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 1ki0_1_A DATA FIRST_RESID 81 DATA SEQUENCE LSEcKTGNGK NYRGTMSKTK NGITcQKWSS TSPHRPRFSP ATHPSEGLEE DATA SEQUENCE NYcRNPDNDP QGPWcYTTDP EKRYDYcDIL EcEEEcMHcS GENYDGKISK DATA SEQUENCE TMSGLEcQAW DSQSPHAHGY IPSKFPNKNL KKNYcRNPDR ELRPWcFTTD DATA SEQUENCE PNKRWELcDI PRcTTPPPSS GPTYQcLKGT GENYRGNVAV TVSGHTcQHW DATA SEQUENCE SAQTPHTHER TPENFPcKNL DENYcRNPDG KRAPWcHTTN SQVRWEYcKI DATA SEQUENCE PSc 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 81 L HA 0.000 nan 4.340 nan 0.000 0.249 81 L C 0.000 176.791 176.870 -0.132 0.000 1.165 81 L CA 0.000 54.762 54.840 -0.130 0.000 0.813 81 L CB 0.000 41.957 42.059 -0.171 0.000 0.961 82 S N 0.354 115.993 115.700 -0.101 0.000 2.575 82 S HA 0.188 4.659 4.470 0.000 0.000 0.295 82 S C 0.703 175.267 174.600 -0.061 0.000 1.267 82 S CA 0.641 58.804 58.200 -0.062 0.000 1.074 82 S CB 0.086 63.267 63.200 -0.032 0.000 0.829 82 S HN 0.838 nan 8.310 nan 0.000 0.497 83 E N 3.097 123.289 120.200 -0.014 0.000 2.359 83 E HA 0.114 4.464 4.350 0.000 0.000 0.187 83 E C 0.541 177.242 176.600 0.168 0.000 1.081 83 E CA -0.014 56.420 56.400 0.057 0.000 0.929 83 E CB -0.836 28.878 29.700 0.025 0.000 1.086 83 E HN 0.692 nan 8.360 nan 0.000 0.462 84 c N -0.318 118.380 118.600 0.163 0.000 2.913 84 c HA 0.821 5.392 4.570 0.000 0.000 0.322 84 c C -0.219 173.986 174.090 0.192 0.000 1.292 84 c CA -1.160 55.249 56.329 0.134 0.000 1.649 84 c CB 1.856 44.399 42.510 0.055 0.000 2.139 84 c HN 0.243 nan 8.230 nan 0.000 0.475 85 K N 0.254 120.704 120.400 0.083 0.000 2.395 85 K HA 0.881 5.201 4.320 0.000 0.000 0.245 85 K C -1.091 175.526 176.600 0.029 0.000 1.017 85 K CA -0.161 56.168 56.287 0.070 0.000 0.852 85 K CB 1.973 34.416 32.500 -0.094 0.000 1.311 85 K HN 0.748 nan 8.250 nan 0.000 0.452 86 T N 0.132 114.704 114.554 0.030 0.000 2.900 86 T HA 0.584 4.935 4.350 0.000 0.000 0.295 86 T C 0.171 174.876 174.700 0.009 0.000 1.044 86 T CA 0.002 62.111 62.100 0.016 0.000 0.995 86 T CB 1.431 70.309 68.868 0.017 0.000 1.072 86 T HN 1.053 nan 8.240 nan 0.000 0.473 87 G N 3.056 111.857 108.800 0.002 0.000 2.594 87 G HA2 -0.359 3.602 3.960 0.000 0.000 0.297 87 G HA3 -0.359 3.602 3.960 0.000 0.000 0.297 87 G C 0.596 175.492 174.900 -0.006 0.000 1.273 87 G CA 0.639 45.738 45.100 -0.000 0.000 0.974 87 G HN 1.166 nan 8.290 nan 0.000 0.552 88 N N 1.401 120.102 118.700 0.001 0.000 2.421 88 N HA 0.344 5.084 4.740 0.000 0.000 0.201 88 N C 1.525 177.041 175.510 0.011 0.000 1.198 88 N CA 0.887 53.939 53.050 0.003 0.000 0.838 88 N CB -0.008 38.488 38.487 0.015 0.000 1.011 88 N HN 2.143 nan 8.380 nan 0.000 0.463 89 G N 1.485 110.290 108.800 0.008 0.000 2.179 89 G HA2 -0.394 3.566 3.960 0.000 0.000 0.257 89 G HA3 -0.394 3.566 3.960 0.000 0.000 0.257 89 G C 0.873 175.808 174.900 0.057 0.000 1.010 89 G CA 0.685 45.800 45.100 0.026 0.000 0.736 89 G HN 0.453 nan 8.290 nan 0.000 0.513 90 K N 0.502 120.923 120.400 0.035 0.000 2.160 90 K HA -0.077 4.243 4.320 0.000 0.000 0.206 90 K C 1.740 178.352 176.600 0.020 0.000 1.047 90 K CA 1.996 58.295 56.287 0.019 0.000 0.930 90 K CB -0.128 32.380 32.500 0.013 0.000 0.720 90 K HN 0.459 nan 8.250 nan 0.000 0.450 91 N N -0.336 118.388 118.700 0.040 0.000 2.238 91 N HA -0.044 4.697 4.740 0.000 0.000 0.222 91 N C -0.872 174.670 175.510 0.054 0.000 1.133 91 N CA -0.201 52.866 53.050 0.028 0.000 0.854 91 N CB 0.225 38.719 38.487 0.013 0.000 1.041 91 N HN 0.182 nan 8.380 nan 0.000 0.510 92 Y N 2.153 122.426 120.300 -0.046 0.000 2.544 92 Y HA 0.036 4.586 4.550 0.000 0.000 0.330 92 Y C 0.619 176.483 175.900 -0.059 0.000 1.136 92 Y CA 0.393 58.465 58.100 -0.046 0.000 1.417 92 Y CB 0.496 38.934 38.460 -0.037 0.000 1.229 92 Y HN -0.163 nan 8.280 nan 0.000 0.532 93 R N 4.971 125.079 120.500 -0.655 0.000 2.668 93 R HA 0.244 4.584 4.340 0.000 0.000 0.435 93 R C 0.377 176.206 176.300 -0.785 0.000 1.059 93 R CA 0.181 55.922 56.100 -0.598 0.000 1.073 93 R CB 0.447 30.578 30.300 -0.281 0.000 1.401 93 R HN 0.910 nan 8.270 nan 0.000 0.590 94 G N 0.141 108.072 108.800 -1.448 0.000 2.553 94 G HA2 0.111 4.071 3.960 0.000 0.000 0.278 94 G HA3 0.111 4.071 3.960 0.000 0.000 0.278 94 G C 0.609 175.102 174.900 -0.679 0.000 1.349 94 G CA 0.102 44.696 45.100 -0.843 0.000 1.037 94 G HN 0.134 nan 8.290 nan 0.000 0.508 95 T N -2.614 111.680 114.554 -0.432 0.000 3.248 95 T HA 0.338 4.688 4.350 0.000 0.000 0.271 95 T C 0.680 175.338 174.700 -0.070 0.000 1.005 95 T CA -0.415 61.325 62.100 -0.600 0.000 0.902 95 T CB -0.098 68.457 68.868 -0.523 0.000 1.102 95 T HN 0.288 nan 8.240 nan 0.000 0.548 96 M N 3.557 123.239 119.600 0.138 0.000 2.252 96 M HA 0.302 4.782 4.480 0.000 0.000 0.348 96 M C 0.840 177.296 176.300 0.261 0.000 1.334 96 M CA 0.164 55.583 55.300 0.198 0.000 1.071 96 M CB 0.596 33.319 32.600 0.204 0.000 1.763 96 M HN 0.296 nan 8.290 nan 0.000 0.452 97 S N 2.841 118.666 115.700 0.209 0.000 2.937 97 S HA 0.415 4.886 4.470 0.000 0.000 0.252 97 S C -0.281 174.379 174.600 0.099 0.000 1.022 97 S CA -0.693 57.621 58.200 0.191 0.000 1.079 97 S CB 0.160 63.488 63.200 0.214 0.000 1.035 97 S HN 0.646 nan 8.310 nan 0.000 0.594 98 K N 2.397 122.847 120.400 0.084 0.000 2.318 98 K HA 0.499 4.819 4.320 0.000 0.000 0.249 98 K C 0.049 176.675 176.600 0.044 0.000 0.942 98 K CA -0.319 55.999 56.287 0.052 0.000 0.808 98 K CB 1.652 34.180 32.500 0.047 0.000 1.189 98 K HN 0.388 nan 8.250 nan 0.000 0.428 99 T N -2.187 112.382 114.554 0.026 0.000 2.788 99 T HA 0.120 4.470 4.350 0.000 0.000 0.287 99 T C 1.177 175.890 174.700 0.023 0.000 1.007 99 T CA -0.417 61.694 62.100 0.018 0.000 1.005 99 T CB 0.529 69.389 68.868 -0.014 0.000 1.012 99 T HN 0.624 nan 8.240 nan 0.000 0.530 100 K N 0.601 121.017 120.400 0.028 0.000 2.442 100 K HA -0.079 4.241 4.320 0.000 0.000 0.199 100 K C 0.824 177.433 176.600 0.016 0.000 1.044 100 K CA 1.104 57.407 56.287 0.027 0.000 0.941 100 K CB -0.291 32.233 32.500 0.039 0.000 0.759 100 K HN 0.387 nan 8.250 nan 0.000 0.472 101 N N 0.417 119.122 118.700 0.008 0.000 2.238 101 N HA 0.087 4.827 4.740 0.000 0.000 0.222 101 N C 0.361 175.876 175.510 0.009 0.000 1.133 101 N CA 0.674 53.727 53.050 0.005 0.000 0.854 101 N CB 1.279 39.763 38.487 -0.005 0.000 1.041 101 N HN 0.503 nan 8.380 nan 0.000 0.510 102 G N 1.067 109.875 108.800 0.014 0.000 2.148 102 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 102 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 102 G C 0.071 174.981 174.900 0.017 0.000 0.981 102 G CA -0.098 45.014 45.100 0.018 0.000 0.670 102 G HN 0.347 nan 8.290 nan 0.000 0.528 103 I N 1.598 122.175 120.570 0.012 0.000 2.428 103 I HA 0.252 4.422 4.170 0.000 0.000 0.289 103 I C 1.009 177.136 176.117 0.017 0.000 1.019 103 I CA -0.481 60.827 61.300 0.013 0.000 1.351 103 I CB 1.163 39.168 38.000 0.009 0.000 1.412 103 I HN -0.001 nan 8.210 nan 0.000 0.513 104 T N 5.025 119.591 114.554 0.019 0.000 2.888 104 T HA 0.065 4.415 4.350 0.000 0.000 0.301 104 T C 0.113 174.818 174.700 0.008 0.000 1.001 104 T CA -0.399 61.711 62.100 0.018 0.000 1.147 104 T CB 0.073 68.951 68.868 0.016 0.000 0.931 104 T HN 0.552 nan 8.240 nan 0.000 0.541 105 c N 3.649 122.247 118.600 -0.004 0.000 2.689 105 c HA 0.200 4.770 4.570 0.000 0.000 0.409 105 c C 1.083 175.132 174.090 -0.068 0.000 1.293 105 c CA -0.598 55.703 56.329 -0.047 0.000 2.136 105 c CB -0.255 42.209 42.510 -0.075 0.000 2.719 105 c HN 0.816 nan 8.230 nan 0.000 0.644 106 Q N 1.838 121.588 119.800 -0.082 0.000 2.259 106 Q HA 0.244 4.585 4.340 0.000 0.000 0.246 106 Q C -0.413 175.476 176.000 -0.185 0.000 0.920 106 Q CA -0.272 55.489 55.803 -0.070 0.000 0.895 106 Q CB 0.581 29.333 28.738 0.023 0.000 1.220 106 Q HN 0.613 nan 8.270 nan 0.000 0.439 107 K N 2.606 122.936 120.400 -0.118 0.000 2.401 107 K HA -0.042 4.278 4.320 0.000 0.000 0.278 107 K C 0.188 176.754 176.600 -0.057 0.000 1.018 107 K CA 0.019 56.243 56.287 -0.105 0.000 0.981 107 K CB 0.473 32.955 32.500 -0.030 0.000 0.933 107 K HN 0.655 nan 8.250 nan 0.000 0.477 108 W N 0.838 122.170 121.300 0.054 0.000 2.421 108 W HA -0.155 4.505 4.660 0.000 0.000 0.270 108 W C 1.919 178.476 176.519 0.064 0.000 1.233 108 W CA 0.802 58.208 57.345 0.102 0.000 1.226 108 W CB -0.070 29.441 29.460 0.084 0.000 1.121 108 W HN 0.564 nan 8.180 nan 0.000 0.579 109 S N -1.835 113.999 115.700 0.224 0.000 2.597 109 S HA 0.222 4.692 4.470 0.000 0.000 0.224 109 S C 0.458 175.100 174.600 0.070 0.000 0.955 109 S CA -0.314 57.966 58.200 0.133 0.000 0.933 109 S CB 0.087 63.347 63.200 0.100 0.000 0.788 109 S HN -0.030 nan 8.310 nan 0.000 0.488 110 S N 1.285 117.015 115.700 0.051 0.000 2.578 110 S HA 0.575 5.045 4.470 0.000 0.000 0.301 110 S C 0.589 175.183 174.600 -0.011 0.000 1.091 110 S CA -0.122 58.084 58.200 0.010 0.000 1.032 110 S CB 1.591 64.787 63.200 -0.007 0.000 1.064 110 S HN 0.477 nan 8.310 nan 0.000 0.508 111 T N -0.377 114.161 114.554 -0.026 0.000 3.182 111 T HA 0.393 4.744 4.350 0.000 0.000 0.277 111 T C 0.075 174.738 174.700 -0.061 0.000 1.013 111 T CA -0.389 61.684 62.100 -0.045 0.000 0.900 111 T CB 0.058 68.906 68.868 -0.034 0.000 1.098 111 T HN 0.348 nan 8.240 nan 0.000 0.543 112 S N 2.072 117.734 115.700 -0.064 0.000 2.547 112 S HA 0.563 5.033 4.470 0.000 0.000 0.281 112 S C -2.317 172.222 174.600 -0.101 0.000 1.118 112 S CA -1.430 56.713 58.200 -0.095 0.000 0.947 112 S CB 2.186 65.341 63.200 -0.074 0.000 1.053 112 S HN 0.026 nan 8.310 nan 0.000 0.482 113 P HA 0.145 nan 4.420 nan 0.000 0.245 113 P C -0.565 176.391 177.300 -0.574 0.000 1.212 113 P CA 0.395 63.270 63.100 -0.376 0.000 0.774 113 P CB -0.070 31.357 31.700 -0.454 0.000 0.999 114 H N -0.834 118.206 119.070 -0.051 0.000 2.747 114 H HA 0.476 5.032 4.556 0.000 0.000 0.371 114 H C 0.106 175.326 175.328 -0.179 0.000 1.161 114 H CA -0.788 55.208 56.048 -0.088 0.000 1.167 114 H CB 1.536 31.268 29.762 -0.050 0.000 1.732 114 H HN -0.251 nan 8.280 nan 0.000 0.544 115 R N 2.540 123.007 120.500 -0.054 0.000 2.196 115 R HA 0.262 4.602 4.340 0.000 0.000 0.340 115 R C -2.507 173.624 176.300 -0.282 0.000 1.043 115 R CA -1.777 54.247 56.100 -0.127 0.000 0.883 115 R CB 0.483 30.745 30.300 -0.064 0.000 1.078 115 R HN 0.410 nan 8.270 nan 0.000 0.462 116 P HA 0.121 nan 4.420 nan 0.000 0.271 116 P C 0.028 177.276 177.300 -0.087 0.000 1.218 116 P CA -0.277 62.509 63.100 -0.523 0.000 0.780 116 P CB 0.860 32.468 31.700 -0.153 0.000 0.901 117 R N 0.893 121.447 120.500 0.090 0.000 2.334 117 R HA 0.235 4.575 4.340 0.000 0.000 0.212 117 R C -0.296 175.774 176.300 -0.384 0.000 0.897 117 R CA 0.339 56.352 56.100 -0.145 0.000 1.056 117 R CB 0.134 30.274 30.300 -0.267 0.000 1.046 117 R HN 0.437 nan 8.270 nan 0.000 0.513 118 F N 0.192 120.337 119.950 0.325 0.000 2.536 118 F HA 0.311 4.838 4.527 0.000 0.000 0.322 118 F C 0.047 176.040 175.800 0.321 0.000 1.144 118 F CA -0.759 57.342 58.000 0.169 0.000 0.924 118 F CB 2.076 41.089 39.000 0.022 0.000 1.181 118 F HN -0.177 nan 8.300 nan 0.000 0.438 119 S N 1.998 117.947 115.700 0.415 0.000 2.615 119 S HA 0.546 5.017 4.470 0.000 0.000 0.269 119 S C -2.785 171.942 174.600 0.211 0.000 1.161 119 S CA -1.472 56.912 58.200 0.306 0.000 0.817 119 S CB 2.119 65.477 63.200 0.265 0.000 1.131 119 S HN 0.152 nan 8.310 nan 0.000 0.467 120 P HA -0.029 nan 4.420 nan 0.000 0.217 120 P C 1.564 178.903 177.300 0.065 0.000 1.148 120 P CA 2.187 65.330 63.100 0.072 0.000 0.828 120 P CB -0.211 31.518 31.700 0.048 0.000 0.783 121 A N -0.628 122.234 122.820 0.071 0.000 1.933 121 A HA -0.176 4.144 4.320 0.000 0.000 0.218 121 A C 2.141 179.731 177.584 0.009 0.000 1.175 121 A CA 2.531 54.590 52.037 0.037 0.000 0.628 121 A CB -1.703 17.320 19.000 0.038 0.000 0.814 121 A HN 0.364 nan 8.150 nan 0.000 0.444 122 T N -5.023 109.549 114.554 0.030 0.000 3.015 122 T HA 0.183 4.533 4.350 0.000 0.000 0.250 122 T C 0.346 174.819 174.700 -0.378 0.000 1.057 122 T CA 0.796 62.828 62.100 -0.114 0.000 1.066 122 T CB -0.169 68.671 68.868 -0.047 0.000 0.959 122 T HN 0.490 nan 8.240 nan 0.000 0.488 123 H N 1.563 120.671 119.070 0.062 0.000 2.511 123 H HA 0.343 4.899 4.556 0.000 0.000 0.228 123 H C -2.159 173.169 175.328 -0.001 0.000 1.424 123 H CA -1.677 54.407 56.048 0.059 0.000 1.321 123 H CB 1.183 31.025 29.762 0.132 0.000 1.720 123 H HN 0.140 nan 8.280 nan 0.000 0.512 124 P HA -0.115 nan 4.420 nan 0.000 0.228 124 P C 0.961 178.259 177.300 -0.002 0.000 1.151 124 P CA 0.922 64.030 63.100 0.013 0.000 0.770 124 P CB 0.474 32.174 31.700 0.000 0.000 0.786 125 S N -1.958 113.747 115.700 0.008 0.000 2.568 125 S HA 0.195 4.665 4.470 0.000 0.000 0.232 125 S C 1.129 175.713 174.600 -0.027 0.000 0.975 125 S CA -0.371 57.824 58.200 -0.008 0.000 0.949 125 S CB -0.247 62.954 63.200 0.002 0.000 0.829 125 S HN -0.103 nan 8.310 nan 0.000 0.479 126 E N 1.268 121.438 120.200 -0.050 0.000 2.481 126 E HA 0.242 4.593 4.350 0.000 0.000 0.198 126 E C 1.171 177.650 176.600 -0.201 0.000 1.027 126 E CA 0.404 56.728 56.400 -0.126 0.000 0.900 126 E CB 0.201 29.801 29.700 -0.166 0.000 0.993 126 E HN 0.694 nan 8.360 nan 0.000 0.482 127 G N 2.098 110.803 108.800 -0.157 0.000 2.221 127 G HA2 -0.281 3.680 3.960 0.000 0.000 0.265 127 G HA3 -0.281 3.680 3.960 0.000 0.000 0.265 127 G C 0.350 175.104 174.900 -0.244 0.000 1.041 127 G CA 0.177 45.187 45.100 -0.150 0.000 0.807 127 G HN 0.290 nan 8.290 nan 0.000 0.502 128 L N 0.501 121.490 121.223 -0.390 0.000 2.511 128 L HA 0.248 4.589 4.340 0.000 0.000 0.239 128 L C 0.331 177.049 176.870 -0.253 0.000 1.400 128 L CA -0.179 54.213 54.840 -0.747 0.000 1.226 128 L CB -0.201 41.320 42.059 -0.897 0.000 1.475 128 L HN 0.143 nan 8.230 nan 0.000 0.428 129 E N 1.472 121.640 120.200 -0.053 0.000 2.277 129 E HA 0.222 4.572 4.350 0.000 0.000 0.274 129 E C 0.656 177.231 176.600 -0.043 0.000 1.022 129 E CA -0.364 56.060 56.400 0.040 0.000 0.853 129 E CB 1.290 31.058 29.700 0.113 0.000 1.086 129 E HN 0.229 nan 8.360 nan 0.000 0.397 130 E N 1.557 121.687 120.200 -0.118 0.000 3.357 130 E HA -0.292 4.058 4.350 0.000 0.000 0.416 130 E C 0.515 177.028 176.600 -0.145 0.000 1.565 130 E CA 1.834 58.069 56.400 -0.274 0.000 1.422 130 E CB -0.940 28.295 29.700 -0.774 0.000 1.536 130 E HN 0.730 nan 8.360 nan 0.000 0.459 131 N N 0.490 118.978 118.700 -0.354 0.000 2.517 131 N HA 0.076 4.816 4.740 0.000 0.000 0.285 131 N C -0.936 174.565 175.510 -0.014 0.000 1.528 131 N CA -0.168 52.767 53.050 -0.190 0.000 0.892 131 N CB -0.289 38.103 38.487 -0.159 0.000 1.356 131 N HN 0.090 nan 8.380 nan 0.000 0.495 132 Y N 0.540 121.017 120.300 0.294 0.000 2.326 132 Y HA 0.260 4.811 4.550 0.000 0.000 0.333 132 Y C 1.300 177.423 175.900 0.373 0.000 1.240 132 Y CA -1.546 56.715 58.100 0.268 0.000 1.365 132 Y CB 0.452 39.023 38.460 0.184 0.000 1.289 132 Y HN 0.077 nan 8.280 nan 0.000 0.548 133 c N 5.276 124.147 118.600 0.453 0.000 2.648 133 c HA 0.455 5.025 4.570 0.000 0.000 0.419 133 c C 0.602 174.876 174.090 0.307 0.000 1.352 133 c CA -0.601 55.912 56.329 0.307 0.000 1.816 133 c CB -0.986 41.636 42.510 0.187 0.000 2.598 133 c HN 0.653 nan 8.230 nan 0.000 0.598 134 R N 2.085 122.629 120.500 0.073 0.000 2.795 134 R HA 0.375 4.715 4.340 0.000 0.000 0.268 134 R C -1.031 174.998 176.300 -0.451 0.000 1.041 134 R CA -0.731 55.286 56.100 -0.139 0.000 0.927 134 R CB 1.158 31.243 30.300 -0.357 0.000 1.235 134 R HN 0.591 nan 8.270 nan 0.000 0.463 135 N N 2.114 120.622 118.700 -0.320 0.000 2.813 135 N HA 0.198 4.938 4.740 0.000 0.000 0.282 135 N C -1.902 173.458 175.510 -0.251 0.000 1.748 135 N CA -1.812 51.103 53.050 -0.225 0.000 0.860 135 N CB 0.763 39.246 38.487 -0.006 0.000 1.204 135 N HN 0.207 nan 8.380 nan 0.000 0.490 136 P HA -0.050 nan 4.420 nan 0.000 0.222 136 P C 0.066 177.067 177.300 -0.498 0.000 1.147 136 P CA 1.102 63.874 63.100 -0.547 0.000 0.790 136 P CB 0.331 31.514 31.700 -0.863 0.000 0.780 137 D N -1.914 118.247 120.400 -0.398 0.000 2.462 137 D HA -0.010 4.631 4.640 0.000 0.000 0.221 137 D C 0.325 176.622 176.300 -0.005 0.000 1.173 137 D CA -0.852 53.027 54.000 -0.202 0.000 0.831 137 D CB -1.582 39.090 40.800 -0.213 0.000 1.001 137 D HN 0.104 nan 8.370 nan 0.000 0.499 138 N N 0.782 119.489 118.700 0.012 0.000 2.740 138 N HA -0.181 4.559 4.740 0.000 0.000 0.248 138 N C -0.899 174.654 175.510 0.072 0.000 1.062 138 N CA 0.235 53.311 53.050 0.042 0.000 0.704 138 N CB -0.737 37.770 38.487 0.034 0.000 0.968 138 N HN 0.282 nan 8.380 nan 0.000 0.547 139 D N 0.677 121.157 120.400 0.134 0.000 2.450 139 D HA 0.037 4.677 4.640 0.000 0.000 0.247 139 D C -0.884 175.473 176.300 0.095 0.000 1.162 139 D CA -1.371 52.717 54.000 0.148 0.000 0.879 139 D CB 1.045 42.030 40.800 0.309 0.000 1.163 139 D HN 0.277 nan 8.370 nan 0.000 0.472 140 P HA -0.133 nan 4.420 nan 0.000 0.225 140 P C 0.659 177.930 177.300 -0.048 0.000 1.148 140 P CA 0.934 64.032 63.100 -0.003 0.000 0.779 140 P CB 0.339 32.030 31.700 -0.014 0.000 0.780 141 Q N -0.206 119.532 119.800 -0.103 0.000 2.415 141 Q HA 0.252 4.592 4.340 0.000 0.000 0.206 141 Q C 1.027 176.932 176.000 -0.158 0.000 0.946 141 Q CA 0.325 55.952 55.803 -0.294 0.000 0.951 141 Q CB -0.099 28.153 28.738 -0.809 0.000 1.026 141 Q HN 0.256 nan 8.270 nan 0.000 0.510 142 G N 1.662 110.487 108.800 0.042 0.000 2.725 142 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 142 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 142 G C -2.770 172.300 174.900 0.283 0.000 1.357 142 G CA -1.234 43.928 45.100 0.103 0.000 0.866 142 G HN 0.045 nan 8.290 nan 0.000 0.548 143 P HA 0.287 nan 4.420 nan 0.000 0.265 143 P C 0.214 177.673 177.300 0.265 0.000 1.187 143 P CA 0.947 64.094 63.100 0.078 0.000 0.766 143 P CB 0.203 31.833 31.700 -0.118 0.000 0.820 144 W N 1.535 122.926 121.300 0.151 0.000 2.961 144 W HA 0.631 5.291 4.660 0.000 0.000 0.368 144 W C -1.616 174.940 176.519 0.061 0.000 1.213 144 W CA -0.981 56.395 57.345 0.051 0.000 1.173 144 W CB 0.506 29.926 29.460 -0.066 0.000 1.487 144 W HN 0.616 nan 8.180 nan 0.000 0.585 145 c N -0.773 117.968 118.600 0.234 0.000 3.239 145 c HA 0.677 5.248 4.570 0.000 0.000 0.317 145 c C -0.911 173.151 174.090 -0.047 0.000 1.310 145 c CA -0.893 55.337 56.329 -0.165 0.000 1.371 145 c CB 0.766 43.153 42.510 -0.205 0.000 1.714 145 c HN 0.620 nan 8.230 nan 0.000 0.473 146 Y N 1.656 121.895 120.300 -0.101 0.000 2.397 146 Y HA 0.503 5.053 4.550 0.000 0.000 0.335 146 Y C 1.554 177.426 175.900 -0.047 0.000 1.213 146 Y CA 1.070 59.176 58.100 0.009 0.000 1.391 146 Y CB 0.911 39.350 38.460 -0.035 0.000 1.293 146 Y HN 0.947 nan 8.280 nan 0.000 0.557 147 T N -2.941 111.702 114.554 0.148 0.000 2.940 147 T HA 0.267 4.617 4.350 0.000 0.000 0.288 147 T C 0.845 175.665 174.700 0.199 0.000 1.033 147 T CA -0.340 61.827 62.100 0.111 0.000 1.033 147 T CB 1.281 70.179 68.868 0.049 0.000 1.079 147 T HN 0.686 nan 8.240 nan 0.000 0.496 148 T N -1.313 113.303 114.554 0.102 0.000 3.160 148 T HA 0.080 4.430 4.350 0.000 0.000 0.257 148 T C 0.342 175.084 174.700 0.070 0.000 1.147 148 T CA 0.037 62.178 62.100 0.070 0.000 1.064 148 T CB -0.446 68.437 68.868 0.024 0.000 0.949 148 T HN 0.686 nan 8.240 nan 0.000 0.526 149 D N 2.100 122.573 120.400 0.122 0.000 2.313 149 D HA 0.275 4.915 4.640 0.000 0.000 0.239 149 D C -1.831 174.577 176.300 0.180 0.000 1.142 149 D CA -2.813 51.248 54.000 0.102 0.000 0.847 149 D CB 1.890 42.734 40.800 0.074 0.000 1.082 149 D HN -0.044 nan 8.370 nan 0.000 0.480 150 P HA -0.130 nan 4.420 nan 0.000 0.218 150 P C 0.621 178.019 177.300 0.162 0.000 1.146 150 P CA 0.953 64.056 63.100 0.006 0.000 0.813 150 P CB 0.394 32.071 31.700 -0.037 0.000 0.778 151 E N -1.049 119.228 120.200 0.128 0.000 2.442 151 E HA 0.017 4.368 4.350 0.000 0.000 0.195 151 E C 0.599 177.254 176.600 0.093 0.000 1.030 151 E CA 0.592 57.052 56.400 0.101 0.000 0.869 151 E CB -0.014 29.716 29.700 0.050 0.000 0.857 151 E HN 0.124 nan 8.360 nan 0.000 0.505 152 K N 1.029 121.492 120.400 0.106 0.000 2.521 152 K HA 0.209 4.529 4.320 0.000 0.000 0.248 152 K C 0.646 177.162 176.600 -0.139 0.000 0.978 152 K CA -0.328 55.953 56.287 -0.009 0.000 0.947 152 K CB 1.002 33.484 32.500 -0.031 0.000 1.165 152 K HN -0.226 nan 8.250 nan 0.000 0.445 153 R N 2.643 122.974 120.500 -0.282 0.000 2.083 153 R HA -0.124 4.216 4.340 0.000 0.000 0.237 153 R C -0.119 176.062 176.300 -0.199 0.000 1.137 153 R CA 1.860 57.570 56.100 -0.650 0.000 0.951 153 R CB -0.022 30.162 30.300 -0.193 0.000 0.851 153 R HN 0.644 nan 8.270 nan 0.000 0.434 154 Y N -2.299 117.845 120.300 -0.260 0.000 2.670 154 Y HA 0.641 5.191 4.550 0.000 0.000 0.334 154 Y C -1.845 173.893 175.900 -0.269 0.000 1.185 154 Y CA -2.027 55.924 58.100 -0.248 0.000 1.053 154 Y CB 1.328 39.520 38.460 -0.447 0.000 1.298 154 Y HN -0.080 nan 8.280 nan 0.000 0.459 155 D N -0.189 119.852 120.400 -0.598 0.000 2.648 155 D HA 0.297 4.937 4.640 0.000 0.000 0.244 155 D C -1.782 174.274 176.300 -0.406 0.000 1.244 155 D CA -0.608 52.962 54.000 -0.716 0.000 0.772 155 D CB 1.552 42.145 40.800 -0.344 0.000 1.379 155 D HN 0.503 nan 8.370 nan 0.000 0.428 156 Y N 0.057 120.323 120.300 -0.055 0.000 2.379 156 Y HA 0.303 4.854 4.550 0.000 0.000 0.337 156 Y C 0.913 176.837 175.900 0.040 0.000 1.238 156 Y CA -0.169 57.980 58.100 0.081 0.000 1.405 156 Y CB 0.553 39.033 38.460 0.033 0.000 1.310 156 Y HN 0.217 nan 8.280 nan 0.000 0.569 157 c N 0.983 119.700 118.600 0.196 0.000 2.401 157 c HA 0.362 4.932 4.570 0.000 0.000 0.356 157 c C -0.184 173.934 174.090 0.047 0.000 1.192 157 c CA -1.081 55.300 56.329 0.086 0.000 2.028 157 c CB 1.295 43.839 42.510 0.056 0.000 2.344 157 c HN 0.737 nan 8.230 nan 0.000 0.525 158 D N 0.923 121.334 120.400 0.018 0.000 2.412 158 D HA 0.629 5.269 4.640 0.000 0.000 0.224 158 D C -0.843 175.439 176.300 -0.030 0.000 1.093 158 D CA 0.153 54.150 54.000 -0.005 0.000 0.850 158 D CB 0.365 41.167 40.800 0.005 0.000 1.046 158 D HN 0.343 nan 8.370 nan 0.000 0.507 159 I N 3.075 123.602 120.570 -0.071 0.000 2.545 159 I HA 0.225 4.396 4.170 0.000 0.000 0.292 159 I C -0.590 175.486 176.117 -0.069 0.000 1.040 159 I CA -1.357 59.879 61.300 -0.105 0.000 1.068 159 I CB 1.957 39.775 38.000 -0.303 0.000 1.251 159 I HN 0.220 nan 8.210 nan 0.000 0.424 160 L N 5.370 126.577 121.223 -0.027 0.000 2.584 160 L HA 0.040 4.380 4.340 0.000 0.000 0.272 160 L C 0.393 177.260 176.870 -0.005 0.000 1.195 160 L CA 0.529 55.367 54.840 -0.003 0.000 0.920 160 L CB 0.129 42.201 42.059 0.022 0.000 1.173 160 L HN 0.588 nan 8.230 nan 0.000 0.489 161 E N 4.237 124.437 120.200 0.000 0.000 2.338 161 E HA 0.183 4.533 4.350 0.000 0.000 0.272 161 E C -0.699 175.921 176.600 0.032 0.000 1.029 161 E CA -0.353 56.053 56.400 0.010 0.000 0.872 161 E CB 0.546 30.256 29.700 0.017 0.000 1.015 161 E HN 0.770 nan 8.360 nan 0.000 0.417 162 c N 4.614 123.229 118.600 0.024 0.000 2.653 162 c HA 0.119 4.689 4.570 0.000 0.000 0.421 162 c C 0.169 174.269 174.090 0.017 0.000 1.334 162 c CA -0.193 56.144 56.329 0.013 0.000 1.885 162 c CB -0.602 41.906 42.510 -0.003 0.000 2.645 162 c HN 0.703 nan 8.230 nan 0.000 0.601 163 E N 1.678 121.882 120.200 0.007 0.000 2.103 163 E HA 0.160 4.510 4.350 0.000 0.000 0.254 163 E C 0.070 176.645 176.600 -0.042 0.000 0.940 163 E CA 0.013 56.429 56.400 0.027 0.000 0.771 163 E CB 0.967 30.727 29.700 0.101 0.000 1.153 163 E HN 0.658 nan 8.360 nan 0.000 0.428 164 E N 1.442 121.617 120.200 -0.042 0.000 2.228 164 E HA -0.041 4.309 4.350 0.000 0.000 0.197 164 E C 1.253 177.858 176.600 0.009 0.000 0.909 164 E CA 0.202 56.548 56.400 -0.089 0.000 0.911 164 E CB 0.503 30.146 29.700 -0.096 0.000 0.887 164 E HN 0.225 nan 8.360 nan 0.000 0.481 165 E N -0.074 120.134 120.200 0.013 0.000 2.107 165 E HA -0.046 4.304 4.350 0.000 0.000 0.191 165 E C 0.944 177.567 176.600 0.039 0.000 0.982 165 E CA 0.833 57.244 56.400 0.018 0.000 0.809 165 E CB 0.020 29.714 29.700 -0.010 0.000 0.756 165 E HN 0.341 nan 8.360 nan 0.000 0.459 166 c N -1.089 117.529 118.600 0.029 0.000 3.318 166 c HA 0.829 5.399 4.570 0.000 0.000 0.329 166 c C -0.075 174.009 174.090 -0.010 0.000 1.449 166 c CA -1.313 54.997 56.329 -0.032 0.000 1.397 166 c CB 0.989 43.432 42.510 -0.111 0.000 1.810 166 c HN 0.256 nan 8.230 nan 0.000 0.449 167 M N 0.266 119.792 119.600 -0.122 0.000 2.716 167 M HA 0.706 5.186 4.480 0.000 0.000 0.307 167 M C -1.239 174.945 176.300 -0.195 0.000 1.223 167 M CA -0.211 55.044 55.300 -0.076 0.000 0.871 167 M CB 1.617 34.149 32.600 -0.114 0.000 1.739 167 M HN 0.875 nan 8.290 nan 0.000 0.475 168 H N -0.663 118.421 119.070 0.023 0.000 2.616 168 H HA 0.602 5.158 4.556 0.000 0.000 0.353 168 H C 0.313 175.641 175.328 -0.000 0.000 1.170 168 H CA 0.018 56.070 56.048 0.006 0.000 1.212 168 H CB 1.540 31.311 29.762 0.014 0.000 1.653 168 H HN 1.096 nan 8.280 nan 0.000 0.537 169 c N 0.130 118.818 118.600 0.148 0.000 0.181 169 c HA -0.304 4.266 4.570 0.000 0.000 0.017 169 c C 1.924 176.021 174.090 0.013 0.000 0.173 169 c CA 1.197 57.571 56.329 0.075 0.000 0.500 169 c CB -1.807 40.756 42.510 0.089 0.000 3.212 169 c HN 0.961 nan 8.230 nan 0.000 1.118 170 S N 1.439 117.151 115.700 0.019 0.000 2.601 170 S HA 0.480 4.950 4.470 0.000 0.000 0.244 170 S C 0.889 175.487 174.600 -0.004 0.000 1.001 170 S CA 1.234 59.405 58.200 -0.048 0.000 0.984 170 S CB 0.256 63.404 63.200 -0.087 0.000 0.842 170 S HN 2.821 nan 8.310 nan 0.000 0.474 171 G N 1.494 110.312 108.800 0.029 0.000 2.176 171 G HA2 -0.284 3.677 3.960 0.000 0.000 0.252 171 G HA3 -0.284 3.677 3.960 0.000 0.000 0.252 171 G C 0.328 175.292 174.900 0.107 0.000 1.024 171 G CA 0.402 45.543 45.100 0.069 0.000 0.755 171 G HN 0.583 nan 8.290 nan 0.000 0.507 172 E N 0.161 120.415 120.200 0.090 0.000 2.268 172 E HA -0.004 4.347 4.350 0.000 0.000 0.195 172 E C 1.796 178.437 176.600 0.068 0.000 0.995 172 E CA 1.148 57.593 56.400 0.075 0.000 0.836 172 E CB -0.013 29.730 29.700 0.072 0.000 0.763 172 E HN 0.521 nan 8.360 nan 0.000 0.491 173 N N -0.122 118.634 118.700 0.092 0.000 2.282 173 N HA -0.004 4.737 4.740 0.000 0.000 0.240 173 N C -0.845 174.723 175.510 0.096 0.000 1.182 173 N CA -0.229 52.866 53.050 0.075 0.000 0.874 173 N CB 0.286 38.817 38.487 0.073 0.000 1.126 173 N HN 0.143 nan 8.380 nan 0.000 0.516 174 Y N 1.768 122.063 120.300 -0.008 0.000 2.526 174 Y HA 0.067 4.617 4.550 0.000 0.000 0.330 174 Y C 0.440 176.323 175.900 -0.028 0.000 1.156 174 Y CA 0.180 58.267 58.100 -0.022 0.000 1.419 174 Y CB 0.633 39.076 38.460 -0.030 0.000 1.250 174 Y HN -0.083 nan 8.280 nan 0.000 0.540 175 D N 3.687 123.689 120.400 -0.662 0.000 2.673 175 D HA 0.238 4.879 4.640 0.000 0.000 0.278 175 D C 0.429 176.314 176.300 -0.693 0.000 1.393 175 D CA 0.206 53.884 54.000 -0.537 0.000 0.805 175 D CB -0.203 40.459 40.800 -0.230 0.000 1.110 175 D HN 0.771 nan 8.370 nan 0.000 0.476 176 G N -0.076 107.925 108.800 -1.331 0.000 2.535 176 G HA2 0.219 4.179 3.960 0.000 0.000 0.282 176 G HA3 0.219 4.179 3.960 0.000 0.000 0.282 176 G C 0.560 175.023 174.900 -0.728 0.000 1.350 176 G CA -0.420 44.205 45.100 -0.792 0.000 1.039 176 G HN 0.122 nan 8.290 nan 0.000 0.509 177 K N -0.824 119.239 120.400 -0.563 0.000 2.373 177 K HA 0.253 4.573 4.320 0.000 0.000 0.202 177 K C 0.300 176.731 176.600 -0.282 0.000 1.025 177 K CA -0.206 55.558 56.287 -0.872 0.000 1.115 177 K CB 0.511 32.604 32.500 -0.679 0.000 0.858 177 K HN 0.296 nan 8.250 nan 0.000 0.525 178 I N 2.423 122.990 120.570 -0.005 0.000 2.668 178 I HA -0.128 4.042 4.170 0.000 0.000 0.285 178 I C 0.860 177.076 176.117 0.165 0.000 1.168 178 I CA 0.596 61.953 61.300 0.094 0.000 1.424 178 I CB 0.619 38.689 38.000 0.116 0.000 1.377 178 I HN 0.129 nan 8.210 nan 0.000 0.560 179 S N 5.059 120.848 115.700 0.149 0.000 2.843 179 S HA 0.374 4.845 4.470 0.000 0.000 0.249 179 S C -0.095 174.552 174.600 0.078 0.000 1.047 179 S CA -0.774 57.522 58.200 0.160 0.000 1.042 179 S CB 0.085 63.415 63.200 0.216 0.000 0.936 179 S HN 0.570 nan 8.310 nan 0.000 0.531 180 K N 1.748 122.182 120.400 0.058 0.000 2.375 180 K HA 0.544 4.865 4.320 0.000 0.000 0.249 180 K C -0.123 176.490 176.600 0.022 0.000 0.942 180 K CA -0.544 55.762 56.287 0.030 0.000 0.806 180 K CB 2.123 34.637 32.500 0.022 0.000 1.227 180 K HN 0.396 nan 8.250 nan 0.000 0.430 181 T N -1.248 113.312 114.554 0.011 0.000 2.810 181 T HA 0.144 4.494 4.350 0.000 0.000 0.277 181 T C 1.637 176.327 174.700 -0.016 0.000 0.973 181 T CA -0.719 61.383 62.100 0.003 0.000 0.949 181 T CB 0.456 69.320 68.868 -0.008 0.000 1.075 181 T HN 0.322 nan 8.240 nan 0.000 0.537 182 M N 1.361 120.942 119.600 -0.030 0.000 2.088 182 M HA -0.114 4.366 4.480 0.000 0.000 0.256 182 M C 2.503 178.778 176.300 -0.041 0.000 1.071 182 M CA 2.464 57.739 55.300 -0.042 0.000 1.097 182 M CB -2.101 30.463 32.600 -0.060 0.000 1.315 182 M HN 0.940 nan 8.290 nan 0.000 0.406 183 S N -1.020 114.651 115.700 -0.048 0.000 2.607 183 S HA 0.256 4.726 4.470 0.000 0.000 0.224 183 S C 1.405 175.988 174.600 -0.028 0.000 0.969 183 S CA 0.666 58.840 58.200 -0.043 0.000 0.927 183 S CB -0.561 62.607 63.200 -0.054 0.000 0.772 183 S HN 0.750 nan 8.310 nan 0.000 0.533 184 G N 0.469 109.257 108.800 -0.021 0.000 2.141 184 G HA2 -0.192 3.769 3.960 0.000 0.000 0.231 184 G HA3 -0.192 3.769 3.960 0.000 0.000 0.231 184 G C -0.152 174.745 174.900 -0.004 0.000 0.984 184 G CA 0.034 45.127 45.100 -0.011 0.000 0.660 184 G HN 0.530 nan 8.290 nan 0.000 0.525 185 L N 0.269 121.489 121.223 -0.005 0.000 2.395 185 L HA 0.615 4.955 4.340 0.000 0.000 0.269 185 L C 0.793 177.671 176.870 0.012 0.000 1.133 185 L CA -0.897 53.947 54.840 0.005 0.000 0.812 185 L CB 0.992 43.055 42.059 0.006 0.000 1.125 185 L HN 0.161 nan 8.230 nan 0.000 0.452 186 E N 1.076 121.286 120.200 0.017 0.000 2.338 186 E HA 0.143 4.494 4.350 0.000 0.000 0.272 186 E C -1.076 175.530 176.600 0.011 0.000 1.029 186 E CA -0.329 56.081 56.400 0.017 0.000 0.872 186 E CB 0.840 30.549 29.700 0.016 0.000 1.015 186 E HN 0.486 nan 8.360 nan 0.000 0.417 187 c N 4.440 123.036 118.600 -0.006 0.000 2.644 187 c HA 0.152 4.722 4.570 0.000 0.000 0.417 187 c C 0.484 174.529 174.090 -0.075 0.000 1.304 187 c CA -0.373 55.924 56.329 -0.054 0.000 2.035 187 c CB -0.008 42.442 42.510 -0.100 0.000 2.673 187 c HN 0.721 nan 8.230 nan 0.000 0.602 188 Q N 1.934 121.688 119.800 -0.075 0.000 2.340 188 Q HA 0.479 4.819 4.340 0.000 0.000 0.249 188 Q C -0.022 175.848 176.000 -0.216 0.000 0.957 188 Q CA -0.382 55.385 55.803 -0.060 0.000 0.882 188 Q CB 0.816 29.595 28.738 0.068 0.000 1.235 188 Q HN 0.889 nan 8.270 nan 0.000 0.439 189 A N 2.964 125.705 122.820 -0.132 0.000 2.425 189 A HA 0.047 4.367 4.320 0.000 0.000 0.249 189 A C -0.065 177.481 177.584 -0.063 0.000 1.084 189 A CA -0.363 51.591 52.037 -0.138 0.000 0.781 189 A CB -0.040 18.941 19.000 -0.033 0.000 1.019 189 A HN 1.074 nan 8.150 nan 0.000 0.490 190 W N 0.250 121.595 121.300 0.075 0.000 2.374 190 W HA -0.109 4.551 4.660 0.000 0.000 0.288 190 W C 0.996 177.666 176.519 0.253 0.000 1.218 190 W CA 1.016 58.462 57.345 0.168 0.000 1.245 190 W CB 0.141 29.659 29.460 0.097 0.000 1.126 190 W HN 0.650 nan 8.180 nan 0.000 0.545 191 D N -0.358 120.239 120.400 0.329 0.000 2.328 191 D HA 0.012 4.652 4.640 0.000 0.000 0.226 191 D C 0.203 176.582 176.300 0.131 0.000 1.066 191 D CA 0.572 54.693 54.000 0.201 0.000 0.861 191 D CB 0.211 41.087 40.800 0.126 0.000 0.912 191 D HN -0.097 nan 8.370 nan 0.000 0.521 192 S N -0.016 115.775 115.700 0.153 0.000 2.501 192 S HA 0.224 4.694 4.470 0.000 0.000 0.301 192 S C 0.527 175.193 174.600 0.109 0.000 1.096 192 S CA -0.513 57.741 58.200 0.089 0.000 1.063 192 S CB 1.607 64.841 63.200 0.057 0.000 1.042 192 S HN -0.143 nan 8.310 nan 0.000 0.494 193 Q N 1.773 121.578 119.800 0.010 0.000 2.198 193 Q HA 0.291 4.632 4.340 0.000 0.000 0.209 193 Q C -0.301 175.687 176.000 -0.020 0.000 0.848 193 Q CA 0.055 55.827 55.803 -0.051 0.000 0.974 193 Q CB 0.931 29.608 28.738 -0.102 0.000 1.115 193 Q HN 0.495 nan 8.270 nan 0.000 0.494 194 S N 1.131 116.826 115.700 -0.009 0.000 2.521 194 S HA 0.451 4.921 4.470 0.000 0.000 0.295 194 S C -2.111 172.453 174.600 -0.061 0.000 1.098 194 S CA -1.531 56.639 58.200 -0.050 0.000 0.999 194 S CB 1.474 64.649 63.200 -0.042 0.000 1.034 194 S HN -0.091 nan 8.310 nan 0.000 0.483 195 P HA 0.087 nan 4.420 nan 0.000 0.236 195 P C -0.463 176.579 177.300 -0.431 0.000 1.177 195 P CA 0.416 63.324 63.100 -0.321 0.000 0.773 195 P CB -0.019 31.433 31.700 -0.413 0.000 0.878 196 H N 0.534 119.628 119.070 0.040 0.000 2.476 196 H HA 0.521 5.077 4.556 0.000 0.000 0.328 196 H C 0.110 175.428 175.328 -0.018 0.000 1.073 196 H CA -0.956 55.109 56.048 0.028 0.000 1.229 196 H CB 1.731 31.534 29.762 0.069 0.000 1.432 196 H HN 0.000 nan 8.280 nan 0.000 0.477 197 A N 4.640 127.503 122.820 0.072 0.000 2.363 197 A HA 0.410 4.730 4.320 0.000 0.000 0.270 197 A C 0.038 177.613 177.584 -0.015 0.000 1.121 197 A CA -0.259 51.769 52.037 -0.015 0.000 0.800 197 A CB 0.282 19.275 19.000 -0.011 0.000 1.052 197 A HN 0.985 nan 8.150 nan 0.000 0.493 198 H N -0.848 118.146 119.070 -0.126 0.000 2.918 198 H HA 0.548 5.104 4.556 0.000 0.000 0.303 198 H C 0.190 175.547 175.328 0.048 0.000 1.380 198 H CA -0.160 55.833 56.048 -0.092 0.000 1.134 198 H CB 1.254 30.740 29.762 -0.460 0.000 1.842 198 H HN 0.623 nan 8.280 nan 0.000 0.533 199 G N -0.343 108.619 108.800 0.270 0.000 3.192 199 G HA2 0.074 4.034 3.960 0.000 0.000 0.239 199 G HA3 0.074 4.034 3.960 0.000 0.000 0.239 199 G C -0.593 174.471 174.900 0.273 0.000 1.084 199 G CA -0.192 44.998 45.100 0.150 0.000 0.784 199 G HN 0.394 nan 8.290 nan 0.000 0.540 200 Y N 1.521 122.267 120.300 0.743 0.000 2.971 200 Y HA 0.368 4.918 4.550 0.001 0.000 0.384 200 Y C 0.695 176.966 175.900 0.618 0.000 1.166 200 Y CA -0.741 57.746 58.100 0.646 0.000 1.973 200 Y CB -0.526 38.328 38.460 0.657 0.000 2.082 200 Y HN 0.010 nan 8.280 nan 0.000 0.420 201 I N 3.072 123.952 120.570 0.517 0.000 2.436 201 I HA 0.051 4.221 4.170 0.000 0.000 0.289 201 I C -1.369 174.913 176.117 0.275 0.000 1.083 201 I CA -1.704 59.783 61.300 0.312 0.000 1.372 201 I CB 1.071 39.141 38.000 0.117 0.000 1.408 201 I HN 0.197 nan 8.210 nan 0.000 0.516 202 P HA -0.250 nan 4.420 nan 0.000 0.218 202 P C 1.487 178.835 177.300 0.081 0.000 1.154 202 P CA 1.521 64.710 63.100 0.147 0.000 0.872 202 P CB 0.092 31.864 31.700 0.120 0.000 0.790 203 S N -1.545 114.181 115.700 0.043 0.000 2.481 203 S HA -0.058 4.412 4.470 0.000 0.000 0.231 203 S C 1.874 176.424 174.600 -0.083 0.000 0.996 203 S CA 0.822 59.015 58.200 -0.012 0.000 0.942 203 S CB -0.632 62.561 63.200 -0.013 0.000 0.768 203 S HN 0.111 nan 8.310 nan 0.000 0.520 204 K N 0.223 120.538 120.400 -0.141 0.000 2.262 204 K HA 0.248 4.568 4.320 0.000 0.000 0.200 204 K C -0.472 175.701 176.600 -0.711 0.000 1.049 204 K CA 0.491 56.536 56.287 -0.404 0.000 0.979 204 K CB 0.097 32.331 32.500 -0.445 0.000 0.773 204 K HN 0.446 nan 8.250 nan 0.000 0.474 205 F N 1.116 121.073 119.950 0.011 0.000 2.542 205 F HA 0.279 4.806 4.527 0.000 0.000 0.323 205 F C -1.870 173.921 175.800 -0.015 0.000 1.411 205 F CA -1.859 56.142 58.000 0.003 0.000 1.124 205 F CB 1.614 40.625 39.000 0.018 0.000 1.331 205 F HN -0.021 nan 8.300 nan 0.000 0.560 206 P HA -0.179 nan 4.420 nan 0.000 0.225 206 P C 0.613 177.932 177.300 0.032 0.000 1.148 206 P CA 1.392 64.512 63.100 0.033 0.000 0.779 206 P CB 0.221 31.921 31.700 0.001 0.000 0.780 207 N N -0.853 117.880 118.700 0.055 0.000 2.270 207 N HA 0.008 4.748 4.740 0.000 0.000 0.198 207 N C 1.029 176.554 175.510 0.024 0.000 1.117 207 N CA 0.017 53.088 53.050 0.035 0.000 0.845 207 N CB -0.126 38.388 38.487 0.044 0.000 0.980 207 N HN -0.012 nan 8.380 nan 0.000 0.486 208 K N 1.037 121.452 120.400 0.025 0.000 2.404 208 K HA 0.100 4.420 4.320 0.000 0.000 0.194 208 K C -0.225 176.303 176.600 -0.120 0.000 1.023 208 K CA -0.140 56.121 56.287 -0.042 0.000 1.094 208 K CB -0.430 32.039 32.500 -0.052 0.000 0.841 208 K HN 0.294 nan 8.250 nan 0.000 0.523 209 N N 0.805 119.453 118.700 -0.088 0.000 2.735 209 N HA -0.173 4.568 4.740 0.000 0.000 0.248 209 N C -0.936 174.465 175.510 -0.182 0.000 1.083 209 N CA 0.031 53.022 53.050 -0.098 0.000 0.703 209 N CB -1.286 37.152 38.487 -0.081 0.000 1.005 209 N HN 0.131 nan 8.380 nan 0.000 0.550 210 L N 0.667 121.730 121.223 -0.267 0.000 2.376 210 L HA 0.115 4.455 4.340 0.000 0.000 0.250 210 L C 0.447 177.227 176.870 -0.150 0.000 1.335 210 L CA 0.441 54.960 54.840 -0.536 0.000 1.214 210 L CB -0.288 41.422 42.059 -0.581 0.000 1.395 210 L HN 0.079 nan 8.230 nan 0.000 0.424 211 K N 2.413 122.800 120.400 -0.023 0.000 2.130 211 K HA 0.379 4.699 4.320 0.000 0.000 0.268 211 K C 0.213 176.746 176.600 -0.112 0.000 0.983 211 K CA -0.955 55.338 56.287 0.010 0.000 0.893 211 K CB 1.484 34.008 32.500 0.041 0.000 1.066 211 K HN 0.138 nan 8.250 nan 0.000 0.450 212 K N 1.118 121.414 120.400 -0.174 0.000 1.770 212 K HA -0.338 3.982 4.320 0.000 0.000 0.116 212 K C 0.299 176.784 176.600 -0.192 0.000 1.151 212 K CA 2.389 58.493 56.287 -0.304 0.000 0.383 212 K CB -1.133 30.916 32.500 -0.753 0.000 0.607 212 K HN 1.109 nan 8.250 nan 0.000 0.907 213 N N -0.336 118.149 118.700 -0.358 0.000 2.553 213 N HA 0.179 4.920 4.740 0.000 0.000 0.298 213 N C -0.929 174.568 175.510 -0.021 0.000 1.596 213 N CA -0.514 52.400 53.050 -0.226 0.000 0.910 213 N CB 0.260 38.645 38.487 -0.171 0.000 1.336 213 N HN 0.166 nan 8.380 nan 0.000 0.497 214 Y N 0.651 121.057 120.300 0.176 0.000 2.319 214 Y HA 0.262 4.812 4.550 0.000 0.000 0.328 214 Y C 1.062 177.121 175.900 0.265 0.000 1.133 214 Y CA -2.102 56.102 58.100 0.174 0.000 1.265 214 Y CB 0.434 38.965 38.460 0.118 0.000 1.218 214 Y HN 0.195 nan 8.280 nan 0.000 0.508 215 c N 5.669 124.485 118.600 0.359 0.000 2.642 215 c HA 0.344 4.914 4.570 0.000 0.000 0.420 215 c C 0.657 174.909 174.090 0.269 0.000 1.349 215 c CA -0.496 55.980 56.329 0.245 0.000 1.821 215 c CB -0.988 41.627 42.510 0.176 0.000 2.637 215 c HN 0.628 nan 8.230 nan 0.000 0.605 216 R N 2.153 122.686 120.500 0.054 0.000 2.799 216 R HA 0.364 4.704 4.340 0.000 0.000 0.270 216 R C -1.000 175.120 176.300 -0.300 0.000 1.010 216 R CA -0.687 55.353 56.100 -0.100 0.000 0.916 216 R CB 1.398 31.495 30.300 -0.338 0.000 1.228 216 R HN 0.640 nan 8.270 nan 0.000 0.469 217 N N 2.238 120.870 118.700 -0.114 0.000 2.844 217 N HA 0.215 4.956 4.740 0.000 0.000 0.268 217 N C -1.762 173.742 175.510 -0.010 0.000 1.574 217 N CA -1.790 51.274 53.050 0.023 0.000 0.838 217 N CB 0.765 39.324 38.487 0.121 0.000 1.177 217 N HN 0.230 nan 8.380 nan 0.000 0.495 218 P HA -0.011 nan 4.420 nan 0.000 0.218 218 P C -0.463 176.835 177.300 -0.004 0.000 1.149 218 P CA 1.144 64.177 63.100 -0.111 0.000 0.817 218 P CB 0.550 32.111 31.700 -0.232 0.000 0.785 219 D N -1.037 119.413 120.400 0.082 0.000 2.527 219 D HA 0.210 4.850 4.640 0.000 0.000 0.242 219 D C -0.751 175.602 176.300 0.089 0.000 1.285 219 D CA -0.502 53.545 54.000 0.078 0.000 0.886 219 D CB -0.033 40.803 40.800 0.061 0.000 1.402 219 D HN -0.200 nan 8.370 nan 0.000 0.528 220 R N 0.738 121.295 120.500 0.096 0.000 3.261 220 R HA -0.159 4.181 4.340 0.000 0.000 0.257 220 R C -0.014 176.341 176.300 0.092 0.000 1.014 220 R CA 0.558 56.720 56.100 0.105 0.000 0.681 220 R CB -0.981 29.365 30.300 0.076 0.000 1.155 220 R HN 0.357 nan 8.270 nan 0.000 0.424 221 E N 0.175 120.435 120.200 0.099 0.000 2.284 221 E HA 0.296 4.646 4.350 0.000 0.000 0.255 221 E C 1.317 177.979 176.600 0.103 0.000 1.052 221 E CA -0.768 55.657 56.400 0.041 0.000 0.904 221 E CB 0.663 30.325 29.700 -0.063 0.000 1.217 221 E HN 0.179 nan 8.360 nan 0.000 0.438 222 L N 0.126 121.390 121.223 0.068 0.000 2.201 222 L HA -0.055 4.286 4.340 0.000 0.000 0.212 222 L C 1.203 178.009 176.870 -0.106 0.000 1.105 222 L CA 1.107 55.914 54.840 -0.055 0.000 0.775 222 L CB -0.181 41.852 42.059 -0.043 0.000 0.913 222 L HN 0.400 nan 8.230 nan 0.000 0.440 223 R N -2.563 117.956 120.500 0.030 0.000 2.789 223 R HA 0.384 4.724 4.340 0.000 0.000 0.279 223 R C -3.063 173.331 176.300 0.157 0.000 1.010 223 R CA -1.560 54.551 56.100 0.019 0.000 0.855 223 R CB 0.188 30.457 30.300 -0.053 0.000 1.312 223 R HN -0.402 nan 8.270 nan 0.000 0.479 224 P HA 0.066 nan 4.420 nan 0.000 0.268 224 P C -0.958 176.472 177.300 0.217 0.000 1.205 224 P CA 0.021 63.184 63.100 0.104 0.000 0.771 224 P CB 0.268 31.971 31.700 0.004 0.000 0.858 225 W N 1.745 123.102 121.300 0.095 0.000 3.018 225 W HA 0.664 5.325 4.660 0.000 0.000 0.382 225 W C -1.617 174.960 176.519 0.098 0.000 1.161 225 W CA -0.934 56.474 57.345 0.105 0.000 1.144 225 W CB 0.397 29.964 29.460 0.179 0.000 1.499 225 W HN 0.623 nan 8.180 nan 0.000 0.596 226 c N -1.174 117.537 118.600 0.184 0.000 3.307 226 c HA 0.697 5.267 4.570 0.000 0.000 0.333 226 c C -0.674 173.361 174.090 -0.093 0.000 1.291 226 c CA -0.958 55.156 56.329 -0.360 0.000 1.273 226 c CB 0.742 43.024 42.510 -0.379 0.000 1.580 226 c HN 0.525 nan 8.230 nan 0.000 0.481 227 F N 2.069 121.912 119.950 -0.178 0.000 2.450 227 F HA 0.541 5.068 4.527 0.000 0.000 0.339 227 F C 1.493 177.279 175.800 -0.023 0.000 1.146 227 F CA 1.038 59.041 58.000 0.006 0.000 1.267 227 F CB 1.105 40.036 39.000 -0.114 0.000 1.178 227 F HN 0.941 nan 8.300 nan 0.000 0.585 228 T N -2.668 112.025 114.554 0.232 0.000 2.950 228 T HA 0.324 4.675 4.350 0.000 0.000 0.288 228 T C 0.889 175.743 174.700 0.257 0.000 1.035 228 T CA -0.110 62.090 62.100 0.168 0.000 1.028 228 T CB 1.450 70.376 68.868 0.097 0.000 1.109 228 T HN 0.679 nan 8.240 nan 0.000 0.514 229 T N -1.541 113.095 114.554 0.135 0.000 3.118 229 T HA 0.079 4.429 4.350 0.000 0.000 0.260 229 T C 0.428 175.187 174.700 0.098 0.000 1.139 229 T CA 0.182 62.339 62.100 0.095 0.000 1.085 229 T CB -0.384 68.508 68.868 0.040 0.000 0.934 229 T HN 0.657 nan 8.240 nan 0.000 0.518 230 D N 2.400 122.889 120.400 0.149 0.000 2.295 230 D HA 0.262 4.902 4.640 0.000 0.000 0.248 230 D C -1.826 174.617 176.300 0.237 0.000 1.154 230 D CA -2.707 51.370 54.000 0.129 0.000 0.857 230 D CB 1.862 42.715 40.800 0.088 0.000 1.117 230 D HN -0.016 nan 8.370 nan 0.000 0.468 231 P HA -0.054 nan 4.420 nan 0.000 0.221 231 P C 0.112 177.561 177.300 0.249 0.000 1.145 231 P CA 1.036 64.208 63.100 0.120 0.000 0.795 231 P CB 0.162 31.870 31.700 0.014 0.000 0.775 232 N N -1.200 117.592 118.700 0.153 0.000 2.383 232 N HA 0.011 4.752 4.740 0.000 0.000 0.192 232 N C 0.326 175.878 175.510 0.070 0.000 1.141 232 N CA 0.124 53.234 53.050 0.100 0.000 0.851 232 N CB -0.019 38.499 38.487 0.052 0.000 0.976 232 N HN -0.039 nan 8.380 nan 0.000 0.465 233 K N 0.794 121.248 120.400 0.090 0.000 2.716 233 K HA 0.202 4.522 4.320 0.000 0.000 0.249 233 K C 0.386 176.918 176.600 -0.113 0.000 1.004 233 K CA -0.654 55.617 56.287 -0.027 0.000 0.968 233 K CB 0.747 33.221 32.500 -0.042 0.000 1.214 233 K HN -0.157 nan 8.250 nan 0.000 0.476 234 R N 3.718 124.099 120.500 -0.199 0.000 2.083 234 R HA -0.023 4.318 4.340 0.000 0.000 0.237 234 R C -0.142 176.123 176.300 -0.058 0.000 1.137 234 R CA 1.741 57.571 56.100 -0.450 0.000 0.951 234 R CB 0.031 30.350 30.300 0.032 0.000 0.851 234 R HN 0.680 nan 8.270 nan 0.000 0.434 235 W N -1.268 119.930 121.300 -0.171 0.000 3.074 235 W HA 0.598 5.258 4.660 0.000 0.000 0.332 235 W C -1.905 174.545 176.519 -0.116 0.000 1.253 235 W CA -0.949 56.300 57.345 -0.159 0.000 1.180 235 W CB 0.742 29.987 29.460 -0.359 0.000 1.445 235 W HN 0.061 nan 8.180 nan 0.000 0.573 236 E N 1.056 121.217 120.200 -0.064 0.000 2.390 236 E HA 0.448 4.798 4.350 0.000 0.000 0.280 236 E C -1.467 175.172 176.600 0.064 0.000 0.992 236 E CA -0.745 55.464 56.400 -0.318 0.000 0.790 236 E CB 2.534 32.092 29.700 -0.237 0.000 1.248 236 E HN 0.502 nan 8.360 nan 0.000 0.447 237 L N 1.509 122.727 121.223 -0.008 0.000 2.464 237 L HA 0.323 4.663 4.340 0.000 0.000 0.264 237 L C -0.168 176.748 176.870 0.077 0.000 1.199 237 L CA -0.510 54.424 54.840 0.156 0.000 0.818 237 L CB 0.509 42.615 42.059 0.078 0.000 1.102 237 L HN 0.560 nan 8.230 nan 0.000 0.473 238 c N 0.197 118.848 118.600 0.084 0.000 2.470 238 c HA 0.284 4.854 4.570 0.000 0.000 0.341 238 c C 0.118 174.187 174.090 -0.034 0.000 1.190 238 c CA -0.702 55.639 56.329 0.020 0.000 1.904 238 c CB 1.317 43.844 42.510 0.028 0.000 2.354 238 c HN 0.674 nan 8.230 nan 0.000 0.509 239 D N 1.967 122.337 120.400 -0.050 0.000 2.468 239 D HA 0.356 4.996 4.640 0.000 0.000 0.218 239 D C -0.447 175.786 176.300 -0.112 0.000 1.155 239 D CA -0.132 53.824 54.000 -0.073 0.000 0.924 239 D CB -0.000 40.767 40.800 -0.056 0.000 1.029 239 D HN 0.236 nan 8.370 nan 0.000 0.515 240 I N 4.443 124.908 120.570 -0.175 0.000 2.336 240 I HA 0.328 4.499 4.170 0.000 0.000 0.292 240 I C -1.961 174.029 176.117 -0.211 0.000 0.991 240 I CA -2.717 58.418 61.300 -0.275 0.000 1.227 240 I CB 0.846 38.512 38.000 -0.557 0.000 1.366 240 I HN 0.190 nan 8.210 nan 0.000 0.466 241 P HA 0.200 nan 4.420 nan 0.000 0.267 241 P C -0.508 176.708 177.300 -0.140 0.000 1.205 241 P CA -0.164 62.864 63.100 -0.120 0.000 0.765 241 P CB 0.420 32.070 31.700 -0.084 0.000 0.828 242 R N 2.221 122.650 120.500 -0.118 0.000 2.308 242 R HA 0.344 4.685 4.340 0.000 0.000 0.305 242 R C -0.354 175.871 176.300 -0.126 0.000 1.053 242 R CA -0.611 55.415 56.100 -0.123 0.000 0.957 242 R CB 0.404 30.651 30.300 -0.088 0.000 1.022 242 R HN 0.474 nan 8.270 nan 0.000 0.461 243 c N 2.370 120.847 118.600 -0.205 0.000 2.653 243 c HA 0.034 4.604 4.570 0.000 0.000 0.421 243 c C 2.158 176.198 174.090 -0.082 0.000 1.334 243 c CA -0.256 55.940 56.329 -0.221 0.000 1.885 243 c CB 0.364 42.525 42.510 -0.581 0.000 2.645 243 c HN 0.876 nan 8.230 nan 0.000 0.601 244 T N -0.807 113.726 114.554 -0.035 0.000 3.067 244 T HA 0.011 4.361 4.350 0.000 0.000 0.257 244 T C 0.833 175.557 174.700 0.041 0.000 1.105 244 T CA 0.689 62.792 62.100 0.004 0.000 1.104 244 T CB -0.446 68.419 68.868 -0.006 0.000 0.925 244 T HN 0.827 nan 8.240 nan 0.000 0.498 245 T N 0.946 115.543 114.554 0.072 0.000 2.726 245 T HA 0.430 4.780 4.350 0.000 0.000 0.294 245 T C -2.652 172.128 174.700 0.133 0.000 1.013 245 T CA -1.439 60.718 62.100 0.095 0.000 0.996 245 T CB -0.230 68.697 68.868 0.099 0.000 1.016 245 T HN 0.004 nan 8.240 nan 0.000 0.529 246 P HA 0.300 nan 4.420 nan 0.000 0.272 246 P C -2.204 175.039 177.300 -0.094 0.000 1.223 246 P CA -1.234 61.868 63.100 0.003 0.000 0.784 246 P CB -0.250 31.434 31.700 -0.026 0.000 0.923 247 P HA 0.286 nan 4.420 nan 0.000 0.276 247 P C -2.514 174.549 177.300 -0.394 0.000 1.261 247 P CA -1.631 61.163 63.100 -0.510 0.000 0.800 247 P CB -0.728 30.845 31.700 -0.212 0.000 1.066 248 P HA 0.050 nan 4.420 nan 0.000 0.265 248 P C 0.214 177.432 177.300 -0.136 0.000 1.193 248 P CA 0.301 63.273 63.100 -0.213 0.000 0.765 248 P CB 0.125 31.734 31.700 -0.152 0.000 0.823 249 S N 1.711 117.351 115.700 -0.100 0.000 2.533 249 S HA 0.134 4.604 4.470 0.000 0.000 0.282 249 S C 0.833 175.394 174.600 -0.065 0.000 1.304 249 S CA -0.034 58.119 58.200 -0.078 0.000 1.063 249 S CB -0.247 62.914 63.200 -0.064 0.000 0.881 249 S HN 0.454 nan 8.310 nan 0.000 0.493 250 S N 3.202 118.864 115.700 -0.064 0.000 2.588 250 S HA 0.574 5.044 4.470 0.000 0.000 0.245 250 S C 0.926 175.495 174.600 -0.052 0.000 1.021 250 S CA -0.084 58.086 58.200 -0.050 0.000 1.006 250 S CB -0.484 62.687 63.200 -0.049 0.000 0.830 250 S HN 1.640 nan 8.310 nan 0.000 0.468 251 G N 2.068 110.835 108.800 -0.056 0.000 2.660 251 G HA2 -0.052 3.908 3.960 0.000 0.000 0.215 251 G HA3 -0.052 3.908 3.960 0.000 0.000 0.215 251 G C -3.152 171.684 174.900 -0.107 0.000 1.345 251 G CA -0.839 44.227 45.100 -0.057 0.000 0.877 251 G HN 0.463 nan 8.290 nan 0.000 0.549 252 P HA 0.561 nan 4.420 nan 0.000 0.281 252 P C 0.120 177.077 177.300 -0.572 0.000 1.249 252 P CA 0.106 63.020 63.100 -0.310 0.000 0.810 252 P CB 1.310 32.858 31.700 -0.254 0.000 1.008 253 T N -1.283 112.902 114.554 -0.614 0.000 2.940 253 T HA 0.683 5.034 4.350 0.000 0.000 0.288 253 T C -0.991 173.241 174.700 -0.780 0.000 1.033 253 T CA -0.566 61.185 62.100 -0.582 0.000 1.033 253 T CB 0.704 69.405 68.868 -0.278 0.000 1.079 253 T HN 0.162 nan 8.240 nan 0.000 0.496 254 Y N -0.310 120.008 120.300 0.030 0.000 2.545 254 Y HA 0.441 4.991 4.550 0.000 0.000 0.348 254 Y C 0.862 176.831 175.900 0.115 0.000 1.002 254 Y CA -1.297 56.842 58.100 0.065 0.000 1.039 254 Y CB 2.167 40.680 38.460 0.088 0.000 1.271 254 Y HN 0.536 nan 8.280 nan 0.000 0.467 255 Q N 1.209 121.180 119.800 0.284 0.000 2.246 255 Q HA 0.241 4.581 4.340 0.000 0.000 0.202 255 Q C -0.264 175.951 176.000 0.359 0.000 0.883 255 Q CA 0.141 56.093 55.803 0.247 0.000 0.952 255 Q CB 0.138 28.941 28.738 0.107 0.000 1.078 255 Q HN 0.649 nan 8.270 nan 0.000 0.493 256 c N -1.979 116.816 118.600 0.324 0.000 3.171 256 c HA 0.685 5.256 4.570 0.000 0.000 0.308 256 c C -0.290 173.842 174.090 0.069 0.000 1.334 256 c CA -1.654 54.744 56.329 0.116 0.000 1.473 256 c CB 0.267 42.798 42.510 0.034 0.000 1.866 256 c HN 0.266 nan 8.230 nan 0.000 0.465 257 L N 1.887 123.061 121.223 -0.081 0.000 2.360 257 L HA 0.448 4.789 4.340 0.000 0.000 0.276 257 L C -0.045 176.802 176.870 -0.038 0.000 1.121 257 L CA 0.906 55.697 54.840 -0.082 0.000 0.845 257 L CB -0.139 41.839 42.059 -0.136 0.000 1.143 257 L HN 0.766 nan 8.230 nan 0.000 0.452 258 K N 4.810 125.224 120.400 0.023 0.000 2.579 258 K HA 0.576 4.896 4.320 0.000 0.000 0.250 258 K C 0.223 176.852 176.600 0.048 0.000 0.952 258 K CA -0.033 56.258 56.287 0.006 0.000 0.857 258 K CB 1.380 33.879 32.500 -0.000 0.000 1.123 258 K HN 0.940 nan 8.250 nan 0.000 0.433 259 G N 1.598 110.408 108.800 0.015 0.000 2.514 259 G HA2 -0.373 3.587 3.960 0.000 0.000 0.265 259 G HA3 -0.373 3.587 3.960 0.000 0.000 0.265 259 G C 0.594 175.509 174.900 0.025 0.000 1.150 259 G CA 0.417 45.532 45.100 0.025 0.000 0.959 259 G HN 0.571 nan 8.290 nan 0.000 0.556 260 T N -1.142 113.439 114.554 0.046 0.000 3.235 260 T HA 0.484 4.834 4.350 0.000 0.000 0.251 260 T C 2.150 176.904 174.700 0.090 0.000 1.060 260 T CA 1.364 63.497 62.100 0.054 0.000 0.949 260 T CB 0.002 68.908 68.868 0.063 0.000 1.020 260 T HN 2.721 nan 8.240 nan 0.000 0.564 261 G N 1.979 110.835 108.800 0.093 0.000 2.168 261 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 261 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 261 G C 0.683 175.677 174.900 0.156 0.000 0.997 261 G CA 0.466 45.648 45.100 0.136 0.000 0.708 261 G HN 0.607 nan 8.290 nan 0.000 0.520 262 E N 0.145 120.414 120.200 0.115 0.000 2.204 262 E HA -0.153 4.197 4.350 0.000 0.000 0.195 262 E C 1.921 178.557 176.600 0.059 0.000 0.990 262 E CA 1.396 57.842 56.400 0.078 0.000 0.821 262 E CB -0.163 29.573 29.700 0.059 0.000 0.750 262 E HN 0.811 nan 8.360 nan 0.000 0.477 263 N N -0.275 118.479 118.700 0.090 0.000 2.270 263 N HA -0.095 4.645 4.740 0.000 0.000 0.198 263 N C -0.060 175.491 175.510 0.068 0.000 1.117 263 N CA -0.202 52.867 53.050 0.032 0.000 0.845 263 N CB -0.419 38.065 38.487 -0.005 0.000 0.980 263 N HN 0.061 nan 8.380 nan 0.000 0.486 264 Y N 1.840 122.148 120.300 0.012 0.000 2.425 264 Y HA 0.281 4.832 4.550 0.001 0.000 0.331 264 Y C 0.484 176.366 175.900 -0.030 0.000 1.157 264 Y CA -0.452 57.659 58.100 0.019 0.000 1.372 264 Y CB 0.628 39.110 38.460 0.036 0.000 1.253 264 Y HN -0.034 nan 8.280 nan 0.000 0.536 265 R N 4.207 124.296 120.500 -0.685 0.000 2.563 265 R HA 0.237 4.577 4.340 0.000 0.000 0.443 265 R C 0.466 176.301 176.300 -0.775 0.000 0.956 265 R CA 0.222 55.956 56.100 -0.611 0.000 1.141 265 R CB 0.327 30.447 30.300 -0.301 0.000 1.553 265 R HN 0.894 nan 8.270 nan 0.000 0.577 266 G N 1.323 109.247 108.800 -1.460 0.000 2.525 266 G HA2 -0.021 3.939 3.960 0.000 0.000 0.276 266 G HA3 -0.021 3.939 3.960 0.000 0.000 0.276 266 G C 0.620 175.128 174.900 -0.654 0.000 1.388 266 G CA -0.119 44.569 45.100 -0.687 0.000 1.050 266 G HN 0.291 nan 8.290 nan 0.000 0.520 267 N N -1.600 116.863 118.700 -0.395 0.000 2.235 267 N HA 0.049 4.790 4.740 0.000 0.000 0.231 267 N C -0.064 175.384 175.510 -0.104 0.000 1.177 267 N CA -0.389 52.246 53.050 -0.691 0.000 0.874 267 N CB 0.251 38.341 38.487 -0.662 0.000 1.097 267 N HN 0.166 nan 8.380 nan 0.000 0.518 268 V N 1.227 121.223 119.914 0.136 0.000 2.599 268 V HA 0.360 4.480 4.120 0.000 0.000 0.300 268 V C 0.991 177.231 176.094 0.243 0.000 1.034 268 V CA 0.440 62.852 62.300 0.186 0.000 1.115 268 V CB 0.654 32.586 31.823 0.182 0.000 0.934 268 V HN 0.516 nan 8.190 nan 0.000 0.485 269 A N 4.820 127.756 122.820 0.193 0.000 2.610 269 A HA 0.618 4.939 4.320 0.000 0.000 0.290 269 A C -0.283 177.363 177.584 0.103 0.000 1.001 269 A CA -0.102 52.034 52.037 0.165 0.000 1.004 269 A CB 0.653 19.749 19.000 0.159 0.000 1.220 269 A HN 0.816 nan 8.150 nan 0.000 0.507 270 V N 0.302 120.278 119.914 0.103 0.000 2.925 270 V HA 0.764 4.885 4.120 0.000 0.000 0.311 270 V C 0.133 176.282 176.094 0.090 0.000 1.104 270 V CA 0.255 62.604 62.300 0.083 0.000 0.954 270 V CB 2.195 34.054 31.823 0.060 0.000 1.022 270 V HN 0.648 nan 8.190 nan 0.000 0.427 271 T N 2.054 116.664 114.554 0.093 0.000 2.810 271 T HA 0.396 4.746 4.350 0.000 0.000 0.277 271 T C 1.359 176.086 174.700 0.044 0.000 0.973 271 T CA 0.236 62.399 62.100 0.105 0.000 0.949 271 T CB 1.212 70.173 68.868 0.155 0.000 1.075 271 T HN 1.446 nan 8.240 nan 0.000 0.537 272 V N -1.116 118.831 119.914 0.055 0.000 2.427 272 V HA -0.039 4.081 4.120 0.000 0.000 0.248 272 V C 2.263 178.326 176.094 -0.051 0.000 1.051 272 V CA 1.662 63.971 62.300 0.014 0.000 1.048 272 V CB -1.525 30.322 31.823 0.039 0.000 0.666 272 V HN 0.840 nan 8.190 nan 0.000 0.456 273 S N 0.407 116.043 115.700 -0.107 0.000 2.650 273 S HA 0.412 4.882 4.470 0.000 0.000 0.219 273 S C 1.554 175.927 174.600 -0.378 0.000 0.960 273 S CA 0.792 58.858 58.200 -0.224 0.000 0.925 273 S CB 0.070 63.129 63.200 -0.235 0.000 0.775 273 S HN 1.348 nan 8.310 nan 0.000 0.525 274 G N 1.532 110.173 108.800 -0.266 0.000 2.157 274 G HA2 -0.195 3.765 3.960 0.000 0.000 0.239 274 G HA3 -0.195 3.765 3.960 0.000 0.000 0.239 274 G C -0.137 174.664 174.900 -0.165 0.000 0.982 274 G CA -0.439 44.543 45.100 -0.197 0.000 0.650 274 G HN 0.547 nan 8.290 nan 0.000 0.527 275 H N 0.815 119.898 119.070 0.021 0.000 2.690 275 H HA 0.415 4.972 4.556 0.000 0.000 0.365 275 H C 0.550 175.895 175.328 0.028 0.000 1.142 275 H CA 0.802 56.864 56.048 0.023 0.000 1.417 275 H CB 0.627 30.401 29.762 0.020 0.000 1.446 275 H HN 0.123 nan 8.280 nan 0.000 0.599 276 T N 2.470 117.125 114.554 0.169 0.000 2.817 276 T HA 0.136 4.487 4.350 0.000 0.000 0.293 276 T C 0.521 175.261 174.700 0.066 0.000 0.964 276 T CA -0.427 61.731 62.100 0.096 0.000 1.085 276 T CB 0.203 69.116 68.868 0.076 0.000 0.921 276 T HN 0.517 nan 8.240 nan 0.000 0.502 277 c N 3.697 122.310 118.600 0.022 0.000 2.644 277 c HA 0.211 4.781 4.570 0.000 0.000 0.417 277 c C 1.032 175.063 174.090 -0.097 0.000 1.304 277 c CA -0.549 55.740 56.329 -0.067 0.000 2.035 277 c CB -0.357 42.080 42.510 -0.122 0.000 2.673 277 c HN 0.806 nan 8.230 nan 0.000 0.602 278 Q N 3.042 122.755 119.800 -0.146 0.000 2.293 278 Q HA 0.137 4.477 4.340 0.000 0.000 0.251 278 Q C -0.046 175.815 176.000 -0.231 0.000 0.930 278 Q CA -0.294 55.454 55.803 -0.092 0.000 0.893 278 Q CB 0.487 29.207 28.738 -0.030 0.000 1.215 278 Q HN 0.773 nan 8.270 nan 0.000 0.425 279 H N 2.955 121.909 119.070 -0.193 0.000 2.928 279 H HA -0.113 4.444 4.556 0.000 0.000 0.338 279 H C 0.063 175.300 175.328 -0.152 0.000 1.047 279 H CA 0.490 56.431 56.048 -0.178 0.000 1.435 279 H CB 0.541 30.266 29.762 -0.062 0.000 1.428 279 H HN 0.810 nan 8.280 nan 0.000 0.590 280 W N 1.196 122.546 121.300 0.083 0.000 2.374 280 W HA -0.174 4.486 4.660 0.000 0.000 0.288 280 W C 2.510 179.191 176.519 0.271 0.000 1.218 280 W CA 1.039 58.473 57.345 0.148 0.000 1.245 280 W CB -0.106 29.391 29.460 0.061 0.000 1.126 280 W HN 0.546 nan 8.180 nan 0.000 0.545 281 S N -0.728 115.191 115.700 0.366 0.000 2.607 281 S HA 0.413 4.883 4.470 0.000 0.000 0.224 281 S C 0.733 175.432 174.600 0.166 0.000 0.969 281 S CA 0.084 58.427 58.200 0.237 0.000 0.927 281 S CB -0.476 62.827 63.200 0.172 0.000 0.772 281 S HN 0.064 nan 8.310 nan 0.000 0.533 282 A N 0.877 123.813 122.820 0.193 0.000 2.320 282 A HA 0.706 5.026 4.320 0.000 0.000 0.334 282 A C 0.394 178.067 177.584 0.147 0.000 1.147 282 A CA -0.754 51.351 52.037 0.114 0.000 0.820 282 A CB 0.901 19.940 19.000 0.066 0.000 1.218 282 A HN 0.183 nan 8.150 nan 0.000 0.482 283 Q N 0.484 120.320 119.800 0.061 0.000 2.157 283 Q HA 0.223 4.564 4.340 0.000 0.000 0.229 283 Q C -0.825 175.188 176.000 0.022 0.000 0.827 283 Q CA 0.346 56.175 55.803 0.043 0.000 1.055 283 Q CB 0.884 29.611 28.738 -0.018 0.000 1.157 283 Q HN 0.724 nan 8.270 nan 0.000 0.482 284 T N 1.028 115.588 114.554 0.009 0.000 2.933 284 T HA 0.262 4.612 4.350 0.000 0.000 0.305 284 T C -2.272 172.397 174.700 -0.052 0.000 1.092 284 T CA -0.967 61.105 62.100 -0.047 0.000 1.008 284 T CB 2.540 71.378 68.868 -0.050 0.000 1.102 284 T HN -0.143 nan 8.240 nan 0.000 0.469 285 P HA 0.043 nan 4.420 nan 0.000 0.245 285 P C -0.398 176.608 177.300 -0.490 0.000 1.212 285 P CA 0.449 63.350 63.100 -0.331 0.000 0.774 285 P CB 0.053 31.491 31.700 -0.437 0.000 0.999 286 H N -0.836 118.229 119.070 -0.007 0.000 2.538 286 H HA 0.349 4.905 4.556 0.000 0.000 0.353 286 H C 0.360 175.689 175.328 0.002 0.000 1.109 286 H CA -0.542 55.501 56.048 -0.010 0.000 1.192 286 H CB 1.218 30.970 29.762 -0.016 0.000 1.555 286 H HN -0.188 nan 8.280 nan 0.000 0.518 287 T N 0.885 115.518 114.554 0.130 0.000 2.897 287 T HA 0.408 4.758 4.350 0.000 0.000 0.294 287 T C -0.178 174.586 174.700 0.107 0.000 1.004 287 T CA -0.651 61.492 62.100 0.072 0.000 1.106 287 T CB 0.921 69.808 68.868 0.031 0.000 0.949 287 T HN 0.890 nan 8.240 nan 0.000 0.520 288 H N 0.213 119.267 119.070 -0.025 0.000 2.887 288 H HA 0.370 4.926 4.556 0.000 0.000 0.290 288 H C -0.934 174.471 175.328 0.129 0.000 1.429 288 H CA -0.876 55.192 56.048 0.034 0.000 1.137 288 H CB 0.877 30.577 29.762 -0.104 0.000 1.824 288 H HN 0.647 nan 8.280 nan 0.000 0.520 289 E N -0.058 120.260 120.200 0.197 0.000 2.562 289 E HA 0.160 4.510 4.350 0.000 0.000 0.214 289 E C -0.053 176.845 176.600 0.497 0.000 0.979 289 E CA -0.380 56.144 56.400 0.207 0.000 1.002 289 E CB 0.868 30.707 29.700 0.232 0.000 1.048 289 E HN 0.194 nan 8.360 nan 0.000 0.488 290 R N 2.304 123.270 120.500 0.775 0.000 4.164 290 R HA 0.098 4.438 4.340 0.000 0.000 0.195 290 R C 0.118 176.853 176.300 0.725 0.000 1.712 290 R CA 0.169 56.684 56.100 0.693 0.000 1.457 290 R CB -0.847 29.805 30.300 0.585 0.000 1.387 290 R HN 0.105 nan 8.270 nan 0.000 0.785 291 T N -2.904 111.986 114.554 0.560 0.000 2.925 291 T HA 0.385 4.736 4.350 0.000 0.000 0.285 291 T C -1.960 172.908 174.700 0.279 0.000 1.021 291 T CA -2.252 60.077 62.100 0.381 0.000 1.042 291 T CB 2.570 71.548 68.868 0.183 0.000 1.037 291 T HN -0.088 nan 8.240 nan 0.000 0.481 292 P HA -0.073 nan 4.420 nan 0.000 0.217 292 P C 1.055 178.397 177.300 0.070 0.000 1.148 292 P CA 0.997 64.164 63.100 0.110 0.000 0.828 292 P CB 0.123 31.879 31.700 0.093 0.000 0.783 293 E N -0.990 119.243 120.200 0.054 0.000 2.047 293 E HA -0.127 4.224 4.350 0.000 0.000 0.191 293 E C 1.813 178.369 176.600 -0.073 0.000 0.987 293 E CA 1.068 57.465 56.400 -0.006 0.000 0.799 293 E CB -0.822 28.872 29.700 -0.011 0.000 0.752 293 E HN 0.231 nan 8.360 nan 0.000 0.449 294 N N -0.488 118.144 118.700 -0.113 0.000 2.270 294 N HA -0.041 4.699 4.740 0.000 0.000 0.181 294 N C -0.212 174.882 175.510 -0.693 0.000 1.016 294 N CA 0.728 53.524 53.050 -0.423 0.000 0.870 294 N CB 0.179 38.330 38.487 -0.559 0.000 0.979 294 N HN 0.127 nan 8.380 nan 0.000 0.431 295 F N 0.795 120.744 119.950 -0.002 0.000 2.542 295 F HA 0.340 4.867 4.527 0.001 0.000 0.323 295 F C -1.540 174.233 175.800 -0.046 0.000 1.411 295 F CA -1.781 56.204 58.000 -0.026 0.000 1.124 295 F CB 1.501 40.469 39.000 -0.052 0.000 1.331 295 F HN -0.103 nan 8.300 nan 0.000 0.560 296 P HA -0.184 nan 4.420 nan 0.000 0.216 296 P C 1.025 178.343 177.300 0.030 0.000 1.150 296 P CA 1.438 64.559 63.100 0.036 0.000 0.837 296 P CB 0.133 31.843 31.700 0.016 0.000 0.786 297 c N -0.163 118.463 118.600 0.044 0.000 2.551 297 c HA 0.230 4.800 4.570 0.000 0.000 0.284 297 c C 1.895 175.981 174.090 -0.006 0.000 1.329 297 c CA 0.028 56.367 56.329 0.017 0.000 1.683 297 c CB -1.416 41.109 42.510 0.024 0.000 1.730 297 c HN 0.191 nan 8.230 nan 0.000 0.591 298 K N 0.754 121.147 120.400 -0.013 0.000 2.358 298 K HA 0.110 4.430 4.320 0.000 0.000 0.200 298 K C 0.225 176.725 176.600 -0.166 0.000 1.030 298 K CA 0.055 56.285 56.287 -0.095 0.000 1.097 298 K CB -0.202 32.217 32.500 -0.135 0.000 0.862 298 K HN 0.426 nan 8.250 nan 0.000 0.534 299 N N 1.518 120.148 118.700 -0.116 0.000 2.688 299 N HA -0.191 4.550 4.740 0.000 0.000 0.258 299 N C -0.763 174.633 175.510 -0.190 0.000 1.016 299 N CA 0.325 53.307 53.050 -0.113 0.000 0.747 299 N CB -1.028 37.402 38.487 -0.096 0.000 0.895 299 N HN 0.010 nan 8.380 nan 0.000 0.543 300 L N 1.247 122.309 121.223 -0.269 0.000 2.583 300 L HA 0.164 4.504 4.340 0.000 0.000 0.239 300 L C 0.702 177.505 176.870 -0.112 0.000 1.347 300 L CA 0.271 54.789 54.840 -0.537 0.000 1.246 300 L CB -0.314 41.382 42.059 -0.605 0.000 1.496 300 L HN 0.114 nan 8.230 nan 0.000 0.413 301 D N 0.925 121.315 120.400 -0.016 0.000 2.283 301 D HA 0.190 4.830 4.640 0.000 0.000 0.248 301 D C 0.841 177.018 176.300 -0.204 0.000 1.072 301 D CA -0.388 53.614 54.000 0.002 0.000 0.929 301 D CB 1.372 42.209 40.800 0.061 0.000 1.182 301 D HN 0.126 nan 8.370 nan 0.000 0.433 302 E N 1.323 121.349 120.200 -0.291 0.000 3.498 302 E HA -0.287 4.064 4.350 0.000 0.000 0.395 302 E C 0.564 176.725 176.600 -0.731 0.000 1.577 302 E CA 1.424 57.456 56.400 -0.614 0.000 1.700 302 E CB -0.862 28.209 29.700 -1.048 0.000 1.647 302 E HN 0.766 nan 8.360 nan 0.000 0.442 303 N N 0.440 118.577 118.700 -0.938 0.000 2.497 303 N HA 0.062 4.802 4.740 0.000 0.000 0.284 303 N C -0.920 174.485 175.510 -0.175 0.000 1.459 303 N CA -0.186 52.509 53.050 -0.591 0.000 0.899 303 N CB -0.290 37.836 38.487 -0.603 0.000 1.316 303 N HN 0.099 nan 8.380 nan 0.000 0.500 304 Y N 0.656 121.014 120.300 0.097 0.000 2.411 304 Y HA 0.193 4.744 4.550 0.000 0.000 0.333 304 Y C 1.364 177.445 175.900 0.302 0.000 1.186 304 Y CA -1.605 56.582 58.100 0.146 0.000 1.381 304 Y CB 0.263 38.758 38.460 0.059 0.000 1.273 304 Y HN 0.091 nan 8.280 nan 0.000 0.546 305 c N 5.506 124.356 118.600 0.417 0.000 2.634 305 c HA 0.347 4.918 4.570 0.000 0.000 0.417 305 c C 0.643 174.932 174.090 0.331 0.000 1.334 305 c CA -0.492 56.054 56.329 0.362 0.000 1.829 305 c CB -0.864 41.835 42.510 0.316 0.000 2.665 305 c HN 0.649 nan 8.230 nan 0.000 0.614 306 R N 2.027 122.599 120.500 0.119 0.000 2.710 306 R HA 0.343 4.683 4.340 0.000 0.000 0.270 306 R C -1.076 175.067 176.300 -0.263 0.000 1.021 306 R CA -0.617 55.413 56.100 -0.117 0.000 0.889 306 R CB 1.402 31.405 30.300 -0.494 0.000 1.243 306 R HN 0.683 nan 8.270 nan 0.000 0.464 307 N N 2.606 121.243 118.700 -0.105 0.000 2.918 307 N HA 0.192 4.932 4.740 0.000 0.000 0.270 307 N C -1.823 173.670 175.510 -0.029 0.000 1.536 307 N CA -1.807 51.274 53.050 0.052 0.000 0.877 307 N CB 0.848 39.465 38.487 0.217 0.000 1.190 307 N HN 0.227 nan 8.380 nan 0.000 0.492 308 P HA -0.034 nan 4.420 nan 0.000 0.221 308 P C -0.140 177.059 177.300 -0.170 0.000 1.150 308 P CA 0.958 63.892 63.100 -0.278 0.000 0.800 308 P CB 0.522 31.878 31.700 -0.574 0.000 0.787 309 D N -0.089 120.303 120.400 -0.014 0.000 2.538 309 D HA 0.265 4.905 4.640 0.000 0.000 0.262 309 D C 0.990 177.313 176.300 0.039 0.000 1.186 309 D CA -0.643 53.348 54.000 -0.016 0.000 1.090 309 D CB -0.776 39.999 40.800 -0.040 0.000 1.187 309 D HN -0.072 nan 8.370 nan 0.000 0.614 310 G N -0.514 108.295 108.800 0.016 0.000 4.084 310 G HA2 0.185 4.145 3.960 0.000 0.000 0.293 310 G HA3 0.185 4.145 3.960 0.000 0.000 0.293 310 G C 0.177 175.107 174.900 0.049 0.000 1.303 310 G CA -0.524 44.598 45.100 0.036 0.000 1.289 310 G HN 0.102 nan 8.290 nan 0.000 0.609 311 K N -0.663 119.795 120.400 0.096 0.000 2.117 311 K HA 0.494 4.814 4.320 0.000 0.000 0.240 311 K C 1.897 178.616 176.600 0.198 0.000 1.031 311 K CA -0.302 56.082 56.287 0.161 0.000 0.909 311 K CB 0.627 33.237 32.500 0.183 0.000 1.097 311 K HN 0.147 nan 8.250 nan 0.000 0.492 312 R N 0.612 121.226 120.500 0.191 0.000 2.096 312 R HA 0.016 4.356 4.340 0.000 0.000 0.235 312 R C 0.941 177.217 176.300 -0.040 0.000 1.127 312 R CA 2.096 58.185 56.100 -0.018 0.000 0.968 312 R CB -0.814 29.353 30.300 -0.221 0.000 0.861 312 R HN 0.722 nan 8.270 nan 0.000 0.440 313 A N -2.008 120.843 122.820 0.050 0.000 2.557 313 A HA 0.681 5.002 4.320 0.000 0.000 0.292 313 A C -3.006 174.836 177.584 0.430 0.000 1.139 313 A CA -1.500 50.610 52.037 0.122 0.000 0.665 313 A CB 0.830 19.797 19.000 -0.055 0.000 1.285 313 A HN 0.146 nan 8.150 nan 0.000 0.433 314 P HA 0.267 nan 4.420 nan 0.000 0.268 314 P C -0.582 177.059 177.300 0.569 0.000 1.208 314 P CA 0.330 63.641 63.100 0.352 0.000 0.777 314 P CB 0.289 32.113 31.700 0.207 0.000 0.875 315 W N 0.629 122.129 121.300 0.332 0.000 2.940 315 W HA 0.621 5.281 4.660 0.001 0.000 0.394 315 W C -1.793 174.905 176.519 0.298 0.000 1.155 315 W CA -0.913 56.611 57.345 0.298 0.000 1.165 315 W CB 0.337 29.919 29.460 0.204 0.000 1.492 315 W HN 0.699 nan 8.180 nan 0.000 0.593 316 c N -0.558 118.210 118.600 0.280 0.000 3.303 316 c HA 0.509 5.079 4.570 0.000 0.000 0.340 316 c C -0.519 173.526 174.090 -0.075 0.000 1.274 316 c CA -0.747 55.414 56.329 -0.281 0.000 1.234 316 c CB 1.137 43.475 42.510 -0.288 0.000 1.532 316 c HN 0.874 nan 8.230 nan 0.000 0.483 317 H N 1.381 120.287 119.070 -0.274 0.000 2.615 317 H HA 0.528 5.084 4.556 0.000 0.000 0.363 317 H C 0.756 176.022 175.328 -0.104 0.000 1.148 317 H CA 1.285 57.277 56.048 -0.094 0.000 1.401 317 H CB 1.639 31.261 29.762 -0.233 0.000 1.461 317 H HN 0.984 nan 8.280 nan 0.000 0.588 318 T N -1.979 112.631 114.554 0.093 0.000 2.945 318 T HA 0.142 4.492 4.350 0.000 0.000 0.286 318 T C 1.250 176.039 174.700 0.148 0.000 1.025 318 T CA -0.470 61.674 62.100 0.074 0.000 1.039 318 T CB 1.164 70.026 68.868 -0.010 0.000 1.068 318 T HN 0.594 nan 8.240 nan 0.000 0.497 319 T N -0.739 113.864 114.554 0.081 0.000 3.160 319 T HA 0.071 4.421 4.350 0.000 0.000 0.257 319 T C 0.738 175.459 174.700 0.035 0.000 1.147 319 T CA -0.256 61.878 62.100 0.057 0.000 1.064 319 T CB -0.518 68.374 68.868 0.039 0.000 0.949 319 T HN 0.635 nan 8.240 nan 0.000 0.526 320 N N 2.470 121.193 118.700 0.038 0.000 2.411 320 N HA 0.066 4.806 4.740 0.000 0.000 0.259 320 N C 1.351 176.890 175.510 0.048 0.000 1.103 320 N CA 0.389 53.430 53.050 -0.014 0.000 0.954 320 N CB 1.446 39.821 38.487 -0.187 0.000 1.085 320 N HN 0.411 nan 8.380 nan 0.000 0.485 321 S N 3.126 118.815 115.700 -0.018 0.000 2.465 321 S HA -0.139 4.332 4.470 0.000 0.000 0.241 321 S C 1.011 175.654 174.600 0.071 0.000 1.000 321 S CA 0.977 59.144 58.200 -0.056 0.000 0.964 321 S CB -0.043 63.109 63.200 -0.080 0.000 0.763 321 S HN 0.711 nan 8.310 nan 0.000 0.512 322 Q N 0.683 120.507 119.800 0.040 0.000 2.319 322 Q HA 0.228 4.568 4.340 0.000 0.000 0.202 322 Q C 0.116 176.107 176.000 -0.014 0.000 0.896 322 Q CA 0.288 56.105 55.803 0.024 0.000 0.942 322 Q CB 0.883 29.616 28.738 -0.008 0.000 1.083 322 Q HN 0.683 nan 8.270 nan 0.000 0.510 323 V N -1.806 118.076 119.914 -0.053 0.000 2.398 323 V HA 0.373 4.493 4.120 0.000 0.000 0.282 323 V C 0.811 176.774 176.094 -0.218 0.000 1.014 323 V CA -0.809 61.383 62.300 -0.180 0.000 0.838 323 V CB 1.531 33.130 31.823 -0.374 0.000 1.018 323 V HN 0.050 nan 8.190 nan 0.000 0.432 324 R N 4.158 124.483 120.500 -0.292 0.000 2.094 324 R HA -0.011 4.329 4.340 0.000 0.000 0.239 324 R C 0.527 176.686 176.300 -0.236 0.000 1.137 324 R CA 2.526 58.246 56.100 -0.633 0.000 0.943 324 R CB 0.177 30.377 30.300 -0.166 0.000 0.850 324 R HN 0.883 nan 8.270 nan 0.000 0.433 325 W N -1.386 119.769 121.300 -0.241 0.000 3.075 325 W HA 0.614 5.274 4.660 0.000 0.000 0.334 325 W C -1.754 174.686 176.519 -0.132 0.000 1.243 325 W CA -0.867 56.381 57.345 -0.162 0.000 1.170 325 W CB 0.840 30.169 29.460 -0.218 0.000 1.452 325 W HN 0.057 nan 8.180 nan 0.000 0.572 326 E N 0.584 120.805 120.200 0.035 0.000 2.401 326 E HA 0.338 4.688 4.350 0.000 0.000 0.280 326 E C -1.993 174.713 176.600 0.175 0.000 1.039 326 E CA -0.624 55.651 56.400 -0.208 0.000 0.814 326 E CB 2.200 31.873 29.700 -0.045 0.000 1.275 326 E HN 0.318 nan 8.360 nan 0.000 0.448 327 Y N 0.348 120.762 120.300 0.190 0.000 2.336 327 Y HA 0.247 4.797 4.550 0.000 0.000 0.331 327 Y C 0.419 176.434 175.900 0.192 0.000 1.211 327 Y CA -0.155 58.126 58.100 0.301 0.000 1.346 327 Y CB 0.804 39.387 38.460 0.205 0.000 1.271 327 Y HN 0.430 nan 8.280 nan 0.000 0.538 328 c N 2.563 121.397 118.600 0.391 0.000 2.358 328 c HA 0.402 4.972 4.570 0.000 0.000 0.354 328 c C 0.179 174.347 174.090 0.131 0.000 1.183 328 c CA -1.381 55.075 56.329 0.212 0.000 2.150 328 c CB 0.968 43.590 42.510 0.186 0.000 2.361 328 c HN 0.687 nan 8.230 nan 0.000 0.535 329 K N 2.335 122.770 120.400 0.058 0.000 2.357 329 K HA 0.413 4.734 4.320 0.000 0.000 0.251 329 K C -0.864 175.710 176.600 -0.044 0.000 1.069 329 K CA -0.235 56.055 56.287 0.005 0.000 0.994 329 K CB 0.101 32.602 32.500 0.001 0.000 1.411 329 K HN 0.526 nan 8.250 nan 0.000 0.450 330 I N 6.320 126.829 120.570 -0.103 0.000 2.342 330 I HA 0.204 4.375 4.170 0.000 0.000 0.291 330 I C -1.825 174.198 176.117 -0.156 0.000 1.010 330 I CA -2.733 58.441 61.300 -0.209 0.000 1.308 330 I CB 0.865 38.589 38.000 -0.460 0.000 1.400 330 I HN 0.437 nan 8.210 nan 0.000 0.488 331 P HA 0.043 nan 4.420 nan 0.000 0.267 331 P C -0.050 177.198 177.300 -0.087 0.000 1.209 331 P CA -0.099 62.953 63.100 -0.080 0.000 0.763 331 P CB 0.321 31.990 31.700 -0.052 0.000 0.816 332 S N 2.939 118.595 115.700 -0.074 0.000 2.569 332 S HA 0.058 4.528 4.470 0.000 0.000 0.274 332 S C 0.875 175.433 174.600 -0.071 0.000 1.353 332 S CA -0.720 57.437 58.200 -0.072 0.000 1.023 332 S CB -0.250 62.913 63.200 -0.062 0.000 0.876 332 S HN 0.571 nan 8.310 nan 0.000 0.540 333 c N 0.000 118.545 118.600 -0.092 0.000 2.653 333 c HA 0.000 4.570 4.570 0.000 0.000 0.325 333 c CA 0.000 56.262 56.329 -0.112 0.000 1.963 333 c CB 0.000 42.377 42.510 -0.221 0.000 2.134 333 c HN 0.000 nan 8.230 nan 0.000 0.568