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 2whn_1_A DATA FIRST_RESID 53 DATA SEQUENCE VRIPALERGP GLKDLAIFSR QLATMLGAGL TLLQALAILE RQTENRKFRE DATA SEQUENCE ILKQVRTDVE GGMAFSEALS KHKIFSRLYV NLVRAGETSG GLDLILDRLA DATA SEQUENCE SFLEKELELR 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 53 V HA 0.000 nan 4.120 nan 0.000 0.244 53 V C 0.000 176.093 176.094 -0.002 0.000 1.182 53 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 53 V CB 0.000 31.822 31.823 -0.003 0.000 1.184 54 R N 3.568 124.066 120.500 -0.003 0.000 2.308 54 R HA 0.481 4.814 4.340 -0.013 0.000 0.325 54 R C 1.035 177.333 176.300 -0.003 0.000 1.161 54 R CA -0.239 55.859 56.100 -0.003 0.000 1.022 54 R CB 0.463 30.761 30.300 -0.004 0.000 1.091 54 R HN 0.689 nan 8.270 nan 0.000 0.497 55 I N 4.299 124.868 120.570 -0.002 0.000 2.226 55 I HA -0.194 3.968 4.170 -0.013 0.000 0.245 55 I C -0.529 175.587 176.117 -0.002 0.000 1.100 55 I CA 0.963 62.262 61.300 -0.002 0.000 1.374 55 I CB -0.787 37.213 38.000 -0.000 0.000 1.057 55 I HN 0.453 nan 8.210 nan 0.000 0.413 56 P HA -0.187 nan 4.420 nan 0.000 0.216 56 P C 1.438 178.735 177.300 -0.004 0.000 1.150 56 P CA 1.888 64.988 63.100 -0.001 0.000 0.837 56 P CB -0.072 31.629 31.700 0.002 0.000 0.786 57 A N -0.253 122.563 122.820 -0.006 0.000 2.076 57 A HA -0.113 4.200 4.320 -0.013 0.000 0.220 57 A C 2.222 179.799 177.584 -0.011 0.000 1.160 57 A CA 1.144 53.176 52.037 -0.009 0.000 0.653 57 A CB -1.470 17.524 19.000 -0.009 0.000 0.801 57 A HN 0.192 nan 8.150 nan 0.000 0.455 58 L N -0.833 120.384 121.223 -0.009 0.000 2.558 58 L HA 0.105 4.438 4.340 -0.013 0.000 0.225 58 L C 1.020 177.884 176.870 -0.011 0.000 1.128 58 L CA -0.058 54.776 54.840 -0.010 0.000 0.868 58 L CB -0.029 42.026 42.059 -0.007 0.000 1.006 58 L HN 0.430 nan 8.230 nan 0.000 0.454 59 E N 1.512 121.706 120.200 -0.010 0.000 2.289 59 E HA 0.132 4.474 4.350 -0.013 0.000 0.278 59 E C -0.238 176.351 176.600 -0.017 0.000 1.032 59 E CA -0.629 55.766 56.400 -0.010 0.000 0.854 59 E CB 0.714 30.411 29.700 -0.005 0.000 1.046 59 E HN 0.155 nan 8.360 nan 0.000 0.409 60 R N 2.877 123.367 120.500 -0.018 0.000 2.446 60 R HA 0.105 4.437 4.340 -0.013 0.000 0.325 60 R C 0.445 176.724 176.300 -0.035 0.000 0.997 60 R CA -0.010 56.074 56.100 -0.027 0.000 1.010 60 R CB 0.469 30.756 30.300 -0.022 0.000 0.946 60 R HN 0.476 nan 8.270 nan 0.000 0.422 61 G N 3.884 112.650 108.800 -0.056 0.000 2.537 61 G HA2 0.352 4.304 3.960 -0.013 0.000 0.297 61 G HA3 0.352 4.304 3.960 -0.013 0.000 0.297 61 G C -2.317 172.501 174.900 -0.136 0.000 1.310 61 G CA -1.360 43.691 45.100 -0.083 0.000 1.027 61 G HN 0.306 nan 8.290 nan 0.000 0.505 62 P HA 0.231 nan 4.420 nan 0.000 0.265 62 P C 0.409 177.514 177.300 -0.324 0.000 1.193 62 P CA 0.189 63.049 63.100 -0.399 0.000 0.765 62 P CB 0.980 32.153 31.700 -0.879 0.000 0.823 63 G N 1.354 110.005 108.800 -0.248 0.000 2.613 63 G HA2 0.287 4.240 3.960 -0.013 0.000 0.303 63 G HA3 0.287 4.240 3.960 -0.013 0.000 0.303 63 G C 0.569 175.362 174.900 -0.178 0.000 1.312 63 G CA -0.658 44.335 45.100 -0.177 0.000 1.036 63 G HN 0.500 nan 8.290 nan 0.000 0.513 64 L N -0.103 121.054 121.223 -0.109 0.000 2.042 64 L HA -0.021 4.311 4.340 -0.013 0.000 0.210 64 L C 2.656 179.507 176.870 -0.031 0.000 1.076 64 L CA 2.400 57.200 54.840 -0.067 0.000 0.749 64 L CB -0.456 41.580 42.059 -0.039 0.000 0.893 64 L HN 0.674 nan 8.230 nan 0.000 0.432 65 K N -0.570 119.816 120.400 -0.024 0.000 2.032 65 K HA -0.208 4.104 4.320 -0.013 0.000 0.209 65 K C 1.819 178.446 176.600 0.044 0.000 1.048 65 K CA 1.966 58.261 56.287 0.013 0.000 0.927 65 K CB -0.284 32.221 32.500 0.009 0.000 0.712 65 K HN 0.523 nan 8.250 nan 0.000 0.441 66 D N 0.781 121.184 120.400 0.005 0.000 2.123 66 D HA -0.203 4.430 4.640 -0.013 0.000 0.196 66 D C 1.978 178.379 176.300 0.169 0.000 0.992 66 D CA 1.093 55.134 54.000 0.067 0.000 0.833 66 D CB -0.081 40.668 40.800 -0.085 0.000 0.954 66 D HN 0.164 nan 8.370 nan 0.000 0.455 67 L N 1.140 122.354 121.223 -0.015 0.000 2.093 67 L HA -0.030 4.303 4.340 -0.013 0.000 0.208 67 L C 2.281 179.343 176.870 0.321 0.000 1.085 67 L CA 1.459 56.369 54.840 0.116 0.000 0.755 67 L CB -0.623 41.368 42.059 -0.113 0.000 0.904 67 L HN -0.079 nan 8.230 nan 0.000 0.435 68 A N -0.151 122.791 122.820 0.203 0.000 1.877 68 A HA -0.189 4.123 4.320 -0.013 0.000 0.216 68 A C 2.268 179.975 177.584 0.206 0.000 1.186 68 A CA 2.133 54.289 52.037 0.198 0.000 0.620 68 A CB -0.849 18.221 19.000 0.117 0.000 0.822 68 A HN 0.486 nan 8.150 nan 0.000 0.443 69 I N -1.727 118.966 120.570 0.205 0.000 2.142 69 I HA -0.244 3.918 4.170 -0.013 0.000 0.240 69 I C 2.384 178.642 176.117 0.235 0.000 1.078 69 I CA 1.815 63.227 61.300 0.187 0.000 1.343 69 I CB -0.470 37.634 38.000 0.173 0.000 1.046 69 I HN 0.474 nan 8.210 nan 0.000 0.405 70 F N 1.826 121.912 119.950 0.227 0.000 2.063 70 F HA -0.316 4.201 4.527 -0.016 0.000 0.298 70 F C 2.639 178.581 175.800 0.237 0.000 1.109 70 F CA 2.175 60.318 58.000 0.237 0.000 1.212 70 F CB -0.530 38.707 39.000 0.394 0.000 0.973 70 F HN -0.054 nan 8.300 nan 0.000 0.480 71 S N 0.176 115.966 115.700 0.150 0.000 2.368 71 S HA -0.200 4.262 4.470 -0.013 0.000 0.225 71 S C 1.951 176.532 174.600 -0.032 0.000 1.030 71 S CA 1.271 59.499 58.200 0.047 0.000 0.999 71 S CB -0.428 62.978 63.200 0.344 0.000 0.844 71 S HN 0.324 nan 8.310 nan 0.000 0.459 72 R N 1.745 122.265 120.500 0.032 0.000 2.073 72 R HA -0.030 4.303 4.340 -0.013 0.000 0.234 72 R C 2.227 178.507 176.300 -0.034 0.000 1.134 72 R CA 1.703 57.811 56.100 0.013 0.000 0.952 72 R CB -0.909 29.417 30.300 0.043 0.000 0.850 72 R HN 0.472 nan 8.270 nan 0.000 0.433 73 Q N -0.387 119.384 119.800 -0.048 0.000 2.077 73 Q HA -0.188 4.144 4.340 -0.013 0.000 0.206 73 Q C 1.996 177.925 176.000 -0.119 0.000 0.989 73 Q CA 1.838 57.602 55.803 -0.064 0.000 0.853 73 Q CB -0.363 28.352 28.738 -0.039 0.000 0.907 73 Q HN 0.248 nan 8.270 nan 0.000 0.418 74 L N 0.599 121.678 121.223 -0.239 0.000 2.027 74 L HA -0.108 4.224 4.340 -0.013 0.000 0.206 74 L C 2.187 178.979 176.870 -0.130 0.000 1.074 74 L CA 2.061 56.759 54.840 -0.237 0.000 0.745 74 L CB -0.983 40.824 42.059 -0.421 0.000 0.898 74 L HN 0.159 nan 8.230 nan 0.000 0.433 75 A N -1.454 121.304 122.820 -0.103 0.000 1.903 75 A HA -0.294 4.018 4.320 -0.013 0.000 0.219 75 A C 2.316 179.874 177.584 -0.043 0.000 1.191 75 A CA 2.724 54.730 52.037 -0.052 0.000 0.638 75 A CB -1.377 17.606 19.000 -0.027 0.000 0.823 75 A HN 0.521 nan 8.150 nan 0.000 0.451 76 T N -0.288 114.241 114.554 -0.042 0.000 2.708 76 T HA -0.116 4.226 4.350 -0.013 0.000 0.266 76 T C 1.967 176.647 174.700 -0.034 0.000 1.037 76 T CA 1.796 63.878 62.100 -0.029 0.000 1.146 76 T CB -0.277 68.577 68.868 -0.022 0.000 0.865 76 T HN 0.453 nan 8.240 nan 0.000 0.435 77 M N 0.291 119.863 119.600 -0.046 0.000 2.200 77 M HA 0.063 4.535 4.480 -0.013 0.000 0.265 77 M C 2.182 178.453 176.300 -0.047 0.000 1.066 77 M CA 1.316 56.589 55.300 -0.046 0.000 1.127 77 M CB -0.434 32.134 32.600 -0.053 0.000 1.379 77 M HN 0.187 nan 8.290 nan 0.000 0.420 78 L N -0.593 120.597 121.223 -0.055 0.000 2.056 78 L HA -0.107 4.225 4.340 -0.013 0.000 0.207 78 L C 2.662 179.511 176.870 -0.035 0.000 1.078 78 L CA 1.305 56.115 54.840 -0.050 0.000 0.749 78 L CB -1.235 40.792 42.059 -0.052 0.000 0.901 78 L HN 0.400 nan 8.230 nan 0.000 0.433 79 G N -0.402 108.380 108.800 -0.030 0.000 2.422 79 G HA2 -0.228 3.725 3.960 -0.013 0.000 0.218 79 G HA3 -0.228 3.725 3.960 -0.013 0.000 0.218 79 G C 1.685 176.573 174.900 -0.020 0.000 1.146 79 G CA 0.751 45.838 45.100 -0.022 0.000 0.769 79 G HN 0.469 nan 8.290 nan 0.000 0.547 80 A N -0.611 122.195 122.820 -0.022 0.000 2.119 80 A HA 0.440 4.752 4.320 -0.013 0.000 0.217 80 A C 2.046 179.618 177.584 -0.020 0.000 1.153 80 A CA 1.640 53.666 52.037 -0.019 0.000 0.692 80 A CB -0.286 18.702 19.000 -0.019 0.000 0.799 80 A HN 1.584 nan 8.150 nan 0.000 0.458 81 G N -2.490 106.295 108.800 -0.024 0.000 2.205 81 G HA2 -0.097 3.856 3.960 -0.013 0.000 0.180 81 G HA3 -0.097 3.856 3.960 -0.013 0.000 0.180 81 G C -0.119 174.763 174.900 -0.030 0.000 1.004 81 G CA -0.105 44.981 45.100 -0.025 0.000 0.670 81 G HN 0.275 nan 8.290 nan 0.000 0.496 82 L N 2.635 123.837 121.223 -0.034 0.000 2.461 82 L HA 0.491 4.824 4.340 -0.013 0.000 0.272 82 L C 1.715 178.554 176.870 -0.051 0.000 1.197 82 L CA 0.869 55.685 54.840 -0.040 0.000 0.836 82 L CB 0.426 42.460 42.059 -0.042 0.000 1.105 82 L HN 0.444 nan 8.230 nan 0.000 0.477 83 T N -0.419 114.103 114.554 -0.054 0.000 2.813 83 T HA 0.163 4.505 4.350 -0.013 0.000 0.297 83 T C 1.193 175.834 174.700 -0.099 0.000 1.036 83 T CA -0.531 61.528 62.100 -0.068 0.000 1.044 83 T CB 0.465 69.297 68.868 -0.060 0.000 0.993 83 T HN 0.495 nan 8.240 nan 0.000 0.535 84 L N 1.408 122.549 121.223 -0.136 0.000 2.013 84 L HA -0.025 4.308 4.340 -0.013 0.000 0.212 84 L C 2.373 179.125 176.870 -0.197 0.000 1.073 84 L CA 1.686 56.392 54.840 -0.224 0.000 0.753 84 L CB -1.020 40.844 42.059 -0.325 0.000 0.890 84 L HN 0.825 nan 8.230 nan 0.000 0.432 85 L N -1.366 119.772 121.223 -0.142 0.000 2.109 85 L HA -0.194 4.139 4.340 -0.013 0.000 0.207 85 L C 2.641 179.468 176.870 -0.072 0.000 1.086 85 L CA 1.130 55.909 54.840 -0.102 0.000 0.760 85 L CB -0.372 41.644 42.059 -0.072 0.000 0.910 85 L HN 0.400 nan 8.230 nan 0.000 0.437 86 Q N -0.359 119.402 119.800 -0.065 0.000 2.061 86 Q HA -0.246 4.087 4.340 -0.013 0.000 0.204 86 Q C 2.386 178.356 176.000 -0.050 0.000 0.984 86 Q CA 1.967 57.741 55.803 -0.049 0.000 0.846 86 Q CB -0.298 28.414 28.738 -0.044 0.000 0.902 86 Q HN 0.568 nan 8.270 nan 0.000 0.421 87 A N 0.597 123.376 122.820 -0.067 0.000 1.902 87 A HA -0.158 4.155 4.320 -0.013 0.000 0.217 87 A C 2.057 179.615 177.584 -0.043 0.000 1.181 87 A CA 1.144 53.143 52.037 -0.064 0.000 0.623 87 A CB -0.669 18.276 19.000 -0.093 0.000 0.818 87 A HN 0.301 nan 8.150 nan 0.000 0.443 88 L N -0.833 120.359 121.223 -0.051 0.000 2.083 88 L HA -0.178 4.154 4.340 -0.013 0.000 0.209 88 L C 3.072 179.941 176.870 -0.001 0.000 1.083 88 L CA 0.993 55.830 54.840 -0.004 0.000 0.752 88 L CB -0.535 41.509 42.059 -0.026 0.000 0.899 88 L HN 0.437 nan 8.230 nan 0.000 0.433 89 A N 0.194 123.003 122.820 -0.018 0.000 1.933 89 A HA -0.161 4.151 4.320 -0.013 0.000 0.218 89 A C 2.192 179.771 177.584 -0.008 0.000 1.175 89 A CA 1.487 53.516 52.037 -0.013 0.000 0.628 89 A CB -0.569 18.421 19.000 -0.017 0.000 0.814 89 A HN 0.347 nan 8.150 nan 0.000 0.444 90 I N -0.557 120.007 120.570 -0.010 0.000 2.286 90 I HA -0.195 3.967 4.170 -0.013 0.000 0.245 90 I C 2.364 178.484 176.117 0.005 0.000 1.104 90 I CA 0.830 62.127 61.300 -0.005 0.000 1.397 90 I CB -0.190 37.803 38.000 -0.011 0.000 1.072 90 I HN 0.273 nan 8.210 nan 0.000 0.417 91 L N 0.640 121.872 121.223 0.015 0.000 2.056 91 L HA -0.208 4.125 4.340 -0.013 0.000 0.207 91 L C 2.593 179.476 176.870 0.022 0.000 1.078 91 L CA 1.641 56.506 54.840 0.042 0.000 0.749 91 L CB -0.651 41.470 42.059 0.104 0.000 0.901 91 L HN 0.413 nan 8.230 nan 0.000 0.433 92 E N 0.044 120.246 120.200 0.002 0.000 2.409 92 E HA -0.216 4.126 4.350 -0.013 0.000 0.198 92 E C 1.949 178.537 176.600 -0.020 0.000 1.024 92 E CA 0.798 57.181 56.400 -0.029 0.000 0.861 92 E CB -0.005 29.678 29.700 -0.028 0.000 0.788 92 E HN 0.449 nan 8.360 nan 0.000 0.521 93 R N -0.178 120.319 120.500 -0.005 0.000 2.282 93 R HA 0.138 4.470 4.340 -0.013 0.000 0.195 93 R C 1.107 177.410 176.300 0.006 0.000 0.909 93 R CA 0.388 56.487 56.100 -0.001 0.000 1.039 93 R CB 0.453 30.753 30.300 -0.000 0.000 1.015 93 R HN 0.262 nan 8.270 nan 0.000 0.513 94 Q N -0.020 119.788 119.800 0.012 0.000 2.157 94 Q HA 0.168 4.500 4.340 -0.013 0.000 0.229 94 Q C -0.646 175.376 176.000 0.037 0.000 0.827 94 Q CA 0.024 55.842 55.803 0.024 0.000 1.055 94 Q CB 1.832 30.585 28.738 0.026 0.000 1.157 94 Q HN -0.036 nan 8.270 nan 0.000 0.482 95 T N 0.878 115.446 114.554 0.025 0.000 2.767 95 T HA 0.096 4.438 4.350 -0.013 0.000 0.288 95 T C 0.813 175.544 174.700 0.052 0.000 0.963 95 T CA -0.300 61.822 62.100 0.038 0.000 1.019 95 T CB 1.938 70.779 68.868 -0.044 0.000 0.923 95 T HN 0.171 nan 8.240 nan 0.000 0.468 96 E N 2.743 122.993 120.200 0.082 0.000 2.086 96 E HA -0.046 4.297 4.350 -0.013 0.000 0.190 96 E C 0.714 177.354 176.600 0.067 0.000 0.975 96 E CA 0.275 56.714 56.400 0.066 0.000 0.813 96 E CB 0.194 29.932 29.700 0.064 0.000 0.768 96 E HN 0.575 nan 8.360 nan 0.000 0.457 97 N N 0.961 119.723 118.700 0.102 0.000 2.452 97 N HA -0.050 4.682 4.740 -0.013 0.000 0.266 97 N C 0.847 176.410 175.510 0.089 0.000 1.175 97 N CA -0.004 53.102 53.050 0.092 0.000 0.945 97 N CB 0.733 39.285 38.487 0.108 0.000 1.063 97 N HN -0.006 nan 8.380 nan 0.000 0.472 98 R N 3.364 123.895 120.500 0.052 0.000 2.081 98 R HA -0.180 4.152 4.340 -0.013 0.000 0.235 98 R C 1.476 177.803 176.300 0.044 0.000 1.131 98 R CA 1.560 57.682 56.100 0.038 0.000 0.960 98 R CB 0.021 30.335 30.300 0.024 0.000 0.856 98 R HN 0.593 nan 8.270 nan 0.000 0.436 99 K N -0.606 119.824 120.400 0.050 0.000 2.097 99 K HA -0.133 4.179 4.320 -0.013 0.000 0.205 99 K C 1.868 178.531 176.600 0.105 0.000 1.050 99 K CA 1.108 57.425 56.287 0.050 0.000 0.938 99 K CB -0.211 32.301 32.500 0.021 0.000 0.718 99 K HN 0.068 nan 8.250 nan 0.000 0.442 100 F N 1.910 121.806 119.950 -0.091 0.000 2.186 100 F HA -0.040 4.483 4.527 -0.007 0.000 0.299 100 F C 1.958 177.691 175.800 -0.112 0.000 1.090 100 F CA 1.097 59.016 58.000 -0.134 0.000 1.307 100 F CB -0.191 38.730 39.000 -0.132 0.000 1.019 100 F HN -0.024 nan 8.300 nan 0.000 0.489 101 R N 0.188 120.692 120.500 0.006 0.000 2.083 101 R HA -0.153 4.179 4.340 -0.013 0.000 0.237 101 R C 2.115 178.373 176.300 -0.070 0.000 1.137 101 R CA 1.539 57.592 56.100 -0.078 0.000 0.951 101 R CB -0.454 29.832 30.300 -0.023 0.000 0.851 101 R HN 0.322 nan 8.270 nan 0.000 0.434 102 E N 0.443 120.630 120.200 -0.022 0.000 2.110 102 E HA -0.168 4.175 4.350 -0.013 0.000 0.193 102 E C 2.084 178.658 176.600 -0.043 0.000 0.988 102 E CA 0.812 57.203 56.400 -0.015 0.000 0.804 102 E CB -0.048 29.660 29.700 0.014 0.000 0.745 102 E HN 0.278 nan 8.360 nan 0.000 0.458 103 I N 1.067 121.591 120.570 -0.076 0.000 2.163 103 I HA -0.261 3.902 4.170 -0.013 0.000 0.243 103 I C 2.528 178.481 176.117 -0.273 0.000 1.085 103 I CA 1.160 62.315 61.300 -0.242 0.000 1.347 103 I CB -0.925 36.970 38.000 -0.174 0.000 1.044 103 I HN 0.122 nan 8.210 nan 0.000 0.408 104 L N 0.152 121.218 121.223 -0.261 0.000 2.156 104 L HA -0.150 4.182 4.340 -0.013 0.000 0.208 104 L C 2.502 179.310 176.870 -0.103 0.000 1.095 104 L CA 0.978 55.671 54.840 -0.245 0.000 0.770 104 L CB -0.486 41.344 42.059 -0.382 0.000 0.914 104 L HN 0.197 nan 8.230 nan 0.000 0.439 105 K N -0.139 120.213 120.400 -0.080 0.000 2.097 105 K HA -0.244 4.068 4.320 -0.013 0.000 0.206 105 K C 2.132 178.733 176.600 0.002 0.000 1.049 105 K CA 1.330 57.600 56.287 -0.029 0.000 0.933 105 K CB -0.089 32.399 32.500 -0.020 0.000 0.717 105 K HN 0.114 nan 8.250 nan 0.000 0.442 106 Q N 1.113 120.918 119.800 0.009 0.000 2.123 106 Q HA -0.084 4.249 4.340 -0.013 0.000 0.199 106 Q C 1.853 177.912 176.000 0.098 0.000 0.966 106 Q CA 1.219 57.064 55.803 0.070 0.000 0.845 106 Q CB -0.008 28.813 28.738 0.138 0.000 0.907 106 Q HN 0.057 nan 8.270 nan 0.000 0.439 107 V N 0.667 120.624 119.914 0.071 0.000 2.343 107 V HA -0.233 3.879 4.120 -0.013 0.000 0.247 107 V C 2.490 178.649 176.094 0.109 0.000 1.051 107 V CA 2.190 64.560 62.300 0.117 0.000 1.036 107 V CB -0.640 31.242 31.823 0.098 0.000 0.654 107 V HN 0.417 nan 8.190 nan 0.000 0.451 108 R N -0.122 120.414 120.500 0.061 0.000 2.075 108 R HA -0.153 4.179 4.340 -0.013 0.000 0.232 108 R C 2.341 178.660 176.300 0.032 0.000 1.126 108 R CA 2.032 58.153 56.100 0.035 0.000 0.963 108 R CB -0.492 29.814 30.300 0.011 0.000 0.858 108 R HN 0.539 nan 8.270 nan 0.000 0.435 109 T N 1.195 115.770 114.554 0.035 0.000 2.684 109 T HA -0.139 4.203 4.350 -0.013 0.000 0.267 109 T C 1.124 175.849 174.700 0.041 0.000 1.036 109 T CA 1.680 63.799 62.100 0.033 0.000 1.148 109 T CB -0.398 68.491 68.868 0.035 0.000 0.863 109 T HN 0.333 nan 8.240 nan 0.000 0.436 110 D N 0.692 121.129 120.400 0.061 0.000 2.104 110 D HA -0.063 4.570 4.640 -0.013 0.000 0.194 110 D C 2.291 178.627 176.300 0.061 0.000 0.994 110 D CA 0.712 54.751 54.000 0.065 0.000 0.830 110 D CB -0.597 40.257 40.800 0.088 0.000 0.959 110 D HN 0.209 nan 8.370 nan 0.000 0.452 111 V N 0.773 120.731 119.914 0.072 0.000 2.358 111 V HA -0.188 3.924 4.120 -0.013 0.000 0.246 111 V C 2.388 178.496 176.094 0.024 0.000 1.047 111 V CA 1.566 63.902 62.300 0.059 0.000 1.035 111 V CB -0.471 31.383 31.823 0.051 0.000 0.658 111 V HN 0.209 nan 8.190 nan 0.000 0.452 112 E N 0.496 120.705 120.200 0.015 0.000 2.209 112 E HA -0.189 4.153 4.350 -0.013 0.000 0.196 112 E C 2.135 178.741 176.600 0.010 0.000 0.993 112 E CA 1.222 57.625 56.400 0.005 0.000 0.819 112 E CB -0.322 29.380 29.700 0.003 0.000 0.745 112 E HN 0.615 nan 8.360 nan 0.000 0.477 113 G N -0.871 107.940 108.800 0.018 0.000 2.744 113 G HA2 0.080 4.033 3.960 -0.013 0.000 0.211 113 G HA3 0.080 4.033 3.960 -0.013 0.000 0.211 113 G C 1.027 175.938 174.900 0.018 0.000 1.143 113 G CA 0.402 45.513 45.100 0.018 0.000 0.788 113 G HN 0.493 nan 8.290 nan 0.000 0.534 114 G N -0.820 107.992 108.800 0.021 0.000 2.184 114 G HA2 -0.234 3.718 3.960 -0.013 0.000 0.206 114 G HA3 -0.234 3.718 3.960 -0.013 0.000 0.206 114 G C 0.352 175.269 174.900 0.029 0.000 0.995 114 G CA 0.187 45.300 45.100 0.021 0.000 0.651 114 G HN 0.565 nan 8.290 nan 0.000 0.511 115 M N 1.746 121.369 119.600 0.038 0.000 2.240 115 M HA 0.666 5.138 4.480 -0.013 0.000 0.333 115 M C 0.924 177.265 176.300 0.068 0.000 1.110 115 M CA 0.213 55.541 55.300 0.047 0.000 1.173 115 M CB 0.859 33.488 32.600 0.049 0.000 1.458 115 M HN 0.765 nan 8.290 nan 0.000 0.458 116 A N 3.232 126.093 122.820 0.068 0.000 2.445 116 A HA 0.124 4.436 4.320 -0.013 0.000 0.242 116 A C 0.322 178.000 177.584 0.157 0.000 1.075 116 A CA -0.437 51.657 52.037 0.095 0.000 0.777 116 A CB -0.059 18.979 19.000 0.064 0.000 1.013 116 A HN 0.972 nan 8.150 nan 0.000 0.493 117 F N 2.550 122.500 119.950 0.001 0.000 2.102 117 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 117 F C 2.626 178.418 175.800 -0.013 0.000 1.105 117 F CA 2.369 60.367 58.000 -0.003 0.000 1.239 117 F CB -0.784 38.218 39.000 0.003 0.000 0.991 117 F HN 0.600 nan 8.300 nan 0.000 0.474 118 S N -0.555 115.098 115.700 -0.078 0.000 2.382 118 S HA -0.276 4.186 4.470 -0.013 0.000 0.228 118 S C 2.040 176.568 174.600 -0.119 0.000 1.027 118 S CA 1.330 59.419 58.200 -0.184 0.000 0.991 118 S CB -0.943 62.212 63.200 -0.076 0.000 0.823 118 S HN 0.683 nan 8.310 nan 0.000 0.469 119 E N 1.770 121.946 120.200 -0.039 0.000 2.107 119 E HA -0.023 4.319 4.350 -0.013 0.000 0.191 119 E C 2.142 178.733 176.600 -0.016 0.000 0.982 119 E CA 0.804 57.192 56.400 -0.020 0.000 0.809 119 E CB -0.506 29.196 29.700 0.005 0.000 0.756 119 E HN 0.633 nan 8.360 nan 0.000 0.459 120 A N 1.261 124.088 122.820 0.012 0.000 1.908 120 A HA -0.170 4.143 4.320 -0.013 0.000 0.218 120 A C 2.197 179.808 177.584 0.044 0.000 1.181 120 A CA 1.334 53.406 52.037 0.059 0.000 0.627 120 A CB -0.714 18.370 19.000 0.140 0.000 0.818 120 A HN 0.328 nan 8.150 nan 0.000 0.445 121 L N 0.426 121.553 121.223 -0.159 0.000 2.046 121 L HA -0.170 4.162 4.340 -0.013 0.000 0.208 121 L C 2.863 179.734 176.870 0.001 0.000 1.077 121 L CA 1.599 56.260 54.840 -0.298 0.000 0.747 121 L CB -0.692 40.910 42.059 -0.761 0.000 0.896 121 L HN 0.598 nan 8.230 nan 0.000 0.432 122 S N -0.531 115.147 115.700 -0.036 0.000 2.500 122 S HA -0.148 4.314 4.470 -0.013 0.000 0.239 122 S C 1.719 176.309 174.600 -0.018 0.000 0.989 122 S CA 0.716 58.918 58.200 0.003 0.000 0.951 122 S CB -0.329 62.861 63.200 -0.017 0.000 0.759 122 S HN 0.397 nan 8.310 nan 0.000 0.523 123 K N 0.452 120.804 120.400 -0.081 0.000 2.486 123 K HA 0.082 4.394 4.320 -0.013 0.000 0.194 123 K C -0.066 176.260 176.600 -0.457 0.000 1.033 123 K CA 0.526 56.633 56.287 -0.300 0.000 1.004 123 K CB 0.037 32.268 32.500 -0.449 0.000 0.798 123 K HN 0.599 nan 8.250 nan 0.000 0.495 124 H N -0.298 118.839 119.070 0.111 0.000 2.609 124 H HA 0.168 4.716 4.556 -0.013 0.000 0.344 124 H C 0.094 175.457 175.328 0.059 0.000 1.040 124 H CA -0.481 55.634 56.048 0.112 0.000 1.216 124 H CB 1.894 31.781 29.762 0.209 0.000 1.529 124 H HN -0.153 nan 8.280 nan 0.000 0.519 125 K N 1.546 121.985 120.400 0.065 0.000 2.147 125 K HA -0.119 4.194 4.320 -0.013 0.000 0.205 125 K C 1.737 178.266 176.600 -0.118 0.000 1.049 125 K CA 0.882 57.157 56.287 -0.020 0.000 0.936 125 K CB 0.139 32.615 32.500 -0.041 0.000 0.722 125 K HN 0.304 nan 8.250 nan 0.000 0.446 126 I N 0.655 121.062 120.570 -0.273 0.000 2.530 126 I HA -0.167 3.995 4.170 -0.013 0.000 0.257 126 I C -0.200 175.513 176.117 -0.674 0.000 1.179 126 I CA 1.055 62.021 61.300 -0.556 0.000 1.440 126 I CB -0.044 37.427 38.000 -0.881 0.000 1.087 126 I HN -0.095 nan 8.210 nan 0.000 0.440 127 F N 1.317 121.153 119.950 -0.190 0.000 2.371 127 F HA 0.332 4.852 4.527 -0.012 0.000 0.363 127 F C 1.185 176.925 175.800 -0.101 0.000 1.122 127 F CA -0.699 57.137 58.000 -0.273 0.000 1.129 127 F CB 0.363 39.190 39.000 -0.289 0.000 1.173 127 F HN -0.052 nan 8.300 nan 0.000 0.489 128 S N 3.289 119.050 115.700 0.101 0.000 2.589 128 S HA 0.251 4.713 4.470 -0.013 0.000 0.265 128 S C 1.402 176.086 174.600 0.140 0.000 1.342 128 S CA -0.699 57.567 58.200 0.110 0.000 1.005 128 S CB 1.020 64.288 63.200 0.113 0.000 0.909 128 S HN 0.769 nan 8.310 nan 0.000 0.555 129 R N -0.476 120.075 120.500 0.086 0.000 2.091 129 R HA -0.099 4.233 4.340 -0.013 0.000 0.238 129 R C 2.149 178.491 176.300 0.070 0.000 1.136 129 R CA 1.488 57.627 56.100 0.066 0.000 0.959 129 R CB -0.763 29.559 30.300 0.037 0.000 0.856 129 R HN 0.644 nan 8.270 nan 0.000 0.437 130 L N -0.106 121.156 121.223 0.065 0.000 2.046 130 L HA -0.186 4.146 4.340 -0.013 0.000 0.208 130 L C 1.968 178.874 176.870 0.059 0.000 1.077 130 L CA 1.645 56.503 54.840 0.029 0.000 0.747 130 L CB -0.705 41.344 42.059 -0.018 0.000 0.896 130 L HN 0.126 nan 8.230 nan 0.000 0.432 131 Y N -0.992 119.313 120.300 0.007 0.000 2.097 131 Y HA -0.304 4.237 4.550 -0.015 0.000 0.282 131 Y C 2.418 178.317 175.900 -0.001 0.000 1.152 131 Y CA 2.409 60.533 58.100 0.040 0.000 1.136 131 Y CB -0.192 38.358 38.460 0.150 0.000 0.975 131 Y HN 0.015 nan 8.280 nan 0.000 0.498 132 V N 0.796 120.866 119.914 0.261 0.000 2.295 132 V HA -0.339 3.773 4.120 -0.013 0.000 0.246 132 V C 2.003 178.108 176.094 0.018 0.000 1.049 132 V CA 2.130 64.486 62.300 0.094 0.000 1.024 132 V CB -0.729 31.127 31.823 0.054 0.000 0.648 132 V HN 0.481 nan 8.190 nan 0.000 0.447 133 N N 0.022 118.735 118.700 0.021 0.000 2.166 133 N HA -0.092 4.640 4.740 -0.013 0.000 0.186 133 N C 1.771 177.265 175.510 -0.027 0.000 1.019 133 N CA 1.290 54.337 53.050 -0.005 0.000 0.856 133 N CB -0.353 38.132 38.487 -0.004 0.000 0.993 133 N HN 0.393 nan 8.380 nan 0.000 0.426 134 L N 0.117 121.311 121.223 -0.049 0.000 2.027 134 L HA -0.092 4.240 4.340 -0.013 0.000 0.206 134 L C 2.197 179.020 176.870 -0.078 0.000 1.074 134 L CA 0.658 55.448 54.840 -0.084 0.000 0.745 134 L CB -0.394 41.578 42.059 -0.146 0.000 0.898 134 L HN -0.047 nan 8.230 nan 0.000 0.433 135 V N 0.067 119.925 119.914 -0.093 0.000 2.392 135 V HA -0.316 3.796 4.120 -0.013 0.000 0.249 135 V C 2.678 178.765 176.094 -0.011 0.000 1.059 135 V CA 2.004 64.270 62.300 -0.056 0.000 1.051 135 V CB -0.641 31.109 31.823 -0.121 0.000 0.658 135 V HN 0.448 nan 8.190 nan 0.000 0.455 136 R N 1.124 121.610 120.500 -0.023 0.000 2.096 136 R HA -0.083 4.249 4.340 -0.013 0.000 0.235 136 R C 2.106 178.408 176.300 0.004 0.000 1.127 136 R CA 1.946 58.044 56.100 -0.003 0.000 0.968 136 R CB -0.918 29.376 30.300 -0.009 0.000 0.861 136 R HN 0.434 nan 8.270 nan 0.000 0.440 137 A N -0.391 122.425 122.820 -0.008 0.000 1.930 137 A HA 0.025 4.337 4.320 -0.013 0.000 0.217 137 A C 2.370 179.954 177.584 0.001 0.000 1.175 137 A CA 1.503 53.536 52.037 -0.007 0.000 0.627 137 A CB -1.266 17.724 19.000 -0.018 0.000 0.815 137 A HN 0.531 nan 8.150 nan 0.000 0.443 138 G N -0.261 108.542 108.800 0.004 0.000 2.408 138 G HA2 -0.194 3.758 3.960 -0.013 0.000 0.217 138 G HA3 -0.194 3.758 3.960 -0.013 0.000 0.217 138 G C 1.356 176.277 174.900 0.035 0.000 1.150 138 G CA 0.937 46.048 45.100 0.017 0.000 0.776 138 G HN 0.666 nan 8.290 nan 0.000 0.542 139 E N -0.124 120.109 120.200 0.055 0.000 2.118 139 E HA -0.103 4.239 4.350 -0.013 0.000 0.195 139 E C 2.355 178.975 176.600 0.033 0.000 0.992 139 E CA 1.490 57.927 56.400 0.061 0.000 0.804 139 E CB -0.161 29.586 29.700 0.079 0.000 0.741 139 E HN 0.344 nan 8.360 nan 0.000 0.458 140 T N -0.460 114.108 114.554 0.023 0.000 3.081 140 T HA -0.008 4.334 4.350 -0.013 0.000 0.250 140 T C 1.712 176.417 174.700 0.008 0.000 1.100 140 T CA 0.853 62.961 62.100 0.014 0.000 1.038 140 T CB 0.201 69.075 68.868 0.010 0.000 0.962 140 T HN 0.167 nan 8.240 nan 0.000 0.516 141 S N 0.094 115.799 115.700 0.008 0.000 2.526 141 S HA 0.402 4.864 4.470 -0.013 0.000 0.220 141 S C 1.696 176.298 174.600 0.002 0.000 1.017 141 S CA 0.474 58.676 58.200 0.003 0.000 0.930 141 S CB 0.042 63.242 63.200 -0.001 0.000 0.856 141 S HN 0.514 nan 8.310 nan 0.000 0.497 142 G N 0.766 109.569 108.800 0.004 0.000 2.273 142 G HA2 -0.111 3.842 3.960 -0.013 0.000 0.280 142 G HA3 -0.111 3.842 3.960 -0.013 0.000 0.280 142 G C 0.527 175.426 174.900 -0.002 0.000 1.047 142 G CA 0.055 45.156 45.100 0.001 0.000 0.869 142 G HN 1.365 nan 8.290 nan 0.000 0.502 143 G N -0.947 107.854 108.800 0.000 0.000 4.250 143 G HA2 0.469 4.422 3.960 -0.013 0.000 0.295 143 G HA3 0.469 4.422 3.960 -0.013 0.000 0.295 143 G C 1.263 176.162 174.900 -0.002 0.000 1.081 143 G CA 0.312 45.410 45.100 -0.004 0.000 0.854 143 G HN 0.417 nan 8.290 nan 0.000 0.524 144 L N 0.735 121.962 121.223 0.008 0.000 2.042 144 L HA -0.133 4.199 4.340 -0.013 0.000 0.210 144 L C 2.930 179.802 176.870 0.003 0.000 1.076 144 L CA 1.923 56.776 54.840 0.021 0.000 0.749 144 L CB -0.070 42.014 42.059 0.042 0.000 0.893 144 L HN 0.434 nan 8.230 nan 0.000 0.432 145 D N 0.234 120.629 120.400 -0.009 0.000 2.116 145 D HA -0.269 4.364 4.640 -0.013 0.000 0.193 145 D C 2.124 178.415 176.300 -0.015 0.000 0.998 145 D CA 1.622 55.613 54.000 -0.016 0.000 0.836 145 D CB -0.725 40.064 40.800 -0.018 0.000 0.951 145 D HN 0.358 nan 8.370 nan 0.000 0.449 146 L N -0.022 121.193 121.223 -0.014 0.000 2.027 146 L HA -0.070 4.262 4.340 -0.013 0.000 0.206 146 L C 2.973 179.829 176.870 -0.023 0.000 1.074 146 L CA 0.691 55.522 54.840 -0.015 0.000 0.745 146 L CB -0.426 41.625 42.059 -0.013 0.000 0.898 146 L HN -0.050 nan 8.230 nan 0.000 0.433 147 I N -0.473 120.079 120.570 -0.030 0.000 2.194 147 I HA -0.323 3.840 4.170 -0.013 0.000 0.246 147 I C 2.404 178.478 176.117 -0.073 0.000 1.093 147 I CA 1.201 62.467 61.300 -0.056 0.000 1.355 147 I CB -0.232 37.733 38.000 -0.058 0.000 1.046 147 I HN 0.233 nan 8.210 nan 0.000 0.413 148 L N 0.100 121.295 121.223 -0.047 0.000 2.109 148 L HA -0.197 4.135 4.340 -0.013 0.000 0.207 148 L C 2.192 179.051 176.870 -0.018 0.000 1.086 148 L CA 1.802 56.616 54.840 -0.042 0.000 0.760 148 L CB -1.269 40.781 42.059 -0.015 0.000 0.910 148 L HN 0.313 nan 8.230 nan 0.000 0.437 149 D N -0.237 120.156 120.400 -0.012 0.000 2.117 149 D HA -0.201 4.431 4.640 -0.013 0.000 0.197 149 D C 2.241 178.554 176.300 0.021 0.000 0.987 149 D CA 1.194 55.197 54.000 0.005 0.000 0.829 149 D CB 0.263 41.063 40.800 0.001 0.000 0.961 149 D HN 0.002 nan 8.370 nan 0.000 0.460 150 R N -0.215 120.290 120.500 0.008 0.000 2.075 150 R HA 0.057 4.389 4.340 -0.013 0.000 0.226 150 R C 2.574 178.907 176.300 0.055 0.000 1.114 150 R CA 0.280 56.396 56.100 0.026 0.000 0.972 150 R CB -0.811 29.486 30.300 -0.004 0.000 0.869 150 R HN 0.344 nan 8.270 nan 0.000 0.437 151 L N 0.337 121.558 121.223 -0.004 0.000 2.042 151 L HA -0.166 4.166 4.340 -0.013 0.000 0.210 151 L C 2.604 179.578 176.870 0.174 0.000 1.076 151 L CA 1.485 56.337 54.840 0.019 0.000 0.749 151 L CB -0.613 41.327 42.059 -0.198 0.000 0.893 151 L HN 0.152 nan 8.230 nan 0.000 0.432 152 A N -0.822 122.075 122.820 0.128 0.000 1.902 152 A HA -0.185 4.127 4.320 -0.013 0.000 0.217 152 A C 2.491 180.157 177.584 0.136 0.000 1.181 152 A CA 2.056 54.181 52.037 0.147 0.000 0.623 152 A CB -0.575 18.480 19.000 0.091 0.000 0.818 152 A HN 0.382 nan 8.150 nan 0.000 0.443 153 S N -1.089 114.682 115.700 0.118 0.000 2.368 153 S HA -0.120 4.343 4.470 -0.013 0.000 0.224 153 S C 1.655 176.327 174.600 0.119 0.000 1.029 153 S CA 1.346 59.605 58.200 0.097 0.000 0.988 153 S CB -0.545 62.704 63.200 0.081 0.000 0.838 153 S HN 0.613 nan 8.310 nan 0.000 0.462 154 F N 2.268 122.237 119.950 0.032 0.000 2.091 154 F HA -0.142 4.377 4.527 -0.013 0.000 0.299 154 F C 1.799 177.629 175.800 0.050 0.000 1.103 154 F CA 1.404 59.426 58.000 0.037 0.000 1.228 154 F CB -0.316 38.706 39.000 0.036 0.000 0.984 154 F HN 0.101 nan 8.300 nan 0.000 0.477 155 L N -0.270 121.061 121.223 0.179 0.000 2.109 155 L HA -0.144 4.189 4.340 -0.013 0.000 0.207 155 L C 2.354 179.223 176.870 -0.001 0.000 1.086 155 L CA 1.362 56.261 54.840 0.099 0.000 0.760 155 L CB -0.700 41.501 42.059 0.236 0.000 0.910 155 L HN 0.108 nan 8.230 nan 0.000 0.437 156 E N 0.175 120.390 120.200 0.026 0.000 2.118 156 E HA -0.240 4.102 4.350 -0.013 0.000 0.195 156 E C 2.153 178.727 176.600 -0.043 0.000 0.992 156 E CA 1.266 57.669 56.400 0.005 0.000 0.804 156 E CB 0.100 29.815 29.700 0.024 0.000 0.741 156 E HN 0.366 nan 8.360 nan 0.000 0.458 157 K N 0.341 120.688 120.400 -0.089 0.000 2.116 157 K HA -0.093 4.219 4.320 -0.013 0.000 0.203 157 K C 2.121 178.619 176.600 -0.169 0.000 1.052 157 K CA 0.645 56.860 56.287 -0.119 0.000 0.952 157 K CB 0.044 32.468 32.500 -0.126 0.000 0.729 157 K HN 0.076 nan 8.250 nan 0.000 0.446 158 E N 1.001 121.036 120.200 -0.274 0.000 2.085 158 E HA -0.234 4.108 4.350 -0.013 0.000 0.194 158 E C 2.018 178.544 176.600 -0.124 0.000 0.994 158 E CA 1.011 57.262 56.400 -0.249 0.000 0.801 158 E CB 0.020 29.527 29.700 -0.321 0.000 0.743 158 E HN 0.074 nan 8.360 nan 0.000 0.453 159 L N 1.668 122.839 121.223 -0.087 0.000 1.989 159 L HA -0.232 4.101 4.340 -0.013 0.000 0.211 159 L C 2.238 179.083 176.870 -0.042 0.000 1.071 159 L CA 2.553 57.365 54.840 -0.047 0.000 0.749 159 L CB -0.596 41.450 42.059 -0.021 0.000 0.890 159 L HN 0.209 nan 8.230 nan 0.000 0.431 160 E N -1.446 118.728 120.200 -0.044 0.000 2.208 160 E HA -0.188 4.155 4.350 -0.013 0.000 0.193 160 E C 2.003 178.581 176.600 -0.037 0.000 0.988 160 E CA 0.827 57.207 56.400 -0.033 0.000 0.828 160 E CB -0.485 29.198 29.700 -0.028 0.000 0.763 160 E HN 0.334 nan 8.360 nan 0.000 0.478 161 L N 1.440 122.632 121.223 -0.052 0.000 1.943 161 L HA -0.122 4.210 4.340 -0.013 0.000 0.215 161 L C 2.278 179.125 176.870 -0.038 0.000 1.074 161 L CA 2.375 57.187 54.840 -0.048 0.000 0.759 161 L CB -1.521 40.499 42.059 -0.065 0.000 0.888 161 L HN 0.338 nan 8.230 nan 0.000 0.433 162 R N 0.000 120.475 120.500 -0.042 0.000 2.786 162 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 162 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 162 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 162 R HN 0.000 nan 8.270 nan 0.000 0.535