360 29.977 30.300 0.063 0.000 0.870 92 R HN 0.454 nan 8.270 nan 0.000 0.445 93 I N 0.624 121.214 120.570 0.034 0.000 2.163 93 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 93 I C 2.067 178.202 176.117 0.030 0.000 1.081 93 I CA 1.233 62.552 61.300 0.031 0.000 1.353 93 I CB -0.240 37.776 38.000 0.028 0.000 1.054 93 I HN 0.162 nan 8.210 nan 0.000 0.407 94 L N -0.032 121.206 121.223 0.025 0.000 2.013 94 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 94 L C 2.588 179.474 176.870 0.026 0.000 1.073 94 L CA 1.759 56.613 54.840 0.024 0.000 0.753 94 L CB -1.386 40.683 42.059 0.016 0.000 0.890 94 L HN 0.417 nan 8.230 nan 0.000 0.432 95 G N -0.873 107.943 108.800 0.026 0.000 2.480 95 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 95 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 95 G C 1.527 176.444 174.900 0.028 0.000 1.200 95 G CA 1.348 46.463 45.100 0.026 0.000 0.782 95 G HN 0.307 nan 8.290 nan 0.000 0.554 96 T N 0.550 115.123 114.554 0.031 0.000 2.665 96 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 96 T C 2.471 177.194 174.700 0.038 0.000 1.035 96 T CA 1.650 63.770 62.100 0.033 0.000 1.151 96 T CB -0.152 68.737 68.868 0.035 0.000 0.862 96 T HN 0.171 nan 8.240 nan 0.000 0.438 97 R N 1.288 121.814 120.500 0.043 0.000 2.081 97 R HA 0.129 4.469 4.340 -0.000 0.000 0.235 97 R C 2.489 178.816 176.300 0.045 0.000 1.131 97 R CA 1.536 57.669 56.100 0.054 0.000 0.960 97 R CB -1.044 29.292 30.300 0.060 0.000 0.856 97 R HN 0.400 nan 8.270 nan 0.000 0.436 98 A N 0.361 123.202 122.820 0.034 0.000 1.902 98 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 98 A C 2.083 179.681 177.584 0.023 0.000 1.181 98 A CA 1.504 53.556 52.037 0.026 0.000 0.623 98 A CB -0.768 18.245 19.000 0.021 0.000 0.818 98 A HN 0.342 nan 8.150 nan 0.000 0.443 99 L N 0.021 121.259 121.223 0.024 0.000 1.971 99 L HA -0.280 4.060 4.340 -0.000 0.000 0.215 99 L C 2.664 179.547 176.870 0.022 0.000 1.072 99 L CA 2.637 57.489 54.840 0.021 0.000 0.758 99 L CB -0.652 41.420 42.059 0.022 0.000 0.889 99 L HN 0.545 nan 8.230 nan 0.000 0.433 100 Q N -0.637 119.181 119.800 0.029 0.000 2.124 100 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 100 Q C 2.300 178.314 176.000 0.024 0.000 0.977 100 Q CA 1.904 57.726 55.803 0.032 0.000 0.850 100 Q CB -0.282 28.487 28.738 0.050 0.000 0.901 100 Q HN 0.602 nan 8.270 nan 0.000 0.429 101 I N 1.156 121.740 120.570 0.024 0.000 2.394 101 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 101 I C 2.348 178.465 176.117 0.000 0.000 1.136 101 I CA 1.219 62.524 61.300 0.008 0.000 1.425 101 I CB -0.312 37.695 38.000 0.011 0.000 1.079 101 I HN 0.222 nan 8.210 nan 0.000 0.425 102 S N 0.239 115.942 115.700 0.006 0.000 2.527 102 S HA 0.049 4.519 4.470 -0.000 0.000 0.222 102 S C 1.691 176.292 174.600 0.002 0.000 0.985 102 S CA 0.270 58.471 58.200 0.003 0.000 0.921 102 S CB -0.053 63.150 63.200 0.006 0.000 0.772 102 S HN 0.325 nan 8.310 nan 0.000 0.529 103 M N 1.661 121.263 119.600 0.004 0.000 2.563 103 M HA 0.244 4.724 4.480 -0.000 0.000 0.231 103 M C -0.102 176.197 176.300 -0.002 0.000 1.136 103 M CA 0.170 55.472 55.300 0.004 0.000 1.026 103 M CB -0.946 31.660 32.600 0.010 0.000 1.597 103 M HN 0.319 nan 8.290 nan 0.000 0.495 104 N N 0.078 118.773 118.700 -0.008 0.000 2.818 104 N HA -0.111 4.629 4.740 -0.000 0.000 0.250 104 N C -0.013 175.482 175.510 -0.024 0.000 1.108 104 N CA 0.740 53.779 53.050 -0.018 0.000 0.745 104 N CB -1.296 37.183 38.487 -0.014 0.000 1.104 104 N HN 0.490 nan 8.380 nan 0.000 0.557 105 A N 0.618 123.426 122.820 -0.020 0.000 2.296 105 A HA 0.589 4.909 4.320 -0.000 0.000 0.264 105 A C -1.837 175.699 177.584 -0.080 0.000 1.097 105 A CA -0.691 51.332 52.037 -0.022 0.000 0.811 105 A CB 0.015 19.024 19.000 0.016 0.000 1.072 105 A HN -0.008 nan 8.150 nan 0.000 0.495 106 P HA 0.358 nan 4.420 nan 0.000 0.271 106 P C -1.043 175.931 177.300 -0.543 0.000 1.216 106 P CA -0.125 62.774 63.100 -0.335 0.000 0.776 106 P CB 0.742 32.210 31.700 -0.387 0.000 0.881 107 V N 3.798 123.399 119.914 -0.522 0.000 2.435 107 V HA 0.251 4.371 4.120 -0.000 0.000 0.290 107 V C 0.358 176.113 176.094 -0.565 0.000 1.030 107 V CA -0.160 61.887 62.300 -0.421 0.000 0.881 107 V CB 0.950 32.672 31.823 -0.168 0.000 0.983 107 V HN 0.436 nan 8.190 nan 0.000 0.445 108 F N 3.197 123.150 119.950 0.004 0.000 2.645 108 F HA 0.390 4.917 4.527 -0.000 0.000 0.300 108 F C 0.396 176.198 175.800 0.004 0.000 1.115 108 F CA -0.019 57.984 58.000 0.004 0.000 1.355 108 F CB 0.299 39.302 39.000 0.005 0.000 1.026 108 F HN 0.233 nan 8.300 nan 0.000 0.536 109 V N -1.597 118.364 119.914 0.079 0.000 3.160 109 V HA 0.280 4.400 4.120 -0.000 0.000 0.310 109 V C -0.722 175.381 176.094 0.016 0.000 1.181 109 V CA -1.318 61.017 62.300 0.058 0.000 1.047 109 V CB 2.358 34.217 31.823 0.059 0.000 1.068 109 V HN -0.208 nan 8.190 nan 0.000 0.441 110 D N 1.981 122.390 120.400 0.015 0.000 2.295 110 D HA 0.394 5.034 4.640 -0.000 0.000 0.248 110 D C -0.621 175.680 176.300 0.001 0.000 1.154 110 D CA -0.221 53.780 54.000 0.002 0.000 0.857 110 D CB 1.625 42.428 40.800 0.005 0.000 1.117 110 D HN 0.183 nan 8.370 nan 0.000 0.468 111 L N 2.777 123.996 121.223 -0.007 0.000 2.485 111 L HA 0.046 4.386 4.340 -0.000 0.000 0.279 111 L C 1.240 178.108 176.870 -0.003 0.000 1.124 111 L CA 0.157 54.994 54.840 -0.005 0.000 0.888 111 L CB -0.228 41.824 42.059 -0.011 0.000 1.217 111 L HN 0.213 nan 8.230 nan 0.000 0.464 112 E N 2.801 123.002 120.200 0.001 0.000 3.079 112 E HA 0.240 4.590 4.350 -0.000 0.000 0.267 112 E C 1.364 177.964 176.600 -0.000 0.000 1.509 112 E CA 0.861 57.261 56.400 0.001 0.000 1.630 112 E CB -0.704 28.998 29.700 0.004 0.000 1.373 112 E HN 0.787 nan 8.360 nan 0.000 0.439 113 G N -0.039 108.760 108.800 -0.002 0.000 2.175 113 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 113 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 113 G C 0.134 175.032 174.900 -0.003 0.000 0.982 113 G CA -0.166 44.932 45.100 -0.003 0.000 0.641 113 G HN 0.303 nan 8.290 nan 0.000 0.527 114 E N 0.678 120.877 120.200 -0.002 0.000 2.413 114 E HA 0.364 4.714 4.350 -0.000 0.000 0.263 114 E C 1.466 178.064 176.600 -0.004 0.000 1.015 114 E CA 1.146 57.545 56.400 -0.001 0.000 0.916 114 E CB 1.014 30.715 29.700 0.001 0.000 0.947 114 E HN 0.675 nan 8.360 nan 0.000 0.440 115 T N -1.784 112.769 114.554 -0.003 0.000 3.130 115 T HA 0.032 4.382 4.350 -0.000 0.000 0.288 115 T C 0.019 174.717 174.700 -0.003 0.000 0.936 115 T CA -0.503 61.594 62.100 -0.004 0.000 0.897 115 T CB 0.340 69.205 68.868 -0.004 0.000 1.178 115 T HN 0.284 nan 8.240 nan 0.000 0.543 116 D N 2.683 123.082 120.400 -0.000 0.000 2.232 116 D HA 0.261 4.901 4.640 -0.000 0.000 0.242 116 D C -1.458 174.845 176.300 0.004 0.000 1.093 116 D CA -2.147 51.854 54.000 0.002 0.000 0.845 116 D CB 2.784 43.586 40.800 0.003 0.000 1.124 116 D HN -0.055 nan 8.370 nan 0.000 0.467 117 P HA -0.206 nan 4.420 nan 0.000 0.214 117 P C 1.779 179.086 177.300 0.013 0.000 1.163 117 P CA 0.662 63.767 63.100 0.008 0.000 0.889 117 P CB 0.324 32.029 31.700 0.008 0.000 0.790 118 L N -0.322 120.909 121.223 0.012 0.000 2.042 118 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 118 L C 2.751 179.629 176.870 0.013 0.000 1.076 118 L CA 1.872 56.720 54.840 0.014 0.000 0.749 118 L CB -1.239 40.826 42.059 0.011 0.000 0.893 118 L HN -0.261 nan 8.230 nan 0.000 0.432 119 R N -0.164 120.342 120.500 0.010 0.000 2.083 119 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 119 R C 2.218 178.526 176.300 0.013 0.000 1.137 119 R CA 2.134 58.240 56.100 0.010 0.000 0.951 119 R CB -0.626 29.678 30.300 0.007 0.000 0.851 119 R HN 0.499 nan 8.270 nan 0.000 0.434 120 I N -0.351 120.227 120.570 0.013 0.000 2.252 120 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 120 I C 2.247 178.382 176.117 0.029 0.000 1.102 120 I CA 1.278 62.588 61.300 0.017 0.000 1.385 120 I CB -0.378 37.628 38.000 0.010 0.000 1.064 120 I HN 0.232 nan 8.210 nan 0.000 0.414 121 A N 0.876 123.714 122.820 0.030 0.000 1.873 121 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 121 A C 2.367 179.971 177.584 0.034 0.000 1.186 121 A CA 1.474 53.534 52.037 0.039 0.000 0.616 121 A CB -0.538 18.482 19.000 0.034 0.000 0.823 121 A HN 0.323 nan 8.150 nan 0.000 0.442 122 M N -0.894 118.720 119.600 0.024 0.000 2.213 122 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 122 M C 2.215 178.528 176.300 0.022 0.000 1.062 122 M CA 1.944 57.256 55.300 0.020 0.000 1.105 122 M CB -0.389 32.219 32.600 0.013 0.000 1.385 122 M HN 0.480 nan 8.290 nan 0.000 0.417 123 K N 0.930 121.345 120.400 0.025 0.000 2.097 123 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 123 K C 1.675 178.297 176.600 0.038 0.000 1.050 123 K CA 1.238 57.541 56.287 0.027 0.000 0.938 123 K CB 0.121 32.635 32.500 0.024 0.000 0.718 123 K HN 0.339 nan 8.250 nan 0.000 0.442 124 E N 0.426 120.657 120.200 0.052 0.000 2.077 124 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 124 E C 1.958 178.588 176.600 0.051 0.000 0.989 124 E CA 1.026 57.470 56.400 0.073 0.000 0.800 124 E CB -0.083 29.683 29.700 0.110 0.000 0.746 124 E HN 0.216 nan 8.360 nan 0.000 0.452 125 L N 0.665 121.912 121.223 0.039 0.000 2.217 125 L HA -0.002 4.338 4.340 -0.000 0.000 0.211 125 L C 2.041 178.923 176.870 0.020 0.000 1.107 125 L CA 1.461 56.317 54.840 0.026 0.000 0.783 125 L CB -0.206 41.866 42.059 0.022 0.000 0.919 125 L HN -0.016 nan 8.230 nan 0.000 0.442 126 A N -1.444 121.389 122.820 0.021 0.000 2.206 126 A HA 0.015 4.335 4.320 -0.000 0.000 0.211 126 A C 1.673 179.267 177.584 0.016 0.000 1.158 126 A CA 0.798 52.844 52.037 0.016 0.000 0.761 126 A CB -0.330 18.679 19.000 0.015 0.000 0.801 126 A HN 0.576 nan 8.150 nan 0.000 0.473 127 E N -0.367 119.845 120.200 0.021 0.000 2.734 127 E HA 0.103 4.453 4.350 -0.000 0.000 0.211 127 E C -0.406 176.204 176.600 0.018 0.000 0.991 127 E CA -0.440 55.973 56.400 0.021 0.000 1.065 127 E CB 0.341 30.060 29.700 0.032 0.000 1.047 127 E HN 0.159 nan 8.360 nan 0.000 0.470 128 K N 0.946 121.354 120.400 0.012 0.000 3.010 128 K HA -0.233 4.087 4.320 -0.000 0.000 0.255 128 K C -0.230 176.365 176.600 -0.007 0.000 0.929 128 K CA 0.977 57.266 56.287 0.003 0.000 0.687 128 K CB -1.102 31.397 32.500 -0.002 0.000 1.304 128 K HN 0.286 nan 8.250 nan 0.000 0.479 129 K N 0.381 120.784 120.400 0.006 0.000 2.965 129 K HA 0.292 4.612 4.320 -0.000 0.000 0.216 129 K C 0.277 176.846 176.600 -0.052 0.000 1.164 129 K CA -0.142 56.135 56.287 -0.016 0.000 1.153 129 K CB 0.352 32.888 32.500 0.060 0.000 1.045 129 K HN 0.142 nan 8.250 nan 0.000 0.460 130 I N 3.368 123.907 120.570 -0.053 0.000 2.307 130 I HA 0.137 4.307 4.170 -0.000 0.000 0.289 130 I C -1.692 174.349 176.117 -0.126 0.000 1.021 130 I CA -2.194 59.072 61.300 -0.055 0.000 1.224 130 I CB 1.427 39.429 38.000 0.004 0.000 1.376 130 I HN -0.050 nan 8.210 nan 0.000 0.470 131 P HA 0.138 nan 4.420 nan 0.000 0.261 131 P C -0.473 176.765 177.300 -0.104 0.000 1.650 131 P CA 0.391 63.354 63.100 -0.228 0.000 0.846 131 P CB -0.039 31.422 31.700 -0.397 0.000 1.758 132 L N -0.526 120.665 121.223 -0.054 0.000 2.303 132 L HA 0.621 4.961 4.340 -0.000 0.000 0.266 132 L C -0.022 176.850 176.870 0.003 0.000 1.011 132 L CA -1.310 53.521 54.840 -0.015 0.000 0.818 132 L CB 2.390 44.453 42.059 0.006 0.000 1.326 132 L HN -0.287 nan 8.230 nan 0.000 0.435 133 V N 2.084 122.008 119.914 0.015 0.000 2.638 133 V HA 0.400 4.520 4.120 -0.000 0.000 0.306 133 V C -0.274 175.849 176.094 0.048 0.000 1.052 133 V CA -0.404 61.919 62.300 0.038 0.000 0.885 133 V CB 2.290 34.127 31.823 0.024 0.000 0.999 133 V HN 0.468 nan 8.190 nan 0.000 0.424 134 I N 4.784 125.407 120.570 0.089 0.000 2.312 134 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 134 I C 0.539 176.709 176.117 0.090 0.000 1.031 134 I CA -0.174 61.176 61.300 0.082 0.000 1.293 134 I CB 0.786 38.837 38.000 0.086 0.000 1.403 134 I HN 0.547 nan 8.210 nan 0.000 0.484 135 R N 7.446 127.945 120.500 -0.001 0.000 2.196 135 R HA 0.334 4.674 4.340 -0.000 0.000 0.340 135 R C -0.558 175.646 176.300 -0.161 0.000 1.043 135 R CA -0.527 55.495 56.100 -0.131 0.000 0.883 135 R CB 0.474 30.541 30.300 -0.389 0.000 1.078 135 R HN 0.537 nan 8.270 nan 0.000 0.462 136 R N 4.127 124.613 120.500 -0.024 0.000 2.234 136 R HA 0.146 4.486 4.340 -0.000 0.000 0.324 136 R C -0.935 175.354 176.300 -0.019 0.000 1.054 136 R CA -0.336 55.779 56.100 0.026 0.000 0.912 136 R CB 0.793 31.151 30.300 0.097 0.000 1.030 136 R HN 0.501 nan 8.270 nan 0.000 0.455 137 Y N 2.621 122.998 120.300 0.128 0.000 2.308 137 Y HA 0.251 4.801 4.550 0.000 0.000 0.329 137 Y C 0.625 176.592 175.900 0.112 0.000 1.111 137 Y CA -0.525 57.665 58.100 0.149 0.000 1.179 137 Y CB 0.960 39.477 38.460 0.095 0.000 1.201 137 Y HN 0.300 nan 8.280 nan 0.000 0.483 138 L N 5.428 126.813 121.223 0.271 0.000 2.399 138 L HA 0.298 4.638 4.340 -0.000 0.000 0.265 138 L C -1.108 175.852 176.870 0.151 0.000 1.089 138 L CA -1.864 53.076 54.840 0.167 0.000 0.802 138 L CB 1.040 43.172 42.059 0.122 0.000 1.180 138 L HN 0.509 nan 8.230 nan 0.000 0.454 139 P HA -0.198 nan 4.420 nan 0.000 0.224 139 P C 0.242 177.581 177.300 0.066 0.000 1.142 139 P CA 1.321 64.462 63.100 0.069 0.000 0.778 139 P CB 0.091 31.819 31.700 0.046 0.000 0.764 140 D N -2.152 118.296 120.400 0.081 0.000 2.407 140 D HA 0.097 4.737 4.640 -0.000 0.000 0.208 140 D C 1.408 177.764 176.300 0.094 0.000 1.083 140 D CA 0.727 54.768 54.000 0.069 0.000 0.844 140 D CB 0.149 40.980 40.800 0.053 0.000 0.967 140 D HN 0.243 nan 8.370 nan 0.000 0.506 141 G N 0.215 109.107 108.800 0.154 0.000 2.336 141 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.194 141 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.194 141 G C 0.386 175.476 174.900 0.317 0.000 0.999 141 G CA 0.118 45.352 45.100 0.224 0.000 0.669 141 G HN 0.363 nan 8.290 nan 0.000 0.482 142 S N 0.449 116.263 115.700 0.189 0.000 2.580 142 S HA 0.661 5.131 4.470 -0.000 0.000 0.266 142 S C -0.250 174.461 174.600 0.185 0.000 1.354 142 S CA 0.935 59.184 58.200 0.082 0.000 1.008 142 S CB 0.546 63.754 63.200 0.013 0.000 0.898 142 S HN 1.513 nan 8.310 nan 0.000 0.555 143 F N -1.605 118.335 119.950 -0.017 0.000 2.672 143 F HA 0.632 5.159 4.527 -0.000 0.000 0.311 143 F C -1.306 174.448 175.800 -0.076 0.000 1.113 143 F CA -1.044 56.879 58.000 -0.129 0.000 0.996 143 F CB 0.973 39.706 39.000 -0.446 0.000 1.286 143 F HN 0.458 nan 8.300 nan 0.000 0.441 144 E N 2.030 122.373 120.200 0.239 0.000 2.187 144 E HA 0.379 4.729 4.350 -0.000 0.000 0.268 144 E C -1.632 175.162 176.600 0.324 0.000 0.896 144 E CA -1.067 55.463 56.400 0.217 0.000 0.766 144 E CB 1.979 31.874 29.700 0.325 0.000 1.142 144 E HN 0.482 nan 8.360 nan 0.000 0.408 145 D N 2.034 122.530 120.400 0.160 0.000 2.198 145 D HA 0.330 4.970 4.640 -0.000 0.000 0.245 145 D C -1.147 175.149 176.300 -0.008 0.000 1.079 145 D CA -0.065 54.020 54.000 0.142 0.000 0.854 145 D CB 0.583 41.429 40.800 0.076 0.000 1.148 145 D HN 0.216 nan 8.370 nan 0.000 0.456 146 W N 0.902 122.205 121.300 0.004 0.000 2.915 146 W HA 0.398 5.058 4.660 -0.000 0.000 0.337 146 W C -0.073 176.439 176.519 -0.011 0.000 1.102 146 W CA -0.871 56.472 57.345 -0.003 0.000 1.224 146 W CB 1.151 30.612 29.460 0.003 0.000 1.416 146 W HN 0.211 nan 8.180 nan 0.000 0.503 147 S N 0.078 115.896 115.700 0.197 0.000 2.617 147 S HA 0.358 4.828 4.470 -0.000 0.000 0.283 147 S C 0.806 175.469 174.600 0.105 0.000 1.189 147 S CA -0.373 57.887 58.200 0.101 0.000 1.036 147 S CB 1.298 64.519 63.200 0.035 0.000 1.014 147 S HN 0.769 nan 8.310 nan 0.000 0.522 148 V N -0.577 119.371 119.914 0.056 0.000 2.407 148 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 148 V C 2.005 178.120 176.094 0.035 0.000 1.055 148 V CA 1.797 64.122 62.300 0.043 0.000 1.049 148 V CB -1.421 30.413 31.823 0.020 0.000 0.662 148 V HN 0.914 nan 8.190 nan 0.000 0.455 149 E N 0.744 120.956 120.200 0.020 0.000 2.019 149 E HA -0.291 4.059 4.350 -0.000 0.000 0.208 149 E C 2.234 178.851 176.600 0.029 0.000 1.030 149 E CA 2.323 58.729 56.400 0.010 0.000 0.856 149 E CB -0.357 29.340 29.700 -0.005 0.000 0.781 149 E HN 0.784 nan 8.360 nan 0.000 0.471 150 E N 0.784 121.018 120.200 0.056 0.000 2.068 150 E HA -0.200 4.150 4.350 -0.000 0.000 0.207 150 E C 0.718 177.383 176.600 0.108 0.000 1.032 150 E CA 0.617 57.074 56.400 0.095 0.000 0.839 150 E CB -0.465 29.343 29.700 0.179 0.000 0.758 150 E HN 0.197 nan 8.360 nan 0.000 0.457 151 L N 2.527 123.835 121.223 0.142 0.000 2.667 151 L HA -0.089 4.251 4.340 -0.000 0.000 0.278 151 L C 0.570 177.421 176.870 -0.033 0.000 1.217 151 L CA 0.014 54.887 54.840 0.055 0.000 0.935 151 L CB -0.296 41.785 42.059 0.037 0.000 1.193 151 L HN 0.133 nan 8.230 nan 0.000 0.493 152 I N 3.814 124.300 120.570 -0.139 0.000 2.993 152 I HA 0.008 4.178 4.170 -0.000 0.000 0.286 152 I C 0.542 176.615 176.117 -0.074 0.000 1.215 152 I CA -0.018 61.156 61.300 -0.210 0.000 1.393 152 I CB 0.794 38.414 38.000 -0.633 0.000 1.371 152 I HN 0.395 nan 8.210 nan 0.000 0.602 153 V N 0.502 120.402 119.914 -0.023 0.000 2.468 153 V HA 0.207 4.327 4.120 -0.000 0.000 0.256 153 V C 0.321 176.450 176.094 0.059 0.000 0.998 153 V CA -0.609 61.708 62.300 0.027 0.000 1.114 153 V CB 0.418 32.247 31.823 0.009 0.000 1.378 153 V HN 0.739 nan 8.190 nan 0.000 0.573 154 D N 1.659 122.144 120.400 0.142 0.000 2.088 154 D HA -0.045 4.595 4.640 -0.000 0.000 0.196 154 D C 1.226 177.564 176.300 0.065 0.000 0.983 154 D CA 1.429 55.513 54.000 0.141 0.000 0.846 154 D CB 0.052 40.997 40.800 0.241 0.000 0.992 154 D HN 0.493 nan 8.370 nan 0.000 0.448 155 L N 0.000 121.251 121.223 0.047 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 155 L CB 0.000 42.051 42.059 -0.012 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502