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 1do5_1_C DATA FIRST_RESID 87 DATA SEQUENCE GAAVAILGGP GTVQGVVRFL QLTPERCLIE GTIDGLEPGL HGLHVHQYGD DATA SEQUENCE LTNNcNSCGN HFNPDGASHG GPQDSDRHRG DLGNVRADAD GRAIFRMEDE DATA SEQUENCE QLKVWDVIGR SLIIDEGEDD LGRGGHPLSK ITGNSGERLA cGIIARSA 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 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 87 G C 0.000 174.957 174.900 0.096 0.000 0.946 87 G CA 0.000 45.170 45.100 0.117 0.000 0.502 88 A N -0.240 122.628 122.820 0.079 0.000 2.344 88 A HA 1.166 5.452 4.320 -0.057 0.000 0.307 88 A C 0.159 177.793 177.584 0.083 0.000 1.151 88 A CA 0.008 52.096 52.037 0.084 0.000 0.842 88 A CB 1.782 20.822 19.000 0.065 0.000 1.350 88 A HN 2.669 nan 8.150 nan 0.000 0.459 89 A N -1.030 121.864 122.820 0.123 0.000 2.583 89 A HA 0.624 4.910 4.320 -0.057 0.000 0.292 89 A C -1.361 176.352 177.584 0.214 0.000 1.045 89 A CA -0.134 51.973 52.037 0.116 0.000 0.672 89 A CB 0.474 19.483 19.000 0.016 0.000 1.283 89 A HN 1.774 nan 8.150 nan 0.000 0.419 90 V N -0.928 119.082 119.914 0.159 0.000 3.130 90 V HA 0.978 5.064 4.120 -0.057 0.000 0.310 90 V C 0.055 176.247 176.094 0.163 0.000 1.158 90 V CA -0.275 62.129 62.300 0.173 0.000 1.029 90 V CB 1.893 33.767 31.823 0.083 0.000 1.057 90 V HN 2.231 nan 8.190 nan 0.000 0.436 91 A N 2.391 125.312 122.820 0.168 0.000 2.429 91 A HA 0.830 5.116 4.320 -0.057 0.000 0.289 91 A C -1.182 176.454 177.584 0.086 0.000 1.043 91 A CA -0.340 51.779 52.037 0.138 0.000 0.722 91 A CB 1.005 20.145 19.000 0.234 0.000 1.243 91 A HN 0.744 nan 8.150 nan 0.000 0.415 92 I N 4.210 124.813 120.570 0.054 0.000 2.306 92 I HA 0.208 4.344 4.170 -0.057 0.000 0.288 92 I C -0.302 175.835 176.117 0.032 0.000 1.036 92 I CA -0.538 60.782 61.300 0.034 0.000 1.221 92 I CB 0.823 38.836 38.000 0.021 0.000 1.385 92 I HN 0.457 nan 8.210 nan 0.000 0.472 93 L N 5.044 126.287 121.223 0.034 0.000 2.453 93 L HA 0.666 4.972 4.340 -0.057 0.000 0.261 93 L C 0.606 177.486 176.870 0.016 0.000 1.179 93 L CA 0.172 55.030 54.840 0.030 0.000 0.813 93 L CB 1.114 43.198 42.059 0.041 0.000 1.110 93 L HN 0.813 nan 8.230 nan 0.000 0.466 94 G N 0.706 109.511 108.800 0.009 0.000 2.146 94 G HA2 0.443 4.369 3.960 -0.057 0.000 0.261 94 G HA3 0.443 4.369 3.960 -0.057 0.000 0.261 94 G C -0.672 174.228 174.900 -0.001 0.000 1.745 94 G CA -0.148 44.954 45.100 0.003 0.000 0.905 94 G HN 0.982 nan 8.290 nan 0.000 0.746 95 G N 1.062 109.858 108.800 -0.006 0.000 3.259 95 G HA2 0.894 4.820 3.960 -0.057 0.000 0.178 95 G HA3 0.894 4.820 3.960 -0.057 0.000 0.178 95 G C -2.534 172.362 174.900 -0.006 0.000 1.129 95 G CA -0.674 44.421 45.100 -0.007 0.000 0.816 95 G HN 0.730 nan 8.290 nan 0.000 0.634 96 P HA 0.346 nan 4.420 nan 0.000 0.276 96 P C 0.805 178.101 177.300 -0.006 0.000 1.264 96 P CA 1.315 64.412 63.100 -0.005 0.000 0.769 96 P CB 0.815 32.512 31.700 -0.004 0.000 0.840 97 G N 3.821 112.619 108.800 -0.004 0.000 2.559 97 G HA2 -0.271 3.655 3.960 -0.057 0.000 0.282 97 G HA3 -0.271 3.655 3.960 -0.057 0.000 0.282 97 G C 0.406 175.304 174.900 -0.004 0.000 1.177 97 G CA 0.510 45.608 45.100 -0.003 0.000 0.960 97 G HN 0.812 nan 8.290 nan 0.000 0.540 98 T N -2.704 111.847 114.554 -0.005 0.000 2.973 98 T HA 0.634 4.950 4.350 -0.057 0.000 0.308 98 T C 0.755 175.449 174.700 -0.009 0.000 1.177 98 T CA 1.126 63.224 62.100 -0.004 0.000 0.938 98 T CB 0.960 69.828 68.868 -0.001 0.000 1.791 98 T HN 2.334 nan 8.240 nan 0.000 0.581 99 V N 1.369 121.278 119.914 -0.008 0.000 3.559 99 V HA -0.026 4.060 4.120 -0.057 0.000 0.476 99 V C -0.400 175.692 176.094 -0.004 0.000 0.682 99 V CA 0.790 63.083 62.300 -0.013 0.000 1.988 99 V CB -2.402 29.398 31.823 -0.038 0.000 2.423 99 V HN 1.378 nan 8.190 nan 0.000 0.500 100 Q N 2.830 122.634 119.800 0.006 0.000 2.647 100 Q HA 0.840 5.146 4.340 -0.057 0.000 0.283 100 Q C -0.280 175.727 176.000 0.012 0.000 0.943 100 Q CA -0.549 55.259 55.803 0.008 0.000 0.813 100 Q CB 2.679 31.420 28.738 0.004 0.000 1.477 100 Q HN 1.856 nan 8.270 nan 0.000 0.393 101 G N -0.089 108.718 108.800 0.011 0.000 2.325 101 G HA2 0.469 4.395 3.960 -0.057 0.000 0.295 101 G HA3 0.469 4.395 3.960 -0.057 0.000 0.295 101 G C -1.818 173.081 174.900 -0.001 0.000 1.274 101 G CA -0.102 44.998 45.100 0.001 0.000 0.857 101 G HN 0.649 nan 8.290 nan 0.000 0.499 102 V N -0.766 119.132 119.914 -0.027 0.000 2.914 102 V HA 0.831 4.917 4.120 -0.057 0.000 0.314 102 V C -0.561 175.488 176.094 -0.075 0.000 1.084 102 V CA -0.704 61.579 62.300 -0.028 0.000 0.963 102 V CB 1.958 33.760 31.823 -0.035 0.000 1.025 102 V HN 0.876 nan 8.190 nan 0.000 0.432 103 V N 3.821 123.709 119.914 -0.044 0.000 2.655 103 V HA 0.527 4.613 4.120 -0.057 0.000 0.301 103 V C -0.418 175.608 176.094 -0.114 0.000 1.082 103 V CA -0.767 61.448 62.300 -0.141 0.000 0.899 103 V CB 2.059 33.858 31.823 -0.041 0.000 1.014 103 V HN 0.881 nan 8.190 nan 0.000 0.429 104 R N 3.491 123.860 120.500 -0.218 0.000 2.720 104 R HA 0.793 5.099 4.340 -0.057 0.000 0.272 104 R C -1.564 174.581 176.300 -0.259 0.000 0.991 104 R CA -0.550 55.501 56.100 -0.081 0.000 1.010 104 R CB 1.828 32.099 30.300 -0.050 0.000 1.141 104 R HN 0.484 nan 8.270 nan 0.000 0.494 105 F N 1.053 120.996 119.950 -0.011 0.000 2.551 105 F HA 0.501 5.005 4.527 -0.037 0.000 0.316 105 F C -0.576 175.218 175.800 -0.011 0.000 1.089 105 F CA -1.085 56.909 58.000 -0.011 0.000 0.915 105 F CB 1.718 40.703 39.000 -0.025 0.000 1.186 105 F HN 0.163 nan 8.300 nan 0.000 0.456 106 L N 2.598 123.911 121.223 0.149 0.000 2.482 106 L HA 0.471 4.777 4.340 -0.057 0.000 0.269 106 L C -0.972 175.945 176.870 0.080 0.000 0.967 106 L CA -0.564 54.332 54.840 0.094 0.000 0.851 106 L CB 1.753 43.843 42.059 0.050 0.000 1.242 106 L HN 0.577 nan 8.230 nan 0.000 0.404 107 Q N 3.752 123.601 119.800 0.082 0.000 2.553 107 Q HA 0.351 4.657 4.340 -0.057 0.000 0.221 107 Q C 0.578 176.630 176.000 0.088 0.000 1.219 107 Q CA 0.207 56.056 55.803 0.076 0.000 0.955 107 Q CB 0.434 29.237 28.738 0.108 0.000 1.399 107 Q HN 0.809 nan 8.270 nan 0.000 0.551 108 L N 0.763 122.025 121.223 0.065 0.000 1.989 108 L HA -0.075 4.231 4.340 -0.057 0.000 0.211 108 L C 1.206 178.117 176.870 0.069 0.000 1.071 108 L CA 1.415 56.290 54.840 0.058 0.000 0.749 108 L CB -0.699 41.385 42.059 0.041 0.000 0.890 108 L HN 0.597 nan 8.230 nan 0.000 0.431 109 T N -5.821 108.780 114.554 0.080 0.000 2.864 109 T HA 0.340 4.656 4.350 -0.057 0.000 0.299 109 T C -2.272 172.507 174.700 0.132 0.000 1.166 109 T CA -1.668 60.486 62.100 0.091 0.000 1.007 109 T CB 1.923 70.831 68.868 0.067 0.000 1.219 109 T HN -0.231 nan 8.240 nan 0.000 0.506 110 P HA -0.099 nan 4.420 nan 0.000 0.220 110 P C 0.629 178.050 177.300 0.202 0.000 1.144 110 P CA 1.313 64.561 63.100 0.245 0.000 0.800 110 P CB 0.191 32.000 31.700 0.181 0.000 0.772 111 E N -0.496 119.776 120.200 0.120 0.000 2.340 111 E HA 0.010 4.326 4.350 -0.057 0.000 0.194 111 E C 1.024 177.656 176.600 0.054 0.000 0.996 111 E CA 0.433 56.884 56.400 0.085 0.000 0.869 111 E CB -0.054 29.684 29.700 0.063 0.000 0.835 111 E HN 0.473 nan 8.360 nan 0.000 0.493 112 R N -0.643 119.886 120.500 0.049 0.000 2.621 112 R HA 0.659 4.965 4.340 -0.057 0.000 0.284 112 R C -1.218 175.096 176.300 0.024 0.000 0.998 112 R CA -0.806 55.311 56.100 0.029 0.000 0.895 112 R CB 1.138 31.454 30.300 0.028 0.000 1.195 112 R HN 0.023 nan 8.270 nan 0.000 0.450 113 C N 4.271 123.578 119.300 0.013 0.000 2.408 113 C HA 0.588 5.014 4.460 -0.057 0.000 0.321 113 C C -0.383 174.628 174.990 0.035 0.000 1.245 113 C CA -0.838 58.195 59.018 0.024 0.000 1.523 113 C CB 0.991 28.736 27.740 0.008 0.000 2.178 113 C HN 0.872 nan 8.230 nan 0.000 0.488 114 L N 6.986 128.230 121.223 0.035 0.000 2.305 114 L HA 0.674 4.979 4.340 -0.057 0.000 0.281 114 L C -0.561 176.289 176.870 -0.033 0.000 1.085 114 L CA 0.183 55.027 54.840 0.006 0.000 0.813 114 L CB 0.651 42.708 42.059 -0.003 0.000 1.157 114 L HN 0.672 nan 8.230 nan 0.000 0.436 115 I N 5.237 125.762 120.570 -0.075 0.000 2.410 115 I HA 0.410 4.546 4.170 -0.057 0.000 0.286 115 I C -0.735 175.306 176.117 -0.128 0.000 1.009 115 I CA -0.385 60.779 61.300 -0.225 0.000 1.111 115 I CB 1.375 39.291 38.000 -0.141 0.000 1.262 115 I HN 0.650 nan 8.210 nan 0.000 0.443 116 E N 4.518 124.541 120.200 -0.296 0.000 2.340 116 E HA 0.840 5.156 4.350 -0.057 0.000 0.273 116 E C -0.542 175.685 176.600 -0.622 0.000 0.891 116 E CA -1.011 55.155 56.400 -0.390 0.000 0.757 116 E CB 3.140 32.689 29.700 -0.252 0.000 1.231 116 E HN 0.732 nan 8.360 nan 0.000 0.439 117 G N 0.570 108.768 108.800 -1.003 0.000 2.328 117 G HA2 0.443 4.369 3.960 -0.057 0.000 0.295 117 G HA3 0.443 4.369 3.960 -0.057 0.000 0.295 117 G C -1.342 173.075 174.900 -0.806 0.000 1.413 117 G CA -0.561 44.052 45.100 -0.811 0.000 0.817 117 G HN 0.320 nan 8.290 nan 0.000 0.546 118 T N 0.239 114.562 114.554 -0.385 0.000 2.893 118 T HA 0.693 5.009 4.350 -0.057 0.000 0.293 118 T C -0.675 173.987 174.700 -0.064 0.000 1.027 118 T CA -0.258 61.726 62.100 -0.194 0.000 0.988 118 T CB 1.280 70.069 68.868 -0.132 0.000 1.043 118 T HN 0.520 nan 8.240 nan 0.000 0.461 119 I N 2.673 123.257 120.570 0.022 0.000 2.534 119 I HA 0.408 4.544 4.170 -0.057 0.000 0.288 119 I C -0.744 175.403 176.117 0.051 0.000 1.077 119 I CA -0.888 60.445 61.300 0.055 0.000 1.051 119 I CB 2.141 40.210 38.000 0.115 0.000 1.234 119 I HN 0.471 nan 8.210 nan 0.000 0.425 120 D N 3.339 123.757 120.400 0.030 0.000 2.442 120 D HA 0.487 5.093 4.640 -0.057 0.000 0.254 120 D C 0.955 177.271 176.300 0.027 0.000 1.069 120 D CA 0.228 54.245 54.000 0.028 0.000 1.017 120 D CB 1.765 42.573 40.800 0.014 0.000 1.172 120 D HN 0.830 nan 8.370 nan 0.000 0.561 121 G N -0.300 108.516 108.800 0.026 0.000 2.148 121 G HA2 -0.245 3.681 3.960 -0.057 0.000 0.254 121 G HA3 -0.245 3.681 3.960 -0.057 0.000 0.254 121 G C 0.061 174.975 174.900 0.023 0.000 0.981 121 G CA 0.200 45.311 45.100 0.019 0.000 0.670 121 G HN 0.313 nan 8.290 nan 0.000 0.528 122 L N 0.396 121.652 121.223 0.055 0.000 2.379 122 L HA 0.486 4.792 4.340 -0.057 0.000 0.269 122 L C 0.711 177.684 176.870 0.171 0.000 1.084 122 L CA -1.094 53.804 54.840 0.097 0.000 0.802 122 L CB 0.843 43.024 42.059 0.204 0.000 1.175 122 L HN 0.016 nan 8.230 nan 0.000 0.448 123 E N 2.172 122.515 120.200 0.238 0.000 2.392 123 E HA 0.152 4.468 4.350 -0.057 0.000 0.264 123 E C -2.238 174.461 176.600 0.165 0.000 1.024 123 E CA -1.551 54.959 56.400 0.183 0.000 0.903 123 E CB 0.586 30.398 29.700 0.186 0.000 0.963 123 E HN 0.233 nan 8.360 nan 0.000 0.432 124 P HA 0.117 nan 4.420 nan 0.000 0.265 124 P C -0.080 177.177 177.300 -0.072 0.000 1.193 124 P CA 0.602 63.704 63.100 0.003 0.000 0.765 124 P CB 0.623 32.325 31.700 0.004 0.000 0.823 125 G N 1.650 110.349 108.800 -0.168 0.000 2.346 125 G HA2 0.018 3.944 3.960 -0.057 0.000 0.294 125 G HA3 0.018 3.944 3.960 -0.057 0.000 0.294 125 G C -1.664 172.980 174.900 -0.427 0.000 1.294 125 G CA -0.999 43.956 45.100 -0.242 0.000 0.962 125 G HN 0.428 nan 8.290 nan 0.000 0.508 126 L N 0.802 121.824 121.223 -0.334 0.000 2.331 126 L HA 0.526 4.832 4.340 -0.057 0.000 0.278 126 L C 0.092 176.763 176.870 -0.333 0.000 1.106 126 L CA -0.359 54.314 54.840 -0.278 0.000 0.824 126 L CB 0.858 42.846 42.059 -0.118 0.000 1.142 126 L HN 0.602 nan 8.230 nan 0.000 0.443 127 H N 1.357 120.416 119.070 -0.020 0.000 2.744 127 H HA 0.309 4.830 4.556 -0.059 0.000 0.339 127 H C 0.320 175.620 175.328 -0.047 0.000 1.004 127 H CA -0.796 55.244 56.048 -0.013 0.000 1.257 127 H CB 1.737 31.494 29.762 -0.008 0.000 1.552 127 H HN 0.761 nan 8.280 nan 0.000 0.522 128 G N 1.929 110.808 108.800 0.132 0.000 2.491 128 G HA2 0.295 4.221 3.960 -0.057 0.000 0.238 128 G HA3 0.295 4.221 3.960 -0.057 0.000 0.238 128 G C -0.885 173.906 174.900 -0.182 0.000 1.277 128 G CA -0.093 45.021 45.100 0.024 0.000 0.851 128 G HN 0.380 nan 8.290 nan 0.000 0.573 129 L N 2.014 122.868 121.223 -0.616 0.000 2.436 129 L HA 0.621 4.927 4.340 -0.057 0.000 0.268 129 L C -0.778 175.565 176.870 -0.878 0.000 0.974 129 L CA -0.749 53.780 54.840 -0.518 0.000 0.826 129 L CB 1.722 43.548 42.059 -0.388 0.000 1.291 129 L HN 0.707 nan 8.230 nan 0.000 0.406 130 H N 3.245 122.315 119.070 -0.000 0.000 3.016 130 H HA 0.542 5.066 4.556 -0.053 0.000 0.362 130 H C -1.383 174.022 175.328 0.129 0.000 1.233 130 H CA -0.785 55.264 56.048 0.000 0.000 1.124 130 H CB 2.206 31.828 29.762 -0.234 0.000 1.850 130 H HN 0.335 nan 8.280 nan 0.000 0.549 131 V N 2.686 122.768 119.914 0.280 0.000 2.347 131 V HA 0.175 4.261 4.120 -0.057 0.000 0.280 131 V C 0.245 176.552 176.094 0.355 0.000 1.021 131 V CA -0.390 62.044 62.300 0.223 0.000 0.847 131 V CB 0.701 32.576 31.823 0.087 0.000 0.990 131 V HN 0.650 nan 8.190 nan 0.000 0.444 132 H N 3.354 122.486 119.070 0.103 0.000 2.495 132 H HA 0.189 4.711 4.556 -0.057 0.000 0.350 132 H C 0.791 176.136 175.328 0.029 0.000 1.202 132 H CA -0.532 55.593 56.048 0.128 0.000 1.322 132 H CB 1.694 31.542 29.762 0.144 0.000 1.544 132 H HN 0.724 nan 8.280 nan 0.000 0.565 133 Q N 1.045 120.890 119.800 0.075 0.000 2.096 133 Q HA -0.138 4.168 4.340 -0.057 0.000 0.204 133 Q C -0.164 175.617 176.000 -0.365 0.000 0.982 133 Q CA 1.466 57.148 55.803 -0.202 0.000 0.850 133 Q CB -0.145 28.297 28.738 -0.493 0.000 0.901 133 Q HN 0.497 nan 8.270 nan 0.000 0.422 134 Y N -0.879 119.481 120.300 0.101 0.000 2.496 134 Y HA 0.568 5.084 4.550 -0.057 0.000 0.331 134 Y C 1.142 177.060 175.900 0.031 0.000 1.140 134 Y CA -0.769 57.362 58.100 0.051 0.000 1.166 134 Y CB 1.761 40.252 38.460 0.052 0.000 1.249 134 Y HN 0.025 nan 8.280 nan 0.000 0.479 135 G N -0.181 108.726 108.800 0.177 0.000 3.453 135 G HA2 -0.024 3.902 3.960 -0.057 0.000 0.263 135 G HA3 -0.024 3.902 3.960 -0.057 0.000 0.263 135 G C -0.664 174.280 174.900 0.073 0.000 1.060 135 G CA -0.195 44.955 45.100 0.083 0.000 0.793 135 G HN 0.584 nan 8.290 nan 0.000 0.532 136 D N 1.041 121.501 120.400 0.099 0.000 2.359 136 D HA 0.135 4.741 4.640 -0.057 0.000 0.250 136 D C 1.110 177.428 176.300 0.030 0.000 1.264 136 D CA -0.234 53.791 54.000 0.041 0.000 0.911 136 D CB 0.385 41.182 40.800 -0.004 0.000 1.056 136 D HN 0.081 nan 8.370 nan 0.000 0.499 137 L N 3.457 124.692 121.223 0.019 0.000 2.728 137 L HA 0.092 4.398 4.340 -0.057 0.000 0.235 137 L C 2.156 179.029 176.870 0.005 0.000 1.197 137 L CA -0.198 54.650 54.840 0.013 0.000 0.992 137 L CB -0.204 41.861 42.059 0.011 0.000 1.263 137 L HN 0.434 nan 8.230 nan 0.000 0.484 138 T N -0.212 114.341 114.554 -0.002 0.000 2.869 138 T HA -0.246 4.070 4.350 -0.057 0.000 0.270 138 T C 1.216 175.913 174.700 -0.006 0.000 1.082 138 T CA 1.741 63.837 62.100 -0.007 0.000 1.123 138 T CB -0.215 68.643 68.868 -0.016 0.000 0.856 138 T HN 0.536 nan 8.240 nan 0.000 0.499 139 N N -0.486 118.212 118.700 -0.003 0.000 2.433 139 N HA 0.159 4.865 4.740 -0.057 0.000 0.270 139 N C -0.226 175.287 175.510 0.006 0.000 1.354 139 N CA -0.120 52.931 53.050 0.000 0.000 0.889 139 N CB -0.047 38.439 38.487 -0.001 0.000 1.285 139 N HN 0.477 nan 8.380 nan 0.000 0.503 140 N N -1.134 117.570 118.700 0.006 0.000 1.317 140 N HA -0.271 4.435 4.740 -0.057 0.000 0.141 140 N C -0.020 175.496 175.510 0.010 0.000 0.873 140 N CA 1.191 54.245 53.050 0.006 0.000 0.939 140 N CB -1.021 37.469 38.487 0.005 0.000 1.141 140 N HN 0.132 nan 8.380 nan 0.000 0.581 141 c N 0.416 119.020 118.600 0.006 0.000 2.576 141 c HA 0.112 4.648 4.570 -0.057 0.000 0.267 141 c C 1.748 175.858 174.090 0.033 0.000 1.364 141 c CA 0.225 56.555 56.329 0.001 0.000 1.723 141 c CB -1.968 40.528 42.510 -0.023 0.000 1.778 141 c HN 0.427 nan 8.230 nan 0.000 0.572 142 N N 1.246 119.969 118.700 0.039 0.000 2.446 142 N HA -0.074 4.631 4.740 -0.057 0.000 0.179 142 N C 1.541 177.090 175.510 0.064 0.000 1.054 142 N CA 1.026 54.109 53.050 0.055 0.000 0.905 142 N CB 0.036 38.544 38.487 0.035 0.000 0.973 142 N HN 0.567 nan 8.380 nan 0.000 0.448 143 S N -0.776 114.954 115.700 0.050 0.000 2.575 143 S HA 0.093 4.529 4.470 -0.057 0.000 0.215 143 S C 1.390 176.049 174.600 0.097 0.000 0.966 143 S CA -0.253 57.968 58.200 0.036 0.000 0.911 143 S CB -0.256 62.944 63.200 -0.001 0.000 0.780 143 S HN 0.308 nan 8.310 nan 0.000 0.514 144 C N 1.995 121.391 119.300 0.160 0.000 2.576 144 C HA 0.523 4.949 4.460 -0.057 0.000 0.267 144 C C 1.890 177.142 174.990 0.437 0.000 1.364 144 C CA 0.025 59.199 59.018 0.259 0.000 1.723 144 C CB -1.947 25.874 27.740 0.136 0.000 1.778 144 C HN 0.901 nan 8.230 nan 0.000 0.572 145 G N 1.735 110.785 108.800 0.418 0.000 2.645 145 G HA2 -0.187 3.739 3.960 -0.057 0.000 0.246 145 G HA3 -0.187 3.739 3.960 -0.057 0.000 0.246 145 G C -0.465 174.591 174.900 0.259 0.000 1.322 145 G CA -0.264 45.082 45.100 0.410 0.000 0.898 145 G HN 0.420 nan 8.290 nan 0.000 0.573 146 N N -0.307 118.423 118.700 0.051 0.000 2.530 146 N HA 0.357 5.063 4.740 -0.057 0.000 0.283 146 N C 0.178 175.491 175.510 -0.327 0.000 1.238 146 N CA -0.482 52.445 53.050 -0.205 0.000 0.971 146 N CB 0.128 38.495 38.487 -0.201 0.000 1.195 146 N HN 0.671 nan 8.380 nan 0.000 0.583 147 H N 0.127 118.838 119.070 -0.599 0.000 3.157 147 H HA -0.078 4.446 4.556 -0.054 0.000 0.299 147 H C -0.005 175.218 175.328 -0.175 0.000 0.961 147 H CA -0.239 55.591 56.048 -0.362 0.000 1.428 147 H CB 0.052 29.747 29.762 -0.112 0.000 1.459 147 H HN 0.309 nan 8.280 nan 0.000 0.566 148 F N 4.541 124.471 119.950 -0.033 0.000 2.539 148 F HA -0.106 4.387 4.527 -0.056 0.000 0.393 148 F C 0.366 176.117 175.800 -0.082 0.000 1.032 148 F CA 0.279 58.237 58.000 -0.070 0.000 1.120 148 F CB -0.185 38.796 39.000 -0.031 0.000 1.014 148 F HN 0.552 nan 8.300 nan 0.000 0.546 149 N N 8.156 126.488 118.700 -0.613 0.000 2.726 149 N HA 0.234 4.940 4.740 -0.057 0.000 0.253 149 N C -2.055 173.119 175.510 -0.560 0.000 1.530 149 N CA -1.221 51.476 53.050 -0.590 0.000 0.772 149 N CB 0.901 39.025 38.487 -0.604 0.000 1.220 149 N HN 0.339 nan 8.380 nan 0.000 0.508 150 P HA 0.003 nan 4.420 nan 0.000 0.225 150 P C -0.080 177.084 177.300 -0.226 0.000 1.156 150 P CA 0.856 63.696 63.100 -0.432 0.000 0.787 150 P CB 0.398 31.838 31.700 -0.433 0.000 0.802 151 D N 0.152 120.429 120.400 -0.206 0.000 2.319 151 D HA 0.103 4.709 4.640 -0.057 0.000 0.230 151 D C 1.405 177.664 176.300 -0.068 0.000 1.094 151 D CA 0.454 54.396 54.000 -0.097 0.000 0.856 151 D CB -0.673 40.089 40.800 -0.062 0.000 0.915 151 D HN 0.156 nan 8.370 nan 0.000 0.517 152 G N 1.091 109.832 108.800 -0.097 0.000 2.402 152 G HA2 -0.252 3.674 3.960 -0.057 0.000 0.300 152 G HA3 -0.252 3.674 3.960 -0.057 0.000 0.300 152 G C 0.653 175.547 174.900 -0.010 0.000 0.987 152 G CA 0.659 45.721 45.100 -0.064 0.000 0.881 152 G HN 0.576 nan 8.290 nan 0.000 0.512 153 A N -0.629 122.211 122.820 0.034 0.000 2.301 153 A HA 0.912 5.198 4.320 -0.057 0.000 0.287 153 A C 0.973 178.662 177.584 0.175 0.000 1.274 153 A CA 0.643 52.726 52.037 0.077 0.000 0.865 153 A CB 0.583 19.619 19.000 0.060 0.000 1.324 153 A HN 1.753 nan 8.150 nan 0.000 0.508 154 S N -1.565 114.201 115.700 0.111 0.000 2.722 154 S HA 0.475 4.911 4.470 -0.057 0.000 0.292 154 S C -0.146 174.367 174.600 -0.144 0.000 1.135 154 S CA -0.427 57.847 58.200 0.123 0.000 1.003 154 S CB 0.418 63.652 63.200 0.057 0.000 1.067 154 S HN 0.835 nan 8.310 nan 0.000 0.546 155 H N -0.341 118.509 119.070 -0.366 0.000 2.897 155 H HA 0.498 5.020 4.556 -0.057 0.000 0.347 155 H C 0.478 175.632 175.328 -0.290 0.000 1.068 155 H CA 1.762 57.435 56.048 -0.626 0.000 1.426 155 H CB -0.081 29.532 29.762 -0.247 0.000 1.410 155 H HN 0.983 nan 8.280 nan 0.000 0.597 156 G N 1.756 110.075 108.800 -0.802 0.000 2.663 156 G HA2 0.491 4.417 3.960 -0.057 0.000 0.299 156 G HA3 0.491 4.417 3.960 -0.057 0.000 0.299 156 G C -0.480 174.157 174.900 -0.437 0.000 1.372 156 G CA -0.487 44.342 45.100 -0.451 0.000 0.781 156 G HN 0.875 nan 8.290 nan 0.000 0.491 157 G N -0.829 107.840 108.800 -0.219 0.000 2.504 157 G HA2 0.524 4.450 3.960 -0.057 0.000 0.288 157 G HA3 0.524 4.450 3.960 -0.057 0.000 0.288 157 G C -1.339 173.487 174.900 -0.124 0.000 1.182 157 G CA -0.964 44.047 45.100 -0.148 0.000 0.894 157 G HN 0.319 nan 8.290 nan 0.000 0.521 158 P HA -0.125 nan 4.420 nan 0.000 0.215 158 P C 1.381 178.648 177.300 -0.054 0.000 1.157 158 P CA 1.100 64.158 63.100 -0.070 0.000 0.874 158 P CB 0.232 31.893 31.700 -0.066 0.000 0.790 159 Q N -0.626 119.144 119.800 -0.051 0.000 2.452 159 Q HA 0.037 4.342 4.340 -0.057 0.000 0.214 159 Q C -0.371 175.605 176.000 -0.040 0.000 0.966 159 Q CA 0.672 56.453 55.803 -0.038 0.000 0.964 159 Q CB -0.971 27.748 28.738 -0.032 0.000 0.992 159 Q HN 0.321 nan 8.270 nan 0.000 0.517 160 D N -1.893 118.474 120.400 -0.055 0.000 2.193 160 D HA 0.114 4.720 4.640 -0.057 0.000 0.249 160 D C 0.763 177.037 176.300 -0.044 0.000 1.034 160 D CA -0.097 53.870 54.000 -0.055 0.000 0.902 160 D CB 1.545 42.297 40.800 -0.081 0.000 1.182 160 D HN 0.029 nan 8.370 nan 0.000 0.436 161 S N 0.705 116.385 115.700 -0.034 0.000 2.371 161 S HA -0.132 4.304 4.470 -0.057 0.000 0.224 161 S C 0.726 175.310 174.600 -0.027 0.000 1.029 161 S CA 0.457 58.643 58.200 -0.023 0.000 0.978 161 S CB -0.003 63.187 63.200 -0.016 0.000 0.833 161 S HN 0.455 nan 8.310 nan 0.000 0.466 162 D N 1.855 122.232 120.400 -0.038 0.000 2.473 162 D HA 0.519 5.125 4.640 -0.057 0.000 0.226 162 D C -0.231 176.020 176.300 -0.081 0.000 1.089 162 D CA -0.546 53.430 54.000 -0.040 0.000 0.883 162 D CB 0.486 41.268 40.800 -0.029 0.000 1.029 162 D HN 0.563 nan 8.370 nan 0.000 0.517 163 R N 0.793 121.244 120.500 -0.082 0.000 2.747 163 R HA 0.469 4.775 4.340 -0.057 0.000 0.272 163 R C -1.092 175.181 176.300 -0.044 0.000 1.032 163 R CA -0.843 55.157 56.100 -0.168 0.000 0.896 163 R CB 0.372 30.562 30.300 -0.183 0.000 1.253 163 R HN 0.192 nan 8.270 nan 0.000 0.461 164 H N 0.631 119.678 119.070 -0.038 0.000 2.582 164 H HA 0.306 4.827 4.556 -0.058 0.000 0.345 164 H C 0.509 175.823 175.328 -0.023 0.000 1.104 164 H CA -0.918 55.111 56.048 -0.030 0.000 1.390 164 H CB 1.339 31.135 29.762 0.057 0.000 1.461 164 H HN 0.331 nan 8.280 nan 0.000 0.551 165 R N 2.544 123.077 120.500 0.054 0.000 2.117 165 R HA -0.129 4.177 4.340 -0.057 0.000 0.243 165 R C 1.903 178.332 176.300 0.216 0.000 1.143 165 R CA 1.374 57.527 56.100 0.089 0.000 0.968 165 R CB -0.634 29.686 30.300 0.034 0.000 0.863 165 R HN 0.811 nan 8.270 nan 0.000 0.444 166 G N 0.988 109.973 108.800 0.309 0.000 3.026 166 G HA2 -0.078 3.848 3.960 -0.057 0.000 0.208 166 G HA3 -0.078 3.848 3.960 -0.057 0.000 0.208 166 G C -0.255 174.773 174.900 0.213 0.000 1.169 166 G CA -0.210 45.074 45.100 0.306 0.000 0.788 166 G HN 0.131 nan 8.290 nan 0.000 0.533 167 D N 0.843 121.346 120.400 0.173 0.000 2.374 167 D HA 0.203 4.809 4.640 -0.057 0.000 0.240 167 D C 0.796 177.096 176.300 -0.001 0.000 1.229 167 D CA 0.009 54.080 54.000 0.118 0.000 0.895 167 D CB 1.327 42.106 40.800 -0.034 0.000 1.046 167 D HN 0.098 nan 8.370 nan 0.000 0.498 168 L N 2.035 123.210 121.223 -0.081 0.000 2.912 168 L HA 0.238 4.544 4.340 -0.057 0.000 0.240 168 L C 1.605 178.349 176.870 -0.211 0.000 1.262 168 L CA -0.496 54.255 54.840 -0.147 0.000 1.058 168 L CB -0.263 41.691 42.059 -0.174 0.000 1.383 168 L HN 0.488 nan 8.230 nan 0.000 0.512 169 G N 1.151 109.855 108.800 -0.160 0.000 2.602 169 G HA2 -0.306 3.620 3.960 -0.057 0.000 0.306 169 G HA3 -0.306 3.620 3.960 -0.057 0.000 0.306 169 G C 0.089 174.881 174.900 -0.179 0.000 1.301 169 G CA -0.057 44.968 45.100 -0.126 0.000 0.974 169 G HN 0.421 nan 8.290 nan 0.000 0.547 170 N N -1.075 117.541 118.700 -0.139 0.000 2.483 170 N HA 0.634 5.340 4.740 -0.057 0.000 0.285 170 N C -0.802 174.591 175.510 -0.195 0.000 1.210 170 N CA -0.249 52.718 53.050 -0.138 0.000 0.931 170 N CB 1.998 40.442 38.487 -0.071 0.000 1.220 170 N HN 0.501 nan 8.380 nan 0.000 0.542 171 V N 1.018 120.837 119.914 -0.160 0.000 2.569 171 V HA 0.303 4.389 4.120 -0.057 0.000 0.301 171 V C -0.094 175.962 176.094 -0.065 0.000 1.044 171 V CA -0.778 61.429 62.300 -0.156 0.000 0.874 171 V CB 2.025 33.717 31.823 -0.219 0.000 1.002 171 V HN 0.572 nan 8.190 nan 0.000 0.424 172 R N 3.997 124.470 120.500 -0.045 0.000 2.216 172 R HA 0.688 4.994 4.340 -0.057 0.000 0.332 172 R C 0.034 176.324 176.300 -0.016 0.000 1.056 172 R CA -0.164 55.900 56.100 -0.061 0.000 0.901 172 R CB 0.976 31.246 30.300 -0.051 0.000 1.039 172 R HN 0.838 nan 8.270 nan 0.000 0.456 173 A N 4.891 127.683 122.820 -0.048 0.000 2.309 173 A HA 0.169 4.455 4.320 -0.057 0.000 0.290 173 A C -0.371 177.211 177.584 -0.004 0.000 1.206 173 A CA -0.792 51.258 52.037 0.022 0.000 0.850 173 A CB 0.233 19.285 19.000 0.087 0.000 1.118 173 A HN 0.931 nan 8.150 nan 0.000 0.523 174 D N 2.431 122.839 120.400 0.013 0.000 2.393 174 D HA 0.266 4.872 4.640 -0.057 0.000 0.246 174 D C 1.262 177.566 176.300 0.007 0.000 1.275 174 D CA 0.125 54.128 54.000 0.004 0.000 0.979 174 D CB 0.441 41.245 40.800 0.007 0.000 1.101 174 D HN 0.419 nan 8.370 nan 0.000 0.505 175 A N 0.116 122.937 122.820 0.003 0.000 2.042 175 A HA -0.217 4.069 4.320 -0.057 0.000 0.222 175 A C 1.384 178.975 177.584 0.011 0.000 1.167 175 A CA 1.742 53.782 52.037 0.005 0.000 0.649 175 A CB -0.573 18.428 19.000 0.002 0.000 0.809 175 A HN 0.615 nan 8.150 nan 0.000 0.457 176 D N -1.188 119.219 120.400 0.013 0.000 2.328 176 D HA 0.256 4.862 4.640 -0.057 0.000 0.221 176 D C 1.217 177.531 176.300 0.023 0.000 1.072 176 D CA 0.869 54.877 54.000 0.015 0.000 0.850 176 D CB -0.104 40.702 40.800 0.010 0.000 0.922 176 D HN 0.609 nan 8.370 nan 0.000 0.516 177 G N 2.188 111.007 108.800 0.033 0.000 2.176 177 G HA2 -0.319 3.607 3.960 -0.057 0.000 0.252 177 G HA3 -0.319 3.607 3.960 -0.057 0.000 0.252 177 G C 0.301 175.235 174.900 0.057 0.000 1.024 177 G CA 0.036 45.168 45.100 0.053 0.000 0.755 177 G HN 0.393 nan 8.290 nan 0.000 0.507 178 R N -0.198 120.330 120.500 0.046 0.000 2.480 178 R HA 0.690 4.996 4.340 -0.057 0.000 0.306 178 R C -0.281 176.053 176.300 0.057 0.000 0.958 178 R CA -0.087 56.040 56.100 0.045 0.000 0.861 178 R CB 1.261 31.575 30.300 0.023 0.000 1.171 178 R HN 0.666 nan 8.270 nan 0.000 0.445 179 A N 6.998 129.871 122.820 0.087 0.000 2.328 179 A HA 0.430 4.716 4.320 -0.057 0.000 0.318 179 A C -0.483 177.185 177.584 0.140 0.000 1.347 179 A CA -0.695 51.417 52.037 0.125 0.000 0.842 179 A CB 0.316 19.420 19.000 0.175 0.000 1.148 179 A HN 0.710 nan 8.150 nan 0.000 0.499 180 I N 3.257 123.872 120.570 0.076 0.000 2.385 180 I HA 0.603 4.739 4.170 -0.057 0.000 0.294 180 I C -0.335 175.820 176.117 0.064 0.000 0.988 180 I CA -0.454 60.831 61.300 -0.024 0.000 1.265 180 I CB 1.174 39.142 38.000 -0.053 0.000 1.388 180 I HN 0.719 nan 8.210 nan 0.000 0.480 181 F N 4.122 124.041 119.950 -0.053 0.000 2.664 181 F HA 0.808 5.320 4.527 -0.025 0.000 0.317 181 F C -0.906 174.849 175.800 -0.075 0.000 1.108 181 F CA -1.239 56.725 58.000 -0.061 0.000 0.957 181 F CB 1.632 40.593 39.000 -0.065 0.000 1.365 181 F HN 0.276 nan 8.300 nan 0.000 0.475 182 R N 2.604 123.219 120.500 0.192 0.000 2.515 182 R HA 0.730 5.036 4.340 -0.057 0.000 0.278 182 R C -1.718 174.648 176.300 0.109 0.000 1.107 182 R CA -0.731 55.412 56.100 0.072 0.000 0.945 182 R CB 1.996 32.294 30.300 -0.003 0.000 1.219 182 R HN 1.051 nan 8.270 nan 0.000 0.434 183 M N 0.484 120.137 119.600 0.089 0.000 2.603 183 M HA 0.517 4.963 4.480 -0.057 0.000 0.275 183 M C -1.650 174.662 176.300 0.020 0.000 1.226 183 M CA -0.967 54.361 55.300 0.047 0.000 0.870 183 M CB 2.514 35.138 32.600 0.039 0.000 1.716 183 M HN 0.319 nan 8.290 nan 0.000 0.482 184 E N 0.725 120.931 120.200 0.011 0.000 2.235 184 E HA 0.550 4.865 4.350 -0.057 0.000 0.265 184 E C -1.616 174.989 176.600 0.009 0.000 0.940 184 E CA -0.796 55.611 56.400 0.011 0.000 0.819 184 E CB 2.206 31.912 29.700 0.009 0.000 1.206 184 E HN 0.629 nan 8.360 nan 0.000 0.409 185 D N 1.475 121.883 120.400 0.014 0.000 2.890 185 D HA 0.023 4.629 4.640 -0.057 0.000 0.233 185 D C -0.382 175.922 176.300 0.006 0.000 1.306 185 D CA -0.140 53.867 54.000 0.010 0.000 0.929 185 D CB 1.246 42.060 40.800 0.023 0.000 1.512 185 D HN 0.586 nan 8.370 nan 0.000 0.568 186 E N 1.735 121.939 120.200 0.005 0.000 2.465 186 E HA 0.033 4.349 4.350 -0.057 0.000 0.191 186 E C 0.838 177.442 176.600 0.007 0.000 1.053 186 E CA 0.061 56.466 56.400 0.008 0.000 0.869 186 E CB 0.919 30.628 29.700 0.016 0.000 0.977 186 E HN 0.427 nan 8.360 nan 0.000 0.483 187 Q N 0.169 119.971 119.800 0.003 0.000 2.481 187 Q HA 0.156 4.462 4.340 -0.057 0.000 0.219 187 Q C 0.300 176.300 176.000 -0.000 0.000 0.920 187 Q CA -0.271 55.538 55.803 0.011 0.000 0.915 187 Q CB 0.567 29.315 28.738 0.018 0.000 1.057 187 Q HN 0.209 nan 8.270 nan 0.000 0.581 188 L N 2.688 123.913 121.223 0.004 0.000 2.462 188 L HA 0.076 4.382 4.340 -0.057 0.000 0.272 188 L C -1.077 175.696 176.870 -0.161 0.000 1.166 188 L CA 0.676 55.507 54.840 -0.014 0.000 0.880 188 L CB 0.409 42.495 42.059 0.046 0.000 1.142 188 L HN -0.166 nan 8.230 nan 0.000 0.473 189 K N 4.253 124.445 120.400 -0.347 0.000 2.376 189 K HA 0.269 4.555 4.320 -0.057 0.000 0.257 189 K C 0.921 177.064 176.600 -0.763 0.000 0.939 189 K CA -0.619 55.204 56.287 -0.773 0.000 0.809 189 K CB 1.787 33.404 32.500 -1.471 0.000 1.121 189 K HN 0.413 nan 8.250 nan 0.000 0.425 190 V N 1.404 120.999 119.914 -0.532 0.000 2.313 190 V HA -0.267 3.819 4.120 -0.057 0.000 0.253 190 V C 1.798 177.736 176.094 -0.260 0.000 1.070 190 V CA 2.558 64.667 62.300 -0.318 0.000 1.057 190 V CB -0.575 31.193 31.823 -0.093 0.000 0.653 190 V HN 0.926 nan 8.190 nan 0.000 0.450 191 W N 0.172 121.438 121.300 -0.058 0.000 2.611 191 W HA 0.006 4.634 4.660 -0.055 0.000 0.251 191 W C 1.619 178.087 176.519 -0.085 0.000 1.265 191 W CA 0.822 58.132 57.345 -0.058 0.000 1.295 191 W CB -0.728 28.720 29.460 -0.022 0.000 1.129 191 W HN 0.166 nan 8.180 nan 0.000 0.630 192 D N 0.992 121.168 120.400 -0.375 0.000 2.162 192 D HA -0.133 4.473 4.640 -0.057 0.000 0.205 192 D C 2.422 178.426 176.300 -0.493 0.000 0.964 192 D CA 2.346 56.177 54.000 -0.282 0.000 0.847 192 D CB -0.147 40.489 40.800 -0.273 0.000 0.988 192 D HN 0.244 nan 8.370 nan 0.000 0.480 193 V N 0.170 119.776 119.914 -0.513 0.000 3.506 193 V HA 0.180 4.266 4.120 -0.057 0.000 0.263 193 V C 1.161 177.010 176.094 -0.409 0.000 1.203 193 V CA -0.274 61.689 62.300 -0.561 0.000 1.133 193 V CB -1.040 30.427 31.823 -0.593 0.000 0.802 193 V HN 0.060 nan 8.190 nan 0.000 0.459 194 I N -0.027 120.367 120.570 -0.294 0.000 2.752 194 I HA 0.645 4.781 4.170 -0.057 0.000 0.287 194 I C 1.434 177.466 176.117 -0.143 0.000 1.188 194 I CA 1.039 62.224 61.300 -0.193 0.000 1.427 194 I CB -0.016 37.923 38.000 -0.101 0.000 1.365 194 I HN 0.422 nan 8.210 nan 0.000 0.585 195 G N 3.899 112.637 108.800 -0.103 0.000 2.284 195 G HA2 -0.265 3.661 3.960 -0.057 0.000 0.247 195 G HA3 -0.265 3.661 3.960 -0.057 0.000 0.247 195 G C 0.769 175.637 174.900 -0.054 0.000 1.012 195 G CA 0.367 45.434 45.100 -0.055 0.000 0.618 195 G HN 0.796 nan 8.290 nan 0.000 0.521 196 R N 0.541 120.967 120.500 -0.123 0.000 2.562 196 R HA 0.688 4.994 4.340 -0.057 0.000 0.217 196 R C 0.703 176.960 176.300 -0.071 0.000 1.234 196 R CA 0.321 56.353 56.100 -0.114 0.000 1.027 196 R CB 0.254 30.402 30.300 -0.253 0.000 1.525 196 R HN 0.652 nan 8.270 nan 0.000 0.527 197 S N -0.304 115.369 115.700 -0.044 0.000 2.595 197 S HA 0.522 4.958 4.470 -0.057 0.000 0.281 197 S C -1.355 173.246 174.600 0.002 0.000 1.117 197 S CA -0.972 57.219 58.200 -0.015 0.000 0.873 197 S CB 1.667 64.872 63.200 0.008 0.000 1.108 197 S HN 0.325 nan 8.310 nan 0.000 0.477 198 L N 2.274 123.512 121.223 0.026 0.000 2.319 198 L HA 0.723 5.029 4.340 -0.057 0.000 0.281 198 L C -1.390 175.494 176.870 0.024 0.000 1.005 198 L CA -0.633 54.256 54.840 0.082 0.000 0.828 198 L CB 0.603 42.784 42.059 0.204 0.000 1.227 198 L HN 0.824 nan 8.230 nan 0.000 0.415 199 I N 5.393 125.954 120.570 -0.016 0.000 2.740 199 I HA 0.492 4.628 4.170 -0.057 0.000 0.303 199 I C -0.715 175.410 176.117 0.014 0.000 1.044 199 I CA -0.826 60.439 61.300 -0.058 0.000 1.064 199 I CB 2.285 40.132 38.000 -0.254 0.000 1.249 199 I HN 0.570 nan 8.210 nan 0.000 0.433 200 I N 3.660 124.236 120.570 0.009 0.000 2.465 200 I HA 0.370 4.506 4.170 -0.057 0.000 0.291 200 I C -0.821 175.306 176.117 0.017 0.000 1.014 200 I CA -0.423 60.884 61.300 0.011 0.000 1.093 200 I CB 1.421 39.418 38.000 -0.006 0.000 1.267 200 I HN 0.521 nan 8.210 nan 0.000 0.431 201 D N 5.846 126.290 120.400 0.073 0.000 2.383 201 D HA 0.036 4.642 4.640 -0.057 0.000 0.248 201 D C 0.777 177.054 176.300 -0.038 0.000 1.170 201 D CA -0.148 53.898 54.000 0.076 0.000 0.977 201 D CB 1.102 42.012 40.800 0.183 0.000 1.120 201 D HN 0.643 nan 8.370 nan 0.000 0.481 202 E N 0.287 120.479 120.200 -0.013 0.000 2.208 202 E HA -0.046 4.270 4.350 -0.057 0.000 0.193 202 E C 0.464 177.122 176.600 0.097 0.000 0.988 202 E CA 0.508 56.877 56.400 -0.051 0.000 0.828 202 E CB 0.250 29.945 29.700 -0.008 0.000 0.763 202 E HN 0.451 nan 8.360 nan 0.000 0.478 203 G N 0.234 109.138 108.800 0.174 0.000 3.022 203 G HA2 0.222 4.148 3.960 -0.057 0.000 0.284 203 G HA3 0.222 4.148 3.960 -0.057 0.000 0.284 203 G C -1.431 173.583 174.900 0.191 0.000 1.375 203 G CA -0.682 44.552 45.100 0.223 0.000 0.902 203 G HN 0.176 nan 8.290 nan 0.000 0.538 204 E N 0.068 120.327 120.200 0.098 0.000 2.392 204 E HA 0.102 4.418 4.350 -0.057 0.000 0.264 204 E C -0.923 175.730 176.600 0.087 0.000 1.024 204 E CA -0.329 56.110 56.400 0.064 0.000 0.903 204 E CB 0.767 30.477 29.700 0.016 0.000 0.963 204 E HN 0.317 nan 8.360 nan 0.000 0.432 205 D N 3.378 123.846 120.400 0.113 0.000 2.313 205 D HA -0.001 4.605 4.640 -0.057 0.000 0.239 205 D C -0.396 175.983 176.300 0.131 0.000 1.142 205 D CA -0.467 53.640 54.000 0.178 0.000 0.847 205 D CB 0.946 41.908 40.800 0.271 0.000 1.082 205 D HN 0.463 nan 8.370 nan 0.000 0.480 206 D N 3.743 124.213 120.400 0.117 0.000 2.400 206 D HA -0.002 4.604 4.640 -0.057 0.000 0.243 206 D C 0.938 177.304 176.300 0.110 0.000 1.184 206 D CA -0.356 53.695 54.000 0.086 0.000 0.853 206 D CB -0.790 40.045 40.800 0.059 0.000 0.944 206 D HN 0.511 nan 8.370 nan 0.000 0.501 207 L N -0.470 120.844 121.223 0.153 0.000 3.936 207 L HA -0.265 4.041 4.340 -0.057 0.000 0.453 207 L C 1.465 178.391 176.870 0.092 0.000 1.158 207 L CA 0.353 55.248 54.840 0.090 0.000 0.831 207 L CB -2.232 39.833 42.059 0.010 0.000 1.746 207 L HN 0.483 nan 8.230 nan 0.000 0.912 208 G N -0.247 108.697 108.800 0.240 0.000 2.187 208 G HA2 -0.358 3.568 3.960 -0.057 0.000 0.261 208 G HA3 -0.358 3.568 3.960 -0.057 0.000 0.261 208 G C 0.918 175.866 174.900 0.079 0.000 1.000 208 G CA 0.869 46.068 45.100 0.165 0.000 0.718 208 G HN 0.657 nan 8.290 nan 0.000 0.519 209 R N -0.552 119.989 120.500 0.069 0.000 2.476 209 R HA 0.275 4.581 4.340 -0.057 0.000 0.276 209 R C 2.479 178.808 176.300 0.048 0.000 0.941 209 R CA 0.417 56.543 56.100 0.044 0.000 1.088 209 R CB 0.308 30.625 30.300 0.028 0.000 1.216 209 R HN 0.257 nan 8.270 nan 0.000 0.533 210 G N 0.561 109.400 108.800 0.065 0.000 2.509 210 G HA2 -0.041 3.885 3.960 -0.057 0.000 0.218 210 G HA3 -0.041 3.885 3.960 -0.057 0.000 0.218 210 G C 1.145 176.092 174.900 0.079 0.000 1.124 210 G CA 0.729 45.869 45.100 0.068 0.000 0.776 210 G HN 0.427 nan 8.290 nan 0.000 0.547 211 G N -1.071 107.772 108.800 0.072 0.000 2.184 211 G HA2 -0.322 3.604 3.960 -0.057 0.000 0.264 211 G HA3 -0.322 3.604 3.960 -0.057 0.000 0.264 211 G C 0.275 175.218 174.900 0.071 0.000 0.975 211 G CA 0.784 45.917 45.100 0.056 0.000 0.642 211 G HN 0.944 nan 8.290 nan 0.000 0.536 212 H N 0.791 119.864 119.070 0.004 0.000 2.505 212 H HA 0.503 5.025 4.556 -0.056 0.000 0.351 212 H C -0.870 174.453 175.328 -0.008 0.000 1.151 212 H CA -1.039 55.008 56.048 -0.002 0.000 1.339 212 H CB 1.270 31.030 29.762 -0.003 0.000 1.483 212 H HN -0.022 nan 8.280 nan 0.000 0.558 213 P HA -0.145 nan 4.420 nan 0.000 0.220 213 P C 0.877 178.149 177.300 -0.047 0.000 1.144 213 P CA 1.275 64.228 63.100 -0.245 0.000 0.800 213 P CB 0.247 31.747 31.700 -0.333 0.000 0.772 214 L N -2.198 119.137 121.223 0.187 0.000 2.529 214 L HA 0.035 4.341 4.340 -0.057 0.000 0.223 214 L C 2.146 179.051 176.870 0.058 0.000 1.113 214 L CA 0.349 55.281 54.840 0.154 0.000 0.861 214 L CB -0.498 41.685 42.059 0.207 0.000 1.012 214 L HN -0.064 nan 8.230 nan 0.000 0.461 215 S N 0.735 116.499 115.700 0.106 0.000 2.369 215 S HA -0.239 4.197 4.470 -0.057 0.000 0.225 215 S C 1.691 176.324 174.600 0.056 0.000 1.043 215 S CA 1.618 59.860 58.200 0.071 0.000 1.074 215 S CB -0.169 63.093 63.200 0.103 0.000 0.962 215 S HN 0.400 nan 8.310 nan 0.000 0.433 216 K N 0.209 120.645 120.400 0.060 0.000 2.487 216 K HA 0.264 4.550 4.320 -0.057 0.000 0.192 216 K C 1.230 177.880 176.600 0.083 0.000 1.027 216 K CA 0.292 56.632 56.287 0.087 0.000 1.054 216 K CB 0.044 32.576 32.500 0.054 0.000 0.824 216 K HN 0.404 nan 8.250 nan 0.000 0.510 217 I N -0.510 120.058 120.570 -0.003 0.000 3.565 217 I HA -0.088 4.048 4.170 -0.057 0.000 0.287 217 I C 1.674 177.656 176.117 -0.226 0.000 1.193 217 I CA 0.907 62.185 61.300 -0.037 0.000 1.402 217 I CB 0.689 38.647 38.000 -0.070 0.000 1.284 217 I HN 0.123 nan 8.210 nan 0.000 0.454 218 T N -3.964 110.323 114.554 -0.444 0.000 3.028 218 T HA 0.321 4.637 4.350 -0.057 0.000 0.262 218 T C 1.343 175.517 174.700 -0.876 0.000 0.916 218 T CA 0.544 62.217 62.100 -0.712 0.000 0.873 218 T CB 1.161 69.751 68.868 -0.462 0.000 1.232 218 T HN 0.353 nan 8.240 nan 0.000 0.529 219 G N 2.281 110.730 108.800 -0.585 0.000 2.141 219 G HA2 -0.264 3.662 3.960 -0.057 0.000 0.231 219 G HA3 -0.264 3.662 3.960 -0.057 0.000 0.231 219 G C 0.259 175.125 174.900 -0.058 0.000 0.984 219 G CA 0.179 45.166 45.100 -0.188 0.000 0.660 219 G HN 0.918 nan 8.290 nan 0.000 0.525 220 N N -0.694 117.947 118.700 -0.099 0.000 2.714 220 N HA -0.192 4.514 4.740 -0.057 0.000 0.252 220 N C 1.156 176.626 175.510 -0.066 0.000 1.014 220 N CA 1.422 54.404 53.050 -0.114 0.000 0.735 220 N CB -1.161 37.196 38.487 -0.217 0.000 0.924 220 N HN 0.640 nan 8.380 nan 0.000 0.540 221 S N -0.746 114.952 115.700 -0.003 0.000 2.603 221 S HA 0.379 4.815 4.470 -0.057 0.000 0.220 221 S C 1.376 176.010 174.600 0.056 0.000 0.967 221 S CA 0.319 58.562 58.200 0.072 0.000 0.920 221 S CB -0.065 63.247 63.200 0.188 0.000 0.773 221 S HN 1.045 nan 8.310 nan 0.000 0.529 222 G N 1.910 110.717 108.800 0.011 0.000 2.598 222 G HA2 -0.281 3.645 3.960 -0.057 0.000 0.244 222 G HA3 -0.281 3.645 3.960 -0.057 0.000 0.244 222 G C -0.325 174.596 174.900 0.034 0.000 1.302 222 G CA -0.279 44.828 45.100 0.012 0.000 0.903 222 G HN 0.427 nan 8.290 nan 0.000 0.575 223 E N 0.322 120.538 120.200 0.027 0.000 2.418 223 E HA 0.406 4.722 4.350 -0.057 0.000 0.261 223 E C 0.880 177.501 176.600 0.035 0.000 1.070 223 E CA 0.032 56.449 56.400 0.028 0.000 0.931 223 E CB 0.266 29.974 29.700 0.013 0.000 0.954 223 E HN 0.487 nan 8.360 nan 0.000 0.439 224 R N 4.012 124.535 120.500 0.038 0.000 2.216 224 R HA 0.170 4.476 4.340 -0.057 0.000 0.332 224 R C 0.663 176.960 176.300 -0.004 0.000 1.056 224 R CA -0.183 55.935 56.100 0.030 0.000 0.901 224 R CB 0.498 30.816 30.300 0.030 0.000 1.039 224 R HN 0.599 nan 8.270 nan 0.000 0.456 225 L N 1.561 122.767 121.223 -0.029 0.000 2.162 225 L HA 0.210 4.516 4.340 -0.057 0.000 0.205 225 L C 0.765 177.614 176.870 -0.036 0.000 1.086 225 L CA 0.509 55.319 54.840 -0.049 0.000 0.778 225 L CB 0.048 42.044 42.059 -0.105 0.000 0.928 225 L HN 0.659 nan 8.230 nan 0.000 0.446 226 A N -0.924 121.877 122.820 -0.031 0.000 2.594 226 A HA 0.561 4.847 4.320 -0.057 0.000 0.296 226 A C -1.118 176.454 177.584 -0.019 0.000 1.056 226 A CA -0.802 51.224 52.037 -0.020 0.000 0.693 226 A CB 0.820 19.811 19.000 -0.013 0.000 1.278 226 A HN 0.198 nan 8.150 nan 0.000 0.408 227 c N -0.679 117.911 118.600 -0.016 0.000 3.080 227 c HA 0.989 5.525 4.570 -0.057 0.000 0.307 227 c C 0.992 175.084 174.090 0.004 0.000 1.311 227 c CA 0.184 56.501 56.329 -0.020 0.000 1.533 227 c CB 1.312 43.791 42.510 -0.052 0.000 1.970 227 c HN 1.650 nan 8.230 nan 0.000 0.467 228 G N -0.476 108.335 108.800 0.018 0.000 2.884 228 G HA2 0.506 4.432 3.960 -0.057 0.000 0.198 228 G HA3 0.506 4.432 3.960 -0.057 0.000 0.198 228 G C 0.145 175.059 174.900 0.024 0.000 1.083 228 G CA 0.167 45.285 45.100 0.030 0.000 0.740 228 G HN 1.105 nan 8.290 nan 0.000 0.690 229 I N 1.312 121.893 120.570 0.017 0.000 6.408 229 I HA -0.142 3.994 4.170 -0.057 0.000 0.126 229 I C -0.577 175.533 176.117 -0.012 0.000 1.825 229 I CA -0.522 60.778 61.300 -0.000 0.000 2.037 229 I CB -0.868 37.136 38.000 0.006 0.000 3.484 229 I HN 0.113 nan 8.210 nan 0.000 0.169 230 I N 5.232 125.763 120.570 -0.065 0.000 2.671 230 I HA 0.298 4.434 4.170 -0.057 0.000 0.285 230 I C 1.142 177.198 176.117 -0.101 0.000 1.148 230 I CA 0.497 61.719 61.300 -0.131 0.000 1.386 230 I CB 0.328 38.109 38.000 -0.365 0.000 1.406 230 I HN 0.580 nan 8.210 nan 0.000 0.540 231 A N 7.547 130.343 122.820 -0.040 0.000 2.288 231 A HA 0.673 4.959 4.320 -0.057 0.000 0.328 231 A C 0.054 177.631 177.584 -0.012 0.000 1.123 231 A CA -0.858 51.166 52.037 -0.022 0.000 0.861 231 A CB 0.874 19.876 19.000 0.003 0.000 1.272 231 A HN 0.697 nan 8.150 nan 0.000 0.490 232 R N 0.509 121.007 120.500 -0.003 0.000 2.389 232 R HA 0.453 4.759 4.340 -0.057 0.000 0.295 232 R C -0.059 176.254 176.300 0.022 0.000 1.075 232 R CA 0.127 56.233 56.100 0.010 0.000 1.005 232 R CB 1.084 31.391 30.300 0.012 0.000 0.987 232 R HN 0.670 nan 8.270 nan 0.000 0.452 233 S N 0.877 116.597 115.700 0.033 0.000 2.745 233 S HA 0.848 5.284 4.470 -0.057 0.000 0.306 233 S C -1.077 173.542 174.600 0.032 0.000 1.137 233 S CA -0.488 57.732 58.200 0.034 0.000 0.900 233 S CB 1.727 64.954 63.200 0.045 0.000 1.176 233 S HN 0.664 nan 8.310 nan 0.000 0.520 234 A N 0.000 122.836 122.820 0.027 0.000 2.254 234 A HA 0.000 4.286 4.320 -0.057 0.000 0.244 234 A CA 0.000 52.051 52.037 0.024 0.000 0.836 234 A CB 0.000 19.011 19.000 0.018 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486