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 3aln_1_B DATA FIRST_RESID 84 DATA SEQUENCE SGKLKISPEQ HWDFTAEDLK DLGEIGRGAY GSVNKMVHKP SGQIMAVKRI DATA SEQUENCE RSTVDEKEQK QLLMDLDVVM RSSDCPYIVQ FYGALFREGD CWICMELMST DATA SEQUENCE SFDKFYKYVY SVLDDVIPEE ILGKITLATV KALNHLKENL KIIHRDIKPS DATA SEQUENCE NILLDRSGNI KLCDFGISGQ LXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE YDVRSDVWSL GITLYELATG RFPYPXXXXX XXXXXXXXXX DPPQLSNSEE DATA SEQUENCE REFSPSFINF VNLCLTKDES KRPKYKELLK HPFILMYEER AVEVACYVCK DATA SEQUENCE ILDQMPA 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 84 S HA 0.000 nan 4.470 nan 0.000 0.327 84 S C 0.000 174.604 174.600 0.006 0.000 1.055 84 S CA 0.000 58.203 58.200 0.006 0.000 1.107 84 S CB 0.000 63.203 63.200 0.006 0.000 0.593 85 G N -0.171 108.633 108.800 0.007 0.000 2.443 85 G HA2 0.598 4.559 3.960 0.001 0.000 0.188 85 G HA3 0.598 4.559 3.960 0.001 0.000 0.188 85 G C 0.116 175.021 174.900 0.007 0.000 1.654 85 G CA 1.266 46.370 45.100 0.007 0.000 0.685 85 G HN 1.972 nan 8.290 nan 0.000 0.694 86 K N -2.105 118.300 120.400 0.008 0.000 4.199 86 K HA 0.517 4.837 4.320 0.001 0.000 0.937 86 K C -0.685 175.921 176.600 0.009 0.000 1.794 86 K CA 0.779 57.071 56.287 0.009 0.000 1.368 86 K CB -2.391 30.113 32.500 0.007 0.000 3.110 86 K HN 2.188 nan 8.250 nan 0.000 0.143 87 L N -0.532 120.697 121.223 0.011 0.000 2.464 87 L HA 1.048 5.389 4.340 0.001 0.000 0.266 87 L C 0.297 177.174 176.870 0.013 0.000 0.965 87 L CA -0.168 54.679 54.840 0.012 0.000 0.833 87 L CB 1.070 43.136 42.059 0.013 0.000 1.296 87 L HN 2.129 nan 8.230 nan 0.000 0.405 88 K N 4.052 124.460 120.400 0.013 0.000 2.464 88 K HA 0.872 5.192 4.320 0.001 0.000 0.252 88 K C -0.816 175.794 176.600 0.016 0.000 1.000 88 K CA 0.244 56.539 56.287 0.014 0.000 0.951 88 K CB 0.784 33.291 32.500 0.011 0.000 1.183 88 K HN 1.970 nan 8.250 nan 0.000 0.445 89 I N -2.469 118.112 120.570 0.019 0.000 2.865 89 I HA 0.671 4.842 4.170 0.001 0.000 0.302 89 I C -0.422 175.710 176.117 0.025 0.000 1.140 89 I CA -0.975 60.338 61.300 0.021 0.000 1.021 89 I CB 2.816 40.828 38.000 0.021 0.000 1.233 89 I HN 0.169 nan 8.210 nan 0.000 0.427 90 S N 3.472 119.189 115.700 0.028 0.000 2.139 90 S HA 0.435 4.906 4.470 0.001 0.000 0.183 90 S C -2.114 172.507 174.600 0.034 0.000 1.473 90 S CA -0.704 57.516 58.200 0.033 0.000 1.263 90 S CB -0.352 62.869 63.200 0.035 0.000 1.170 90 S HN 0.587 nan 8.310 nan 0.000 0.430 91 P HA 0.148 nan 4.420 nan 0.000 0.267 91 P C -0.326 176.983 177.300 0.014 0.000 1.201 91 P CA -0.023 63.092 63.100 0.024 0.000 0.775 91 P CB 0.337 32.052 31.700 0.025 0.000 0.854 92 E N 0.758 120.945 120.200 -0.021 0.000 2.224 92 E HA 0.559 4.910 4.350 0.001 0.000 0.265 92 E C -1.106 175.386 176.600 -0.180 0.000 0.878 92 E CA -1.148 55.182 56.400 -0.116 0.000 0.759 92 E CB 1.756 31.375 29.700 -0.135 0.000 1.164 92 E HN 0.198 nan 8.360 nan 0.000 0.414 93 Q N 1.723 121.376 119.800 -0.245 0.000 2.011 93 Q HA -0.083 4.258 4.340 0.001 0.000 0.266 93 Q C -1.983 173.836 176.000 -0.301 0.000 0.903 93 Q CA 0.266 55.960 55.803 -0.181 0.000 0.459 93 Q CB -1.368 27.369 28.738 -0.001 0.000 0.735 93 Q HN 0.816 nan 8.270 nan 0.000 0.324 94 H N 0.876 119.921 119.070 -0.042 0.000 2.505 94 H HA 0.572 5.129 4.556 0.001 0.000 0.338 94 H C -0.600 174.673 175.328 -0.091 0.000 1.057 94 H CA -0.340 55.723 56.048 0.025 0.000 1.202 94 H CB 0.789 30.561 29.762 0.017 0.000 1.466 94 H HN 0.312 nan 8.280 nan 0.000 0.499 95 W N 1.342 122.711 121.300 0.116 0.000 2.844 95 W HA 0.256 4.917 4.660 0.001 0.000 0.340 95 W C -0.008 176.613 176.519 0.170 0.000 1.093 95 W CA -0.646 56.764 57.345 0.110 0.000 1.212 95 W CB 1.057 30.543 29.460 0.044 0.000 1.422 95 W HN 0.412 nan 8.180 nan 0.000 0.515 96 D N 1.602 122.237 120.400 0.391 0.000 2.313 96 D HA 0.475 5.115 4.640 0.001 0.000 0.247 96 D C -0.885 175.672 176.300 0.428 0.000 1.094 96 D CA 0.112 54.305 54.000 0.323 0.000 0.925 96 D CB 1.248 42.158 40.800 0.185 0.000 1.188 96 D HN 0.307 nan 8.370 nan 0.000 0.430 97 F N -1.712 118.315 119.950 0.129 0.000 2.650 97 F HA 0.402 4.930 4.527 0.001 0.000 0.310 97 F C -1.442 174.383 175.800 0.042 0.000 1.112 97 F CA -0.770 57.306 58.000 0.127 0.000 0.986 97 F CB 1.223 40.288 39.000 0.108 0.000 1.285 97 F HN -0.026 nan 8.300 nan 0.000 0.440 98 T N 3.428 117.957 114.554 -0.043 0.000 2.807 98 T HA 0.664 5.015 4.350 0.001 0.000 0.279 98 T C 0.425 175.124 174.700 -0.002 0.000 0.993 98 T CA 0.323 62.303 62.100 -0.200 0.000 0.970 98 T CB 1.277 70.075 68.868 -0.116 0.000 0.950 98 T HN 1.940 nan 8.240 nan 0.000 0.441 99 A N 2.847 125.619 122.820 -0.080 0.000 3.688 99 A HA -0.119 4.202 4.320 0.001 0.000 0.233 99 A C 1.027 178.370 177.584 -0.401 0.000 0.905 99 A CA 1.198 52.913 52.037 -0.536 0.000 1.744 99 A CB -1.699 16.981 19.000 -0.533 0.000 0.863 99 A HN 0.886 nan 8.150 nan 0.000 0.743 100 E N -1.718 118.405 120.200 -0.127 0.000 2.534 100 E HA 0.060 4.410 4.350 0.001 0.000 0.179 100 E C -0.228 176.365 176.600 -0.012 0.000 0.916 100 E CA 0.325 56.699 56.400 -0.044 0.000 1.354 100 E CB -0.522 29.146 29.700 -0.054 0.000 1.321 100 E HN 0.295 nan 8.360 nan 0.000 0.663 101 D N 1.377 121.787 120.400 0.016 0.000 2.378 101 D HA 0.068 4.709 4.640 0.001 0.000 0.222 101 D C 0.271 176.557 176.300 -0.024 0.000 0.980 101 D CA 0.675 54.657 54.000 -0.029 0.000 0.907 101 D CB 0.369 41.222 40.800 0.089 0.000 0.899 101 D HN 0.322 nan 8.370 nan 0.000 0.527 102 L N 1.236 122.511 121.223 0.086 0.000 2.276 102 L HA 0.287 4.628 4.340 0.001 0.000 0.286 102 L C 0.318 177.262 176.870 0.124 0.000 1.024 102 L CA -0.551 54.376 54.840 0.144 0.000 0.826 102 L CB 1.794 44.054 42.059 0.334 0.000 1.211 102 L HN -0.357 nan 8.230 nan 0.000 0.422 103 K N 2.451 122.882 120.400 0.052 0.000 2.248 103 K HA 0.148 4.469 4.320 0.001 0.000 0.281 103 K C -0.391 176.235 176.600 0.043 0.000 1.054 103 K CA -0.682 55.628 56.287 0.040 0.000 0.903 103 K CB 0.978 33.473 32.500 -0.008 0.000 1.077 103 K HN 0.370 nan 8.250 nan 0.000 0.474 104 D N 3.611 124.044 120.400 0.054 0.000 2.443 104 D HA -0.012 4.629 4.640 0.001 0.000 0.239 104 D C 0.299 176.596 176.300 -0.004 0.000 1.136 104 D CA 0.385 54.398 54.000 0.021 0.000 0.879 104 D CB 0.692 41.504 40.800 0.019 0.000 1.195 104 D HN 0.507 nan 8.370 nan 0.000 0.443 105 L N 2.051 123.263 121.223 -0.019 0.000 3.184 105 L HA 0.407 4.747 4.340 0.001 0.000 0.283 105 L C 0.860 177.711 176.870 -0.032 0.000 1.218 105 L CA -0.130 54.694 54.840 -0.026 0.000 1.028 105 L CB 0.050 42.090 42.059 -0.032 0.000 1.400 105 L HN 0.633 nan 8.230 nan 0.000 0.591 106 G N 1.067 109.847 108.800 -0.034 0.000 2.539 106 G HA2 -0.152 3.809 3.960 0.001 0.000 0.686 106 G HA3 -0.152 3.809 3.960 0.001 0.000 0.686 106 G C -0.870 174.002 174.900 -0.046 0.000 1.258 106 G CA -0.840 44.238 45.100 -0.037 0.000 0.846 106 G HN 0.108 nan 8.290 nan 0.000 0.647 107 E N 0.190 120.362 120.200 -0.046 0.000 2.351 107 E HA 0.340 4.690 4.350 0.001 0.000 0.266 107 E C 1.259 177.830 176.600 -0.048 0.000 1.031 107 E CA -0.326 56.043 56.400 -0.052 0.000 0.911 107 E CB 0.357 30.029 29.700 -0.047 0.000 0.986 107 E HN 0.373 nan 8.360 nan 0.000 0.446 108 I N 3.302 123.841 120.570 -0.051 0.000 2.186 108 I HA 0.060 4.230 4.170 0.001 0.000 0.228 108 I C 1.348 177.441 176.117 -0.040 0.000 1.062 108 I CA 1.252 62.525 61.300 -0.046 0.000 1.347 108 I CB -0.189 37.784 38.000 -0.045 0.000 1.122 108 I HN 0.582 nan 8.210 nan 0.000 0.402 109 G N -0.473 108.305 108.800 -0.037 0.000 3.022 109 G HA2 0.649 4.609 3.960 0.001 0.000 0.284 109 G HA3 0.649 4.609 3.960 0.001 0.000 0.284 109 G C -1.296 173.586 174.900 -0.030 0.000 1.375 109 G CA -0.712 44.371 45.100 -0.028 0.000 0.902 109 G HN 0.038 nan 8.290 nan 0.000 0.538 110 R N -0.713 119.774 120.500 -0.022 0.000 2.803 110 R HA 0.710 5.051 4.340 0.001 0.000 0.276 110 R C -0.069 176.220 176.300 -0.019 0.000 0.978 110 R CA -0.635 55.452 56.100 -0.023 0.000 0.939 110 R CB 1.674 31.962 30.300 -0.021 0.000 1.179 110 R HN 0.730 nan 8.270 nan 0.000 0.472 111 G N -0.487 108.301 108.800 -0.020 0.000 2.795 111 G HA2 0.443 4.404 3.960 0.001 0.000 0.267 111 G HA3 0.443 4.404 3.960 0.001 0.000 0.267 111 G C 0.541 175.396 174.900 -0.075 0.000 1.362 111 G CA -0.076 45.007 45.100 -0.029 0.000 1.048 111 G HN 0.529 nan 8.290 nan 0.000 0.547 112 A N -1.492 121.235 122.820 -0.155 0.000 1.898 112 A HA 0.109 4.429 4.320 0.001 0.000 0.216 112 A C 1.244 178.597 177.584 -0.385 0.000 1.181 112 A CA 1.534 53.349 52.037 -0.368 0.000 0.620 112 A CB -0.358 18.288 19.000 -0.590 0.000 0.819 112 A HN 0.585 nan 8.150 nan 0.000 0.442 113 Y N -1.878 118.430 120.300 0.012 0.000 2.779 113 Y HA 0.462 5.013 4.550 0.001 0.000 0.251 113 Y C 0.826 176.725 175.900 -0.002 0.000 1.145 113 Y CA -0.582 57.523 58.100 0.008 0.000 1.201 113 Y CB 0.106 38.577 38.460 0.017 0.000 1.281 113 Y HN 0.324 nan 8.280 nan 0.000 0.563 114 G N -0.588 108.268 108.800 0.093 0.000 2.949 114 G HA2 0.596 4.557 3.960 0.001 0.000 0.285 114 G HA3 0.596 4.557 3.960 0.001 0.000 0.285 114 G C -1.322 173.573 174.900 -0.008 0.000 1.395 114 G CA -0.935 44.187 45.100 0.036 0.000 0.901 114 G HN -0.042 nan 8.290 nan 0.000 0.519 115 S N -1.597 114.076 115.700 -0.046 0.000 2.537 115 S HA 0.658 5.128 4.470 0.001 0.000 0.271 115 S C -1.454 173.089 174.600 -0.096 0.000 1.148 115 S CA -0.507 57.653 58.200 -0.066 0.000 0.868 115 S CB 1.694 64.848 63.200 -0.077 0.000 1.115 115 S HN 1.041 nan 8.310 nan 0.000 0.461 116 V N 3.997 123.860 119.914 -0.084 0.000 2.735 116 V HA 0.674 4.795 4.120 0.001 0.000 0.310 116 V C -0.407 175.630 176.094 -0.094 0.000 1.061 116 V CA -0.828 61.418 62.300 -0.090 0.000 0.913 116 V CB 1.950 33.737 31.823 -0.060 0.000 1.005 116 V HN 0.920 nan 8.190 nan 0.000 0.428 117 N N 1.956 120.594 118.700 -0.104 0.000 2.287 117 N HA 0.297 5.038 4.740 0.001 0.000 0.289 117 N C -1.243 174.224 175.510 -0.072 0.000 1.066 117 N CA -0.795 52.197 53.050 -0.097 0.000 0.841 117 N CB 3.021 41.425 38.487 -0.139 0.000 1.599 117 N HN 0.626 nan 8.380 nan 0.000 0.476 118 K N 2.997 123.362 120.400 -0.058 0.000 2.368 118 K HA 0.325 4.646 4.320 0.001 0.000 0.282 118 K C -0.530 176.045 176.600 -0.041 0.000 1.035 118 K CA 0.437 56.695 56.287 -0.048 0.000 0.973 118 K CB 0.606 33.079 32.500 -0.046 0.000 0.957 118 K HN 0.517 nan 8.250 nan 0.000 0.474 119 M N 2.595 122.175 119.600 -0.034 0.000 2.716 119 M HA 0.366 4.847 4.480 0.001 0.000 0.278 119 M C -1.403 174.877 176.300 -0.033 0.000 1.281 119 M CA -1.236 54.057 55.300 -0.012 0.000 0.814 119 M CB 2.024 34.647 32.600 0.038 0.000 1.719 119 M HN 0.337 nan 8.290 nan 0.000 0.457 120 V N 0.569 120.466 119.914 -0.028 0.000 2.577 120 V HA 0.388 4.509 4.120 0.001 0.000 0.303 120 V C -1.418 174.638 176.094 -0.064 0.000 1.042 120 V CA -0.375 61.886 62.300 -0.065 0.000 0.872 120 V CB 1.704 33.480 31.823 -0.078 0.000 0.998 120 V HN 0.867 nan 8.190 nan 0.000 0.423 121 H N 5.540 124.485 119.070 -0.208 0.000 3.160 121 H HA 0.303 4.860 4.556 0.001 0.000 0.257 121 H C 1.202 176.372 175.328 -0.264 0.000 1.140 121 H CA 0.564 56.456 56.048 -0.260 0.000 1.492 121 H CB 0.797 30.314 29.762 -0.407 0.000 1.529 121 H HN 0.723 nan 8.280 nan 0.000 0.490 122 K N 4.587 124.714 120.400 -0.455 0.000 2.209 122 K HA -0.055 4.266 4.320 0.001 0.000 0.204 122 K C -0.917 175.433 176.600 -0.417 0.000 1.048 122 K CA 0.835 56.916 56.287 -0.342 0.000 0.940 122 K CB -0.490 31.869 32.500 -0.235 0.000 0.729 122 K HN 0.520 nan 8.250 nan 0.000 0.451 123 P HA -0.106 nan 4.420 nan 0.000 0.228 123 P C 0.698 177.701 177.300 -0.495 0.000 1.151 123 P CA 1.290 64.029 63.100 -0.601 0.000 0.770 123 P CB 0.220 31.380 31.700 -0.901 0.000 0.786 124 S N -4.021 111.423 115.700 -0.426 0.000 2.769 124 S HA 0.357 4.828 4.470 0.001 0.000 0.258 124 S C 1.176 175.684 174.600 -0.155 0.000 1.080 124 S CA 0.284 58.330 58.200 -0.256 0.000 0.943 124 S CB -0.479 62.542 63.200 -0.297 0.000 0.893 124 S HN 0.187 nan 8.310 nan 0.000 0.490 125 G N 1.745 110.442 108.800 -0.172 0.000 2.502 125 G HA2 -0.116 3.844 3.960 0.001 0.000 0.273 125 G HA3 -0.116 3.844 3.960 0.001 0.000 0.273 125 G C -0.536 174.285 174.900 -0.131 0.000 1.021 125 G CA 0.132 45.156 45.100 -0.126 0.000 1.333 125 G HN 0.695 nan 8.290 nan 0.000 0.508 126 Q N 1.455 121.159 119.800 -0.160 0.000 2.394 126 Q HA 0.573 4.914 4.340 0.001 0.000 0.261 126 Q C 0.635 176.517 176.000 -0.196 0.000 1.023 126 Q CA -1.050 54.626 55.803 -0.212 0.000 0.720 126 Q CB 0.530 29.070 28.738 -0.329 0.000 1.241 126 Q HN 0.472 nan 8.270 nan 0.000 0.483 127 I N 3.761 124.240 120.570 -0.152 0.000 2.938 127 I HA 0.355 4.526 4.170 0.001 0.000 0.285 127 I C 0.552 176.581 176.117 -0.146 0.000 1.182 127 I CA 0.013 61.242 61.300 -0.117 0.000 1.388 127 I CB -0.360 37.592 38.000 -0.080 0.000 1.390 127 I HN 0.920 nan 8.210 nan 0.000 0.600 128 M N 1.978 121.519 119.600 -0.099 0.000 2.724 128 M HA 0.656 5.137 4.480 0.001 0.000 0.280 128 M C -1.648 174.630 176.300 -0.037 0.000 1.090 128 M CA -0.862 54.394 55.300 -0.074 0.000 0.838 128 M CB 1.822 34.332 32.600 -0.149 0.000 1.729 128 M HN 0.497 nan 8.290 nan 0.000 0.530 129 A N 1.847 124.657 122.820 -0.015 0.000 2.320 129 A HA 0.712 5.033 4.320 0.001 0.000 0.287 129 A C -0.572 177.000 177.584 -0.020 0.000 1.181 129 A CA -0.649 51.369 52.037 -0.032 0.000 0.831 129 A CB 0.708 19.682 19.000 -0.044 0.000 1.102 129 A HN 0.695 nan 8.150 nan 0.000 0.513 130 V N 4.344 124.233 119.914 -0.041 0.000 2.326 130 V HA 0.259 4.380 4.120 0.001 0.000 0.281 130 V C 0.369 176.395 176.094 -0.113 0.000 1.015 130 V CA -0.589 61.689 62.300 -0.037 0.000 0.823 130 V CB 1.042 32.842 31.823 -0.038 0.000 1.009 130 V HN 0.978 nan 8.190 nan 0.000 0.436 131 K N 4.468 124.821 120.400 -0.077 0.000 2.126 131 K HA 0.660 4.981 4.320 0.001 0.000 0.257 131 K C -0.363 176.135 176.600 -0.169 0.000 1.007 131 K CA -0.679 55.545 56.287 -0.105 0.000 0.928 131 K CB 0.910 33.382 32.500 -0.045 0.000 1.013 131 K HN 0.569 nan 8.250 nan 0.000 0.473 132 R N 3.762 124.147 120.500 -0.192 0.000 2.569 132 R HA 0.324 4.665 4.340 0.001 0.000 0.293 132 R C -1.105 175.112 176.300 -0.139 0.000 1.186 132 R CA -0.390 55.552 56.100 -0.264 0.000 0.956 132 R CB 0.884 30.885 30.300 -0.499 0.000 1.196 132 R HN 0.541 nan 8.270 nan 0.000 0.444 133 I N 1.594 122.113 120.570 -0.085 0.000 2.389 133 I HA 0.461 4.632 4.170 0.001 0.000 0.288 133 I C 0.079 176.195 176.117 -0.002 0.000 0.999 133 I CA -0.944 60.346 61.300 -0.017 0.000 1.129 133 I CB 1.665 39.681 38.000 0.026 0.000 1.288 133 I HN 0.434 nan 8.210 nan 0.000 0.444 134 R N 4.865 125.380 120.500 0.024 0.000 2.490 134 R HA 0.524 4.865 4.340 0.001 0.000 0.280 134 R C -0.697 175.649 176.300 0.077 0.000 1.077 134 R CA 0.096 56.232 56.100 0.061 0.000 1.065 134 R CB 0.831 31.163 30.300 0.053 0.000 1.003 134 R HN 0.919 nan 8.270 nan 0.000 0.470 135 S N 1.565 117.344 115.700 0.131 0.000 2.548 135 S HA 0.151 4.622 4.470 0.001 0.000 0.278 135 S C 0.022 174.705 174.600 0.137 0.000 1.150 135 S CA -0.976 57.302 58.200 0.131 0.000 0.907 135 S CB 1.771 65.084 63.200 0.187 0.000 1.108 135 S HN 0.598 nan 8.310 nan 0.000 0.459 136 T N 1.239 115.835 114.554 0.071 0.000 2.867 136 T HA -0.020 4.331 4.350 0.001 0.000 0.268 136 T C 1.111 175.823 174.700 0.021 0.000 1.057 136 T CA 1.155 63.281 62.100 0.043 0.000 1.136 136 T CB -0.655 68.223 68.868 0.016 0.000 0.874 136 T HN 1.239 nan 8.240 nan 0.000 0.466 137 V N 3.567 123.493 119.914 0.019 0.000 2.982 137 V HA -0.081 4.040 4.120 0.001 0.000 0.290 137 V C 0.689 176.710 176.094 -0.121 0.000 1.233 137 V CA -1.019 61.258 62.300 -0.037 0.000 1.336 137 V CB -0.768 31.044 31.823 -0.020 0.000 0.813 137 V HN 0.495 nan 8.190 nan 0.000 0.460 138 D N 3.145 123.481 120.400 -0.106 0.000 2.314 138 D HA -0.017 4.624 4.640 0.001 0.000 0.252 138 D C 0.824 177.011 176.300 -0.187 0.000 1.295 138 D CA 0.231 54.161 54.000 -0.117 0.000 0.995 138 D CB 1.107 41.863 40.800 -0.075 0.000 1.125 138 D HN 0.760 nan 8.370 nan 0.000 0.537 139 E N -0.634 119.476 120.200 -0.150 0.000 2.170 139 E HA -0.131 4.219 4.350 0.001 0.000 0.191 139 E C 1.940 178.460 176.600 -0.133 0.000 0.981 139 E CA 0.037 56.337 56.400 -0.167 0.000 0.830 139 E CB 0.136 29.770 29.700 -0.111 0.000 0.775 139 E HN 0.314 nan 8.360 nan 0.000 0.470 140 K N 1.576 121.918 120.400 -0.096 0.000 2.001 140 K HA -0.261 4.059 4.320 0.001 0.000 0.214 140 K C 1.827 178.375 176.600 -0.086 0.000 1.050 140 K CA 2.012 58.255 56.287 -0.072 0.000 0.934 140 K CB -0.311 32.157 32.500 -0.053 0.000 0.718 140 K HN 0.126 nan 8.250 nan 0.000 0.443 141 E N 0.541 120.681 120.200 -0.100 0.000 2.463 141 E HA -0.187 4.164 4.350 0.001 0.000 0.201 141 E C 1.956 178.468 176.600 -0.147 0.000 1.045 141 E CA 0.976 57.317 56.400 -0.097 0.000 0.872 141 E CB 0.098 29.750 29.700 -0.081 0.000 0.797 141 E HN 0.552 nan 8.360 nan 0.000 0.538 142 Q N -0.381 119.279 119.800 -0.234 0.000 2.297 142 Q HA -0.017 4.324 4.340 0.001 0.000 0.203 142 Q C 1.928 177.858 176.000 -0.117 0.000 0.931 142 Q CA 0.392 56.003 55.803 -0.320 0.000 0.885 142 Q CB -0.085 28.159 28.738 -0.824 0.000 0.991 142 Q HN -0.010 nan 8.270 nan 0.000 0.498 143 K N 0.637 120.987 120.400 -0.084 0.000 2.366 143 K HA -0.158 4.162 4.320 0.001 0.000 0.198 143 K C 2.128 178.722 176.600 -0.010 0.000 1.044 143 K CA 1.026 57.298 56.287 -0.025 0.000 0.973 143 K CB 0.240 32.725 32.500 -0.024 0.000 0.767 143 K HN 0.311 nan 8.250 nan 0.000 0.475 144 Q N 0.899 120.686 119.800 -0.023 0.000 1.956 144 Q HA -0.230 4.111 4.340 0.001 0.000 0.208 144 Q C 1.715 177.723 176.000 0.013 0.000 0.998 144 Q CA 1.800 57.599 55.803 -0.007 0.000 0.855 144 Q CB -0.713 28.016 28.738 -0.014 0.000 0.928 144 Q HN 0.075 nan 8.270 nan 0.000 0.418 145 L N -0.122 121.117 121.223 0.027 0.000 2.021 145 L HA -0.172 4.169 4.340 0.001 0.000 0.215 145 L C 2.586 179.496 176.870 0.068 0.000 1.074 145 L CA 1.684 56.562 54.840 0.063 0.000 0.760 145 L CB -1.527 40.609 42.059 0.129 0.000 0.889 145 L HN 0.388 nan 8.230 nan 0.000 0.433 146 L N -1.680 119.592 121.223 0.082 0.000 2.261 146 L HA -0.225 4.116 4.340 0.001 0.000 0.216 146 L C 2.513 179.412 176.870 0.049 0.000 1.114 146 L CA 1.305 56.194 54.840 0.082 0.000 0.777 146 L CB -0.342 41.771 42.059 0.090 0.000 0.910 146 L HN 0.265 nan 8.230 nan 0.000 0.440 147 M N -1.739 117.881 119.600 0.033 0.000 2.248 147 M HA -0.105 4.376 4.480 0.001 0.000 0.265 147 M C 1.728 178.038 176.300 0.018 0.000 1.079 147 M CA 0.920 56.234 55.300 0.023 0.000 1.150 147 M CB -0.309 32.300 32.600 0.015 0.000 1.366 147 M HN 0.083 nan 8.290 nan 0.000 0.433 148 D N 1.123 121.532 120.400 0.015 0.000 2.156 148 D HA -0.214 4.427 4.640 0.001 0.000 0.190 148 D C 1.809 178.101 176.300 -0.013 0.000 0.998 148 D CA 1.423 55.428 54.000 0.007 0.000 0.842 148 D CB -0.597 40.208 40.800 0.009 0.000 0.974 148 D HN 0.164 nan 8.370 nan 0.000 0.447 149 L N 1.049 122.247 121.223 -0.042 0.000 2.137 149 L HA -0.209 4.132 4.340 0.001 0.000 0.213 149 L C 1.478 178.316 176.870 -0.054 0.000 1.085 149 L CA 1.859 56.633 54.840 -0.110 0.000 0.760 149 L CB -0.451 41.534 42.059 -0.123 0.000 0.893 149 L HN -0.045 nan 8.230 nan 0.000 0.434 150 D N -0.639 119.761 120.400 -0.000 0.000 2.117 150 D HA -0.155 4.486 4.640 0.001 0.000 0.197 150 D C 2.298 178.617 176.300 0.032 0.000 0.987 150 D CA 1.978 55.995 54.000 0.027 0.000 0.829 150 D CB -0.129 40.692 40.800 0.035 0.000 0.961 150 D HN 0.481 nan 8.370 nan 0.000 0.460 151 V N -0.975 118.954 119.914 0.026 0.000 2.759 151 V HA -0.109 4.012 4.120 0.001 0.000 0.256 151 V C 2.250 178.376 176.094 0.052 0.000 1.080 151 V CA 0.912 63.235 62.300 0.037 0.000 1.101 151 V CB -0.578 31.264 31.823 0.031 0.000 0.698 151 V HN -0.028 nan 8.190 nan 0.000 0.477 152 V N 0.088 120.023 119.914 0.036 0.000 2.548 152 V HA -0.087 4.034 4.120 0.001 0.000 0.249 152 V C 2.618 178.761 176.094 0.083 0.000 1.055 152 V CA 2.289 64.623 62.300 0.056 0.000 1.065 152 V CB -0.515 31.288 31.823 -0.033 0.000 0.681 152 V HN 0.447 nan 8.190 nan 0.000 0.462 153 M N -0.703 118.931 119.600 0.057 0.000 2.558 153 M HA 0.029 4.510 4.480 0.001 0.000 0.255 153 M C 1.707 178.072 176.300 0.108 0.000 1.113 153 M CA 0.976 56.334 55.300 0.098 0.000 1.097 153 M CB -0.169 32.489 32.600 0.098 0.000 1.426 153 M HN 0.163 nan 8.290 nan 0.000 0.488 154 R N -0.456 120.101 120.500 0.096 0.000 2.427 154 R HA 0.135 4.476 4.340 0.001 0.000 0.262 154 R C 0.522 176.882 176.300 0.100 0.000 0.943 154 R CA 0.120 56.277 56.100 0.094 0.000 1.081 154 R CB 0.218 30.565 30.300 0.078 0.000 1.166 154 R HN 0.016 nan 8.270 nan 0.000 0.534 155 S N -0.326 115.447 115.700 0.122 0.000 2.624 155 S HA 0.015 4.486 4.470 0.001 0.000 0.246 155 S C 0.205 174.891 174.600 0.144 0.000 1.072 155 S CA -0.389 57.905 58.200 0.157 0.000 1.045 155 S CB 0.735 64.060 63.200 0.209 0.000 0.851 155 S HN 0.245 nan 8.310 nan 0.000 0.480 156 S N 1.448 117.216 115.700 0.112 0.000 3.864 156 S HA 0.095 4.566 4.470 0.001 0.000 0.202 156 S C 0.503 175.140 174.600 0.062 0.000 1.402 156 S CA -0.168 58.081 58.200 0.081 0.000 1.072 156 S CB -0.274 62.966 63.200 0.066 0.000 1.383 156 S HN 0.542 nan 8.310 nan 0.000 0.458 157 D N 0.358 120.797 120.400 0.066 0.000 2.461 157 D HA 0.018 4.659 4.640 0.001 0.000 0.266 157 D C 0.442 176.768 176.300 0.044 0.000 1.085 157 D CA -0.233 53.815 54.000 0.079 0.000 0.887 157 D CB 0.113 40.992 40.800 0.131 0.000 1.309 157 D HN 0.501 nan 8.370 nan 0.000 0.498 158 C N 2.411 121.656 119.300 -0.093 0.000 2.663 158 C HA 0.384 4.845 4.460 0.001 0.000 0.398 158 C C -1.613 173.361 174.990 -0.027 0.000 1.356 158 C CA -1.128 57.766 59.018 -0.208 0.000 1.629 158 C CB 0.099 27.322 27.740 -0.862 0.000 2.402 158 C HN 0.247 nan 8.230 nan 0.000 0.598 159 P HA 0.144 nan 4.420 nan 0.000 0.255 159 P C -0.420 176.880 177.300 0.000 0.000 1.427 159 P CA 0.767 63.901 63.100 0.056 0.000 0.863 159 P CB -0.346 31.377 31.700 0.038 0.000 1.444 160 Y N -0.489 119.777 120.300 -0.056 0.000 2.527 160 Y HA 0.246 4.797 4.550 0.001 0.000 0.247 160 Y C 0.766 176.665 175.900 -0.001 0.000 1.138 160 Y CA -0.853 57.229 58.100 -0.031 0.000 1.228 160 Y CB 0.553 38.989 38.460 -0.040 0.000 1.252 160 Y HN -0.095 nan 8.280 nan 0.000 0.531 161 I N -2.322 118.325 120.570 0.127 0.000 2.785 161 I HA 0.530 4.701 4.170 0.001 0.000 0.302 161 I C -0.301 175.926 176.117 0.184 0.000 1.069 161 I CA -2.148 59.282 61.300 0.216 0.000 1.045 161 I CB 0.961 39.060 38.000 0.165 0.000 1.236 161 I HN -0.182 nan 8.210 nan 0.000 0.429 162 V N 1.562 121.586 119.914 0.184 0.000 2.439 162 V HA 0.297 4.417 4.120 0.001 0.000 0.271 162 V C 0.523 176.484 176.094 -0.222 0.000 1.040 162 V CA -0.477 61.766 62.300 -0.094 0.000 1.002 162 V CB 0.193 31.848 31.823 -0.281 0.000 1.000 162 V HN 1.020 nan 8.190 nan 0.000 0.477 163 Q N 3.435 123.109 119.800 -0.211 0.000 2.398 163 Q HA 0.072 4.413 4.340 0.001 0.000 0.329 163 Q C -1.019 174.666 176.000 -0.526 0.000 1.079 163 Q CA 0.382 56.007 55.803 -0.296 0.000 1.041 163 Q CB 0.095 28.595 28.738 -0.397 0.000 1.084 163 Q HN 0.761 nan 8.270 nan 0.000 0.386 164 F N 3.421 123.202 119.950 -0.280 0.000 2.379 164 F HA 0.200 4.728 4.527 0.001 0.000 0.332 164 F C 0.055 175.663 175.800 -0.320 0.000 1.096 164 F CA -0.299 57.561 58.000 -0.233 0.000 1.105 164 F CB 0.741 39.693 39.000 -0.080 0.000 1.189 164 F HN 0.615 nan 8.300 nan 0.000 0.515 165 Y N 0.516 120.905 120.300 0.149 0.000 2.535 165 Y HA 0.491 5.041 4.550 0.001 0.000 0.264 165 Y C 1.075 177.018 175.900 0.071 0.000 1.087 165 Y CA 0.118 58.252 58.100 0.057 0.000 1.285 165 Y CB 0.515 38.939 38.460 -0.059 0.000 1.200 165 Y HN 0.614 nan 8.280 nan 0.000 0.514 166 G N -0.658 108.310 108.800 0.281 0.000 2.328 166 G HA2 0.608 4.569 3.960 0.001 0.000 0.295 166 G HA3 0.608 4.569 3.960 0.001 0.000 0.295 166 G C -1.995 173.115 174.900 0.349 0.000 1.413 166 G CA -0.196 45.078 45.100 0.289 0.000 0.817 166 G HN 0.283 nan 8.290 nan 0.000 0.546 167 A N -2.012 121.059 122.820 0.419 0.000 2.604 167 A HA 1.139 5.459 4.320 0.001 0.000 0.295 167 A C -0.693 177.065 177.584 0.290 0.000 1.067 167 A CA 0.262 52.517 52.037 0.362 0.000 0.683 167 A CB 0.913 20.051 19.000 0.229 0.000 1.281 167 A HN 2.567 nan 8.150 nan 0.000 0.407 168 L N 0.226 121.549 121.223 0.168 0.000 2.350 168 L HA 0.985 5.326 4.340 0.001 0.000 0.260 168 L C -1.154 175.693 176.870 -0.038 0.000 1.015 168 L CA -0.845 53.959 54.840 -0.061 0.000 0.821 168 L CB 1.114 42.940 42.059 -0.389 0.000 1.370 168 L HN 0.833 nan 8.230 nan 0.000 0.416 169 F N 1.218 121.136 119.950 -0.054 0.000 2.469 169 F HA 0.875 5.403 4.527 0.001 0.000 0.332 169 F C 0.500 176.252 175.800 -0.079 0.000 1.103 169 F CA -0.438 57.553 58.000 -0.014 0.000 0.979 169 F CB 1.970 40.973 39.000 0.006 0.000 1.137 169 F HN 0.714 nan 8.300 nan 0.000 0.463 170 R N 2.335 122.925 120.500 0.150 0.000 2.531 170 R HA 0.395 4.736 4.340 0.001 0.000 0.293 170 R C -1.409 174.986 176.300 0.159 0.000 1.124 170 R CA -0.860 55.273 56.100 0.056 0.000 0.945 170 R CB 1.135 31.355 30.300 -0.133 0.000 1.195 170 R HN 0.362 nan 8.270 nan 0.000 0.433 171 E N 2.599 122.884 120.200 0.142 0.000 2.757 171 E HA 0.089 4.440 4.350 0.001 0.000 0.238 171 E C 0.035 176.709 176.600 0.123 0.000 1.057 171 E CA 1.035 57.519 56.400 0.140 0.000 0.952 171 E CB 0.566 30.313 29.700 0.078 0.000 0.934 171 E HN 0.783 nan 8.360 nan 0.000 0.518 172 G N 4.752 113.641 108.800 0.148 0.000 4.855 172 G HA2 0.153 4.114 3.960 0.001 0.000 0.275 172 G HA3 0.153 4.114 3.960 0.001 0.000 0.275 172 G C -0.884 174.152 174.900 0.227 0.000 1.282 172 G CA -0.621 44.609 45.100 0.216 0.000 0.930 172 G HN 0.417 nan 8.290 nan 0.000 0.575 173 D N 0.059 120.574 120.400 0.192 0.000 2.252 173 D HA 0.284 4.925 4.640 0.001 0.000 0.245 173 D C -0.515 175.697 176.300 -0.147 0.000 1.009 173 D CA -0.456 53.606 54.000 0.103 0.000 0.870 173 D CB 2.630 43.537 40.800 0.178 0.000 1.251 173 D HN 0.090 nan 8.370 nan 0.000 0.460 174 C N 2.345 121.447 119.300 -0.329 0.000 2.285 174 C HA 0.325 4.786 4.460 0.001 0.000 0.335 174 C C -0.689 174.228 174.990 -0.122 0.000 1.267 174 C CA -0.683 57.959 59.018 -0.628 0.000 1.762 174 C CB -1.108 26.291 27.740 -0.568 0.000 2.365 174 C HN 0.558 nan 8.230 nan 0.000 0.527 175 W N 7.494 128.627 121.300 -0.279 0.000 2.253 175 W HA 0.513 5.174 4.660 0.001 0.000 0.348 175 W C -0.019 176.509 176.519 0.015 0.000 0.920 175 W CA -0.707 56.593 57.345 -0.074 0.000 1.518 175 W CB 0.065 29.525 29.460 -0.000 0.000 1.446 175 W HN 0.478 nan 8.180 nan 0.000 0.361 176 I N 3.132 123.789 120.570 0.145 0.000 2.441 176 I HA 0.207 4.378 4.170 0.001 0.000 0.287 176 I C 0.051 176.274 176.117 0.177 0.000 1.049 176 I CA -0.144 61.258 61.300 0.170 0.000 1.381 176 I CB 0.603 38.676 38.000 0.122 0.000 1.409 176 I HN 0.096 nan 8.210 nan 0.000 0.523 177 C N 7.651 127.089 119.300 0.229 0.000 2.364 177 C HA 0.681 5.141 4.460 0.001 0.000 0.324 177 C C 0.068 175.174 174.990 0.193 0.000 1.234 177 C CA -0.732 58.395 59.018 0.182 0.000 1.417 177 C CB 0.250 28.086 27.740 0.159 0.000 2.101 177 C HN 0.743 nan 8.230 nan 0.000 0.466 178 M N 1.522 121.188 119.600 0.111 0.000 2.719 178 M HA 0.605 5.085 4.480 0.001 0.000 0.291 178 M C -0.535 175.890 176.300 0.207 0.000 1.264 178 M CA -0.666 54.612 55.300 -0.037 0.000 0.811 178 M CB 1.153 33.536 32.600 -0.362 0.000 1.756 178 M HN 0.675 nan 8.290 nan 0.000 0.464 179 E N 1.260 121.511 120.200 0.084 0.000 2.360 179 E HA 0.348 4.698 4.350 0.001 0.000 0.269 179 E C -1.133 175.510 176.600 0.072 0.000 1.022 179 E CA -0.716 55.862 56.400 0.297 0.000 0.887 179 E CB 1.176 30.936 29.700 0.100 0.000 0.990 179 E HN 0.589 nan 8.360 nan 0.000 0.426 180 L N 4.435 125.692 121.223 0.056 0.000 2.433 180 L HA 0.137 4.478 4.340 0.001 0.000 0.275 180 L C -0.550 176.309 176.870 -0.018 0.000 1.128 180 L CA 0.154 54.992 54.840 -0.005 0.000 0.875 180 L CB 0.430 42.476 42.059 -0.021 0.000 1.171 180 L HN 0.645 nan 8.230 nan 0.000 0.463 181 M N 2.955 122.533 119.600 -0.036 0.000 2.342 181 M HA 0.237 4.718 4.480 0.001 0.000 0.332 181 M C 1.582 177.853 176.300 -0.049 0.000 1.166 181 M CA -0.060 55.213 55.300 -0.045 0.000 1.086 181 M CB 1.172 33.741 32.600 -0.051 0.000 1.541 181 M HN 0.657 nan 8.290 nan 0.000 0.462 182 S N 0.497 116.163 115.700 -0.057 0.000 2.370 182 S HA -0.071 4.400 4.470 0.001 0.000 0.226 182 S C 0.949 175.517 174.600 -0.053 0.000 1.033 182 S CA 1.533 59.701 58.200 -0.054 0.000 1.011 182 S CB 0.023 63.193 63.200 -0.051 0.000 0.852 182 S HN 0.872 nan 8.310 nan 0.000 0.457 183 T N -0.896 113.617 114.554 -0.067 0.000 2.672 183 T HA 0.271 4.622 4.350 0.001 0.000 0.302 183 T C -1.076 173.583 174.700 -0.068 0.000 1.863 183 T CA -0.170 61.901 62.100 -0.048 0.000 0.979 183 T CB 0.589 69.445 68.868 -0.021 0.000 1.905 183 T HN 0.150 nan 8.240 nan 0.000 0.507 184 S N 0.135 115.832 115.700 -0.004 0.000 2.600 184 S HA 0.483 4.953 4.470 0.001 0.000 0.265 184 S C 0.698 175.327 174.600 0.049 0.000 1.325 184 S CA -0.152 58.081 58.200 0.055 0.000 1.002 184 S CB 0.177 63.442 63.200 0.107 0.000 0.921 184 S HN 0.515 nan 8.310 nan 0.000 0.554 185 F N 0.735 120.783 119.950 0.163 0.000 2.743 185 F HA 0.125 4.653 4.527 0.001 0.000 0.297 185 F C 2.232 178.268 175.800 0.393 0.000 1.131 185 F CA 0.637 58.779 58.000 0.238 0.000 1.426 185 F CB 0.022 39.097 39.000 0.126 0.000 1.116 185 F HN 0.792 nan 8.300 nan 0.000 0.583 186 D N 0.225 120.917 120.400 0.486 0.000 2.277 186 D HA -0.137 4.504 4.640 0.001 0.000 0.208 186 D C 1.603 178.035 176.300 0.221 0.000 0.962 186 D CA 1.043 55.347 54.000 0.506 0.000 0.865 186 D CB -0.196 40.851 40.800 0.411 0.000 0.939 186 D HN 0.235 nan 8.370 nan 0.000 0.510 187 K N -0.905 119.608 120.400 0.190 0.000 2.167 187 K HA 0.013 4.333 4.320 0.001 0.000 0.203 187 K C 1.940 178.612 176.600 0.120 0.000 1.052 187 K CA 0.362 56.700 56.287 0.085 0.000 0.956 187 K CB -0.093 32.433 32.500 0.043 0.000 0.735 187 K HN 0.049 nan 8.250 nan 0.000 0.451 188 F N 0.690 120.693 119.950 0.088 0.000 2.098 188 F HA -0.235 4.293 4.527 0.001 0.000 0.294 188 F C 2.298 178.278 175.800 0.299 0.000 1.107 188 F CA 1.447 59.535 58.000 0.148 0.000 1.234 188 F CB -0.262 38.785 39.000 0.077 0.000 1.002 188 F HN 0.089 nan 8.300 nan 0.000 0.472 189 Y N 0.096 120.719 120.300 0.540 0.000 2.352 189 Y HA -0.052 4.498 4.550 0.001 0.000 0.292 189 Y C 1.896 178.069 175.900 0.455 0.000 1.136 189 Y CA 1.259 59.674 58.100 0.525 0.000 1.227 189 Y CB -0.971 37.739 38.460 0.417 0.000 0.991 189 Y HN -0.059 nan 8.280 nan 0.000 0.545 190 K N -0.717 119.453 120.400 -0.382 0.000 2.217 190 K HA -0.129 4.192 4.320 0.001 0.000 0.202 190 K C 1.703 178.300 176.600 -0.006 0.000 1.051 190 K CA 1.122 57.189 56.287 -0.367 0.000 0.952 190 K CB -0.372 31.887 32.500 -0.402 0.000 0.736 190 K HN 0.387 nan 8.250 nan 0.000 0.453 191 Y N 1.579 121.814 120.300 -0.109 0.000 2.114 191 Y HA -0.234 4.316 4.550 0.001 0.000 0.284 191 Y C 1.982 177.828 175.900 -0.089 0.000 1.119 191 Y CA 0.998 59.023 58.100 -0.126 0.000 1.108 191 Y CB -0.662 37.659 38.460 -0.232 0.000 0.995 191 Y HN -0.285 nan 8.280 nan 0.000 0.491 192 V N 0.048 119.890 119.914 -0.119 0.000 2.257 192 V HA -0.443 3.677 4.120 0.001 0.000 0.257 192 V C 2.128 178.062 176.094 -0.267 0.000 1.077 192 V CA 2.613 64.784 62.300 -0.216 0.000 1.063 192 V CB -1.318 30.503 31.823 -0.003 0.000 0.664 192 V HN 0.519 nan 8.190 nan 0.000 0.450 193 Y N 0.835 121.126 120.300 -0.015 0.000 2.206 193 Y HA -0.081 4.469 4.550 0.001 0.000 0.292 193 Y C 2.494 178.373 175.900 -0.035 0.000 1.123 193 Y CA 1.437 59.548 58.100 0.019 0.000 1.142 193 Y CB -0.196 38.341 38.460 0.128 0.000 1.006 193 Y HN 0.417 nan 8.280 nan 0.000 0.518 194 S N -1.883 113.858 115.700 0.068 0.000 2.601 194 S HA 0.330 4.801 4.470 0.001 0.000 0.244 194 S C 0.471 175.043 174.600 -0.047 0.000 1.001 194 S CA -0.078 58.134 58.200 0.020 0.000 0.984 194 S CB 0.057 63.287 63.200 0.050 0.000 0.842 194 S HN 0.082 nan 8.310 nan 0.000 0.474 195 V N -0.189 119.631 119.914 -0.158 0.000 3.279 195 V HA 0.257 4.378 4.120 0.001 0.000 0.213 195 V C 1.528 177.434 176.094 -0.314 0.000 1.335 195 V CA 0.069 62.245 62.300 -0.206 0.000 1.317 195 V CB -0.269 31.440 31.823 -0.190 0.000 1.209 195 V HN 0.367 nan 8.190 nan 0.000 0.525 196 L N 0.635 121.542 121.223 -0.527 0.000 2.456 196 L HA 0.088 4.429 4.340 0.001 0.000 0.224 196 L C 0.687 177.404 176.870 -0.255 0.000 1.148 196 L CA 1.222 55.808 54.840 -0.422 0.000 0.825 196 L CB -1.040 40.699 42.059 -0.532 0.000 0.937 196 L HN 0.398 nan 8.230 nan 0.000 0.450 197 D N 0.112 120.388 120.400 -0.208 0.000 2.713 197 D HA -0.237 4.404 4.640 0.001 0.000 0.231 197 D C 0.398 176.592 176.300 -0.176 0.000 1.173 197 D CA 0.846 54.764 54.000 -0.137 0.000 0.628 197 D CB -0.449 40.305 40.800 -0.077 0.000 1.033 197 D HN 0.374 nan 8.370 nan 0.000 0.419 198 D N -1.416 118.816 120.400 -0.280 0.000 2.577 198 D HA 0.714 5.355 4.640 0.001 0.000 0.248 198 D C -0.277 175.675 176.300 -0.581 0.000 1.181 198 D CA -0.030 53.790 54.000 -0.301 0.000 1.083 198 D CB 1.359 42.021 40.800 -0.230 0.000 1.198 198 D HN -0.000 nan 8.370 nan 0.000 0.626 199 V N -1.900 117.724 119.914 -0.483 0.000 3.204 199 V HA 0.506 4.627 4.120 0.001 0.000 0.298 199 V C -0.761 175.274 176.094 -0.098 0.000 1.328 199 V CA -0.980 61.008 62.300 -0.521 0.000 1.035 199 V CB 1.268 32.993 31.823 -0.163 0.000 1.095 199 V HN 0.442 nan 8.190 nan 0.000 0.442 200 I N 3.737 124.383 120.570 0.127 0.000 2.396 200 I HA 0.410 4.581 4.170 0.001 0.000 0.289 200 I C -2.080 174.022 176.117 -0.024 0.000 1.056 200 I CA -1.590 59.803 61.300 0.155 0.000 1.365 200 I CB 1.517 39.677 38.000 0.267 0.000 1.407 200 I HN 0.566 nan 8.210 nan 0.000 0.509 201 P HA -0.033 nan 4.420 nan 0.000 0.267 201 P C 0.389 177.551 177.300 -0.230 0.000 1.200 201 P CA -0.111 62.866 63.100 -0.205 0.000 0.772 201 P CB 0.607 32.125 31.700 -0.304 0.000 0.855 202 E N 2.234 122.320 120.200 -0.189 0.000 2.274 202 E HA -0.180 4.171 4.350 0.001 0.000 0.194 202 E C 1.278 177.672 176.600 -0.342 0.000 0.996 202 E CA 0.669 56.907 56.400 -0.269 0.000 0.840 202 E CB 0.113 29.710 29.700 -0.172 0.000 0.772 202 E HN 0.581 nan 8.360 nan 0.000 0.491 203 E N 0.549 120.616 120.200 -0.223 0.000 2.204 203 E HA -0.173 4.178 4.350 0.001 0.000 0.194 203 E C 2.046 178.385 176.600 -0.435 0.000 0.989 203 E CA 0.619 56.865 56.400 -0.256 0.000 0.824 203 E CB -0.132 29.581 29.700 0.022 0.000 0.756 203 E HN 0.295 nan 8.360 nan 0.000 0.477 204 I N 1.429 121.771 120.570 -0.380 0.000 2.193 204 I HA -0.201 3.970 4.170 0.001 0.000 0.240 204 I C 2.659 178.551 176.117 -0.375 0.000 1.084 204 I CA 0.847 61.929 61.300 -0.363 0.000 1.365 204 I CB -0.748 36.981 38.000 -0.451 0.000 1.064 204 I HN 0.191 nan 8.210 nan 0.000 0.410 205 L N 0.809 121.803 121.223 -0.381 0.000 2.034 205 L HA -0.242 4.098 4.340 0.001 0.000 0.217 205 L C 2.704 179.322 176.870 -0.420 0.000 1.077 205 L CA 1.941 56.541 54.840 -0.400 0.000 0.769 205 L CB -1.356 40.402 42.059 -0.502 0.000 0.890 205 L HN 0.331 nan 8.230 nan 0.000 0.435 206 G N -0.360 108.053 108.800 -0.644 0.000 2.553 206 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 206 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 206 G C 1.646 176.117 174.900 -0.716 0.000 1.195 206 G CA 0.717 45.175 45.100 -1.071 0.000 0.779 206 G HN 0.154 nan 8.290 nan 0.000 0.577 207 K N 0.022 120.101 120.400 -0.534 0.000 2.365 207 K HA 0.154 4.475 4.320 0.001 0.000 0.199 207 K C 2.376 178.850 176.600 -0.209 0.000 1.045 207 K CA 0.202 56.330 56.287 -0.265 0.000 0.962 207 K CB -0.231 32.171 32.500 -0.163 0.000 0.759 207 K HN 0.417 nan 8.250 nan 0.000 0.469 208 I N 0.691 121.086 120.570 -0.291 0.000 2.094 208 I HA -0.282 3.889 4.170 0.001 0.000 0.234 208 I C 1.972 177.948 176.117 -0.235 0.000 1.063 208 I CA 1.506 62.619 61.300 -0.313 0.000 1.328 208 I CB -0.461 37.242 38.000 -0.495 0.000 1.058 208 I HN 0.105 nan 8.210 nan 0.000 0.400 209 T N 1.305 115.712 114.554 -0.245 0.000 2.685 209 T HA -0.268 4.083 4.350 0.001 0.000 0.268 209 T C 1.796 176.374 174.700 -0.203 0.000 1.034 209 T CA 1.714 63.689 62.100 -0.208 0.000 1.149 209 T CB -0.588 68.186 68.868 -0.157 0.000 0.860 209 T HN 0.186 nan 8.240 nan 0.000 0.449 210 L N 1.524 122.612 121.223 -0.225 0.000 1.956 210 L HA -0.100 4.241 4.340 0.001 0.000 0.216 210 L C 2.768 179.594 176.870 -0.073 0.000 1.073 210 L CA 2.254 57.003 54.840 -0.152 0.000 0.762 210 L CB -1.114 40.877 42.059 -0.113 0.000 0.889 210 L HN 0.264 nan 8.230 nan 0.000 0.433 211 A N -1.635 121.228 122.820 0.072 0.000 1.892 211 A HA -0.266 4.055 4.320 0.001 0.000 0.218 211 A C 2.216 179.905 177.584 0.175 0.000 1.188 211 A CA 2.663 54.920 52.037 0.368 0.000 0.631 211 A CB -1.385 17.779 19.000 0.273 0.000 0.822 211 A HN 0.601 nan 8.150 nan 0.000 0.447 212 T N -0.115 114.438 114.554 -0.001 0.000 2.564 212 T HA -0.142 4.208 4.350 0.001 0.000 0.259 212 T C 1.914 176.536 174.700 -0.130 0.000 1.087 212 T CA 1.922 63.981 62.100 -0.068 0.000 1.184 212 T CB -0.912 67.879 68.868 -0.128 0.000 0.864 212 T HN 0.176 nan 8.240 nan 0.000 0.403 213 V N 1.769 121.576 119.914 -0.178 0.000 2.250 213 V HA -0.283 3.838 4.120 0.001 0.000 0.253 213 V C 2.466 178.459 176.094 -0.169 0.000 1.065 213 V CA 2.077 64.232 62.300 -0.242 0.000 1.039 213 V CB -0.684 31.045 31.823 -0.156 0.000 0.647 213 V HN 0.409 nan 8.190 nan 0.000 0.446 214 K N -0.315 119.970 120.400 -0.191 0.000 2.211 214 K HA -0.136 4.185 4.320 0.001 0.000 0.204 214 K C 2.081 178.559 176.600 -0.203 0.000 1.047 214 K CA 1.366 57.500 56.287 -0.254 0.000 0.935 214 K CB -0.276 31.916 32.500 -0.514 0.000 0.728 214 K HN 0.530 nan 8.250 nan 0.000 0.452 215 A N 0.090 122.821 122.820 -0.148 0.000 1.861 215 A HA -0.025 4.295 4.320 0.001 0.000 0.212 215 A C 1.858 179.457 177.584 0.025 0.000 1.199 215 A CA 0.608 52.627 52.037 -0.030 0.000 0.613 215 A CB -0.476 18.557 19.000 0.056 0.000 0.846 215 A HN 0.181 nan 8.150 nan 0.000 0.446 216 L N 1.293 122.520 121.223 0.007 0.000 2.081 216 L HA -0.246 4.095 4.340 0.001 0.000 0.212 216 L C 2.344 179.402 176.870 0.314 0.000 1.080 216 L CA 1.991 56.899 54.840 0.113 0.000 0.754 216 L CB -0.897 41.125 42.059 -0.063 0.000 0.893 216 L HN 0.642 nan 8.230 nan 0.000 0.433 217 N N -0.476 118.397 118.700 0.289 0.000 1.997 217 N HA -0.346 4.395 4.740 0.001 0.000 0.198 217 N C 2.067 177.665 175.510 0.148 0.000 1.063 217 N CA 2.187 55.396 53.050 0.266 0.000 0.860 217 N CB -0.347 38.236 38.487 0.160 0.000 1.063 217 N HN 0.539 nan 8.380 nan 0.000 0.424 218 H N -0.463 118.611 119.070 0.007 0.000 2.466 218 H HA -0.112 4.445 4.556 0.001 0.000 0.297 218 H C 2.052 177.362 175.328 -0.030 0.000 1.113 218 H CA 1.376 57.414 56.048 -0.017 0.000 1.273 218 H CB 0.057 29.800 29.762 -0.031 0.000 1.371 218 H HN 0.217 nan 8.280 nan 0.000 0.528 219 L N 0.463 121.779 121.223 0.154 0.000 2.109 219 L HA -0.069 4.272 4.340 0.001 0.000 0.207 219 L C 2.231 179.124 176.870 0.038 0.000 1.086 219 L CA 1.647 56.517 54.840 0.050 0.000 0.760 219 L CB -0.490 41.549 42.059 -0.034 0.000 0.910 219 L HN 0.189 nan 8.230 nan 0.000 0.437 220 K N -1.014 119.412 120.400 0.043 0.000 2.314 220 K HA -0.007 4.314 4.320 0.001 0.000 0.198 220 K C 1.711 178.287 176.600 -0.040 0.000 1.045 220 K CA 0.675 56.960 56.287 -0.004 0.000 0.988 220 K CB 0.241 32.716 32.500 -0.042 0.000 0.783 220 K HN 0.171 nan 8.250 nan 0.000 0.484 221 E N 0.527 120.689 120.200 -0.062 0.000 2.033 221 E HA 0.021 4.372 4.350 0.001 0.000 0.197 221 E C 1.460 177.982 176.600 -0.131 0.000 0.955 221 E CA 0.804 57.144 56.400 -0.100 0.000 0.855 221 E CB -0.790 28.836 29.700 -0.125 0.000 0.841 221 E HN 0.327 nan 8.360 nan 0.000 0.476 222 N N 0.750 119.295 118.700 -0.258 0.000 2.443 222 N HA -0.092 4.649 4.740 0.001 0.000 0.184 222 N C 1.574 177.030 175.510 -0.089 0.000 1.037 222 N CA 0.726 53.629 53.050 -0.244 0.000 0.896 222 N CB 0.261 38.424 38.487 -0.539 0.000 0.959 222 N HN 0.100 nan 8.380 nan 0.000 0.442 223 L N -0.010 121.186 121.223 -0.045 0.000 2.993 223 L HA 0.180 4.521 4.340 0.001 0.000 0.264 223 L C 0.234 177.111 176.870 0.013 0.000 1.154 223 L CA -0.073 54.778 54.840 0.018 0.000 0.972 223 L CB 0.411 42.508 42.059 0.064 0.000 1.373 223 L HN -0.099 nan 8.230 nan 0.000 0.564 224 K N 0.750 121.145 120.400 -0.007 0.000 2.971 224 K HA -0.201 4.120 4.320 0.001 0.000 0.265 224 K C 0.132 176.742 176.600 0.016 0.000 1.052 224 K CA 0.940 57.224 56.287 -0.005 0.000 0.780 224 K CB -2.075 30.420 32.500 -0.009 0.000 1.214 224 K HN 0.388 nan 8.250 nan 0.000 0.478 225 I N 1.647 122.237 120.570 0.034 0.000 2.441 225 I HA 0.176 4.347 4.170 0.001 0.000 0.287 225 I C 1.185 177.346 176.117 0.073 0.000 1.049 225 I CA -0.547 60.789 61.300 0.061 0.000 1.381 225 I CB 0.554 38.607 38.000 0.087 0.000 1.409 225 I HN -0.021 nan 8.210 nan 0.000 0.523 226 I N 5.453 126.074 120.570 0.084 0.000 2.472 226 I HA 0.042 4.213 4.170 0.001 0.000 0.290 226 I C 1.343 177.572 176.117 0.186 0.000 1.016 226 I CA -0.159 61.214 61.300 0.123 0.000 1.348 226 I CB 1.067 39.122 38.000 0.092 0.000 1.417 226 I HN 0.686 nan 8.210 nan 0.000 0.521 227 H N 6.289 125.452 119.070 0.155 0.000 2.344 227 H HA 0.078 4.635 4.556 0.001 0.000 0.307 227 H C 1.445 176.887 175.328 0.189 0.000 1.057 227 H CA 1.316 57.485 56.048 0.201 0.000 1.373 227 H CB 0.426 30.307 29.762 0.198 0.000 1.421 227 H HN 0.644 nan 8.280 nan 0.000 0.532 228 R N 0.073 120.830 120.500 0.428 0.000 3.977 228 R HA -0.196 4.145 4.340 0.001 0.000 0.428 228 R C -0.946 175.534 176.300 0.300 0.000 1.079 228 R CA 1.230 57.503 56.100 0.288 0.000 1.269 228 R CB -1.280 29.130 30.300 0.184 0.000 1.856 228 R HN 0.354 nan 8.270 nan 0.000 0.551 229 D N 0.196 120.887 120.400 0.485 0.000 2.502 229 D HA 0.326 4.967 4.640 0.001 0.000 0.301 229 D C -1.146 175.370 176.300 0.361 0.000 1.202 229 D CA -0.361 53.857 54.000 0.364 0.000 0.878 229 D CB 0.352 41.322 40.800 0.282 0.000 1.062 229 D HN 0.176 nan 8.370 nan 0.000 0.499 230 I N 3.212 123.900 120.570 0.197 0.000 2.420 230 I HA 0.343 4.514 4.170 0.001 0.000 0.282 230 I C -0.076 176.078 176.117 0.061 0.000 1.019 230 I CA -0.426 60.911 61.300 0.061 0.000 1.130 230 I CB 1.036 39.004 38.000 -0.054 0.000 1.262 230 I HN 0.068 nan 8.210 nan 0.000 0.454 231 K N 5.640 126.082 120.400 0.071 0.000 2.555 231 K HA 0.592 4.913 4.320 0.001 0.000 0.279 231 K C -2.822 173.830 176.600 0.088 0.000 0.986 231 K CA -1.610 54.723 56.287 0.076 0.000 0.880 231 K CB 2.056 34.640 32.500 0.140 0.000 1.474 231 K HN -0.059 nan 8.250 nan 0.000 0.433 232 P HA -0.199 nan 4.420 nan 0.000 0.216 232 P C 1.515 178.958 177.300 0.239 0.000 1.153 232 P CA 1.385 64.583 63.100 0.164 0.000 0.848 232 P CB 0.049 31.855 31.700 0.178 0.000 0.787 233 S N -0.740 115.095 115.700 0.225 0.000 2.444 233 S HA -0.179 4.292 4.470 0.001 0.000 0.244 233 S C 1.577 176.274 174.600 0.161 0.000 1.025 233 S CA 1.374 59.687 58.200 0.189 0.000 0.995 233 S CB -0.888 62.407 63.200 0.159 0.000 0.781 233 S HN 0.093 nan 8.310 nan 0.000 0.496 234 N N 0.385 119.185 118.700 0.166 0.000 2.187 234 N HA 0.279 5.019 4.740 0.001 0.000 0.212 234 N C -0.683 174.930 175.510 0.172 0.000 1.152 234 N CA -0.016 53.134 53.050 0.167 0.000 0.872 234 N CB 0.504 39.107 38.487 0.193 0.000 1.025 234 N HN 0.432 nan 8.380 nan 0.000 0.514 235 I N 2.235 122.927 120.570 0.204 0.000 2.291 235 I HA 0.214 4.385 4.170 0.001 0.000 0.290 235 I C 0.440 176.745 176.117 0.314 0.000 1.050 235 I CA -0.369 61.084 61.300 0.255 0.000 1.245 235 I CB 0.844 38.978 38.000 0.224 0.000 1.405 235 I HN -0.255 nan 8.210 nan 0.000 0.478 236 L N 6.974 128.305 121.223 0.180 0.000 2.472 236 L HA 0.437 4.778 4.340 0.001 0.000 0.260 236 L C -0.172 176.718 176.870 0.033 0.000 1.209 236 L CA -0.383 54.498 54.840 0.069 0.000 0.817 236 L CB 0.929 43.004 42.059 0.026 0.000 1.106 236 L HN 0.518 nan 8.230 nan 0.000 0.479 237 L N -0.422 120.713 121.223 -0.148 0.000 2.518 237 L HA 0.772 5.113 4.340 0.001 0.000 0.257 237 L C -1.534 175.231 176.870 -0.175 0.000 0.980 237 L CA -0.775 53.934 54.840 -0.217 0.000 0.837 237 L CB 2.175 43.833 42.059 -0.667 0.000 1.410 237 L HN 0.564 nan 8.230 nan 0.000 0.410 238 D N -0.077 120.247 120.400 -0.127 0.000 2.596 238 D HA 0.408 5.049 4.640 0.001 0.000 0.262 238 D C 0.173 176.434 176.300 -0.065 0.000 1.210 238 D CA -0.842 53.105 54.000 -0.087 0.000 0.873 238 D CB 1.606 42.368 40.800 -0.064 0.000 1.408 238 D HN 0.659 nan 8.370 nan 0.000 0.441 239 R N -0.070 120.404 120.500 -0.043 0.000 2.200 239 R HA -0.031 4.310 4.340 0.001 0.000 0.234 239 R C 1.439 177.726 176.300 -0.021 0.000 1.127 239 R CA 1.263 57.348 56.100 -0.026 0.000 0.989 239 R CB -0.272 30.015 30.300 -0.022 0.000 0.869 239 R HN 0.346 nan 8.270 nan 0.000 0.459 240 S N -0.689 114.994 115.700 -0.028 0.000 2.561 240 S HA 0.060 4.531 4.470 0.001 0.000 0.225 240 S C 1.412 175.994 174.600 -0.030 0.000 0.977 240 S CA 0.777 58.961 58.200 -0.026 0.000 0.926 240 S CB 0.561 63.743 63.200 -0.030 0.000 0.769 240 S HN 0.702 nan 8.310 nan 0.000 0.533 241 G N 1.912 110.691 108.800 -0.035 0.000 2.225 241 G HA2 -0.255 3.706 3.960 0.001 0.000 0.254 241 G HA3 -0.255 3.706 3.960 0.001 0.000 0.254 241 G C 0.021 174.884 174.900 -0.060 0.000 0.988 241 G CA -0.272 44.809 45.100 -0.032 0.000 0.625 241 G HN 0.489 nan 8.290 nan 0.000 0.527 242 N N 0.450 119.099 118.700 -0.084 0.000 2.293 242 N HA 0.215 4.955 4.740 0.001 0.000 0.253 242 N C -0.011 175.439 175.510 -0.100 0.000 1.248 242 N CA 0.983 53.955 53.050 -0.130 0.000 0.845 242 N CB 0.392 38.809 38.487 -0.117 0.000 1.073 242 N HN 0.408 nan 8.380 nan 0.000 0.464 243 I N 2.533 123.025 120.570 -0.130 0.000 2.448 243 I HA 0.259 4.430 4.170 0.001 0.000 0.281 243 I C -0.306 175.784 176.117 -0.046 0.000 1.027 243 I CA -0.434 60.859 61.300 -0.010 0.000 1.111 243 I CB 1.319 39.346 38.000 0.044 0.000 1.236 243 I HN 0.162 nan 8.210 nan 0.000 0.452 244 K N 5.399 125.810 120.400 0.018 0.000 2.324 244 K HA 0.559 4.879 4.320 0.001 0.000 0.253 244 K C -1.208 175.462 176.600 0.117 0.000 0.932 244 K CA -0.952 55.360 56.287 0.041 0.000 0.799 244 K CB 2.709 35.213 32.500 0.008 0.000 1.154 244 K HN 0.262 nan 8.250 nan 0.000 0.425 245 L N 3.305 124.633 121.223 0.175 0.000 2.375 245 L HA 0.454 4.795 4.340 0.001 0.000 0.271 245 L C -0.262 176.851 176.870 0.405 0.000 1.107 245 L CA -0.248 54.737 54.840 0.241 0.000 0.806 245 L CB 0.788 42.961 42.059 0.190 0.000 1.146 245 L HN 0.963 nan 8.230 nan 0.000 0.447 246 C N 1.570 121.117 119.300 0.411 0.000 3.171 246 C HA 0.723 5.184 4.460 0.001 0.000 0.308 246 C C -0.137 175.059 174.990 0.344 0.000 1.334 246 C CA -0.577 58.605 59.018 0.272 0.000 1.473 246 C CB 1.887 29.665 27.740 0.064 0.000 1.866 246 C HN 0.901 nan 8.230 nan 0.000 0.465 247 D N -0.174 120.243 120.400 0.028 0.000 3.124 247 D HA -0.110 4.531 4.640 0.001 0.000 0.212 247 D C -0.381 175.828 176.300 -0.152 0.000 1.092 247 D CA 1.645 55.647 54.000 0.004 0.000 0.939 247 D CB -1.690 39.179 40.800 0.115 0.000 1.088 247 D HN 0.844 nan 8.370 nan 0.000 0.432 248 F N -0.762 119.093 119.950 -0.159 0.000 2.403 248 F HA 0.724 5.252 4.527 0.001 0.000 0.326 248 F C 1.388 177.166 175.800 -0.037 0.000 1.081 248 F CA 0.369 58.197 58.000 -0.287 0.000 1.041 248 F CB 0.926 39.794 39.000 -0.220 0.000 1.234 248 F HN 0.145 nan 8.300 nan 0.000 0.503 249 G N 1.569 110.403 108.800 0.056 0.000 2.484 249 G HA2 -0.239 3.722 3.960 0.001 0.000 0.225 249 G HA3 -0.239 3.722 3.960 0.001 0.000 0.225 249 G C 0.258 175.124 174.900 -0.057 0.000 1.250 249 G CA -0.263 44.802 45.100 -0.058 0.000 0.926 249 G HN 0.742 nan 8.290 nan 0.000 0.581 250 I N 1.504 122.020 120.570 -0.090 0.000 2.236 250 I HA -0.183 3.988 4.170 0.001 0.000 0.249 250 I C 3.053 179.190 176.117 0.032 0.000 1.102 250 I CA 2.740 64.037 61.300 -0.005 0.000 1.365 250 I CB -1.531 36.478 38.000 0.016 0.000 1.051 250 I HN 0.739 nan 8.210 nan 0.000 0.420 251 S N 0.932 116.645 115.700 0.021 0.000 2.469 251 S HA -0.102 4.369 4.470 0.001 0.000 0.238 251 S C 2.258 176.890 174.600 0.053 0.000 0.998 251 S CA 1.076 59.303 58.200 0.044 0.000 0.957 251 S CB -0.812 62.412 63.200 0.039 0.000 0.764 251 S HN 0.559 nan 8.310 nan 0.000 0.514 252 G N 1.116 109.940 108.800 0.040 0.000 2.606 252 G HA2 -0.283 3.678 3.960 0.001 0.000 0.223 252 G HA3 -0.283 3.678 3.960 0.001 0.000 0.223 252 G C 1.356 176.298 174.900 0.071 0.000 1.106 252 G CA 1.619 46.750 45.100 0.052 0.000 0.745 252 G HN 0.746 nan 8.290 nan 0.000 0.597 253 Q N -2.656 117.188 119.800 0.073 0.000 1.925 253 Q HA 0.362 4.703 4.340 0.001 0.000 0.211 253 Q C 1.069 177.117 176.000 0.080 0.000 0.698 253 Q CA 0.968 56.818 55.803 0.077 0.000 0.840 253 Q CB -1.004 27.770 28.738 0.061 0.000 1.218 253 Q HN 1.544 nan 8.270 nan 0.000 0.432 285 D N 1.230 121.633 120.400 0.005 0.000 2.478 285 D HA 0.180 4.821 4.640 0.001 0.000 0.234 285 D C 1.140 177.442 176.300 0.002 0.000 1.154 285 D CA 0.940 54.937 54.000 -0.004 0.000 0.874 285 D CB 2.236 43.030 40.800 -0.011 0.000 1.198 285 D HN 0.585 nan 8.370 nan 0.000 0.455 286 V N 2.361 122.259 119.914 -0.027 0.000 3.217 286 V HA -0.126 3.995 4.120 0.001 0.000 0.264 286 V C 1.933 177.988 176.094 -0.066 0.000 1.135 286 V CA 1.139 63.402 62.300 -0.062 0.000 1.142 286 V CB -0.316 31.431 31.823 -0.127 0.000 0.754 286 V HN 0.415 nan 8.190 nan 0.000 0.484 287 R N -0.733 119.758 120.500 -0.016 0.000 2.299 287 R HA 0.065 4.406 4.340 0.001 0.000 0.197 287 R C 2.301 178.672 176.300 0.117 0.000 0.971 287 R CA 0.903 57.029 56.100 0.043 0.000 1.030 287 R CB -0.199 30.116 30.300 0.025 0.000 0.932 287 R HN 0.446 nan 8.270 nan 0.000 0.477 288 S N 1.457 117.218 115.700 0.101 0.000 2.368 288 S HA -0.112 4.359 4.470 0.001 0.000 0.224 288 S C 1.079 175.803 174.600 0.207 0.000 1.029 288 S CA 1.348 59.620 58.200 0.120 0.000 0.988 288 S CB -0.105 63.145 63.200 0.082 0.000 0.838 288 S HN 0.287 nan 8.310 nan 0.000 0.462 289 D N 0.882 121.425 120.400 0.238 0.000 2.263 289 D HA -0.028 4.612 4.640 0.001 0.000 0.208 289 D C 1.820 178.257 176.300 0.229 0.000 0.971 289 D CA 0.303 54.456 54.000 0.256 0.000 0.867 289 D CB -0.466 40.526 40.800 0.320 0.000 0.929 289 D HN 0.157 nan 8.370 nan 0.000 0.492 290 V N 0.488 120.579 119.914 0.295 0.000 2.343 290 V HA -0.182 3.939 4.120 0.001 0.000 0.247 290 V C 1.901 178.106 176.094 0.185 0.000 1.051 290 V CA 1.377 63.810 62.300 0.222 0.000 1.036 290 V CB -0.209 31.771 31.823 0.261 0.000 0.654 290 V HN 0.436 nan 8.190 nan 0.000 0.451 291 W N -0.133 121.186 121.300 0.031 0.000 2.436 291 W HA -0.104 4.556 4.660 0.001 0.000 0.284 291 W C 2.360 178.868 176.519 -0.017 0.000 1.225 291 W CA 1.381 58.725 57.345 -0.002 0.000 1.271 291 W CB -0.297 29.164 29.460 0.000 0.000 1.114 291 W HN 0.315 nan 8.180 nan 0.000 0.559 292 S N 1.665 117.490 115.700 0.208 0.000 2.353 292 S HA -0.253 4.218 4.470 0.001 0.000 0.222 292 S C 1.779 176.337 174.600 -0.070 0.000 1.035 292 S CA 1.690 59.932 58.200 0.071 0.000 1.025 292 S CB -1.006 62.270 63.200 0.127 0.000 0.902 292 S HN 0.248 nan 8.310 nan 0.000 0.440 293 L N 2.114 123.311 121.223 -0.043 0.000 2.034 293 L HA -0.162 4.179 4.340 0.001 0.000 0.217 293 L C 2.250 179.039 176.870 -0.135 0.000 1.077 293 L CA 2.227 57.018 54.840 -0.082 0.000 0.769 293 L CB -1.428 40.602 42.059 -0.048 0.000 0.890 293 L HN 0.339 nan 8.230 nan 0.000 0.435 294 G N -0.409 108.278 108.800 -0.188 0.000 2.529 294 G HA2 -0.325 3.636 3.960 0.001 0.000 0.219 294 G HA3 -0.325 3.636 3.960 0.001 0.000 0.219 294 G C 1.682 176.372 174.900 -0.351 0.000 1.177 294 G CA 1.313 46.226 45.100 -0.311 0.000 0.773 294 G HN 0.470 nan 8.290 nan 0.000 0.573 295 I N 0.411 120.715 120.570 -0.442 0.000 2.233 295 I HA -0.153 4.017 4.170 0.001 0.000 0.243 295 I C 3.025 178.927 176.117 -0.357 0.000 1.093 295 I CA 1.587 62.620 61.300 -0.446 0.000 1.380 295 I CB -0.607 37.097 38.000 -0.493 0.000 1.067 295 I HN 0.176 nan 8.210 nan 0.000 0.413 296 T N 1.891 116.281 114.554 -0.274 0.000 2.594 296 T HA -0.279 4.072 4.350 0.001 0.000 0.266 296 T C 1.842 176.394 174.700 -0.247 0.000 1.070 296 T CA 1.907 63.865 62.100 -0.236 0.000 1.166 296 T CB -0.631 68.140 68.868 -0.163 0.000 0.862 296 T HN 0.218 nan 8.240 nan 0.000 0.436 297 L N -0.927 120.176 121.223 -0.199 0.000 1.976 297 L HA -0.090 4.251 4.340 0.001 0.000 0.209 297 L C 2.289 179.048 176.870 -0.185 0.000 1.071 297 L CA 1.740 56.481 54.840 -0.164 0.000 0.746 297 L CB -0.783 41.201 42.059 -0.124 0.000 0.890 297 L HN 0.223 nan 8.230 nan 0.000 0.432 298 Y N 0.782 120.874 120.300 -0.347 0.000 2.062 298 Y HA -0.423 4.128 4.550 0.001 0.000 0.273 298 Y C 2.676 178.365 175.900 -0.352 0.000 1.206 298 Y CA 2.264 60.145 58.100 -0.366 0.000 1.125 298 Y CB -0.105 38.114 38.460 -0.401 0.000 0.951 298 Y HN 0.211 nan 8.280 nan 0.000 0.501 299 E N -0.107 119.961 120.200 -0.220 0.000 2.000 299 E HA -0.264 4.086 4.350 0.001 0.000 0.199 299 E C 2.237 178.503 176.600 -0.557 0.000 1.011 299 E CA 1.640 57.769 56.400 -0.451 0.000 0.836 299 E CB -0.497 28.830 29.700 -0.622 0.000 0.778 299 E HN 0.472 nan 8.360 nan 0.000 0.462 300 L N 0.304 121.229 121.223 -0.496 0.000 2.123 300 L HA -0.320 4.020 4.340 0.001 0.000 0.217 300 L C 2.516 179.339 176.870 -0.079 0.000 1.081 300 L CA 1.396 56.064 54.840 -0.287 0.000 0.772 300 L CB -0.565 41.377 42.059 -0.195 0.000 0.890 300 L HN 0.282 nan 8.230 nan 0.000 0.437 301 A N -0.629 122.148 122.820 -0.072 0.000 1.898 301 A HA -0.149 4.171 4.320 0.001 0.000 0.214 301 A C 2.325 180.031 177.584 0.203 0.000 1.183 301 A CA 1.955 54.075 52.037 0.139 0.000 0.622 301 A CB -0.503 18.542 19.000 0.075 0.000 0.824 301 A HN 0.514 nan 8.150 nan 0.000 0.444 302 T N -5.723 108.789 114.554 -0.070 0.000 2.990 302 T HA 0.406 4.757 4.350 0.001 0.000 0.250 302 T C 1.397 175.832 174.700 -0.441 0.000 1.041 302 T CA 1.177 63.241 62.100 -0.060 0.000 1.010 302 T CB 0.214 69.027 68.868 -0.093 0.000 1.003 302 T HN 1.719 nan 8.240 nan 0.000 0.499 303 G N 2.287 110.597 108.800 -0.816 0.000 2.155 303 G HA2 -0.282 3.679 3.960 0.001 0.000 0.257 303 G HA3 -0.282 3.679 3.960 0.001 0.000 0.257 303 G C 0.037 174.859 174.900 -0.129 0.000 0.983 303 G CA 0.350 44.888 45.100 -0.936 0.000 0.676 303 G HN 0.977 nan 8.290 nan 0.000 0.528 304 R N -1.008 119.454 120.500 -0.062 0.000 2.561 304 R HA 0.646 4.987 4.340 0.001 0.000 0.297 304 R C -1.179 175.206 176.300 0.142 0.000 0.969 304 R CA -1.166 55.006 56.100 0.119 0.000 0.879 304 R CB 0.890 31.268 30.300 0.130 0.000 1.178 304 R HN 0.077 nan 8.270 nan 0.000 0.445 305 F N 6.153 126.162 119.950 0.099 0.000 2.445 305 F HA 0.344 4.872 4.527 0.001 0.000 0.359 305 F C -1.647 174.180 175.800 0.044 0.000 1.101 305 F CA -2.005 56.023 58.000 0.046 0.000 1.177 305 F CB 0.866 39.895 39.000 0.048 0.000 1.110 305 F HN 0.481 nan 8.300 nan 0.000 0.522 306 P HA 0.027 nan 4.420 nan 0.000 0.275 306 P C -1.147 176.280 177.300 0.212 0.000 1.227 306 P CA -0.017 63.109 63.100 0.044 0.000 0.781 306 P CB 0.452 31.913 31.700 -0.397 0.000 0.906 307 Y N 3.320 123.670 120.300 0.084 0.000 2.826 307 Y HA 0.191 4.742 4.550 0.001 0.000 0.371 307 Y C -1.112 174.819 175.900 0.051 0.000 1.252 307 Y CA -1.050 57.100 58.100 0.082 0.000 1.813 307 Y CB -0.525 37.968 38.460 0.055 0.000 1.913 307 Y HN 0.385 nan 8.280 nan 0.000 0.447 325 P HA 0.106 nan 4.420 nan 0.000 0.263 325 P C -2.324 174.981 177.300 0.009 0.000 1.168 325 P CA -0.520 62.669 63.100 0.148 0.000 0.759 325 P CB -0.230 31.628 31.700 0.263 0.000 0.782 326 P HA 0.079 nan 4.420 nan 0.000 0.260 326 P C -0.473 176.765 177.300 -0.103 0.000 1.172 326 P CA 0.533 63.552 63.100 -0.135 0.000 0.760 326 P CB 0.199 31.692 31.700 -0.344 0.000 0.773 327 Q N 2.703 122.519 119.800 0.026 0.000 2.282 327 Q HA 0.347 4.688 4.340 0.001 0.000 0.260 327 Q C -0.104 175.980 176.000 0.140 0.000 0.964 327 Q CA -0.861 54.972 55.803 0.050 0.000 0.880 327 Q CB 1.259 30.002 28.738 0.008 0.000 1.286 327 Q HN 0.556 nan 8.270 nan 0.000 0.445 328 L N 2.757 124.006 121.223 0.044 0.000 2.530 328 L HA 0.199 4.540 4.340 0.001 0.000 0.247 328 L C -0.278 176.437 176.870 -0.259 0.000 1.416 328 L CA 0.246 54.914 54.840 -0.287 0.000 1.202 328 L CB -0.739 40.940 42.059 -0.633 0.000 1.415 328 L HN 0.643 nan 8.230 nan 0.000 0.443 329 S N 1.372 117.013 115.700 -0.097 0.000 2.537 329 S HA 0.030 4.501 4.470 0.001 0.000 0.286 329 S C 1.328 175.917 174.600 -0.019 0.000 1.299 329 S CA -0.321 57.854 58.200 -0.043 0.000 1.067 329 S CB 0.513 63.720 63.200 0.011 0.000 0.864 329 S HN 0.626 nan 8.310 nan 0.000 0.494 330 N N 2.554 121.289 118.700 0.057 0.000 2.060 330 N HA -0.139 4.602 4.740 0.001 0.000 0.195 330 N C 0.789 176.408 175.510 0.183 0.000 1.028 330 N CA 1.361 54.554 53.050 0.240 0.000 0.861 330 N CB -0.536 38.070 38.487 0.198 0.000 1.029 330 N HN 0.986 nan 8.380 nan 0.000 0.428 331 S N -0.402 115.355 115.700 0.095 0.000 3.722 331 S HA -0.258 4.213 4.470 0.001 0.000 0.687 331 S C 0.940 175.574 174.600 0.056 0.000 1.930 331 S CA 0.779 59.021 58.200 0.069 0.000 2.028 331 S CB -0.740 62.502 63.200 0.070 0.000 0.336 331 S HN 0.619 nan 8.310 nan 0.000 1.368 332 E N 0.069 120.292 120.200 0.039 0.000 2.339 332 E HA -0.244 4.107 4.350 0.001 0.000 0.201 332 E C 1.396 178.004 176.600 0.013 0.000 1.015 332 E CA 1.756 58.170 56.400 0.023 0.000 0.841 332 E CB -0.375 29.338 29.700 0.021 0.000 0.754 332 E HN 0.688 nan 8.360 nan 0.000 0.508 333 E N 0.762 120.977 120.200 0.024 0.000 2.033 333 E HA 0.094 4.445 4.350 0.001 0.000 0.189 333 E C 0.720 177.287 176.600 -0.055 0.000 0.979 333 E CA 0.838 57.246 56.400 0.012 0.000 0.802 333 E CB 0.259 29.992 29.700 0.055 0.000 0.763 333 E HN 0.101 nan 8.360 nan 0.000 0.449 334 R N -0.542 119.883 120.500 -0.125 0.000 2.739 334 R HA 0.302 4.643 4.340 0.001 0.000 0.271 334 R C -1.296 174.728 176.300 -0.459 0.000 1.010 334 R CA -0.411 55.463 56.100 -0.377 0.000 0.897 334 R CB 1.361 31.271 30.300 -0.649 0.000 1.236 334 R HN -0.143 nan 8.270 nan 0.000 0.466 335 E N 2.656 122.583 120.200 -0.454 0.000 2.683 335 E HA 0.227 4.578 4.350 0.001 0.000 0.224 335 E C -1.174 175.313 176.600 -0.188 0.000 1.046 335 E CA -0.339 55.932 56.400 -0.216 0.000 0.811 335 E CB 0.474 30.125 29.700 -0.082 0.000 1.296 335 E HN 0.268 nan 8.360 nan 0.000 0.421 336 F N 0.840 120.828 119.950 0.064 0.000 2.459 336 F HA 0.112 4.640 4.527 0.001 0.000 0.346 336 F C 1.438 177.318 175.800 0.133 0.000 1.128 336 F CA -1.136 56.943 58.000 0.133 0.000 1.268 336 F CB 0.386 39.560 39.000 0.290 0.000 1.161 336 F HN 0.114 nan 8.300 nan 0.000 0.583 337 S N 2.691 118.596 115.700 0.342 0.000 2.558 337 S HA 0.022 4.492 4.470 0.001 0.000 0.293 337 S C -1.456 173.299 174.600 0.259 0.000 1.292 337 S CA -1.064 57.294 58.200 0.264 0.000 1.063 337 S CB 0.677 64.041 63.200 0.273 0.000 0.831 337 S HN 0.561 nan 8.310 nan 0.000 0.499 338 P HA -0.139 nan 4.420 nan 0.000 0.218 338 P C 1.711 179.090 177.300 0.132 0.000 1.148 338 P CA 1.506 64.680 63.100 0.124 0.000 0.822 338 P CB -0.175 31.580 31.700 0.093 0.000 0.784 339 S N -0.555 115.266 115.700 0.201 0.000 2.359 339 S HA -0.202 4.269 4.470 0.001 0.000 0.224 339 S C 1.823 176.659 174.600 0.393 0.000 1.035 339 S CA 1.127 59.508 58.200 0.301 0.000 1.018 339 S CB -1.199 62.206 63.200 0.342 0.000 0.876 339 S HN 0.094 nan 8.310 nan 0.000 0.448 340 F N 1.739 121.750 119.950 0.102 0.000 2.456 340 F HA 0.203 4.731 4.527 0.001 0.000 0.298 340 F C 1.729 177.355 175.800 -0.290 0.000 1.104 340 F CA 0.462 58.242 58.000 -0.366 0.000 1.435 340 F CB -0.193 38.308 39.000 -0.832 0.000 1.078 340 F HN 0.169 nan 8.300 nan 0.000 0.546 341 I N 1.815 122.220 120.570 -0.276 0.000 2.163 341 I HA -0.345 3.826 4.170 0.001 0.000 0.243 341 I C 2.182 178.107 176.117 -0.321 0.000 1.085 341 I CA 1.901 62.965 61.300 -0.393 0.000 1.347 341 I CB -1.663 36.250 38.000 -0.145 0.000 1.044 341 I HN 0.369 nan 8.210 nan 0.000 0.408 342 N N 1.382 120.020 118.700 -0.102 0.000 2.244 342 N HA -0.261 4.479 4.740 0.001 0.000 0.183 342 N C 1.942 177.451 175.510 -0.002 0.000 1.016 342 N CA 1.234 54.273 53.050 -0.018 0.000 0.866 342 N CB -1.378 37.152 38.487 0.073 0.000 0.980 342 N HN 0.342 nan 8.380 nan 0.000 0.430 343 F N 1.032 120.876 119.950 -0.177 0.000 2.091 343 F HA -0.168 4.360 4.527 0.001 0.000 0.299 343 F C 1.898 177.460 175.800 -0.397 0.000 1.103 343 F CA 1.425 59.180 58.000 -0.407 0.000 1.228 343 F CB 0.083 38.760 39.000 -0.538 0.000 0.984 343 F HN -0.036 nan 8.300 nan 0.000 0.477 344 V N 0.092 119.853 119.914 -0.254 0.000 2.719 344 V HA -0.213 3.908 4.120 0.001 0.000 0.252 344 V C 1.540 177.490 176.094 -0.240 0.000 1.065 344 V CA 1.599 63.720 62.300 -0.298 0.000 1.086 344 V CB -0.735 30.718 31.823 -0.617 0.000 0.700 344 V HN 0.358 nan 8.190 nan 0.000 0.467 345 N N -0.074 118.492 118.700 -0.223 0.000 2.446 345 N HA 0.025 4.766 4.740 0.001 0.000 0.179 345 N C 1.488 176.935 175.510 -0.105 0.000 1.054 345 N CA 0.466 53.427 53.050 -0.149 0.000 0.905 345 N CB 0.056 38.468 38.487 -0.125 0.000 0.973 345 N HN 0.362 nan 8.380 nan 0.000 0.448 346 L N 0.892 122.036 121.223 -0.131 0.000 1.993 346 L HA -0.031 4.310 4.340 0.001 0.000 0.206 346 L C 1.967 178.776 176.870 -0.100 0.000 1.074 346 L CA 1.511 56.280 54.840 -0.118 0.000 0.746 346 L CB -1.028 40.912 42.059 -0.199 0.000 0.896 346 L HN 0.086 nan 8.230 nan 0.000 0.435 347 C N -0.052 119.152 119.300 -0.160 0.000 2.397 347 C HA -0.184 4.276 4.460 0.001 0.000 0.282 347 C C 1.758 176.711 174.990 -0.061 0.000 1.252 347 C CA 0.388 59.355 59.018 -0.085 0.000 1.811 347 C CB -1.403 26.287 27.740 -0.083 0.000 2.027 347 C HN 0.352 nan 8.230 nan 0.000 0.503 348 L N 1.901 123.042 121.223 -0.137 0.000 2.512 348 L HA 0.206 4.547 4.340 0.001 0.000 0.247 348 L C -0.039 176.901 176.870 0.116 0.000 1.204 348 L CA 0.249 54.975 54.840 -0.190 0.000 1.153 348 L CB -0.504 41.352 42.059 -0.338 0.000 1.415 348 L HN 0.354 nan 8.230 nan 0.000 0.406 349 T N -3.009 111.748 114.554 0.338 0.000 2.840 349 T HA 0.225 4.576 4.350 0.001 0.000 0.287 349 T C 0.617 175.481 174.700 0.275 0.000 0.991 349 T CA -0.908 61.339 62.100 0.245 0.000 0.964 349 T CB 2.708 71.650 68.868 0.124 0.000 0.954 349 T HN 0.161 nan 8.240 nan 0.000 0.438 350 K N 2.669 123.167 120.400 0.163 0.000 1.985 350 K HA -0.126 4.195 4.320 0.001 0.000 0.210 350 K C 0.585 177.108 176.600 -0.129 0.000 1.047 350 K CA 1.504 57.776 56.287 -0.025 0.000 0.932 350 K CB -0.618 31.883 32.500 0.002 0.000 0.716 350 K HN 0.809 nan 8.250 nan 0.000 0.439 351 D N 1.080 121.446 120.400 -0.057 0.000 2.382 351 D HA -0.036 4.605 4.640 0.001 0.000 0.259 351 D C -0.060 176.200 176.300 -0.067 0.000 1.224 351 D CA 0.120 54.080 54.000 -0.066 0.000 0.894 351 D CB 0.907 41.685 40.800 -0.035 0.000 1.127 351 D HN 0.197 nan 8.370 nan 0.000 0.487 352 E N 1.427 121.567 120.200 -0.099 0.000 2.483 352 E HA -0.165 4.186 4.350 0.001 0.000 0.205 352 E C 1.169 177.747 176.600 -0.036 0.000 1.075 352 E CA 0.800 57.153 56.400 -0.079 0.000 0.889 352 E CB 0.054 29.701 29.700 -0.088 0.000 0.816 352 E HN 0.424 nan 8.360 nan 0.000 0.567 353 S N -0.069 115.613 115.700 -0.030 0.000 2.303 353 S HA -0.009 4.462 4.470 0.001 0.000 0.207 353 S C 1.585 176.182 174.600 -0.004 0.000 1.025 353 S CA 0.505 58.694 58.200 -0.017 0.000 0.953 353 S CB 0.004 63.193 63.200 -0.018 0.000 0.932 353 S HN 0.145 nan 8.310 nan 0.000 0.472 354 K N 1.021 121.422 120.400 0.001 0.000 2.280 354 K HA 0.005 4.326 4.320 0.001 0.000 0.202 354 K C 0.363 176.973 176.600 0.017 0.000 1.047 354 K CA 0.597 56.889 56.287 0.008 0.000 0.942 354 K CB -0.030 32.476 32.500 0.011 0.000 0.739 354 K HN 0.235 nan 8.250 nan 0.000 0.457 355 R N 2.112 122.631 120.500 0.031 0.000 2.570 355 R HA 0.053 4.394 4.340 0.001 0.000 0.277 355 R C -2.295 174.028 176.300 0.039 0.000 1.039 355 R CA -1.319 54.810 56.100 0.048 0.000 1.065 355 R CB -0.144 30.209 30.300 0.089 0.000 0.964 355 R HN 0.035 nan 8.270 nan 0.000 0.428 356 P HA 0.076 nan 4.420 nan 0.000 0.272 356 P C -0.354 176.992 177.300 0.076 0.000 1.230 356 P CA -0.295 62.830 63.100 0.041 0.000 0.788 356 P CB 0.689 32.408 31.700 0.031 0.000 0.949 357 K N 0.666 121.091 120.400 0.042 0.000 2.293 357 K HA -0.014 4.307 4.320 0.001 0.000 0.248 357 K C 1.468 178.189 176.600 0.201 0.000 1.094 357 K CA 0.934 57.229 56.287 0.014 0.000 0.824 357 K CB -0.530 31.938 32.500 -0.053 0.000 1.106 357 K HN 0.362 nan 8.250 nan 0.000 0.514 358 Y N 0.025 120.336 120.300 0.018 0.000 2.262 358 Y HA 0.064 4.614 4.550 0.001 0.000 0.295 358 Y C 1.837 177.755 175.900 0.030 0.000 1.121 358 Y CA 0.864 58.981 58.100 0.028 0.000 1.144 358 Y CB -0.475 38.002 38.460 0.028 0.000 1.043 358 Y HN 0.466 nan 8.280 nan 0.000 0.528 359 K N 1.053 121.561 120.400 0.180 0.000 2.442 359 K HA -0.233 4.088 4.320 0.001 0.000 0.199 359 K C 1.814 178.468 176.600 0.090 0.000 1.044 359 K CA 1.185 57.537 56.287 0.108 0.000 0.941 359 K CB 0.026 32.563 32.500 0.062 0.000 0.759 359 K HN 0.392 nan 8.250 nan 0.000 0.472 360 E N 0.470 120.723 120.200 0.088 0.000 2.072 360 E HA -0.154 4.196 4.350 0.001 0.000 0.191 360 E C 1.908 178.567 176.600 0.098 0.000 0.985 360 E CA 0.854 57.296 56.400 0.069 0.000 0.801 360 E CB 0.035 29.761 29.700 0.044 0.000 0.750 360 E HN 0.276 nan 8.360 nan 0.000 0.452 361 L N 0.597 121.882 121.223 0.104 0.000 2.046 361 L HA -0.186 4.154 4.340 0.001 0.000 0.208 361 L C 2.353 179.374 176.870 0.251 0.000 1.077 361 L CA 0.534 55.462 54.840 0.146 0.000 0.747 361 L CB -0.459 41.675 42.059 0.126 0.000 0.896 361 L HN 0.288 nan 8.230 nan 0.000 0.432 362 L N 0.182 121.505 121.223 0.168 0.000 2.351 362 L HA -0.218 4.123 4.340 0.001 0.000 0.220 362 L C 2.109 179.050 176.870 0.118 0.000 1.127 362 L CA 1.784 56.697 54.840 0.121 0.000 0.786 362 L CB -0.884 41.220 42.059 0.075 0.000 0.914 362 L HN 0.406 nan 8.230 nan 0.000 0.443 363 K N -2.058 118.423 120.400 0.136 0.000 2.354 363 K HA 0.027 4.347 4.320 0.001 0.000 0.194 363 K C 0.744 177.439 176.600 0.159 0.000 1.045 363 K CA -0.275 56.078 56.287 0.110 0.000 1.026 363 K CB 0.263 32.805 32.500 0.069 0.000 0.866 363 K HN 0.136 nan 8.250 nan 0.000 0.530 364 H N 2.746 121.894 119.070 0.129 0.000 3.004 364 H HA 0.011 4.568 4.556 0.001 0.000 0.316 364 H C -1.911 173.551 175.328 0.223 0.000 1.014 364 H CA -1.453 54.697 56.048 0.170 0.000 1.454 364 H CB 1.149 31.028 29.762 0.195 0.000 1.472 364 H HN -0.116 nan 8.280 nan 0.000 0.571 365 P HA -0.288 nan 4.420 nan 0.000 0.225 365 P C 1.393 178.955 177.300 0.437 0.000 1.154 365 P CA 1.598 64.820 63.100 0.203 0.000 0.885 365 P CB -0.248 31.475 31.700 0.039 0.000 0.785 366 F N -0.860 119.554 119.950 0.774 0.000 2.293 366 F HA -0.017 4.511 4.527 0.002 0.000 0.297 366 F C 2.068 178.051 175.800 0.304 0.000 1.089 366 F CA 0.705 58.997 58.000 0.486 0.000 1.377 366 F CB -0.721 38.547 39.000 0.448 0.000 1.051 366 F HN -0.271 nan 8.300 nan 0.000 0.511 367 I N -0.233 120.360 120.570 0.039 0.000 2.286 367 I HA -0.249 3.922 4.170 0.001 0.000 0.248 367 I C 2.178 178.239 176.117 -0.093 0.000 1.115 367 I CA 0.761 61.971 61.300 -0.151 0.000 1.392 367 I CB -0.630 37.410 38.000 0.067 0.000 1.065 367 I HN 0.172 nan 8.210 nan 0.000 0.418 368 L N 0.648 121.881 121.223 0.016 0.000 1.932 368 L HA -0.257 4.084 4.340 0.001 0.000 0.217 368 L C 2.685 179.509 176.870 -0.076 0.000 1.077 368 L CA 2.364 57.203 54.840 -0.003 0.000 0.765 368 L CB -0.983 41.096 42.059 0.032 0.000 0.888 368 L HN 0.335 nan 8.230 nan 0.000 0.433 369 M N -1.769 117.740 119.600 -0.151 0.000 2.108 369 M HA -0.303 4.178 4.480 0.001 0.000 0.257 369 M C 2.324 178.453 176.300 -0.286 0.000 1.071 369 M CA 2.105 57.252 55.300 -0.256 0.000 1.093 369 M CB -2.163 30.208 32.600 -0.383 0.000 1.345 369 M HN 0.255 nan 8.290 nan 0.000 0.403 370 Y N 1.677 121.876 120.300 -0.168 0.000 2.114 370 Y HA -0.201 4.349 4.550 0.001 0.000 0.284 370 Y C 2.726 178.549 175.900 -0.129 0.000 1.143 370 Y CA 2.229 60.218 58.100 -0.185 0.000 1.135 370 Y CB -1.240 37.026 38.460 -0.323 0.000 0.980 370 Y HN 0.491 nan 8.280 nan 0.000 0.499 371 E N 0.118 120.331 120.200 0.022 0.000 2.355 371 E HA -0.339 4.012 4.350 0.001 0.000 0.209 371 E C 1.593 178.201 176.600 0.014 0.000 1.050 371 E CA 2.098 58.502 56.400 0.006 0.000 0.843 371 E CB -0.067 29.625 29.700 -0.013 0.000 0.742 371 E HN 0.492 nan 8.360 nan 0.000 0.489 372 E N -0.431 119.769 120.200 0.000 0.000 2.414 372 E HA 0.229 4.580 4.350 0.001 0.000 0.208 372 E C -0.118 176.483 176.600 0.000 0.000 0.820 372 E CA -0.183 56.217 56.400 0.000 0.000 1.143 372 E CB 0.296 29.989 29.700 -0.012 0.000 1.150 372 E HN 0.046 nan 8.360 nan 0.000 0.540 373 R N 1.234 121.726 120.500 -0.014 0.000 2.976 373 R HA 0.018 4.359 4.340 0.001 0.000 0.354 373 R C -0.679 175.643 176.300 0.035 0.000 0.794 373 R CA 0.388 56.485 56.100 -0.005 0.000 1.085 373 R CB -0.166 30.116 30.300 -0.029 0.000 0.896 373 R HN 0.099 nan 8.270 nan 0.000 0.393 374 A N 4.279 127.111 122.820 0.020 0.000 2.404 374 A HA 0.376 4.697 4.320 0.001 0.000 0.273 374 A C -0.522 177.078 177.584 0.026 0.000 1.144 374 A CA -0.342 51.709 52.037 0.023 0.000 0.806 374 A CB 0.825 19.834 19.000 0.015 0.000 1.080 374 A HN 0.469 nan 8.150 nan 0.000 0.509 375 V N 2.954 122.885 119.914 0.028 0.000 2.668 375 V HA 0.210 4.331 4.120 0.001 0.000 0.304 375 V C -0.297 175.810 176.094 0.022 0.000 1.071 375 V CA -0.613 61.703 62.300 0.026 0.000 0.894 375 V CB 1.959 33.799 31.823 0.029 0.000 1.008 375 V HN 0.974 nan 8.190 nan 0.000 0.425 376 E N 2.587 122.807 120.200 0.033 0.000 1.774 376 E HA 0.162 4.513 4.350 0.001 0.000 0.265 376 E C 0.688 177.333 176.600 0.076 0.000 1.207 376 E CA 0.074 56.502 56.400 0.047 0.000 1.054 376 E CB 0.689 30.420 29.700 0.051 0.000 1.074 376 E HN 0.518 nan 8.360 nan 0.000 0.433 377 V N 2.729 122.677 119.914 0.058 0.000 2.446 377 V HA -0.195 3.926 4.120 0.001 0.000 0.244 377 V C 2.071 178.232 176.094 0.113 0.000 1.039 377 V CA 1.696 64.049 62.300 0.088 0.000 1.045 377 V CB -0.384 31.456 31.823 0.028 0.000 0.681 377 V HN 0.736 nan 8.190 nan 0.000 0.459 378 A N -0.749 122.104 122.820 0.056 0.000 1.873 378 A HA -0.346 3.974 4.320 0.001 0.000 0.218 378 A C 2.430 180.048 177.584 0.057 0.000 1.193 378 A CA 2.483 54.542 52.037 0.038 0.000 0.629 378 A CB -1.379 17.629 19.000 0.014 0.000 0.826 378 A HN 0.586 nan 8.150 nan 0.000 0.447 379 C N -1.930 117.411 119.300 0.069 0.000 2.429 379 C HA -0.115 4.346 4.460 0.001 0.000 0.277 379 C C 2.537 177.589 174.990 0.103 0.000 1.262 379 C CA 1.186 60.245 59.018 0.070 0.000 1.733 379 C CB -1.432 26.347 27.740 0.065 0.000 2.010 379 C HN 0.710 nan 8.230 nan 0.000 0.483 380 Y N 0.023 120.348 120.300 0.042 0.000 2.242 380 Y HA -0.021 4.530 4.550 0.001 0.000 0.291 380 Y C 2.259 178.236 175.900 0.128 0.000 1.137 380 Y CA 1.875 60.018 58.100 0.072 0.000 1.181 380 Y CB -0.391 38.108 38.460 0.065 0.000 0.989 380 Y HN 0.112 nan 8.280 nan 0.000 0.527 381 V N -0.982 118.996 119.914 0.107 0.000 2.591 381 V HA -0.243 3.877 4.120 0.001 0.000 0.249 381 V C 2.254 178.382 176.094 0.057 0.000 1.053 381 V CA 1.764 64.107 62.300 0.072 0.000 1.068 381 V CB -0.606 31.239 31.823 0.036 0.000 0.689 381 V HN 0.709 nan 8.190 nan 0.000 0.462 382 C N -0.393 118.911 119.300 0.008 0.000 2.450 382 C HA -0.080 4.381 4.460 0.001 0.000 0.279 382 C C 2.649 177.615 174.990 -0.040 0.000 1.335 382 C CA 1.238 60.253 59.018 -0.006 0.000 1.749 382 C CB -0.826 26.911 27.740 -0.006 0.000 1.963 382 C HN 0.624 nan 8.230 nan 0.000 0.501 383 K N 0.695 121.048 120.400 -0.078 0.000 2.148 383 K HA -0.095 4.226 4.320 0.001 0.000 0.204 383 K C 1.482 178.008 176.600 -0.123 0.000 1.050 383 K CA 1.452 57.683 56.287 -0.094 0.000 0.942 383 K CB -0.096 32.346 32.500 -0.096 0.000 0.724 383 K HN 0.317 nan 8.250 nan 0.000 0.446 384 I N 1.361 121.822 120.570 -0.183 0.000 2.500 384 I HA -0.149 4.021 4.170 0.001 0.000 0.252 384 I C 1.981 177.990 176.117 -0.179 0.000 1.142 384 I CA 0.741 61.927 61.300 -0.191 0.000 1.451 384 I CB -0.174 37.593 38.000 -0.388 0.000 1.093 384 I HN 0.115 nan 8.210 nan 0.000 0.430 385 L N 0.066 121.206 121.223 -0.138 0.000 1.973 385 L HA -0.211 4.130 4.340 0.001 0.000 0.208 385 L C 2.014 178.797 176.870 -0.145 0.000 1.073 385 L CA 1.422 56.171 54.840 -0.153 0.000 0.746 385 L CB -0.832 41.204 42.059 -0.038 0.000 0.891 385 L HN 0.165 nan 8.230 nan 0.000 0.433 386 D N -0.257 120.090 120.400 -0.087 0.000 2.292 386 D HA -0.238 4.403 4.640 0.001 0.000 0.205 386 D C 2.161 178.420 176.300 -0.067 0.000 0.994 386 D CA 1.157 55.115 54.000 -0.070 0.000 0.897 386 D CB -0.091 40.680 40.800 -0.048 0.000 0.907 386 D HN 0.444 nan 8.370 nan 0.000 0.467 387 Q N -1.024 118.740 119.800 -0.060 0.000 2.373 387 Q HA 0.149 4.489 4.340 0.001 0.000 0.210 387 Q C 0.553 176.556 176.000 0.004 0.000 0.913 387 Q CA -0.029 55.779 55.803 0.008 0.000 0.911 387 Q CB 0.270 29.065 28.738 0.095 0.000 1.040 387 Q HN 0.348 nan 8.270 nan 0.000 0.521 388 M N 2.491 121.933 119.600 -0.263 0.000 2.252 388 M HA 0.092 4.572 4.480 0.001 0.000 0.333 388 M C -1.848 174.296 176.300 -0.260 0.000 1.111 388 M CA -1.117 53.826 55.300 -0.595 0.000 1.140 388 M CB -0.327 31.714 32.600 -0.932 0.000 1.538 388 M HN -0.178 nan 8.290 nan 0.000 0.448 389 P HA 0.185 nan 4.420 nan 0.000 0.246 389 P C 0.072 177.293 177.300 -0.132 0.000 1.675 389 P CA 0.417 63.451 63.100 -0.111 0.000 0.908 389 P CB -0.771 30.892 31.700 -0.062 0.000 1.890 390 A N 0.000 122.723 122.820 -0.162 0.000 2.254 390 A HA 0.000 4.321 4.320 0.001 0.000 0.244 390 A CA 0.000 51.949 52.037 -0.147 0.000 0.836 390 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 390 A HN 0.000 nan 8.150 nan 0.000 0.486