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 2jhv_1_B DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR KGVKIDKTDY MVGSYGPRAA AYEFLTPVEE DATA SEQUENCE APKGMLARGS YSIKSRFTDD DKTDHLSWEW NLTIKKDW 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 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A C 0.000 177.600 177.584 0.026 0.000 1.274 65 A CA 0.000 52.057 52.037 0.034 0.000 0.836 65 A CB 0.000 19.020 19.000 0.034 0.000 0.831 66 M N 0.117 119.729 119.600 0.020 0.000 2.703 66 M HA 0.085 4.568 4.480 0.004 0.000 0.253 66 M C -0.506 175.804 176.300 0.017 0.000 1.060 66 M CA 1.634 56.945 55.300 0.018 0.000 1.059 66 M CB -0.779 31.829 32.600 0.013 0.000 1.399 66 M HN 0.214 nan 8.290 nan 0.000 0.526 67 V N 3.505 123.430 119.914 0.019 0.000 2.304 67 V HA 0.356 4.478 4.120 0.004 0.000 0.269 67 V C -2.025 174.087 176.094 0.031 0.000 1.036 67 V CA -1.566 60.746 62.300 0.020 0.000 0.840 67 V CB 0.346 32.178 31.823 0.014 0.000 1.036 67 V HN 0.254 nan 8.190 nan 0.000 0.466 68 P HA 0.140 nan 4.420 nan 0.000 0.271 68 P C 0.842 178.177 177.300 0.059 0.000 1.233 68 P CA -0.144 62.990 63.100 0.057 0.000 0.789 68 P CB 0.727 32.469 31.700 0.071 0.000 0.951 69 N N 0.279 119.023 118.700 0.074 0.000 2.120 69 N HA -0.076 4.667 4.740 0.004 0.000 0.188 69 N C -0.249 175.301 175.510 0.065 0.000 1.024 69 N CA 1.146 54.241 53.050 0.075 0.000 0.852 69 N CB -0.060 38.481 38.487 0.090 0.000 1.003 69 N HN 0.108 nan 8.380 nan 0.000 0.424 70 V N 0.757 120.700 119.914 0.048 0.000 2.540 70 V HA 0.466 4.588 4.120 0.004 0.000 0.302 70 V C -0.853 175.255 176.094 0.024 0.000 1.035 70 V CA -0.877 61.413 62.300 -0.016 0.000 0.873 70 V CB 1.991 33.610 31.823 -0.340 0.000 0.992 70 V HN -0.157 nan 8.190 nan 0.000 0.428 71 V N 5.221 125.146 119.914 0.018 0.000 2.447 71 V HA 0.361 4.484 4.120 0.004 0.000 0.292 71 V C -0.174 175.896 176.094 -0.040 0.000 1.021 71 V CA -0.698 61.604 62.300 0.004 0.000 0.850 71 V CB 1.937 33.756 31.823 -0.007 0.000 1.005 71 V HN 0.612 nan 8.190 nan 0.000 0.426 72 V N 4.774 124.638 119.914 -0.083 0.000 2.470 72 V HA 0.216 4.338 4.120 0.004 0.000 0.276 72 V C 1.390 177.361 176.094 -0.206 0.000 1.040 72 V CA 0.861 63.033 62.300 -0.213 0.000 1.008 72 V CB 1.041 32.688 31.823 -0.293 0.000 0.990 72 V HN 1.084 nan 8.190 nan 0.000 0.477 73 T N 0.857 115.287 114.554 -0.208 0.000 2.999 73 T HA 0.445 4.797 4.350 0.004 0.000 0.247 73 T C 0.678 175.252 174.700 -0.211 0.000 1.012 73 T CA 0.477 62.472 62.100 -0.175 0.000 1.048 73 T CB 0.747 69.534 68.868 -0.134 0.000 1.020 73 T HN 0.984 nan 8.240 nan 0.000 0.478 74 G N 0.609 109.257 108.800 -0.255 0.000 2.646 74 G HA2 0.598 4.560 3.960 0.004 0.000 0.291 74 G HA3 0.598 4.560 3.960 0.004 0.000 0.291 74 G C -2.364 172.365 174.900 -0.286 0.000 1.445 74 G CA -0.900 44.040 45.100 -0.267 0.000 0.814 74 G HN 0.499 nan 8.290 nan 0.000 0.495 75 L N 0.329 121.373 121.223 -0.298 0.000 2.386 75 L HA 0.910 5.253 4.340 0.004 0.000 0.271 75 L C -0.836 175.889 176.870 -0.241 0.000 0.993 75 L CA -0.492 54.207 54.840 -0.234 0.000 0.819 75 L CB 2.405 44.342 42.059 -0.203 0.000 1.294 75 L HN 0.589 nan 8.230 nan 0.000 0.414 76 T N 5.098 119.527 114.554 -0.209 0.000 2.921 76 T HA 0.451 4.803 4.350 0.004 0.000 0.297 76 T C -0.557 174.026 174.700 -0.194 0.000 1.013 76 T CA -0.479 61.485 62.100 -0.227 0.000 0.990 76 T CB 1.639 70.404 68.868 -0.172 0.000 1.023 76 T HN 0.427 nan 8.240 nan 0.000 0.447 77 L N 2.855 123.913 121.223 -0.274 0.000 2.283 77 L HA 0.420 4.762 4.340 0.004 0.000 0.287 77 L C -0.127 176.679 176.870 -0.106 0.000 1.073 77 L CA -0.922 53.836 54.840 -0.137 0.000 0.822 77 L CB 0.701 42.600 42.059 -0.265 0.000 1.186 77 L HN 0.383 nan 8.230 nan 0.000 0.436 78 V N 3.255 123.165 119.914 -0.007 0.000 2.372 78 V HA 0.101 4.223 4.120 0.004 0.000 0.261 78 V C 0.087 176.217 176.094 0.060 0.000 1.055 78 V CA -0.220 62.073 62.300 -0.011 0.000 0.930 78 V CB 1.005 32.813 31.823 -0.025 0.000 1.031 78 V HN 0.875 nan 8.190 nan 0.000 0.479 79 C N 4.566 123.880 119.300 0.024 0.000 2.478 79 C HA 0.379 4.842 4.460 0.004 0.000 0.334 79 C C 1.784 176.771 174.990 -0.005 0.000 1.106 79 C CA -0.249 58.813 59.018 0.073 0.000 1.363 79 C CB 0.667 28.475 27.740 0.113 0.000 1.941 79 C HN 0.948 nan 8.230 nan 0.000 0.436 80 S N 2.461 118.166 115.700 0.008 0.000 2.387 80 S HA -0.165 4.308 4.470 0.004 0.000 0.230 80 S C 1.872 176.437 174.600 -0.058 0.000 1.035 80 S CA 2.139 60.322 58.200 -0.027 0.000 1.014 80 S CB -0.037 63.162 63.200 -0.001 0.000 0.836 80 S HN 0.930 nan 8.310 nan 0.000 0.466 81 S N 1.592 117.289 115.700 -0.005 0.000 2.481 81 S HA 0.260 4.732 4.470 0.004 0.000 0.231 81 S C 0.904 175.246 174.600 -0.431 0.000 0.996 81 S CA 0.387 58.568 58.200 -0.031 0.000 0.942 81 S CB -0.287 63.082 63.200 0.281 0.000 0.768 81 S HN 0.610 nan 8.310 nan 0.000 0.520 82 A N 3.326 125.811 122.820 -0.558 0.000 2.450 82 A HA 0.385 4.707 4.320 0.004 0.000 0.255 82 A C -0.552 176.593 177.584 -0.731 0.000 1.096 82 A CA -1.283 50.110 52.037 -1.073 0.000 0.778 82 A CB 0.164 18.793 19.000 -0.619 0.000 1.031 82 A HN 0.198 nan 8.150 nan 0.000 0.494 83 P HA 0.055 nan 4.420 nan 0.000 0.226 83 P C 0.684 177.823 177.300 -0.267 0.000 1.153 83 P CA 1.499 64.332 63.100 -0.446 0.000 0.777 83 P CB 0.308 31.764 31.700 -0.406 0.000 0.794 84 G N 0.142 108.787 108.800 -0.258 0.000 2.866 84 G HA2 0.573 4.536 3.960 0.004 0.000 0.289 84 G HA3 0.573 4.536 3.960 0.004 0.000 0.289 84 G C -3.135 171.669 174.900 -0.160 0.000 1.396 84 G CA -1.141 43.864 45.100 -0.158 0.000 0.848 84 G HN -0.154 nan 8.290 nan 0.000 0.515 85 P HA 0.468 nan 4.420 nan 0.000 0.278 85 P C -0.672 176.527 177.300 -0.169 0.000 1.238 85 P CA -0.356 62.664 63.100 -0.133 0.000 0.794 85 P CB 1.387 33.031 31.700 -0.093 0.000 0.955 86 L N 1.891 122.942 121.223 -0.287 0.000 2.594 86 L HA 0.375 4.718 4.340 0.004 0.000 0.245 86 L C -0.034 176.437 176.870 -0.666 0.000 1.460 86 L CA -0.018 54.434 54.840 -0.646 0.000 0.865 86 L CB 0.410 42.051 42.059 -0.696 0.000 1.131 86 L HN 0.326 nan 8.230 nan 0.000 0.506 87 E N 1.608 121.636 120.200 -0.286 0.000 2.272 87 E HA 0.623 4.976 4.350 0.004 0.000 0.269 87 E C -1.157 175.433 176.600 -0.017 0.000 0.877 87 E CA -0.586 55.721 56.400 -0.155 0.000 0.755 87 E CB 3.026 32.649 29.700 -0.128 0.000 1.192 87 E HN 0.229 nan 8.360 nan 0.000 0.422 88 L N 2.022 123.160 121.223 -0.141 0.000 2.296 88 L HA 0.387 4.729 4.340 0.004 0.000 0.286 88 L C -0.365 176.368 176.870 -0.229 0.000 1.023 88 L CA -0.959 53.679 54.840 -0.335 0.000 0.812 88 L CB 1.220 42.806 42.059 -0.788 0.000 1.223 88 L HN 0.478 nan 8.230 nan 0.000 0.421 89 D N 3.613 123.963 120.400 -0.084 0.000 2.352 89 D HA 0.163 4.805 4.640 0.004 0.000 0.245 89 D C 0.543 176.890 176.300 0.079 0.000 1.224 89 D CA 0.093 54.082 54.000 -0.019 0.000 0.879 89 D CB 1.108 41.918 40.800 0.018 0.000 1.057 89 D HN 0.427 nan 8.370 nan 0.000 0.491 90 L N 3.011 124.195 121.223 -0.066 0.000 2.611 90 L HA 0.036 4.378 4.340 0.004 0.000 0.229 90 L C 2.038 178.861 176.870 -0.079 0.000 1.137 90 L CA 0.270 55.052 54.840 -0.097 0.000 0.901 90 L CB -0.056 41.744 42.059 -0.431 0.000 1.098 90 L HN 0.416 nan 8.230 nan 0.000 0.456 91 T N -3.926 110.598 114.554 -0.050 0.000 3.065 91 T HA 0.155 4.508 4.350 0.004 0.000 0.252 91 T C 1.036 175.721 174.700 -0.024 0.000 1.099 91 T CA 0.323 62.399 62.100 -0.040 0.000 1.063 91 T CB 0.213 69.056 68.868 -0.041 0.000 0.948 91 T HN 0.227 nan 8.240 nan 0.000 0.506 92 G N 0.629 109.424 108.800 -0.009 0.000 2.606 92 G HA2 0.429 4.391 3.960 0.004 0.000 0.262 92 G HA3 0.429 4.391 3.960 0.004 0.000 0.262 92 G C -1.156 173.689 174.900 -0.092 0.000 1.394 92 G CA -0.616 44.471 45.100 -0.022 0.000 1.044 92 G HN 0.258 nan 8.290 nan 0.000 0.553 93 D N -0.019 120.305 120.400 -0.127 0.000 2.344 93 D HA 0.131 4.774 4.640 0.004 0.000 0.253 93 D C 1.487 177.494 176.300 -0.488 0.000 1.255 93 D CA -0.118 53.762 54.000 -0.200 0.000 0.894 93 D CB 0.594 41.317 40.800 -0.128 0.000 1.067 93 D HN 0.150 nan 8.370 nan 0.000 0.492 94 L N 2.870 123.800 121.223 -0.488 0.000 2.313 94 L HA 0.004 4.347 4.340 0.004 0.000 0.214 94 L C 1.926 178.400 176.870 -0.659 0.000 1.119 94 L CA 0.413 54.774 54.840 -0.798 0.000 0.809 94 L CB -0.082 41.854 42.059 -0.205 0.000 0.933 94 L HN 0.382 nan 8.230 nan 0.000 0.449 95 E N 0.138 120.134 120.200 -0.341 0.000 2.274 95 E HA -0.118 4.235 4.350 0.004 0.000 0.194 95 E C 2.170 178.695 176.600 -0.125 0.000 0.996 95 E CA 0.798 57.102 56.400 -0.160 0.000 0.840 95 E CB 0.147 29.793 29.700 -0.091 0.000 0.772 95 E HN 0.236 nan 8.360 nan 0.000 0.491 96 S N -0.043 115.535 115.700 -0.204 0.000 2.402 96 S HA -0.075 4.398 4.470 0.004 0.000 0.229 96 S C 1.220 175.891 174.600 0.119 0.000 1.021 96 S CA 0.544 58.715 58.200 -0.049 0.000 0.974 96 S CB -0.296 62.871 63.200 -0.054 0.000 0.800 96 S HN 0.298 nan 8.310 nan 0.000 0.484 97 F N 2.118 122.103 119.950 0.057 0.000 2.333 97 F HA 0.007 4.537 4.527 0.004 0.000 0.300 97 F C 1.952 177.795 175.800 0.072 0.000 1.083 97 F CA 0.300 58.341 58.000 0.068 0.000 1.395 97 F CB -0.813 38.279 39.000 0.153 0.000 1.056 97 F HN 0.206 nan 8.300 nan 0.000 0.529 98 K N 0.034 120.570 120.400 0.225 0.000 2.296 98 K HA -0.039 4.283 4.320 0.004 0.000 0.200 98 K C 1.392 178.045 176.600 0.088 0.000 1.048 98 K CA 0.651 57.021 56.287 0.138 0.000 0.966 98 K CB 0.001 32.548 32.500 0.080 0.000 0.754 98 K HN 0.064 nan 8.250 nan 0.000 0.466 99 K N 0.942 121.392 120.400 0.083 0.000 2.410 99 K HA 0.141 4.463 4.320 0.004 0.000 0.200 99 K C 0.300 176.940 176.600 0.067 0.000 1.023 99 K CA 0.235 56.558 56.287 0.060 0.000 1.149 99 K CB 0.661 33.187 32.500 0.044 0.000 0.859 99 K HN 0.204 nan 8.250 nan 0.000 0.514 100 Q N -0.351 119.501 119.800 0.086 0.000 2.385 100 Q HA 0.445 4.788 4.340 0.004 0.000 0.262 100 Q C -0.859 175.149 176.000 0.013 0.000 1.050 100 Q CA -0.585 55.249 55.803 0.052 0.000 0.903 100 Q CB 2.151 30.922 28.738 0.056 0.000 1.325 100 Q HN -0.066 nan 8.270 nan 0.000 0.485 101 S N -0.387 115.287 115.700 -0.044 0.000 2.556 101 S HA 0.522 4.995 4.470 0.004 0.000 0.280 101 S C -1.925 172.660 174.600 -0.026 0.000 1.141 101 S CA -0.654 57.528 58.200 -0.030 0.000 0.883 101 S CB 0.464 63.702 63.200 0.064 0.000 1.103 101 S HN 0.367 nan 8.310 nan 0.000 0.453 102 F N 2.387 122.441 119.950 0.174 0.000 2.404 102 F HA 0.515 5.045 4.527 0.004 0.000 0.345 102 F C 0.432 176.309 175.800 0.128 0.000 1.110 102 F CA -0.963 57.121 58.000 0.139 0.000 1.130 102 F CB 1.200 40.290 39.000 0.149 0.000 1.129 102 F HN 0.203 nan 8.300 nan 0.000 0.500 103 V N 5.338 125.455 119.914 0.337 0.000 2.439 103 V HA 0.399 4.521 4.120 0.004 0.000 0.282 103 V C -0.040 176.192 176.094 0.231 0.000 1.039 103 V CA -0.645 61.791 62.300 0.228 0.000 0.913 103 V CB 1.429 33.375 31.823 0.205 0.000 0.983 103 V HN 0.512 nan 8.190 nan 0.000 0.460 104 L N 4.666 125.907 121.223 0.029 0.000 2.362 104 L HA 0.546 4.889 4.340 0.004 0.000 0.275 104 L C -0.019 176.548 176.870 -0.505 0.000 0.998 104 L CA -0.761 53.976 54.840 -0.171 0.000 0.820 104 L CB 2.093 44.071 42.059 -0.135 0.000 1.270 104 L HN 0.594 nan 8.230 nan 0.000 0.415 105 K N 3.134 122.799 120.400 -1.223 0.000 2.350 105 K HA 0.135 4.457 4.320 0.004 0.000 0.279 105 K C 0.034 176.360 176.600 -0.456 0.000 1.027 105 K CA -0.413 55.283 56.287 -0.985 0.000 0.969 105 K CB 0.800 32.364 32.500 -1.560 0.000 0.954 105 K HN 0.621 nan 8.250 nan 0.000 0.474 106 E N 2.783 122.817 120.200 -0.276 0.000 2.437 106 E HA 0.091 4.444 4.350 0.004 0.000 0.263 106 E C 0.674 177.226 176.600 -0.080 0.000 1.030 106 E CA 0.098 56.422 56.400 -0.127 0.000 0.934 106 E CB 0.349 30.002 29.700 -0.079 0.000 0.943 106 E HN 0.852 nan 8.360 nan 0.000 0.444 107 G N 1.365 110.153 108.800 -0.019 0.000 2.220 107 G HA2 -0.366 3.596 3.960 0.004 0.000 0.269 107 G HA3 -0.366 3.596 3.960 0.004 0.000 0.269 107 G C 0.453 175.383 174.900 0.049 0.000 0.977 107 G CA 0.367 45.475 45.100 0.014 0.000 0.634 107 G HN 1.147 nan 8.290 nan 0.000 0.539 108 V N -1.862 118.089 119.914 0.062 0.000 3.051 108 V HA 0.627 4.750 4.120 0.004 0.000 0.306 108 V C 0.432 176.658 176.094 0.220 0.000 1.083 108 V CA -0.605 61.783 62.300 0.148 0.000 1.104 108 V CB 1.298 33.252 31.823 0.219 0.000 1.027 108 V HN 0.339 nan 8.190 nan 0.000 0.483 109 E N 2.655 122.976 120.200 0.202 0.000 2.249 109 E HA 0.571 4.923 4.350 0.004 0.000 0.280 109 E C -1.235 175.532 176.600 0.279 0.000 1.016 109 E CA -0.292 56.209 56.400 0.168 0.000 0.830 109 E CB 1.558 31.308 29.700 0.082 0.000 1.081 109 E HN 0.854 nan 8.360 nan 0.000 0.395 110 Y N -0.380 119.951 120.300 0.051 0.000 2.638 110 Y HA 0.594 5.147 4.550 0.004 0.000 0.335 110 Y C -1.035 174.880 175.900 0.024 0.000 1.155 110 Y CA -1.393 56.732 58.100 0.040 0.000 1.046 110 Y CB 1.050 39.547 38.460 0.062 0.000 1.303 110 Y HN 0.258 nan 8.280 nan 0.000 0.460 111 R N 1.332 121.885 120.500 0.089 0.000 2.778 111 R HA 0.719 5.061 4.340 0.004 0.000 0.277 111 R C -1.405 174.976 176.300 0.136 0.000 0.977 111 R CA -1.062 55.028 56.100 -0.016 0.000 0.950 111 R CB 2.511 32.768 30.300 -0.072 0.000 1.165 111 R HN 0.723 nan 8.270 nan 0.000 0.474 112 I N 1.575 122.183 120.570 0.063 0.000 2.353 112 I HA 0.254 4.427 4.170 0.004 0.000 0.293 112 I C -0.053 176.015 176.117 -0.081 0.000 0.992 112 I CA -0.260 61.084 61.300 0.072 0.000 1.268 112 I CB 1.318 39.431 38.000 0.187 0.000 1.387 112 I HN 0.279 nan 8.210 nan 0.000 0.478 113 K N 7.034 127.383 120.400 -0.085 0.000 2.394 113 K HA 0.510 4.832 4.320 0.004 0.000 0.260 113 K C -1.222 175.327 176.600 -0.084 0.000 0.967 113 K CA -0.619 55.606 56.287 -0.104 0.000 0.855 113 K CB 0.940 33.380 32.500 -0.099 0.000 1.101 113 K HN 0.413 nan 8.250 nan 0.000 0.433 114 I N 3.302 123.857 120.570 -0.025 0.000 2.321 114 I HA 0.208 4.380 4.170 0.004 0.000 0.291 114 I C -0.184 175.966 176.117 0.056 0.000 0.998 114 I CA -0.441 60.854 61.300 -0.008 0.000 1.227 114 I CB 1.272 39.269 38.000 -0.005 0.000 1.368 114 I HN 0.543 nan 8.210 nan 0.000 0.466 115 S N 7.476 123.142 115.700 -0.056 0.000 2.489 115 S HA 0.814 5.287 4.470 0.004 0.000 0.291 115 S C -0.509 174.036 174.600 -0.091 0.000 1.151 115 S CA -0.516 57.623 58.200 -0.102 0.000 1.082 115 S CB 1.198 64.308 63.200 -0.151 0.000 1.019 115 S HN 0.455 nan 8.310 nan 0.000 0.492 116 F N -0.285 119.535 119.950 -0.217 0.000 2.668 116 F HA 0.747 5.276 4.527 0.004 0.000 0.309 116 F C -0.964 174.773 175.800 -0.105 0.000 1.117 116 F CA -1.353 56.493 58.000 -0.257 0.000 0.951 116 F CB 1.264 39.989 39.000 -0.459 0.000 1.323 116 F HN 0.332 nan 8.300 nan 0.000 0.451 117 R N 1.357 121.859 120.500 0.004 0.000 2.670 117 R HA 0.809 5.151 4.340 0.004 0.000 0.289 117 R C -1.793 174.593 176.300 0.142 0.000 0.965 117 R CA -1.318 54.778 56.100 -0.006 0.000 0.899 117 R CB 2.725 32.999 30.300 -0.044 0.000 1.173 117 R HN 0.611 nan 8.270 nan 0.000 0.456 118 V N 2.949 122.980 119.914 0.195 0.000 2.409 118 V HA 0.219 4.341 4.120 0.004 0.000 0.291 118 V C 0.070 176.240 176.094 0.127 0.000 1.020 118 V CA -0.642 61.782 62.300 0.207 0.000 0.848 118 V CB 1.603 33.629 31.823 0.338 0.000 0.990 118 V HN 0.799 nan 8.190 nan 0.000 0.430 119 N N 2.933 121.685 118.700 0.087 0.000 2.348 119 N HA 0.132 4.875 4.740 0.004 0.000 0.183 119 N C 1.399 176.943 175.510 0.057 0.000 1.094 119 N CA 0.164 53.248 53.050 0.056 0.000 0.885 119 N CB 1.013 39.522 38.487 0.037 0.000 1.065 119 N HN 0.583 nan 8.380 nan 0.000 0.472 120 R N 0.556 121.098 120.500 0.070 0.000 2.716 120 R HA 0.088 4.431 4.340 0.004 0.000 0.186 120 R C -0.584 175.758 176.300 0.071 0.000 0.830 120 R CA 0.460 56.597 56.100 0.062 0.000 1.059 120 R CB 0.989 31.321 30.300 0.054 0.000 1.531 120 R HN 0.249 nan 8.270 nan 0.000 0.633 121 E N -0.099 120.152 120.200 0.084 0.000 2.446 121 E HA 0.359 4.712 4.350 0.004 0.000 0.276 121 E C -0.792 175.867 176.600 0.099 0.000 0.969 121 E CA -0.836 55.613 56.400 0.082 0.000 0.800 121 E CB 1.598 31.339 29.700 0.069 0.000 1.341 121 E HN -0.016 nan 8.360 nan 0.000 0.460 122 I N 1.105 121.727 120.570 0.088 0.000 2.754 122 I HA 0.117 4.289 4.170 0.004 0.000 0.285 122 I C -0.517 175.659 176.117 0.098 0.000 1.166 122 I CA -0.310 61.046 61.300 0.094 0.000 1.417 122 I CB 0.787 38.826 38.000 0.065 0.000 1.382 122 I HN 0.276 nan 8.210 nan 0.000 0.588 123 V N 5.122 125.107 119.914 0.118 0.000 2.487 123 V HA 0.380 4.502 4.120 0.004 0.000 0.298 123 V C -0.079 176.073 176.094 0.096 0.000 1.028 123 V CA -0.557 61.812 62.300 0.116 0.000 0.860 123 V CB 1.678 33.578 31.823 0.130 0.000 0.991 123 V HN 0.865 nan 8.190 nan 0.000 0.427 124 S N 2.303 118.042 115.700 0.066 0.000 2.578 124 S HA 0.771 5.243 4.470 0.004 0.000 0.301 124 S C 0.701 175.313 174.600 0.020 0.000 1.091 124 S CA 0.020 58.241 58.200 0.036 0.000 1.032 124 S CB 1.665 64.874 63.200 0.015 0.000 1.064 124 S HN 2.340 nan 8.310 nan 0.000 0.508 125 G N 1.637 110.435 108.800 -0.003 0.000 2.272 125 G HA2 -0.239 3.723 3.960 0.004 0.000 0.280 125 G HA3 -0.239 3.723 3.960 0.004 0.000 0.280 125 G C -0.040 174.816 174.900 -0.074 0.000 1.067 125 G CA 0.231 45.312 45.100 -0.032 0.000 0.902 125 G HN 0.779 nan 8.290 nan 0.000 0.500 126 M N -0.544 119.003 119.600 -0.088 0.000 2.252 126 M HA 0.379 4.861 4.480 0.004 0.000 0.333 126 M C 0.666 176.754 176.300 -0.354 0.000 1.111 126 M CA 0.921 56.060 55.300 -0.267 0.000 1.140 126 M CB 0.770 33.180 32.600 -0.317 0.000 1.538 126 M HN 0.233 nan 8.290 nan 0.000 0.448 127 K N 1.930 122.000 120.400 -0.550 0.000 2.543 127 K HA 0.280 4.603 4.320 0.004 0.000 0.255 127 K C -2.172 174.196 176.600 -0.388 0.000 0.934 127 K CA -0.695 55.372 56.287 -0.368 0.000 0.810 127 K CB 1.973 34.337 32.500 -0.227 0.000 1.315 127 K HN 0.545 nan 8.250 nan 0.000 0.433 128 Y N 5.001 125.147 120.300 -0.257 0.000 2.331 128 Y HA 0.516 5.069 4.550 0.004 0.000 0.338 128 Y C -1.036 174.937 175.900 0.123 0.000 0.992 128 Y CA -0.883 57.238 58.100 0.034 0.000 1.121 128 Y CB 0.708 39.281 38.460 0.188 0.000 1.184 128 Y HN 0.407 nan 8.280 nan 0.000 0.469 129 I N 6.270 126.592 120.570 -0.414 0.000 2.433 129 I HA 0.388 4.560 4.170 0.004 0.000 0.292 129 I C -0.771 174.970 176.117 -0.627 0.000 1.001 129 I CA -0.752 60.272 61.300 -0.460 0.000 1.119 129 I CB 1.722 39.546 38.000 -0.294 0.000 1.289 129 I HN 0.481 nan 8.210 nan 0.000 0.438 130 Q N 4.977 124.476 119.800 -0.501 0.000 2.309 130 Q HA 0.522 4.864 4.340 0.004 0.000 0.264 130 Q C -1.154 174.614 176.000 -0.386 0.000 1.008 130 Q CA -0.851 54.766 55.803 -0.310 0.000 0.853 130 Q CB 2.645 31.348 28.738 -0.058 0.000 1.314 130 Q HN 0.538 nan 8.270 nan 0.000 0.448 131 H N 1.084 120.120 119.070 -0.057 0.000 2.529 131 H HA 0.369 4.927 4.556 0.004 0.000 0.348 131 H C -0.705 174.614 175.328 -0.016 0.000 1.079 131 H CA -0.370 55.645 56.048 -0.054 0.000 1.198 131 H CB 2.004 31.790 29.762 0.039 0.000 1.521 131 H HN 0.507 nan 8.280 nan 0.000 0.514 132 T N 3.480 118.012 114.554 -0.037 0.000 2.859 132 T HA 0.437 4.790 4.350 0.004 0.000 0.281 132 T C -0.660 173.908 174.700 -0.220 0.000 1.005 132 T CA -0.503 61.595 62.100 -0.003 0.000 1.025 132 T CB 0.726 69.591 68.868 -0.005 0.000 0.977 132 T HN 0.311 nan 8.240 nan 0.000 0.458 133 Y N 0.772 121.098 120.300 0.044 0.000 2.512 133 Y HA 0.660 5.212 4.550 0.004 0.000 0.348 133 Y C 0.281 176.205 175.900 0.039 0.000 0.990 133 Y CA -1.227 56.891 58.100 0.029 0.000 1.033 133 Y CB 1.913 40.365 38.460 -0.014 0.000 1.259 133 Y HN 0.417 nan 8.280 nan 0.000 0.461 134 R N 2.373 122.938 120.500 0.108 0.000 2.538 134 R HA 0.327 4.669 4.340 0.004 0.000 0.292 134 R C -0.719 175.556 176.300 -0.041 0.000 1.008 134 R CA -0.730 55.323 56.100 -0.079 0.000 0.896 134 R CB 0.788 30.972 30.300 -0.193 0.000 1.187 134 R HN 0.641 nan 8.270 nan 0.000 0.440 135 K N 2.460 122.818 120.400 -0.069 0.000 3.078 135 K HA -0.237 4.085 4.320 0.004 0.000 0.261 135 K C 0.516 177.123 176.600 0.011 0.000 0.947 135 K CA 1.297 57.562 56.287 -0.037 0.000 0.702 135 K CB -1.569 30.899 32.500 -0.053 0.000 1.318 135 K HN 1.174 nan 8.250 nan 0.000 0.473 136 G N -1.966 106.869 108.800 0.057 0.000 2.179 136 G HA2 -0.318 3.644 3.960 0.004 0.000 0.260 136 G HA3 -0.318 3.644 3.960 0.004 0.000 0.260 136 G C 0.106 175.123 174.900 0.195 0.000 0.977 136 G CA 0.144 45.294 45.100 0.083 0.000 0.641 136 G HN 0.281 nan 8.290 nan 0.000 0.533 137 V N 0.751 120.767 119.914 0.170 0.000 2.459 137 V HA 0.517 4.639 4.120 0.004 0.000 0.295 137 V C 0.598 176.691 176.094 -0.002 0.000 1.029 137 V CA -0.925 61.432 62.300 0.094 0.000 0.874 137 V CB 1.787 33.623 31.823 0.021 0.000 0.985 137 V HN 0.380 nan 8.190 nan 0.000 0.438 138 K N 4.047 124.354 120.400 -0.154 0.000 2.379 138 K HA 0.342 4.665 4.320 0.004 0.000 0.284 138 K C 0.719 177.158 176.600 -0.268 0.000 1.044 138 K CA -0.122 55.845 56.287 -0.532 0.000 0.974 138 K CB 0.529 32.724 32.500 -0.510 0.000 0.962 138 K HN 0.800 nan 8.250 nan 0.000 0.474 139 I N -0.792 119.632 120.570 -0.243 0.000 4.227 139 I HA 0.418 4.590 4.170 0.004 0.000 0.334 139 I C -0.481 175.581 176.117 -0.090 0.000 1.341 139 I CA -0.389 60.848 61.300 -0.104 0.000 1.123 139 I CB 0.688 38.680 38.000 -0.013 0.000 1.097 139 I HN 0.384 nan 8.210 nan 0.000 0.399 140 D N 1.658 121.980 120.400 -0.130 0.000 2.706 140 D HA 0.380 5.023 4.640 0.004 0.000 0.227 140 D C -1.722 174.517 176.300 -0.102 0.000 1.233 140 D CA -0.433 53.511 54.000 -0.093 0.000 0.768 140 D CB 2.383 43.142 40.800 -0.068 0.000 1.490 140 D HN 0.180 nan 8.370 nan 0.000 0.458 141 K N 1.733 122.061 120.400 -0.119 0.000 2.535 141 K HA 0.652 4.975 4.320 0.004 0.000 0.250 141 K C -1.629 174.818 176.600 -0.256 0.000 0.948 141 K CA -0.390 55.756 56.287 -0.235 0.000 0.796 141 K CB 1.542 33.961 32.500 -0.135 0.000 1.216 141 K HN 0.400 nan 8.250 nan 0.000 0.432 142 T N 2.327 116.684 114.554 -0.330 0.000 2.893 142 T HA 0.405 4.757 4.350 0.004 0.000 0.293 142 T C -1.510 172.893 174.700 -0.495 0.000 1.027 142 T CA -0.835 61.029 62.100 -0.392 0.000 0.988 142 T CB 1.511 70.159 68.868 -0.366 0.000 1.043 142 T HN 0.470 nan 8.240 nan 0.000 0.461 143 D N 1.120 121.180 120.400 -0.566 0.000 2.646 143 D HA 0.486 5.129 4.640 0.004 0.000 0.245 143 D C -1.218 174.789 176.300 -0.489 0.000 1.099 143 D CA -0.264 53.488 54.000 -0.413 0.000 0.849 143 D CB 1.583 42.237 40.800 -0.243 0.000 1.448 143 D HN 0.468 nan 8.370 nan 0.000 0.489 144 Y N 0.498 120.791 120.300 -0.012 0.000 2.406 144 Y HA 0.363 4.915 4.550 0.004 0.000 0.340 144 Y C 0.177 176.010 175.900 -0.112 0.000 0.975 144 Y CA -1.061 57.066 58.100 0.046 0.000 1.056 144 Y CB 1.874 40.489 38.460 0.258 0.000 1.210 144 Y HN 0.090 nan 8.280 nan 0.000 0.448 145 M N 3.685 123.323 119.600 0.064 0.000 2.084 145 M HA 0.234 4.717 4.480 0.004 0.000 0.351 145 M C 0.130 176.392 176.300 -0.064 0.000 1.240 145 M CA -0.189 55.094 55.300 -0.027 0.000 1.083 145 M CB 1.234 33.836 32.600 0.004 0.000 1.593 145 M HN 0.770 nan 8.290 nan 0.000 0.463 146 V N 3.185 122.977 119.914 -0.203 0.000 2.575 146 V HA 0.414 4.536 4.120 0.004 0.000 0.242 146 V C 1.119 177.300 176.094 0.146 0.000 1.045 146 V CA 1.107 63.280 62.300 -0.211 0.000 1.065 146 V CB -0.213 31.355 31.823 -0.425 0.000 0.717 146 V HN 1.034 nan 8.190 nan 0.000 0.467 147 G N -0.362 108.491 108.800 0.088 0.000 2.353 147 G HA2 -0.017 3.945 3.960 0.004 0.000 0.615 147 G HA3 -0.017 3.945 3.960 0.004 0.000 0.615 147 G C -0.680 174.254 174.900 0.057 0.000 1.280 147 G CA -0.289 44.843 45.100 0.052 0.000 1.000 147 G HN 0.188 nan 8.290 nan 0.000 0.516 148 S N -0.156 115.464 115.700 -0.134 0.000 2.480 148 S HA 0.744 5.217 4.470 0.004 0.000 0.286 148 S C -1.152 173.194 174.600 -0.424 0.000 1.180 148 S CA -0.125 58.000 58.200 -0.124 0.000 1.075 148 S CB 0.963 64.103 63.200 -0.101 0.000 0.996 148 S HN 0.533 nan 8.310 nan 0.000 0.487 149 Y N 0.379 120.653 120.300 -0.044 0.000 2.421 149 Y HA 0.549 5.101 4.550 0.004 0.000 0.339 149 Y C 0.675 176.582 175.900 0.011 0.000 0.996 149 Y CA -0.782 57.257 58.100 -0.101 0.000 1.046 149 Y CB 1.738 40.075 38.460 -0.204 0.000 1.226 149 Y HN 0.790 nan 8.280 nan 0.000 0.445 150 G N 2.368 111.280 108.800 0.186 0.000 2.547 150 G HA2 0.550 4.512 3.960 0.004 0.000 0.291 150 G HA3 0.550 4.512 3.960 0.004 0.000 0.291 150 G C -2.912 172.179 174.900 0.318 0.000 1.211 150 G CA -1.884 43.339 45.100 0.204 0.000 0.950 150 G HN 0.290 nan 8.290 nan 0.000 0.504 151 P HA 0.263 nan 4.420 nan 0.000 0.271 151 P C -0.374 177.016 177.300 0.150 0.000 1.220 151 P CA -0.052 63.161 63.100 0.189 0.000 0.768 151 P CB 0.846 32.614 31.700 0.113 0.000 0.848 152 R N 1.395 121.934 120.500 0.064 0.000 2.781 152 R HA 0.773 5.116 4.340 0.004 0.000 0.269 152 R C 0.463 176.693 176.300 -0.116 0.000 1.025 152 R CA -0.894 55.172 56.100 -0.056 0.000 0.914 152 R CB 0.394 30.613 30.300 -0.135 0.000 1.236 152 R HN 0.185 nan 8.270 nan 0.000 0.465 153 A N 1.056 123.808 122.820 -0.113 0.000 1.877 153 A HA 0.119 4.442 4.320 0.004 0.000 0.216 153 A C 1.113 178.604 177.584 -0.154 0.000 1.186 153 A CA 1.527 53.500 52.037 -0.107 0.000 0.620 153 A CB -0.824 18.125 19.000 -0.083 0.000 0.822 153 A HN 0.811 nan 8.150 nan 0.000 0.443 154 A N -0.410 122.278 122.820 -0.220 0.000 2.331 154 A HA 0.620 4.943 4.320 0.004 0.000 0.283 154 A C 0.635 177.982 177.584 -0.394 0.000 1.142 154 A CA -0.011 51.870 52.037 -0.261 0.000 0.812 154 A CB -0.112 18.746 19.000 -0.235 0.000 1.074 154 A HN 1.429 nan 8.150 nan 0.000 0.497 155 A N 1.820 124.449 122.820 -0.319 0.000 2.561 155 A HA 0.414 4.736 4.320 0.004 0.000 0.234 155 A C -0.423 176.870 177.584 -0.484 0.000 1.055 155 A CA 0.441 52.260 52.037 -0.363 0.000 0.756 155 A CB -0.307 18.539 19.000 -0.256 0.000 0.986 155 A HN 0.685 nan 8.150 nan 0.000 0.505 156 Y N 0.494 120.417 120.300 -0.628 0.000 2.335 156 Y HA 0.425 4.977 4.550 0.004 0.000 0.323 156 Y C 0.739 176.236 175.900 -0.672 0.000 1.224 156 Y CA -0.079 57.595 58.100 -0.709 0.000 1.241 156 Y CB 1.152 38.926 38.460 -1.144 0.000 1.235 156 Y HN 0.591 nan 8.280 nan 0.000 0.492 157 E N 2.475 122.597 120.200 -0.131 0.000 2.224 157 E HA 0.214 4.566 4.350 0.004 0.000 0.265 157 E C -1.742 174.974 176.600 0.193 0.000 0.878 157 E CA -0.730 55.665 56.400 -0.009 0.000 0.759 157 E CB 2.564 32.240 29.700 -0.040 0.000 1.164 157 E HN 0.457 nan 8.360 nan 0.000 0.414 158 F N 3.018 123.064 119.950 0.161 0.000 2.436 158 F HA 0.434 4.964 4.527 0.005 0.000 0.340 158 F C -1.351 174.465 175.800 0.028 0.000 1.113 158 F CA -0.905 57.192 58.000 0.162 0.000 1.022 158 F CB 0.708 39.856 39.000 0.246 0.000 1.128 158 F HN 0.313 nan 8.300 nan 0.000 0.466 159 L N 5.536 126.264 121.223 -0.825 0.000 2.325 159 L HA 0.411 4.754 4.340 0.004 0.000 0.281 159 L C 0.243 176.501 176.870 -1.020 0.000 1.004 159 L CA -0.669 53.765 54.840 -0.676 0.000 0.823 159 L CB 1.922 43.780 42.059 -0.336 0.000 1.236 159 L HN 0.777 nan 8.230 nan 0.000 0.415 160 T N 0.970 115.082 114.554 -0.737 0.000 2.856 160 T HA 0.356 4.709 4.350 0.004 0.000 0.306 160 T C -2.283 172.279 174.700 -0.230 0.000 1.062 160 T CA -1.272 60.528 62.100 -0.499 0.000 1.083 160 T CB 0.356 68.970 68.868 -0.423 0.000 0.984 160 T HN 0.236 nan 8.240 nan 0.000 0.542 161 P HA 0.146 nan 4.420 nan 0.000 0.270 161 P C -0.401 176.850 177.300 -0.082 0.000 1.221 161 P CA -0.566 62.515 63.100 -0.031 0.000 0.788 161 P CB 0.205 31.938 31.700 0.055 0.000 0.904 162 V N 1.371 121.235 119.914 -0.084 0.000 2.655 162 V HA 0.089 4.212 4.120 0.004 0.000 0.300 162 V C 0.796 176.798 176.094 -0.152 0.000 1.044 162 V CA 0.636 62.864 62.300 -0.120 0.000 1.095 162 V CB -0.405 31.378 31.823 -0.068 0.000 0.952 162 V HN 0.678 nan 8.190 nan 0.000 0.485 163 E N 2.827 122.851 120.200 -0.293 0.000 2.445 163 E HA 0.760 5.112 4.350 0.004 0.000 0.273 163 E C -1.278 175.170 176.600 -0.253 0.000 0.961 163 E CA -1.138 55.094 56.400 -0.280 0.000 0.807 163 E CB 2.372 31.866 29.700 -0.343 0.000 1.362 163 E HN 0.580 nan 8.360 nan 0.000 0.453 164 E N 0.007 120.151 120.200 -0.093 0.000 2.199 164 E HA 0.529 4.881 4.350 0.004 0.000 0.269 164 E C -1.062 175.616 176.600 0.130 0.000 0.899 164 E CA -0.864 55.563 56.400 0.045 0.000 0.772 164 E CB 1.993 31.710 29.700 0.028 0.000 1.155 164 E HN 0.608 nan 8.360 nan 0.000 0.408 165 A N 4.361 127.330 122.820 0.249 0.000 2.466 165 A HA 0.312 4.634 4.320 0.004 0.000 0.238 165 A C -2.214 175.409 177.584 0.065 0.000 1.074 165 A CA -1.000 51.161 52.037 0.206 0.000 0.774 165 A CB -0.306 18.755 19.000 0.101 0.000 1.015 165 A HN 0.362 nan 8.150 nan 0.000 0.498 166 P HA 0.214 nan 4.420 nan 0.000 0.269 166 P C -0.596 176.710 177.300 0.010 0.000 1.217 166 P CA 0.071 63.171 63.100 0.000 0.000 0.783 166 P CB 0.393 32.085 31.700 -0.013 0.000 0.898 167 K N 0.801 121.209 120.400 0.013 0.000 2.482 167 K HA 0.637 4.960 4.320 0.004 0.000 0.251 167 K C -1.140 175.468 176.600 0.013 0.000 0.936 167 K CA -0.524 55.767 56.287 0.006 0.000 0.791 167 K CB 1.360 33.862 32.500 0.003 0.000 1.213 167 K HN 0.774 nan 8.250 nan 0.000 0.428 168 G N 4.051 112.857 108.800 0.010 0.000 2.931 168 G HA2 -0.116 3.846 3.960 0.004 0.000 0.675 168 G HA3 -0.116 3.846 3.960 0.004 0.000 0.675 168 G C 0.222 175.132 174.900 0.017 0.000 1.339 168 G CA -0.231 44.876 45.100 0.012 0.000 0.866 168 G HN 0.639 nan 8.290 nan 0.000 0.616 169 M N 1.617 121.223 119.600 0.010 0.000 2.124 169 M HA -0.168 4.315 4.480 0.004 0.000 0.253 169 M C 2.223 178.533 176.300 0.016 0.000 1.077 169 M CA 2.062 57.368 55.300 0.010 0.000 1.085 169 M CB -0.460 32.143 32.600 0.005 0.000 1.320 169 M HN 0.618 nan 8.290 nan 0.000 0.404 170 L N 0.243 121.477 121.223 0.018 0.000 2.191 170 L HA -0.093 4.249 4.340 0.004 0.000 0.212 170 L C 2.612 179.506 176.870 0.039 0.000 1.103 170 L CA 2.044 56.896 54.840 0.020 0.000 0.769 170 L CB -1.659 40.411 42.059 0.018 0.000 0.908 170 L HN 0.467 nan 8.230 nan 0.000 0.438 171 A N -1.597 121.262 122.820 0.064 0.000 2.220 171 A HA 0.074 4.397 4.320 0.004 0.000 0.211 171 A C 1.382 179.073 177.584 0.178 0.000 1.176 171 A CA -0.196 51.920 52.037 0.132 0.000 0.834 171 A CB -0.102 18.965 19.000 0.112 0.000 0.868 171 A HN 0.224 nan 8.150 nan 0.000 0.488 172 R N -0.606 119.953 120.500 0.098 0.000 2.774 172 R HA 0.447 4.790 4.340 0.004 0.000 0.269 172 R C 0.739 177.081 176.300 0.070 0.000 1.068 172 R CA 0.959 57.116 56.100 0.095 0.000 1.180 172 R CB 0.193 30.515 30.300 0.038 0.000 1.077 172 R HN 0.577 nan 8.270 nan 0.000 0.513 173 G N -0.025 108.818 108.800 0.072 0.000 2.373 173 G HA2 -0.148 3.814 3.960 0.004 0.000 0.634 173 G HA3 -0.148 3.814 3.960 0.004 0.000 0.634 173 G C -1.212 173.700 174.900 0.019 0.000 1.267 173 G CA -0.904 44.193 45.100 -0.005 0.000 1.008 173 G HN 0.493 nan 8.290 nan 0.000 0.497 174 S N -0.340 115.309 115.700 -0.085 0.000 2.554 174 S HA 0.767 5.240 4.470 0.004 0.000 0.278 174 S C -1.102 173.389 174.600 -0.182 0.000 1.242 174 S CA -0.159 58.030 58.200 -0.017 0.000 1.051 174 S CB 1.123 64.313 63.200 -0.016 0.000 0.986 174 S HN 0.549 nan 8.310 nan 0.000 0.502 175 Y N 0.655 120.954 120.300 -0.002 0.000 2.477 175 Y HA 0.502 5.054 4.550 0.004 0.000 0.347 175 Y C 0.372 176.241 175.900 -0.052 0.000 0.981 175 Y CA -0.839 57.254 58.100 -0.011 0.000 1.033 175 Y CB 1.870 40.320 38.460 -0.018 0.000 1.245 175 Y HN 0.700 nan 8.280 nan 0.000 0.455 176 S N 3.218 118.982 115.700 0.108 0.000 2.537 176 S HA 0.822 5.295 4.470 0.004 0.000 0.301 176 S C -1.109 173.457 174.600 -0.057 0.000 1.092 176 S CA -0.746 57.438 58.200 -0.027 0.000 1.048 176 S CB 1.318 64.492 63.200 -0.043 0.000 1.053 176 S HN 0.486 nan 8.310 nan 0.000 0.501 177 I N 1.747 122.110 120.570 -0.345 0.000 2.418 177 I HA 0.369 4.542 4.170 0.004 0.000 0.287 177 I C -0.358 175.581 176.117 -0.297 0.000 1.008 177 I CA -0.676 60.370 61.300 -0.424 0.000 1.104 177 I CB 1.891 39.228 38.000 -1.105 0.000 1.264 177 I HN 0.662 nan 8.210 nan 0.000 0.438 178 K N 4.600 124.973 120.400 -0.045 0.000 2.262 178 K HA 0.470 4.792 4.320 0.004 0.000 0.282 178 K C -0.337 176.215 176.600 -0.080 0.000 1.066 178 K CA -0.259 56.010 56.287 -0.031 0.000 0.901 178 K CB 1.520 34.045 32.500 0.041 0.000 1.089 178 K HN 0.468 nan 8.250 nan 0.000 0.476 179 S N 2.470 118.004 115.700 -0.276 0.000 2.501 179 S HA 0.546 5.019 4.470 0.004 0.000 0.301 179 S C -0.575 173.695 174.600 -0.550 0.000 1.096 179 S CA -0.867 57.009 58.200 -0.541 0.000 1.063 179 S CB 1.182 63.819 63.200 -0.938 0.000 1.042 179 S HN 0.386 nan 8.310 nan 0.000 0.494 180 R N 1.069 121.382 120.500 -0.313 0.000 2.621 180 R HA 0.564 4.906 4.340 0.004 0.000 0.284 180 R C -1.812 174.639 176.300 0.252 0.000 0.998 180 R CA -0.639 55.465 56.100 0.007 0.000 0.895 180 R CB 1.040 31.350 30.300 0.016 0.000 1.195 180 R HN 0.628 nan 8.270 nan 0.000 0.450 181 F N 0.934 121.076 119.950 0.319 0.000 2.467 181 F HA 0.681 5.210 4.527 0.003 0.000 0.336 181 F C -0.054 175.889 175.800 0.238 0.000 1.123 181 F CA -0.009 58.194 58.000 0.337 0.000 0.964 181 F CB 1.928 41.196 39.000 0.446 0.000 1.136 181 F HN 0.444 nan 8.300 nan 0.000 0.447 182 T N 3.015 117.447 114.554 -0.204 0.000 2.654 182 T HA 0.587 4.940 4.350 0.004 0.000 0.289 182 T C -1.734 172.875 174.700 -0.152 0.000 1.062 182 T CA -0.335 61.701 62.100 -0.108 0.000 1.041 182 T CB 1.406 70.220 68.868 -0.091 0.000 1.417 182 T HN 0.749 nan 8.240 nan 0.000 0.510 183 D N -0.771 119.573 120.400 -0.093 0.000 2.825 183 D HA 0.311 4.954 4.640 0.004 0.000 0.327 183 D C -0.187 176.085 176.300 -0.047 0.000 1.277 183 D CA -0.363 53.611 54.000 -0.045 0.000 0.950 183 D CB -0.136 40.727 40.800 0.105 0.000 1.438 183 D HN 0.519 nan 8.370 nan 0.000 0.526 184 D N -1.536 118.851 120.400 -0.022 0.000 2.349 184 D HA 0.021 4.663 4.640 0.004 0.000 0.224 184 D C 0.152 176.443 176.300 -0.015 0.000 1.029 184 D CA 0.226 54.212 54.000 -0.023 0.000 0.879 184 D CB -0.171 40.617 40.800 -0.020 0.000 0.906 184 D HN 0.233 nan 8.370 nan 0.000 0.528 185 D N 0.767 121.161 120.400 -0.010 0.000 2.339 185 D HA 0.027 4.670 4.640 0.004 0.000 0.217 185 D C 0.493 176.772 176.300 -0.036 0.000 1.050 185 D CA 0.037 54.030 54.000 -0.012 0.000 0.856 185 D CB 0.164 40.968 40.800 0.006 0.000 0.922 185 D HN 0.203 nan 8.370 nan 0.000 0.518 186 K N -0.371 119.996 120.400 -0.054 0.000 3.281 186 K HA -0.116 4.206 4.320 0.004 0.000 0.295 186 K C -0.410 176.132 176.600 -0.096 0.000 1.233 186 K CA 0.470 56.718 56.287 -0.066 0.000 0.866 186 K CB -2.227 30.248 32.500 -0.041 0.000 1.265 186 K HN 0.150 nan 8.250 nan 0.000 0.482 187 T N 1.549 116.005 114.554 -0.163 0.000 2.853 187 T HA 0.001 4.353 4.350 0.004 0.000 0.298 187 T C 0.207 174.708 174.700 -0.332 0.000 0.978 187 T CA -0.237 61.706 62.100 -0.262 0.000 1.152 187 T CB 0.822 69.437 68.868 -0.422 0.000 0.914 187 T HN 0.048 nan 8.240 nan 0.000 0.539 188 D N 1.799 122.101 120.400 -0.164 0.000 2.498 188 D HA 0.016 4.659 4.640 0.004 0.000 0.229 188 D C 1.251 177.556 176.300 0.008 0.000 1.188 188 D CA -0.193 53.781 54.000 -0.043 0.000 1.028 188 D CB 0.035 40.853 40.800 0.031 0.000 1.087 188 D HN 0.524 nan 8.370 nan 0.000 0.510 189 H N 1.963 121.159 119.070 0.209 0.000 2.353 189 H HA 0.038 4.596 4.556 0.004 0.000 0.300 189 H C 0.548 176.032 175.328 0.260 0.000 1.090 189 H CA 0.713 56.907 56.048 0.245 0.000 1.327 189 H CB 0.399 30.370 29.762 0.349 0.000 1.383 189 H HN 0.293 nan 8.280 nan 0.000 0.508 190 L N -0.727 120.787 121.223 0.484 0.000 2.653 190 L HA 0.341 4.684 4.340 0.004 0.000 0.257 190 L C -1.180 176.043 176.870 0.588 0.000 0.969 190 L CA -0.393 54.725 54.840 0.463 0.000 0.869 190 L CB 2.388 44.688 42.059 0.403 0.000 1.439 190 L HN -0.128 nan 8.230 nan 0.000 0.414 191 S N 1.553 117.560 115.700 0.512 0.000 2.536 191 S HA 0.889 5.362 4.470 0.004 0.000 0.287 191 S C -1.851 173.089 174.600 0.566 0.000 1.101 191 S CA -0.432 58.032 58.200 0.440 0.000 0.950 191 S CB 1.611 64.941 63.200 0.217 0.000 1.056 191 S HN 0.721 nan 8.310 nan 0.000 0.481 192 W N 0.970 122.432 121.300 0.270 0.000 3.153 192 W HA 0.750 5.412 4.660 0.003 0.000 0.316 192 W C -1.689 175.063 176.519 0.389 0.000 1.255 192 W CA -0.661 56.871 57.345 0.312 0.000 1.192 192 W CB 0.603 30.293 29.460 0.383 0.000 1.400 192 W HN 0.640 nan 8.180 nan 0.000 0.568 193 E N 2.823 123.327 120.200 0.507 0.000 2.238 193 E HA 0.614 4.966 4.350 0.004 0.000 0.267 193 E C -0.972 175.989 176.600 0.601 0.000 0.887 193 E CA -0.767 55.845 56.400 0.353 0.000 0.769 193 E CB 1.732 31.519 29.700 0.147 0.000 1.187 193 E HN 0.611 nan 8.360 nan 0.000 0.416 194 W N 2.197 123.626 121.300 0.215 0.000 3.005 194 W HA 0.507 5.169 4.660 0.004 0.000 0.343 194 W C -1.672 174.902 176.519 0.092 0.000 1.243 194 W CA -0.845 56.602 57.345 0.170 0.000 1.186 194 W CB 0.446 30.002 29.460 0.159 0.000 1.453 194 W HN 0.315 nan 8.180 nan 0.000 0.575 195 N N 1.558 120.385 118.700 0.211 0.000 2.249 195 N HA 0.517 5.259 4.740 0.004 0.000 0.296 195 N C -1.826 173.766 175.510 0.138 0.000 1.051 195 N CA -0.604 52.478 53.050 0.054 0.000 0.815 195 N CB 2.803 41.327 38.487 0.061 0.000 1.487 195 N HN 0.314 nan 8.380 nan 0.000 0.475 196 L N 1.506 122.795 121.223 0.111 0.000 2.313 196 L HA 0.514 4.857 4.340 0.004 0.000 0.283 196 L C -0.383 176.603 176.870 0.193 0.000 1.013 196 L CA -0.158 54.800 54.840 0.198 0.000 0.816 196 L CB 1.288 43.419 42.059 0.120 0.000 1.236 196 L HN 0.483 nan 8.230 nan 0.000 0.419 197 T N 5.814 120.473 114.554 0.176 0.000 2.791 197 T HA 0.550 4.902 4.350 0.004 0.000 0.288 197 T C -0.189 174.576 174.700 0.109 0.000 0.999 197 T CA -0.392 61.796 62.100 0.146 0.000 0.952 197 T CB 0.904 69.834 68.868 0.105 0.000 0.938 197 T HN 0.227 nan 8.240 nan 0.000 0.444 198 I N 3.768 124.414 120.570 0.127 0.000 2.325 198 I HA 0.429 4.601 4.170 0.004 0.000 0.291 198 I C 0.463 176.588 176.117 0.013 0.000 1.019 198 I CA -0.539 60.792 61.300 0.052 0.000 1.302 198 I CB 0.539 38.590 38.000 0.085 0.000 1.401 198 I HN 0.470 nan 8.210 nan 0.000 0.485 199 K N 4.450 124.809 120.400 -0.068 0.000 2.328 199 K HA 0.337 4.659 4.320 0.004 0.000 0.246 199 K C 0.693 177.212 176.600 -0.135 0.000 0.955 199 K CA -0.870 55.367 56.287 -0.084 0.000 0.817 199 K CB 2.909 35.362 32.500 -0.078 0.000 1.208 199 K HN 0.359 nan 8.250 nan 0.000 0.432 200 K N 0.705 121.052 120.400 -0.089 0.000 2.057 200 K HA -0.112 4.210 4.320 0.004 0.000 0.207 200 K C -0.151 176.366 176.600 -0.139 0.000 1.049 200 K CA 1.686 57.920 56.287 -0.089 0.000 0.931 200 K CB 0.272 32.746 32.500 -0.044 0.000 0.714 200 K HN 0.479 nan 8.250 nan 0.000 0.440 201 D N -2.220 118.095 120.400 -0.142 0.000 2.566 201 D HA 0.144 4.786 4.640 0.004 0.000 0.254 201 D C -0.521 175.652 176.300 -0.212 0.000 1.090 201 D CA -0.593 53.309 54.000 -0.165 0.000 1.034 201 D CB 0.378 41.170 40.800 -0.013 0.000 1.434 201 D HN 0.036 nan 8.370 nan 0.000 0.509 202 W N 0.000 121.313 121.300 0.021 0.000 2.388 202 W HA 0.000 4.662 4.660 0.004 0.000 0.303 202 W CA 0.000 57.357 57.345 0.020 0.000 1.226 202 W CB 0.000 29.468 29.460 0.013 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535