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 2j5z_1_C DATA FIRST_RESID 66 DATA SEQUENCE GPRNcRELLS QGATLSGWYH LCLPEGRALP VFcDMDTEGG GWLVFQRRQD DATA SEQUENCE GSVDFFRSWS SYRAGFGNQE SEFWLGNENL HQLTLQGNWE LRVELEDFNG DATA SEQUENCE NRTFAHYATF RLLGEVDHYQ LALGKFSEGT AGDSLSLHSG RPFTTYDADH DATA SEQUENCE DSSNSNcAVI VHGAWWYASc YRSNLNGRYA VSEAAAHKYG IDWASGRGVG DATA SEQUENCE HPYRRVRMML R 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 66 G HA2 0.000 nan 3.960 nan 0.000 0.244 66 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 66 G C 0.000 174.930 174.900 0.049 0.000 0.946 66 G CA 0.000 45.150 45.100 0.083 0.000 0.502 67 P HA 0.324 nan 4.420 nan 0.000 0.323 67 P C 1.767 179.081 177.300 0.024 0.000 1.435 67 P CA 1.595 64.698 63.100 0.005 0.000 0.853 67 P CB 0.192 31.875 31.700 -0.027 0.000 2.066 68 R N -0.506 120.000 120.500 0.011 0.000 2.189 68 R HA 0.176 4.516 4.340 0.000 0.000 0.203 68 R C 0.944 177.312 176.300 0.112 0.000 1.012 68 R CA 1.542 57.673 56.100 0.052 0.000 1.015 68 R CB -1.494 28.818 30.300 0.020 0.000 0.938 68 R HN 0.825 nan 8.270 nan 0.000 0.472 69 N N -3.902 114.820 118.700 0.035 0.000 3.106 69 N HA 0.157 4.897 4.740 0.000 0.000 0.253 69 N C 0.252 175.741 175.510 -0.035 0.000 1.506 69 N CA -0.008 53.081 53.050 0.065 0.000 0.876 69 N CB 0.590 38.987 38.487 -0.150 0.000 1.452 69 N HN -0.139 nan 8.380 nan 0.000 0.542 70 c N -0.609 117.969 118.600 -0.037 0.000 2.446 70 c HA 0.161 4.731 4.570 0.000 0.000 0.279 70 c C 2.392 176.366 174.090 -0.193 0.000 1.366 70 c CA 0.299 56.550 56.329 -0.130 0.000 1.763 70 c CB -1.178 41.277 42.510 -0.091 0.000 1.929 70 c HN 0.606 nan 8.230 nan 0.000 0.509 71 R N 0.923 121.298 120.500 -0.208 0.000 2.081 71 R HA -0.134 4.206 4.340 0.000 0.000 0.235 71 R C 2.050 178.236 176.300 -0.190 0.000 1.131 71 R CA 1.401 57.365 56.100 -0.226 0.000 0.960 71 R CB -0.267 29.871 30.300 -0.270 0.000 0.856 71 R HN 0.664 nan 8.270 nan 0.000 0.436 72 E N 0.296 120.392 120.200 -0.172 0.000 2.106 72 E HA -0.141 4.209 4.350 0.000 0.000 0.192 72 E C 2.092 178.609 176.600 -0.139 0.000 0.984 72 E CA 0.733 57.050 56.400 -0.139 0.000 0.806 72 E CB 0.003 29.635 29.700 -0.113 0.000 0.750 72 E HN 0.260 nan 8.360 nan 0.000 0.458 73 L N 0.517 121.635 121.223 -0.175 0.000 2.017 73 L HA -0.200 4.140 4.340 0.000 0.000 0.208 73 L C 2.495 179.225 176.870 -0.234 0.000 1.073 73 L CA 0.590 55.291 54.840 -0.230 0.000 0.745 73 L CB -0.319 41.506 42.059 -0.389 0.000 0.894 73 L HN 0.208 nan 8.230 nan 0.000 0.432 74 L N -0.917 120.165 121.223 -0.236 0.000 2.083 74 L HA -0.206 4.134 4.340 0.000 0.000 0.209 74 L C 2.616 179.406 176.870 -0.133 0.000 1.083 74 L CA 1.963 56.690 54.840 -0.189 0.000 0.752 74 L CB -0.661 41.294 42.059 -0.173 0.000 0.899 74 L HN 0.165 nan 8.230 nan 0.000 0.433 75 S N -1.271 114.352 115.700 -0.128 0.000 2.447 75 S HA -0.160 4.310 4.470 0.000 0.000 0.233 75 S C 1.748 176.299 174.600 -0.082 0.000 1.006 75 S CA 1.060 59.200 58.200 -0.100 0.000 0.957 75 S CB -0.228 62.911 63.200 -0.102 0.000 0.773 75 S HN 0.718 nan 8.310 nan 0.000 0.507 76 Q N -0.593 119.155 119.800 -0.087 0.000 2.320 76 Q HA 0.276 4.616 4.340 0.000 0.000 0.201 76 Q C 1.199 177.167 176.000 -0.052 0.000 0.910 76 Q CA 0.375 56.140 55.803 -0.064 0.000 0.946 76 Q CB 0.477 29.179 28.738 -0.060 0.000 1.062 76 Q HN 0.657 nan 8.270 nan 0.000 0.503 77 G N 0.300 109.064 108.800 -0.061 0.000 2.184 77 G HA2 -0.234 3.726 3.960 0.000 0.000 0.206 77 G HA3 -0.234 3.726 3.960 0.000 0.000 0.206 77 G C 0.230 175.108 174.900 -0.038 0.000 0.995 77 G CA -0.217 44.859 45.100 -0.040 0.000 0.651 77 G HN 0.391 nan 8.290 nan 0.000 0.511 78 A N 1.548 124.318 122.820 -0.083 0.000 2.797 78 A HA 0.621 4.941 4.320 0.000 0.000 0.296 78 A C 1.480 179.002 177.584 -0.103 0.000 1.580 78 A CA 1.408 53.388 52.037 -0.095 0.000 1.277 78 A CB -0.392 18.405 19.000 -0.339 0.000 1.101 78 A HN 1.276 nan 8.150 nan 0.000 0.562 79 T N -0.562 113.981 114.554 -0.018 0.000 3.040 79 T HA 0.298 4.648 4.350 0.000 0.000 0.250 79 T C 0.228 174.936 174.700 0.013 0.000 1.058 79 T CA -0.033 62.055 62.100 -0.020 0.000 0.988 79 T CB -0.223 68.638 68.868 -0.011 0.000 0.993 79 T HN 0.200 nan 8.240 nan 0.000 0.519 80 L N 2.550 123.812 121.223 0.065 0.000 2.289 80 L HA 0.517 4.857 4.340 0.000 0.000 0.285 80 L C 0.313 177.236 176.870 0.089 0.000 1.049 80 L CA -0.547 54.338 54.840 0.075 0.000 0.804 80 L CB 1.316 43.425 42.059 0.083 0.000 1.195 80 L HN 0.098 nan 8.230 nan 0.000 0.428 81 S N 1.592 117.303 115.700 0.019 0.000 2.562 81 S HA 0.743 5.213 4.470 0.000 0.000 0.281 81 S C 0.478 174.966 174.600 -0.187 0.000 1.333 81 S CA 0.248 58.381 58.200 -0.113 0.000 1.052 81 S CB 0.888 64.062 63.200 -0.042 0.000 0.884 81 S HN 0.990 nan 8.310 nan 0.000 0.506 82 G N 1.267 109.705 108.800 -0.604 0.000 2.333 82 G HA2 0.265 4.226 3.960 0.000 0.000 0.288 82 G HA3 0.265 4.226 3.960 0.000 0.000 0.288 82 G C -2.245 172.249 174.900 -0.675 0.000 1.286 82 G CA -1.121 43.684 45.100 -0.490 0.000 0.865 82 G HN 0.569 nan 8.290 nan 0.000 0.506 83 W N 0.535 121.641 121.300 -0.323 0.000 2.338 83 W HA 0.738 5.398 4.660 0.000 0.000 0.307 83 W C -0.457 175.765 176.519 -0.496 0.000 1.167 83 W CA -0.053 57.140 57.345 -0.253 0.000 1.208 83 W CB 0.837 30.216 29.460 -0.134 0.000 1.228 83 W HN 0.480 nan 8.180 nan 0.000 0.499 84 Y N 0.608 120.920 120.300 0.021 0.000 2.662 84 Y HA 0.404 4.954 4.550 0.000 0.000 0.335 84 Y C 0.281 176.152 175.900 -0.049 0.000 1.066 84 Y CA -1.276 56.840 58.100 0.027 0.000 1.116 84 Y CB 1.681 40.127 38.460 -0.024 0.000 1.308 84 Y HN 0.183 nan 8.280 nan 0.000 0.502 85 H N 1.727 120.930 119.070 0.223 0.000 2.457 85 H HA 0.475 5.031 4.556 0.000 0.000 0.335 85 H C -1.001 174.395 175.328 0.113 0.000 1.115 85 H CA -0.508 55.623 56.048 0.139 0.000 1.219 85 H CB 1.598 31.415 29.762 0.091 0.000 1.471 85 H HN 0.347 nan 8.280 nan 0.000 0.491 86 L N 1.838 123.160 121.223 0.166 0.000 2.331 86 L HA 0.264 4.604 4.340 0.000 0.000 0.275 86 L C 0.066 177.003 176.870 0.113 0.000 1.022 86 L CA -0.772 54.141 54.840 0.120 0.000 0.812 86 L CB 2.051 44.166 42.059 0.095 0.000 1.257 86 L HN 0.541 nan 8.230 nan 0.000 0.435 87 C N 4.340 123.691 119.300 0.085 0.000 2.255 87 C HA 0.479 4.939 4.460 0.000 0.000 0.326 87 C C 0.388 175.409 174.990 0.052 0.000 1.258 87 C CA -0.700 58.357 59.018 0.065 0.000 1.676 87 C CB -0.717 27.052 27.740 0.048 0.000 2.314 87 C HN 0.590 nan 8.230 nan 0.000 0.509 88 L N 7.767 129.016 121.223 0.043 0.000 2.466 88 L HA 0.295 4.635 4.340 0.000 0.000 0.257 88 L C -1.018 175.866 176.870 0.022 0.000 1.189 88 L CA -1.281 53.576 54.840 0.028 0.000 0.813 88 L CB 0.391 42.459 42.059 0.015 0.000 1.118 88 L HN 0.456 nan 8.230 nan 0.000 0.471 89 P HA -0.243 nan 4.420 nan 0.000 0.217 89 P C 1.364 178.670 177.300 0.010 0.000 1.162 89 P CA 2.017 65.123 63.100 0.009 0.000 0.901 89 P CB 0.117 31.815 31.700 -0.004 0.000 0.793 90 E N -1.042 119.164 120.200 0.010 0.000 2.265 90 E HA 0.030 4.380 4.350 0.000 0.000 0.196 90 E C 1.516 178.124 176.600 0.015 0.000 0.996 90 E CA 1.390 57.798 56.400 0.013 0.000 0.832 90 E CB -1.577 28.133 29.700 0.016 0.000 0.756 90 E HN 0.405 nan 8.360 nan 0.000 0.491 91 G N -0.450 108.360 108.800 0.017 0.000 2.131 91 G HA2 -0.229 3.731 3.960 0.000 0.000 0.201 91 G HA3 -0.229 3.731 3.960 0.000 0.000 0.201 91 G C 0.271 175.184 174.900 0.022 0.000 1.000 91 G CA 0.253 45.364 45.100 0.018 0.000 0.680 91 G HN 0.711 nan 8.290 nan 0.000 0.514 92 R N 0.414 120.930 120.500 0.027 0.000 2.312 92 R HA 0.720 5.060 4.340 0.000 0.000 0.311 92 R C 0.551 176.881 176.300 0.051 0.000 1.004 92 R CA 0.098 56.218 56.100 0.033 0.000 0.902 92 R CB 0.832 31.149 30.300 0.029 0.000 1.073 92 R HN 0.631 nan 8.270 nan 0.000 0.457 93 A N 4.820 127.682 122.820 0.069 0.000 2.366 93 A HA 0.325 4.645 4.320 0.000 0.000 0.272 93 A C -0.979 176.700 177.584 0.159 0.000 1.135 93 A CA -0.532 51.583 52.037 0.129 0.000 0.804 93 A CB 0.577 19.657 19.000 0.134 0.000 1.064 93 A HN 0.609 nan 8.150 nan 0.000 0.499 94 L N 5.279 126.588 121.223 0.143 0.000 2.319 94 L HA 0.585 4.926 4.340 0.000 0.000 0.281 94 L C -2.643 174.217 176.870 -0.016 0.000 1.005 94 L CA -2.050 52.827 54.840 0.063 0.000 0.828 94 L CB 1.793 43.869 42.059 0.029 0.000 1.227 94 L HN 0.321 nan 8.230 nan 0.000 0.415 95 P HA 0.270 nan 4.420 nan 0.000 0.271 95 P C -1.222 176.128 177.300 0.083 0.000 1.226 95 P CA -0.044 62.904 63.100 -0.254 0.000 0.765 95 P CB 0.980 32.527 31.700 -0.255 0.000 0.835 96 V N 0.934 120.936 119.914 0.146 0.000 3.078 96 V HA 0.594 4.715 4.120 0.000 0.000 0.311 96 V C -1.075 174.875 176.094 -0.239 0.000 1.138 96 V CA -1.225 61.122 62.300 0.078 0.000 1.007 96 V CB 2.088 33.929 31.823 0.030 0.000 1.045 96 V HN 0.266 nan 8.190 nan 0.000 0.432 97 F N 2.656 122.072 119.950 -0.890 0.000 2.411 97 F HA 0.713 5.240 4.527 0.000 0.000 0.355 97 F C 0.113 175.709 175.800 -0.339 0.000 1.117 97 F CA -0.373 56.991 58.000 -1.061 0.000 1.139 97 F CB 0.550 38.760 39.000 -1.318 0.000 1.120 97 F HN 0.746 nan 8.300 nan 0.000 0.493 98 c N 5.724 123.886 118.600 -0.729 0.000 2.303 98 c HA 0.265 4.835 4.570 0.000 0.000 0.326 98 c C -0.291 173.470 174.090 -0.547 0.000 1.285 98 c CA -0.900 55.195 56.329 -0.390 0.000 1.675 98 c CB 0.413 42.762 42.510 -0.269 0.000 2.289 98 c HN 0.673 nan 8.230 nan 0.000 0.512 99 D N 3.733 124.077 120.400 -0.092 0.000 2.347 99 D HA 0.214 4.854 4.640 0.000 0.000 0.235 99 D C 0.457 176.806 176.300 0.082 0.000 1.149 99 D CA -0.239 53.804 54.000 0.071 0.000 0.850 99 D CB 0.776 41.725 40.800 0.247 0.000 1.061 99 D HN 0.357 nan 8.370 nan 0.000 0.487 100 M N 2.879 122.484 119.600 0.007 0.000 2.453 100 M HA 0.111 4.591 4.480 0.000 0.000 0.239 100 M C 0.577 176.900 176.300 0.039 0.000 1.151 100 M CA 0.160 55.457 55.300 -0.005 0.000 0.989 100 M CB -0.134 32.431 32.600 -0.058 0.000 1.548 100 M HN 0.394 nan 8.290 nan 0.000 0.479 101 D N -0.290 120.161 120.400 0.085 0.000 2.602 101 D HA 0.043 4.683 4.640 0.000 0.000 0.284 101 D C -0.033 176.326 176.300 0.099 0.000 1.065 101 D CA 0.588 54.631 54.000 0.071 0.000 0.923 101 D CB 0.697 41.527 40.800 0.050 0.000 1.373 101 D HN 0.017 nan 8.370 nan 0.000 0.492 102 T N 2.424 117.053 114.554 0.125 0.000 2.871 102 T HA 0.014 4.364 4.350 0.000 0.000 0.296 102 T C -0.257 174.593 174.700 0.250 0.000 0.998 102 T CA 0.318 62.463 62.100 0.075 0.000 1.162 102 T CB 0.616 69.406 68.868 -0.130 0.000 0.947 102 T HN 0.132 nan 8.240 nan 0.000 0.536 103 E N 1.831 122.116 120.200 0.141 0.000 2.328 103 E HA -0.295 4.055 4.350 0.000 0.000 0.233 103 E C 1.172 177.878 176.600 0.175 0.000 1.219 103 E CA 1.207 57.713 56.400 0.177 0.000 0.717 103 E CB -1.719 28.153 29.700 0.287 0.000 1.210 103 E HN 1.286 nan 8.360 nan 0.000 0.381 104 G N -1.633 107.230 108.800 0.106 0.000 2.234 104 G HA2 -0.086 3.874 3.960 0.000 0.000 0.235 104 G HA3 -0.086 3.874 3.960 0.000 0.000 0.235 104 G C 0.733 175.653 174.900 0.034 0.000 0.997 104 G CA 0.700 45.825 45.100 0.042 0.000 0.623 104 G HN 1.597 nan 8.290 nan 0.000 0.514 105 G N -1.290 107.585 108.800 0.125 0.000 2.746 105 G HA2 0.506 4.466 3.960 0.000 0.000 0.685 105 G HA3 0.506 4.466 3.960 0.000 0.000 0.685 105 G C 1.321 176.167 174.900 -0.090 0.000 1.350 105 G CA 1.136 46.298 45.100 0.103 0.000 0.837 105 G HN 2.596 nan 8.290 nan 0.000 0.564 106 G N -1.986 106.763 108.800 -0.084 0.000 2.145 106 G HA2 -0.005 3.955 3.960 0.000 0.000 0.176 106 G HA3 -0.005 3.955 3.960 0.000 0.000 0.176 106 G C 0.086 174.838 174.900 -0.247 0.000 1.013 106 G CA 0.632 45.603 45.100 -0.215 0.000 0.689 106 G HN 1.523 nan 8.290 nan 0.000 0.506 107 W N -0.161 121.127 121.300 -0.019 0.000 2.390 107 W HA 0.704 5.364 4.660 0.000 0.000 0.312 107 W C 0.522 177.074 176.519 0.056 0.000 1.123 107 W CA -1.027 56.343 57.345 0.041 0.000 1.202 107 W CB 1.223 30.709 29.460 0.043 0.000 1.251 107 W HN 0.174 nan 8.180 nan 0.000 0.511 108 L N 4.531 125.962 121.223 0.348 0.000 2.261 108 L HA 0.443 4.783 4.340 0.000 0.000 0.289 108 L C -0.566 176.482 176.870 0.297 0.000 1.059 108 L CA -0.632 54.368 54.840 0.266 0.000 0.816 108 L CB 0.397 42.620 42.059 0.275 0.000 1.191 108 L HN 0.148 nan 8.230 nan 0.000 0.431 109 V N 6.531 126.604 119.914 0.265 0.000 2.408 109 V HA 0.045 4.165 4.120 0.000 0.000 0.267 109 V C 0.577 176.808 176.094 0.229 0.000 1.047 109 V CA -0.086 62.317 62.300 0.172 0.000 0.937 109 V CB 0.752 32.692 31.823 0.196 0.000 0.999 109 V HN 0.776 nan 8.190 nan 0.000 0.472 110 F N 1.789 121.744 119.950 0.007 0.000 2.678 110 F HA 0.503 5.030 4.527 0.000 0.000 0.305 110 F C 0.495 176.170 175.800 -0.209 0.000 1.090 110 F CA -0.109 57.856 58.000 -0.059 0.000 1.272 110 F CB 0.354 39.170 39.000 -0.307 0.000 1.060 110 F HN 0.430 nan 8.300 nan 0.000 0.576 111 Q N 1.781 121.213 119.800 -0.614 0.000 2.353 111 Q HA 0.469 4.809 4.340 0.000 0.000 0.275 111 Q C -1.756 173.854 176.000 -0.651 0.000 1.029 111 Q CA -0.557 54.945 55.803 -0.501 0.000 0.848 111 Q CB 2.953 31.648 28.738 -0.072 0.000 1.390 111 Q HN 0.549 nan 8.270 nan 0.000 0.401 112 R N 2.419 122.512 120.500 -0.678 0.000 2.522 112 R HA 0.526 4.866 4.340 0.000 0.000 0.283 112 R C -1.248 174.899 176.300 -0.256 0.000 1.074 112 R CA -0.497 55.312 56.100 -0.485 0.000 0.925 112 R CB 1.202 31.150 30.300 -0.587 0.000 1.205 112 R HN 0.519 nan 8.270 nan 0.000 0.436 113 R N 2.577 122.958 120.500 -0.200 0.000 2.803 113 R HA 0.309 4.649 4.340 0.000 0.000 0.276 113 R C -0.101 176.167 176.300 -0.054 0.000 0.978 113 R CA -0.618 55.401 56.100 -0.136 0.000 0.939 113 R CB 1.880 32.104 30.300 -0.127 0.000 1.179 113 R HN 0.948 nan 8.270 nan 0.000 0.472 114 Q N -0.781 118.996 119.800 -0.039 0.000 1.457 114 Q HA 0.005 4.345 4.340 0.000 0.000 0.152 114 Q C -0.523 175.431 176.000 -0.077 0.000 0.657 114 Q CA 0.292 56.089 55.803 -0.010 0.000 0.669 114 Q CB 0.333 29.048 28.738 -0.037 0.000 1.155 114 Q HN 0.554 nan 8.270 nan 0.000 0.353 115 D N -0.630 119.536 120.400 -0.391 0.000 2.475 115 D HA 0.161 4.801 4.640 0.000 0.000 0.306 115 D C 1.162 177.005 176.300 -0.761 0.000 1.304 115 D CA 0.732 54.476 54.000 -0.427 0.000 0.862 115 D CB 0.093 40.809 40.800 -0.141 0.000 1.306 115 D HN 0.442 nan 8.370 nan 0.000 0.494 116 G N 0.855 108.963 108.800 -1.153 0.000 2.148 116 G HA2 -0.362 3.598 3.960 0.000 0.000 0.254 116 G HA3 -0.362 3.598 3.960 0.000 0.000 0.254 116 G C 1.185 175.993 174.900 -0.153 0.000 0.981 116 G CA 1.169 45.861 45.100 -0.680 0.000 0.670 116 G HN 0.914 nan 8.290 nan 0.000 0.528 117 S N -1.703 113.933 115.700 -0.108 0.000 2.453 117 S HA 0.374 4.844 4.470 0.000 0.000 0.231 117 S C 0.874 175.525 174.600 0.084 0.000 1.005 117 S CA 0.984 59.188 58.200 0.006 0.000 0.949 117 S CB 0.506 63.710 63.200 0.008 0.000 0.774 117 S HN 0.904 nan 8.310 nan 0.000 0.510 118 V N 2.643 122.657 119.914 0.167 0.000 2.459 118 V HA 0.394 4.514 4.120 0.000 0.000 0.295 118 V C -0.560 175.751 176.094 0.362 0.000 1.029 118 V CA -1.001 61.452 62.300 0.255 0.000 0.874 118 V CB 1.578 33.606 31.823 0.341 0.000 0.985 118 V HN 0.263 nan 8.190 nan 0.000 0.438 119 D N 2.727 123.253 120.400 0.209 0.000 2.348 119 D HA 0.188 4.828 4.640 0.000 0.000 0.253 119 D C 0.060 176.460 176.300 0.166 0.000 1.161 119 D CA 0.167 54.295 54.000 0.214 0.000 0.876 119 D CB 0.850 41.706 40.800 0.093 0.000 1.160 119 D HN 0.364 nan 8.370 nan 0.000 0.459 120 F N 2.695 122.755 119.950 0.184 0.000 2.678 120 F HA 0.236 4.763 4.527 0.000 0.000 0.305 120 F C 0.556 176.513 175.800 0.261 0.000 1.090 120 F CA -0.569 57.590 58.000 0.265 0.000 1.272 120 F CB 0.040 39.275 39.000 0.392 0.000 1.060 120 F HN 0.299 nan 8.300 nan 0.000 0.576 121 F N 3.701 123.709 119.950 0.097 0.000 2.567 121 F HA 0.360 4.887 4.527 0.000 0.000 0.352 121 F C 0.403 176.209 175.800 0.011 0.000 1.229 121 F CA -0.459 57.505 58.000 -0.061 0.000 1.228 121 F CB -0.532 38.219 39.000 -0.415 0.000 1.568 121 F HN -0.208 nan 8.300 nan 0.000 0.634 122 R N 1.654 122.151 120.500 -0.006 0.000 2.888 122 R HA 0.463 4.803 4.340 0.000 0.000 0.266 122 R C -0.037 176.357 176.300 0.158 0.000 1.020 122 R CA -0.765 55.315 56.100 -0.034 0.000 0.963 122 R CB 1.615 31.568 30.300 -0.580 0.000 1.197 122 R HN 0.487 nan 8.270 nan 0.000 0.481 123 S N -0.041 115.685 115.700 0.043 0.000 2.617 123 S HA 0.033 4.503 4.470 0.000 0.000 0.259 123 S C 1.143 175.796 174.600 0.089 0.000 1.301 123 S CA -0.803 57.301 58.200 -0.160 0.000 0.984 123 S CB 0.721 63.858 63.200 -0.106 0.000 0.954 123 S HN 0.802 nan 8.310 nan 0.000 0.572 124 W N 1.179 122.424 121.300 -0.091 0.000 2.335 124 W HA -0.186 4.474 4.660 0.000 0.000 0.311 124 W C 1.997 178.604 176.519 0.146 0.000 1.213 124 W CA 2.001 59.395 57.345 0.083 0.000 1.274 124 W CB -0.919 28.577 29.460 0.060 0.000 1.148 124 W HN 0.696 nan 8.180 nan 0.000 0.498 125 S N 0.398 116.209 115.700 0.185 0.000 2.402 125 S HA -0.143 4.327 4.470 0.000 0.000 0.229 125 S C 1.937 176.551 174.600 0.023 0.000 1.021 125 S CA 1.506 59.760 58.200 0.090 0.000 0.974 125 S CB -0.253 63.033 63.200 0.143 0.000 0.800 125 S HN 0.205 nan 8.310 nan 0.000 0.484 126 S N 0.201 115.918 115.700 0.028 0.000 2.371 126 S HA -0.012 4.458 4.470 0.000 0.000 0.224 126 S C 1.518 176.164 174.600 0.077 0.000 1.029 126 S CA 0.881 59.088 58.200 0.012 0.000 0.978 126 S CB -0.385 62.733 63.200 -0.137 0.000 0.833 126 S HN 0.557 nan 8.310 nan 0.000 0.466 127 Y N 1.738 122.056 120.300 0.029 0.000 2.274 127 Y HA -0.028 4.522 4.550 0.000 0.000 0.290 127 Y C 2.566 178.359 175.900 -0.178 0.000 1.145 127 Y CA 1.142 59.224 58.100 -0.030 0.000 1.203 127 Y CB -0.158 38.186 38.460 -0.195 0.000 0.984 127 Y HN 0.112 nan 8.280 nan 0.000 0.533 128 R N 0.056 120.423 120.500 -0.221 0.000 2.073 128 R HA -0.160 4.180 4.340 0.000 0.000 0.234 128 R C 2.163 178.381 176.300 -0.138 0.000 1.134 128 R CA 1.438 57.348 56.100 -0.317 0.000 0.952 128 R CB -0.346 29.824 30.300 -0.216 0.000 0.850 128 R HN 0.280 nan 8.270 nan 0.000 0.433 129 A N -0.088 122.712 122.820 -0.034 0.000 2.081 129 A HA 0.291 4.611 4.320 0.000 0.000 0.214 129 A C 0.768 178.354 177.584 0.003 0.000 1.158 129 A CA 0.811 52.845 52.037 -0.004 0.000 0.724 129 A CB -0.101 18.913 19.000 0.023 0.000 0.826 129 A HN 0.631 nan 8.150 nan 0.000 0.463 130 G N -1.455 107.378 108.800 0.056 0.000 2.699 130 G HA2 0.290 4.250 3.960 0.000 0.000 0.686 130 G HA3 0.290 4.250 3.960 0.000 0.000 0.686 130 G C -0.524 174.417 174.900 0.069 0.000 1.301 130 G CA -0.325 44.780 45.100 0.007 0.000 0.816 130 G HN 1.810 nan 8.290 nan 0.000 0.595 131 F N -1.502 118.431 119.950 -0.029 0.000 2.719 131 F HA 0.903 5.430 4.527 0.000 0.000 0.309 131 F C 0.544 176.318 175.800 -0.043 0.000 1.138 131 F CA 0.005 57.948 58.000 -0.095 0.000 0.943 131 F CB 1.095 39.968 39.000 -0.211 0.000 1.304 131 F HN 2.467 nan 8.300 nan 0.000 0.445 132 G N 1.462 110.375 108.800 0.188 0.000 2.318 132 G HA2 0.215 4.175 3.960 0.000 0.000 0.367 132 G HA3 0.215 4.175 3.960 0.000 0.000 0.367 132 G C -2.398 172.551 174.900 0.082 0.000 1.260 132 G CA -0.964 44.236 45.100 0.166 0.000 1.055 132 G HN 0.939 nan 8.290 nan 0.000 0.484 133 N N 0.102 118.871 118.700 0.116 0.000 2.296 133 N HA 0.386 5.126 4.740 0.000 0.000 0.294 133 N C 0.994 176.491 175.510 -0.021 0.000 1.033 133 N CA -0.537 52.520 53.050 0.011 0.000 0.839 133 N CB 2.073 40.590 38.487 0.051 0.000 1.395 133 N HN 0.679 nan 8.380 nan 0.000 0.479 134 Q N 0.655 120.263 119.800 -0.320 0.000 2.181 134 Q HA -0.191 4.149 4.340 0.000 0.000 0.205 134 Q C 1.340 177.359 176.000 0.031 0.000 0.980 134 Q CA 1.276 56.718 55.803 -0.602 0.000 0.862 134 Q CB 0.215 28.130 28.738 -1.373 0.000 0.905 134 Q HN 0.683 nan 8.270 nan 0.000 0.429 135 E N 0.313 120.521 120.200 0.013 0.000 2.347 135 E HA -0.114 4.236 4.350 0.000 0.000 0.196 135 E C 0.984 177.669 176.600 0.142 0.000 1.008 135 E CA 1.204 57.666 56.400 0.104 0.000 0.852 135 E CB 0.317 30.040 29.700 0.040 0.000 0.783 135 E HN 0.286 nan 8.360 nan 0.000 0.505 136 S N -0.800 115.007 115.700 0.178 0.000 3.896 136 S HA 0.216 4.686 4.470 0.000 0.000 0.190 136 S C -0.232 174.509 174.600 0.235 0.000 1.171 136 S CA -0.822 57.471 58.200 0.155 0.000 1.368 136 S CB 0.329 63.586 63.200 0.095 0.000 1.688 136 S HN 0.125 nan 8.310 nan 0.000 0.791 137 E N 1.160 121.496 120.200 0.227 0.000 2.266 137 E HA 0.655 5.005 4.350 0.000 0.000 0.277 137 E C -1.175 175.675 176.600 0.416 0.000 1.018 137 E CA -0.591 55.966 56.400 0.262 0.000 0.840 137 E CB 1.279 31.170 29.700 0.318 0.000 1.082 137 E HN 0.520 nan 8.360 nan 0.000 0.395 138 F N -0.771 119.363 119.950 0.306 0.000 2.773 138 F HA 0.508 5.035 4.527 0.000 0.000 0.314 138 F C -1.947 173.920 175.800 0.111 0.000 1.160 138 F CA -1.276 56.777 58.000 0.088 0.000 0.920 138 F CB 1.188 40.225 39.000 0.062 0.000 1.323 138 F HN 0.511 nan 8.300 nan 0.000 0.457 139 W N 4.808 125.888 121.300 -0.367 0.000 2.538 139 W HA 0.422 5.082 4.660 0.000 0.000 0.322 139 W C -0.375 176.094 176.519 -0.083 0.000 1.028 139 W CA -0.959 56.207 57.345 -0.299 0.000 1.228 139 W CB 2.213 31.154 29.460 -0.866 0.000 1.356 139 W HN 0.864 nan 8.180 nan 0.000 0.452 140 L N 5.310 126.348 121.223 -0.309 0.000 2.141 140 L HA 0.209 4.549 4.340 0.000 0.000 0.209 140 L C 0.794 177.480 176.870 -0.307 0.000 1.094 140 L CA 2.483 57.213 54.840 -0.182 0.000 0.763 140 L CB -0.640 41.358 42.059 -0.102 0.000 0.908 140 L HN 0.672 nan 8.230 nan 0.000 0.437 141 G N -1.513 106.947 108.800 -0.566 0.000 2.931 141 G HA2 -0.177 3.783 3.960 0.000 0.000 0.675 141 G HA3 -0.177 3.783 3.960 0.000 0.000 0.675 141 G C -0.026 174.698 174.900 -0.293 0.000 1.339 141 G CA -0.142 44.823 45.100 -0.225 0.000 0.866 141 G HN 0.068 nan 8.290 nan 0.000 0.616 142 N N 0.370 118.906 118.700 -0.273 0.000 2.120 142 N HA -0.092 4.648 4.740 0.000 0.000 0.188 142 N C 2.009 177.125 175.510 -0.656 0.000 1.024 142 N CA 1.582 54.234 53.050 -0.662 0.000 0.852 142 N CB -0.056 37.587 38.487 -1.407 0.000 1.003 142 N HN 0.765 nan 8.380 nan 0.000 0.424 143 E N 1.275 121.198 120.200 -0.463 0.000 2.077 143 E HA -0.074 4.276 4.350 0.000 0.000 0.193 143 E C 1.430 178.013 176.600 -0.029 0.000 0.989 143 E CA 1.142 57.510 56.400 -0.053 0.000 0.800 143 E CB -0.239 29.495 29.700 0.057 0.000 0.746 143 E HN 0.226 nan 8.360 nan 0.000 0.452 144 N N 0.148 118.776 118.700 -0.119 0.000 2.069 144 N HA -0.154 4.586 4.740 0.000 0.000 0.191 144 N C 1.921 177.319 175.510 -0.186 0.000 1.031 144 N CA 1.298 54.270 53.050 -0.130 0.000 0.852 144 N CB -0.364 38.036 38.487 -0.146 0.000 1.018 144 N HN 0.248 nan 8.380 nan 0.000 0.423 145 L N 0.246 121.319 121.223 -0.249 0.000 2.083 145 L HA -0.164 4.176 4.340 0.000 0.000 0.209 145 L C 2.490 179.254 176.870 -0.177 0.000 1.083 145 L CA 1.069 55.730 54.840 -0.298 0.000 0.752 145 L CB -0.600 41.250 42.059 -0.349 0.000 0.899 145 L HN 0.404 nan 8.230 nan 0.000 0.433 146 H N -0.120 118.869 119.070 -0.135 0.000 2.319 146 H HA -0.179 4.377 4.556 0.000 0.000 0.299 146 H C 2.158 177.452 175.328 -0.056 0.000 1.092 146 H CA 1.557 57.586 56.048 -0.032 0.000 1.302 146 H CB 0.332 30.186 29.762 0.153 0.000 1.373 146 H HN 0.338 nan 8.280 nan 0.000 0.497 147 Q N 0.756 120.409 119.800 -0.245 0.000 2.050 147 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 147 Q C 2.889 178.761 176.000 -0.213 0.000 0.980 147 Q CA 0.948 56.592 55.803 -0.265 0.000 0.840 147 Q CB -0.420 28.249 28.738 -0.116 0.000 0.898 147 Q HN 0.529 nan 8.270 nan 0.000 0.424 148 L N 0.550 121.632 121.223 -0.235 0.000 2.079 148 L HA -0.175 4.165 4.340 0.000 0.000 0.210 148 L C 2.230 178.921 176.870 -0.299 0.000 1.081 148 L CA 1.773 56.438 54.840 -0.292 0.000 0.752 148 L CB -0.632 41.080 42.059 -0.579 0.000 0.896 148 L HN 0.323 nan 8.230 nan 0.000 0.433 149 T N -3.842 110.495 114.554 -0.362 0.000 3.122 149 T HA 0.152 4.502 4.350 0.000 0.000 0.250 149 T C 1.596 176.274 174.700 -0.037 0.000 1.067 149 T CA -0.153 61.804 62.100 -0.239 0.000 0.966 149 T CB -0.080 68.619 68.868 -0.282 0.000 1.002 149 T HN 0.156 nan 8.240 nan 0.000 0.542 150 L N -0.132 121.030 121.223 -0.100 0.000 2.191 150 L HA 0.082 4.422 4.340 0.000 0.000 0.212 150 L C 1.379 178.268 176.870 0.031 0.000 1.103 150 L CA 1.152 55.946 54.840 -0.077 0.000 0.769 150 L CB -0.124 41.837 42.059 -0.163 0.000 0.908 150 L HN 0.448 nan 8.230 nan 0.000 0.438 151 Q N -1.615 118.253 119.800 0.113 0.000 2.416 151 Q HA 0.504 4.844 4.340 0.000 0.000 0.281 151 Q C -0.583 175.576 176.000 0.265 0.000 1.067 151 Q CA -0.021 55.865 55.803 0.138 0.000 0.809 151 Q CB 2.390 31.179 28.738 0.086 0.000 1.418 151 Q HN 0.108 nan 8.270 nan 0.000 0.411 152 G N 2.008 110.882 108.800 0.124 0.000 2.746 152 G HA2 -0.179 3.781 3.960 0.000 0.000 0.685 152 G HA3 -0.179 3.781 3.960 0.000 0.000 0.685 152 G C -1.360 173.546 174.900 0.009 0.000 1.350 152 G CA -0.679 44.409 45.100 -0.020 0.000 0.837 152 G HN 0.595 nan 8.290 nan 0.000 0.564 153 N N 0.050 118.630 118.700 -0.201 0.000 2.446 153 N HA 0.515 5.255 4.740 0.000 0.000 0.265 153 N C -1.175 174.237 175.510 -0.164 0.000 0.975 153 N CA -0.204 52.812 53.050 -0.058 0.000 0.928 153 N CB 1.095 39.552 38.487 -0.050 0.000 1.160 153 N HN 0.510 nan 8.380 nan 0.000 0.495 154 W N 0.988 122.328 121.300 0.066 0.000 2.411 154 W HA 0.318 4.978 4.660 0.000 0.000 0.317 154 W C 0.738 177.353 176.519 0.161 0.000 1.030 154 W CA -0.767 56.631 57.345 0.089 0.000 1.239 154 W CB 0.901 30.434 29.460 0.123 0.000 1.304 154 W HN 0.354 nan 8.180 nan 0.000 0.437 155 E N 3.015 123.402 120.200 0.311 0.000 2.313 155 E HA 0.295 4.645 4.350 0.000 0.000 0.276 155 E C -1.109 175.787 176.600 0.493 0.000 1.031 155 E CA -0.766 55.850 56.400 0.361 0.000 0.857 155 E CB 1.022 30.890 29.700 0.279 0.000 1.040 155 E HN 0.479 nan 8.360 nan 0.000 0.408 156 L N 4.949 126.472 121.223 0.501 0.000 2.275 156 L HA 0.360 4.700 4.340 0.000 0.000 0.288 156 L C -0.588 176.540 176.870 0.429 0.000 1.046 156 L CA -0.084 55.023 54.840 0.445 0.000 0.805 156 L CB 1.050 43.356 42.059 0.411 0.000 1.193 156 L HN 0.553 nan 8.230 nan 0.000 0.426 157 R N 4.318 124.960 120.500 0.237 0.000 2.437 157 R HA 0.715 5.056 4.340 0.000 0.000 0.310 157 R C -1.858 174.323 176.300 -0.199 0.000 0.955 157 R CA -0.673 55.344 56.100 -0.138 0.000 0.851 157 R CB 1.592 31.546 30.300 -0.578 0.000 1.161 157 R HN 0.551 nan 8.270 nan 0.000 0.446 158 V N 4.257 124.042 119.914 -0.215 0.000 2.417 158 V HA 0.320 4.440 4.120 0.000 0.000 0.291 158 V C -0.411 175.458 176.094 -0.374 0.000 1.024 158 V CA -0.619 61.517 62.300 -0.273 0.000 0.861 158 V CB 1.622 33.277 31.823 -0.280 0.000 0.985 158 V HN 0.822 nan 8.190 nan 0.000 0.436 159 E N 5.314 125.290 120.200 -0.373 0.000 2.158 159 E HA 0.658 5.008 4.350 0.000 0.000 0.271 159 E C -1.341 175.023 176.600 -0.393 0.000 0.911 159 E CA -0.556 55.643 56.400 -0.335 0.000 0.767 159 E CB 2.328 31.855 29.700 -0.290 0.000 1.120 159 E HN 0.494 nan 8.360 nan 0.000 0.405 160 L N 2.202 123.173 121.223 -0.420 0.000 2.362 160 L HA 0.515 4.855 4.340 0.000 0.000 0.271 160 L C -0.361 176.372 176.870 -0.229 0.000 1.002 160 L CA -0.703 53.818 54.840 -0.532 0.000 0.818 160 L CB 2.086 43.480 42.059 -1.109 0.000 1.298 160 L HN 0.533 nan 8.230 nan 0.000 0.420 161 E N 1.746 121.889 120.200 -0.094 0.000 2.246 161 E HA 0.269 4.619 4.350 0.000 0.000 0.266 161 E C -1.565 175.063 176.600 0.045 0.000 0.880 161 E CA -0.718 55.682 56.400 0.000 0.000 0.762 161 E CB 1.844 31.506 29.700 -0.063 0.000 1.180 161 E HN 0.669 nan 8.360 nan 0.000 0.416 162 D N 2.244 122.666 120.400 0.036 0.000 2.451 162 D HA 0.043 4.684 4.640 0.000 0.000 0.259 162 D C 0.481 176.670 176.300 -0.186 0.000 1.201 162 D CA -0.355 53.567 54.000 -0.130 0.000 1.028 162 D CB 0.272 41.029 40.800 -0.071 0.000 1.095 162 D HN 0.426 nan 8.370 nan 0.000 0.539 163 F N -1.143 118.791 119.950 -0.026 0.000 2.722 163 F HA 0.098 4.625 4.527 0.000 0.000 0.298 163 F C 1.550 177.348 175.800 -0.004 0.000 1.175 163 F CA 0.475 58.467 58.000 -0.014 0.000 1.462 163 F CB -0.634 38.344 39.000 -0.036 0.000 1.111 163 F HN 0.354 nan 8.300 nan 0.000 0.592 164 N N -1.104 117.666 118.700 0.117 0.000 2.236 164 N HA 0.190 4.930 4.740 0.000 0.000 0.196 164 N C 1.498 177.036 175.510 0.046 0.000 1.114 164 N CA 0.468 53.563 53.050 0.076 0.000 0.859 164 N CB 0.553 39.075 38.487 0.057 0.000 0.982 164 N HN 0.250 nan 8.380 nan 0.000 0.493 165 G N 0.994 109.811 108.800 0.029 0.000 2.175 165 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 165 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 165 G C -0.292 174.617 174.900 0.015 0.000 0.982 165 G CA -0.442 44.668 45.100 0.016 0.000 0.641 165 G HN 0.331 nan 8.290 nan 0.000 0.527 166 N N 0.779 119.493 118.700 0.023 0.000 2.454 166 N HA 0.457 5.197 4.740 0.000 0.000 0.260 166 N C 0.363 175.893 175.510 0.035 0.000 1.218 166 N CA 0.337 53.406 53.050 0.032 0.000 0.904 166 N CB 0.334 38.845 38.487 0.040 0.000 1.065 166 N HN 0.380 nan 8.380 nan 0.000 0.462 167 R N 1.200 121.720 120.500 0.033 0.000 2.437 167 R HA 0.417 4.757 4.340 0.000 0.000 0.310 167 R C -0.499 175.836 176.300 0.058 0.000 0.955 167 R CA -0.729 55.383 56.100 0.021 0.000 0.851 167 R CB 1.435 31.732 30.300 -0.004 0.000 1.161 167 R HN 0.596 nan 8.270 nan 0.000 0.446 168 T N -0.551 114.016 114.554 0.023 0.000 2.907 168 T HA 0.771 5.121 4.350 0.000 0.000 0.290 168 T C -0.470 174.218 174.700 -0.021 0.000 1.066 168 T CA -0.837 61.279 62.100 0.026 0.000 1.012 168 T CB 1.349 70.192 68.868 -0.042 0.000 1.184 168 T HN 0.449 nan 8.240 nan 0.000 0.522 169 F N -1.534 118.305 119.950 -0.185 0.000 2.692 169 F HA 0.960 5.487 4.527 0.000 0.000 0.320 169 F C -1.227 174.444 175.800 -0.215 0.000 1.123 169 F CA -1.802 56.026 58.000 -0.287 0.000 0.961 169 F CB 1.181 40.019 39.000 -0.270 0.000 1.383 169 F HN 0.970 nan 8.300 nan 0.000 0.483 170 A N 0.693 123.403 122.820 -0.183 0.000 2.488 170 A HA 0.730 5.050 4.320 0.000 0.000 0.295 170 A C -2.171 175.328 177.584 -0.141 0.000 1.045 170 A CA -0.560 51.473 52.037 -0.007 0.000 0.703 170 A CB 0.741 19.920 19.000 0.298 0.000 1.271 170 A HN 0.965 nan 8.150 nan 0.000 0.400 171 H N -0.029 118.997 119.070 -0.074 0.000 2.572 171 H HA 0.666 5.222 4.556 0.000 0.000 0.359 171 H C -1.615 173.516 175.328 -0.329 0.000 1.134 171 H CA -0.098 55.922 56.048 -0.047 0.000 1.187 171 H CB 1.551 31.314 29.762 0.002 0.000 1.597 171 H HN 0.630 nan 8.280 nan 0.000 0.524 172 Y N -0.027 120.477 120.300 0.339 0.000 2.425 172 Y HA 0.407 4.957 4.550 0.000 0.000 0.344 172 Y C 0.990 177.049 175.900 0.265 0.000 0.969 172 Y CA -0.885 57.397 58.100 0.304 0.000 1.052 172 Y CB 1.996 40.667 38.460 0.351 0.000 1.215 172 Y HN 0.816 nan 8.280 nan 0.000 0.451 173 A N 1.536 124.552 122.820 0.328 0.000 1.908 173 A HA -0.027 4.293 4.320 0.000 0.000 0.218 173 A C 0.929 178.662 177.584 0.248 0.000 1.181 173 A CA 2.185 54.359 52.037 0.229 0.000 0.627 173 A CB -0.621 18.477 19.000 0.163 0.000 0.818 173 A HN 0.747 nan 8.150 nan 0.000 0.445 174 T N -5.526 109.202 114.554 0.289 0.000 2.864 174 T HA 0.593 4.943 4.350 0.000 0.000 0.299 174 T C -1.054 173.854 174.700 0.346 0.000 1.166 174 T CA -0.554 61.718 62.100 0.287 0.000 1.007 174 T CB 1.650 70.633 68.868 0.192 0.000 1.219 174 T HN 0.693 nan 8.240 nan 0.000 0.506 175 F N 0.656 120.699 119.950 0.155 0.000 2.605 175 F HA 0.763 5.290 4.527 0.000 0.000 0.320 175 F C -0.899 174.896 175.800 -0.008 0.000 1.159 175 F CA -0.643 57.387 58.000 0.051 0.000 0.999 175 F CB 1.631 40.675 39.000 0.073 0.000 1.258 175 F HN 0.987 nan 8.300 nan 0.000 0.464 176 R N 6.622 126.732 120.500 -0.649 0.000 2.643 176 R HA 0.667 5.007 4.340 0.000 0.000 0.269 176 R C -2.298 173.643 176.300 -0.598 0.000 1.037 176 R CA -0.727 55.112 56.100 -0.435 0.000 0.894 176 R CB 1.903 32.118 30.300 -0.141 0.000 1.238 176 R HN 0.811 nan 8.270 nan 0.000 0.459 177 L N 4.607 125.637 121.223 -0.320 0.000 2.322 177 L HA 0.441 4.781 4.340 0.000 0.000 0.281 177 L C -0.382 176.545 176.870 0.096 0.000 1.014 177 L CA -1.169 53.599 54.840 -0.121 0.000 0.815 177 L CB 1.587 43.662 42.059 0.026 0.000 1.247 177 L HN 0.481 nan 8.230 nan 0.000 0.421 178 L N 1.566 122.808 121.223 0.031 0.000 2.475 178 L HA 0.400 4.740 4.340 0.000 0.000 0.250 178 L C 1.135 177.787 176.870 -0.363 0.000 1.224 178 L CA 0.496 55.310 54.840 -0.044 0.000 0.821 178 L CB 0.345 42.362 42.059 -0.070 0.000 1.141 178 L HN 0.636 nan 8.230 nan 0.000 0.494 179 G N -0.870 107.513 108.800 -0.694 0.000 0.000 179 G HA2 0.118 4.078 3.960 0.000 0.000 0.000 179 G HA3 0.118 4.078 3.960 0.000 0.000 0.000 179 G C 0.639 175.009 174.900 -0.883 0.000 0.000 179 G CA -0.108 44.355 45.100 -1.062 0.000 0.000 179 G HN 0.760 nan 8.290 nan 0.000 0.000 180 E N -1.390 118.279 120.200 -0.886 0.000 2.153 180 E HA -0.144 4.206 4.350 0.000 0.000 0.194 180 E C 2.337 178.652 176.600 -0.476 0.000 0.988 180 E CA 0.870 56.777 56.400 -0.821 0.000 0.811 180 E CB -0.044 29.470 29.700 -0.310 0.000 0.746 180 E HN 0.207 nan 8.360 nan 0.000 0.466 181 V N 1.143 120.818 119.914 -0.399 0.000 2.759 181 V HA -0.154 3.966 4.120 0.000 0.000 0.256 181 V C 0.696 176.464 176.094 -0.543 0.000 1.080 181 V CA 1.944 64.014 62.300 -0.382 0.000 1.101 181 V CB -0.120 31.560 31.823 -0.239 0.000 0.698 181 V HN 0.256 nan 8.190 nan 0.000 0.477 182 D N -1.012 119.110 120.400 -0.464 0.000 2.388 182 D HA 0.139 4.779 4.640 0.000 0.000 0.221 182 D C 0.307 176.459 176.300 -0.247 0.000 1.133 182 D CA -0.066 53.721 54.000 -0.354 0.000 0.831 182 D CB -0.125 40.561 40.800 -0.190 0.000 0.962 182 D HN 0.571 nan 8.370 nan 0.000 0.502 183 H N -0.182 118.798 119.070 -0.149 0.000 2.820 183 H HA -0.231 4.325 4.556 0.000 0.000 0.295 183 H C -0.290 175.269 175.328 0.384 0.000 1.187 183 H CA 0.639 56.748 56.048 0.100 0.000 1.144 183 H CB -2.581 27.046 29.762 -0.224 0.000 1.354 183 H HN 0.306 nan 8.280 nan 0.000 0.395 184 Y N -2.011 118.446 120.300 0.262 0.000 3.389 184 Y HA -0.288 4.262 4.550 0.000 0.000 0.213 184 Y C 1.330 177.424 175.900 0.323 0.000 1.272 184 Y CA 1.286 59.489 58.100 0.172 0.000 1.444 184 Y CB -1.844 36.647 38.460 0.051 0.000 1.445 184 Y HN 0.610 nan 8.280 nan 0.000 0.583 185 Q N 0.721 120.704 119.800 0.305 0.000 2.315 185 Q HA 0.228 4.568 4.340 0.000 0.000 0.289 185 Q C -0.003 176.038 176.000 0.068 0.000 1.044 185 Q CA -0.453 55.507 55.803 0.260 0.000 0.920 185 Q CB 0.520 29.327 28.738 0.116 0.000 1.214 185 Q HN 0.437 nan 8.270 nan 0.000 0.392 186 L N 3.898 125.027 121.223 -0.157 0.000 2.360 186 L HA 0.394 4.734 4.340 0.000 0.000 0.276 186 L C -0.976 175.660 176.870 -0.390 0.000 1.121 186 L CA 0.460 54.925 54.840 -0.626 0.000 0.845 186 L CB 0.833 42.107 42.059 -1.309 0.000 1.143 186 L HN 0.637 nan 8.230 nan 0.000 0.452 187 A N 6.353 128.926 122.820 -0.411 0.000 2.316 187 A HA 0.588 4.908 4.320 0.000 0.000 0.324 187 A C -1.080 176.342 177.584 -0.270 0.000 1.375 187 A CA -0.483 51.401 52.037 -0.255 0.000 0.882 187 A CB 0.222 19.121 19.000 -0.169 0.000 1.152 187 A HN 0.652 nan 8.150 nan 0.000 0.512 188 L N 2.864 123.978 121.223 -0.181 0.000 2.322 188 L HA 0.767 5.107 4.340 0.000 0.000 0.281 188 L C 0.754 177.659 176.870 0.059 0.000 1.014 188 L CA 0.137 54.926 54.840 -0.084 0.000 0.815 188 L CB 1.623 43.588 42.059 -0.157 0.000 1.247 188 L HN 0.648 nan 8.230 nan 0.000 0.421 189 G N 2.409 111.308 108.800 0.165 0.000 2.588 189 G HA2 0.481 4.441 3.960 0.000 0.000 0.278 189 G HA3 0.481 4.441 3.960 0.000 0.000 0.278 189 G C -0.623 174.463 174.900 0.310 0.000 1.307 189 G CA -0.118 45.107 45.100 0.209 0.000 1.016 189 G HN 0.852 nan 8.290 nan 0.000 0.503 190 K N -0.598 119.958 120.400 0.260 0.000 2.401 190 K HA 0.371 4.691 4.320 0.000 0.000 0.278 190 K C -0.129 176.676 176.600 0.342 0.000 1.018 190 K CA -0.686 55.772 56.287 0.285 0.000 0.981 190 K CB 0.115 32.725 32.500 0.184 0.000 0.933 190 K HN 0.586 nan 8.250 nan 0.000 0.477 191 F N 3.411 123.494 119.950 0.221 0.000 2.590 191 F HA 0.084 4.611 4.527 0.000 0.000 0.389 191 F C 1.592 177.393 175.800 0.001 0.000 1.049 191 F CA 0.828 58.808 58.000 -0.033 0.000 1.199 191 F CB 0.373 39.364 39.000 -0.014 0.000 1.058 191 F HN 0.664 nan 8.300 nan 0.000 0.556 192 S N 3.208 118.578 115.700 -0.550 0.000 2.357 192 S HA 0.292 4.762 4.470 0.000 0.000 0.209 192 S C -0.058 174.182 174.600 -0.600 0.000 1.023 192 S CA 0.200 58.173 58.200 -0.378 0.000 0.933 192 S CB -0.044 63.042 63.200 -0.189 0.000 0.897 192 S HN 0.717 nan 8.310 nan 0.000 0.529 193 E N -1.213 118.522 120.200 -0.775 0.000 2.407 193 E HA 0.616 4.966 4.350 0.000 0.000 0.279 193 E C -1.318 175.068 176.600 -0.357 0.000 1.012 193 E CA -0.551 55.531 56.400 -0.531 0.000 0.800 193 E CB 2.207 31.844 29.700 -0.106 0.000 1.276 193 E HN 0.634 nan 8.360 nan 0.000 0.452 194 G N -0.097 108.584 108.800 -0.198 0.000 2.299 194 G HA2 0.189 4.149 3.960 0.000 0.000 0.312 194 G HA3 0.189 4.149 3.960 0.000 0.000 0.312 194 G C 0.243 174.831 174.900 -0.520 0.000 1.654 194 G CA -0.109 44.636 45.100 -0.591 0.000 0.912 194 G HN 0.481 nan 8.290 nan 0.000 0.667 195 T N -1.037 112.871 114.554 -1.077 0.000 3.051 195 T HA 0.174 4.524 4.350 0.000 0.000 0.269 195 T C 2.159 176.747 174.700 -0.186 0.000 1.127 195 T CA 1.930 63.786 62.100 -0.407 0.000 1.107 195 T CB 0.265 68.986 68.868 -0.245 0.000 0.898 195 T HN 1.274 nan 8.240 nan 0.000 0.517 196 A N 0.979 123.671 122.820 -0.213 0.000 2.178 196 A HA 0.618 4.938 4.320 0.000 0.000 0.211 196 A C 1.502 179.243 177.584 0.263 0.000 1.157 196 A CA 0.420 52.454 52.037 -0.005 0.000 0.780 196 A CB -0.896 17.935 19.000 -0.283 0.000 0.828 196 A HN 1.335 nan 8.150 nan 0.000 0.476 197 G N -0.456 108.467 108.800 0.205 0.000 2.829 197 G HA2 -0.061 3.899 3.960 0.000 0.000 0.628 197 G HA3 -0.061 3.899 3.960 0.000 0.000 0.628 197 G C -0.802 174.136 174.900 0.064 0.000 1.412 197 G CA -0.054 45.124 45.100 0.129 0.000 0.864 197 G HN 0.538 nan 8.290 nan 0.000 0.544 198 D N -0.502 119.599 120.400 -0.498 0.000 2.317 198 D HA 0.643 5.283 4.640 0.000 0.000 0.234 198 D C 0.760 176.897 176.300 -0.271 0.000 1.112 198 D CA 0.171 53.838 54.000 -0.555 0.000 0.840 198 D CB 0.937 41.065 40.800 -1.119 0.000 1.078 198 D HN 0.392 nan 8.370 nan 0.000 0.486 199 S N 3.067 118.547 115.700 -0.367 0.000 3.009 199 S HA 0.112 4.582 4.470 0.000 0.000 0.254 199 S C 0.641 175.014 174.600 -0.378 0.000 1.004 199 S CA -0.373 57.417 58.200 -0.685 0.000 1.119 199 S CB 0.473 62.721 63.200 -1.587 0.000 1.075 199 S HN 0.434 nan 8.310 nan 0.000 0.618 200 L N 0.446 121.652 121.223 -0.029 0.000 2.840 200 L HA 0.459 4.799 4.340 0.000 0.000 0.249 200 L C 1.834 178.773 176.870 0.115 0.000 1.119 200 L CA 0.830 55.756 54.840 0.143 0.000 0.930 200 L CB -0.296 41.776 42.059 0.022 0.000 1.295 200 L HN 0.108 nan 8.230 nan 0.000 0.534 201 S N 0.053 115.828 115.700 0.125 0.000 2.387 201 S HA -0.199 4.271 4.470 0.000 0.000 0.230 201 S C 1.833 176.462 174.600 0.048 0.000 1.035 201 S CA 1.890 60.158 58.200 0.113 0.000 1.014 201 S CB -0.418 62.875 63.200 0.154 0.000 0.836 201 S HN 0.453 nan 8.310 nan 0.000 0.466 202 L N 1.125 122.350 121.223 0.004 0.000 2.127 202 L HA -0.127 4.213 4.340 0.000 0.000 0.211 202 L C 1.580 178.376 176.870 -0.124 0.000 1.089 202 L CA 1.991 56.770 54.840 -0.102 0.000 0.757 202 L CB -0.536 41.388 42.059 -0.224 0.000 0.899 202 L HN 0.328 nan 8.230 nan 0.000 0.434 203 H N -1.858 117.259 119.070 0.079 0.000 2.551 203 H HA 0.229 4.785 4.556 0.000 0.000 0.266 203 H C 1.124 176.433 175.328 -0.032 0.000 0.964 203 H CA 0.433 56.541 56.048 0.099 0.000 1.180 203 H CB 0.064 29.940 29.762 0.190 0.000 1.408 203 H HN 0.282 nan 8.280 nan 0.000 0.563 204 S N -0.203 115.501 115.700 0.007 0.000 2.558 204 S HA 0.246 4.717 4.470 0.000 0.000 0.288 204 S C 1.482 176.066 174.600 -0.027 0.000 1.318 204 S CA 0.780 58.932 58.200 -0.079 0.000 1.056 204 S CB -0.043 63.124 63.200 -0.055 0.000 0.853 204 S HN 0.808 nan 8.310 nan 0.000 0.505 205 G N 4.110 112.880 108.800 -0.049 0.000 2.179 205 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 205 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 205 G C 0.058 174.994 174.900 0.060 0.000 0.977 205 G CA 0.303 45.404 45.100 0.002 0.000 0.641 205 G HN 0.767 nan 8.290 nan 0.000 0.533 206 R N 1.067 121.631 120.500 0.106 0.000 2.540 206 R HA 0.526 4.866 4.340 0.000 0.000 0.287 206 R C -2.384 174.119 176.300 0.339 0.000 0.980 206 R CA -1.834 54.394 56.100 0.212 0.000 0.966 206 R CB 1.634 32.095 30.300 0.268 0.000 1.106 206 R HN 0.146 nan 8.270 nan 0.000 0.480 207 P HA -0.004 nan 4.420 nan 0.000 0.274 207 P C -0.799 176.802 177.300 0.502 0.000 1.237 207 P CA -0.218 63.135 63.100 0.422 0.000 0.793 207 P CB 0.548 32.409 31.700 0.267 0.000 0.977 208 F N 1.280 121.451 119.950 0.369 0.000 2.418 208 F HA 0.285 4.812 4.527 0.000 0.000 0.341 208 F C 0.300 176.295 175.800 0.325 0.000 1.120 208 F CA 1.107 59.123 58.000 0.026 0.000 1.232 208 F CB 0.644 39.591 39.000 -0.088 0.000 1.175 208 F HN 0.154 nan 8.300 nan 0.000 0.569 209 T N 3.583 117.914 114.554 -0.372 0.000 2.881 209 T HA 0.503 4.853 4.350 0.000 0.000 0.290 209 T C -0.511 174.028 174.700 -0.268 0.000 1.000 209 T CA -0.657 61.385 62.100 -0.096 0.000 0.978 209 T CB 1.398 70.307 68.868 0.068 0.000 0.997 209 T HN 0.750 nan 8.240 nan 0.000 0.443 210 T N -0.356 114.167 114.554 -0.052 0.000 2.910 210 T HA 0.432 4.782 4.350 0.000 0.000 0.287 210 T C 1.091 175.713 174.700 -0.130 0.000 1.050 210 T CA -0.912 61.124 62.100 -0.107 0.000 1.011 210 T CB 0.752 69.611 68.868 -0.016 0.000 1.195 210 T HN 0.617 nan 8.240 nan 0.000 0.540 211 Y N 0.536 120.723 120.300 -0.189 0.000 2.403 211 Y HA 0.041 4.591 4.550 0.000 0.000 0.291 211 Y C 1.309 177.144 175.900 -0.108 0.000 1.143 211 Y CA 1.344 59.344 58.100 -0.168 0.000 1.257 211 Y CB -0.660 37.584 38.460 -0.360 0.000 0.984 211 Y HN 0.643 nan 8.280 nan 0.000 0.550 212 D N 0.406 120.447 120.400 -0.598 0.000 2.440 212 D HA 0.353 4.993 4.640 0.000 0.000 0.216 212 D C 0.075 176.212 176.300 -0.273 0.000 1.150 212 D CA 0.280 54.046 54.000 -0.390 0.000 0.832 212 D CB 0.238 40.732 40.800 -0.509 0.000 0.992 212 D HN 0.353 nan 8.370 nan 0.000 0.502 213 A N 0.940 123.586 122.820 -0.289 0.000 2.872 213 A HA 0.291 4.611 4.320 0.000 0.000 0.305 213 A C -1.346 175.816 177.584 -0.702 0.000 1.171 213 A CA -0.787 50.967 52.037 -0.472 0.000 0.782 213 A CB 0.701 19.442 19.000 -0.433 0.000 1.329 213 A HN -0.004 nan 8.150 nan 0.000 0.432 214 D N 1.384 121.412 120.400 -0.619 0.000 2.316 214 D HA 0.288 4.928 4.640 0.000 0.000 0.245 214 D C 0.240 176.154 176.300 -0.644 0.000 1.171 214 D CA 0.246 53.959 54.000 -0.478 0.000 0.856 214 D CB 0.453 41.117 40.800 -0.227 0.000 1.090 214 D HN 0.559 nan 8.370 nan 0.000 0.476 215 H N 1.974 120.973 119.070 -0.118 0.000 3.052 215 H HA 0.137 4.693 4.556 0.000 0.000 0.257 215 H C -0.209 175.114 175.328 -0.009 0.000 1.193 215 H CA -0.441 55.526 56.048 -0.135 0.000 1.072 215 H CB 0.218 29.825 29.762 -0.258 0.000 1.685 215 H HN 0.471 nan 8.280 nan 0.000 0.630 216 D N 0.612 121.073 120.400 0.101 0.000 2.414 216 D HA 0.023 4.663 4.640 0.000 0.000 0.251 216 D C 1.161 177.520 176.300 0.099 0.000 1.252 216 D CA -0.395 53.692 54.000 0.146 0.000 0.999 216 D CB 0.651 41.554 40.800 0.171 0.000 1.093 216 D HN -0.020 nan 8.370 nan 0.000 0.515 217 S N -1.829 113.933 115.700 0.104 0.000 2.685 217 S HA 0.234 4.704 4.470 0.000 0.000 0.240 217 S C 0.205 174.831 174.600 0.042 0.000 0.967 217 S CA -0.611 57.629 58.200 0.067 0.000 1.009 217 S CB -0.869 62.371 63.200 0.068 0.000 0.776 217 S HN 0.494 nan 8.310 nan 0.000 0.467 218 S N 1.667 117.387 115.700 0.033 0.000 2.568 218 S HA 0.413 4.883 4.470 0.000 0.000 0.302 218 S C 0.808 175.407 174.600 -0.002 0.000 1.082 218 S CA -0.750 57.455 58.200 0.009 0.000 1.009 218 S CB 0.830 64.028 63.200 -0.002 0.000 1.069 218 S HN 0.467 nan 8.310 nan 0.000 0.500 219 N N 2.023 120.718 118.700 -0.008 0.000 2.521 219 N HA 0.081 4.821 4.740 0.000 0.000 0.188 219 N C 0.169 175.668 175.510 -0.017 0.000 1.146 219 N CA 0.027 53.070 53.050 -0.011 0.000 0.893 219 N CB -0.206 38.275 38.487 -0.010 0.000 0.975 219 N HN 0.265 nan 8.380 nan 0.000 0.451 220 S N 0.047 115.733 115.700 -0.022 0.000 2.837 220 S HA 0.292 4.762 4.470 0.000 0.000 0.314 220 S C -0.607 173.972 174.600 -0.035 0.000 1.098 220 S CA -0.860 57.324 58.200 -0.027 0.000 0.903 220 S CB 1.117 64.299 63.200 -0.030 0.000 1.310 220 S HN 0.209 nan 8.310 nan 0.000 0.581 221 N N 0.617 119.296 118.700 -0.035 0.000 2.546 221 N HA 0.221 4.961 4.740 0.000 0.000 0.238 221 N C 0.569 176.032 175.510 -0.079 0.000 0.984 221 N CA -0.287 52.738 53.050 -0.043 0.000 0.935 221 N CB 0.319 38.798 38.487 -0.013 0.000 1.122 221 N HN 0.509 nan 8.380 nan 0.000 0.510 222 c N 2.309 120.817 118.600 -0.154 0.000 2.403 222 c HA -0.159 4.411 4.570 0.000 0.000 0.277 222 c C 2.575 176.363 174.090 -0.503 0.000 1.248 222 c CA 1.418 57.516 56.329 -0.386 0.000 1.762 222 c CB -1.242 40.918 42.510 -0.584 0.000 2.014 222 c HN 0.847 nan 8.230 nan 0.000 0.486 223 A N -0.084 122.578 122.820 -0.263 0.000 1.933 223 A HA -0.090 4.230 4.320 0.000 0.000 0.218 223 A C 2.238 179.942 177.584 0.200 0.000 1.175 223 A CA 2.202 54.269 52.037 0.049 0.000 0.628 223 A CB -0.534 18.566 19.000 0.168 0.000 0.814 223 A HN 0.407 nan 8.150 nan 0.000 0.444 224 V N -0.156 119.851 119.914 0.155 0.000 2.346 224 V HA -0.203 3.917 4.120 0.000 0.000 0.244 224 V C 2.948 179.095 176.094 0.088 0.000 1.037 224 V CA 1.851 64.279 62.300 0.212 0.000 1.029 224 V CB -1.170 30.750 31.823 0.161 0.000 0.663 224 V HN 0.628 nan 8.190 nan 0.000 0.454 225 I N 0.896 121.471 120.570 0.008 0.000 2.179 225 I HA -0.103 4.067 4.170 0.000 0.000 0.242 225 I C 2.491 178.604 176.117 -0.006 0.000 1.088 225 I CA 2.630 63.919 61.300 -0.019 0.000 1.357 225 I CB -1.171 36.799 38.000 -0.051 0.000 1.051 225 I HN 0.343 nan 8.210 nan 0.000 0.409 226 V N -3.724 116.184 119.914 -0.010 0.000 3.647 226 V HA 0.178 4.298 4.120 0.000 0.000 0.279 226 V C 1.141 177.304 176.094 0.115 0.000 1.314 226 V CA 0.692 63.030 62.300 0.062 0.000 1.125 226 V CB -1.576 30.328 31.823 0.135 0.000 0.907 226 V HN 0.917 nan 8.190 nan 0.000 0.434 227 H N 0.267 119.330 119.070 -0.013 0.000 2.750 227 H HA -0.124 4.432 4.556 0.000 0.000 0.327 227 H C 0.372 175.821 175.328 0.201 0.000 1.199 227 H CA 0.821 56.826 56.048 -0.072 0.000 1.149 227 H CB -1.045 28.500 29.762 -0.361 0.000 1.543 227 H HN 0.845 nan 8.280 nan 0.000 0.427 228 G N -0.531 108.460 108.800 0.319 0.000 2.694 228 G HA2 0.786 4.746 3.960 0.000 0.000 0.246 228 G HA3 0.786 4.746 3.960 0.000 0.000 0.246 228 G C -1.611 173.411 174.900 0.203 0.000 1.205 228 G CA -0.097 45.177 45.100 0.291 0.000 0.891 228 G HN 0.907 nan 8.290 nan 0.000 0.515 229 A N -1.317 121.478 122.820 -0.042 0.000 2.555 229 A HA 0.746 5.066 4.320 0.000 0.000 0.297 229 A C -1.568 175.463 177.584 -0.922 0.000 1.060 229 A CA -0.255 51.436 52.037 -0.577 0.000 0.710 229 A CB 0.938 19.296 19.000 -1.071 0.000 1.282 229 A HN 1.439 nan 8.150 nan 0.000 0.399 230 W N 1.759 121.859 121.300 -1.999 0.000 2.900 230 W HA 0.301 4.961 4.660 0.000 0.000 0.382 230 W C -1.405 174.189 176.519 -1.542 0.000 1.108 230 W CA -0.664 55.600 57.345 -1.802 0.000 1.132 230 W CB 0.683 29.218 29.460 -1.543 0.000 1.474 230 W HN 0.752 nan 8.180 nan 0.000 0.566 231 W N 4.015 124.900 121.300 -0.692 0.000 1.603 231 W HA 0.182 4.842 4.660 0.000 0.000 0.392 231 W C -0.662 175.969 176.519 0.186 0.000 0.661 231 W CA -0.364 56.869 57.345 -0.185 0.000 2.021 231 W CB -1.000 28.393 29.460 -0.110 0.000 1.759 231 W HN 0.016 nan 8.180 nan 0.000 0.334 232 Y N 0.975 121.497 120.300 0.369 0.000 2.597 232 Y HA 0.093 4.643 4.550 0.000 0.000 0.336 232 Y C 1.110 177.206 175.900 0.327 0.000 1.216 232 Y CA 0.509 58.866 58.100 0.428 0.000 1.463 232 Y CB 0.422 39.020 38.460 0.229 0.000 1.303 232 Y HN 0.243 nan 8.280 nan 0.000 0.576 233 A N 1.352 124.446 122.820 0.456 0.000 2.930 233 A HA 0.417 4.737 4.320 0.000 0.000 0.213 233 A C 0.299 177.985 177.584 0.169 0.000 2.276 233 A CA 0.567 52.736 52.037 0.221 0.000 1.182 233 A CB -0.153 18.898 19.000 0.086 0.000 1.301 233 A HN 0.507 nan 8.150 nan 0.000 0.481 234 S N -2.009 113.753 115.700 0.104 0.000 2.605 234 S HA 0.360 4.830 4.470 0.000 0.000 0.142 234 S C -0.299 174.295 174.600 -0.010 0.000 1.452 234 S CA -0.212 58.012 58.200 0.041 0.000 1.240 234 S CB -0.029 63.181 63.200 0.017 0.000 1.538 234 S HN 0.505 nan 8.310 nan 0.000 0.394 235 c N 1.566 120.153 118.600 -0.022 0.000 2.378 235 c HA 0.543 5.113 4.570 0.000 0.000 0.389 235 c C -0.029 174.313 174.090 0.421 0.000 1.394 235 c CA 0.089 56.484 56.329 0.110 0.000 2.275 235 c CB -0.377 42.122 42.510 -0.018 0.000 2.567 235 c HN 0.863 nan 8.230 nan 0.000 0.556 236 Y N -1.771 118.686 120.300 0.263 0.000 2.689 236 Y HA 0.611 5.161 4.550 0.000 0.000 0.333 236 Y C 0.242 176.279 175.900 0.228 0.000 1.208 236 Y CA -1.151 57.215 58.100 0.444 0.000 1.055 236 Y CB 0.487 39.248 38.460 0.501 0.000 1.304 236 Y HN -0.197 nan 8.280 nan 0.000 0.455 237 R N 0.432 121.311 120.500 0.632 0.000 2.446 237 R HA 0.360 4.700 4.340 0.000 0.000 0.254 237 R C -0.724 175.735 176.300 0.265 0.000 0.918 237 R CA 0.569 56.858 56.100 0.315 0.000 1.069 237 R CB 0.905 31.247 30.300 0.070 0.000 1.194 237 R HN 0.767 nan 8.270 nan 0.000 0.534 238 S N -0.446 115.452 115.700 0.330 0.000 2.540 238 S HA 0.421 4.891 4.470 0.000 0.000 0.275 238 S C -0.767 173.263 174.600 -0.950 0.000 1.123 238 S CA -0.920 57.172 58.200 -0.180 0.000 0.907 238 S CB 2.064 65.189 63.200 -0.126 0.000 1.081 238 S HN 0.044 nan 8.310 nan 0.000 0.476 239 N N 1.240 119.280 118.700 -1.100 0.000 2.636 239 N HA 0.298 5.038 4.740 0.000 0.000 0.287 239 N C 0.095 175.066 175.510 -0.897 0.000 1.817 239 N CA -0.241 51.995 53.050 -1.357 0.000 0.842 239 N CB -0.137 37.481 38.487 -1.448 0.000 1.353 239 N HN 0.679 nan 8.380 nan 0.000 0.500 240 L N -0.716 119.861 121.223 -1.076 0.000 2.456 240 L HA 0.091 4.431 4.340 0.000 0.000 0.224 240 L C 0.753 177.499 176.870 -0.207 0.000 1.148 240 L CA 0.586 55.178 54.840 -0.414 0.000 0.825 240 L CB -0.075 41.915 42.059 -0.115 0.000 0.937 240 L HN 0.266 nan 8.230 nan 0.000 0.450 241 N N 0.405 119.007 118.700 -0.163 0.000 2.268 241 N HA 0.089 4.829 4.740 0.000 0.000 0.204 241 N C 0.787 176.348 175.510 0.085 0.000 1.124 241 N CA 0.144 53.253 53.050 0.100 0.000 0.838 241 N CB 0.395 39.088 38.487 0.343 0.000 0.994 241 N HN 0.181 nan 8.380 nan 0.000 0.489 242 G N 0.003 108.763 108.800 -0.066 0.000 2.621 242 G HA2 0.127 4.087 3.960 0.000 0.000 0.271 242 G HA3 0.127 4.087 3.960 0.000 0.000 0.271 242 G C 0.060 175.016 174.900 0.094 0.000 1.236 242 G CA -0.546 44.560 45.100 0.009 0.000 0.958 242 G HN 0.185 nan 8.290 nan 0.000 0.512 243 R N -0.536 120.038 120.500 0.124 0.000 2.484 243 R HA 0.051 4.391 4.340 0.000 0.000 0.293 243 R C -0.618 175.769 176.300 0.145 0.000 1.023 243 R CA -0.309 55.863 56.100 0.120 0.000 1.037 243 R CB 0.001 30.221 30.300 -0.132 0.000 0.951 243 R HN 0.542 nan 8.270 nan 0.000 0.418 244 Y N 2.696 123.058 120.300 0.104 0.000 2.480 244 Y HA 0.243 4.793 4.550 0.000 0.000 0.338 244 Y C -0.325 175.739 175.900 0.273 0.000 1.220 244 Y CA 0.559 58.745 58.100 0.144 0.000 1.430 244 Y CB 0.970 39.497 38.460 0.111 0.000 1.311 244 Y HN 0.702 nan 8.280 nan 0.000 0.575 245 A N 4.566 127.229 122.820 -0.261 0.000 2.359 245 A HA 0.513 4.833 4.320 0.000 0.000 0.303 245 A C -0.172 177.364 177.584 -0.078 0.000 1.066 245 A CA -0.657 51.341 52.037 -0.065 0.000 0.730 245 A CB 0.960 19.881 19.000 -0.132 0.000 1.211 245 A HN 0.682 nan 8.150 nan 0.000 0.439 246 V N 1.340 121.312 119.914 0.097 0.000 3.217 246 V HA 0.061 4.181 4.120 0.000 0.000 0.264 246 V C 1.055 177.055 176.094 -0.157 0.000 1.135 246 V CA 1.614 64.038 62.300 0.207 0.000 1.142 246 V CB -1.453 30.476 31.823 0.176 0.000 0.754 246 V HN 1.026 nan 8.190 nan 0.000 0.484 247 S N -2.098 113.252 115.700 -0.583 0.000 2.656 247 S HA 0.631 5.101 4.470 0.000 0.000 0.273 247 S C 0.601 174.606 174.600 -0.993 0.000 1.168 247 S CA 0.115 57.635 58.200 -1.134 0.000 0.817 247 S CB 1.766 64.648 63.200 -0.530 0.000 1.146 247 S HN 0.188 nan 8.310 nan 0.000 0.475 248 E N 0.188 119.888 120.200 -0.833 0.000 2.208 248 E HA 0.225 4.575 4.350 0.000 0.000 0.193 248 E C 2.000 178.447 176.600 -0.255 0.000 0.988 248 E CA 1.541 57.724 56.400 -0.362 0.000 0.828 248 E CB -1.032 28.550 29.700 -0.196 0.000 0.763 248 E HN 1.082 nan 8.360 nan 0.000 0.478 249 A N 0.283 122.939 122.820 -0.273 0.000 2.016 249 A HA 0.480 4.800 4.320 0.000 0.000 0.217 249 A C 2.558 180.018 177.584 -0.206 0.000 1.162 249 A CA 1.517 53.438 52.037 -0.193 0.000 0.662 249 A CB -0.112 18.791 19.000 -0.162 0.000 0.812 249 A HN 0.932 nan 8.150 nan 0.000 0.450 250 A N -0.576 122.086 122.820 -0.264 0.000 2.275 250 A HA 0.626 4.947 4.320 0.000 0.000 0.212 250 A C 1.246 178.544 177.584 -0.478 0.000 1.201 250 A CA 0.542 52.405 52.037 -0.289 0.000 0.843 250 A CB -0.847 18.017 19.000 -0.227 0.000 0.873 250 A HN 0.916 nan 8.150 nan 0.000 0.492 251 A N 0.318 122.904 122.820 -0.391 0.000 2.555 251 A HA 0.372 4.692 4.320 0.000 0.000 0.233 251 A C -0.022 177.287 177.584 -0.459 0.000 1.060 251 A CA 0.287 52.089 52.037 -0.392 0.000 0.759 251 A CB -0.245 18.635 19.000 -0.200 0.000 0.995 251 A HN 0.692 nan 8.150 nan 0.000 0.506 252 H N 0.561 119.586 119.070 -0.075 0.000 2.595 252 H HA 0.601 5.157 4.556 0.000 0.000 0.346 252 H C 1.527 176.811 175.328 -0.074 0.000 1.181 252 H CA -0.072 55.932 56.048 -0.073 0.000 1.242 252 H CB 0.958 30.679 29.762 -0.068 0.000 1.652 252 H HN 0.725 nan 8.280 nan 0.000 0.548 253 K N 0.346 120.784 120.400 0.064 0.000 2.034 253 K HA -0.108 4.212 4.320 0.000 0.000 0.214 253 K C 0.857 177.478 176.600 0.036 0.000 1.051 253 K CA 2.149 58.440 56.287 0.006 0.000 0.931 253 K CB -1.305 31.192 32.500 -0.004 0.000 0.715 253 K HN 0.618 nan 8.250 nan 0.000 0.446 254 Y N -0.696 119.655 120.300 0.085 0.000 2.328 254 Y HA 0.596 5.146 4.550 0.000 0.000 0.336 254 Y C 0.783 176.756 175.900 0.123 0.000 0.960 254 Y CA -1.263 56.927 58.100 0.150 0.000 1.134 254 Y CB 1.418 39.994 38.460 0.193 0.000 1.166 254 Y HN 0.619 nan 8.280 nan 0.000 0.464 255 G N 0.289 109.158 108.800 0.115 0.000 3.085 255 G HA2 0.490 4.450 3.960 0.000 0.000 0.264 255 G HA3 0.490 4.450 3.960 0.000 0.000 0.264 255 G C -0.606 174.294 174.900 0.000 0.000 1.206 255 G CA -0.862 44.289 45.100 0.086 0.000 0.809 255 G HN 0.898 nan 8.290 nan 0.000 0.592 256 I N 2.555 123.129 120.570 0.007 0.000 2.352 256 I HA 0.162 4.332 4.170 0.000 0.000 0.303 256 I C -0.701 175.485 176.117 0.114 0.000 1.194 256 I CA 0.119 61.409 61.300 -0.017 0.000 1.518 256 I CB -0.513 37.471 38.000 -0.027 0.000 1.489 256 I HN 0.090 nan 8.210 nan 0.000 0.702 257 D N 4.651 125.091 120.400 0.067 0.000 2.269 257 D HA 0.357 4.997 4.640 0.000 0.000 0.244 257 D C -0.960 175.557 176.300 0.362 0.000 0.992 257 D CA -0.298 53.850 54.000 0.248 0.000 0.894 257 D CB 2.574 43.523 40.800 0.248 0.000 1.248 257 D HN 0.391 nan 8.370 nan 0.000 0.468 258 W N 1.470 122.933 121.300 0.273 0.000 2.664 258 W HA 0.373 5.033 4.660 0.000 0.000 0.314 258 W C 0.109 176.769 176.519 0.235 0.000 1.010 258 W CA -0.685 56.793 57.345 0.223 0.000 1.306 258 W CB 1.415 30.977 29.460 0.169 0.000 1.254 258 W HN 0.555 nan 8.180 nan 0.000 0.404 259 A N 2.753 125.596 122.820 0.038 0.000 1.892 259 A HA -0.273 4.047 4.320 0.000 0.000 0.218 259 A C 2.003 179.633 177.584 0.077 0.000 1.188 259 A CA 2.804 54.877 52.037 0.061 0.000 0.631 259 A CB -0.811 18.182 19.000 -0.011 0.000 0.822 259 A HN 0.725 nan 8.150 nan 0.000 0.447 260 S N -1.041 114.660 115.700 0.003 0.000 2.561 260 S HA 0.270 4.740 4.470 0.000 0.000 0.225 260 S C 1.432 176.179 174.600 0.245 0.000 0.977 260 S CA 0.795 59.046 58.200 0.084 0.000 0.926 260 S CB -0.341 62.867 63.200 0.013 0.000 0.769 260 S HN 0.706 nan 8.310 nan 0.000 0.533 261 G N 2.019 111.076 108.800 0.429 0.000 2.593 261 G HA2 0.221 4.181 3.960 0.000 0.000 0.212 261 G HA3 0.221 4.181 3.960 0.000 0.000 0.212 261 G C 1.288 176.352 174.900 0.273 0.000 1.934 261 G CA -0.508 44.858 45.100 0.442 0.000 0.861 261 G HN 0.376 nan 8.290 nan 0.000 0.629 262 R N 0.427 121.088 120.500 0.267 0.000 2.280 262 R HA 0.310 4.650 4.340 0.000 0.000 0.195 262 R C 0.995 177.389 176.300 0.157 0.000 0.935 262 R CA 0.573 56.716 56.100 0.071 0.000 1.033 262 R CB 0.151 30.359 30.300 -0.153 0.000 0.964 262 R HN 0.687 nan 8.270 nan 0.000 0.489 263 G N 0.924 109.872 108.800 0.247 0.000 2.730 263 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 263 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 263 G C -0.326 174.731 174.900 0.263 0.000 1.343 263 G CA -0.808 44.446 45.100 0.257 0.000 0.826 263 G HN 0.005 nan 8.290 nan 0.000 0.582 264 V N 1.777 121.792 119.914 0.169 0.000 2.584 264 V HA 0.366 4.486 4.120 0.000 0.000 0.303 264 V C 1.986 178.029 176.094 -0.086 0.000 1.035 264 V CA 2.356 64.715 62.300 0.098 0.000 1.172 264 V CB 0.381 32.208 31.823 0.007 0.000 0.896 264 V HN 2.835 nan 8.190 nan 0.000 0.486 265 G N 3.819 112.545 108.800 -0.124 0.000 2.176 265 G HA2 -0.182 3.778 3.960 0.000 0.000 0.232 265 G HA3 -0.182 3.778 3.960 0.000 0.000 0.232 265 G C 0.049 174.612 174.900 -0.562 0.000 0.986 265 G CA 0.005 44.891 45.100 -0.357 0.000 0.643 265 G HN 0.830 nan 8.290 nan 0.000 0.522 266 H N 1.101 120.179 119.070 0.013 0.000 2.736 266 H HA 0.395 4.951 4.556 0.000 0.000 0.271 266 H C -2.627 172.640 175.328 -0.101 0.000 1.184 266 H CA -1.265 54.758 56.048 -0.042 0.000 1.378 266 H CB 2.055 31.783 29.762 -0.056 0.000 1.428 266 H HN 0.306 nan 8.280 nan 0.000 0.500 267 P HA 0.211 nan 4.420 nan 0.000 0.281 267 P C -0.584 176.612 177.300 -0.173 0.000 1.264 267 P CA -0.504 62.590 63.100 -0.009 0.000 0.824 267 P CB 1.455 33.185 31.700 0.050 0.000 1.092 268 Y N -0.316 119.899 120.300 -0.142 0.000 2.403 268 Y HA 0.402 4.952 4.550 0.000 0.000 0.323 268 Y C 2.232 177.751 175.900 -0.636 0.000 1.226 268 Y CA -0.330 57.560 58.100 -0.350 0.000 1.235 268 Y CB 1.391 39.714 38.460 -0.229 0.000 1.248 268 Y HN 0.313 nan 8.280 nan 0.000 0.489 269 R N 0.416 120.494 120.500 -0.704 0.000 2.112 269 R HA 0.238 4.578 4.340 0.000 0.000 0.216 269 R C -0.202 176.027 176.300 -0.119 0.000 1.080 269 R CA 0.714 56.419 56.100 -0.659 0.000 0.996 269 R CB 0.401 30.237 30.300 -0.773 0.000 0.902 269 R HN 0.671 nan 8.270 nan 0.000 0.449 270 R N -0.058 120.374 120.500 -0.113 0.000 2.673 270 R HA 0.491 4.831 4.340 0.000 0.000 0.281 270 R C -1.701 174.521 176.300 -0.130 0.000 0.991 270 R CA -0.776 55.283 56.100 -0.069 0.000 0.896 270 R CB 2.914 33.168 30.300 -0.077 0.000 1.201 270 R HN -0.090 nan 8.270 nan 0.000 0.457 271 V N 2.581 122.403 119.914 -0.154 0.000 2.932 271 V HA 0.537 4.657 4.120 0.000 0.000 0.307 271 V C -0.758 175.191 176.094 -0.242 0.000 1.147 271 V CA -0.891 61.272 62.300 -0.228 0.000 0.951 271 V CB 2.565 34.259 31.823 -0.215 0.000 1.031 271 V HN 0.677 nan 8.190 nan 0.000 0.426 272 R N 3.778 124.109 120.500 -0.282 0.000 2.686 272 R HA 0.758 5.098 4.340 0.000 0.000 0.283 272 R C -1.335 174.747 176.300 -0.363 0.000 0.978 272 R CA -0.764 55.144 56.100 -0.321 0.000 0.897 272 R CB 2.563 32.687 30.300 -0.293 0.000 1.192 272 R HN 0.618 nan 8.270 nan 0.000 0.457 273 M N 4.771 124.071 119.600 -0.500 0.000 2.311 273 M HA 0.549 5.029 4.480 0.000 0.000 0.325 273 M C -0.425 175.390 176.300 -0.810 0.000 1.061 273 M CA -0.490 54.408 55.300 -0.671 0.000 0.957 273 M CB 1.964 34.027 32.600 -0.895 0.000 1.646 273 M HN 0.510 nan 8.290 nan 0.000 0.434 274 M N 2.750 122.143 119.600 -0.344 0.000 2.520 274 M HA 0.728 5.208 4.480 0.000 0.000 0.283 274 M C -2.264 174.271 176.300 0.393 0.000 1.237 274 M CA -0.925 54.392 55.300 0.028 0.000 0.885 274 M CB 2.303 34.904 32.600 0.000 0.000 1.727 274 M HN 0.640 nan 8.290 nan 0.000 0.468 275 L N 1.594 123.154 121.223 0.562 0.000 2.381 275 L HA 0.791 5.131 4.340 0.000 0.000 0.268 275 L C -0.492 176.688 176.870 0.516 0.000 0.997 275 L CA -0.587 54.601 54.840 0.581 0.000 0.818 275 L CB 2.416 44.737 42.059 0.437 0.000 1.310 275 L HN 0.901 nan 8.230 nan 0.000 0.416 276 R N 0.000 120.622 120.500 0.204 0.000 2.786 276 R HA 0.000 4.340 4.340 0.000 0.000 0.208 276 R CA 0.000 55.909 56.100 -0.318 0.000 0.921 276 R CB 0.000 29.540 30.300 -1.267 0.000 0.687 276 R HN 0.000 nan 8.270 nan 0.000 0.535