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 2ql9_1_A DATA FIRST_RESID 57 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGDRCKTLLE KPKLFFIQAC RGTELDDGIQ 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 57 T HA 0.000 nan 4.350 nan 0.000 0.228 57 T C 0.000 174.362 174.700 -0.563 0.000 1.109 57 T CA 0.000 61.855 62.100 -0.409 0.000 1.349 57 T CB 0.000 68.534 68.868 -0.557 0.000 0.612 58 Y N 1.899 122.169 120.300 -0.049 0.000 2.531 58 Y HA 0.523 5.073 4.550 0.001 0.000 0.249 58 Y C 0.835 176.678 175.900 -0.095 0.000 1.168 58 Y CA -0.719 57.339 58.100 -0.070 0.000 1.226 58 Y CB 0.560 38.994 38.460 -0.044 0.000 1.177 58 Y HN 0.213 nan 8.280 nan 0.000 0.527 59 Q N -1.016 118.790 119.800 0.009 0.000 2.413 59 Q HA 0.349 4.690 4.340 0.001 0.000 0.276 59 Q C -1.451 174.540 176.000 -0.015 0.000 1.099 59 Q CA -1.206 54.601 55.803 0.006 0.000 0.814 59 Q CB 2.064 30.845 28.738 0.072 0.000 1.379 59 Q HN 0.096 nan 8.270 nan 0.000 0.436 60 Y N 1.272 121.619 120.300 0.079 0.000 2.497 60 Y HA -0.007 4.544 4.550 0.001 0.000 0.334 60 Y C 0.672 176.637 175.900 0.109 0.000 1.199 60 Y CA 0.070 58.225 58.100 0.092 0.000 1.425 60 Y CB 0.353 38.869 38.460 0.093 0.000 1.291 60 Y HN 0.557 nan 8.280 nan 0.000 0.562 61 N N 3.264 122.157 118.700 0.322 0.000 2.431 61 N HA 0.030 4.771 4.740 0.001 0.000 0.265 61 N C -0.097 175.637 175.510 0.374 0.000 1.184 61 N CA 0.070 53.271 53.050 0.252 0.000 0.943 61 N CB 0.422 39.025 38.487 0.193 0.000 1.080 61 N HN 0.477 nan 8.380 nan 0.000 0.477 62 M N 1.480 121.224 119.600 0.241 0.000 2.404 62 M HA 0.125 4.606 4.480 0.001 0.000 0.271 62 M C 0.278 176.700 176.300 0.204 0.000 1.128 62 M CA -0.095 55.370 55.300 0.274 0.000 0.982 62 M CB -1.463 31.221 32.600 0.140 0.000 1.445 62 M HN 0.476 nan 8.290 nan 0.000 0.495 63 N N 1.450 120.144 118.700 -0.009 0.000 2.895 63 N HA 0.211 4.952 4.740 0.001 0.000 0.277 63 N C -1.617 173.626 175.510 -0.445 0.000 1.185 63 N CA 0.259 53.203 53.050 -0.176 0.000 1.106 63 N CB -0.227 38.133 38.487 -0.211 0.000 1.422 63 N HN -0.064 nan 8.380 nan 0.000 0.521 64 F N -0.677 119.274 119.950 0.002 0.000 2.603 64 F HA 0.339 4.866 4.527 0.001 0.000 0.317 64 F C 1.505 177.303 175.800 -0.005 0.000 1.066 64 F CA -0.900 57.104 58.000 0.006 0.000 0.941 64 F CB 1.529 40.538 39.000 0.014 0.000 1.291 64 F HN 0.180 nan 8.300 nan 0.000 0.472 65 E N 0.436 120.755 120.200 0.198 0.000 2.110 65 E HA -0.117 4.234 4.350 0.001 0.000 0.193 65 E C -0.211 176.439 176.600 0.084 0.000 0.988 65 E CA 1.230 57.692 56.400 0.104 0.000 0.804 65 E CB 0.140 29.893 29.700 0.088 0.000 0.745 65 E HN 0.363 nan 8.360 nan 0.000 0.458 66 K N 0.170 120.632 120.400 0.104 0.000 2.318 66 K HA 0.184 4.505 4.320 0.001 0.000 0.249 66 K C 0.257 176.857 176.600 -0.001 0.000 0.942 66 K CA -0.514 55.797 56.287 0.040 0.000 0.808 66 K CB 2.244 34.771 32.500 0.045 0.000 1.189 66 K HN -0.121 nan 8.250 nan 0.000 0.428 67 L N 1.141 122.298 121.223 -0.109 0.000 2.044 67 L HA 0.118 4.459 4.340 0.001 0.000 0.205 67 L C 0.559 177.286 176.870 -0.238 0.000 1.075 67 L CA 2.101 56.784 54.840 -0.263 0.000 0.747 67 L CB -0.161 41.569 42.059 -0.549 0.000 0.903 67 L HN 0.943 nan 8.230 nan 0.000 0.435 68 G N -1.185 107.547 108.800 -0.114 0.000 2.361 68 G HA2 0.046 4.007 3.960 0.001 0.000 0.305 68 G HA3 0.046 4.007 3.960 0.001 0.000 0.305 68 G C -1.504 173.589 174.900 0.321 0.000 1.367 68 G CA -0.408 44.772 45.100 0.132 0.000 0.951 68 G HN 0.238 nan 8.290 nan 0.000 0.615 69 K N -1.178 119.461 120.400 0.398 0.000 2.185 69 K HA 0.608 4.929 4.320 0.001 0.000 0.271 69 K C -0.585 176.093 176.600 0.130 0.000 1.013 69 K CA -0.420 56.076 56.287 0.349 0.000 0.943 69 K CB 1.197 33.987 32.500 0.484 0.000 0.998 69 K HN 0.909 nan 8.250 nan 0.000 0.468 70 C N 6.462 125.765 119.300 0.005 0.000 2.446 70 C HA 0.545 5.006 4.460 0.001 0.000 0.329 70 C C -0.861 174.016 174.990 -0.188 0.000 1.166 70 C CA -0.786 58.031 59.018 -0.336 0.000 1.341 70 C CB -0.447 27.030 27.740 -0.438 0.000 1.970 70 C HN 0.835 nan 8.230 nan 0.000 0.452 71 I N 6.800 127.229 120.570 -0.235 0.000 2.354 71 I HA 0.464 4.635 4.170 0.001 0.000 0.292 71 I C -0.264 175.812 176.117 -0.067 0.000 0.989 71 I CA -0.319 60.993 61.300 0.019 0.000 1.188 71 I CB 1.371 39.455 38.000 0.140 0.000 1.342 71 I HN 0.528 nan 8.210 nan 0.000 0.457 72 I N 7.442 128.034 120.570 0.037 0.000 2.382 72 I HA 0.390 4.561 4.170 0.001 0.000 0.286 72 I C -0.372 175.812 176.117 0.112 0.000 1.002 72 I CA -0.449 60.837 61.300 -0.024 0.000 1.135 72 I CB 1.605 39.557 38.000 -0.078 0.000 1.288 72 I HN 0.386 nan 8.210 nan 0.000 0.448 73 I N 5.814 126.437 120.570 0.087 0.000 2.307 73 I HA 0.193 4.364 4.170 0.001 0.000 0.289 73 I C -0.131 176.023 176.117 0.061 0.000 1.021 73 I CA -0.274 61.096 61.300 0.116 0.000 1.224 73 I CB 1.010 39.071 38.000 0.102 0.000 1.376 73 I HN 0.511 nan 8.210 nan 0.000 0.470 74 N N 6.118 124.845 118.700 0.045 0.000 2.621 74 N HA 0.230 4.970 4.740 0.001 0.000 0.237 74 N C -1.054 174.443 175.510 -0.022 0.000 0.997 74 N CA -0.477 52.578 53.050 0.007 0.000 0.918 74 N CB 0.474 38.953 38.487 -0.014 0.000 1.122 74 N HN 0.344 nan 8.380 nan 0.000 0.510 75 N N 2.603 121.292 118.700 -0.018 0.000 2.462 75 N HA 0.129 4.869 4.740 0.001 0.000 0.242 75 N C 0.487 175.913 175.510 -0.140 0.000 1.010 75 N CA -0.132 52.830 53.050 -0.146 0.000 0.939 75 N CB 1.777 40.214 38.487 -0.083 0.000 1.127 75 N HN 0.615 nan 8.380 nan 0.000 0.509 76 K N 1.652 121.919 120.400 -0.220 0.000 2.306 76 K HA 0.201 4.522 4.320 0.001 0.000 0.200 76 K C -0.378 176.190 176.600 -0.053 0.000 1.083 76 K CA 0.354 56.604 56.287 -0.061 0.000 0.959 76 K CB 0.464 32.938 32.500 -0.043 0.000 0.994 76 K HN 0.328 nan 8.250 nan 0.000 0.492 77 N N 0.666 119.196 118.700 -0.282 0.000 2.372 77 N HA 0.253 4.994 4.740 0.001 0.000 0.291 77 N C -1.338 173.931 175.510 -0.402 0.000 1.024 77 N CA -0.266 52.697 53.050 -0.146 0.000 0.873 77 N CB 1.312 39.754 38.487 -0.075 0.000 1.206 77 N HN -0.074 nan 8.380 nan 0.000 0.486 78 F N -0.226 119.754 119.950 0.050 0.000 2.561 78 F HA 0.299 4.826 4.527 0.001 0.000 0.321 78 F C 0.695 176.521 175.800 0.043 0.000 1.065 78 F CA -1.025 57.011 58.000 0.060 0.000 0.934 78 F CB 0.926 39.965 39.000 0.066 0.000 1.215 78 F HN 0.164 nan 8.300 nan 0.000 0.471 79 D N 2.359 122.887 120.400 0.213 0.000 2.455 79 D HA 0.012 4.653 4.640 0.001 0.000 0.241 79 D C 1.191 177.565 176.300 0.124 0.000 1.138 79 D CA 0.057 54.137 54.000 0.133 0.000 0.877 79 D CB 0.951 41.818 40.800 0.112 0.000 1.187 79 D HN 0.456 nan 8.370 nan 0.000 0.451 80 K N 1.747 122.197 120.400 0.083 0.000 2.127 80 K HA -0.172 4.149 4.320 0.001 0.000 0.208 80 K C 1.768 178.399 176.600 0.051 0.000 1.047 80 K CA 0.789 57.111 56.287 0.058 0.000 0.927 80 K CB -1.149 31.376 32.500 0.041 0.000 0.716 80 K HN 0.329 nan 8.250 nan 0.000 0.450 81 V N 3.058 123.007 119.914 0.059 0.000 2.392 81 V HA -0.252 3.869 4.120 0.001 0.000 0.249 81 V C 2.546 178.679 176.094 0.064 0.000 1.059 81 V CA 3.042 65.375 62.300 0.055 0.000 1.051 81 V CB -0.942 30.916 31.823 0.057 0.000 0.658 81 V HN 0.734 nan 8.190 nan 0.000 0.455 82 T N -2.774 111.836 114.554 0.094 0.000 2.995 82 T HA 0.124 4.475 4.350 0.001 0.000 0.269 82 T C 1.810 176.517 174.700 0.012 0.000 1.091 82 T CA 1.305 63.472 62.100 0.113 0.000 1.128 82 T CB -0.189 68.798 68.868 0.198 0.000 0.891 82 T HN 1.511 nan 8.240 nan 0.000 0.492 83 G N 1.302 110.093 108.800 -0.015 0.000 2.184 83 G HA2 -0.234 3.727 3.960 0.001 0.000 0.264 83 G HA3 -0.234 3.727 3.960 0.001 0.000 0.264 83 G C 0.125 174.923 174.900 -0.170 0.000 0.975 83 G CA 0.355 45.415 45.100 -0.067 0.000 0.642 83 G HN 0.517 nan 8.290 nan 0.000 0.536 84 M N 1.383 120.817 119.600 -0.276 0.000 2.217 84 M HA 0.509 4.990 4.480 0.001 0.000 0.354 84 M C 1.228 177.375 176.300 -0.254 0.000 1.225 84 M CA -0.557 54.402 55.300 -0.569 0.000 1.137 84 M CB 0.241 32.170 32.600 -1.118 0.000 1.576 84 M HN 0.279 nan 8.290 nan 0.000 0.461 85 G N 1.879 110.561 108.800 -0.195 0.000 2.562 85 G HA2 0.468 4.429 3.960 0.001 0.000 0.275 85 G HA3 0.468 4.429 3.960 0.001 0.000 0.275 85 G C -0.476 174.563 174.900 0.233 0.000 1.196 85 G CA -0.700 44.426 45.100 0.044 0.000 0.908 85 G HN 0.552 nan 8.290 nan 0.000 0.524 86 V N 0.725 120.747 119.914 0.179 0.000 2.599 86 V HA 0.059 4.179 4.120 0.001 0.000 0.300 86 V C 0.957 177.134 176.094 0.139 0.000 1.034 86 V CA 0.292 62.704 62.300 0.186 0.000 1.115 86 V CB 0.702 32.587 31.823 0.103 0.000 0.934 86 V HN 0.631 nan 8.190 nan 0.000 0.485 87 R N 3.993 124.573 120.500 0.134 0.000 4.138 87 R HA 0.179 4.520 4.340 0.001 0.000 0.206 87 R C -0.017 176.294 176.300 0.018 0.000 1.667 87 R CA -0.389 55.723 56.100 0.021 0.000 1.481 87 R CB -0.396 29.881 30.300 -0.039 0.000 1.388 87 R HN 0.654 nan 8.270 nan 0.000 0.776 88 N N 0.784 119.499 118.700 0.024 0.000 2.357 88 N HA -0.058 4.683 4.740 0.001 0.000 0.257 88 N C 1.313 176.825 175.510 0.004 0.000 1.250 88 N CA 1.477 54.535 53.050 0.014 0.000 0.862 88 N CB 1.169 39.665 38.487 0.015 0.000 1.066 88 N HN 0.718 nan 8.380 nan 0.000 0.468 89 G N 0.899 109.700 108.800 0.000 0.000 2.232 89 G HA2 -0.313 3.648 3.960 0.001 0.000 0.226 89 G HA3 -0.313 3.648 3.960 0.001 0.000 0.226 89 G C 0.978 175.874 174.900 -0.005 0.000 0.996 89 G CA 0.526 45.625 45.100 -0.002 0.000 0.626 89 G HN 0.591 nan 8.290 nan 0.000 0.509 90 T N 0.155 114.705 114.554 -0.007 0.000 3.035 90 T HA 0.059 4.410 4.350 0.001 0.000 0.268 90 T C 1.876 176.567 174.700 -0.014 0.000 1.109 90 T CA 1.917 64.011 62.100 -0.010 0.000 1.119 90 T CB -0.291 68.572 68.868 -0.008 0.000 0.900 90 T HN 0.350 nan 8.240 nan 0.000 0.503 91 D N 0.940 121.330 120.400 -0.016 0.000 2.149 91 D HA 0.014 4.655 4.640 0.001 0.000 0.201 91 D C 2.221 178.510 176.300 -0.019 0.000 0.972 91 D CA 0.893 54.879 54.000 -0.025 0.000 0.835 91 D CB -0.008 40.775 40.800 -0.028 0.000 0.966 91 D HN 0.448 nan 8.370 nan 0.000 0.476 92 K N 0.597 120.990 120.400 -0.011 0.000 2.097 92 K HA -0.108 4.213 4.320 0.001 0.000 0.205 92 K C 1.552 178.153 176.600 0.002 0.000 1.050 92 K CA 0.878 57.162 56.287 -0.004 0.000 0.938 92 K CB 0.075 32.575 32.500 -0.001 0.000 0.718 92 K HN 0.047 nan 8.250 nan 0.000 0.442 93 D N 0.948 121.347 120.400 -0.002 0.000 2.084 93 D HA -0.142 4.499 4.640 0.001 0.000 0.194 93 D C 1.918 178.216 176.300 -0.003 0.000 0.990 93 D CA 1.480 55.480 54.000 -0.001 0.000 0.826 93 D CB -0.308 40.488 40.800 -0.006 0.000 0.971 93 D HN 0.168 nan 8.370 nan 0.000 0.453 94 A N 0.849 123.663 122.820 -0.011 0.000 1.883 94 A HA -0.253 4.067 4.320 0.001 0.000 0.217 94 A C 2.135 179.738 177.584 0.031 0.000 1.186 94 A CA 2.029 54.059 52.037 -0.011 0.000 0.624 94 A CB -0.671 18.313 19.000 -0.027 0.000 0.822 94 A HN 0.297 nan 8.150 nan 0.000 0.444 95 E N -0.453 119.758 120.200 0.019 0.000 2.072 95 E HA -0.089 4.262 4.350 0.001 0.000 0.191 95 E C 2.173 178.838 176.600 0.109 0.000 0.985 95 E CA 0.905 57.334 56.400 0.048 0.000 0.801 95 E CB -0.232 29.468 29.700 -0.001 0.000 0.750 95 E HN 0.550 nan 8.360 nan 0.000 0.452 96 A N 0.797 123.656 122.820 0.066 0.000 1.933 96 A HA -0.128 4.193 4.320 0.001 0.000 0.218 96 A C 2.140 179.775 177.584 0.086 0.000 1.175 96 A CA 0.927 53.003 52.037 0.066 0.000 0.628 96 A CB -0.506 18.517 19.000 0.038 0.000 0.814 96 A HN 0.274 nan 8.150 nan 0.000 0.444 97 L N -2.225 119.041 121.223 0.072 0.000 2.109 97 L HA -0.103 4.238 4.340 0.001 0.000 0.207 97 L C 2.412 179.346 176.870 0.106 0.000 1.086 97 L CA 1.304 56.183 54.840 0.065 0.000 0.760 97 L CB -0.496 41.502 42.059 -0.102 0.000 0.910 97 L HN 0.498 nan 8.230 nan 0.000 0.437 98 F N 1.151 121.086 119.950 -0.026 0.000 2.069 98 F HA -0.281 4.247 4.527 0.001 0.000 0.298 98 F C 2.490 178.318 175.800 0.047 0.000 1.113 98 F CA 1.776 59.767 58.000 -0.015 0.000 1.214 98 F CB -0.121 38.856 39.000 -0.039 0.000 0.978 98 F HN -0.132 nan 8.300 nan 0.000 0.474 99 K N -0.471 120.017 120.400 0.147 0.000 2.026 99 K HA -0.201 4.119 4.320 0.001 0.000 0.208 99 K C 2.222 178.812 176.600 -0.017 0.000 1.048 99 K CA 1.690 58.011 56.287 0.057 0.000 0.929 99 K CB -0.876 31.690 32.500 0.111 0.000 0.713 99 K HN 0.347 nan 8.250 nan 0.000 0.439 100 C N 0.242 119.559 119.300 0.028 0.000 2.432 100 C HA -0.103 4.357 4.460 0.001 0.000 0.277 100 C C 2.434 177.365 174.990 -0.099 0.000 1.249 100 C CA 0.592 59.590 59.018 -0.032 0.000 1.725 100 C CB -0.936 26.790 27.740 -0.023 0.000 2.028 100 C HN 0.345 nan 8.230 nan 0.000 0.477 101 F N 0.877 120.726 119.950 -0.168 0.000 2.325 101 F HA -0.022 4.505 4.527 0.001 0.000 0.299 101 F C 2.468 178.237 175.800 -0.052 0.000 1.090 101 F CA 1.243 59.179 58.000 -0.106 0.000 1.392 101 F CB -0.555 38.267 39.000 -0.297 0.000 1.053 101 F HN 0.077 nan 8.300 nan 0.000 0.521 102 R N 0.076 120.523 120.500 -0.089 0.000 2.075 102 R HA -0.111 4.230 4.340 0.001 0.000 0.232 102 R C 2.470 178.716 176.300 -0.089 0.000 1.126 102 R CA 1.634 57.623 56.100 -0.185 0.000 0.963 102 R CB -0.952 29.099 30.300 -0.414 0.000 0.858 102 R HN 0.104 nan 8.270 nan 0.000 0.435 103 S N -0.308 115.342 115.700 -0.083 0.000 2.400 103 S HA -0.050 4.421 4.470 0.001 0.000 0.232 103 S C 1.741 176.293 174.600 -0.080 0.000 1.025 103 S CA 1.162 59.321 58.200 -0.069 0.000 0.993 103 S CB -0.208 62.953 63.200 -0.064 0.000 0.808 103 S HN 0.405 nan 8.310 nan 0.000 0.478 104 L N -0.071 121.100 121.223 -0.088 0.000 2.291 104 L HA 0.168 4.509 4.340 0.001 0.000 0.214 104 L C 1.978 178.750 176.870 -0.164 0.000 1.120 104 L CA 0.825 55.596 54.840 -0.116 0.000 0.799 104 L CB -0.403 41.598 42.059 -0.096 0.000 0.925 104 L HN 0.613 nan 8.230 nan 0.000 0.446 105 G N -1.524 107.200 108.800 -0.126 0.000 2.205 105 G HA2 -0.208 3.753 3.960 0.001 0.000 0.180 105 G HA3 -0.208 3.753 3.960 0.001 0.000 0.180 105 G C 0.060 174.853 174.900 -0.177 0.000 1.004 105 G CA -0.742 44.261 45.100 -0.162 0.000 0.670 105 G HN 0.051 nan 8.290 nan 0.000 0.496 106 F N 2.173 122.086 119.950 -0.061 0.000 2.459 106 F HA 0.389 4.917 4.527 0.001 0.000 0.346 106 F C 0.550 176.314 175.800 -0.059 0.000 1.128 106 F CA -0.088 57.889 58.000 -0.037 0.000 1.268 106 F CB 0.694 39.694 39.000 0.001 0.000 1.161 106 F HN -0.066 nan 8.300 nan 0.000 0.583 107 D N 2.799 123.309 120.400 0.184 0.000 2.468 107 D HA 0.164 4.805 4.640 0.001 0.000 0.218 107 D C -0.370 175.991 176.300 0.102 0.000 1.155 107 D CA 0.073 54.136 54.000 0.104 0.000 0.924 107 D CB 1.219 42.083 40.800 0.108 0.000 1.029 107 D HN 0.242 nan 8.370 nan 0.000 0.515 108 V N 2.793 122.718 119.914 0.019 0.000 2.617 108 V HA 0.570 4.691 4.120 0.001 0.000 0.298 108 V C -0.478 175.693 176.094 0.128 0.000 1.048 108 V CA -0.370 61.931 62.300 0.001 0.000 0.964 108 V CB 1.302 33.022 31.823 -0.172 0.000 1.004 108 V HN 0.318 nan 8.190 nan 0.000 0.466 109 I N 5.622 126.245 120.570 0.089 0.000 2.619 109 I HA 0.472 4.643 4.170 0.001 0.000 0.292 109 I C -0.892 175.106 176.117 -0.199 0.000 1.100 109 I CA -0.907 60.370 61.300 -0.039 0.000 1.043 109 I CB 2.317 40.255 38.000 -0.103 0.000 1.239 109 I HN 0.378 nan 8.210 nan 0.000 0.420 110 V N 5.909 125.636 119.914 -0.311 0.000 2.435 110 V HA 0.393 4.514 4.120 0.001 0.000 0.290 110 V C -1.099 174.701 176.094 -0.490 0.000 1.030 110 V CA -0.612 61.525 62.300 -0.271 0.000 0.881 110 V CB 1.269 33.003 31.823 -0.148 0.000 0.983 110 V HN 0.422 nan 8.190 nan 0.000 0.445 111 Y N 2.982 123.277 120.300 -0.009 0.000 2.328 111 Y HA 0.481 5.032 4.550 0.002 0.000 0.336 111 Y C 0.500 176.383 175.900 -0.028 0.000 0.960 111 Y CA -0.793 57.300 58.100 -0.011 0.000 1.134 111 Y CB 1.369 39.833 38.460 0.007 0.000 1.166 111 Y HN 0.541 nan 8.280 nan 0.000 0.464 112 N N 3.303 122.045 118.700 0.069 0.000 2.443 112 N HA 0.119 4.860 4.740 0.001 0.000 0.295 112 N C -1.018 174.483 175.510 -0.014 0.000 1.076 112 N CA -0.414 52.638 53.050 0.005 0.000 0.919 112 N CB 1.122 39.588 38.487 -0.035 0.000 1.176 112 N HN 0.701 nan 8.380 nan 0.000 0.487 113 D N 0.381 120.734 120.400 -0.077 0.000 2.802 113 D HA -0.160 4.481 4.640 0.001 0.000 0.229 113 D C -0.309 175.943 176.300 -0.080 0.000 1.203 113 D CA 0.711 54.623 54.000 -0.147 0.000 0.712 113 D CB -1.365 39.342 40.800 -0.156 0.000 0.973 113 D HN 0.376 nan 8.370 nan 0.000 0.407 114 C N 1.258 120.537 119.300 -0.036 0.000 2.536 114 C HA 0.460 4.921 4.460 0.001 0.000 0.396 114 C C 1.530 176.524 174.990 0.007 0.000 1.279 114 C CA -0.703 58.316 59.018 0.002 0.000 2.148 114 C CB 0.886 28.640 27.740 0.024 0.000 2.584 114 C HN 0.568 nan 8.230 nan 0.000 0.579 115 S N 1.401 117.110 115.700 0.015 0.000 2.624 115 S HA 0.134 4.605 4.470 0.001 0.000 0.263 115 S C 0.967 175.594 174.600 0.045 0.000 1.287 115 S CA -0.574 57.647 58.200 0.034 0.000 0.990 115 S CB 0.266 63.482 63.200 0.027 0.000 0.950 115 S HN 0.814 nan 8.310 nan 0.000 0.561 116 C N 0.843 120.176 119.300 0.056 0.000 2.413 116 C HA -0.032 4.429 4.460 0.001 0.000 0.276 116 C C 3.180 178.192 174.990 0.037 0.000 1.248 116 C CA 1.143 60.192 59.018 0.051 0.000 1.742 116 C CB -2.126 25.637 27.740 0.040 0.000 2.017 116 C HN 0.995 nan 8.230 nan 0.000 0.481 117 A N 0.503 123.340 122.820 0.027 0.000 1.933 117 A HA -0.213 4.108 4.320 0.001 0.000 0.218 117 A C 2.072 179.660 177.584 0.008 0.000 1.175 117 A CA 2.277 54.325 52.037 0.018 0.000 0.628 117 A CB -0.474 18.534 19.000 0.013 0.000 0.814 117 A HN 0.536 nan 8.150 nan 0.000 0.444 118 K N -0.048 120.354 120.400 0.004 0.000 2.026 118 K HA -0.039 4.282 4.320 0.001 0.000 0.208 118 K C 1.953 178.532 176.600 -0.034 0.000 1.048 118 K CA 2.029 58.304 56.287 -0.019 0.000 0.929 118 K CB -0.488 32.005 32.500 -0.012 0.000 0.713 118 K HN 0.505 nan 8.250 nan 0.000 0.439 119 M N 0.288 119.887 119.600 -0.002 0.000 2.080 119 M HA -0.216 4.265 4.480 0.001 0.000 0.260 119 M C 2.211 178.535 176.300 0.040 0.000 1.068 119 M CA 1.568 56.877 55.300 0.015 0.000 1.109 119 M CB -0.422 32.213 32.600 0.059 0.000 1.342 119 M HN 0.144 nan 8.290 nan 0.000 0.405 120 Q N 0.409 120.240 119.800 0.052 0.000 2.061 120 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 120 Q C 1.658 177.660 176.000 0.002 0.000 0.984 120 Q CA 1.939 57.792 55.803 0.083 0.000 0.846 120 Q CB -0.652 28.136 28.738 0.083 0.000 0.902 120 Q HN 0.539 nan 8.270 nan 0.000 0.421 121 D N -0.204 120.176 120.400 -0.033 0.000 2.117 121 D HA -0.144 4.497 4.640 0.001 0.000 0.197 121 D C 1.839 178.078 176.300 -0.103 0.000 0.987 121 D CA 0.490 54.442 54.000 -0.079 0.000 0.829 121 D CB -0.005 40.761 40.800 -0.058 0.000 0.961 121 D HN 0.020 nan 8.370 nan 0.000 0.460 122 L N 0.365 121.528 121.223 -0.100 0.000 1.971 122 L HA -0.163 4.178 4.340 0.001 0.000 0.215 122 L C 2.318 179.174 176.870 -0.024 0.000 1.072 122 L CA 1.406 56.163 54.840 -0.138 0.000 0.758 122 L CB -0.965 40.945 42.059 -0.248 0.000 0.889 122 L HN 0.267 nan 8.230 nan 0.000 0.433 123 L N -0.774 120.488 121.223 0.065 0.000 2.093 123 L HA -0.213 4.128 4.340 0.001 0.000 0.208 123 L C 2.472 179.294 176.870 -0.080 0.000 1.085 123 L CA 1.468 56.454 54.840 0.243 0.000 0.755 123 L CB -1.113 41.224 42.059 0.464 0.000 0.904 123 L HN 0.423 nan 8.230 nan 0.000 0.435 124 K N 0.036 120.198 120.400 -0.396 0.000 2.026 124 K HA -0.184 4.137 4.320 0.001 0.000 0.208 124 K C 2.158 178.530 176.600 -0.380 0.000 1.048 124 K CA 1.140 56.980 56.287 -0.745 0.000 0.929 124 K CB 0.201 32.276 32.500 -0.708 0.000 0.713 124 K HN 0.039 nan 8.250 nan 0.000 0.439 125 K N 0.343 120.615 120.400 -0.213 0.000 2.057 125 K HA -0.110 4.211 4.320 0.001 0.000 0.207 125 K C 2.109 178.659 176.600 -0.083 0.000 1.049 125 K CA 1.371 57.583 56.287 -0.125 0.000 0.931 125 K CB -0.448 32.008 32.500 -0.073 0.000 0.714 125 K HN 0.266 nan 8.250 nan 0.000 0.440 126 A N 1.659 124.465 122.820 -0.023 0.000 1.902 126 A HA -0.170 4.150 4.320 0.001 0.000 0.217 126 A C 2.304 179.891 177.584 0.005 0.000 1.181 126 A CA 2.381 54.474 52.037 0.094 0.000 0.623 126 A CB -0.692 18.484 19.000 0.294 0.000 0.818 126 A HN 0.447 nan 8.150 nan 0.000 0.443 127 S N -0.120 115.365 115.700 -0.357 0.000 2.474 127 S HA -0.111 4.360 4.470 0.001 0.000 0.235 127 S C 1.197 175.646 174.600 -0.252 0.000 0.997 127 S CA 1.302 59.113 58.200 -0.648 0.000 0.949 127 S CB -0.377 62.115 63.200 -1.180 0.000 0.766 127 S HN 0.688 nan 8.310 nan 0.000 0.517 128 E N 0.716 120.811 120.200 -0.175 0.000 2.474 128 E HA 0.190 4.541 4.350 0.001 0.000 0.195 128 E C 0.190 176.740 176.600 -0.085 0.000 1.039 128 E CA -0.106 56.224 56.400 -0.115 0.000 0.881 128 E CB 0.266 29.894 29.700 -0.120 0.000 0.970 128 E HN 0.693 nan 8.360 nan 0.000 0.486 129 E N 1.222 121.364 120.200 -0.096 0.000 2.342 129 E HA 0.060 4.411 4.350 0.001 0.000 0.257 129 E C -0.426 176.005 176.600 -0.282 0.000 1.150 129 E CA -0.432 55.852 56.400 -0.192 0.000 0.926 129 E CB 0.632 30.180 29.700 -0.253 0.000 1.074 129 E HN -0.108 nan 8.360 nan 0.000 0.449 130 D N 0.582 120.823 120.400 -0.265 0.000 2.347 130 D HA 0.041 4.682 4.640 0.001 0.000 0.235 130 D C -0.196 175.938 176.300 -0.275 0.000 1.149 130 D CA 0.007 53.899 54.000 -0.180 0.000 0.850 130 D CB 0.318 41.069 40.800 -0.082 0.000 1.061 130 D HN 0.428 nan 8.370 nan 0.000 0.487 131 H N 2.684 121.758 119.070 0.008 0.000 2.520 131 H HA 0.074 4.631 4.556 0.001 0.000 0.284 131 H C 1.205 176.524 175.328 -0.016 0.000 1.037 131 H CA 0.088 56.138 56.048 0.004 0.000 1.168 131 H CB 0.402 30.164 29.762 0.001 0.000 1.497 131 H HN 0.389 nan 8.280 nan 0.000 0.547 132 T N 1.175 115.778 114.554 0.083 0.000 2.685 132 T HA -0.156 4.195 4.350 0.001 0.000 0.268 132 T C 1.605 176.398 174.700 0.156 0.000 1.034 132 T CA 1.269 63.431 62.100 0.104 0.000 1.149 132 T CB 0.012 68.933 68.868 0.090 0.000 0.860 132 T HN 0.476 nan 8.240 nan 0.000 0.449 133 N N 1.081 119.861 118.700 0.134 0.000 2.276 133 N HA 0.361 5.102 4.740 0.001 0.000 0.212 133 N C -0.155 175.453 175.510 0.163 0.000 1.127 133 N CA -0.044 53.135 53.050 0.214 0.000 0.834 133 N CB 0.410 38.983 38.487 0.143 0.000 1.014 133 N HN 0.359 nan 8.380 nan 0.000 0.491 134 A N -0.255 122.552 122.820 -0.021 0.000 2.325 134 A HA 0.737 5.058 4.320 0.001 0.000 0.333 134 A C 0.943 178.185 177.584 -0.569 0.000 1.155 134 A CA -0.468 51.504 52.037 -0.109 0.000 0.814 134 A CB 1.203 20.243 19.000 0.067 0.000 1.206 134 A HN 0.132 nan 8.150 nan 0.000 0.482 135 A N 0.346 122.918 122.820 -0.414 0.000 1.975 135 A HA 0.354 4.675 4.320 0.001 0.000 0.215 135 A C 1.139 178.533 177.584 -0.318 0.000 1.170 135 A CA 1.610 53.339 52.037 -0.514 0.000 0.656 135 A CB -1.000 17.973 19.000 -0.045 0.000 0.821 135 A HN 2.097 nan 8.150 nan 0.000 0.449 136 C N -5.381 113.829 119.300 -0.150 0.000 3.254 136 C HA 0.808 5.269 4.460 0.001 0.000 0.374 136 C C -1.230 173.850 174.990 0.150 0.000 1.710 136 C CA -1.220 57.776 59.018 -0.037 0.000 1.149 136 C CB 0.579 28.309 27.740 -0.018 0.000 2.019 136 C HN 0.697 nan 8.230 nan 0.000 0.427 137 F N 0.966 120.904 119.950 -0.021 0.000 2.608 137 F HA 0.806 5.334 4.527 0.002 0.000 0.309 137 F C -0.505 175.188 175.800 -0.178 0.000 1.103 137 F CA 0.223 58.183 58.000 -0.066 0.000 0.954 137 F CB 1.712 40.562 39.000 -0.250 0.000 1.267 137 F HN 1.360 nan 8.300 nan 0.000 0.444 138 A N 3.549 125.577 122.820 -1.319 0.000 2.486 138 A HA 0.762 5.082 4.320 0.001 0.000 0.300 138 A C -1.829 174.914 177.584 -1.401 0.000 1.048 138 A CA -0.633 50.707 52.037 -1.161 0.000 0.696 138 A CB 1.306 19.765 19.000 -0.901 0.000 1.278 138 A HN 1.157 nan 8.150 nan 0.000 0.405 139 C N 3.002 121.679 119.300 -1.039 0.000 2.535 139 C HA 0.783 5.244 4.460 0.001 0.000 0.319 139 C C -1.223 173.587 174.990 -0.300 0.000 1.171 139 C CA -0.535 58.088 59.018 -0.658 0.000 1.394 139 C CB -0.349 27.063 27.740 -0.546 0.000 1.990 139 C HN 0.704 nan 8.230 nan 0.000 0.466 140 I N 6.392 126.813 120.570 -0.248 0.000 2.406 140 I HA 0.452 4.623 4.170 0.001 0.000 0.290 140 I C -0.650 175.446 176.117 -0.035 0.000 0.999 140 I CA -0.435 60.779 61.300 -0.143 0.000 1.124 140 I CB 1.486 39.263 38.000 -0.372 0.000 1.289 140 I HN 0.447 nan 8.210 nan 0.000 0.441 141 L N 7.331 128.583 121.223 0.049 0.000 2.305 141 L HA 0.572 4.913 4.340 0.001 0.000 0.284 141 L C -0.831 176.078 176.870 0.065 0.000 1.013 141 L CA -0.559 54.327 54.840 0.075 0.000 0.819 141 L CB 1.463 43.592 42.059 0.117 0.000 1.227 141 L HN 0.428 nan 8.230 nan 0.000 0.417 142 L N 3.376 124.634 121.223 0.059 0.000 2.345 142 L HA 0.687 5.028 4.340 0.001 0.000 0.274 142 L C -0.120 176.801 176.870 0.086 0.000 0.999 142 L CA 0.006 54.875 54.840 0.050 0.000 0.849 142 L CB 1.643 43.712 42.059 0.018 0.000 1.220 142 L HN 0.703 nan 8.230 nan 0.000 0.422 143 S N 0.423 116.179 115.700 0.094 0.000 2.671 143 S HA 0.426 4.897 4.470 0.001 0.000 0.270 143 S C -1.308 173.314 174.600 0.037 0.000 1.166 143 S CA -0.718 57.580 58.200 0.164 0.000 0.868 143 S CB 1.085 64.472 63.200 0.311 0.000 1.190 143 S HN 0.583 nan 8.310 nan 0.000 0.494 144 H N -0.032 119.060 119.070 0.037 0.000 2.544 144 H HA 0.678 5.235 4.556 0.001 0.000 0.365 144 H C 0.627 176.036 175.328 0.136 0.000 1.268 144 H CA 0.802 56.756 56.048 -0.158 0.000 1.400 144 H CB 1.070 30.386 29.762 -0.742 0.000 1.538 144 H HN 0.959 nan 8.280 nan 0.000 0.597 145 G N 0.227 109.217 108.800 0.318 0.000 2.495 145 G HA2 0.367 4.328 3.960 0.001 0.000 0.294 145 G HA3 0.367 4.328 3.960 0.001 0.000 0.294 145 G C -1.357 173.680 174.900 0.229 0.000 1.397 145 G CA -0.593 44.712 45.100 0.341 0.000 0.790 145 G HN 0.405 nan 8.290 nan 0.000 0.486 146 E N -0.581 119.705 120.200 0.144 0.000 2.459 146 E HA 0.436 4.787 4.350 0.001 0.000 0.275 146 E C -0.826 175.799 176.600 0.042 0.000 0.987 146 E CA -1.034 55.416 56.400 0.083 0.000 0.828 146 E CB 1.661 31.401 29.700 0.067 0.000 1.428 146 E HN 0.552 nan 8.360 nan 0.000 0.457 147 E N 1.546 121.761 120.200 0.024 0.000 2.585 147 E HA -0.070 4.281 4.350 0.001 0.000 0.252 147 E C -0.120 176.479 176.600 -0.002 0.000 0.981 147 E CA 0.679 57.085 56.400 0.010 0.000 0.943 147 E CB -0.342 29.361 29.700 0.004 0.000 0.923 147 E HN 0.509 nan 8.360 nan 0.000 0.486 148 N N 0.935 119.632 118.700 -0.005 0.000 2.936 148 N HA -0.197 4.544 4.740 0.001 0.000 0.236 148 N C -0.421 175.075 175.510 -0.022 0.000 0.930 148 N CA 1.306 54.345 53.050 -0.019 0.000 0.966 148 N CB -1.863 36.609 38.487 -0.026 0.000 1.090 148 N HN 0.421 nan 8.380 nan 0.000 0.592 149 V N -2.101 117.805 119.914 -0.013 0.000 2.962 149 V HA 0.848 4.969 4.120 0.001 0.000 0.313 149 V C -0.039 176.063 176.094 0.013 0.000 1.099 149 V CA -1.042 61.242 62.300 -0.026 0.000 0.971 149 V CB 3.105 34.880 31.823 -0.080 0.000 1.028 149 V HN 0.129 nan 8.190 nan 0.000 0.430 150 I N 1.987 122.569 120.570 0.020 0.000 2.608 150 I HA 0.615 4.786 4.170 0.001 0.000 0.295 150 I C -1.364 174.827 176.117 0.123 0.000 1.049 150 I CA -0.954 60.414 61.300 0.113 0.000 1.063 150 I CB 2.253 40.327 38.000 0.123 0.000 1.248 150 I HN 0.803 nan 8.210 nan 0.000 0.424 151 Y N 4.494 124.883 120.300 0.148 0.000 2.319 151 Y HA 0.516 5.067 4.550 0.002 0.000 0.328 151 Y C 0.934 177.012 175.900 0.297 0.000 1.133 151 Y CA 0.311 58.540 58.100 0.215 0.000 1.265 151 Y CB 1.499 40.097 38.460 0.229 0.000 1.218 151 Y HN 0.587 nan 8.280 nan 0.000 0.508 152 G N 1.815 110.847 108.800 0.387 0.000 2.613 152 G HA2 0.250 4.211 3.960 0.001 0.000 0.303 152 G HA3 0.250 4.211 3.960 0.001 0.000 0.303 152 G C 0.292 175.397 174.900 0.342 0.000 1.312 152 G CA -0.836 44.420 45.100 0.260 0.000 1.036 152 G HN 0.743 nan 8.290 nan 0.000 0.513 153 K N -1.264 119.207 120.400 0.119 0.000 2.362 153 K HA -0.037 4.284 4.320 0.001 0.000 0.200 153 K C 0.621 177.351 176.600 0.218 0.000 1.046 153 K CA 1.693 58.016 56.287 0.060 0.000 0.952 153 K CB 0.139 32.583 32.500 -0.094 0.000 0.753 153 K HN 0.434 nan 8.250 nan 0.000 0.466 154 D N -0.217 120.297 120.400 0.190 0.000 2.431 154 D HA 0.215 4.856 4.640 0.001 0.000 0.213 154 D C 0.646 177.045 176.300 0.163 0.000 1.130 154 D CA 0.151 54.245 54.000 0.158 0.000 0.834 154 D CB 0.869 41.723 40.800 0.090 0.000 0.985 154 D HN 0.334 nan 8.370 nan 0.000 0.504 155 G N -0.326 108.609 108.800 0.225 0.000 2.350 155 G HA2 0.335 4.295 3.960 0.001 0.000 0.276 155 G HA3 0.335 4.295 3.960 0.001 0.000 0.276 155 G C -1.306 173.535 174.900 -0.100 0.000 1.313 155 G CA -0.327 44.828 45.100 0.092 0.000 0.903 155 G HN 0.561 nan 8.290 nan 0.000 0.490 156 V N -2.416 117.309 119.914 -0.314 0.000 2.732 156 V HA 0.956 5.077 4.120 0.001 0.000 0.310 156 V C 0.039 176.038 176.094 -0.158 0.000 1.053 156 V CA 0.242 62.304 62.300 -0.397 0.000 0.957 156 V CB 1.547 33.023 31.823 -0.579 0.000 1.018 156 V HN 1.688 nan 8.190 nan 0.000 0.452 157 T N 3.063 117.557 114.554 -0.100 0.000 2.916 157 T HA 0.633 4.984 4.350 0.001 0.000 0.305 157 T C -3.137 171.541 174.700 -0.037 0.000 1.119 157 T CA -1.577 60.497 62.100 -0.043 0.000 1.008 157 T CB 2.197 71.067 68.868 0.003 0.000 1.129 157 T HN 0.747 nan 8.240 nan 0.000 0.480 158 P HA 0.294 nan 4.420 nan 0.000 0.267 158 P C 0.876 178.157 177.300 -0.031 0.000 1.209 158 P CA -0.095 62.982 63.100 -0.038 0.000 0.763 158 P CB 0.313 31.987 31.700 -0.044 0.000 0.816 159 I N 2.878 123.427 120.570 -0.035 0.000 2.286 159 I HA -0.261 3.909 4.170 0.001 0.000 0.248 159 I C 2.297 178.358 176.117 -0.092 0.000 1.115 159 I CA 1.438 62.711 61.300 -0.046 0.000 1.392 159 I CB -0.316 37.654 38.000 -0.048 0.000 1.065 159 I HN 0.468 nan 8.210 nan 0.000 0.418 160 K N 1.019 121.363 120.400 -0.093 0.000 2.103 160 K HA -0.239 4.082 4.320 0.001 0.000 0.207 160 K C 1.465 177.988 176.600 -0.127 0.000 1.048 160 K CA 1.944 58.162 56.287 -0.115 0.000 0.930 160 K CB -0.039 32.407 32.500 -0.089 0.000 0.716 160 K HN 0.278 nan 8.250 nan 0.000 0.444 161 D N 0.728 121.065 120.400 -0.105 0.000 2.224 161 D HA -0.100 4.541 4.640 0.001 0.000 0.205 161 D C 1.964 178.177 176.300 -0.145 0.000 0.965 161 D CA 0.727 54.643 54.000 -0.141 0.000 0.852 161 D CB 0.020 40.773 40.800 -0.079 0.000 0.947 161 D HN 0.279 nan 8.370 nan 0.000 0.494 162 L N 0.752 121.964 121.223 -0.018 0.000 2.072 162 L HA -0.104 4.236 4.340 0.001 0.000 0.205 162 L C 2.607 179.603 176.870 0.211 0.000 1.079 162 L CA 1.547 56.475 54.840 0.146 0.000 0.752 162 L CB -0.627 41.513 42.059 0.135 0.000 0.906 162 L HN 0.136 nan 8.230 nan 0.000 0.436 163 T N -3.345 111.179 114.554 -0.050 0.000 3.014 163 T HA 0.077 4.428 4.350 0.001 0.000 0.263 163 T C 1.929 176.669 174.700 0.066 0.000 1.078 163 T CA 0.578 62.596 62.100 -0.137 0.000 1.135 163 T CB -0.093 68.364 68.868 -0.685 0.000 0.895 163 T HN 0.225 nan 8.240 nan 0.000 0.480 164 A N 1.809 124.571 122.820 -0.096 0.000 2.024 164 A HA -0.183 4.138 4.320 0.001 0.000 0.220 164 A C 2.169 179.694 177.584 -0.097 0.000 1.164 164 A CA 1.450 53.416 52.037 -0.119 0.000 0.643 164 A CB -1.093 17.784 19.000 -0.205 0.000 0.806 164 A HN 0.695 nan 8.150 nan 0.000 0.451 165 H N -1.623 117.450 119.070 0.005 0.000 2.489 165 H HA -0.111 4.446 4.556 0.001 0.000 0.295 165 H C 0.823 175.916 175.328 -0.390 0.000 1.082 165 H CA 1.301 57.214 56.048 -0.225 0.000 1.295 165 H CB -0.263 29.269 29.762 -0.382 0.000 1.380 165 H HN 0.646 nan 8.280 nan 0.000 0.548 166 F N 0.738 120.730 119.950 0.071 0.000 2.692 166 F HA 0.165 4.693 4.527 0.001 0.000 0.303 166 F C 1.218 177.025 175.800 0.011 0.000 1.114 166 F CA -0.278 57.733 58.000 0.019 0.000 1.361 166 F CB 0.058 39.098 39.000 0.067 0.000 1.063 166 F HN -0.180 nan 8.300 nan 0.000 0.550 167 R N 0.143 120.708 120.500 0.108 0.000 2.734 167 R HA 0.098 4.439 4.340 0.001 0.000 0.266 167 R C 1.761 178.091 176.300 0.050 0.000 1.044 167 R CA 0.456 56.597 56.100 0.067 0.000 1.128 167 R CB 0.055 30.368 30.300 0.022 0.000 1.010 167 R HN 0.327 nan 8.270 nan 0.000 0.461 168 G N 1.762 110.592 108.800 0.051 0.000 2.503 168 G HA2 -0.317 3.644 3.960 0.001 0.000 0.221 168 G HA3 -0.317 3.644 3.960 0.001 0.000 0.221 168 G C 0.840 175.756 174.900 0.026 0.000 1.131 168 G CA 1.212 46.338 45.100 0.043 0.000 0.756 168 G HN 0.825 nan 8.290 nan 0.000 0.572 169 D N -0.494 119.916 120.400 0.016 0.000 2.340 169 D HA 0.036 4.676 4.640 0.001 0.000 0.220 169 D C 1.887 178.184 176.300 -0.004 0.000 1.039 169 D CA 0.057 54.061 54.000 0.007 0.000 0.866 169 D CB -0.139 40.664 40.800 0.005 0.000 0.913 169 D HN 0.378 nan 8.370 nan 0.000 0.523 170 R N -1.074 119.419 120.500 -0.011 0.000 2.531 170 R HA 0.253 4.594 4.340 0.001 0.000 0.316 170 R C -0.245 176.018 176.300 -0.062 0.000 0.955 170 R CA -0.103 55.977 56.100 -0.033 0.000 1.120 170 R CB 0.932 31.210 30.300 -0.037 0.000 1.361 170 R HN 0.086 nan 8.270 nan 0.000 0.534 171 C N 2.035 121.311 119.300 -0.041 0.000 3.362 171 C HA 0.304 4.765 4.460 0.001 0.000 0.276 171 C C 1.018 176.012 174.990 0.007 0.000 1.102 171 C CA -0.733 58.259 59.018 -0.044 0.000 1.361 171 C CB 0.234 27.916 27.740 -0.097 0.000 1.822 171 C HN 0.235 nan 8.230 nan 0.000 0.538 172 K N 0.983 121.393 120.400 0.016 0.000 2.103 172 K HA -0.102 4.219 4.320 0.001 0.000 0.207 172 K C 1.971 178.600 176.600 0.048 0.000 1.048 172 K CA 2.088 58.394 56.287 0.031 0.000 0.930 172 K CB -0.555 31.961 32.500 0.026 0.000 0.716 172 K HN 0.890 nan 8.250 nan 0.000 0.444 173 T N -1.081 113.514 114.554 0.067 0.000 3.072 173 T HA 0.013 4.364 4.350 0.001 0.000 0.266 173 T C 1.715 176.460 174.700 0.075 0.000 1.127 173 T CA 0.575 62.731 62.100 0.093 0.000 1.107 173 T CB -0.067 68.883 68.868 0.136 0.000 0.910 173 T HN 0.077 nan 8.240 nan 0.000 0.513 174 L N 0.013 121.257 121.223 0.035 0.000 2.693 174 L HA 0.447 4.788 4.340 0.001 0.000 0.235 174 L C 0.372 177.252 176.870 0.016 0.000 1.127 174 L CA -0.588 54.241 54.840 -0.019 0.000 0.914 174 L CB 0.269 42.278 42.059 -0.083 0.000 1.193 174 L HN 0.243 nan 8.230 nan 0.000 0.502 175 L N 1.460 122.707 121.223 0.040 0.000 2.540 175 L HA -0.046 4.294 4.340 0.001 0.000 0.276 175 L C 0.974 177.890 176.870 0.077 0.000 1.212 175 L CA 0.971 55.846 54.840 0.059 0.000 0.893 175 L CB -0.295 41.798 42.059 0.057 0.000 1.138 175 L HN 0.317 nan 8.230 nan 0.000 0.491 176 E N 0.886 121.147 120.200 0.102 0.000 3.628 176 E HA -0.259 4.092 4.350 0.001 0.000 0.309 176 E C -0.428 176.284 176.600 0.188 0.000 0.839 176 E CA 0.876 57.373 56.400 0.162 0.000 1.123 176 E CB -1.038 28.753 29.700 0.151 0.000 1.568 176 E HN 0.670 nan 8.360 nan 0.000 0.440 177 K N 0.937 121.369 120.400 0.054 0.000 2.259 177 K HA 0.389 4.710 4.320 0.001 0.000 0.249 177 K C -2.540 173.931 176.600 -0.216 0.000 0.942 177 K CA -2.093 54.132 56.287 -0.103 0.000 0.816 177 K CB 1.732 34.153 32.500 -0.131 0.000 1.155 177 K HN -0.162 nan 8.250 nan 0.000 0.428 178 P HA 0.054 nan 4.420 nan 0.000 0.271 178 P C -1.305 175.920 177.300 -0.126 0.000 1.216 178 P CA -0.121 62.745 63.100 -0.391 0.000 0.771 178 P CB 0.566 31.904 31.700 -0.604 0.000 0.864 179 K N 3.448 123.833 120.400 -0.026 0.000 2.507 179 K HA 0.440 4.761 4.320 0.001 0.000 0.253 179 K C -0.376 176.216 176.600 -0.013 0.000 0.969 179 K CA -0.502 55.810 56.287 0.043 0.000 0.908 179 K CB 1.097 33.711 32.500 0.191 0.000 1.127 179 K HN 0.413 nan 8.250 nan 0.000 0.437 180 L N 3.528 124.609 121.223 -0.237 0.000 2.289 180 L HA 0.554 4.895 4.340 0.001 0.000 0.285 180 L C -0.681 175.789 176.870 -0.667 0.000 1.049 180 L CA -0.781 53.872 54.840 -0.312 0.000 0.804 180 L CB 0.385 42.362 42.059 -0.137 0.000 1.195 180 L HN 0.393 nan 8.230 nan 0.000 0.428 181 F N 2.500 122.234 119.950 -0.359 0.000 2.536 181 F HA 0.498 5.026 4.527 0.001 0.000 0.322 181 F C -0.512 175.056 175.800 -0.388 0.000 1.144 181 F CA -0.400 57.451 58.000 -0.248 0.000 0.924 181 F CB 1.519 40.426 39.000 -0.155 0.000 1.181 181 F HN 0.139 nan 8.300 nan 0.000 0.438 182 F N 4.543 124.487 119.950 -0.011 0.000 2.426 182 F HA 0.627 5.155 4.527 0.002 0.000 0.348 182 F C -0.535 175.269 175.800 0.007 0.000 1.124 182 F CA -0.972 57.024 58.000 -0.007 0.000 1.008 182 F CB 1.214 40.175 39.000 -0.066 0.000 1.139 182 F HN 0.106 nan 8.300 nan 0.000 0.452 183 I N 2.956 123.620 120.570 0.156 0.000 2.410 183 I HA 0.296 4.467 4.170 0.001 0.000 0.286 183 I C -0.546 175.627 176.117 0.095 0.000 1.009 183 I CA -0.731 60.638 61.300 0.115 0.000 1.111 183 I CB 1.669 39.721 38.000 0.088 0.000 1.262 183 I HN 0.393 nan 8.210 nan 0.000 0.443 184 Q N 6.084 125.933 119.800 0.082 0.000 2.430 184 Q HA 0.859 5.200 4.340 0.001 0.000 0.245 184 Q C -1.223 174.811 176.000 0.056 0.000 1.021 184 Q CA -0.351 55.489 55.803 0.061 0.000 0.867 184 Q CB 1.177 29.942 28.738 0.045 0.000 1.210 184 Q HN 0.799 nan 8.270 nan 0.000 0.487 185 A N 2.347 125.202 122.820 0.057 0.000 2.590 185 A HA 0.506 4.826 4.320 0.001 0.000 0.294 185 A C -0.869 176.755 177.584 0.066 0.000 1.046 185 A CA -0.768 51.309 52.037 0.067 0.000 0.684 185 A CB 0.405 19.464 19.000 0.099 0.000 1.279 185 A HN 0.681 nan 8.150 nan 0.000 0.415 186 C N 0.499 119.845 119.300 0.075 0.000 2.689 186 C HA 0.463 4.924 4.460 0.001 0.000 0.409 186 C C 1.561 176.590 174.990 0.065 0.000 1.293 186 C CA -0.049 59.008 59.018 0.064 0.000 2.136 186 C CB -0.092 27.687 27.740 0.065 0.000 2.719 186 C HN 0.821 nan 8.230 nan 0.000 0.644 187 R N 1.024 121.551 120.500 0.046 0.000 2.600 187 R HA 0.421 4.762 4.340 0.001 0.000 0.392 187 R C 0.473 176.790 176.300 0.029 0.000 1.032 187 R CA 0.298 56.420 56.100 0.037 0.000 1.139 187 R CB 0.594 30.910 30.300 0.028 0.000 1.400 187 R HN 1.002 nan 8.270 nan 0.000 0.566 188 G N -0.041 108.778 108.800 0.031 0.000 2.351 188 G HA2 -0.080 3.881 3.960 0.001 0.000 0.279 188 G HA3 -0.080 3.881 3.960 0.001 0.000 0.279 188 G C -0.105 174.806 174.900 0.019 0.000 1.297 188 G CA -0.107 45.007 45.100 0.022 0.000 0.886 188 G HN -0.030 nan 8.290 nan 0.000 0.493 189 T N -1.807 112.754 114.554 0.012 0.000 3.200 189 T HA 0.448 4.799 4.350 0.001 0.000 0.284 189 T C 0.280 174.984 174.700 0.006 0.000 1.009 189 T CA 0.185 62.289 62.100 0.007 0.000 0.907 189 T CB 0.402 69.271 68.868 0.002 0.000 1.120 189 T HN 0.469 nan 8.240 nan 0.000 0.534 190 E N 1.228 121.432 120.200 0.008 0.000 2.366 190 E HA 0.497 4.848 4.350 0.001 0.000 0.266 190 E C -0.756 175.849 176.600 0.007 0.000 1.051 190 E CA -0.350 56.053 56.400 0.006 0.000 0.884 190 E CB 1.020 30.724 29.700 0.006 0.000 1.006 190 E HN 0.382 nan 8.360 nan 0.000 0.417 191 L N 1.871 123.098 121.223 0.006 0.000 2.346 191 L HA 0.302 4.643 4.340 0.001 0.000 0.274 191 L C -0.203 176.671 176.870 0.006 0.000 1.007 191 L CA -0.718 54.126 54.840 0.006 0.000 0.818 191 L CB 1.621 43.682 42.059 0.005 0.000 1.284 191 L HN 0.421 nan 8.230 nan 0.000 0.424 192 D N 1.867 122.272 120.400 0.008 0.000 2.412 192 D HA 0.092 4.733 4.640 0.001 0.000 0.224 192 D C -0.043 176.261 176.300 0.007 0.000 1.093 192 D CA -0.221 53.784 54.000 0.007 0.000 0.850 192 D CB 1.346 42.151 40.800 0.009 0.000 1.046 192 D HN 0.489 nan 8.370 nan 0.000 0.507 193 D N 2.680 123.084 120.400 0.005 0.000 2.347 193 D HA 0.094 4.735 4.640 0.001 0.000 0.215 193 D C 1.305 177.608 176.300 0.005 0.000 0.976 193 D CA 0.499 54.502 54.000 0.005 0.000 0.884 193 D CB 0.173 40.976 40.800 0.004 0.000 0.915 193 D HN 0.729 nan 8.370 nan 0.000 0.526 194 G N 0.825 109.629 108.800 0.006 0.000 2.860 194 G HA2 -0.162 3.799 3.960 0.001 0.000 0.553 194 G HA3 -0.162 3.799 3.960 0.001 0.000 0.553 194 G C -0.793 174.109 174.900 0.005 0.000 1.439 194 G CA -0.197 44.907 45.100 0.006 0.000 0.879 194 G HN 0.275 nan 8.290 nan 0.000 0.545 195 I N -0.182 120.390 120.570 0.005 0.000 3.006 195 I HA 0.704 4.875 4.170 0.001 0.000 0.306 195 I C -0.116 176.003 176.117 0.004 0.000 1.250 195 I CA 0.967 62.269 61.300 0.004 0.000 0.996 195 I CB 1.980 39.982 38.000 0.004 0.000 1.261 195 I HN 2.324 nan 8.210 nan 0.000 0.442 196 Q N 0.000 119.802 119.800 0.004 0.000 2.315 196 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 196 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 196 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 196 Q HN 0.000 nan 8.270 nan 0.000 0.481