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 2jhu_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 0.000 177.603 177.584 0.031 0.000 1.274 65 A CA 0.000 52.054 52.037 0.028 0.000 0.836 65 A CB 0.000 19.019 19.000 0.032 0.000 0.831 66 M N 0.288 119.905 119.600 0.029 0.000 2.466 66 M HA 0.190 4.671 4.480 0.003 0.000 0.265 66 M C 0.312 176.629 176.300 0.029 0.000 1.122 66 M CA 1.284 56.599 55.300 0.025 0.000 1.157 66 M CB 0.216 32.828 32.600 0.020 0.000 1.352 66 M HN 0.482 nan 8.290 nan 0.000 0.464 67 V N 1.125 121.059 119.914 0.033 0.000 2.588 67 V HA 0.371 4.492 4.120 0.003 0.000 0.304 67 V C -2.231 173.894 176.094 0.052 0.000 1.042 67 V CA -1.717 60.606 62.300 0.038 0.000 0.877 67 V CB 1.645 33.486 31.823 0.031 0.000 0.996 67 V HN 0.137 nan 8.190 nan 0.000 0.425 68 P HA 0.133 nan 4.420 nan 0.000 0.267 68 P C 0.714 178.066 177.300 0.087 0.000 1.200 68 P CA 0.032 63.185 63.100 0.089 0.000 0.772 68 P CB 0.554 32.322 31.700 0.113 0.000 0.855 69 N N 1.313 120.074 118.700 0.100 0.000 2.104 69 N HA -0.096 4.646 4.740 0.003 0.000 0.190 69 N C -0.168 175.388 175.510 0.077 0.000 1.024 69 N CA 1.061 54.166 53.050 0.092 0.000 0.853 69 N CB -0.013 38.537 38.487 0.105 0.000 1.008 69 N HN 0.138 nan 8.380 nan 0.000 0.424 70 V N 0.965 120.911 119.914 0.053 0.000 2.417 70 V HA 0.404 4.525 4.120 0.003 0.000 0.291 70 V C -0.601 175.534 176.094 0.067 0.000 1.024 70 V CA -0.855 61.440 62.300 -0.008 0.000 0.861 70 V CB 1.781 33.356 31.823 -0.412 0.000 0.985 70 V HN -0.162 nan 8.190 nan 0.000 0.436 71 V N 5.701 125.665 119.914 0.083 0.000 2.378 71 V HA 0.369 4.491 4.120 0.003 0.000 0.288 71 V C -0.076 176.044 176.094 0.043 0.000 1.016 71 V CA -0.638 61.700 62.300 0.063 0.000 0.840 71 V CB 1.954 33.799 31.823 0.036 0.000 0.994 71 V HN 0.628 nan 8.190 nan 0.000 0.431 72 V N 4.986 124.898 119.914 -0.002 0.000 2.455 72 V HA 0.213 4.334 4.120 0.003 0.000 0.273 72 V C 1.378 177.368 176.094 -0.173 0.000 1.045 72 V CA 0.598 62.817 62.300 -0.135 0.000 0.976 72 V CB 1.166 32.838 31.823 -0.251 0.000 0.993 72 V HN 1.070 nan 8.190 nan 0.000 0.475 73 T N 0.963 115.413 114.554 -0.173 0.000 3.023 73 T HA 0.413 4.765 4.350 0.003 0.000 0.249 73 T C 0.713 175.287 174.700 -0.209 0.000 1.050 73 T CA 0.506 62.511 62.100 -0.158 0.000 1.088 73 T CB 0.596 69.393 68.868 -0.119 0.000 0.946 73 T HN 0.962 nan 8.240 nan 0.000 0.480 74 G N 0.491 109.129 108.800 -0.270 0.000 2.646 74 G HA2 0.587 4.549 3.960 0.003 0.000 0.291 74 G HA3 0.587 4.549 3.960 0.003 0.000 0.291 74 G C -2.365 172.328 174.900 -0.344 0.000 1.445 74 G CA -0.938 43.986 45.100 -0.293 0.000 0.814 74 G HN 0.485 nan 8.290 nan 0.000 0.495 75 L N 0.344 121.355 121.223 -0.353 0.000 2.386 75 L HA 0.887 5.229 4.340 0.003 0.000 0.271 75 L C -0.656 176.048 176.870 -0.277 0.000 0.993 75 L CA -0.402 54.262 54.840 -0.293 0.000 0.819 75 L CB 2.381 44.271 42.059 -0.281 0.000 1.294 75 L HN 0.570 nan 8.230 nan 0.000 0.414 76 T N 5.223 119.629 114.554 -0.248 0.000 2.861 76 T HA 0.481 4.833 4.350 0.003 0.000 0.287 76 T C -0.541 174.000 174.700 -0.267 0.000 1.003 76 T CA -0.463 61.477 62.100 -0.266 0.000 0.977 76 T CB 1.605 70.353 68.868 -0.200 0.000 0.996 76 T HN 0.413 nan 8.240 nan 0.000 0.448 77 L N 3.042 124.042 121.223 -0.371 0.000 2.261 77 L HA 0.430 4.772 4.340 0.003 0.000 0.289 77 L C -0.237 176.540 176.870 -0.155 0.000 1.059 77 L CA -0.904 53.797 54.840 -0.231 0.000 0.816 77 L CB 0.918 42.772 42.059 -0.341 0.000 1.191 77 L HN 0.364 nan 8.230 nan 0.000 0.431 78 V N 3.220 123.101 119.914 -0.054 0.000 2.389 78 V HA 0.146 4.268 4.120 0.003 0.000 0.264 78 V C 0.041 176.147 176.094 0.021 0.000 1.049 78 V CA -0.227 62.044 62.300 -0.049 0.000 0.932 78 V CB 1.192 32.982 31.823 -0.056 0.000 1.011 78 V HN 0.883 nan 8.190 nan 0.000 0.475 79 C N 4.507 123.804 119.300 -0.005 0.000 2.679 79 C HA 0.366 4.828 4.460 0.003 0.000 0.354 79 C C 1.682 176.667 174.990 -0.009 0.000 1.067 79 C CA -0.253 58.798 59.018 0.054 0.000 1.317 79 C CB 0.806 28.616 27.740 0.117 0.000 1.843 79 C HN 0.950 nan 8.230 nan 0.000 0.459 80 S N 2.410 118.114 115.700 0.006 0.000 2.374 80 S HA -0.180 4.291 4.470 0.003 0.000 0.227 80 S C 1.968 176.532 174.600 -0.060 0.000 1.037 80 S CA 2.117 60.300 58.200 -0.027 0.000 1.024 80 S CB -0.066 63.134 63.200 -0.000 0.000 0.861 80 S HN 1.054 nan 8.310 nan 0.000 0.456 81 S N 1.669 117.368 115.700 -0.001 0.000 2.489 81 S HA 0.356 4.827 4.470 0.003 0.000 0.228 81 S C 0.872 175.209 174.600 -0.439 0.000 0.995 81 S CA 0.242 58.430 58.200 -0.019 0.000 0.934 81 S CB -0.408 62.958 63.200 0.277 0.000 0.771 81 S HN 0.520 nan 8.310 nan 0.000 0.522 82 A N 3.320 125.786 122.820 -0.589 0.000 2.511 82 A HA 0.443 4.765 4.320 0.003 0.000 0.242 82 A C -0.762 176.355 177.584 -0.777 0.000 1.069 82 A CA -1.112 50.214 52.037 -1.185 0.000 0.763 82 A CB 0.017 18.649 19.000 -0.613 0.000 1.001 82 A HN 0.339 nan 8.150 nan 0.000 0.498 83 P HA 0.139 nan 4.420 nan 0.000 0.236 83 P C 0.634 177.778 177.300 -0.261 0.000 1.177 83 P CA 1.256 64.097 63.100 -0.433 0.000 0.773 83 P CB 0.307 31.794 31.700 -0.354 0.000 0.878 84 G N 0.313 108.964 108.800 -0.248 0.000 2.733 84 G HA2 0.576 4.537 3.960 0.003 0.000 0.288 84 G HA3 0.576 4.537 3.960 0.003 0.000 0.288 84 G C -3.021 171.795 174.900 -0.139 0.000 1.373 84 G CA -1.337 43.679 45.100 -0.140 0.000 0.895 84 G HN -0.182 nan 8.290 nan 0.000 0.479 85 P HA 0.370 nan 4.420 nan 0.000 0.272 85 P C -0.785 176.433 177.300 -0.137 0.000 1.223 85 P CA -0.250 62.782 63.100 -0.114 0.000 0.784 85 P CB 1.408 33.063 31.700 -0.074 0.000 0.923 86 L N 1.149 122.211 121.223 -0.268 0.000 2.480 86 L HA 0.376 4.718 4.340 0.003 0.000 0.253 86 L C 0.020 176.505 176.870 -0.641 0.000 1.324 86 L CA -0.299 54.167 54.840 -0.622 0.000 0.916 86 L CB 0.868 42.451 42.059 -0.794 0.000 1.160 86 L HN 0.381 nan 8.230 nan 0.000 0.503 87 E N 2.222 122.310 120.200 -0.187 0.000 2.272 87 E HA 0.620 4.971 4.350 0.003 0.000 0.269 87 E C -1.588 175.051 176.600 0.064 0.000 0.877 87 E CA -0.374 55.968 56.400 -0.096 0.000 0.755 87 E CB 1.827 31.470 29.700 -0.095 0.000 1.192 87 E HN 0.312 nan 8.360 nan 0.000 0.422 88 L N 3.292 124.447 121.223 -0.114 0.000 2.296 88 L HA 0.421 4.763 4.340 0.003 0.000 0.286 88 L C -0.402 176.334 176.870 -0.222 0.000 1.023 88 L CA -1.053 53.565 54.840 -0.369 0.000 0.812 88 L CB 1.455 43.015 42.059 -0.831 0.000 1.223 88 L HN 0.578 nan 8.230 nan 0.000 0.421 89 D N 3.944 124.334 120.400 -0.017 0.000 2.393 89 D HA 0.180 4.822 4.640 0.003 0.000 0.232 89 D C 0.646 177.007 176.300 0.102 0.000 1.192 89 D CA -0.084 53.927 54.000 0.018 0.000 0.882 89 D CB 1.126 41.956 40.800 0.050 0.000 1.038 89 D HN 0.419 nan 8.370 nan 0.000 0.499 90 L N 2.861 124.041 121.223 -0.072 0.000 2.599 90 L HA 0.006 4.347 4.340 0.003 0.000 0.230 90 L C 2.203 179.033 176.870 -0.066 0.000 1.141 90 L CA 0.656 55.433 54.840 -0.106 0.000 0.877 90 L CB -0.206 41.594 42.059 -0.432 0.000 1.009 90 L HN 0.453 nan 8.230 nan 0.000 0.447 91 T N -3.521 111.005 114.554 -0.047 0.000 3.067 91 T HA 0.105 4.457 4.350 0.003 0.000 0.257 91 T C 1.199 175.887 174.700 -0.021 0.000 1.105 91 T CA 0.394 62.473 62.100 -0.034 0.000 1.104 91 T CB -0.044 68.802 68.868 -0.037 0.000 0.925 91 T HN 0.247 nan 8.240 nan 0.000 0.498 92 G N 0.721 109.515 108.800 -0.009 0.000 2.546 92 G HA2 0.328 4.290 3.960 0.003 0.000 0.239 92 G HA3 0.328 4.290 3.960 0.003 0.000 0.239 92 G C -0.883 173.966 174.900 -0.086 0.000 1.476 92 G CA -0.474 44.608 45.100 -0.031 0.000 1.064 92 G HN 0.325 nan 8.290 nan 0.000 0.561 93 D N -0.013 120.301 120.400 -0.143 0.000 2.316 93 D HA 0.183 4.825 4.640 0.003 0.000 0.245 93 D C 1.571 177.605 176.300 -0.443 0.000 1.171 93 D CA -0.238 53.641 54.000 -0.201 0.000 0.856 93 D CB 1.196 41.905 40.800 -0.152 0.000 1.090 93 D HN 0.149 nan 8.370 nan 0.000 0.476 94 L N 3.001 123.997 121.223 -0.379 0.000 2.240 94 L HA -0.055 4.287 4.340 0.003 0.000 0.211 94 L C 1.980 178.535 176.870 -0.526 0.000 1.106 94 L CA 0.428 54.920 54.840 -0.580 0.000 0.793 94 L CB -0.087 41.933 42.059 -0.065 0.000 0.927 94 L HN 0.338 nan 8.230 nan 0.000 0.446 95 E N 0.242 120.274 120.200 -0.280 0.000 2.204 95 E HA -0.136 4.215 4.350 0.003 0.000 0.195 95 E C 2.348 178.850 176.600 -0.164 0.000 0.990 95 E CA 1.030 57.342 56.400 -0.147 0.000 0.821 95 E CB -0.206 29.442 29.700 -0.086 0.000 0.750 95 E HN 0.378 nan 8.360 nan 0.000 0.477 96 S N 0.995 116.519 115.700 -0.292 0.000 2.374 96 S HA -0.149 4.323 4.470 0.003 0.000 0.227 96 S C 1.654 176.238 174.600 -0.027 0.000 1.037 96 S CA 1.090 59.179 58.200 -0.184 0.000 1.024 96 S CB -0.397 62.670 63.200 -0.221 0.000 0.861 96 S HN 0.215 nan 8.310 nan 0.000 0.456 97 F N 1.827 121.802 119.950 0.042 0.000 2.250 97 F HA -0.009 4.519 4.527 0.003 0.000 0.301 97 F C 2.058 177.891 175.800 0.056 0.000 1.077 97 F CA 0.261 58.290 58.000 0.048 0.000 1.348 97 F CB -0.887 38.188 39.000 0.126 0.000 1.040 97 F HN 0.154 nan 8.300 nan 0.000 0.509 98 K N 0.690 121.213 120.400 0.205 0.000 2.147 98 K HA -0.179 4.143 4.320 0.003 0.000 0.205 98 K C 1.991 178.641 176.600 0.083 0.000 1.049 98 K CA 1.481 57.845 56.287 0.129 0.000 0.936 98 K CB -0.165 32.379 32.500 0.073 0.000 0.722 98 K HN 0.349 nan 8.250 nan 0.000 0.446 99 K N 0.422 120.864 120.400 0.071 0.000 2.393 99 K HA 0.029 4.350 4.320 0.003 0.000 0.193 99 K C 0.269 176.900 176.600 0.053 0.000 1.026 99 K CA 0.231 56.547 56.287 0.049 0.000 1.064 99 K CB 0.346 32.866 32.500 0.033 0.000 0.833 99 K HN 0.060 nan 8.250 nan 0.000 0.521 100 Q N 0.643 120.484 119.800 0.068 0.000 2.195 100 Q HA 0.359 4.701 4.340 0.003 0.000 0.250 100 Q C -0.984 175.019 176.000 0.005 0.000 0.988 100 Q CA -0.879 54.947 55.803 0.039 0.000 0.911 100 Q CB 2.040 30.800 28.738 0.037 0.000 1.258 100 Q HN 0.092 nan 8.270 nan 0.000 0.475 101 S N -0.181 115.506 115.700 -0.021 0.000 2.541 101 S HA 0.616 5.088 4.470 0.003 0.000 0.271 101 S C -1.766 172.843 174.600 0.015 0.000 1.133 101 S CA -0.635 57.559 58.200 -0.009 0.000 0.876 101 S CB 0.634 63.877 63.200 0.072 0.000 1.105 101 S HN 0.367 nan 8.310 nan 0.000 0.470 102 F N 2.415 122.479 119.950 0.191 0.000 2.404 102 F HA 0.494 5.023 4.527 0.003 0.000 0.345 102 F C 0.374 176.261 175.800 0.144 0.000 1.110 102 F CA -0.929 57.167 58.000 0.160 0.000 1.130 102 F CB 1.329 40.436 39.000 0.179 0.000 1.129 102 F HN 0.222 nan 8.300 nan 0.000 0.500 103 V N 5.466 125.597 119.914 0.361 0.000 2.439 103 V HA 0.393 4.515 4.120 0.003 0.000 0.282 103 V C -0.004 176.229 176.094 0.232 0.000 1.039 103 V CA -0.658 61.785 62.300 0.239 0.000 0.913 103 V CB 1.457 33.410 31.823 0.217 0.000 0.983 103 V HN 0.503 nan 8.190 nan 0.000 0.460 104 L N 4.447 125.686 121.223 0.026 0.000 2.346 104 L HA 0.552 4.893 4.340 0.003 0.000 0.276 104 L C 0.070 176.612 176.870 -0.546 0.000 1.006 104 L CA -0.729 53.994 54.840 -0.195 0.000 0.817 104 L CB 1.956 43.928 42.059 -0.144 0.000 1.272 104 L HN 0.547 nan 8.230 nan 0.000 0.421 105 K N 3.150 122.803 120.400 -1.245 0.000 2.368 105 K HA 0.097 4.419 4.320 0.003 0.000 0.282 105 K C 0.035 176.378 176.600 -0.430 0.000 1.035 105 K CA -0.399 55.314 56.287 -0.956 0.000 0.973 105 K CB 0.671 32.312 32.500 -1.432 0.000 0.957 105 K HN 0.641 nan 8.250 nan 0.000 0.474 106 E N 3.034 123.080 120.200 -0.257 0.000 2.502 106 E HA -0.015 4.337 4.350 0.003 0.000 0.261 106 E C 0.632 177.182 176.600 -0.084 0.000 0.974 106 E CA 0.409 56.736 56.400 -0.121 0.000 0.936 106 E CB 0.217 29.874 29.700 -0.072 0.000 0.926 106 E HN 0.868 nan 8.360 nan 0.000 0.459 107 G N 1.693 110.481 108.800 -0.021 0.000 2.225 107 G HA2 -0.342 3.620 3.960 0.003 0.000 0.254 107 G HA3 -0.342 3.620 3.960 0.003 0.000 0.254 107 G C 0.385 175.315 174.900 0.050 0.000 0.988 107 G CA 0.110 45.219 45.100 0.014 0.000 0.625 107 G HN 1.212 nan 8.290 nan 0.000 0.527 108 V N -1.147 118.803 119.914 0.060 0.000 2.881 108 V HA 0.696 4.818 4.120 0.003 0.000 0.303 108 V C 0.402 176.620 176.094 0.207 0.000 1.070 108 V CA -0.713 61.671 62.300 0.140 0.000 1.074 108 V CB 1.444 33.392 31.823 0.207 0.000 1.012 108 V HN 0.347 nan 8.190 nan 0.000 0.482 109 E N 2.778 123.081 120.200 0.172 0.000 2.313 109 E HA 0.575 4.927 4.350 0.003 0.000 0.272 109 E C -1.206 175.523 176.600 0.215 0.000 1.038 109 E CA -0.272 56.202 56.400 0.123 0.000 0.863 109 E CB 1.523 31.246 29.700 0.038 0.000 1.060 109 E HN 0.886 nan 8.360 nan 0.000 0.402 110 Y N -1.061 119.259 120.300 0.033 0.000 2.624 110 Y HA 0.598 5.149 4.550 0.003 0.000 0.334 110 Y C -1.071 174.829 175.900 -0.000 0.000 1.155 110 Y CA -1.301 56.811 58.100 0.020 0.000 1.046 110 Y CB 1.060 39.544 38.460 0.041 0.000 1.316 110 Y HN 0.301 nan 8.280 nan 0.000 0.457 111 R N 1.590 122.118 120.500 0.047 0.000 2.892 111 R HA 0.764 5.106 4.340 0.003 0.000 0.265 111 R C -1.467 174.883 176.300 0.083 0.000 1.025 111 R CA -1.121 54.955 56.100 -0.040 0.000 0.982 111 R CB 2.671 32.908 30.300 -0.104 0.000 1.185 111 R HN 0.739 nan 8.270 nan 0.000 0.484 112 I N 1.220 121.795 120.570 0.009 0.000 2.377 112 I HA 0.311 4.482 4.170 0.003 0.000 0.293 112 I C -0.299 175.729 176.117 -0.148 0.000 0.987 112 I CA -0.504 60.792 61.300 -0.006 0.000 1.185 112 I CB 1.680 39.746 38.000 0.111 0.000 1.341 112 I HN 0.304 nan 8.210 nan 0.000 0.455 113 K N 7.005 127.316 120.400 -0.148 0.000 2.323 113 K HA 0.560 4.882 4.320 0.003 0.000 0.259 113 K C -1.331 175.185 176.600 -0.141 0.000 0.947 113 K CA -0.619 55.575 56.287 -0.156 0.000 0.819 113 K CB 1.194 33.611 32.500 -0.137 0.000 1.109 113 K HN 0.413 nan 8.250 nan 0.000 0.429 114 I N 2.970 123.497 120.570 -0.072 0.000 2.378 114 I HA 0.248 4.419 4.170 0.003 0.000 0.291 114 I C -0.251 175.875 176.117 0.015 0.000 0.992 114 I CA -0.563 60.675 61.300 -0.103 0.000 1.154 114 I CB 1.406 39.302 38.000 -0.174 0.000 1.315 114 I HN 0.544 nan 8.210 nan 0.000 0.448 115 S N 6.964 122.615 115.700 -0.082 0.000 2.509 115 S HA 0.857 5.329 4.470 0.003 0.000 0.297 115 S C -0.629 173.950 174.600 -0.035 0.000 1.118 115 S CA -0.476 57.675 58.200 -0.080 0.000 1.074 115 S CB 1.464 64.580 63.200 -0.141 0.000 1.038 115 S HN 0.453 nan 8.310 nan 0.000 0.498 116 F N -0.545 119.295 119.950 -0.184 0.000 2.665 116 F HA 0.667 5.195 4.527 0.003 0.000 0.308 116 F C -1.075 174.697 175.800 -0.046 0.000 1.112 116 F CA -1.366 56.527 58.000 -0.179 0.000 0.972 116 F CB 1.093 39.927 39.000 -0.275 0.000 1.295 116 F HN 0.369 nan 8.300 nan 0.000 0.440 117 R N 1.925 122.460 120.500 0.058 0.000 2.460 117 R HA 0.811 5.152 4.340 0.003 0.000 0.303 117 R C -1.575 174.826 176.300 0.169 0.000 0.968 117 R CA -1.300 54.812 56.100 0.021 0.000 0.889 117 R CB 2.400 32.687 30.300 -0.022 0.000 1.123 117 R HN 0.551 nan 8.270 nan 0.000 0.455 118 V N 2.921 122.965 119.914 0.216 0.000 2.384 118 V HA 0.158 4.280 4.120 0.003 0.000 0.287 118 V C 0.160 176.343 176.094 0.148 0.000 1.020 118 V CA -0.672 61.765 62.300 0.228 0.000 0.850 118 V CB 1.449 33.478 31.823 0.343 0.000 0.987 118 V HN 0.794 nan 8.190 nan 0.000 0.436 119 N N 2.955 121.718 118.700 0.105 0.000 2.436 119 N HA 0.155 4.897 4.740 0.003 0.000 0.178 119 N C 1.429 176.979 175.510 0.067 0.000 1.026 119 N CA 0.713 53.805 53.050 0.070 0.000 0.880 119 N CB 0.636 39.156 38.487 0.055 0.000 1.061 119 N HN 0.569 nan 8.380 nan 0.000 0.434 120 R N -0.331 120.214 120.500 0.076 0.000 2.551 120 R HA 0.306 4.648 4.340 0.003 0.000 0.202 120 R C -0.159 176.184 176.300 0.072 0.000 0.861 120 R CA 0.142 56.281 56.100 0.066 0.000 1.018 120 R CB 1.201 31.535 30.300 0.056 0.000 1.435 120 R HN 0.073 nan 8.270 nan 0.000 0.659 121 E N 0.836 121.086 120.200 0.083 0.000 2.343 121 E HA 0.385 4.736 4.350 0.003 0.000 0.270 121 E C -0.790 175.868 176.600 0.096 0.000 0.895 121 E CA -0.658 55.791 56.400 0.080 0.000 0.767 121 E CB 2.758 32.501 29.700 0.072 0.000 1.248 121 E HN -0.035 nan 8.360 nan 0.000 0.440 122 I N 1.611 122.233 120.570 0.086 0.000 2.836 122 I HA 0.105 4.276 4.170 0.003 0.000 0.285 122 I C -0.069 176.104 176.117 0.093 0.000 1.174 122 I CA -0.103 61.253 61.300 0.093 0.000 1.405 122 I CB 0.442 38.482 38.000 0.068 0.000 1.385 122 I HN 0.148 nan 8.210 nan 0.000 0.594 123 V N 4.006 123.986 119.914 0.109 0.000 2.914 123 V HA 0.503 4.624 4.120 0.003 0.000 0.314 123 V C -0.208 175.936 176.094 0.084 0.000 1.084 123 V CA -0.457 61.906 62.300 0.105 0.000 0.963 123 V CB 2.226 34.118 31.823 0.115 0.000 1.025 123 V HN 0.931 nan 8.190 nan 0.000 0.432 124 S N 1.065 116.799 115.700 0.056 0.000 2.570 124 S HA 0.741 5.213 4.470 0.003 0.000 0.286 124 S C 0.441 175.044 174.600 0.005 0.000 1.099 124 S CA 0.022 58.236 58.200 0.024 0.000 0.913 124 S CB 1.758 64.963 63.200 0.008 0.000 1.085 124 S HN 2.400 nan 8.310 nan 0.000 0.480 125 G N 2.003 110.794 108.800 -0.015 0.000 2.221 125 G HA2 -0.212 3.750 3.960 0.003 0.000 0.265 125 G HA3 -0.212 3.750 3.960 0.003 0.000 0.265 125 G C 0.202 175.052 174.900 -0.085 0.000 1.041 125 G CA 0.190 45.265 45.100 -0.041 0.000 0.807 125 G HN 0.741 nan 8.290 nan 0.000 0.502 126 M N -0.392 119.149 119.600 -0.099 0.000 2.248 126 M HA 0.180 4.661 4.480 0.003 0.000 0.343 126 M C 0.614 176.705 176.300 -0.349 0.000 1.243 126 M CA 1.180 56.305 55.300 -0.291 0.000 1.025 126 M CB 0.634 33.025 32.600 -0.349 0.000 1.759 126 M HN 0.405 nan 8.290 nan 0.000 0.452 127 K N 3.248 123.366 120.400 -0.469 0.000 2.513 127 K HA 0.313 4.635 4.320 0.003 0.000 0.251 127 K C -2.110 174.364 176.600 -0.211 0.000 0.939 127 K CA -0.605 55.521 56.287 -0.268 0.000 0.793 127 K CB 2.027 34.434 32.500 -0.155 0.000 1.241 127 K HN 0.549 nan 8.250 nan 0.000 0.431 128 Y N 5.416 125.656 120.300 -0.099 0.000 2.331 128 Y HA 0.515 5.067 4.550 0.003 0.000 0.338 128 Y C -1.167 174.876 175.900 0.237 0.000 0.992 128 Y CA -0.863 57.351 58.100 0.189 0.000 1.121 128 Y CB 0.774 39.453 38.460 0.364 0.000 1.184 128 Y HN 0.453 nan 8.280 nan 0.000 0.469 129 I N 6.291 126.628 120.570 -0.388 0.000 2.465 129 I HA 0.376 4.548 4.170 0.003 0.000 0.291 129 I C -0.920 174.866 176.117 -0.552 0.000 1.014 129 I CA -0.765 60.310 61.300 -0.374 0.000 1.093 129 I CB 1.921 39.810 38.000 -0.186 0.000 1.267 129 I HN 0.490 nan 8.210 nan 0.000 0.431 130 Q N 5.259 124.805 119.800 -0.423 0.000 2.310 130 Q HA 0.441 4.782 4.340 0.003 0.000 0.270 130 Q C -1.259 174.581 176.000 -0.266 0.000 1.025 130 Q CA -0.709 54.942 55.803 -0.253 0.000 0.772 130 Q CB 2.475 31.196 28.738 -0.028 0.000 1.253 130 Q HN 0.572 nan 8.270 nan 0.000 0.450 131 H N 1.557 120.568 119.070 -0.099 0.000 2.476 131 H HA 0.338 4.895 4.556 0.003 0.000 0.328 131 H C -0.510 174.754 175.328 -0.106 0.000 1.073 131 H CA -0.317 55.658 56.048 -0.121 0.000 1.229 131 H CB 1.618 31.349 29.762 -0.052 0.000 1.432 131 H HN 0.420 nan 8.280 nan 0.000 0.477 132 T N 3.997 118.481 114.554 -0.116 0.000 2.824 132 T HA 0.379 4.730 4.350 0.003 0.000 0.280 132 T C -0.686 173.902 174.700 -0.187 0.000 0.995 132 T CA -0.534 61.539 62.100 -0.044 0.000 1.009 132 T CB 0.585 69.452 68.868 -0.000 0.000 0.955 132 T HN 0.332 nan 8.240 nan 0.000 0.452 133 Y N 1.130 121.437 120.300 0.011 0.000 2.536 133 Y HA 0.633 5.185 4.550 0.003 0.000 0.347 133 Y C 0.559 176.436 175.900 -0.038 0.000 1.000 133 Y CA -1.290 56.804 58.100 -0.010 0.000 1.051 133 Y CB 1.698 40.138 38.460 -0.034 0.000 1.259 133 Y HN 0.325 nan 8.280 nan 0.000 0.468 134 R N 1.678 122.218 120.500 0.068 0.000 2.561 134 R HA 0.366 4.708 4.340 0.003 0.000 0.297 134 R C -0.729 175.557 176.300 -0.022 0.000 0.969 134 R CA -1.195 54.865 56.100 -0.067 0.000 0.879 134 R CB 1.605 31.784 30.300 -0.201 0.000 1.178 134 R HN 0.479 nan 8.270 nan 0.000 0.445 135 K N 1.055 121.430 120.400 -0.042 0.000 3.177 135 K HA -0.237 4.085 4.320 0.003 0.000 0.266 135 K C 0.715 177.318 176.600 0.004 0.000 0.937 135 K CA 1.200 57.471 56.287 -0.027 0.000 0.702 135 K CB -1.829 30.648 32.500 -0.039 0.000 1.365 135 K HN 1.242 nan 8.250 nan 0.000 0.466 136 G N -2.251 106.566 108.800 0.029 0.000 2.184 136 G HA2 -0.324 3.637 3.960 0.003 0.000 0.264 136 G HA3 -0.324 3.637 3.960 0.003 0.000 0.264 136 G C 0.113 175.105 174.900 0.154 0.000 0.975 136 G CA 0.169 45.292 45.100 0.038 0.000 0.642 136 G HN 0.329 nan 8.290 nan 0.000 0.536 137 V N 0.845 120.863 119.914 0.174 0.000 2.459 137 V HA 0.472 4.594 4.120 0.003 0.000 0.295 137 V C 0.671 176.822 176.094 0.095 0.000 1.029 137 V CA -0.955 61.431 62.300 0.144 0.000 0.874 137 V CB 1.820 33.669 31.823 0.043 0.000 0.985 137 V HN 0.359 nan 8.190 nan 0.000 0.438 138 K N 3.916 124.276 120.400 -0.067 0.000 2.383 138 K HA 0.246 4.568 4.320 0.003 0.000 0.286 138 K C 0.777 177.229 176.600 -0.246 0.000 1.051 138 K CA -0.035 55.946 56.287 -0.510 0.000 0.974 138 K CB 0.485 32.657 32.500 -0.546 0.000 0.968 138 K HN 0.770 nan 8.250 nan 0.000 0.475 139 I N -0.422 120.014 120.570 -0.223 0.000 4.187 139 I HA 0.370 4.541 4.170 0.003 0.000 0.326 139 I C -0.273 175.787 176.117 -0.095 0.000 1.302 139 I CA -0.348 60.891 61.300 -0.102 0.000 1.196 139 I CB 0.571 38.555 38.000 -0.028 0.000 1.095 139 I HN 0.431 nan 8.210 nan 0.000 0.411 140 D N 0.986 121.299 120.400 -0.145 0.000 2.717 140 D HA 0.391 5.033 4.640 0.003 0.000 0.223 140 D C -1.365 174.829 176.300 -0.176 0.000 1.240 140 D CA -0.574 53.353 54.000 -0.121 0.000 0.801 140 D CB 2.040 42.798 40.800 -0.069 0.000 1.556 140 D HN 0.114 nan 8.370 nan 0.000 0.462 141 K N 1.971 122.257 120.400 -0.189 0.000 2.426 141 K HA 0.671 4.993 4.320 0.003 0.000 0.254 141 K C -1.584 174.853 176.600 -0.273 0.000 0.936 141 K CA -0.489 55.612 56.287 -0.309 0.000 0.801 141 K CB 1.753 34.074 32.500 -0.298 0.000 1.139 141 K HN 0.438 nan 8.250 nan 0.000 0.424 142 T N 2.879 117.246 114.554 -0.311 0.000 2.921 142 T HA 0.286 4.638 4.350 0.003 0.000 0.297 142 T C -1.509 172.950 174.700 -0.402 0.000 1.013 142 T CA -0.821 61.080 62.100 -0.332 0.000 0.990 142 T CB 1.340 70.033 68.868 -0.291 0.000 1.023 142 T HN 0.473 nan 8.240 nan 0.000 0.447 143 D N 1.546 121.699 120.400 -0.412 0.000 2.185 143 D HA 0.488 5.129 4.640 0.003 0.000 0.247 143 D C -0.963 175.103 176.300 -0.389 0.000 1.027 143 D CA -0.132 53.691 54.000 -0.295 0.000 0.861 143 D CB 1.141 41.830 40.800 -0.186 0.000 1.202 143 D HN 0.434 nan 8.370 nan 0.000 0.453 144 Y N 0.717 121.048 120.300 0.052 0.000 2.361 144 Y HA 0.295 4.846 4.550 0.003 0.000 0.337 144 Y C 0.251 176.148 175.900 -0.006 0.000 0.965 144 Y CA -1.043 57.142 58.100 0.143 0.000 1.091 144 Y CB 1.551 40.259 38.460 0.413 0.000 1.182 144 Y HN 0.082 nan 8.280 nan 0.000 0.450 145 M N 3.618 123.293 119.600 0.124 0.000 2.162 145 M HA 0.162 4.644 4.480 0.003 0.000 0.356 145 M C 0.271 176.512 176.300 -0.099 0.000 1.303 145 M CA 0.093 55.392 55.300 -0.002 0.000 1.116 145 M CB 1.128 33.742 32.600 0.024 0.000 1.632 145 M HN 0.736 nan 8.290 nan 0.000 0.469 146 V N 2.941 122.707 119.914 -0.247 0.000 2.922 146 V HA 0.442 4.564 4.120 0.003 0.000 0.242 146 V C 1.111 177.257 176.094 0.087 0.000 1.094 146 V CA 1.030 63.120 62.300 -0.351 0.000 1.106 146 V CB -0.024 31.469 31.823 -0.551 0.000 0.799 146 V HN 1.058 nan 8.190 nan 0.000 0.474 147 G N -0.093 108.745 108.800 0.063 0.000 2.318 147 G HA2 -0.026 3.936 3.960 0.003 0.000 0.367 147 G HA3 -0.026 3.936 3.960 0.003 0.000 0.367 147 G C -0.641 174.263 174.900 0.006 0.000 1.260 147 G CA -0.165 44.944 45.100 0.016 0.000 1.055 147 G HN 0.237 nan 8.290 nan 0.000 0.484 148 S N -0.388 115.172 115.700 -0.233 0.000 2.509 148 S HA 0.825 5.297 4.470 0.003 0.000 0.297 148 S C -1.309 172.980 174.600 -0.518 0.000 1.118 148 S CA -0.279 57.813 58.200 -0.181 0.000 1.074 148 S CB 1.331 64.459 63.200 -0.120 0.000 1.038 148 S HN 0.572 nan 8.310 nan 0.000 0.498 149 Y N -0.059 120.196 120.300 -0.074 0.000 2.492 149 Y HA 0.624 5.176 4.550 0.003 0.000 0.346 149 Y C 0.605 176.494 175.900 -0.018 0.000 0.997 149 Y CA -0.862 57.150 58.100 -0.146 0.000 1.025 149 Y CB 1.940 40.239 38.460 -0.269 0.000 1.263 149 Y HN 0.797 nan 8.280 nan 0.000 0.454 150 G N 1.626 110.533 108.800 0.178 0.000 2.509 150 G HA2 0.636 4.597 3.960 0.003 0.000 0.328 150 G HA3 0.636 4.597 3.960 0.003 0.000 0.328 150 G C -2.976 172.103 174.900 0.298 0.000 1.194 150 G CA -2.078 43.141 45.100 0.197 0.000 0.967 150 G HN 0.300 nan 8.290 nan 0.000 0.488 151 P HA 0.279 nan 4.420 nan 0.000 0.276 151 P C -0.631 176.757 177.300 0.147 0.000 1.230 151 P CA -0.060 63.151 63.100 0.185 0.000 0.776 151 P CB 1.211 32.980 31.700 0.116 0.000 0.888 152 R N 0.925 121.479 120.500 0.091 0.000 2.733 152 R HA 0.694 5.036 4.340 0.003 0.000 0.272 152 R C 0.336 176.587 176.300 -0.082 0.000 1.029 152 R CA -0.870 55.221 56.100 -0.015 0.000 0.888 152 R CB 0.210 30.471 30.300 -0.064 0.000 1.251 152 R HN 0.175 nan 8.270 nan 0.000 0.464 153 A N 1.079 123.845 122.820 -0.090 0.000 1.873 153 A HA 0.186 4.508 4.320 0.003 0.000 0.215 153 A C 1.107 178.600 177.584 -0.152 0.000 1.186 153 A CA 1.407 53.387 52.037 -0.095 0.000 0.616 153 A CB -0.759 18.197 19.000 -0.073 0.000 0.823 153 A HN 0.815 nan 8.150 nan 0.000 0.442 154 A N -0.198 122.492 122.820 -0.218 0.000 2.363 154 A HA 0.606 4.928 4.320 0.003 0.000 0.270 154 A C 0.684 178.021 177.584 -0.411 0.000 1.121 154 A CA 0.001 51.879 52.037 -0.264 0.000 0.800 154 A CB -0.219 18.635 19.000 -0.243 0.000 1.052 154 A HN 1.416 nan 8.150 nan 0.000 0.493 155 A N 1.961 124.584 122.820 -0.328 0.000 2.555 155 A HA 0.405 4.726 4.320 0.003 0.000 0.233 155 A C -0.385 176.878 177.584 -0.534 0.000 1.060 155 A CA 0.489 52.292 52.037 -0.391 0.000 0.759 155 A CB -0.287 18.555 19.000 -0.263 0.000 0.995 155 A HN 0.692 nan 8.150 nan 0.000 0.506 156 Y N 0.216 120.155 120.300 -0.602 0.000 2.354 156 Y HA 0.460 5.012 4.550 0.003 0.000 0.322 156 Y C 0.816 176.346 175.900 -0.616 0.000 1.253 156 Y CA -0.112 57.597 58.100 -0.652 0.000 1.272 156 Y CB 1.185 38.989 38.460 -1.094 0.000 1.255 156 Y HN 0.659 nan 8.280 nan 0.000 0.500 157 E N 1.732 121.890 120.200 -0.070 0.000 2.248 157 E HA 0.322 4.674 4.350 0.003 0.000 0.267 157 E C -1.872 174.879 176.600 0.253 0.000 0.877 157 E CA -0.853 55.567 56.400 0.034 0.000 0.759 157 E CB 2.617 32.307 29.700 -0.018 0.000 1.182 157 E HN 0.399 nan 8.360 nan 0.000 0.418 158 F N 3.751 123.798 119.950 0.163 0.000 2.507 158 F HA 0.403 4.932 4.527 0.003 0.000 0.325 158 F C -1.660 174.171 175.800 0.052 0.000 1.116 158 F CA -0.959 57.151 58.000 0.184 0.000 0.930 158 F CB 0.792 39.966 39.000 0.290 0.000 1.146 158 F HN 0.244 nan 8.300 nan 0.000 0.447 159 L N 5.455 126.147 121.223 -0.886 0.000 2.322 159 L HA 0.381 4.723 4.340 0.003 0.000 0.281 159 L C 0.361 176.576 176.870 -1.092 0.000 1.014 159 L CA -0.522 53.870 54.840 -0.748 0.000 0.815 159 L CB 1.705 43.546 42.059 -0.363 0.000 1.247 159 L HN 0.821 nan 8.230 nan 0.000 0.421 160 T N 1.160 115.270 114.554 -0.741 0.000 2.813 160 T HA 0.374 4.726 4.350 0.003 0.000 0.297 160 T C -2.370 172.188 174.700 -0.235 0.000 1.036 160 T CA -1.270 60.546 62.100 -0.473 0.000 1.044 160 T CB 0.532 69.144 68.868 -0.428 0.000 0.993 160 T HN 0.283 nan 8.240 nan 0.000 0.535 161 P HA 0.177 nan 4.420 nan 0.000 0.269 161 P C -0.376 176.866 177.300 -0.097 0.000 1.217 161 P CA -0.564 62.516 63.100 -0.033 0.000 0.783 161 P CB 0.200 31.935 31.700 0.059 0.000 0.898 162 V N 2.805 122.657 119.914 -0.104 0.000 2.599 162 V HA 0.036 4.158 4.120 0.003 0.000 0.300 162 V C 0.926 176.898 176.094 -0.204 0.000 1.034 162 V CA 0.711 62.915 62.300 -0.159 0.000 1.115 162 V CB -0.415 31.347 31.823 -0.102 0.000 0.934 162 V HN 0.636 nan 8.190 nan 0.000 0.485 163 E N 4.201 124.155 120.200 -0.410 0.000 2.393 163 E HA 0.649 5.001 4.350 0.003 0.000 0.265 163 E C -1.168 175.203 176.600 -0.381 0.000 0.941 163 E CA -1.118 55.041 56.400 -0.401 0.000 0.801 163 E CB 2.257 31.701 29.700 -0.426 0.000 1.313 163 E HN 0.655 nan 8.360 nan 0.000 0.435 164 E N 0.101 120.225 120.200 -0.125 0.000 2.199 164 E HA 0.563 4.914 4.350 0.003 0.000 0.269 164 E C -0.861 175.864 176.600 0.209 0.000 0.899 164 E CA -1.062 55.370 56.400 0.053 0.000 0.772 164 E CB 2.016 31.738 29.700 0.038 0.000 1.155 164 E HN 0.631 nan 8.360 nan 0.000 0.408 165 A N 4.218 127.223 122.820 0.308 0.000 2.462 165 A HA 0.284 4.606 4.320 0.003 0.000 0.243 165 A C -2.010 175.618 177.584 0.073 0.000 1.076 165 A CA -0.947 51.196 52.037 0.175 0.000 0.773 165 A CB -0.328 18.700 19.000 0.046 0.000 1.010 165 A HN 0.376 nan 8.150 nan 0.000 0.493 166 P HA 0.294 nan 4.420 nan 0.000 0.274 166 P C -0.734 176.583 177.300 0.029 0.000 1.246 166 P CA -0.158 62.966 63.100 0.040 0.000 0.795 166 P CB 0.770 32.504 31.700 0.056 0.000 1.006 167 K N -0.193 120.223 120.400 0.027 0.000 2.340 167 K HA 0.685 5.007 4.320 0.003 0.000 0.244 167 K C -0.112 176.500 176.600 0.021 0.000 0.973 167 K CA -0.543 55.752 56.287 0.014 0.000 0.828 167 K CB 1.797 34.301 32.500 0.007 0.000 1.226 167 K HN 0.919 nan 8.250 nan 0.000 0.437 168 G N 0.713 109.521 108.800 0.012 0.000 2.619 168 G HA2 -0.209 3.752 3.960 0.003 0.000 0.686 168 G HA3 -0.209 3.752 3.960 0.003 0.000 0.686 168 G C 0.315 175.224 174.900 0.016 0.000 1.256 168 G CA -0.186 44.922 45.100 0.013 0.000 0.826 168 G HN 0.634 nan 8.290 nan 0.000 0.619 169 M N -0.066 119.540 119.600 0.010 0.000 2.082 169 M HA -0.109 4.373 4.480 0.003 0.000 0.258 169 M C 2.497 178.802 176.300 0.009 0.000 1.069 169 M CA 2.012 57.316 55.300 0.007 0.000 1.102 169 M CB -0.334 32.267 32.600 0.002 0.000 1.336 169 M HN 0.541 nan 8.290 nan 0.000 0.404 170 L N 0.302 121.531 121.223 0.012 0.000 2.017 170 L HA -0.108 4.234 4.340 0.003 0.000 0.208 170 L C 2.717 179.601 176.870 0.023 0.000 1.073 170 L CA 2.254 57.100 54.840 0.009 0.000 0.745 170 L CB -1.635 40.432 42.059 0.012 0.000 0.894 170 L HN 0.364 nan 8.230 nan 0.000 0.432 171 A N -1.382 121.474 122.820 0.059 0.000 2.072 171 A HA -0.025 4.297 4.320 0.003 0.000 0.216 171 A C 1.479 179.168 177.584 0.175 0.000 1.156 171 A CA 0.080 52.199 52.037 0.137 0.000 0.701 171 A CB -0.272 18.807 19.000 0.133 0.000 0.816 171 A HN 0.249 nan 8.150 nan 0.000 0.458 172 R N -0.786 119.769 120.500 0.090 0.000 2.784 172 R HA 0.398 4.740 4.340 0.003 0.000 0.266 172 R C 0.886 177.223 176.300 0.061 0.000 1.044 172 R CA 0.975 57.124 56.100 0.081 0.000 1.151 172 R CB 0.065 30.382 30.300 0.029 0.000 1.037 172 R HN 0.633 nan 8.270 nan 0.000 0.478 173 G N 0.359 109.202 108.800 0.072 0.000 2.384 173 G HA2 -0.195 3.767 3.960 0.003 0.000 0.204 173 G HA3 -0.195 3.767 3.960 0.003 0.000 0.204 173 G C -1.080 173.844 174.900 0.039 0.000 1.237 173 G CA -0.696 44.412 45.100 0.014 0.000 1.060 173 G HN 0.529 nan 8.290 nan 0.000 0.514 174 S N -0.205 115.449 115.700 -0.077 0.000 2.554 174 S HA 0.755 5.227 4.470 0.003 0.000 0.278 174 S C -1.087 173.381 174.600 -0.220 0.000 1.242 174 S CA -0.054 58.125 58.200 -0.035 0.000 1.051 174 S CB 1.051 64.227 63.200 -0.041 0.000 0.986 174 S HN 0.568 nan 8.310 nan 0.000 0.502 175 Y N 0.468 120.755 120.300 -0.021 0.000 2.492 175 Y HA 0.489 5.040 4.550 0.003 0.000 0.346 175 Y C 0.246 176.100 175.900 -0.076 0.000 0.997 175 Y CA -0.939 57.138 58.100 -0.037 0.000 1.025 175 Y CB 1.819 40.245 38.460 -0.057 0.000 1.263 175 Y HN 0.674 nan 8.280 nan 0.000 0.454 176 S N 2.263 118.011 115.700 0.080 0.000 2.503 176 S HA 0.887 5.358 4.470 0.003 0.000 0.301 176 S C -1.079 173.489 174.600 -0.054 0.000 1.087 176 S CA -0.625 57.554 58.200 -0.034 0.000 1.042 176 S CB 1.252 64.419 63.200 -0.054 0.000 1.043 176 S HN 0.494 nan 8.310 nan 0.000 0.489 177 I N 1.927 122.298 120.570 -0.332 0.000 2.465 177 I HA 0.419 4.590 4.170 0.003 0.000 0.291 177 I C -0.292 175.658 176.117 -0.278 0.000 1.014 177 I CA -0.517 60.535 61.300 -0.412 0.000 1.093 177 I CB 2.114 39.454 38.000 -1.099 0.000 1.267 177 I HN 0.580 nan 8.210 nan 0.000 0.431 178 K N 4.545 124.933 120.400 -0.020 0.000 2.316 178 K HA 0.563 4.885 4.320 0.003 0.000 0.267 178 K C -0.840 175.730 176.600 -0.050 0.000 1.025 178 K CA -0.431 55.848 56.287 -0.014 0.000 0.896 178 K CB 1.618 34.151 32.500 0.055 0.000 1.124 178 K HN 0.508 nan 8.250 nan 0.000 0.451 179 S N 2.391 117.920 115.700 -0.285 0.000 2.509 179 S HA 0.537 5.009 4.470 0.003 0.000 0.297 179 S C -0.550 173.742 174.600 -0.512 0.000 1.118 179 S CA -0.819 57.066 58.200 -0.525 0.000 1.074 179 S CB 1.053 63.629 63.200 -1.039 0.000 1.038 179 S HN 0.410 nan 8.310 nan 0.000 0.498 180 R N 1.067 121.422 120.500 -0.242 0.000 2.621 180 R HA 0.514 4.855 4.340 0.003 0.000 0.284 180 R C -1.729 174.764 176.300 0.322 0.000 0.998 180 R CA -0.402 55.735 56.100 0.062 0.000 0.895 180 R CB 1.279 31.623 30.300 0.074 0.000 1.195 180 R HN 0.625 nan 8.270 nan 0.000 0.450 181 F N 1.379 121.526 119.950 0.328 0.000 2.427 181 F HA 0.619 5.148 4.527 0.003 0.000 0.348 181 F C -0.030 175.907 175.800 0.228 0.000 1.125 181 F CA -0.020 58.185 58.000 0.341 0.000 0.989 181 F CB 1.704 40.964 39.000 0.433 0.000 1.165 181 F HN 0.451 nan 8.300 nan 0.000 0.442 182 T N 2.970 117.446 114.554 -0.130 0.000 2.626 182 T HA 0.584 4.936 4.350 0.003 0.000 0.279 182 T C -1.654 172.929 174.700 -0.196 0.000 0.983 182 T CA -0.297 61.712 62.100 -0.152 0.000 1.059 182 T CB 1.393 70.197 68.868 -0.107 0.000 1.396 182 T HN 0.730 nan 8.240 nan 0.000 0.519 183 D N -0.922 119.388 120.400 -0.149 0.000 2.838 183 D HA 0.268 4.910 4.640 0.003 0.000 0.334 183 D C -0.146 176.114 176.300 -0.067 0.000 1.315 183 D CA -0.300 53.648 54.000 -0.086 0.000 0.917 183 D CB -0.244 40.580 40.800 0.041 0.000 1.435 183 D HN 0.523 nan 8.370 nan 0.000 0.517 184 D N -1.344 119.033 120.400 -0.038 0.000 2.363 184 D HA -0.023 4.619 4.640 0.003 0.000 0.220 184 D C 0.298 176.582 176.300 -0.027 0.000 0.994 184 D CA 0.450 54.431 54.000 -0.033 0.000 0.890 184 D CB -0.238 40.547 40.800 -0.025 0.000 0.906 184 D HN 0.241 nan 8.370 nan 0.000 0.530 185 D N 0.714 121.099 120.400 -0.025 0.000 2.340 185 D HA 0.010 4.652 4.640 0.003 0.000 0.220 185 D C 0.403 176.673 176.300 -0.050 0.000 1.039 185 D CA 0.125 54.109 54.000 -0.026 0.000 0.866 185 D CB 0.050 40.845 40.800 -0.008 0.000 0.913 185 D HN 0.271 nan 8.370 nan 0.000 0.523 186 K N -0.650 119.707 120.400 -0.071 0.000 3.209 186 K HA -0.127 4.195 4.320 0.003 0.000 0.289 186 K C -0.286 176.241 176.600 -0.121 0.000 1.191 186 K CA 0.473 56.711 56.287 -0.083 0.000 0.851 186 K CB -2.479 29.991 32.500 -0.050 0.000 1.242 186 K HN 0.113 nan 8.250 nan 0.000 0.480 187 T N 1.632 116.064 114.554 -0.203 0.000 2.916 187 T HA 0.013 4.364 4.350 0.003 0.000 0.303 187 T C 0.256 174.739 174.700 -0.361 0.000 1.025 187 T CA -0.181 61.742 62.100 -0.295 0.000 1.142 187 T CB 0.793 69.414 68.868 -0.413 0.000 0.947 187 T HN 0.102 nan 8.240 nan 0.000 0.544 188 D N 1.519 121.817 120.400 -0.169 0.000 2.508 188 D HA 0.045 4.687 4.640 0.003 0.000 0.224 188 D C 1.180 177.503 176.300 0.037 0.000 1.171 188 D CA -0.206 53.770 54.000 -0.041 0.000 1.006 188 D CB 0.017 40.836 40.800 0.033 0.000 1.073 188 D HN 0.496 nan 8.370 nan 0.000 0.513 189 H N 2.036 121.215 119.070 0.181 0.000 2.353 189 H HA 0.080 4.638 4.556 0.003 0.000 0.300 189 H C 0.384 175.871 175.328 0.265 0.000 1.090 189 H CA 0.777 56.962 56.048 0.228 0.000 1.327 189 H CB 0.263 30.212 29.762 0.312 0.000 1.383 189 H HN 0.305 nan 8.280 nan 0.000 0.508 190 L N -0.576 120.941 121.223 0.490 0.000 2.591 190 L HA 0.312 4.653 4.340 0.003 0.000 0.257 190 L C -1.168 176.071 176.870 0.616 0.000 0.935 190 L CA -0.282 54.844 54.840 0.476 0.000 0.873 190 L CB 2.273 44.574 42.059 0.402 0.000 1.397 190 L HN -0.170 nan 8.230 nan 0.000 0.414 191 S N 2.759 118.770 115.700 0.518 0.000 2.500 191 S HA 0.868 5.340 4.470 0.003 0.000 0.301 191 S C -1.685 173.264 174.600 0.582 0.000 1.092 191 S CA -0.403 58.056 58.200 0.432 0.000 1.030 191 S CB 1.181 64.511 63.200 0.217 0.000 1.031 191 S HN 0.648 nan 8.310 nan 0.000 0.483 192 W N 1.411 122.874 121.300 0.270 0.000 3.137 192 W HA 0.773 5.434 4.660 0.003 0.000 0.324 192 W C -1.441 175.301 176.519 0.372 0.000 1.253 192 W CA -0.763 56.770 57.345 0.315 0.000 1.183 192 W CB 0.721 30.406 29.460 0.375 0.000 1.424 192 W HN 0.565 nan 8.180 nan 0.000 0.566 193 E N 2.514 123.017 120.200 0.504 0.000 2.248 193 E HA 0.556 4.908 4.350 0.003 0.000 0.267 193 E C -0.970 175.959 176.600 0.548 0.000 0.877 193 E CA -0.781 55.816 56.400 0.328 0.000 0.759 193 E CB 1.700 31.490 29.700 0.151 0.000 1.182 193 E HN 0.584 nan 8.360 nan 0.000 0.418 194 W N 2.290 123.690 121.300 0.167 0.000 3.018 194 W HA 0.540 5.201 4.660 0.003 0.000 0.352 194 W C -1.421 175.140 176.519 0.071 0.000 1.230 194 W CA -0.866 56.551 57.345 0.121 0.000 1.162 194 W CB 0.340 29.858 29.460 0.096 0.000 1.483 194 W HN 0.321 nan 8.180 nan 0.000 0.584 195 N N 0.989 119.806 118.700 0.195 0.000 2.265 195 N HA 0.685 5.427 4.740 0.003 0.000 0.300 195 N C -1.884 173.718 175.510 0.154 0.000 1.148 195 N CA -0.618 52.463 53.050 0.051 0.000 0.772 195 N CB 2.859 41.380 38.487 0.056 0.000 1.434 195 N HN 0.386 nan 8.380 nan 0.000 0.481 196 L N 0.596 121.888 121.223 0.115 0.000 2.436 196 L HA 0.538 4.880 4.340 0.003 0.000 0.268 196 L C -0.987 176.005 176.870 0.203 0.000 0.974 196 L CA -0.124 54.832 54.840 0.194 0.000 0.826 196 L CB 2.011 44.115 42.059 0.074 0.000 1.291 196 L HN 0.509 nan 8.230 nan 0.000 0.406 197 T N 5.744 120.408 114.554 0.183 0.000 2.841 197 T HA 0.597 4.948 4.350 0.003 0.000 0.285 197 T C -0.566 174.200 174.700 0.108 0.000 0.991 197 T CA -0.344 61.853 62.100 0.163 0.000 0.966 197 T CB 1.215 70.153 68.868 0.117 0.000 0.962 197 T HN 0.287 nan 8.240 nan 0.000 0.438 198 I N 3.825 124.468 120.570 0.122 0.000 2.315 198 I HA 0.440 4.612 4.170 0.003 0.000 0.291 198 I C 0.447 176.565 176.117 0.002 0.000 1.006 198 I CA -0.577 60.741 61.300 0.031 0.000 1.265 198 I CB 0.826 38.869 38.000 0.071 0.000 1.387 198 I HN 0.499 nan 8.210 nan 0.000 0.475 199 K N 4.452 124.806 120.400 -0.078 0.000 2.350 199 K HA 0.389 4.711 4.320 0.003 0.000 0.241 199 K C 0.686 177.210 176.600 -0.127 0.000 0.994 199 K CA -0.915 55.325 56.287 -0.078 0.000 0.839 199 K CB 2.523 34.984 32.500 -0.066 0.000 1.244 199 K HN 0.308 nan 8.250 nan 0.000 0.443 200 K N 0.436 120.784 120.400 -0.086 0.000 2.148 200 K HA -0.078 4.244 4.320 0.003 0.000 0.204 200 K C -0.291 176.226 176.600 -0.137 0.000 1.050 200 K CA 1.537 57.771 56.287 -0.089 0.000 0.942 200 K CB 0.290 32.764 32.500 -0.044 0.000 0.724 200 K HN 0.445 nan 8.250 nan 0.000 0.446 201 D N -2.334 117.980 120.400 -0.145 0.000 2.570 201 D HA 0.119 4.761 4.640 0.003 0.000 0.244 201 D C -0.701 175.500 176.300 -0.164 0.000 1.178 201 D CA -0.586 53.325 54.000 -0.149 0.000 0.881 201 D CB 0.551 41.343 40.800 -0.013 0.000 1.453 201 D HN -0.038 nan 8.370 nan 0.000 0.447 202 W N 0.000 121.316 121.300 0.026 0.000 2.388 202 W HA 0.000 4.661 4.660 0.002 0.000 0.303 202 W CA 0.000 57.361 57.345 0.028 0.000 1.226 202 W CB 0.000 29.473 29.460 0.021 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535