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 1gp9_1_C DATA FIRST_RESID 38 DATA SEQUENCE YVHEFKKSAK TTLIKIDPAL KIKTKKVNTA DQcANRcTRN KGLPFTcKAF DATA SEQUENCE VFDKARKQcL WFPFNSMSSG VKKEFGHEFD LYENKDYIRN cIIGKGRSYK DATA SEQUENCE GTVSITKSGI KcQPWSSMIP HEHSFLPSSY RGKDLQENYc RNPRGEEGGP DATA SEQUENCE WcFTSNPEVR YEVcDIPQcS E 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 38 Y HA 0.000 nan 4.550 nan 0.000 0.201 38 Y C 0.000 175.710 175.900 -0.317 0.000 1.272 38 Y CA 0.000 57.902 58.100 -0.329 0.000 1.940 38 Y CB 0.000 38.434 38.460 -0.043 0.000 1.050 39 V N 1.952 121.738 119.914 -0.214 0.000 2.688 39 V HA -0.282 3.837 4.120 -0.000 0.000 0.256 39 V C 2.245 178.450 176.094 0.186 0.000 1.084 39 V CA 2.578 64.861 62.300 -0.030 0.000 1.103 39 V CB -0.578 31.223 31.823 -0.036 0.000 0.688 39 V HN 0.557 nan 8.190 nan 0.000 0.480 40 H N 0.233 119.472 119.070 0.282 0.000 2.546 40 H HA 0.002 4.558 4.556 -0.000 0.000 0.277 40 H C 1.775 177.246 175.328 0.239 0.000 1.004 40 H CA 1.006 57.200 56.048 0.242 0.000 1.231 40 H CB -0.243 29.607 29.762 0.147 0.000 1.382 40 H HN 0.581 nan 8.280 nan 0.000 0.580 41 E N 0.365 120.694 120.200 0.215 0.000 2.435 41 E HA 0.074 4.423 4.350 -0.000 0.000 0.195 41 E C -0.421 176.127 176.600 -0.087 0.000 1.029 41 E CA 0.081 56.512 56.400 0.051 0.000 0.865 41 E CB 0.176 29.838 29.700 -0.063 0.000 0.833 41 E HN 0.225 nan 8.360 nan 0.000 0.510 42 F N 1.155 121.211 119.950 0.177 0.000 2.470 42 F HA 0.293 4.820 4.527 -0.000 0.000 0.329 42 F C 0.499 176.405 175.800 0.177 0.000 1.072 42 F CA -1.259 56.855 58.000 0.189 0.000 0.989 42 F CB 1.017 40.172 39.000 0.258 0.000 1.193 42 F HN -0.361 nan 8.300 nan 0.000 0.481 43 K N 2.905 123.445 120.400 0.233 0.000 2.316 43 K HA 0.140 4.460 4.320 -0.000 0.000 0.289 43 K C -0.344 176.364 176.600 0.180 0.000 1.070 43 K CA -0.398 55.949 56.287 0.099 0.000 0.928 43 K CB 0.452 32.894 32.500 -0.098 0.000 1.039 43 K HN 0.638 nan 8.250 nan 0.000 0.480 44 K N 2.468 123.028 120.400 0.267 0.000 2.249 44 K HA 0.114 4.434 4.320 -0.000 0.000 0.280 44 K C -1.003 175.605 176.600 0.013 0.000 1.033 44 K CA -0.248 56.036 56.287 -0.005 0.000 0.946 44 K CB 0.993 33.529 32.500 0.059 0.000 1.005 44 K HN 0.400 nan 8.250 nan 0.000 0.469 45 S N 2.662 118.276 115.700 -0.144 0.000 2.399 45 S HA 0.313 4.783 4.470 -0.000 0.000 0.215 45 S C -0.769 173.805 174.600 -0.043 0.000 1.456 45 S CA -0.694 57.493 58.200 -0.021 0.000 1.199 45 S CB 1.111 64.313 63.200 0.004 0.000 1.063 45 S HN 0.778 nan 8.310 nan 0.000 0.476 46 A N 2.613 125.430 122.820 -0.005 0.000 2.520 46 A HA 0.356 4.676 4.320 -0.000 0.000 0.235 46 A C 0.818 178.468 177.584 0.111 0.000 1.065 46 A CA 0.309 52.363 52.037 0.029 0.000 0.764 46 A CB -0.187 18.844 19.000 0.051 0.000 1.002 46 A HN 0.854 nan 8.150 nan 0.000 0.502 47 K N -0.298 120.176 120.400 0.124 0.000 3.096 47 K HA -0.150 4.170 4.320 -0.000 0.000 0.266 47 K C -0.468 176.291 176.600 0.265 0.000 1.043 47 K CA 1.336 57.738 56.287 0.192 0.000 0.758 47 K CB -2.016 30.604 32.500 0.201 0.000 1.260 47 K HN 0.884 nan 8.250 nan 0.000 0.481 48 T N -0.926 113.734 114.554 0.177 0.000 2.916 48 T HA 0.473 4.823 4.350 -0.000 0.000 0.305 48 T C -0.631 174.055 174.700 -0.024 0.000 1.119 48 T CA -0.614 61.520 62.100 0.056 0.000 1.008 48 T CB 2.514 71.409 68.868 0.045 0.000 1.129 48 T HN 0.142 nan 8.240 nan 0.000 0.480 49 T N 1.422 115.866 114.554 -0.182 0.000 2.841 49 T HA 0.792 5.142 4.350 -0.000 0.000 0.296 49 T C -1.738 172.819 174.700 -0.240 0.000 1.166 49 T CA -0.674 61.288 62.100 -0.231 0.000 1.007 49 T CB 0.929 69.431 68.868 -0.610 0.000 1.253 49 T HN 0.472 nan 8.240 nan 0.000 0.511 50 L N 2.474 123.595 121.223 -0.170 0.000 2.333 50 L HA 0.715 5.055 4.340 -0.000 0.000 0.269 50 L C -0.719 175.944 176.870 -0.345 0.000 1.010 50 L CA -1.141 53.570 54.840 -0.214 0.000 0.818 50 L CB 2.019 44.052 42.059 -0.044 0.000 1.306 50 L HN 0.538 nan 8.230 nan 0.000 0.430 51 I N 1.684 122.041 120.570 -0.354 0.000 2.582 51 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 51 I C -0.522 175.328 176.117 -0.444 0.000 1.066 51 I CA -0.843 60.237 61.300 -0.366 0.000 1.053 51 I CB 2.425 40.266 38.000 -0.265 0.000 1.241 51 I HN 0.605 nan 8.210 nan 0.000 0.421 52 K N 5.666 125.785 120.400 -0.468 0.000 2.249 52 K HA 0.492 4.812 4.320 -0.000 0.000 0.280 52 K C -0.002 176.415 176.600 -0.306 0.000 1.033 52 K CA -0.420 55.566 56.287 -0.501 0.000 0.946 52 K CB 1.747 33.983 32.500 -0.442 0.000 1.005 52 K HN 0.585 nan 8.250 nan 0.000 0.469 53 I N 0.315 120.719 120.570 -0.277 0.000 3.941 53 I HA 0.007 4.177 4.170 -0.000 0.000 0.321 53 I C -0.038 175.989 176.117 -0.151 0.000 1.284 53 I CA 0.034 61.224 61.300 -0.184 0.000 1.226 53 I CB 0.168 38.073 38.000 -0.159 0.000 1.045 53 I HN 0.754 nan 8.210 nan 0.000 0.420 54 D N 1.254 121.550 120.400 -0.174 0.000 2.425 54 D HA 0.244 4.884 4.640 -0.000 0.000 0.240 54 D C -2.047 174.186 176.300 -0.112 0.000 1.080 54 D CA -1.880 52.045 54.000 -0.126 0.000 0.836 54 D CB 2.044 42.773 40.800 -0.118 0.000 1.125 54 D HN -0.182 nan 8.370 nan 0.000 0.525 55 P HA 0.025 nan 4.420 nan 0.000 0.234 55 P C 0.724 178.006 177.300 -0.029 0.000 1.167 55 P CA 0.422 63.492 63.100 -0.050 0.000 0.763 55 P CB 0.316 31.994 31.700 -0.037 0.000 0.835 56 A N -0.104 122.696 122.820 -0.033 0.000 1.898 56 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 56 A C 1.420 179.001 177.584 -0.006 0.000 1.181 56 A CA 0.856 52.884 52.037 -0.015 0.000 0.620 56 A CB -1.386 17.603 19.000 -0.018 0.000 0.819 56 A HN 0.142 nan 8.150 nan 0.000 0.442 57 L N 1.667 122.881 121.223 -0.016 0.000 2.544 57 L HA 0.015 4.355 4.340 -0.000 0.000 0.240 57 L C -0.160 176.732 176.870 0.037 0.000 1.421 57 L CA -0.291 54.561 54.840 0.020 0.000 1.206 57 L CB -0.716 41.370 42.059 0.045 0.000 1.463 57 L HN 0.297 nan 8.230 nan 0.000 0.437 58 K N 1.683 122.092 120.400 0.014 0.000 2.518 58 K HA 0.159 4.479 4.320 -0.000 0.000 0.276 58 K C 0.241 176.850 176.600 0.015 0.000 0.974 58 K CA 0.243 56.551 56.287 0.035 0.000 0.986 58 K CB 0.689 33.224 32.500 0.058 0.000 0.901 58 K HN 0.386 nan 8.250 nan 0.000 0.497 59 I N -2.153 118.474 120.570 0.096 0.000 3.540 59 I HA 0.647 4.817 4.170 -0.000 0.000 0.288 59 I C -0.741 175.547 176.117 0.284 0.000 1.169 59 I CA -1.172 60.230 61.300 0.170 0.000 1.038 59 I CB 1.818 39.993 38.000 0.291 0.000 1.338 59 I HN 0.403 nan 8.210 nan 0.000 0.507 60 K N 0.418 121.056 120.400 0.398 0.000 2.532 60 K HA 0.670 4.990 4.320 -0.000 0.000 0.265 60 K C -1.227 175.615 176.600 0.404 0.000 0.948 60 K CA -0.105 56.419 56.287 0.396 0.000 0.842 60 K CB 2.152 34.928 32.500 0.460 0.000 1.392 60 K HN 1.046 nan 8.250 nan 0.000 0.436 61 T N -0.613 114.133 114.554 0.319 0.000 2.843 61 T HA 0.705 5.055 4.350 -0.000 0.000 0.302 61 T C -1.453 173.382 174.700 0.225 0.000 1.232 61 T CA -0.946 61.274 62.100 0.199 0.000 1.009 61 T CB 1.588 70.517 68.868 0.102 0.000 1.254 61 T HN 0.529 nan 8.240 nan 0.000 0.504 62 K N 1.417 121.894 120.400 0.127 0.000 2.578 62 K HA 0.242 4.562 4.320 -0.000 0.000 0.263 62 K C -1.017 175.625 176.600 0.070 0.000 0.973 62 K CA -1.015 55.360 56.287 0.146 0.000 0.909 62 K CB 1.467 34.129 32.500 0.270 0.000 1.326 62 K HN 0.813 nan 8.250 nan 0.000 0.440 63 K N 1.964 122.398 120.400 0.056 0.000 2.561 63 K HA 0.162 4.482 4.320 -0.000 0.000 0.280 63 K C -0.047 176.591 176.600 0.063 0.000 0.975 63 K CA 0.036 56.350 56.287 0.046 0.000 1.024 63 K CB 0.300 32.822 32.500 0.038 0.000 0.883 63 K HN 0.272 nan 8.250 nan 0.000 0.496 64 V N 1.160 121.124 119.914 0.083 0.000 3.096 64 V HA 0.130 4.250 4.120 -0.000 0.000 0.310 64 V C 0.760 176.918 176.094 0.108 0.000 1.438 64 V CA -0.786 61.562 62.300 0.080 0.000 1.042 64 V CB 1.805 33.659 31.823 0.052 0.000 1.069 64 V HN 0.859 nan 8.190 nan 0.000 0.470 65 N N -0.633 118.106 118.700 0.064 0.000 2.454 65 N HA 0.174 4.914 4.740 -0.000 0.000 0.177 65 N C 0.182 175.732 175.510 0.066 0.000 1.049 65 N CA 1.007 54.099 53.050 0.069 0.000 0.887 65 N CB 0.588 39.091 38.487 0.027 0.000 1.095 65 N HN 0.995 nan 8.380 nan 0.000 0.446 66 T N -4.906 109.587 114.554 -0.102 0.000 2.762 66 T HA 0.601 4.951 4.350 -0.000 0.000 0.301 66 T C 0.508 174.649 174.700 -0.932 0.000 1.299 66 T CA -0.360 61.526 62.100 -0.358 0.000 1.005 66 T CB 0.955 69.701 68.868 -0.203 0.000 1.377 66 T HN -0.113 nan 8.240 nan 0.000 0.504 67 A N 0.016 122.146 122.820 -1.149 0.000 2.016 67 A HA 0.109 4.428 4.320 -0.000 0.000 0.217 67 A C 1.657 178.866 177.584 -0.624 0.000 1.162 67 A CA 1.657 53.030 52.037 -1.107 0.000 0.662 67 A CB -1.222 17.313 19.000 -0.774 0.000 0.812 67 A HN 0.902 nan 8.150 nan 0.000 0.450 68 D N -0.266 119.892 120.400 -0.403 0.000 2.182 68 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 68 D C 2.108 178.199 176.300 -0.348 0.000 0.986 68 D CA 1.330 55.186 54.000 -0.241 0.000 0.847 68 D CB -0.095 40.670 40.800 -0.058 0.000 0.942 68 D HN 0.594 nan 8.370 nan 0.000 0.467 69 Q N -0.827 118.760 119.800 -0.355 0.000 2.311 69 Q HA -0.031 4.309 4.340 -0.000 0.000 0.203 69 Q C 1.811 177.608 176.000 -0.338 0.000 0.954 69 Q CA 0.616 56.228 55.803 -0.318 0.000 0.885 69 Q CB 0.201 28.817 28.738 -0.203 0.000 0.963 69 Q HN 0.414 nan 8.270 nan 0.000 0.471 70 c N -0.039 118.256 118.600 -0.508 0.000 2.492 70 c HA 0.120 4.690 4.570 -0.000 0.000 0.279 70 c C 2.775 176.314 174.090 -0.917 0.000 1.335 70 c CA 0.394 56.321 56.329 -0.669 0.000 1.734 70 c CB -0.903 40.894 42.510 -1.189 0.000 2.027 70 c HN 0.596 nan 8.230 nan 0.000 0.496 71 A N 2.087 124.350 122.820 -0.929 0.000 1.851 71 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 71 A C 2.118 179.529 177.584 -0.288 0.000 1.195 71 A CA 2.242 53.912 52.037 -0.611 0.000 0.622 71 A CB -1.033 17.808 19.000 -0.265 0.000 0.831 71 A HN 0.641 nan 8.150 nan 0.000 0.444 72 N N 0.025 118.368 118.700 -0.595 0.000 2.192 72 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 72 N C 1.721 176.990 175.510 -0.402 0.000 1.013 72 N CA 1.821 54.359 53.050 -0.853 0.000 0.863 72 N CB -0.368 37.246 38.487 -1.456 0.000 0.990 72 N HN 0.594 nan 8.380 nan 0.000 0.430 73 R N -0.636 119.658 120.500 -0.344 0.000 2.300 73 R HA 0.092 4.432 4.340 -0.000 0.000 0.199 73 R C 2.195 178.251 176.300 -0.407 0.000 0.920 73 R CA 0.235 56.122 56.100 -0.356 0.000 1.046 73 R CB -0.296 29.785 30.300 -0.365 0.000 0.984 73 R HN 0.310 nan 8.270 nan 0.000 0.493 74 c N -0.970 117.520 118.600 -0.184 0.000 2.513 74 c HA 0.157 4.727 4.570 -0.000 0.000 0.292 74 c C 2.266 176.419 174.090 0.105 0.000 1.359 74 c CA 0.754 57.075 56.329 -0.014 0.000 1.778 74 c CB -0.145 42.517 42.510 0.252 0.000 2.180 74 c HN 0.489 nan 8.230 nan 0.000 0.509 75 T N 0.479 115.148 114.554 0.191 0.000 2.821 75 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 75 T C 1.944 176.670 174.700 0.044 0.000 1.046 75 T CA 1.209 63.410 62.100 0.168 0.000 1.139 75 T CB -0.284 68.724 68.868 0.235 0.000 0.871 75 T HN 0.565 nan 8.240 nan 0.000 0.454 76 R N 0.939 121.417 120.500 -0.036 0.000 2.193 76 R HA 0.086 4.426 4.340 -0.000 0.000 0.213 76 R C 0.938 177.161 176.300 -0.129 0.000 1.055 76 R CA 0.233 56.285 56.100 -0.079 0.000 0.995 76 R CB -0.122 30.104 30.300 -0.124 0.000 0.893 76 R HN 0.251 nan 8.270 nan 0.000 0.459 77 N N 0.917 119.507 118.700 -0.183 0.000 2.714 77 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 77 N C 0.090 175.411 175.510 -0.315 0.000 1.117 77 N CA 0.899 53.796 53.050 -0.255 0.000 0.719 77 N CB -0.403 37.992 38.487 -0.152 0.000 1.081 77 N HN 0.327 nan 8.380 nan 0.000 0.557 78 K N -0.030 120.171 120.400 -0.332 0.000 2.028 78 K HA -0.125 4.195 4.320 -0.000 0.000 0.228 78 K C 1.492 177.891 176.600 -0.335 0.000 0.974 78 K CA 1.772 57.877 56.287 -0.304 0.000 1.078 78 K CB -0.658 31.659 32.500 -0.305 0.000 0.722 78 K HN 0.311 nan 8.250 nan 0.000 0.503 79 G N 1.503 110.068 108.800 -0.391 0.000 3.471 79 G HA2 0.238 4.198 3.960 -0.000 0.000 0.254 79 G HA3 0.238 4.198 3.960 -0.000 0.000 0.254 79 G C -0.391 174.258 174.900 -0.418 0.000 1.199 79 G CA -0.053 44.843 45.100 -0.340 0.000 1.683 79 G HN 0.076 nan 8.290 nan 0.000 0.625 80 L N 0.766 121.677 121.223 -0.519 0.000 2.343 80 L HA 0.354 4.694 4.340 -0.000 0.000 0.278 80 L C -1.807 174.662 176.870 -0.669 0.000 0.996 80 L CA -2.152 52.225 54.840 -0.771 0.000 0.831 80 L CB 2.702 44.051 42.059 -1.183 0.000 1.232 80 L HN -0.086 nan 8.230 nan 0.000 0.413 81 P HA 0.040 nan 4.420 nan 0.000 0.271 81 P C -0.804 176.521 177.300 0.041 0.000 1.535 81 P CA 0.378 63.412 63.100 -0.111 0.000 0.820 81 P CB -0.489 31.244 31.700 0.054 0.000 1.606 82 F N -4.767 115.164 119.950 -0.030 0.000 2.926 82 F HA 0.467 4.993 4.527 -0.000 0.000 0.321 82 F C -0.874 174.905 175.800 -0.035 0.000 1.168 82 F CA -1.345 56.642 58.000 -0.022 0.000 0.890 82 F CB 0.036 39.033 39.000 -0.005 0.000 1.357 82 F HN -0.507 nan 8.300 nan 0.000 0.468 83 T N 1.489 116.189 114.554 0.243 0.000 2.729 83 T HA 0.195 4.544 4.350 -0.000 0.000 0.296 83 T C -0.420 174.443 174.700 0.272 0.000 0.928 83 T CA -0.155 62.020 62.100 0.125 0.000 1.045 83 T CB 0.319 69.221 68.868 0.057 0.000 0.902 83 T HN 0.843 nan 8.240 nan 0.000 0.500 84 c N 5.887 124.585 118.600 0.164 0.000 2.667 84 c HA 0.184 4.754 4.570 -0.000 0.000 0.392 84 c C 1.542 175.801 174.090 0.281 0.000 1.332 84 c CA -0.159 56.350 56.329 0.300 0.000 1.594 84 c CB -1.556 41.054 42.510 0.166 0.000 2.345 84 c HN 0.927 nan 8.230 nan 0.000 0.594 85 K N 3.269 123.792 120.400 0.204 0.000 2.354 85 K HA 0.371 4.691 4.320 -0.000 0.000 0.194 85 K C 0.444 177.205 176.600 0.269 0.000 1.045 85 K CA 0.484 56.860 56.287 0.149 0.000 1.026 85 K CB 0.435 32.875 32.500 -0.100 0.000 0.866 85 K HN 0.739 nan 8.250 nan 0.000 0.530 86 A N 1.007 123.981 122.820 0.256 0.000 2.597 86 A HA 0.616 4.936 4.320 -0.000 0.000 0.292 86 A C -1.801 175.831 177.584 0.080 0.000 1.057 86 A CA -0.864 51.310 52.037 0.227 0.000 0.674 86 A CB 0.866 19.998 19.000 0.220 0.000 1.278 86 A HN 0.166 nan 8.150 nan 0.000 0.416 87 F N -0.807 119.034 119.950 -0.181 0.000 2.678 87 F HA 0.772 5.299 4.527 -0.000 0.000 0.308 87 F C -1.704 173.905 175.800 -0.319 0.000 1.118 87 F CA -1.060 56.579 58.000 -0.602 0.000 0.959 87 F CB 0.901 39.605 39.000 -0.493 0.000 1.305 87 F HN 0.492 nan 8.300 nan 0.000 0.443 88 V N 2.922 122.703 119.914 -0.222 0.000 2.715 88 V HA 0.533 4.652 4.120 -0.000 0.000 0.310 88 V C -1.378 174.885 176.094 0.281 0.000 1.054 88 V CA -0.691 61.646 62.300 0.062 0.000 0.928 88 V CB 1.943 33.835 31.823 0.115 0.000 1.007 88 V HN 0.737 nan 8.190 nan 0.000 0.437 89 F N 3.759 123.843 119.950 0.223 0.000 2.427 89 F HA 0.451 4.977 4.527 -0.000 0.000 0.348 89 F C -0.031 175.894 175.800 0.208 0.000 1.125 89 F CA -1.213 56.900 58.000 0.188 0.000 0.989 89 F CB 1.185 40.330 39.000 0.242 0.000 1.165 89 F HN 0.541 nan 8.300 nan 0.000 0.442 90 D N 6.262 126.452 120.400 -0.351 0.000 2.393 90 D HA 0.089 4.729 4.640 -0.000 0.000 0.232 90 D C 0.720 176.481 176.300 -0.899 0.000 1.192 90 D CA 0.089 53.863 54.000 -0.377 0.000 0.882 90 D CB 0.968 41.686 40.800 -0.136 0.000 1.038 90 D HN 0.703 nan 8.370 nan 0.000 0.499 91 K N 2.185 122.139 120.400 -0.744 0.000 2.283 91 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 91 K C 1.722 178.087 176.600 -0.392 0.000 1.048 91 K CA 0.836 56.768 56.287 -0.591 0.000 0.948 91 K CB 0.255 32.628 32.500 -0.211 0.000 0.742 91 K HN 0.401 nan 8.250 nan 0.000 0.458 92 A N 1.510 124.091 122.820 -0.398 0.000 1.854 92 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 92 A C 1.913 179.372 177.584 -0.208 0.000 1.192 92 A CA 1.082 52.955 52.037 -0.273 0.000 0.611 92 A CB -0.174 18.639 19.000 -0.311 0.000 0.832 92 A HN 0.172 nan 8.150 nan 0.000 0.442 93 R N -0.952 119.409 120.500 -0.231 0.000 2.276 93 R HA 0.122 4.462 4.340 -0.000 0.000 0.196 93 R C -0.345 175.871 176.300 -0.139 0.000 0.961 93 R CA 0.345 56.358 56.100 -0.145 0.000 1.024 93 R CB 0.023 30.263 30.300 -0.100 0.000 0.940 93 R HN 0.416 nan 8.270 nan 0.000 0.480 94 K N 1.652 121.889 120.400 -0.270 0.000 3.239 94 K HA -0.213 4.107 4.320 -0.000 0.000 0.270 94 K C -0.573 176.018 176.600 -0.016 0.000 1.049 94 K CA 0.565 56.759 56.287 -0.155 0.000 0.769 94 K CB -1.210 31.323 32.500 0.055 0.000 1.305 94 K HN 0.359 nan 8.250 nan 0.000 0.469 95 Q N 0.874 120.588 119.800 -0.143 0.000 2.310 95 Q HA 0.290 4.630 4.340 -0.000 0.000 0.270 95 Q C -0.629 175.347 176.000 -0.039 0.000 1.025 95 Q CA -0.772 55.006 55.803 -0.042 0.000 0.772 95 Q CB 1.337 30.050 28.738 -0.042 0.000 1.253 95 Q HN 0.383 nan 8.270 nan 0.000 0.450 96 c N 4.077 122.585 118.600 -0.153 0.000 2.605 96 c HA 0.457 5.027 4.570 -0.000 0.000 0.404 96 c C 0.028 173.753 174.090 -0.610 0.000 1.284 96 c CA -0.492 55.529 56.329 -0.514 0.000 2.199 96 c CB -0.456 41.264 42.510 -1.317 0.000 2.647 96 c HN 0.701 nan 8.230 nan 0.000 0.604 97 L N 2.781 123.635 121.223 -0.615 0.000 2.427 97 L HA 0.335 4.675 4.340 -0.000 0.000 0.264 97 L C -0.630 175.721 176.870 -0.866 0.000 0.989 97 L CA -0.253 54.341 54.840 -0.410 0.000 0.865 97 L CB 0.408 42.459 42.059 -0.014 0.000 1.209 97 L HN 0.674 nan 8.230 nan 0.000 0.430 98 W N 2.992 124.132 121.300 -0.266 0.000 2.315 98 W HA 0.463 5.123 4.660 -0.000 0.000 0.316 98 W C -0.572 175.847 176.519 -0.166 0.000 1.211 98 W CA -0.239 56.959 57.345 -0.245 0.000 1.201 98 W CB 1.274 30.763 29.460 0.049 0.000 1.184 98 W HN 0.193 nan 8.180 nan 0.000 0.544 99 F N 2.486 122.482 119.950 0.076 0.000 2.577 99 F HA 0.341 4.868 4.527 -0.000 0.000 0.318 99 F C -1.492 173.888 175.800 -0.700 0.000 1.065 99 F CA -3.372 54.221 58.000 -0.678 0.000 0.929 99 F CB 0.763 38.882 39.000 -1.469 0.000 1.237 99 F HN 0.035 nan 8.300 nan 0.000 0.468 100 P HA 0.087 nan 4.420 nan 0.000 0.257 100 P C -0.693 176.479 177.300 -0.213 0.000 1.281 100 P CA 0.577 63.386 63.100 -0.486 0.000 0.826 100 P CB -0.065 31.243 31.700 -0.653 0.000 1.237 101 F N -0.652 119.301 119.950 0.004 0.000 2.691 101 F HA 0.739 5.266 4.527 -0.000 0.000 0.334 101 F C -0.452 175.397 175.800 0.083 0.000 1.107 101 F CA -1.666 56.331 58.000 -0.005 0.000 0.991 101 F CB 0.234 39.196 39.000 -0.062 0.000 1.400 101 F HN -0.266 nan 8.300 nan 0.000 0.503 102 N N -1.557 117.353 118.700 0.350 0.000 2.571 102 N HA 0.242 4.982 4.740 -0.000 0.000 0.273 102 N C 0.291 175.936 175.510 0.225 0.000 1.340 102 N CA -0.308 52.906 53.050 0.274 0.000 0.789 102 N CB 1.068 39.666 38.487 0.184 0.000 1.514 102 N HN 0.782 nan 8.380 nan 0.000 0.499 103 S N 0.165 115.959 115.700 0.156 0.000 2.409 103 S HA -0.262 4.208 4.470 -0.000 0.000 0.237 103 S C 1.167 175.791 174.600 0.039 0.000 1.060 103 S CA 1.356 59.599 58.200 0.072 0.000 1.052 103 S CB -0.688 62.540 63.200 0.046 0.000 0.871 103 S HN 0.652 nan 8.310 nan 0.000 0.465 104 M N 1.877 121.510 119.600 0.055 0.000 2.631 104 M HA 0.276 4.756 4.480 -0.000 0.000 0.241 104 M C -0.408 175.910 176.300 0.030 0.000 1.255 104 M CA -0.160 55.160 55.300 0.033 0.000 0.983 104 M CB 0.127 32.748 32.600 0.035 0.000 1.580 104 M HN 0.137 nan 8.290 nan 0.000 0.464 105 S N 0.280 115.997 115.700 0.028 0.000 2.525 105 S HA 0.388 4.858 4.470 -0.000 0.000 0.290 105 S C 0.262 174.829 174.600 -0.055 0.000 1.152 105 S CA -0.943 57.264 58.200 0.011 0.000 1.072 105 S CB 1.454 64.694 63.200 0.067 0.000 1.027 105 S HN 0.503 nan 8.310 nan 0.000 0.500 106 S N 1.291 116.960 115.700 -0.052 0.000 2.549 106 S HA 0.506 4.976 4.470 -0.000 0.000 0.283 106 S C 1.128 175.650 174.600 -0.131 0.000 1.320 106 S CA 0.066 58.220 58.200 -0.077 0.000 1.058 106 S CB 0.298 63.467 63.200 -0.051 0.000 0.882 106 S HN 1.702 nan 8.310 nan 0.000 0.498 107 G N 0.976 109.685 108.800 -0.152 0.000 2.131 107 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.223 107 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.223 107 G C -0.184 174.528 174.900 -0.314 0.000 0.990 107 G CA -0.127 44.852 45.100 -0.202 0.000 0.671 107 G HN 1.434 nan 8.290 nan 0.000 0.521 108 V N 0.317 120.049 119.914 -0.304 0.000 2.733 108 V HA 0.752 4.872 4.120 -0.000 0.000 0.306 108 V C -0.049 175.899 176.094 -0.243 0.000 1.084 108 V CA -1.162 60.904 62.300 -0.390 0.000 0.905 108 V CB 2.099 33.591 31.823 -0.552 0.000 1.010 108 V HN 0.353 nan 8.190 nan 0.000 0.424 109 K N 2.886 123.144 120.400 -0.236 0.000 2.385 109 K HA 0.577 4.897 4.320 -0.000 0.000 0.248 109 K C -0.938 175.539 176.600 -0.205 0.000 0.955 109 K CA -0.850 55.334 56.287 -0.173 0.000 0.816 109 K CB 2.639 35.055 32.500 -0.141 0.000 1.250 109 K HN 0.664 nan 8.250 nan 0.000 0.434 110 K N 1.757 122.039 120.400 -0.197 0.000 2.185 110 K HA 0.174 4.493 4.320 -0.000 0.000 0.271 110 K C -0.540 175.747 176.600 -0.522 0.000 1.013 110 K CA -0.053 56.031 56.287 -0.338 0.000 0.943 110 K CB 1.025 33.349 32.500 -0.294 0.000 0.998 110 K HN 0.529 nan 8.250 nan 0.000 0.468 111 E N 1.142 120.892 120.200 -0.750 0.000 2.416 111 E HA 0.425 4.775 4.350 -0.000 0.000 0.273 111 E C -1.531 174.474 176.600 -0.992 0.000 0.935 111 E CA -0.796 55.178 56.400 -0.711 0.000 0.784 111 E CB 1.368 30.886 29.700 -0.304 0.000 1.301 111 E HN 0.251 nan 8.360 nan 0.000 0.454 112 F N -0.210 119.773 119.950 0.055 0.000 2.556 112 F HA 0.710 5.237 4.527 -0.000 0.000 0.314 112 F C 0.324 176.218 175.800 0.157 0.000 1.106 112 F CA -0.682 57.376 58.000 0.097 0.000 0.911 112 F CB 2.531 41.574 39.000 0.070 0.000 1.190 112 F HN 0.435 nan 8.300 nan 0.000 0.448 113 G N 0.722 109.736 108.800 0.356 0.000 2.760 113 G HA2 0.246 4.205 3.960 -0.000 0.000 0.296 113 G HA3 0.246 4.205 3.960 -0.000 0.000 0.296 113 G C 0.056 175.031 174.900 0.125 0.000 1.427 113 G CA -0.709 44.560 45.100 0.282 0.000 1.109 113 G HN 0.894 nan 8.290 nan 0.000 0.553 114 H N 1.348 120.446 119.070 0.046 0.000 2.518 114 H HA -0.127 4.429 4.556 -0.000 0.000 0.294 114 H C 1.264 176.546 175.328 -0.077 0.000 1.083 114 H CA 1.602 57.651 56.048 0.002 0.000 1.264 114 H CB 0.223 29.979 29.762 -0.010 0.000 1.370 114 H HN 0.599 nan 8.280 nan 0.000 0.560 115 E N 0.569 120.274 120.200 -0.825 0.000 2.452 115 E HA 0.032 4.382 4.350 -0.000 0.000 0.197 115 E C -0.319 175.901 176.600 -0.633 0.000 1.022 115 E CA -0.314 55.609 56.400 -0.794 0.000 0.890 115 E CB -0.221 28.861 29.700 -1.029 0.000 0.918 115 E HN 0.259 nan 8.360 nan 0.000 0.496 116 F N 1.454 121.321 119.950 -0.139 0.000 2.440 116 F HA 0.496 5.022 4.527 -0.000 0.000 0.328 116 F C 0.193 175.982 175.800 -0.018 0.000 1.070 116 F CA -0.962 56.995 58.000 -0.072 0.000 1.011 116 F CB 1.125 40.096 39.000 -0.049 0.000 1.226 116 F HN -0.273 nan 8.300 nan 0.000 0.491 117 D N 1.677 122.217 120.400 0.235 0.000 2.863 117 D HA 0.321 4.961 4.640 -0.000 0.000 0.245 117 D C -1.541 174.698 176.300 -0.101 0.000 1.211 117 D CA -0.381 53.647 54.000 0.047 0.000 0.888 117 D CB 2.558 43.439 40.800 0.135 0.000 1.483 117 D HN 0.326 nan 8.370 nan 0.000 0.533 118 L N 3.535 124.594 121.223 -0.272 0.000 2.272 118 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 118 L C -1.716 174.811 176.870 -0.571 0.000 1.032 118 L CA -0.291 54.379 54.840 -0.284 0.000 0.810 118 L CB 0.490 42.486 42.059 -0.105 0.000 1.205 118 L HN 0.221 nan 8.230 nan 0.000 0.422 119 Y N 3.247 123.272 120.300 -0.459 0.000 2.328 119 Y HA 0.542 5.092 4.550 -0.000 0.000 0.336 119 Y C -0.160 175.594 175.900 -0.244 0.000 0.960 119 Y CA -0.600 57.185 58.100 -0.524 0.000 1.134 119 Y CB 1.490 39.126 38.460 -1.373 0.000 1.166 119 Y HN 0.567 nan 8.280 nan 0.000 0.464 120 E N 1.924 122.271 120.200 0.245 0.000 2.183 120 E HA 0.168 4.518 4.350 -0.000 0.000 0.271 120 E C -0.774 176.077 176.600 0.419 0.000 0.919 120 E CA -1.144 55.445 56.400 0.316 0.000 0.781 120 E CB 1.263 31.063 29.700 0.167 0.000 1.140 120 E HN 0.433 nan 8.360 nan 0.000 0.402 121 N N 2.753 121.692 118.700 0.398 0.000 2.411 121 N HA -0.091 4.648 4.740 -0.000 0.000 0.265 121 N C 0.647 176.148 175.510 -0.015 0.000 1.266 121 N CA 0.495 53.597 53.050 0.086 0.000 0.889 121 N CB 0.785 39.469 38.487 0.329 0.000 1.069 121 N HN 0.501 nan 8.380 nan 0.000 0.476 122 K N 2.854 123.124 120.400 -0.216 0.000 2.152 122 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 122 K C 0.510 177.010 176.600 -0.167 0.000 1.048 122 K CA 1.388 57.577 56.287 -0.164 0.000 0.933 122 K CB 0.225 32.611 32.500 -0.190 0.000 0.721 122 K HN 0.514 nan 8.250 nan 0.000 0.447 123 D N -0.649 119.605 120.400 -0.243 0.000 2.310 123 D HA -0.136 4.503 4.640 -0.000 0.000 0.212 123 D C 0.389 176.289 176.300 -0.667 0.000 0.965 123 D CA 1.065 54.802 54.000 -0.437 0.000 0.879 123 D CB 0.088 40.560 40.800 -0.545 0.000 0.921 123 D HN 0.374 nan 8.370 nan 0.000 0.510 124 Y N -0.255 120.042 120.300 -0.005 0.000 2.658 124 Y HA 0.352 4.901 4.550 -0.000 0.000 0.276 124 Y C 0.328 176.229 175.900 0.001 0.000 1.167 124 Y CA -0.253 57.856 58.100 0.015 0.000 1.230 124 Y CB 0.382 38.870 38.460 0.046 0.000 1.144 124 Y HN -0.225 nan 8.280 nan 0.000 0.529 125 I N 0.574 121.144 120.570 0.000 0.000 2.447 125 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 125 I C -0.014 176.073 176.117 -0.050 0.000 1.023 125 I CA -1.123 60.161 61.300 -0.027 0.000 1.083 125 I CB 1.650 39.602 38.000 -0.080 0.000 1.245 125 I HN -0.033 nan 8.210 nan 0.000 0.434 126 R N 4.666 125.151 120.500 -0.026 0.000 2.486 126 R HA -0.075 4.264 4.340 -0.000 0.000 0.303 126 R C 0.800 177.122 176.300 0.036 0.000 0.958 126 R CA 0.322 56.424 56.100 0.004 0.000 1.077 126 R CB 0.340 30.657 30.300 0.029 0.000 0.921 126 R HN 0.748 nan 8.270 nan 0.000 0.406 127 N N 3.598 122.329 118.700 0.053 0.000 2.268 127 N HA 0.001 4.741 4.740 -0.000 0.000 0.204 127 N C -0.429 175.171 175.510 0.150 0.000 1.124 127 N CA -0.285 52.837 53.050 0.120 0.000 0.838 127 N CB -0.179 38.335 38.487 0.045 0.000 0.994 127 N HN 0.503 nan 8.380 nan 0.000 0.489 128 c N -0.914 117.763 118.600 0.128 0.000 2.667 128 c HA 0.750 5.320 4.570 -0.000 0.000 0.323 128 c C 0.250 174.406 174.090 0.109 0.000 1.214 128 c CA -1.716 54.658 56.329 0.074 0.000 1.721 128 c CB 0.287 42.818 42.510 0.035 0.000 2.275 128 c HN 0.182 nan 8.230 nan 0.000 0.491 129 I N 1.789 122.374 120.570 0.026 0.000 2.396 129 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 129 I C -0.148 175.990 176.117 0.036 0.000 0.999 129 I CA -0.325 60.992 61.300 0.027 0.000 1.310 129 I CB 1.091 39.044 38.000 -0.078 0.000 1.404 129 I HN 0.563 nan 8.210 nan 0.000 0.496 130 I N 5.609 126.213 120.570 0.056 0.000 2.359 130 I HA 0.383 4.553 4.170 -0.000 0.000 0.284 130 I C 0.879 177.018 176.117 0.038 0.000 1.018 130 I CA -0.037 61.288 61.300 0.043 0.000 1.173 130 I CB 0.866 38.895 38.000 0.047 0.000 1.326 130 I HN 0.956 nan 8.210 nan 0.000 0.462 131 G N 6.386 115.202 108.800 0.026 0.000 2.543 131 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.286 131 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.286 131 G C 0.740 175.655 174.900 0.025 0.000 1.153 131 G CA 0.156 45.271 45.100 0.025 0.000 0.968 131 G HN 0.602 nan 8.290 nan 0.000 0.544 132 K N 1.928 122.349 120.400 0.035 0.000 2.366 132 K HA 0.324 4.644 4.320 -0.000 0.000 0.198 132 K C 1.723 178.351 176.600 0.047 0.000 1.044 132 K CA 1.003 57.314 56.287 0.040 0.000 0.973 132 K CB -0.049 32.482 32.500 0.050 0.000 0.767 132 K HN 2.040 nan 8.250 nan 0.000 0.475 133 G N 2.645 111.477 108.800 0.053 0.000 2.149 133 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.235 133 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.235 133 G C 0.723 175.688 174.900 0.108 0.000 1.018 133 G CA 0.589 45.735 45.100 0.078 0.000 0.728 133 G HN 0.403 nan 8.290 nan 0.000 0.508 134 R N 0.668 121.218 120.500 0.083 0.000 2.092 134 R HA 0.050 4.390 4.340 -0.000 0.000 0.231 134 R C 2.485 178.823 176.300 0.063 0.000 1.119 134 R CA 2.431 58.573 56.100 0.069 0.000 0.970 134 R CB -1.035 29.303 30.300 0.062 0.000 0.864 134 R HN 0.808 nan 8.270 nan 0.000 0.440 135 S N -0.820 114.923 115.700 0.070 0.000 2.522 135 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 135 S C 0.333 174.965 174.600 0.053 0.000 0.986 135 S CA -0.495 57.734 58.200 0.049 0.000 0.929 135 S CB -0.653 62.574 63.200 0.045 0.000 0.769 135 S HN 0.403 nan 8.310 nan 0.000 0.529 136 Y N 3.319 123.610 120.300 -0.017 0.000 2.810 136 Y HA 0.145 4.695 4.550 -0.000 0.000 0.332 136 Y C 0.702 176.579 175.900 -0.038 0.000 1.243 136 Y CA 0.057 58.143 58.100 -0.024 0.000 1.537 136 Y CB 0.440 38.888 38.460 -0.019 0.000 1.265 136 Y HN -0.031 nan 8.280 nan 0.000 0.572 137 K N 5.116 125.044 120.400 -0.786 0.000 2.619 137 K HA 0.246 4.565 4.320 -0.000 0.000 0.201 137 K C 0.542 176.661 176.600 -0.801 0.000 1.090 137 K CA 0.359 56.280 56.287 -0.611 0.000 1.063 137 K CB 0.622 32.945 32.500 -0.295 0.000 0.810 137 K HN 0.861 nan 8.250 nan 0.000 0.506 138 G N 0.908 108.807 108.800 -1.502 0.000 2.631 138 G HA2 0.052 4.012 3.960 -0.000 0.000 0.271 138 G HA3 0.052 4.012 3.960 -0.000 0.000 0.271 138 G C 0.866 175.443 174.900 -0.539 0.000 1.302 138 G CA 0.179 44.807 45.100 -0.787 0.000 1.002 138 G HN 0.147 nan 8.290 nan 0.000 0.519 139 T N -2.944 111.424 114.554 -0.310 0.000 3.069 139 T HA 0.182 4.532 4.350 -0.000 0.000 0.252 139 T C 0.724 175.477 174.700 0.088 0.000 1.053 139 T CA -0.277 61.597 62.100 -0.375 0.000 0.964 139 T CB -0.007 68.741 68.868 -0.200 0.000 1.005 139 T HN 0.203 nan 8.240 nan 0.000 0.532 140 V N 3.811 123.841 119.914 0.193 0.000 2.557 140 V HA 0.219 4.339 4.120 -0.000 0.000 0.301 140 V C 1.100 177.354 176.094 0.268 0.000 1.026 140 V CA 0.764 63.190 62.300 0.209 0.000 1.137 140 V CB 0.558 32.478 31.823 0.163 0.000 0.917 140 V HN 0.769 nan 8.190 nan 0.000 0.484 141 S N 5.223 121.054 115.700 0.219 0.000 2.809 141 S HA 0.537 5.007 4.470 -0.000 0.000 0.248 141 S C -0.415 174.232 174.600 0.078 0.000 1.071 141 S CA -0.494 57.816 58.200 0.183 0.000 1.059 141 S CB -0.154 63.168 63.200 0.204 0.000 0.923 141 S HN 0.463 nan 8.310 nan 0.000 0.516 142 I N 1.543 122.149 120.570 0.061 0.000 2.865 142 I HA 0.435 4.605 4.170 -0.000 0.000 0.302 142 I C 0.130 176.254 176.117 0.012 0.000 1.140 142 I CA -0.931 60.384 61.300 0.025 0.000 1.021 142 I CB 2.630 40.645 38.000 0.026 0.000 1.233 142 I HN 0.264 nan 8.210 nan 0.000 0.427 143 T N -0.154 114.398 114.554 -0.004 0.000 2.847 143 T HA 0.345 4.695 4.350 -0.000 0.000 0.279 143 T C 0.907 175.599 174.700 -0.014 0.000 0.984 143 T CA -0.729 61.365 62.100 -0.010 0.000 0.988 143 T CB 1.411 70.264 68.868 -0.025 0.000 1.040 143 T HN 0.574 nan 8.240 nan 0.000 0.528 144 K N 0.802 121.191 120.400 -0.019 0.000 2.034 144 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 144 K C 2.484 179.070 176.600 -0.023 0.000 1.051 144 K CA 1.964 58.238 56.287 -0.022 0.000 0.931 144 K CB -0.653 31.830 32.500 -0.027 0.000 0.715 144 K HN 0.798 nan 8.250 nan 0.000 0.446 145 S N -0.215 115.468 115.700 -0.029 0.000 2.603 145 S HA 0.069 4.539 4.470 -0.000 0.000 0.229 145 S C 1.165 175.753 174.600 -0.020 0.000 0.972 145 S CA 0.485 58.669 58.200 -0.027 0.000 0.935 145 S CB -0.048 63.131 63.200 -0.035 0.000 0.769 145 S HN 0.510 nan 8.310 nan 0.000 0.536 146 G N 1.163 109.953 108.800 -0.016 0.000 2.171 146 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.238 146 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.238 146 G C -0.179 174.716 174.900 -0.008 0.000 1.039 146 G CA 0.077 45.171 45.100 -0.010 0.000 0.759 146 G HN 0.708 nan 8.290 nan 0.000 0.501 147 I N -0.756 119.806 120.570 -0.012 0.000 2.392 147 I HA 0.433 4.603 4.170 -0.000 0.000 0.295 147 I C 0.776 176.888 176.117 -0.009 0.000 0.985 147 I CA -1.141 60.153 61.300 -0.010 0.000 1.221 147 I CB 1.516 39.508 38.000 -0.013 0.000 1.366 147 I HN 0.062 nan 8.210 nan 0.000 0.467 148 K N 4.789 125.187 120.400 -0.004 0.000 2.447 148 K HA 0.165 4.485 4.320 -0.000 0.000 0.281 148 K C -0.409 176.178 176.600 -0.022 0.000 1.031 148 K CA -0.376 55.908 56.287 -0.005 0.000 1.019 148 K CB 0.461 32.961 32.500 -0.000 0.000 0.918 148 K HN 0.738 nan 8.250 nan 0.000 0.476 149 c N 2.891 121.465 118.600 -0.044 0.000 2.758 149 c HA 0.047 4.617 4.570 -0.000 0.000 0.371 149 c C 0.578 174.608 174.090 -0.101 0.000 1.342 149 c CA -0.378 55.891 56.329 -0.100 0.000 2.257 149 c CB 0.373 42.788 42.510 -0.158 0.000 2.621 149 c HN 0.798 nan 8.230 nan 0.000 0.730 150 Q N 1.148 120.864 119.800 -0.141 0.000 2.256 150 Q HA 0.354 4.693 4.340 -0.000 0.000 0.257 150 Q C -2.563 173.315 176.000 -0.202 0.000 0.936 150 Q CA -1.387 54.363 55.803 -0.089 0.000 0.903 150 Q CB 1.255 30.006 28.738 0.021 0.000 1.263 150 Q HN 0.416 nan 8.270 nan 0.000 0.440 151 P HA -0.069 nan 4.420 nan 0.000 0.265 151 P C -0.581 176.700 177.300 -0.031 0.000 1.193 151 P CA 0.233 63.284 63.100 -0.081 0.000 0.765 151 P CB 0.289 31.994 31.700 0.007 0.000 0.823 152 W N 1.354 122.689 121.300 0.057 0.000 2.392 152 W HA -0.110 4.550 4.660 -0.000 0.000 0.279 152 W C 2.116 178.797 176.519 0.270 0.000 1.225 152 W CA 1.072 58.502 57.345 0.143 0.000 1.233 152 W CB -1.017 28.491 29.460 0.080 0.000 1.122 152 W HN 0.281 nan 8.180 nan 0.000 0.561 153 S N -0.722 115.186 115.700 0.346 0.000 2.527 153 S HA 0.036 4.506 4.470 -0.000 0.000 0.222 153 S C 0.990 175.690 174.600 0.167 0.000 0.985 153 S CA 0.123 58.462 58.200 0.232 0.000 0.921 153 S CB -0.149 63.144 63.200 0.154 0.000 0.772 153 S HN -0.044 nan 8.310 nan 0.000 0.529 154 S N 1.178 116.981 115.700 0.171 0.000 2.617 154 S HA 0.377 4.847 4.470 -0.000 0.000 0.269 154 S C 0.707 175.384 174.600 0.129 0.000 1.292 154 S CA -0.177 58.090 58.200 0.112 0.000 1.010 154 S CB 0.759 64.007 63.200 0.080 0.000 0.944 154 S HN 0.199 nan 8.310 nan 0.000 0.536 155 M N 1.203 120.832 119.600 0.048 0.000 2.268 155 M HA 0.245 4.725 4.480 -0.000 0.000 0.355 155 M C 1.079 177.377 176.300 -0.003 0.000 0.938 155 M CA 0.127 55.430 55.300 0.005 0.000 1.025 155 M CB -0.739 31.829 32.600 -0.053 0.000 1.773 155 M HN 0.516 nan 8.290 nan 0.000 0.613 156 I N 1.960 122.533 120.570 0.005 0.000 2.032 156 I HA -0.251 3.918 4.170 -0.000 0.000 0.231 156 I C -0.354 175.724 176.117 -0.065 0.000 1.035 156 I CA 2.056 63.345 61.300 -0.019 0.000 1.312 156 I CB -1.676 36.322 38.000 -0.002 0.000 1.041 156 I HN 0.145 nan 8.210 nan 0.000 0.390 157 P HA -0.105 nan 4.420 nan 0.000 0.214 157 P C -0.327 176.630 177.300 -0.572 0.000 1.163 157 P CA 1.613 64.570 63.100 -0.238 0.000 0.883 157 P CB 0.003 31.719 31.700 0.027 0.000 0.788 158 H N -2.037 117.029 119.070 -0.007 0.000 2.667 158 H HA 0.408 4.963 4.556 -0.000 0.000 0.353 158 H C -0.569 174.719 175.328 -0.067 0.000 1.072 158 H CA -0.888 55.137 56.048 -0.038 0.000 1.214 158 H CB 1.187 30.921 29.762 -0.047 0.000 1.600 158 H HN -0.026 nan 8.280 nan 0.000 0.527 159 E N 4.204 124.422 120.200 0.029 0.000 2.197 159 E HA 0.252 4.602 4.350 -0.000 0.000 0.281 159 E C -0.708 175.877 176.600 -0.024 0.000 0.995 159 E CA -0.731 55.649 56.400 -0.033 0.000 0.808 159 E CB 0.685 30.359 29.700 -0.043 0.000 1.093 159 E HN 0.835 nan 8.360 nan 0.000 0.394 160 H N 0.672 119.685 119.070 -0.096 0.000 2.966 160 H HA 0.302 4.857 4.556 -0.000 0.000 0.330 160 H C -0.897 174.490 175.328 0.097 0.000 1.292 160 H CA -0.863 55.195 56.048 0.017 0.000 1.127 160 H CB 1.103 30.839 29.762 -0.044 0.000 1.863 160 H HN 0.364 nan 8.280 nan 0.000 0.543 161 S N -0.055 115.697 115.700 0.087 0.000 2.526 161 S HA 0.268 4.738 4.470 -0.000 0.000 0.245 161 S C -0.774 173.859 174.600 0.055 0.000 1.103 161 S CA -0.685 57.499 58.200 -0.026 0.000 1.095 161 S CB -1.103 62.053 63.200 -0.075 0.000 0.826 161 S HN 0.337 nan 8.310 nan 0.000 0.468 162 F N 2.379 122.708 119.950 0.631 0.000 2.441 162 F HA 0.426 4.953 4.527 -0.000 0.000 0.337 162 F C 0.147 176.257 175.800 0.518 0.000 1.182 162 F CA -1.082 57.292 58.000 0.623 0.000 1.279 162 F CB 0.390 39.789 39.000 0.664 0.000 1.614 162 F HN 0.168 nan 8.300 nan 0.000 0.574 163 L N 3.499 124.993 121.223 0.451 0.000 2.331 163 L HA 0.197 4.536 4.340 -0.000 0.000 0.278 163 L C -1.240 175.809 176.870 0.298 0.000 1.106 163 L CA -1.709 53.306 54.840 0.293 0.000 0.824 163 L CB 1.156 43.298 42.059 0.138 0.000 1.142 163 L HN 0.151 nan 8.230 nan 0.000 0.443 164 P HA -0.137 nan 4.420 nan 0.000 0.216 164 P C 1.618 178.980 177.300 0.104 0.000 1.150 164 P CA 1.197 64.374 63.100 0.129 0.000 0.843 164 P CB 0.451 32.201 31.700 0.085 0.000 0.787 165 S N -0.011 115.731 115.700 0.069 0.000 2.359 165 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 165 S C 2.064 176.664 174.600 0.000 0.000 1.038 165 S CA 2.133 60.341 58.200 0.013 0.000 1.051 165 S CB -1.398 61.800 63.200 -0.003 0.000 0.944 165 S HN 0.317 nan 8.310 nan 0.000 0.433 166 S N 0.289 115.991 115.700 0.005 0.000 2.419 166 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 166 S C 0.683 175.132 174.600 -0.251 0.000 1.016 166 S CA 0.918 59.032 58.200 -0.143 0.000 0.974 166 S CB -0.523 62.552 63.200 -0.209 0.000 0.786 166 S HN 0.586 nan 8.310 nan 0.000 0.492 167 Y N 2.520 122.821 120.300 0.001 0.000 2.839 167 Y HA 0.383 4.933 4.550 -0.000 0.000 0.361 167 Y C 0.512 176.392 175.900 -0.034 0.000 1.008 167 Y CA -0.989 57.105 58.100 -0.009 0.000 1.534 167 Y CB -0.048 38.409 38.460 -0.006 0.000 1.395 167 Y HN 0.017 nan 8.280 nan 0.000 0.534 168 R N 0.101 120.636 120.500 0.058 0.000 2.585 168 R HA 0.236 4.576 4.340 -0.000 0.000 0.275 168 R C 1.205 177.530 176.300 0.042 0.000 1.018 168 R CA 1.128 57.247 56.100 0.031 0.000 1.072 168 R CB 0.191 30.491 30.300 -0.001 0.000 0.953 168 R HN 0.741 nan 8.270 nan 0.000 0.419 169 G N 2.067 110.888 108.800 0.036 0.000 2.234 169 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.235 169 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.235 169 G C 0.725 175.637 174.900 0.020 0.000 0.997 169 G CA 0.087 45.206 45.100 0.031 0.000 0.623 169 G HN 0.466 nan 8.290 nan 0.000 0.514 170 K N 0.768 121.180 120.400 0.019 0.000 2.387 170 K HA 0.349 4.669 4.320 -0.000 0.000 0.198 170 K C 0.687 177.208 176.600 -0.132 0.000 1.022 170 K CA 0.336 56.597 56.287 -0.044 0.000 1.128 170 K CB -0.008 32.474 32.500 -0.030 0.000 0.853 170 K HN 0.370 nan 8.250 nan 0.000 0.523 171 D N 0.806 121.158 120.400 -0.080 0.000 2.755 171 D HA -0.209 4.430 4.640 -0.000 0.000 0.227 171 D C -1.114 175.089 176.300 -0.162 0.000 1.211 171 D CA 0.431 54.385 54.000 -0.077 0.000 0.663 171 D CB -0.753 40.012 40.800 -0.059 0.000 0.983 171 D HN 0.210 nan 8.370 nan 0.000 0.407 172 L N 1.667 122.724 121.223 -0.276 0.000 2.387 172 L HA 0.213 4.553 4.340 -0.000 0.000 0.267 172 L C 0.880 177.646 176.870 -0.173 0.000 1.197 172 L CA -0.101 54.383 54.840 -0.594 0.000 1.070 172 L CB 0.063 41.654 42.059 -0.781 0.000 1.349 172 L HN 0.153 nan 8.230 nan 0.000 0.422 173 Q N 1.627 121.456 119.800 0.048 0.000 2.351 173 Q HA 0.396 4.735 4.340 -0.000 0.000 0.273 173 Q C -0.030 175.997 176.000 0.044 0.000 1.077 173 Q CA -0.962 54.925 55.803 0.139 0.000 0.843 173 Q CB 2.543 31.393 28.738 0.185 0.000 1.367 173 Q HN 0.317 nan 8.270 nan 0.000 0.449 174 E N 1.466 121.629 120.200 -0.062 0.000 3.401 174 E HA -0.273 4.077 4.350 -0.000 0.000 0.352 174 E C 0.212 176.715 176.600 -0.162 0.000 1.523 174 E CA 1.756 58.006 56.400 -0.249 0.000 1.794 174 E CB -0.915 28.332 29.700 -0.755 0.000 1.792 174 E HN 1.015 nan 8.360 nan 0.000 0.471 175 N N 0.657 119.144 118.700 -0.354 0.000 2.480 175 N HA 0.056 4.796 4.740 -0.000 0.000 0.281 175 N C -0.890 174.566 175.510 -0.089 0.000 1.381 175 N CA -0.146 52.763 53.050 -0.236 0.000 0.903 175 N CB -0.210 38.161 38.487 -0.194 0.000 1.274 175 N HN 0.120 nan 8.380 nan 0.000 0.505 176 Y N 0.669 121.111 120.300 0.238 0.000 2.425 176 Y HA 0.172 4.722 4.550 -0.000 0.000 0.331 176 Y C 1.310 177.393 175.900 0.304 0.000 1.157 176 Y CA -1.370 56.868 58.100 0.230 0.000 1.372 176 Y CB 0.362 38.928 38.460 0.176 0.000 1.253 176 Y HN 0.103 nan 8.280 nan 0.000 0.536 177 c N 5.945 124.777 118.600 0.387 0.000 2.642 177 c HA 0.334 4.904 4.570 -0.000 0.000 0.420 177 c C 0.631 174.897 174.090 0.293 0.000 1.349 177 c CA -0.452 56.030 56.329 0.254 0.000 1.821 177 c CB -1.065 41.541 42.510 0.160 0.000 2.637 177 c HN 0.680 nan 8.230 nan 0.000 0.605 178 R N 2.116 122.676 120.500 0.100 0.000 2.781 178 R HA 0.395 4.735 4.340 -0.000 0.000 0.269 178 R C -1.221 174.880 176.300 -0.332 0.000 1.025 178 R CA -0.749 55.297 56.100 -0.089 0.000 0.914 178 R CB 1.445 31.527 30.300 -0.364 0.000 1.236 178 R HN 0.649 nan 8.270 nan 0.000 0.465 179 N N 0.866 119.448 118.700 -0.196 0.000 2.725 179 N HA 0.300 5.039 4.740 -0.000 0.000 0.248 179 N C -2.270 173.214 175.510 -0.044 0.000 1.402 179 N CA -1.550 51.473 53.050 -0.046 0.000 0.766 179 N CB 1.130 39.687 38.487 0.116 0.000 1.223 179 N HN 0.091 nan 8.380 nan 0.000 0.515 180 P HA -0.134 nan 4.420 nan 0.000 0.215 180 P C 1.019 178.395 177.300 0.127 0.000 1.157 180 P CA 1.307 64.328 63.100 -0.132 0.000 0.874 180 P CB 0.385 31.800 31.700 -0.476 0.000 0.790 181 R N -2.502 118.124 120.500 0.211 0.000 2.112 181 R HA 0.224 4.564 4.340 -0.000 0.000 0.216 181 R C 1.599 177.995 176.300 0.159 0.000 1.080 181 R CA 1.282 57.525 56.100 0.238 0.000 0.996 181 R CB -1.006 29.455 30.300 0.269 0.000 0.902 181 R HN 0.306 nan 8.270 nan 0.000 0.449 182 G N 1.614 110.502 108.800 0.147 0.000 2.143 182 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.175 182 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.175 182 G C -0.357 174.604 174.900 0.101 0.000 1.004 182 G CA -0.277 44.890 45.100 0.110 0.000 0.671 182 G HN 0.288 nan 8.290 nan 0.000 0.512 183 E N -0.172 120.098 120.200 0.118 0.000 2.492 183 E HA 0.153 4.502 4.350 -0.000 0.000 0.266 183 E C 1.324 177.955 176.600 0.052 0.000 1.047 183 E CA 0.568 57.008 56.400 0.067 0.000 0.968 183 E CB 0.491 30.203 29.700 0.020 0.000 0.960 183 E HN 0.456 nan 8.360 nan 0.000 0.452 184 E N 1.902 122.117 120.200 0.026 0.000 2.130 184 E HA -0.196 4.153 4.350 -0.000 0.000 0.196 184 E C 1.824 178.435 176.600 0.018 0.000 0.998 184 E CA 1.664 58.076 56.400 0.020 0.000 0.806 184 E CB -0.295 29.410 29.700 0.008 0.000 0.738 184 E HN 0.704 nan 8.360 nan 0.000 0.459 185 G N -0.506 108.298 108.800 0.007 0.000 2.586 185 G HA2 0.119 4.079 3.960 -0.000 0.000 0.215 185 G HA3 0.119 4.079 3.960 -0.000 0.000 0.215 185 G C 0.826 175.755 174.900 0.049 0.000 1.128 185 G CA 0.499 45.606 45.100 0.011 0.000 0.774 185 G HN 0.678 nan 8.290 nan 0.000 0.543 186 G N -0.450 108.396 108.800 0.075 0.000 2.750 186 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.228 186 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.228 186 G C -2.520 172.475 174.900 0.159 0.000 1.367 186 G CA -0.497 44.651 45.100 0.081 0.000 0.871 186 G HN 0.306 nan 8.290 nan 0.000 0.560 187 P HA 0.244 nan 4.420 nan 0.000 0.264 187 P C 0.280 177.701 177.300 0.202 0.000 1.179 187 P CA 1.198 64.349 63.100 0.084 0.000 0.763 187 P CB 0.182 31.831 31.700 -0.084 0.000 0.806 188 W N 1.679 122.978 121.300 -0.001 0.000 2.962 188 W HA 0.640 5.299 4.660 -0.000 0.000 0.405 188 W C -1.588 174.885 176.519 -0.076 0.000 1.121 188 W CA -0.853 56.460 57.345 -0.054 0.000 1.164 188 W CB 0.404 29.805 29.460 -0.099 0.000 1.489 188 W HN 0.710 nan 8.180 nan 0.000 0.599 189 c N -0.825 117.828 118.600 0.089 0.000 3.253 189 c HA 0.661 5.231 4.570 -0.000 0.000 0.342 189 c C -1.224 172.661 174.090 -0.342 0.000 1.306 189 c CA -0.966 55.057 56.329 -0.510 0.000 1.207 189 c CB 0.545 42.799 42.510 -0.428 0.000 1.479 189 c HN 0.534 nan 8.230 nan 0.000 0.469 190 F N 1.927 121.630 119.950 -0.411 0.000 2.399 190 F HA 0.529 5.056 4.527 -0.000 0.000 0.342 190 F C 1.361 177.006 175.800 -0.258 0.000 1.106 190 F CA 0.414 58.260 58.000 -0.257 0.000 1.196 190 F CB 1.286 40.083 39.000 -0.338 0.000 1.163 190 F HN 0.700 nan 8.300 nan 0.000 0.547 191 T N 1.084 115.596 114.554 -0.070 0.000 2.889 191 T HA 0.112 4.462 4.350 -0.000 0.000 0.291 191 T C 1.080 175.812 174.700 0.053 0.000 0.995 191 T CA -0.348 61.724 62.100 -0.047 0.000 1.092 191 T CB 1.119 69.952 68.868 -0.060 0.000 0.954 191 T HN 0.710 nan 8.240 nan 0.000 0.506 192 S N 2.119 117.848 115.700 0.049 0.000 2.595 192 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 192 S C 0.679 175.347 174.600 0.113 0.000 0.974 192 S CA -0.016 58.233 58.200 0.080 0.000 0.942 192 S CB -0.370 62.850 63.200 0.033 0.000 0.766 192 S HN 0.712 nan 8.310 nan 0.000 0.536 193 N N 1.999 120.772 118.700 0.122 0.000 2.414 193 N HA 0.221 4.961 4.740 -0.000 0.000 0.256 193 N C -2.258 173.388 175.510 0.227 0.000 1.029 193 N CA -1.858 51.264 53.050 0.119 0.000 0.948 193 N CB 1.565 40.089 38.487 0.061 0.000 1.102 193 N HN -0.037 nan 8.380 nan 0.000 0.496 194 P HA -0.148 nan 4.420 nan 0.000 0.216 194 P C 0.874 178.261 177.300 0.145 0.000 1.150 194 P CA 1.016 64.166 63.100 0.083 0.000 0.843 194 P CB 0.334 32.039 31.700 0.008 0.000 0.787 195 E N -0.618 119.647 120.200 0.107 0.000 2.274 195 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 195 E C 0.036 176.694 176.600 0.097 0.000 0.996 195 E CA 0.595 57.046 56.400 0.084 0.000 0.840 195 E CB 0.010 29.735 29.700 0.041 0.000 0.772 195 E HN 0.061 nan 8.360 nan 0.000 0.491 196 V N 2.153 122.136 119.914 0.115 0.000 2.350 196 V HA 0.242 4.362 4.120 -0.000 0.000 0.285 196 V C 1.111 177.180 176.094 -0.043 0.000 1.014 196 V CA -0.553 61.758 62.300 0.019 0.000 0.831 196 V CB 1.522 33.318 31.823 -0.046 0.000 1.000 196 V HN 0.038 nan 8.190 nan 0.000 0.433 197 R N 3.513 123.988 120.500 -0.041 0.000 2.096 197 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 197 R C 0.396 176.617 176.300 -0.131 0.000 1.134 197 R CA 1.934 57.947 56.100 -0.143 0.000 0.917 197 R CB -0.179 30.289 30.300 0.279 0.000 0.832 197 R HN 0.786 nan 8.270 nan 0.000 0.430 198 Y N -1.572 118.649 120.300 -0.131 0.000 2.677 198 Y HA 0.688 5.238 4.550 -0.000 0.000 0.334 198 Y C -1.168 174.642 175.900 -0.150 0.000 1.154 198 Y CA -1.701 56.292 58.100 -0.178 0.000 1.070 198 Y CB 1.610 39.867 38.460 -0.339 0.000 1.294 198 Y HN 0.078 nan 8.280 nan 0.000 0.475 199 E N 0.711 120.875 120.200 -0.061 0.000 2.388 199 E HA 0.502 4.852 4.350 -0.000 0.000 0.282 199 E C -2.002 174.649 176.600 0.084 0.000 1.026 199 E CA -0.805 55.536 56.400 -0.098 0.000 0.820 199 E CB 2.653 32.276 29.700 -0.128 0.000 1.226 199 E HN 0.706 nan 8.360 nan 0.000 0.432 200 V N 1.918 121.870 119.914 0.063 0.000 3.051 200 V HA 0.147 4.267 4.120 -0.000 0.000 0.306 200 V C 0.090 176.220 176.094 0.060 0.000 1.083 200 V CA -0.195 62.175 62.300 0.118 0.000 1.104 200 V CB 0.877 32.734 31.823 0.057 0.000 1.027 200 V HN 0.750 nan 8.190 nan 0.000 0.483 201 c N 2.233 120.867 118.600 0.056 0.000 2.376 201 c HA 0.335 4.905 4.570 -0.000 0.000 0.335 201 c C 0.467 174.538 174.090 -0.033 0.000 1.229 201 c CA -0.794 55.537 56.329 0.004 0.000 1.867 201 c CB 0.890 43.400 42.510 -0.000 0.000 2.319 201 c HN 0.864 nan 8.230 nan 0.000 0.515 202 D N 2.133 122.511 120.400 -0.036 0.000 2.600 202 D HA 0.314 4.954 4.640 -0.000 0.000 0.226 202 D C -0.282 175.976 176.300 -0.071 0.000 1.119 202 D CA 0.321 54.294 54.000 -0.046 0.000 1.051 202 D CB -0.337 40.444 40.800 -0.031 0.000 1.106 202 D HN 0.398 nan 8.370 nan 0.000 0.491 203 I N 2.667 123.166 120.570 -0.118 0.000 2.378 203 I HA 0.303 4.472 4.170 -0.000 0.000 0.291 203 I C -1.877 174.163 176.117 -0.128 0.000 0.992 203 I CA -2.391 58.810 61.300 -0.164 0.000 1.154 203 I CB 1.747 39.526 38.000 -0.368 0.000 1.315 203 I HN 0.038 nan 8.210 nan 0.000 0.448 204 P HA -0.046 nan 4.420 nan 0.000 0.263 204 P C -0.727 176.545 177.300 -0.047 0.000 1.175 204 P CA -0.108 62.962 63.100 -0.051 0.000 0.761 204 P CB 0.395 32.077 31.700 -0.030 0.000 0.794 205 Q N 2.159 121.941 119.800 -0.030 0.000 2.288 205 Q HA 0.112 4.452 4.340 -0.000 0.000 0.254 205 Q C 0.584 176.581 176.000 -0.005 0.000 0.932 205 Q CA 0.050 55.843 55.803 -0.017 0.000 0.902 205 Q CB 0.207 28.938 28.738 -0.012 0.000 1.203 205 Q HN 0.493 nan 8.270 nan 0.000 0.415 206 c N 0.940 119.544 118.600 0.006 0.000 2.388 206 c HA -0.133 4.437 4.570 -0.000 0.000 0.277 206 c C 1.188 175.282 174.090 0.006 0.000 1.210 206 c CA 1.250 57.586 56.329 0.011 0.000 1.743 206 c CB -1.055 41.467 42.510 0.020 0.000 2.047 206 c HN 0.921 nan 8.230 nan 0.000 0.458 207 S N 2.989 118.692 115.700 0.006 0.000 2.962 207 S HA 0.148 4.617 4.470 -0.000 0.000 0.320 207 S C 0.423 175.024 174.600 0.001 0.000 1.186 207 S CA -0.137 58.065 58.200 0.004 0.000 1.180 207 S CB -0.520 62.683 63.200 0.005 0.000 1.491 207 S HN 0.655 nan 8.310 nan 0.000 0.556 208 E N 0.000 120.200 120.200 -0.001 0.000 2.725 208 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 208 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 208 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440