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 3gb5_1_A DATA FIRST_RESID 68 DATA SEQUENCE EHIPFSHTRY PEQEMRMRSQ EFYELLNKRR SVRFISSEHV PMEVIENVIK DATA SEQUENCE AAGTAPSGAH TEPWTFVVVK DPDMKHKIRE IIEEEEEIXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX KEYLDTAPVL ILIFKQVXXX XXXXXXXXXX YNEISVSIAC DATA SEQUENCE GLLLAALQNA GLVTVTTTPL NCGPRLRVLL GRPSHEKLLV LLPVGYPSRD DATA SEQUENCE ATVPDLKRKA LDQIMVTVHH 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 68 E HA 0.000 nan 4.350 nan 0.000 0.291 68 E C 0.000 176.387 176.600 -0.355 0.000 1.382 68 E CA 0.000 56.297 56.400 -0.171 0.000 0.976 68 E CB 0.000 29.630 29.700 -0.117 0.000 0.812 69 H N 0.922 119.994 119.070 0.004 0.000 2.469 69 H HA 0.629 5.184 4.556 -0.002 0.000 0.342 69 H C 0.025 175.363 175.328 0.018 0.000 1.115 69 H CA -0.300 55.754 56.048 0.009 0.000 1.204 69 H CB 1.729 31.495 29.762 0.008 0.000 1.492 69 H HN 0.185 nan 8.280 nan 0.000 0.499 70 I N -0.240 120.405 120.570 0.126 0.000 2.785 70 I HA 0.515 4.684 4.170 -0.002 0.000 0.302 70 I C -2.475 173.711 176.117 0.115 0.000 1.069 70 I CA -2.499 58.856 61.300 0.091 0.000 1.045 70 I CB 1.279 39.313 38.000 0.058 0.000 1.236 70 I HN 0.222 nan 8.210 nan 0.000 0.429 71 P HA 0.115 nan 4.420 nan 0.000 0.265 71 P C -1.038 176.351 177.300 0.148 0.000 1.193 71 P CA 0.170 63.331 63.100 0.103 0.000 0.765 71 P CB 0.142 31.875 31.700 0.054 0.000 0.823 72 F N 2.716 122.679 119.950 0.021 0.000 2.420 72 F HA 0.329 4.855 4.527 -0.002 0.000 0.352 72 F C 0.337 176.158 175.800 0.034 0.000 1.108 72 F CA -0.740 57.275 58.000 0.025 0.000 1.162 72 F CB 0.616 39.626 39.000 0.017 0.000 1.118 72 F HN 0.291 nan 8.300 nan 0.000 0.510 73 S N 6.600 121.922 115.700 -0.631 0.000 2.438 73 S HA 0.341 4.810 4.470 -0.002 0.000 0.293 73 S C -0.934 173.133 174.600 -0.889 0.000 1.141 73 S CA -0.514 57.350 58.200 -0.559 0.000 1.080 73 S CB 0.537 63.567 63.200 -0.284 0.000 0.978 73 S HN 0.889 nan 8.310 nan 0.000 0.479 74 H N 2.294 120.945 119.070 -0.699 0.000 2.759 74 H HA 0.323 4.878 4.556 -0.001 0.000 0.354 74 H C -1.035 174.112 175.328 -0.301 0.000 1.074 74 H CA -0.438 55.291 56.048 -0.533 0.000 1.226 74 H CB 1.884 31.429 29.762 -0.362 0.000 1.648 74 H HN 0.683 nan 8.280 nan 0.000 0.529 75 T N 5.473 119.526 114.554 -0.834 0.000 2.761 75 T HA 0.168 4.517 4.350 -0.002 0.000 0.296 75 T C 0.453 174.568 174.700 -0.975 0.000 0.934 75 T CA -0.289 61.360 62.100 -0.751 0.000 1.091 75 T CB 0.319 68.813 68.868 -0.623 0.000 0.896 75 T HN 0.381 nan 8.240 nan 0.000 0.515 76 R N 2.887 123.057 120.500 -0.550 0.000 2.393 76 R HA 0.417 4.756 4.340 -0.002 0.000 0.310 76 R C -1.176 174.877 176.300 -0.412 0.000 0.968 76 R CA -0.623 55.261 56.100 -0.361 0.000 0.867 76 R CB 0.662 30.930 30.300 -0.053 0.000 1.124 76 R HN 0.604 nan 8.270 nan 0.000 0.450 77 Y N 4.258 124.549 120.300 -0.014 0.000 2.352 77 Y HA 0.373 4.922 4.550 -0.001 0.000 0.326 77 Y C -1.569 174.336 175.900 0.007 0.000 1.166 77 Y CA -2.529 55.564 58.100 -0.011 0.000 1.182 77 Y CB 0.687 39.139 38.460 -0.014 0.000 1.216 77 Y HN 0.552 nan 8.280 nan 0.000 0.474 78 P HA -0.029 nan 4.420 nan 0.000 0.269 78 P C 0.242 177.605 177.300 0.105 0.000 1.211 78 P CA 0.163 63.324 63.100 0.103 0.000 0.781 78 P CB 0.775 32.520 31.700 0.075 0.000 0.877 79 E N 0.611 120.855 120.200 0.074 0.000 2.085 79 E HA -0.271 4.078 4.350 -0.002 0.000 0.194 79 E C 1.759 178.390 176.600 0.051 0.000 0.994 79 E CA 0.999 57.438 56.400 0.065 0.000 0.801 79 E CB -0.131 29.597 29.700 0.047 0.000 0.743 79 E HN 0.550 nan 8.360 nan 0.000 0.453 80 Q N 1.089 120.913 119.800 0.040 0.000 2.096 80 Q HA -0.259 4.080 4.340 -0.002 0.000 0.204 80 Q C 2.013 178.022 176.000 0.015 0.000 0.982 80 Q CA 1.596 57.415 55.803 0.026 0.000 0.850 80 Q CB -0.035 28.715 28.738 0.020 0.000 0.901 80 Q HN 0.320 nan 8.270 nan 0.000 0.422 81 E N -0.388 119.822 120.200 0.018 0.000 2.106 81 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 81 E C 2.128 178.684 176.600 -0.074 0.000 0.984 81 E CA 0.947 57.327 56.400 -0.033 0.000 0.806 81 E CB -0.028 29.659 29.700 -0.022 0.000 0.750 81 E HN 0.404 nan 8.360 nan 0.000 0.458 82 M N -0.001 119.611 119.600 0.020 0.000 2.086 82 M HA -0.153 4.326 4.480 -0.002 0.000 0.261 82 M C 2.418 178.727 176.300 0.014 0.000 1.067 82 M CA 1.554 56.877 55.300 0.039 0.000 1.116 82 M CB -0.216 32.456 32.600 0.120 0.000 1.348 82 M HN 0.020 nan 8.290 nan 0.000 0.407 83 R N 0.102 120.616 120.500 0.023 0.000 2.083 83 R HA -0.127 4.212 4.340 -0.002 0.000 0.237 83 R C 2.184 178.494 176.300 0.017 0.000 1.137 83 R CA 1.688 57.802 56.100 0.023 0.000 0.951 83 R CB -0.460 29.853 30.300 0.023 0.000 0.851 83 R HN 0.430 nan 8.270 nan 0.000 0.434 84 M N -0.143 119.454 119.600 -0.003 0.000 2.132 84 M HA -0.136 4.343 4.480 -0.002 0.000 0.263 84 M C 2.321 178.612 176.300 -0.016 0.000 1.065 84 M CA 1.652 56.947 55.300 -0.008 0.000 1.122 84 M CB -0.296 32.291 32.600 -0.021 0.000 1.365 84 M HN 0.098 nan 8.290 nan 0.000 0.411 85 R N 0.327 120.785 120.500 -0.070 0.000 2.073 85 R HA -0.127 4.212 4.340 -0.002 0.000 0.234 85 R C 2.534 178.852 176.300 0.030 0.000 1.134 85 R CA 1.999 58.047 56.100 -0.086 0.000 0.952 85 R CB -0.646 29.500 30.300 -0.256 0.000 0.850 85 R HN 0.478 nan 8.270 nan 0.000 0.433 86 S N 0.431 116.160 115.700 0.049 0.000 2.402 86 S HA -0.190 4.279 4.470 -0.002 0.000 0.229 86 S C 2.047 176.758 174.600 0.185 0.000 1.021 86 S CA 1.056 59.335 58.200 0.133 0.000 0.974 86 S CB -0.096 63.163 63.200 0.099 0.000 0.800 86 S HN 0.187 nan 8.310 nan 0.000 0.484 87 Q N 1.708 121.587 119.800 0.132 0.000 2.046 87 Q HA -0.055 4.285 4.340 -0.002 0.000 0.200 87 Q C 1.987 178.098 176.000 0.185 0.000 0.975 87 Q CA 2.032 57.935 55.803 0.166 0.000 0.836 87 Q CB -0.535 28.267 28.738 0.106 0.000 0.896 87 Q HN 0.766 nan 8.270 nan 0.000 0.428 88 E N -0.859 119.416 120.200 0.125 0.000 2.110 88 E HA -0.158 4.192 4.350 -0.002 0.000 0.193 88 E C 1.724 178.402 176.600 0.129 0.000 0.988 88 E CA 1.004 57.460 56.400 0.093 0.000 0.804 88 E CB -0.252 29.485 29.700 0.062 0.000 0.745 88 E HN 0.426 nan 8.360 nan 0.000 0.458 89 F N 0.324 120.288 119.950 0.022 0.000 2.146 89 F HA -0.258 4.268 4.527 -0.002 0.000 0.298 89 F C 2.340 178.164 175.800 0.039 0.000 1.096 89 F CA 1.167 59.179 58.000 0.020 0.000 1.275 89 F CB -0.084 38.934 39.000 0.030 0.000 1.008 89 F HN 0.048 nan 8.300 nan 0.000 0.480 90 Y N 1.586 121.880 120.300 -0.011 0.000 2.128 90 Y HA -0.261 4.288 4.550 -0.001 0.000 0.284 90 Y C 2.167 177.994 175.900 -0.121 0.000 1.154 90 Y CA 2.223 60.262 58.100 -0.100 0.000 1.149 90 Y CB -0.966 37.486 38.460 -0.013 0.000 0.976 90 Y HN 0.204 nan 8.280 nan 0.000 0.505 91 E N 0.464 120.421 120.200 -0.405 0.000 2.085 91 E HA -0.234 4.115 4.350 -0.002 0.000 0.194 91 E C 2.325 178.706 176.600 -0.365 0.000 0.994 91 E CA 1.397 57.513 56.400 -0.474 0.000 0.801 91 E CB -0.407 29.186 29.700 -0.177 0.000 0.743 91 E HN 0.615 nan 8.360 nan 0.000 0.453 92 L N 0.812 121.879 121.223 -0.259 0.000 1.989 92 L HA -0.215 4.124 4.340 -0.002 0.000 0.211 92 L C 2.218 178.912 176.870 -0.293 0.000 1.071 92 L CA 1.311 56.019 54.840 -0.220 0.000 0.749 92 L CB -0.096 41.876 42.059 -0.145 0.000 0.890 92 L HN 0.175 nan 8.230 nan 0.000 0.431 93 L N -0.065 120.901 121.223 -0.429 0.000 2.141 93 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 93 L C 2.245 178.936 176.870 -0.298 0.000 1.094 93 L CA 1.275 55.882 54.840 -0.387 0.000 0.763 93 L CB -0.681 41.088 42.059 -0.484 0.000 0.908 93 L HN 0.414 nan 8.230 nan 0.000 0.437 94 N N 0.628 119.081 118.700 -0.411 0.000 2.289 94 N HA -0.186 4.553 4.740 -0.002 0.000 0.184 94 N C 1.600 176.979 175.510 -0.218 0.000 1.016 94 N CA 1.205 54.044 53.050 -0.353 0.000 0.872 94 N CB 0.056 38.161 38.487 -0.636 0.000 0.973 94 N HN 0.210 nan 8.380 nan 0.000 0.433 95 K N -0.052 120.224 120.400 -0.207 0.000 2.439 95 K HA -0.031 4.288 4.320 -0.002 0.000 0.197 95 K C 0.531 177.070 176.600 -0.101 0.000 1.041 95 K CA 0.004 56.211 56.287 -0.133 0.000 0.970 95 K CB 0.092 32.521 32.500 -0.119 0.000 0.773 95 K HN 0.162 nan 8.250 nan 0.000 0.479 96 R N 2.031 122.462 120.500 -0.114 0.000 2.449 96 R HA 0.021 4.360 4.340 -0.002 0.000 0.296 96 R C -0.617 175.643 176.300 -0.066 0.000 1.047 96 R CA 0.334 56.382 56.100 -0.087 0.000 1.018 96 R CB 0.428 30.669 30.300 -0.098 0.000 0.962 96 R HN -0.083 nan 8.270 nan 0.000 0.428 97 R N 2.022 122.491 120.500 -0.050 0.000 2.744 97 R HA 0.242 4.581 4.340 -0.002 0.000 0.279 97 R C -0.781 175.492 176.300 -0.046 0.000 0.977 97 R CA -0.901 55.176 56.100 -0.039 0.000 0.906 97 R CB 2.182 32.469 30.300 -0.021 0.000 1.197 97 R HN 0.599 nan 8.270 nan 0.000 0.463 98 S N 0.835 116.504 115.700 -0.051 0.000 2.516 98 S HA 0.213 4.682 4.470 -0.002 0.000 0.282 98 S C 0.028 174.581 174.600 -0.078 0.000 1.286 98 S CA -0.357 57.795 58.200 -0.080 0.000 1.066 98 S CB 0.448 63.596 63.200 -0.087 0.000 0.884 98 S HN 0.223 nan 8.310 nan 0.000 0.491 99 V N 5.286 125.133 119.914 -0.112 0.000 2.444 99 V HA 0.372 4.491 4.120 -0.002 0.000 0.294 99 V C 0.551 176.517 176.094 -0.214 0.000 1.022 99 V CA -0.675 61.584 62.300 -0.069 0.000 0.850 99 V CB 1.625 33.444 31.823 -0.006 0.000 0.992 99 V HN 0.837 nan 8.190 nan 0.000 0.426 100 R N 3.207 123.531 120.500 -0.294 0.000 2.468 100 R HA 0.351 4.690 4.340 -0.002 0.000 0.280 100 R C -0.951 174.942 176.300 -0.679 0.000 0.963 100 R CA 0.187 55.917 56.100 -0.617 0.000 1.083 100 R CB 0.304 30.235 30.300 -0.615 0.000 1.200 100 R HN 0.564 nan 8.270 nan 0.000 0.541 101 F N 1.041 121.011 119.950 0.033 0.000 2.532 101 F HA 0.450 4.977 4.527 -0.001 0.000 0.365 101 F C -0.252 175.584 175.800 0.059 0.000 1.112 101 F CA -0.805 57.241 58.000 0.076 0.000 1.082 101 F CB 0.974 40.007 39.000 0.056 0.000 1.319 101 F HN -0.206 nan 8.300 nan 0.000 0.457 102 I N 1.616 122.300 120.570 0.191 0.000 2.406 102 I HA 0.283 4.452 4.170 -0.002 0.000 0.290 102 I C 0.397 176.602 176.117 0.146 0.000 0.999 102 I CA -0.781 60.599 61.300 0.134 0.000 1.124 102 I CB 1.928 39.972 38.000 0.073 0.000 1.289 102 I HN 0.454 nan 8.210 nan 0.000 0.441 103 S N 3.124 118.913 115.700 0.149 0.000 2.568 103 S HA -0.003 4.466 4.470 -0.002 0.000 0.282 103 S C 1.450 176.129 174.600 0.131 0.000 1.338 103 S CA 0.046 58.333 58.200 0.146 0.000 1.045 103 S CB 0.790 64.096 63.200 0.177 0.000 0.873 103 S HN 0.787 nan 8.310 nan 0.000 0.516 104 S N 2.334 118.103 115.700 0.115 0.000 2.507 104 S HA -0.055 4.414 4.470 -0.002 0.000 0.235 104 S C 0.607 175.284 174.600 0.128 0.000 0.988 104 S CA 0.451 58.714 58.200 0.104 0.000 0.944 104 S CB -0.490 62.761 63.200 0.085 0.000 0.762 104 S HN 0.859 nan 8.310 nan 0.000 0.526 105 E N 1.732 122.035 120.200 0.171 0.000 2.465 105 E HA -0.063 4.286 4.350 -0.002 0.000 0.260 105 E C 0.069 176.815 176.600 0.244 0.000 0.980 105 E CA -0.247 56.287 56.400 0.223 0.000 0.927 105 E CB 0.193 30.059 29.700 0.277 0.000 0.934 105 E HN 0.626 nan 8.360 nan 0.000 0.459 106 H N 2.778 121.924 119.070 0.128 0.000 2.972 106 H HA 0.144 4.699 4.556 -0.002 0.000 0.343 106 H C -0.507 174.886 175.328 0.109 0.000 1.054 106 H CA 0.253 56.354 56.048 0.088 0.000 1.412 106 H CB 0.539 30.342 29.762 0.070 0.000 1.385 106 H HN 0.251 nan 8.280 nan 0.000 0.600 107 V N 2.503 122.061 119.914 -0.594 0.000 2.715 107 V HA 0.553 4.672 4.120 -0.002 0.000 0.310 107 V C -2.715 173.009 176.094 -0.616 0.000 1.054 107 V CA -2.792 59.220 62.300 -0.480 0.000 0.928 107 V CB 1.652 33.186 31.823 -0.482 0.000 1.007 107 V HN 0.740 nan 8.190 nan 0.000 0.437 108 P HA 0.202 nan 4.420 nan 0.000 0.271 108 P C 0.881 178.121 177.300 -0.100 0.000 1.220 108 P CA -0.111 62.945 63.100 -0.074 0.000 0.768 108 P CB 0.708 32.419 31.700 0.019 0.000 0.848 109 M N 2.808 122.394 119.600 -0.024 0.000 2.089 109 M HA -0.298 4.181 4.480 -0.002 0.000 0.257 109 M C 1.056 177.346 176.300 -0.016 0.000 1.071 109 M CA 2.177 57.473 55.300 -0.007 0.000 1.096 109 M CB -0.245 32.388 32.600 0.056 0.000 1.330 109 M HN 0.282 nan 8.290 nan 0.000 0.403 110 E N -0.371 119.829 120.200 -0.001 0.000 2.110 110 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 110 E C 1.857 178.440 176.600 -0.028 0.000 0.988 110 E CA 1.499 57.895 56.400 -0.007 0.000 0.804 110 E CB -0.511 29.192 29.700 0.005 0.000 0.745 110 E HN 0.413 nan 8.360 nan 0.000 0.458 111 V N 1.021 120.911 119.914 -0.039 0.000 2.307 111 V HA -0.233 3.886 4.120 -0.002 0.000 0.245 111 V C 2.085 178.132 176.094 -0.078 0.000 1.045 111 V CA 1.231 63.497 62.300 -0.057 0.000 1.024 111 V CB -0.417 31.366 31.823 -0.066 0.000 0.651 111 V HN 0.263 nan 8.190 nan 0.000 0.449 112 I N 0.327 120.844 120.570 -0.088 0.000 2.163 112 I HA -0.249 3.920 4.170 -0.002 0.000 0.243 112 I C 2.539 178.604 176.117 -0.087 0.000 1.085 112 I CA 1.708 62.954 61.300 -0.090 0.000 1.347 112 I CB -1.354 36.599 38.000 -0.080 0.000 1.044 112 I HN 0.482 nan 8.210 nan 0.000 0.408 113 E N 0.753 120.914 120.200 -0.065 0.000 2.058 113 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 113 E C 1.907 178.454 176.600 -0.088 0.000 0.997 113 E CA 1.446 57.808 56.400 -0.064 0.000 0.801 113 E CB -0.198 29.481 29.700 -0.034 0.000 0.746 113 E HN 0.491 nan 8.360 nan 0.000 0.450 114 N N 0.433 119.089 118.700 -0.074 0.000 2.244 114 N HA -0.130 4.609 4.740 -0.002 0.000 0.183 114 N C 2.073 177.520 175.510 -0.105 0.000 1.016 114 N CA 1.404 54.409 53.050 -0.075 0.000 0.866 114 N CB -0.345 38.112 38.487 -0.050 0.000 0.980 114 N HN 0.214 nan 8.380 nan 0.000 0.430 115 V N -1.086 118.756 119.914 -0.120 0.000 2.453 115 V HA -0.042 4.077 4.120 -0.002 0.000 0.247 115 V C 2.005 177.951 176.094 -0.247 0.000 1.048 115 V CA 1.148 63.359 62.300 -0.148 0.000 1.049 115 V CB -0.673 31.076 31.823 -0.124 0.000 0.672 115 V HN 0.104 nan 8.190 nan 0.000 0.457 116 I N 0.071 120.462 120.570 -0.299 0.000 2.252 116 I HA -0.150 4.019 4.170 -0.002 0.000 0.245 116 I C 2.834 178.662 176.117 -0.481 0.000 1.102 116 I CA 1.711 62.685 61.300 -0.542 0.000 1.385 116 I CB -0.403 37.316 38.000 -0.468 0.000 1.064 116 I HN 0.241 nan 8.210 nan 0.000 0.414 117 K N 0.967 121.211 120.400 -0.259 0.000 2.063 117 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 117 K C 2.276 178.772 176.600 -0.173 0.000 1.048 117 K CA 1.643 57.830 56.287 -0.167 0.000 0.928 117 K CB -0.332 32.114 32.500 -0.090 0.000 0.713 117 K HN 0.325 nan 8.250 nan 0.000 0.442 118 A N 1.647 124.363 122.820 -0.173 0.000 1.883 118 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 118 A C 2.418 179.880 177.584 -0.204 0.000 1.186 118 A CA 2.082 54.033 52.037 -0.143 0.000 0.624 118 A CB -0.836 18.099 19.000 -0.108 0.000 0.822 118 A HN 0.364 nan 8.150 nan 0.000 0.444 119 A N -0.610 122.014 122.820 -0.328 0.000 1.908 119 A HA 0.062 4.381 4.320 -0.002 0.000 0.218 119 A C 2.349 179.617 177.584 -0.527 0.000 1.181 119 A CA 1.959 53.745 52.037 -0.418 0.000 0.627 119 A CB -1.393 17.249 19.000 -0.598 0.000 0.818 119 A HN 0.898 nan 8.150 nan 0.000 0.445 120 G N -0.790 107.719 108.800 -0.485 0.000 2.625 120 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.214 120 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.214 120 G C 1.425 176.290 174.900 -0.058 0.000 1.132 120 G CA 1.578 46.493 45.100 -0.308 0.000 0.782 120 G HN 0.727 nan 8.290 nan 0.000 0.538 121 T N -1.589 112.908 114.554 -0.095 0.000 3.113 121 T HA 0.471 4.820 4.350 -0.002 0.000 0.263 121 T C 1.309 176.041 174.700 0.053 0.000 1.143 121 T CA 0.507 62.615 62.100 0.012 0.000 1.090 121 T CB -0.024 68.844 68.868 0.000 0.000 0.922 121 T HN 0.347 nan 8.240 nan 0.000 0.521 122 A N 3.273 126.072 122.820 -0.035 0.000 2.386 122 A HA 0.533 4.852 4.320 -0.002 0.000 0.246 122 A C -1.558 176.185 177.584 0.266 0.000 1.089 122 A CA -1.439 50.611 52.037 0.022 0.000 0.790 122 A CB -0.217 18.689 19.000 -0.157 0.000 1.042 122 A HN 0.422 nan 8.150 nan 0.000 0.497 123 P HA 0.214 nan 4.420 nan 0.000 0.270 123 P C -0.508 177.010 177.300 0.363 0.000 1.223 123 P CA 0.194 63.447 63.100 0.255 0.000 0.785 123 P CB 0.813 32.602 31.700 0.148 0.000 0.923 124 S N -0.607 115.243 115.700 0.249 0.000 2.533 124 S HA 0.565 5.034 4.470 -0.002 0.000 0.271 124 S C 0.034 174.691 174.600 0.095 0.000 1.143 124 S CA -0.708 57.584 58.200 0.153 0.000 0.891 124 S CB 0.957 64.115 63.200 -0.071 0.000 1.105 124 S HN 0.629 nan 8.310 nan 0.000 0.468 125 G N 1.032 109.890 108.800 0.097 0.000 2.178 125 G HA2 0.481 4.440 3.960 -0.002 0.000 0.244 125 G HA3 0.481 4.440 3.960 -0.002 0.000 0.244 125 G C 1.085 176.002 174.900 0.028 0.000 1.213 125 G CA 0.103 45.270 45.100 0.111 0.000 0.912 125 G HN 2.340 nan 8.290 nan 0.000 0.474 126 A N 3.631 126.470 122.820 0.032 0.000 2.798 126 A HA -0.202 4.117 4.320 -0.002 0.000 0.282 126 A C 1.508 178.955 177.584 -0.228 0.000 1.464 126 A CA 1.987 53.989 52.037 -0.059 0.000 0.844 126 A CB -2.364 16.574 19.000 -0.102 0.000 1.006 126 A HN 2.918 nan 8.150 nan 0.000 0.577 127 H N -3.440 115.623 119.070 -0.012 0.000 2.731 127 H HA -0.295 4.260 4.556 -0.002 0.000 0.305 127 H C 0.696 175.969 175.328 -0.091 0.000 1.132 127 H CA 2.040 58.072 56.048 -0.028 0.000 1.148 127 H CB -2.484 27.277 29.762 -0.002 0.000 1.379 127 H HN 1.545 nan 8.280 nan 0.000 0.398 128 T N -2.446 111.977 114.554 -0.217 0.000 3.072 128 T HA -0.013 4.336 4.350 -0.002 0.000 0.266 128 T C 0.717 175.190 174.700 -0.378 0.000 1.127 128 T CA 0.623 62.560 62.100 -0.273 0.000 1.107 128 T CB -0.116 68.608 68.868 -0.241 0.000 0.910 128 T HN 0.618 nan 8.240 nan 0.000 0.513 129 E N 1.859 121.724 120.200 -0.557 0.000 2.149 129 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 129 E C -2.185 173.548 176.600 -1.445 0.000 1.384 129 E CA 0.241 55.905 56.400 -1.227 0.000 0.698 129 E CB -0.912 28.518 29.700 -0.450 0.000 1.086 129 E HN 0.552 nan 8.360 nan 0.000 0.338 130 P HA 0.040 nan 4.420 nan 0.000 0.220 130 P C -1.014 176.113 177.300 -0.288 0.000 1.793 130 P CA 0.016 62.809 63.100 -0.510 0.000 0.917 130 P CB -0.797 30.732 31.700 -0.286 0.000 1.755 131 W N -0.896 120.399 121.300 -0.009 0.000 2.785 131 W HA 0.679 5.338 4.660 -0.001 0.000 0.333 131 W C -0.984 175.438 176.519 -0.161 0.000 1.062 131 W CA -1.362 55.892 57.345 -0.153 0.000 1.233 131 W CB 0.053 29.361 29.460 -0.253 0.000 1.413 131 W HN -0.317 nan 8.180 nan 0.000 0.489 132 T N 3.260 117.815 114.554 0.002 0.000 2.812 132 T HA 0.520 4.869 4.350 -0.002 0.000 0.282 132 T C -1.380 173.246 174.700 -0.123 0.000 0.990 132 T CA -0.447 61.669 62.100 0.027 0.000 0.960 132 T CB 0.499 69.388 68.868 0.036 0.000 0.948 132 T HN 0.213 nan 8.240 nan 0.000 0.438 133 F N 2.285 122.353 119.950 0.197 0.000 2.334 133 F HA 0.472 4.998 4.527 -0.001 0.000 0.367 133 F C 0.174 176.052 175.800 0.130 0.000 1.115 133 F CA -0.986 57.105 58.000 0.152 0.000 1.116 133 F CB 0.961 40.009 39.000 0.081 0.000 1.230 133 F HN 0.183 nan 8.300 nan 0.000 0.484 134 V N 5.034 125.117 119.914 0.281 0.000 2.370 134 V HA 0.344 4.463 4.120 -0.002 0.000 0.279 134 V C -0.140 176.061 176.094 0.179 0.000 1.029 134 V CA -0.741 61.679 62.300 0.200 0.000 0.870 134 V CB 1.430 33.375 31.823 0.203 0.000 0.984 134 V HN 0.433 nan 8.190 nan 0.000 0.451 135 V N 6.240 126.232 119.914 0.130 0.000 2.394 135 V HA 0.460 4.579 4.120 -0.002 0.000 0.282 135 V C -0.156 175.984 176.094 0.077 0.000 1.031 135 V CA -0.449 61.910 62.300 0.098 0.000 0.881 135 V CB 1.831 33.700 31.823 0.076 0.000 0.982 135 V HN 0.615 nan 8.190 nan 0.000 0.451 136 V N 5.618 125.575 119.914 0.072 0.000 2.407 136 V HA 0.438 4.557 4.120 -0.002 0.000 0.291 136 V C 0.387 176.513 176.094 0.053 0.000 1.018 136 V CA -0.579 61.759 62.300 0.063 0.000 0.842 136 V CB 1.391 33.256 31.823 0.071 0.000 0.996 136 V HN 0.879 nan 8.190 nan 0.000 0.426 137 K N 1.236 121.666 120.400 0.050 0.000 2.399 137 K HA 0.145 4.464 4.320 -0.002 0.000 0.196 137 K C 0.382 177.013 176.600 0.053 0.000 1.117 137 K CA -0.177 56.140 56.287 0.050 0.000 0.965 137 K CB 0.432 32.963 32.500 0.052 0.000 0.983 137 K HN 0.763 nan 8.250 nan 0.000 0.531 138 D N 2.301 122.731 120.400 0.050 0.000 2.472 138 D HA -0.021 4.618 4.640 -0.002 0.000 0.248 138 D C -1.854 174.476 176.300 0.052 0.000 1.174 138 D CA -1.351 52.677 54.000 0.047 0.000 0.883 138 D CB 1.196 42.021 40.800 0.042 0.000 1.149 138 D HN -0.137 nan 8.370 nan 0.000 0.488 139 P HA -0.147 nan 4.420 nan 0.000 0.216 139 P C 0.680 178.019 177.300 0.065 0.000 1.153 139 P CA 0.923 64.053 63.100 0.049 0.000 0.858 139 P CB 0.212 31.930 31.700 0.030 0.000 0.789 140 D N -1.592 118.842 120.400 0.057 0.000 2.117 140 D HA -0.121 4.518 4.640 -0.002 0.000 0.197 140 D C 1.918 178.272 176.300 0.090 0.000 0.987 140 D CA 1.207 55.251 54.000 0.074 0.000 0.829 140 D CB -0.503 40.328 40.800 0.051 0.000 0.961 140 D HN 0.020 nan 8.370 nan 0.000 0.460 141 M N 0.714 120.354 119.600 0.066 0.000 2.086 141 M HA -0.104 4.375 4.480 -0.002 0.000 0.261 141 M C 1.966 178.303 176.300 0.062 0.000 1.067 141 M CA 1.283 56.617 55.300 0.057 0.000 1.116 141 M CB -0.810 31.820 32.600 0.049 0.000 1.348 141 M HN -0.001 nan 8.290 nan 0.000 0.407 142 K N -1.245 119.199 120.400 0.073 0.000 2.103 142 K HA -0.206 4.113 4.320 -0.002 0.000 0.207 142 K C 2.109 178.758 176.600 0.082 0.000 1.048 142 K CA 1.146 57.476 56.287 0.072 0.000 0.930 142 K CB -0.491 32.054 32.500 0.076 0.000 0.716 142 K HN 0.490 nan 8.250 nan 0.000 0.444 143 H N 1.393 120.466 119.070 0.005 0.000 2.353 143 H HA -0.074 4.481 4.556 -0.002 0.000 0.300 143 H C 1.668 176.993 175.328 -0.005 0.000 1.090 143 H CA 1.594 57.640 56.048 -0.004 0.000 1.327 143 H CB 0.365 30.126 29.762 -0.002 0.000 1.383 143 H HN 0.089 nan 8.280 nan 0.000 0.508 144 K N 0.150 120.529 120.400 -0.034 0.000 2.147 144 K HA -0.084 4.235 4.320 -0.002 0.000 0.205 144 K C 2.304 178.856 176.600 -0.081 0.000 1.049 144 K CA 1.136 57.378 56.287 -0.074 0.000 0.936 144 K CB 0.120 32.616 32.500 -0.006 0.000 0.722 144 K HN 0.277 nan 8.250 nan 0.000 0.446 145 I N 0.624 121.167 120.570 -0.044 0.000 2.142 145 I HA -0.296 3.873 4.170 -0.002 0.000 0.240 145 I C 2.674 178.745 176.117 -0.076 0.000 1.078 145 I CA 1.158 62.439 61.300 -0.033 0.000 1.343 145 I CB -0.209 37.794 38.000 0.005 0.000 1.046 145 I HN 0.154 nan 8.210 nan 0.000 0.405 146 R N 1.083 121.515 120.500 -0.113 0.000 2.083 146 R HA -0.220 4.119 4.340 -0.002 0.000 0.237 146 R C 2.151 178.337 176.300 -0.191 0.000 1.137 146 R CA 1.878 57.884 56.100 -0.157 0.000 0.951 146 R CB -0.172 30.030 30.300 -0.163 0.000 0.851 146 R HN 0.420 nan 8.270 nan 0.000 0.434 147 E N 0.112 120.151 120.200 -0.270 0.000 2.085 147 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 147 E C 2.092 178.618 176.600 -0.122 0.000 0.994 147 E CA 1.582 57.849 56.400 -0.221 0.000 0.801 147 E CB -0.147 29.402 29.700 -0.251 0.000 0.743 147 E HN 0.421 nan 8.360 nan 0.000 0.453 148 I N 0.826 121.338 120.570 -0.097 0.000 2.226 148 I HA -0.268 3.902 4.170 -0.002 0.000 0.245 148 I C 2.341 178.425 176.117 -0.055 0.000 1.100 148 I CA 0.977 62.241 61.300 -0.059 0.000 1.374 148 I CB -0.129 37.848 38.000 -0.039 0.000 1.057 148 I HN 0.101 nan 8.210 nan 0.000 0.413 149 I N 0.452 120.984 120.570 -0.063 0.000 2.226 149 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 149 I C 2.430 178.512 176.117 -0.059 0.000 1.100 149 I CA 1.507 62.773 61.300 -0.056 0.000 1.374 149 I CB -0.304 37.661 38.000 -0.059 0.000 1.057 149 I HN 0.243 nan 8.210 nan 0.000 0.413 150 E N 0.538 120.693 120.200 -0.075 0.000 2.072 150 E HA -0.231 4.118 4.350 -0.002 0.000 0.191 150 E C 2.047 178.618 176.600 -0.050 0.000 0.985 150 E CA 1.052 57.412 56.400 -0.067 0.000 0.801 150 E CB -0.098 29.554 29.700 -0.080 0.000 0.750 150 E HN 0.491 nan 8.360 nan 0.000 0.452 151 E N 0.913 121.083 120.200 -0.050 0.000 2.130 151 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 151 E C 1.302 177.885 176.600 -0.029 0.000 0.998 151 E CA 0.681 57.059 56.400 -0.037 0.000 0.806 151 E CB 0.040 29.718 29.700 -0.037 0.000 0.738 151 E HN 0.144 nan 8.360 nan 0.000 0.459 152 E N 1.613 121.795 120.200 -0.030 0.000 2.445 152 E HA -0.086 4.263 4.350 -0.002 0.000 0.204 152 E C -0.325 176.263 176.600 -0.020 0.000 1.194 152 E CA 0.596 56.982 56.400 -0.023 0.000 0.950 152 E CB -0.423 29.263 29.700 -0.024 0.000 0.976 152 E HN 0.366 nan 8.360 nan 0.000 0.519 153 E N 0.339 120.527 120.200 -0.020 0.000 2.216 153 E HA 0.348 4.697 4.350 -0.002 0.000 0.260 153 E C -0.450 176.141 176.600 -0.013 0.000 0.880 153 E CA -0.782 55.609 56.400 -0.016 0.000 0.765 153 E CB 1.275 30.965 29.700 -0.015 0.000 1.174 153 E HN -0.216 nan 8.360 nan 0.000 0.417 154 E N 0.941 121.135 120.200 -0.011 0.000 2.267 154 E HA -0.139 4.210 4.350 -0.002 0.000 0.237 154 E C -0.140 176.456 176.600 -0.008 0.000 1.170 154 E CA 0.494 56.888 56.400 -0.009 0.000 0.704 154 E CB -1.313 28.381 29.700 -0.010 0.000 1.234 154 E HN 0.675 nan 8.360 nan 0.000 0.397 179 E N -0.239 119.732 120.200 -0.382 0.000 2.209 179 E HA -0.222 4.127 4.350 -0.002 0.000 0.196 179 E C 1.167 177.673 176.600 -0.156 0.000 0.993 179 E CA 1.653 57.941 56.400 -0.187 0.000 0.819 179 E CB -0.023 29.651 29.700 -0.044 0.000 0.745 179 E HN 0.549 nan 8.360 nan 0.000 0.477 180 Y N -1.136 119.142 120.300 -0.035 0.000 2.465 180 Y HA -0.109 4.440 4.550 -0.002 0.000 0.289 180 Y C 1.768 177.660 175.900 -0.012 0.000 1.150 180 Y CA 0.368 58.448 58.100 -0.032 0.000 1.293 180 Y CB -0.497 37.911 38.460 -0.087 0.000 0.977 180 Y HN -0.030 nan 8.280 nan 0.000 0.556 181 L N 0.251 121.405 121.223 -0.115 0.000 2.217 181 L HA -0.122 4.217 4.340 -0.002 0.000 0.211 181 L C 1.689 178.583 176.870 0.041 0.000 1.107 181 L CA 1.129 55.975 54.840 0.011 0.000 0.783 181 L CB -0.357 41.648 42.059 -0.090 0.000 0.919 181 L HN 0.236 nan 8.230 nan 0.000 0.442 182 D N -0.963 119.455 120.400 0.029 0.000 2.216 182 D HA -0.100 4.539 4.640 -0.002 0.000 0.208 182 D C 2.300 178.640 176.300 0.066 0.000 0.960 182 D CA 1.783 55.823 54.000 0.067 0.000 0.861 182 D CB 0.077 40.926 40.800 0.083 0.000 0.985 182 D HN 0.309 nan 8.370 nan 0.000 0.493 183 T N -0.893 113.706 114.554 0.074 0.000 2.896 183 T HA 0.148 4.497 4.350 -0.002 0.000 0.263 183 T C 1.172 175.927 174.700 0.091 0.000 1.050 183 T CA 0.488 62.639 62.100 0.086 0.000 1.140 183 T CB -0.249 68.681 68.868 0.104 0.000 0.877 183 T HN 0.060 nan 8.240 nan 0.000 0.457 184 A N 3.844 126.725 122.820 0.101 0.000 2.546 184 A HA 0.375 4.694 4.320 -0.002 0.000 0.243 184 A C -0.494 177.122 177.584 0.053 0.000 1.063 184 A CA -0.993 51.088 52.037 0.074 0.000 0.757 184 A CB 0.161 19.208 19.000 0.079 0.000 0.991 184 A HN 0.386 nan 8.150 nan 0.000 0.503 185 P HA -0.010 nan 4.420 nan 0.000 0.223 185 P C 0.037 177.346 177.300 0.015 0.000 1.151 185 P CA 0.996 64.113 63.100 0.028 0.000 0.787 185 P CB 0.062 31.765 31.700 0.005 0.000 0.788 186 V N 0.647 120.559 119.914 -0.003 0.000 2.760 186 V HA 0.320 4.439 4.120 -0.002 0.000 0.309 186 V C -0.141 175.964 176.094 0.018 0.000 1.077 186 V CA -0.784 61.515 62.300 -0.002 0.000 0.910 186 V CB 2.530 34.328 31.823 -0.042 0.000 1.008 186 V HN -0.153 nan 8.190 nan 0.000 0.424 187 L N 5.190 126.437 121.223 0.039 0.000 2.322 187 L HA 0.659 4.998 4.340 -0.002 0.000 0.281 187 L C -0.746 176.162 176.870 0.063 0.000 1.014 187 L CA -0.546 54.325 54.840 0.051 0.000 0.815 187 L CB 1.938 44.036 42.059 0.065 0.000 1.247 187 L HN 0.458 nan 8.230 nan 0.000 0.421 188 I N 4.077 124.686 120.570 0.065 0.000 2.339 188 I HA 0.344 4.513 4.170 -0.002 0.000 0.290 188 I C -0.821 175.360 176.117 0.106 0.000 0.994 188 I CA -0.532 60.832 61.300 0.106 0.000 1.191 188 I CB 1.618 39.687 38.000 0.115 0.000 1.343 188 I HN 0.332 nan 8.210 nan 0.000 0.458 189 L N 7.671 128.980 121.223 0.143 0.000 2.313 189 L HA 0.480 4.819 4.340 -0.002 0.000 0.283 189 L C -0.501 176.430 176.870 0.102 0.000 1.013 189 L CA -0.226 54.661 54.840 0.078 0.000 0.816 189 L CB 1.477 43.609 42.059 0.121 0.000 1.236 189 L HN 0.407 nan 8.230 nan 0.000 0.419 190 I N 3.804 124.335 120.570 -0.066 0.000 2.312 190 I HA 0.367 4.536 4.170 -0.002 0.000 0.290 190 I C -0.527 175.479 176.117 -0.185 0.000 1.008 190 I CA 0.141 61.371 61.300 -0.116 0.000 1.226 190 I CB 0.437 38.362 38.000 -0.126 0.000 1.371 190 I HN 0.249 nan 8.210 nan 0.000 0.468 191 F N 5.260 125.121 119.950 -0.147 0.000 2.450 191 F HA 0.496 5.022 4.527 -0.002 0.000 0.332 191 F C 0.467 176.220 175.800 -0.077 0.000 1.093 191 F CA -0.848 57.100 58.000 -0.086 0.000 1.003 191 F CB 1.485 40.442 39.000 -0.071 0.000 1.151 191 F HN 0.346 nan 8.300 nan 0.000 0.474 192 K N 2.498 122.968 120.400 0.117 0.000 2.143 192 K HA 0.444 4.763 4.320 -0.002 0.000 0.272 192 K C -1.090 175.566 176.600 0.093 0.000 1.001 192 K CA -0.774 55.564 56.287 0.085 0.000 0.915 192 K CB 1.126 33.658 32.500 0.055 0.000 1.047 192 K HN 0.613 nan 8.250 nan 0.000 0.458 193 Q N 2.046 121.877 119.800 0.051 0.000 2.274 193 Q HA 0.274 4.613 4.340 -0.002 0.000 0.256 193 Q C -0.025 175.995 176.000 0.032 0.000 0.927 193 Q CA -0.950 54.892 55.803 0.064 0.000 0.939 193 Q CB 1.710 30.467 28.738 0.032 0.000 1.201 193 Q HN 0.643 nan 8.270 nan 0.000 0.426 209 N N 1.000 119.746 118.700 0.077 0.000 2.188 209 N HA -0.157 4.582 4.740 -0.002 0.000 0.184 209 N C 1.940 177.506 175.510 0.094 0.000 1.018 209 N CA 1.690 54.773 53.050 0.054 0.000 0.858 209 N CB 0.098 38.582 38.487 -0.004 0.000 0.989 209 N HN 0.690 nan 8.380 nan 0.000 0.426 210 E N 0.647 120.900 120.200 0.088 0.000 2.077 210 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 210 E C 1.870 178.536 176.600 0.110 0.000 0.989 210 E CA 0.781 57.232 56.400 0.086 0.000 0.800 210 E CB -0.070 29.667 29.700 0.061 0.000 0.746 210 E HN 0.288 nan 8.360 nan 0.000 0.452 211 I N 0.678 121.327 120.570 0.132 0.000 2.226 211 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 211 I C 2.502 178.709 176.117 0.149 0.000 1.100 211 I CA 0.976 62.348 61.300 0.120 0.000 1.374 211 I CB -0.204 37.857 38.000 0.102 0.000 1.057 211 I HN 0.092 nan 8.210 nan 0.000 0.413 212 S N 0.424 116.238 115.700 0.191 0.000 2.359 212 S HA -0.150 4.319 4.470 -0.002 0.000 0.224 212 S C 2.086 176.930 174.600 0.405 0.000 1.035 212 S CA 1.385 59.757 58.200 0.286 0.000 1.018 212 S CB -0.380 62.971 63.200 0.252 0.000 0.876 212 S HN 0.232 nan 8.310 nan 0.000 0.448 213 V N 1.677 121.799 119.914 0.348 0.000 2.427 213 V HA -0.122 3.997 4.120 -0.002 0.000 0.248 213 V C 2.385 178.590 176.094 0.185 0.000 1.051 213 V CA 1.757 64.271 62.300 0.356 0.000 1.048 213 V CB -0.898 31.064 31.823 0.232 0.000 0.666 213 V HN 0.421 nan 8.190 nan 0.000 0.456 214 S N -0.072 115.708 115.700 0.132 0.000 2.382 214 S HA -0.095 4.374 4.470 -0.002 0.000 0.228 214 S C 1.889 176.535 174.600 0.077 0.000 1.027 214 S CA 1.449 59.699 58.200 0.083 0.000 0.991 214 S CB -0.320 62.918 63.200 0.063 0.000 0.823 214 S HN 0.498 nan 8.310 nan 0.000 0.469 215 I N 1.721 122.350 120.570 0.099 0.000 2.179 215 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 215 I C 2.718 178.857 176.117 0.036 0.000 1.088 215 I CA 1.133 62.479 61.300 0.077 0.000 1.357 215 I CB -0.506 37.557 38.000 0.104 0.000 1.051 215 I HN 0.275 nan 8.210 nan 0.000 0.409 216 A N -0.327 122.500 122.820 0.012 0.000 1.948 216 A HA -0.325 3.994 4.320 -0.002 0.000 0.220 216 A C 2.533 180.105 177.584 -0.020 0.000 1.177 216 A CA 2.085 54.041 52.037 -0.136 0.000 0.636 216 A CB -1.434 17.326 19.000 -0.399 0.000 0.815 216 A HN 0.646 nan 8.150 nan 0.000 0.449 217 C N -0.603 118.728 119.300 0.051 0.000 2.429 217 C HA 0.030 4.489 4.460 -0.002 0.000 0.277 217 C C 2.941 177.945 174.990 0.024 0.000 1.262 217 C CA 1.170 60.226 59.018 0.063 0.000 1.733 217 C CB -1.640 26.133 27.740 0.056 0.000 2.010 217 C HN 0.624 nan 8.230 nan 0.000 0.483 218 G N 0.581 109.394 108.800 0.021 0.000 2.446 218 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.217 218 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.217 218 G C 1.610 176.517 174.900 0.012 0.000 1.168 218 G CA 1.126 46.236 45.100 0.017 0.000 0.771 218 G HN 0.596 nan 8.290 nan 0.000 0.551 219 L N -0.148 121.074 121.223 -0.002 0.000 2.042 219 L HA -0.039 4.300 4.340 -0.002 0.000 0.210 219 L C 2.799 179.645 176.870 -0.041 0.000 1.076 219 L CA 0.699 55.530 54.840 -0.015 0.000 0.749 219 L CB -0.516 41.508 42.059 -0.059 0.000 0.893 219 L HN 0.216 nan 8.230 nan 0.000 0.432 220 L N -0.137 121.049 121.223 -0.062 0.000 2.017 220 L HA -0.248 4.091 4.340 -0.002 0.000 0.208 220 L C 2.596 179.437 176.870 -0.049 0.000 1.073 220 L CA 1.368 56.160 54.840 -0.080 0.000 0.745 220 L CB -0.088 41.944 42.059 -0.046 0.000 0.894 220 L HN 0.214 nan 8.230 nan 0.000 0.432 221 L N -0.417 120.789 121.223 -0.028 0.000 2.042 221 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 221 L C 2.846 179.694 176.870 -0.036 0.000 1.076 221 L CA 1.274 56.095 54.840 -0.033 0.000 0.749 221 L CB -0.837 41.205 42.059 -0.028 0.000 0.893 221 L HN 0.345 nan 8.230 nan 0.000 0.432 222 A N -0.013 122.798 122.820 -0.016 0.000 1.908 222 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 222 A C 2.517 180.110 177.584 0.015 0.000 1.181 222 A CA 1.903 53.941 52.037 0.002 0.000 0.627 222 A CB -0.751 18.305 19.000 0.093 0.000 0.818 222 A HN 0.421 nan 8.150 nan 0.000 0.445 223 A N -0.471 122.351 122.820 0.003 0.000 1.930 223 A HA 0.023 4.342 4.320 -0.002 0.000 0.217 223 A C 2.170 179.735 177.584 -0.032 0.000 1.175 223 A CA 1.370 53.400 52.037 -0.012 0.000 0.627 223 A CB -0.549 18.421 19.000 -0.049 0.000 0.815 223 A HN 0.470 nan 8.150 nan 0.000 0.443 224 L N -1.048 120.146 121.223 -0.049 0.000 2.017 224 L HA -0.250 4.089 4.340 -0.002 0.000 0.208 224 L C 2.882 179.723 176.870 -0.049 0.000 1.073 224 L CA 1.802 56.606 54.840 -0.060 0.000 0.745 224 L CB -0.491 41.527 42.059 -0.068 0.000 0.894 224 L HN 0.463 nan 8.230 nan 0.000 0.432 225 Q N 0.783 120.555 119.800 -0.047 0.000 2.030 225 Q HA -0.266 4.074 4.340 -0.002 0.000 0.204 225 Q C 1.873 177.854 176.000 -0.031 0.000 0.986 225 Q CA 2.333 58.106 55.803 -0.050 0.000 0.843 225 Q CB -0.407 28.284 28.738 -0.078 0.000 0.904 225 Q HN 0.386 nan 8.270 nan 0.000 0.420 226 N N -0.664 118.029 118.700 -0.011 0.000 2.149 226 N HA -0.145 4.594 4.740 -0.002 0.000 0.188 226 N C 1.135 176.650 175.510 0.009 0.000 1.019 226 N CA 1.682 54.742 53.050 0.018 0.000 0.857 226 N CB -0.397 38.127 38.487 0.061 0.000 0.997 226 N HN 0.356 nan 8.380 nan 0.000 0.426 227 A N -1.084 121.733 122.820 -0.005 0.000 2.238 227 A HA 0.371 4.690 4.320 -0.002 0.000 0.208 227 A C 1.435 179.022 177.584 0.005 0.000 1.177 227 A CA 0.692 52.725 52.037 -0.007 0.000 0.804 227 A CB -0.712 18.270 19.000 -0.031 0.000 0.823 227 A HN 0.541 nan 8.150 nan 0.000 0.482 228 G N -1.283 107.522 108.800 0.007 0.000 2.137 228 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.237 228 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.237 228 G C -0.052 174.871 174.900 0.038 0.000 1.002 228 G CA 0.399 45.523 45.100 0.040 0.000 0.702 228 G HN 0.441 nan 8.290 nan 0.000 0.515 229 L N -0.487 120.714 121.223 -0.038 0.000 2.332 229 L HA 0.886 5.225 4.340 -0.002 0.000 0.269 229 L C 0.824 177.655 176.870 -0.066 0.000 1.016 229 L CA -1.337 53.443 54.840 -0.100 0.000 0.809 229 L CB 1.910 43.866 42.059 -0.172 0.000 1.280 229 L HN 0.294 nan 8.230 nan 0.000 0.447 230 V N -2.246 117.625 119.914 -0.072 0.000 3.074 230 V HA 0.906 5.025 4.120 -0.002 0.000 0.314 230 V C -0.575 175.469 176.094 -0.084 0.000 1.117 230 V CA -0.292 61.973 62.300 -0.059 0.000 1.014 230 V CB 1.931 33.738 31.823 -0.026 0.000 1.057 230 V HN 0.851 nan 8.190 nan 0.000 0.438 231 T N 0.043 114.539 114.554 -0.096 0.000 2.665 231 T HA 0.619 4.968 4.350 -0.002 0.000 0.303 231 T C -1.871 172.724 174.700 -0.175 0.000 1.334 231 T CA 0.193 62.215 62.100 -0.129 0.000 1.011 231 T CB 1.779 70.587 68.868 -0.100 0.000 1.573 231 T HN 1.907 nan 8.240 nan 0.000 0.492 232 V N 2.082 121.853 119.914 -0.238 0.000 2.525 232 V HA 0.614 4.733 4.120 -0.002 0.000 0.299 232 V C -0.234 175.759 176.094 -0.168 0.000 1.034 232 V CA -0.249 61.904 62.300 -0.245 0.000 0.863 232 V CB 1.600 33.175 31.823 -0.412 0.000 0.999 232 V HN 1.041 nan 8.190 nan 0.000 0.423 233 T N 5.901 120.390 114.554 -0.108 0.000 2.829 233 T HA 0.369 4.718 4.350 -0.002 0.000 0.293 233 T C 0.268 174.932 174.700 -0.059 0.000 0.970 233 T CA 0.788 62.848 62.100 -0.068 0.000 1.168 233 T CB 0.112 68.951 68.868 -0.047 0.000 0.911 233 T HN 1.082 nan 8.240 nan 0.000 0.535 234 T N -0.586 113.943 114.554 -0.041 0.000 2.906 234 T HA 0.683 5.032 4.350 -0.002 0.000 0.295 234 T C -0.186 174.496 174.700 -0.030 0.000 1.061 234 T CA -1.028 61.059 62.100 -0.022 0.000 1.000 234 T CB 1.959 70.835 68.868 0.014 0.000 1.103 234 T HN 0.449 nan 8.240 nan 0.000 0.486 235 T N -0.217 114.320 114.554 -0.029 0.000 3.317 235 T HA 0.452 4.801 4.350 -0.002 0.000 0.361 235 T C -2.639 172.034 174.700 -0.045 0.000 1.499 235 T CA -1.338 60.736 62.100 -0.044 0.000 1.529 235 T CB 0.446 69.293 68.868 -0.035 0.000 0.997 235 T HN 0.528 nan 8.240 nan 0.000 0.624 236 P HA 0.310 nan 4.420 nan 0.000 0.226 236 P C 1.124 178.389 177.300 -0.059 0.000 1.783 236 P CA -0.487 62.584 63.100 -0.047 0.000 0.980 236 P CB -0.003 31.670 31.700 -0.045 0.000 1.967 237 L N -0.018 121.174 121.223 -0.052 0.000 2.083 237 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 237 L C 1.841 178.687 176.870 -0.039 0.000 1.083 237 L CA 1.251 56.059 54.840 -0.053 0.000 0.752 237 L CB -0.901 41.134 42.059 -0.040 0.000 0.899 237 L HN 0.131 nan 8.230 nan 0.000 0.433 238 N N -0.505 118.178 118.700 -0.029 0.000 2.453 238 N HA -0.110 4.629 4.740 -0.002 0.000 0.183 238 N C 1.555 177.053 175.510 -0.021 0.000 1.041 238 N CA 1.009 54.046 53.050 -0.021 0.000 0.900 238 N CB -0.389 38.087 38.487 -0.017 0.000 0.961 238 N HN 0.352 nan 8.380 nan 0.000 0.443 239 C N -0.711 118.571 119.300 -0.029 0.000 2.697 239 C HA 0.275 4.734 4.460 -0.002 0.000 0.267 239 C C 2.465 177.443 174.990 -0.021 0.000 1.278 239 C CA -0.586 58.417 59.018 -0.025 0.000 1.708 239 C CB -1.037 26.684 27.740 -0.031 0.000 1.860 239 C HN 0.436 nan 8.230 nan 0.000 0.589 240 G N 2.875 111.656 108.800 -0.032 0.000 2.514 240 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 240 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 240 G C -0.425 174.493 174.900 0.029 0.000 1.198 240 G CA 1.196 46.277 45.100 -0.032 0.000 0.780 240 G HN 0.368 nan 8.290 nan 0.000 0.565 241 P HA -0.080 nan 4.420 nan 0.000 0.216 241 P C 2.005 179.327 177.300 0.037 0.000 1.153 241 P CA 1.211 64.332 63.100 0.034 0.000 0.858 241 P CB -0.067 31.643 31.700 0.016 0.000 0.789 242 R N -0.961 119.554 120.500 0.024 0.000 2.090 242 R HA 0.009 4.349 4.340 -0.002 0.000 0.228 242 R C 2.345 178.668 176.300 0.038 0.000 1.110 242 R CA 1.006 57.118 56.100 0.021 0.000 0.973 242 R CB -0.857 29.447 30.300 0.006 0.000 0.869 242 R HN 0.237 nan 8.270 nan 0.000 0.440 243 L N -0.016 121.240 121.223 0.055 0.000 2.109 243 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 243 L C 2.757 179.737 176.870 0.182 0.000 1.086 243 L CA 1.031 55.928 54.840 0.096 0.000 0.760 243 L CB -0.409 41.695 42.059 0.074 0.000 0.910 243 L HN 0.172 nan 8.230 nan 0.000 0.437 244 R N 0.173 120.806 120.500 0.222 0.000 2.096 244 R HA -0.177 4.162 4.340 -0.002 0.000 0.240 244 R C 2.195 178.521 176.300 0.043 0.000 1.139 244 R CA 1.912 58.137 56.100 0.207 0.000 0.952 244 R CB -0.263 30.157 30.300 0.200 0.000 0.854 244 R HN 0.156 nan 8.270 nan 0.000 0.436 245 V N 1.409 121.345 119.914 0.036 0.000 2.295 245 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 245 V C 2.340 178.438 176.094 0.005 0.000 1.049 245 V CA 1.658 63.962 62.300 0.006 0.000 1.024 245 V CB -0.561 31.266 31.823 0.007 0.000 0.648 245 V HN 0.376 nan 8.190 nan 0.000 0.447 246 L N -0.181 121.056 121.223 0.023 0.000 2.042 246 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 246 L C 1.959 178.839 176.870 0.017 0.000 1.076 246 L CA 2.007 56.859 54.840 0.021 0.000 0.749 246 L CB -0.409 41.667 42.059 0.029 0.000 0.893 246 L HN 0.252 nan 8.230 nan 0.000 0.432 247 L N -0.437 120.800 121.223 0.023 0.000 2.591 247 L HA 0.274 4.613 4.340 -0.002 0.000 0.228 247 L C 1.452 178.282 176.870 -0.066 0.000 1.133 247 L CA 0.420 55.257 54.840 -0.005 0.000 0.880 247 L CB -0.737 41.341 42.059 0.032 0.000 1.033 247 L HN 0.510 nan 8.230 nan 0.000 0.450 248 G N 0.616 109.377 108.800 -0.065 0.000 2.198 248 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.260 248 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.260 248 G C 0.183 174.993 174.900 -0.149 0.000 1.025 248 G CA -0.114 44.936 45.100 -0.084 0.000 0.769 248 G HN 0.175 nan 8.290 nan 0.000 0.507 249 R N 0.473 120.836 120.500 -0.229 0.000 2.490 249 R HA 0.399 4.738 4.340 -0.002 0.000 0.280 249 R C -1.651 174.477 176.300 -0.288 0.000 1.077 249 R CA -2.174 53.706 56.100 -0.366 0.000 1.065 249 R CB 0.044 29.902 30.300 -0.737 0.000 1.003 249 R HN 0.316 nan 8.270 nan 0.000 0.470 250 P HA 0.029 nan 4.420 nan 0.000 0.274 250 P C 0.415 177.506 177.300 -0.348 0.000 1.256 250 P CA -0.244 62.638 63.100 -0.362 0.000 0.795 250 P CB 0.588 31.944 31.700 -0.574 0.000 1.038 251 S N 0.016 115.596 115.700 -0.200 0.000 2.442 251 S HA -0.200 4.269 4.470 -0.002 0.000 0.236 251 S C 1.581 176.151 174.600 -0.050 0.000 1.007 251 S CA 0.937 59.088 58.200 -0.082 0.000 0.965 251 S CB -1.446 61.746 63.200 -0.013 0.000 0.773 251 S HN 0.683 nan 8.310 nan 0.000 0.504 252 H N 0.253 119.314 119.070 -0.016 0.000 2.543 252 H HA 0.389 4.944 4.556 -0.002 0.000 0.269 252 H C -0.102 175.227 175.328 0.001 0.000 1.005 252 H CA 0.075 56.115 56.048 -0.013 0.000 1.146 252 H CB -0.265 29.480 29.762 -0.027 0.000 1.353 252 H HN 0.528 nan 8.280 nan 0.000 0.595 253 E N 1.375 121.501 120.200 -0.122 0.000 2.207 253 E HA 0.433 4.782 4.350 -0.002 0.000 0.270 253 E C -0.902 175.804 176.600 0.176 0.000 0.927 253 E CA -0.856 55.561 56.400 0.029 0.000 0.799 253 E CB 2.514 32.151 29.700 -0.105 0.000 1.172 253 E HN 0.124 nan 8.360 nan 0.000 0.404 254 K N 2.547 123.094 120.400 0.246 0.000 2.507 254 K HA 0.249 4.569 4.320 -0.002 0.000 0.252 254 K C -1.243 175.385 176.600 0.047 0.000 0.943 254 K CA -0.861 55.521 56.287 0.157 0.000 0.808 254 K CB 1.153 33.691 32.500 0.063 0.000 1.142 254 K HN 0.292 nan 8.250 nan 0.000 0.426 255 L N 4.938 126.041 121.223 -0.201 0.000 2.499 255 L HA 0.052 4.391 4.340 -0.002 0.000 0.273 255 L C 0.023 176.687 176.870 -0.344 0.000 1.195 255 L CA 0.523 54.928 54.840 -0.726 0.000 0.882 255 L CB 0.659 42.265 42.059 -0.756 0.000 1.133 255 L HN 0.862 nan 8.230 nan 0.000 0.483 256 L N 5.278 126.307 121.223 -0.322 0.000 2.519 256 L HA 0.435 4.774 4.340 -0.002 0.000 0.194 256 L C -0.141 176.642 176.870 -0.146 0.000 1.072 256 L CA 0.784 55.527 54.840 -0.162 0.000 0.845 256 L CB 0.605 42.611 42.059 -0.088 0.000 1.138 256 L HN 0.395 nan 8.230 nan 0.000 0.487 257 V N 0.994 120.810 119.914 -0.164 0.000 2.709 257 V HA 0.389 4.508 4.120 -0.002 0.000 0.308 257 V C -0.937 175.094 176.094 -0.106 0.000 1.062 257 V CA -0.663 61.577 62.300 -0.100 0.000 0.901 257 V CB 2.319 34.114 31.823 -0.046 0.000 1.003 257 V HN 0.063 nan 8.190 nan 0.000 0.425 258 L N 5.564 126.747 121.223 -0.067 0.000 2.325 258 L HA 0.660 4.999 4.340 -0.002 0.000 0.281 258 L C -1.480 175.386 176.870 -0.007 0.000 1.004 258 L CA -0.527 54.294 54.840 -0.032 0.000 0.823 258 L CB 1.296 43.340 42.059 -0.025 0.000 1.236 258 L HN 0.579 nan 8.230 nan 0.000 0.415 259 L N 7.438 128.665 121.223 0.006 0.000 2.316 259 L HA 0.512 4.851 4.340 -0.002 0.000 0.280 259 L C -2.305 174.566 176.870 0.001 0.000 1.006 259 L CA -1.809 53.025 54.840 -0.010 0.000 0.836 259 L CB 1.847 43.902 42.059 -0.007 0.000 1.221 259 L HN 0.431 nan 8.230 nan 0.000 0.418 260 P HA 0.193 nan 4.420 nan 0.000 0.281 260 P C -0.772 176.503 177.300 -0.040 0.000 1.252 260 P CA -0.216 62.893 63.100 0.016 0.000 0.778 260 P CB 1.972 33.722 31.700 0.083 0.000 0.895 261 V N 3.191 123.083 119.914 -0.036 0.000 2.540 261 V HA 0.877 4.996 4.120 -0.002 0.000 0.302 261 V C 0.660 176.692 176.094 -0.102 0.000 1.035 261 V CA -0.059 62.194 62.300 -0.079 0.000 0.873 261 V CB 1.610 33.382 31.823 -0.086 0.000 0.992 261 V HN 0.978 nan 8.190 nan 0.000 0.428 262 G N 2.548 111.263 108.800 -0.142 0.000 2.427 262 G HA2 0.443 4.402 3.960 -0.002 0.000 0.306 262 G HA3 0.443 4.402 3.960 -0.002 0.000 0.306 262 G C -2.030 172.729 174.900 -0.234 0.000 1.280 262 G CA -0.654 44.321 45.100 -0.209 0.000 0.837 262 G HN 0.314 nan 8.290 nan 0.000 0.482 263 Y N 1.566 121.866 120.300 0.000 0.000 2.301 263 Y HA 0.441 4.991 4.550 -0.001 0.000 0.328 263 Y C -1.466 174.446 175.900 0.021 0.000 1.242 263 Y CA -1.945 56.158 58.100 0.006 0.000 1.323 263 Y CB 0.745 39.212 38.460 0.011 0.000 1.266 263 Y HN 0.210 nan 8.280 nan 0.000 0.527 264 P HA 0.024 nan 4.420 nan 0.000 0.271 264 P C -0.531 176.855 177.300 0.143 0.000 1.216 264 P CA -0.143 63.040 63.100 0.139 0.000 0.776 264 P CB 0.800 32.563 31.700 0.105 0.000 0.881 265 S N 2.138 117.930 115.700 0.152 0.000 2.566 265 S HA -0.037 4.432 4.470 -0.002 0.000 0.280 265 S C 1.845 176.484 174.600 0.065 0.000 1.343 265 S CA -0.375 57.897 58.200 0.120 0.000 1.036 265 S CB 0.150 63.438 63.200 0.147 0.000 0.866 265 S HN 0.498 nan 8.310 nan 0.000 0.526 266 R N 1.355 121.876 120.500 0.036 0.000 2.200 266 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 266 R C -0.082 176.208 176.300 -0.018 0.000 1.127 266 R CA 1.773 57.876 56.100 0.005 0.000 0.989 266 R CB -0.628 29.670 30.300 -0.004 0.000 0.869 266 R HN 0.644 nan 8.270 nan 0.000 0.459 267 D N 0.503 120.882 120.400 -0.036 0.000 2.559 267 D HA 0.248 4.887 4.640 -0.002 0.000 0.234 267 D C -0.159 176.041 176.300 -0.166 0.000 1.226 267 D CA -0.417 53.528 54.000 -0.091 0.000 0.830 267 D CB 0.495 41.231 40.800 -0.105 0.000 1.028 267 D HN 0.364 nan 8.370 nan 0.000 0.492 268 A N 0.886 123.656 122.820 -0.084 0.000 2.565 268 A HA 0.448 4.767 4.320 -0.002 0.000 0.237 268 A C 0.868 178.389 177.584 -0.104 0.000 1.053 268 A CA 0.342 52.342 52.037 -0.062 0.000 0.755 268 A CB -0.101 18.975 19.000 0.127 0.000 0.980 268 A HN 0.414 nan 8.150 nan 0.000 0.506 269 T N -1.009 113.455 114.554 -0.149 0.000 2.926 269 T HA 0.754 5.103 4.350 -0.002 0.000 0.289 269 T C -0.190 174.598 174.700 0.146 0.000 1.054 269 T CA -0.079 62.003 62.100 -0.030 0.000 1.015 269 T CB 1.215 70.022 68.868 -0.102 0.000 1.167 269 T HN 1.830 nan 8.240 nan 0.000 0.526 270 V N -1.801 118.171 119.914 0.096 0.000 2.962 270 V HA 0.839 4.958 4.120 -0.002 0.000 0.313 270 V C -2.765 173.370 176.094 0.069 0.000 1.099 270 V CA -2.330 60.030 62.300 0.099 0.000 0.971 270 V CB 0.828 32.684 31.823 0.055 0.000 1.028 270 V HN 0.971 nan 8.190 nan 0.000 0.430 271 P HA 0.265 nan 4.420 nan 0.000 0.271 271 P C -0.740 176.575 177.300 0.026 0.000 1.218 271 P CA 0.126 63.252 63.100 0.043 0.000 0.780 271 P CB 0.490 32.213 31.700 0.038 0.000 0.901 272 D N 1.769 122.181 120.400 0.020 0.000 2.688 272 D HA 0.150 4.789 4.640 -0.002 0.000 0.228 272 D C -0.265 176.041 176.300 0.011 0.000 1.116 272 D CA 0.027 54.035 54.000 0.013 0.000 1.023 272 D CB -0.900 39.906 40.800 0.010 0.000 1.100 272 D HN 0.230 nan 8.370 nan 0.000 0.487 273 L N 2.030 123.259 121.223 0.010 0.000 2.357 273 L HA 0.399 4.738 4.340 -0.002 0.000 0.273 273 L C 0.748 177.622 176.870 0.008 0.000 1.080 273 L CA -0.836 54.009 54.840 0.009 0.000 0.803 273 L CB 1.001 43.064 42.059 0.007 0.000 1.174 273 L HN -0.163 nan 8.230 nan 0.000 0.443 274 K N 2.825 123.231 120.400 0.009 0.000 2.164 274 K HA 0.501 4.820 4.320 -0.002 0.000 0.258 274 K C -0.417 176.191 176.600 0.015 0.000 0.951 274 K CA -0.670 55.624 56.287 0.012 0.000 0.844 274 K CB 1.868 34.375 32.500 0.013 0.000 1.099 274 K HN 0.482 nan 8.250 nan 0.000 0.435 275 R N 1.477 121.989 120.500 0.021 0.000 2.560 275 R HA 0.210 4.549 4.340 -0.002 0.000 0.270 275 R C 0.159 176.475 176.300 0.027 0.000 1.074 275 R CA -0.577 55.539 56.100 0.026 0.000 1.140 275 R CB 0.675 31.000 30.300 0.042 0.000 1.073 275 R HN 0.359 nan 8.270 nan 0.000 0.527 276 K N 0.992 121.405 120.400 0.023 0.000 2.436 276 K HA 0.079 4.398 4.320 -0.002 0.000 0.275 276 K C 0.148 176.759 176.600 0.018 0.000 0.999 276 K CA -0.156 56.141 56.287 0.017 0.000 0.980 276 K CB 0.713 33.220 32.500 0.012 0.000 0.919 276 K HN 0.592 nan 8.250 nan 0.000 0.484 277 A N 2.349 125.176 122.820 0.012 0.000 2.386 277 A HA 0.011 4.330 4.320 -0.002 0.000 0.246 277 A C 1.113 178.689 177.584 -0.012 0.000 1.089 277 A CA -0.338 51.701 52.037 0.003 0.000 0.790 277 A CB 0.171 19.172 19.000 0.003 0.000 1.042 277 A HN 0.813 nan 8.150 nan 0.000 0.497 278 L N 0.536 121.738 121.223 -0.035 0.000 2.043 278 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 278 L C 1.900 178.755 176.870 -0.025 0.000 1.075 278 L CA 2.951 57.763 54.840 -0.048 0.000 0.752 278 L CB -0.776 41.237 42.059 -0.078 0.000 0.891 278 L HN 0.872 nan 8.230 nan 0.000 0.432 279 D N -1.760 118.631 120.400 -0.015 0.000 2.348 279 D HA -0.209 4.430 4.640 -0.002 0.000 0.216 279 D C 1.754 178.054 176.300 -0.000 0.000 0.970 279 D CA 0.944 54.942 54.000 -0.004 0.000 0.889 279 D CB -0.463 40.338 40.800 0.002 0.000 0.912 279 D HN 0.565 nan 8.370 nan 0.000 0.524 280 Q N -0.420 119.379 119.800 -0.002 0.000 2.424 280 Q HA 0.205 4.544 4.340 -0.002 0.000 0.204 280 Q C 1.879 177.880 176.000 0.000 0.000 0.933 280 Q CA 0.448 56.252 55.803 0.002 0.000 0.929 280 Q CB 0.325 29.065 28.738 0.004 0.000 1.037 280 Q HN 0.610 nan 8.270 nan 0.000 0.511 281 I N -4.545 116.023 120.570 -0.004 0.000 4.403 281 I HA 0.326 4.495 4.170 -0.002 0.000 0.331 281 I C 0.270 176.383 176.117 -0.007 0.000 1.327 281 I CA -0.256 61.042 61.300 -0.004 0.000 1.175 281 I CB 0.701 38.699 38.000 -0.004 0.000 1.165 281 I HN -0.066 nan 8.210 nan 0.000 0.413 282 M N 2.858 122.452 119.600 -0.010 0.000 2.243 282 M HA 0.638 5.117 4.480 -0.002 0.000 0.324 282 M C -1.902 174.393 176.300 -0.008 0.000 1.031 282 M CA -0.661 54.631 55.300 -0.013 0.000 0.949 282 M CB 2.384 34.972 32.600 -0.019 0.000 1.615 282 M HN -0.064 nan 8.290 nan 0.000 0.430 283 V N 3.537 123.443 119.914 -0.014 0.000 2.588 283 V HA 0.511 4.630 4.120 -0.002 0.000 0.304 283 V C -0.425 175.643 176.094 -0.043 0.000 1.042 283 V CA -0.601 61.692 62.300 -0.012 0.000 0.877 283 V CB 2.188 34.008 31.823 -0.006 0.000 0.996 283 V HN 0.877 nan 8.190 nan 0.000 0.425 284 T N 3.992 118.507 114.554 -0.065 0.000 2.758 284 T HA 0.451 4.800 4.350 -0.002 0.000 0.285 284 T C -0.135 174.361 174.700 -0.341 0.000 0.981 284 T CA -0.339 61.637 62.100 -0.206 0.000 0.965 284 T CB 1.398 70.105 68.868 -0.267 0.000 0.927 284 T HN 0.361 nan 8.240 nan 0.000 0.448 285 V N 5.071 124.827 119.914 -0.263 0.000 2.508 285 V HA 0.228 4.347 4.120 -0.002 0.000 0.281 285 V C 0.096 176.019 176.094 -0.286 0.000 1.041 285 V CA -0.277 61.918 62.300 -0.174 0.000 1.016 285 V CB -0.133 31.645 31.823 -0.076 0.000 0.984 285 V HN 0.852 nan 8.190 nan 0.000 0.478 286 H N 3.394 122.497 119.070 0.055 0.000 2.676 286 H HA 0.765 5.320 4.556 -0.002 0.000 0.352 286 H C 0.082 175.505 175.328 0.159 0.000 1.193 286 H CA -0.206 55.889 56.048 0.078 0.000 1.243 286 H CB 1.270 31.077 29.762 0.076 0.000 1.751 286 H HN 0.818 nan 8.280 nan 0.000 0.567 287 H N 0.000 119.150 119.070 0.133 0.000 2.539 287 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 287 H CA 0.000 56.092 56.048 0.074 0.000 1.023 287 H CB 0.000 29.797 29.762 0.058 0.000 1.292 287 H HN 0.000 nan 8.280 nan 0.000 0.496