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 3hfz_1_A DATA FIRST_RESID 85 DATA SEQUENCE RVDVSLPGAS LFSGGLHPIT LMERELVEIF RALGYQAVEG PEVESEFFNF DATA SEQUENCE DALNIPEHHP ARDMWDTFWL TGEGFRLEGP LGEEVEGRLL LRTHTSPMQV DATA SEQUENCE RYMVAHTPPF RIVVPGRVFR FEQTDATHEA VFHQLEGLVV GEGIAMAHLK DATA SEQUENCE GAIYELAQAL FGPDSKVRFQ PVYFPFVEPG AQFAVWWPEG GKWLELGGAG DATA SEQUENCE MVHPKVFQAV DAYRERLGLP PAYRGVTGFA FGLGVERLAM LRYGIPDIRY DATA SEQUENCE FFGGRLKFLE QFKGVL 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 85 R HA 0.000 nan 4.340 nan 0.000 0.208 85 R C 0.000 176.297 176.300 -0.005 0.000 0.893 85 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 85 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 86 V N 3.430 123.341 119.914 -0.005 0.000 2.056 86 V HA 0.090 4.212 4.120 0.002 0.000 0.267 86 V C 0.644 176.734 176.094 -0.007 0.000 1.535 86 V CA -0.257 62.040 62.300 -0.006 0.000 1.475 86 V CB -0.123 31.697 31.823 -0.005 0.000 1.441 86 V HN 0.590 nan 8.190 nan 0.000 0.500 87 D N 1.850 122.245 120.400 -0.007 0.000 2.405 87 D HA -0.034 4.607 4.640 0.002 0.000 0.232 87 D C 0.996 177.291 176.300 -0.009 0.000 1.240 87 D CA 1.229 55.224 54.000 -0.008 0.000 0.881 87 D CB 1.628 42.423 40.800 -0.009 0.000 1.222 87 D HN 0.396 nan 8.370 nan 0.000 0.482 88 V N -1.625 118.283 119.914 -0.010 0.000 3.400 88 V HA 0.074 4.196 4.120 0.002 0.000 0.281 88 V C 1.440 177.527 176.094 -0.013 0.000 1.617 88 V CA 0.563 62.857 62.300 -0.011 0.000 1.044 88 V CB -0.264 31.553 31.823 -0.010 0.000 0.858 88 V HN 0.496 nan 8.190 nan 0.000 0.425 89 S N 0.463 116.155 115.700 -0.013 0.000 2.562 89 S HA 0.295 4.766 4.470 0.002 0.000 0.221 89 S C 0.568 175.159 174.600 -0.016 0.000 0.975 89 S CA 0.053 58.245 58.200 -0.014 0.000 0.918 89 S CB -0.339 62.853 63.200 -0.014 0.000 0.772 89 S HN 0.431 nan 8.310 nan 0.000 0.531 90 L N 3.000 124.214 121.223 -0.015 0.000 2.461 90 L HA 0.373 4.715 4.340 0.002 0.000 0.272 90 L C -2.100 174.758 176.870 -0.020 0.000 1.197 90 L CA -1.429 53.401 54.840 -0.017 0.000 0.836 90 L CB -0.471 41.579 42.059 -0.015 0.000 1.105 90 L HN 0.082 nan 8.230 nan 0.000 0.477 91 P HA 0.247 nan 4.420 nan 0.000 0.268 91 P C -0.283 177.000 177.300 -0.029 0.000 1.205 91 P CA -0.216 62.867 63.100 -0.028 0.000 0.771 91 P CB 0.602 32.284 31.700 -0.031 0.000 0.858 92 G N 0.989 109.770 108.800 -0.032 0.000 2.511 92 G HA2 0.481 4.443 3.960 0.002 0.000 0.316 92 G HA3 0.481 4.443 3.960 0.002 0.000 0.316 92 G C -0.503 174.374 174.900 -0.039 0.000 1.210 92 G CA -0.732 44.349 45.100 -0.031 0.000 0.969 92 G HN 0.611 nan 8.290 nan 0.000 0.492 93 A N 0.927 123.727 122.820 -0.033 0.000 2.625 93 A HA 0.315 4.636 4.320 0.002 0.000 0.289 93 A C 1.413 178.961 177.584 -0.061 0.000 1.411 93 A CA 0.636 52.650 52.037 -0.037 0.000 1.035 93 A CB -1.143 17.845 19.000 -0.021 0.000 0.992 93 A HN 1.792 nan 8.150 nan 0.000 0.580 94 S N 3.223 118.868 115.700 -0.091 0.000 2.945 94 S HA 0.043 4.514 4.470 0.002 0.000 0.317 94 S C 0.210 174.679 174.600 -0.217 0.000 0.836 94 S CA 0.066 58.172 58.200 -0.156 0.000 2.148 94 S CB -1.023 62.064 63.200 -0.188 0.000 1.289 94 S HN 0.490 nan 8.310 nan 0.000 0.689 95 L N 2.026 123.165 121.223 -0.141 0.000 2.418 95 L HA 0.461 4.803 4.340 0.002 0.000 0.265 95 L C 0.480 177.264 176.870 -0.143 0.000 1.143 95 L CA -0.835 53.953 54.840 -0.087 0.000 0.809 95 L CB 0.362 42.421 42.059 0.001 0.000 1.124 95 L HN 0.434 nan 8.230 nan 0.000 0.456 96 F N 0.397 120.349 119.950 0.003 0.000 2.456 96 F HA 0.058 4.585 4.527 0.002 0.000 0.358 96 F C 0.821 176.622 175.800 0.002 0.000 1.095 96 F CA -0.157 57.845 58.000 0.004 0.000 1.216 96 F CB 0.924 39.929 39.000 0.008 0.000 1.125 96 F HN 0.384 nan 8.300 nan 0.000 0.549 97 S N 2.552 118.339 115.700 0.145 0.000 2.404 97 S HA 0.589 5.060 4.470 0.002 0.000 0.309 97 S C 0.449 175.108 174.600 0.098 0.000 1.076 97 S CA -0.754 57.498 58.200 0.086 0.000 1.095 97 S CB 0.641 63.859 63.200 0.031 0.000 0.972 97 S HN 0.870 nan 8.310 nan 0.000 0.484 98 G N 2.405 111.254 108.800 0.083 0.000 2.518 98 G HA2 0.534 4.495 3.960 0.002 0.000 0.284 98 G HA3 0.534 4.495 3.960 0.002 0.000 0.284 98 G C 0.400 175.327 174.900 0.044 0.000 1.362 98 G CA -0.129 45.009 45.100 0.063 0.000 1.065 98 G HN 1.354 nan 8.290 nan 0.000 0.561 99 G N -2.486 106.335 108.800 0.036 0.000 2.427 99 G HA2 0.534 4.496 3.960 0.002 0.000 0.306 99 G HA3 0.534 4.496 3.960 0.002 0.000 0.306 99 G C -1.758 173.156 174.900 0.023 0.000 1.280 99 G CA -0.792 44.324 45.100 0.026 0.000 0.837 99 G HN 0.851 nan 8.290 nan 0.000 0.482 100 L N -0.121 121.111 121.223 0.015 0.000 2.582 100 L HA 0.383 4.725 4.340 0.002 0.000 0.257 100 L C -0.876 175.978 176.870 -0.028 0.000 0.974 100 L CA -1.085 53.762 54.840 0.012 0.000 0.851 100 L CB 2.629 44.686 42.059 -0.002 0.000 1.424 100 L HN 0.742 nan 8.230 nan 0.000 0.412 101 H N 3.013 122.039 119.070 -0.074 0.000 2.722 101 H HA 0.129 4.687 4.556 0.002 0.000 0.328 101 H C -1.952 173.251 175.328 -0.207 0.000 1.067 101 H CA -1.143 54.828 56.048 -0.129 0.000 1.447 101 H CB 2.068 31.768 29.762 -0.104 0.000 1.469 101 H HN 0.275 nan 8.280 nan 0.000 0.544 102 P HA -0.253 nan 4.420 nan 0.000 0.219 102 P C 1.513 178.734 177.300 -0.133 0.000 1.153 102 P CA 1.272 64.019 63.100 -0.589 0.000 0.865 102 P CB 0.283 31.522 31.700 -0.768 0.000 0.788 103 I N -1.563 118.970 120.570 -0.063 0.000 2.406 103 I HA -0.115 4.056 4.170 0.002 0.000 0.249 103 I C 1.936 177.969 176.117 -0.140 0.000 1.122 103 I CA 1.706 62.892 61.300 -0.190 0.000 1.431 103 I CB -2.089 35.639 38.000 -0.453 0.000 1.087 103 I HN 0.036 nan 8.210 nan 0.000 0.424 104 T N 1.771 116.290 114.554 -0.057 0.000 2.746 104 T HA -0.115 4.236 4.350 0.002 0.000 0.267 104 T C 1.969 176.657 174.700 -0.021 0.000 1.039 104 T CA 0.980 63.052 62.100 -0.046 0.000 1.142 104 T CB -0.324 68.539 68.868 -0.008 0.000 0.866 104 T HN 0.018 nan 8.240 nan 0.000 0.444 105 L N 0.802 122.025 121.223 -0.000 0.000 1.921 105 L HA 0.044 4.385 4.340 0.002 0.000 0.219 105 L C 2.557 179.477 176.870 0.084 0.000 1.081 105 L CA 1.699 56.568 54.840 0.048 0.000 0.771 105 L CB -1.396 40.699 42.059 0.059 0.000 0.888 105 L HN 0.214 nan 8.230 nan 0.000 0.433 106 M N -0.367 119.319 119.600 0.144 0.000 2.331 106 M HA -0.246 4.236 4.480 0.002 0.000 0.260 106 M C 2.110 178.391 176.300 -0.032 0.000 1.072 106 M CA 1.620 56.931 55.300 0.019 0.000 1.065 106 M CB -0.432 32.082 32.600 -0.143 0.000 1.392 106 M HN 0.425 nan 8.290 nan 0.000 0.427 107 E N -0.742 119.432 120.200 -0.043 0.000 2.051 107 E HA -0.205 4.146 4.350 0.002 0.000 0.189 107 E C 2.239 178.841 176.600 0.004 0.000 0.979 107 E CA 0.905 57.283 56.400 -0.036 0.000 0.803 107 E CB -0.228 29.428 29.700 -0.074 0.000 0.761 107 E HN 0.590 nan 8.360 nan 0.000 0.451 108 R N 0.885 121.387 120.500 0.004 0.000 2.080 108 R HA -0.225 4.117 4.340 0.002 0.000 0.236 108 R C 2.328 178.639 176.300 0.018 0.000 1.137 108 R CA 2.036 58.145 56.100 0.015 0.000 0.943 108 R CB -0.266 30.041 30.300 0.010 0.000 0.846 108 R HN 0.229 nan 8.270 nan 0.000 0.431 109 E N 0.307 120.515 120.200 0.014 0.000 2.086 109 E HA -0.261 4.090 4.350 0.002 0.000 0.205 109 E C 2.066 178.660 176.600 -0.010 0.000 1.027 109 E CA 2.025 58.422 56.400 -0.004 0.000 0.830 109 E CB -0.178 29.519 29.700 -0.005 0.000 0.751 109 E HN 0.403 nan 8.360 nan 0.000 0.456 110 L N -0.039 121.195 121.223 0.019 0.000 2.083 110 L HA -0.200 4.141 4.340 0.002 0.000 0.209 110 L C 2.499 179.472 176.870 0.172 0.000 1.083 110 L CA 0.765 55.659 54.840 0.089 0.000 0.752 110 L CB -0.341 41.799 42.059 0.134 0.000 0.899 110 L HN 0.139 nan 8.230 nan 0.000 0.433 111 V N -0.534 119.451 119.914 0.118 0.000 2.237 111 V HA -0.248 3.874 4.120 0.002 0.000 0.245 111 V C 2.528 178.689 176.094 0.112 0.000 1.046 111 V CA 1.689 64.067 62.300 0.130 0.000 1.007 111 V CB -0.534 31.334 31.823 0.074 0.000 0.638 111 V HN 0.418 nan 8.190 nan 0.000 0.445 112 E N 0.039 120.270 120.200 0.052 0.000 2.070 112 E HA -0.228 4.123 4.350 0.002 0.000 0.197 112 E C 2.199 178.792 176.600 -0.011 0.000 1.004 112 E CA 1.694 58.108 56.400 0.023 0.000 0.805 112 E CB -0.413 29.288 29.700 0.002 0.000 0.744 112 E HN 0.578 nan 8.360 nan 0.000 0.451 113 I N 0.165 120.692 120.570 -0.071 0.000 2.113 113 I HA -0.309 3.862 4.170 0.002 0.000 0.242 113 I C 2.322 178.280 176.117 -0.265 0.000 1.064 113 I CA 1.527 62.697 61.300 -0.217 0.000 1.320 113 I CB -0.386 37.387 38.000 -0.377 0.000 1.028 113 I HN 0.008 nan 8.210 nan 0.000 0.406 114 F N 0.284 120.169 119.950 -0.108 0.000 2.325 114 F HA -0.063 4.466 4.527 0.002 0.000 0.299 114 F C 2.629 178.419 175.800 -0.017 0.000 1.090 114 F CA 0.939 58.818 58.000 -0.202 0.000 1.392 114 F CB -0.514 38.275 39.000 -0.352 0.000 1.053 114 F HN -0.083 nan 8.300 nan 0.000 0.521 115 R N 0.537 121.151 120.500 0.191 0.000 2.105 115 R HA -0.166 4.175 4.340 0.002 0.000 0.239 115 R C 2.292 178.681 176.300 0.148 0.000 1.135 115 R CA 1.270 57.474 56.100 0.174 0.000 0.967 115 R CB -0.428 29.938 30.300 0.109 0.000 0.861 115 R HN 0.239 nan 8.270 nan 0.000 0.442 116 A N 0.297 123.170 122.820 0.087 0.000 2.070 116 A HA -0.089 4.233 4.320 0.002 0.000 0.220 116 A C 1.628 179.273 177.584 0.102 0.000 1.159 116 A CA 1.038 53.113 52.037 0.063 0.000 0.656 116 A CB -0.113 18.892 19.000 0.008 0.000 0.800 116 A HN 0.292 nan 8.150 nan 0.000 0.453 117 L N -1.445 119.881 121.223 0.171 0.000 2.653 117 L HA 0.400 4.742 4.340 0.002 0.000 0.231 117 L C 1.450 178.537 176.870 0.361 0.000 1.153 117 L CA 0.865 55.861 54.840 0.259 0.000 0.933 117 L CB 0.105 42.351 42.059 0.311 0.000 1.175 117 L HN 0.440 nan 8.230 nan 0.000 0.473 118 G N -2.106 106.874 108.800 0.301 0.000 2.176 118 G HA2 -0.296 3.666 3.960 0.002 0.000 0.232 118 G HA3 -0.296 3.666 3.960 0.002 0.000 0.232 118 G C -0.099 174.948 174.900 0.245 0.000 0.986 118 G CA -0.582 44.651 45.100 0.220 0.000 0.643 118 G HN 0.169 nan 8.290 nan 0.000 0.522 119 Y N 1.223 121.601 120.300 0.131 0.000 2.335 119 Y HA 0.604 5.155 4.550 0.002 0.000 0.331 119 Y C 0.897 176.834 175.900 0.062 0.000 1.094 119 Y CA -0.436 57.725 58.100 0.101 0.000 1.253 119 Y CB 0.886 39.439 38.460 0.156 0.000 1.203 119 Y HN 0.301 nan 8.280 nan 0.000 0.508 120 Q N 1.526 121.411 119.800 0.142 0.000 2.214 120 Q HA 0.766 5.108 4.340 0.002 0.000 0.251 120 Q C -1.016 175.000 176.000 0.026 0.000 0.936 120 Q CA -0.921 54.921 55.803 0.066 0.000 0.894 120 Q CB 1.290 30.037 28.738 0.015 0.000 1.252 120 Q HN 0.811 nan 8.270 nan 0.000 0.448 121 A N 2.054 124.886 122.820 0.020 0.000 2.271 121 A HA 0.592 4.913 4.320 0.002 0.000 0.317 121 A C -0.934 176.638 177.584 -0.019 0.000 1.245 121 A CA -0.580 51.456 52.037 -0.003 0.000 0.857 121 A CB 0.540 19.553 19.000 0.022 0.000 1.175 121 A HN 0.522 nan 8.150 nan 0.000 0.512 122 V N 0.659 120.543 119.914 -0.050 0.000 2.604 122 V HA 0.669 4.791 4.120 0.002 0.000 0.305 122 V C -0.400 175.677 176.094 -0.027 0.000 1.043 122 V CA -0.750 61.539 62.300 -0.019 0.000 0.888 122 V CB 1.580 33.413 31.823 0.018 0.000 0.995 122 V HN 0.861 nan 8.190 nan 0.000 0.429 123 E N 2.706 122.899 120.200 -0.011 0.000 2.280 123 E HA 0.693 5.045 4.350 0.002 0.000 0.264 123 E C 0.028 176.608 176.600 -0.034 0.000 1.064 123 E CA -0.344 56.042 56.400 -0.023 0.000 0.900 123 E CB 2.146 31.841 29.700 -0.009 0.000 1.123 123 E HN 1.063 nan 8.360 nan 0.000 0.418 124 G N 1.228 109.998 108.800 -0.050 0.000 2.600 124 G HA2 0.524 4.485 3.960 0.002 0.000 0.303 124 G HA3 0.524 4.485 3.960 0.002 0.000 0.303 124 G C -2.544 172.331 174.900 -0.042 0.000 1.253 124 G CA -1.111 43.947 45.100 -0.070 0.000 0.974 124 G HN 0.337 nan 8.290 nan 0.000 0.483 125 P HA 0.253 nan 4.420 nan 0.000 0.292 125 P C 0.178 177.489 177.300 0.020 0.000 1.287 125 P CA -0.297 62.806 63.100 0.006 0.000 0.800 125 P CB 2.200 33.911 31.700 0.018 0.000 0.945 126 E N 1.125 121.358 120.200 0.055 0.000 2.106 126 E HA -0.017 4.335 4.350 0.002 0.000 0.192 126 E C 0.344 176.955 176.600 0.018 0.000 0.984 126 E CA 0.616 57.084 56.400 0.113 0.000 0.806 126 E CB -0.126 29.713 29.700 0.232 0.000 0.750 126 E HN 0.185 nan 8.360 nan 0.000 0.458 127 V N 2.817 122.721 119.914 -0.017 0.000 2.389 127 V HA 0.080 4.201 4.120 0.002 0.000 0.264 127 V C 0.193 176.311 176.094 0.039 0.000 1.049 127 V CA 0.066 62.329 62.300 -0.061 0.000 0.932 127 V CB 0.912 32.681 31.823 -0.089 0.000 1.011 127 V HN 0.109 nan 8.190 nan 0.000 0.475 128 E N 2.375 122.584 120.200 0.016 0.000 2.264 128 E HA 0.484 4.836 4.350 0.002 0.000 0.260 128 E C -0.316 176.363 176.600 0.133 0.000 0.961 128 E CA -0.323 56.126 56.400 0.082 0.000 0.834 128 E CB 2.183 31.896 29.700 0.022 0.000 1.230 128 E HN 0.581 nan 8.360 nan 0.000 0.412 129 S N 0.431 116.267 115.700 0.226 0.000 2.429 129 S HA 0.085 4.556 4.470 0.002 0.000 0.302 129 S C 0.958 175.689 174.600 0.217 0.000 1.115 129 S CA -0.399 57.937 58.200 0.227 0.000 1.095 129 S CB 1.086 64.430 63.200 0.240 0.000 0.987 129 S HN 0.632 nan 8.310 nan 0.000 0.474 130 E N 3.104 123.459 120.200 0.259 0.000 2.324 130 E HA -0.274 4.077 4.350 0.002 0.000 0.205 130 E C 1.077 177.836 176.600 0.265 0.000 1.031 130 E CA 1.569 58.171 56.400 0.337 0.000 0.836 130 E CB -0.247 29.726 29.700 0.455 0.000 0.742 130 E HN 0.863 nan 8.360 nan 0.000 0.491 131 F N 0.299 120.258 119.950 0.014 0.000 2.075 131 F HA -0.145 4.384 4.527 0.002 0.000 0.297 131 F C 1.514 177.229 175.800 -0.142 0.000 1.113 131 F CA 1.503 59.431 58.000 -0.120 0.000 1.218 131 F CB -0.585 38.223 39.000 -0.320 0.000 0.984 131 F HN 0.009 nan 8.300 nan 0.000 0.472 132 F N 0.611 120.396 119.950 -0.275 0.000 2.098 132 F HA -0.057 4.471 4.527 0.002 0.000 0.294 132 F C 2.456 178.020 175.800 -0.393 0.000 1.107 132 F CA 1.738 59.465 58.000 -0.455 0.000 1.234 132 F CB -1.609 37.238 39.000 -0.254 0.000 1.002 132 F HN -0.007 nan 8.300 nan 0.000 0.472 133 N N -1.529 117.108 118.700 -0.104 0.000 2.430 133 N HA -0.175 4.567 4.740 0.002 0.000 0.186 133 N C 0.983 176.072 175.510 -0.702 0.000 1.032 133 N CA 1.331 54.139 53.050 -0.405 0.000 0.893 133 N CB -0.019 38.181 38.487 -0.478 0.000 0.957 133 N HN 0.147 nan 8.380 nan 0.000 0.442 134 F N -1.905 117.928 119.950 -0.195 0.000 2.533 134 F HA 0.242 4.771 4.527 0.002 0.000 0.313 134 F C 1.521 177.218 175.800 -0.171 0.000 0.834 134 F CA -0.349 57.529 58.000 -0.205 0.000 1.061 134 F CB 0.062 38.997 39.000 -0.108 0.000 0.915 134 F HN -0.092 nan 8.300 nan 0.000 0.693 135 D N 0.614 121.048 120.400 0.056 0.000 2.183 135 D HA 0.046 4.688 4.640 0.002 0.000 0.205 135 D C 2.220 178.441 176.300 -0.132 0.000 0.962 135 D CA 1.283 55.298 54.000 0.025 0.000 0.849 135 D CB -0.256 40.661 40.800 0.195 0.000 0.978 135 D HN 0.211 nan 8.370 nan 0.000 0.488 136 A N 0.981 123.524 122.820 -0.461 0.000 1.969 136 A HA -0.047 4.274 4.320 0.002 0.000 0.218 136 A C 1.911 179.350 177.584 -0.242 0.000 1.169 136 A CA 0.594 52.349 52.037 -0.470 0.000 0.635 136 A CB -0.572 17.979 19.000 -0.748 0.000 0.810 136 A HN 0.188 nan 8.150 nan 0.000 0.445 137 L N 0.118 121.194 121.223 -0.245 0.000 2.862 137 L HA 0.090 4.431 4.340 0.002 0.000 0.240 137 L C 0.621 177.468 176.870 -0.039 0.000 1.283 137 L CA -0.164 54.553 54.840 -0.204 0.000 1.117 137 L CB -1.072 40.712 42.059 -0.459 0.000 1.444 137 L HN 0.484 nan 8.230 nan 0.000 0.456 138 N N 1.513 120.185 118.700 -0.046 0.000 2.693 138 N HA -0.249 4.492 4.740 0.002 0.000 0.250 138 N C -0.380 175.121 175.510 -0.015 0.000 1.033 138 N CA 0.687 53.711 53.050 -0.044 0.000 0.747 138 N CB -0.811 37.588 38.487 -0.146 0.000 0.964 138 N HN 0.461 nan 8.380 nan 0.000 0.540 139 I N 0.694 121.270 120.570 0.009 0.000 2.460 139 I HA 0.300 4.471 4.170 0.002 0.000 0.277 139 I C -1.848 174.268 176.117 -0.002 0.000 1.057 139 I CA -1.874 59.426 61.300 -0.000 0.000 1.179 139 I CB 1.173 39.269 38.000 0.161 0.000 1.329 139 I HN 0.007 nan 8.210 nan 0.000 0.478 140 P HA 0.151 nan 4.420 nan 0.000 0.286 140 P C -0.488 176.848 177.300 0.060 0.000 1.293 140 P CA -0.271 62.864 63.100 0.058 0.000 0.770 140 P CB 0.943 32.724 31.700 0.136 0.000 1.206 141 E N -1.158 119.082 120.200 0.067 0.000 2.318 141 E HA 0.123 4.474 4.350 0.002 0.000 0.265 141 E C -0.199 176.436 176.600 0.058 0.000 1.069 141 E CA -0.479 55.883 56.400 -0.063 0.000 0.893 141 E CB -0.107 29.525 29.700 -0.113 0.000 1.076 141 E HN 0.508 nan 8.360 nan 0.000 0.414 142 H N -0.534 118.564 119.070 0.047 0.000 2.741 142 H HA -0.207 4.351 4.556 0.002 0.000 0.305 142 H C -0.079 175.301 175.328 0.086 0.000 1.169 142 H CA 0.978 57.053 56.048 0.045 0.000 1.144 142 H CB -1.653 28.118 29.762 0.015 0.000 1.397 142 H HN 0.359 nan 8.280 nan 0.000 0.409 143 H N -0.034 119.081 119.070 0.075 0.000 2.472 143 H HA 0.158 4.715 4.556 0.002 0.000 0.338 143 H C -1.915 173.482 175.328 0.115 0.000 1.133 143 H CA -2.557 53.555 56.048 0.108 0.000 1.216 143 H CB 1.855 31.695 29.762 0.130 0.000 1.497 143 H HN -0.056 nan 8.280 nan 0.000 0.500 144 P HA -0.108 nan 4.420 nan 0.000 0.218 144 P C 1.105 178.621 177.300 0.360 0.000 1.148 144 P CA 1.967 65.131 63.100 0.107 0.000 0.822 144 P CB 0.127 31.791 31.700 -0.060 0.000 0.784 145 A N 0.117 123.433 122.820 0.827 0.000 1.908 145 A HA -0.234 4.087 4.320 0.002 0.000 0.218 145 A C 2.220 180.197 177.584 0.656 0.000 1.181 145 A CA 1.379 53.851 52.037 0.725 0.000 0.627 145 A CB -1.047 18.344 19.000 0.652 0.000 0.818 145 A HN 0.012 nan 8.150 nan 0.000 0.445 146 R N 0.104 120.916 120.500 0.520 0.000 2.185 146 R HA -0.169 4.173 4.340 0.002 0.000 0.247 146 R C 0.960 177.500 176.300 0.400 0.000 1.159 146 R CA 1.593 57.923 56.100 0.383 0.000 0.988 146 R CB -0.637 29.703 30.300 0.067 0.000 0.871 146 R HN 0.586 nan 8.270 nan 0.000 0.458 147 D N 0.068 120.637 120.400 0.282 0.000 2.312 147 D HA -0.074 4.567 4.640 0.002 0.000 0.211 147 D C 1.793 178.143 176.300 0.083 0.000 0.964 147 D CA 0.701 54.800 54.000 0.165 0.000 0.877 147 D CB -0.102 40.759 40.800 0.102 0.000 0.924 147 D HN 0.283 nan 8.370 nan 0.000 0.515 148 M N -0.783 118.802 119.600 -0.026 0.000 2.296 148 M HA -0.073 4.409 4.480 0.002 0.000 0.265 148 M C 0.456 176.444 176.300 -0.521 0.000 1.064 148 M CA 1.029 56.054 55.300 -0.458 0.000 1.109 148 M CB 0.116 32.086 32.600 -1.050 0.000 1.396 148 M HN -0.042 nan 8.290 nan 0.000 0.430 149 W N 1.447 122.860 121.300 0.188 0.000 2.475 149 W HA 0.305 4.967 4.660 0.002 0.000 0.317 149 W C -1.273 175.341 176.519 0.158 0.000 1.046 149 W CA -1.261 56.184 57.345 0.167 0.000 1.215 149 W CB 0.673 30.216 29.460 0.138 0.000 1.335 149 W HN -0.008 nan 8.180 nan 0.000 0.471 150 D N 2.079 122.653 120.400 0.290 0.000 2.456 150 D HA 0.175 4.816 4.640 0.002 0.000 0.219 150 D C 0.392 176.787 176.300 0.160 0.000 1.126 150 D CA 0.115 54.238 54.000 0.206 0.000 0.890 150 D CB 0.875 41.785 40.800 0.184 0.000 1.025 150 D HN -0.049 nan 8.370 nan 0.000 0.511 151 T N 1.230 115.841 114.554 0.094 0.000 2.900 151 T HA 0.129 4.481 4.350 0.002 0.000 0.307 151 T C -0.049 174.440 174.700 -0.352 0.000 1.065 151 T CA 0.070 62.072 62.100 -0.164 0.000 1.105 151 T CB 0.389 68.952 68.868 -0.507 0.000 0.979 151 T HN 0.141 nan 8.240 nan 0.000 0.544 152 F N 1.366 121.071 119.950 -0.407 0.000 2.375 152 F HA 0.427 4.955 4.527 0.003 0.000 0.361 152 F C -0.738 174.803 175.800 -0.431 0.000 1.117 152 F CA -1.080 56.770 58.000 -0.250 0.000 1.037 152 F CB 0.892 39.804 39.000 -0.147 0.000 1.192 152 F HN 0.549 nan 8.300 nan 0.000 0.452 153 W N 6.183 127.556 121.300 0.122 0.000 2.390 153 W HA 0.666 5.328 4.660 0.002 0.000 0.312 153 W C -0.852 175.682 176.519 0.024 0.000 1.123 153 W CA -0.649 56.726 57.345 0.051 0.000 1.202 153 W CB 0.847 30.308 29.460 0.001 0.000 1.251 153 W HN 0.184 nan 8.180 nan 0.000 0.511 154 L N 2.496 123.847 121.223 0.212 0.000 2.352 154 L HA 0.743 5.085 4.340 0.002 0.000 0.269 154 L C 0.293 177.201 176.870 0.064 0.000 1.034 154 L CA -0.786 54.090 54.840 0.060 0.000 0.806 154 L CB 1.707 43.717 42.059 -0.082 0.000 1.244 154 L HN 0.294 nan 8.230 nan 0.000 0.447 155 T N 0.874 115.434 114.554 0.009 0.000 3.050 155 T HA 0.701 5.052 4.350 0.002 0.000 0.310 155 T C -0.730 173.963 174.700 -0.012 0.000 0.978 155 T CA -0.431 61.675 62.100 0.011 0.000 1.013 155 T CB 0.860 69.739 68.868 0.019 0.000 1.000 155 T HN 0.888 nan 8.240 nan 0.000 0.447 156 G N 3.635 112.434 108.800 -0.003 0.000 2.768 156 G HA2 0.557 4.518 3.960 0.002 0.000 0.297 156 G HA3 0.557 4.518 3.960 0.002 0.000 0.297 156 G C -1.675 173.260 174.900 0.057 0.000 1.430 156 G CA -0.810 44.295 45.100 0.009 0.000 1.030 156 G HN 0.581 nan 8.290 nan 0.000 0.553 157 E N 0.057 120.292 120.200 0.057 0.000 2.231 157 E HA 0.587 4.938 4.350 0.002 0.000 0.277 157 E C 0.816 177.471 176.600 0.091 0.000 0.999 157 E CA 0.404 56.845 56.400 0.067 0.000 0.827 157 E CB 1.716 31.441 29.700 0.041 0.000 1.101 157 E HN 1.620 nan 8.360 nan 0.000 0.393 158 G N 1.965 110.824 108.800 0.098 0.000 2.255 158 G HA2 -0.247 3.714 3.960 0.002 0.000 0.239 158 G HA3 -0.247 3.714 3.960 0.002 0.000 0.239 158 G C -0.799 174.196 174.900 0.157 0.000 1.083 158 G CA -0.363 44.792 45.100 0.092 0.000 0.826 158 G HN 0.334 nan 8.290 nan 0.000 0.493 159 F N 1.026 120.981 119.950 0.008 0.000 2.539 159 F HA 0.697 5.226 4.527 0.002 0.000 0.328 159 F C 0.270 176.079 175.800 0.015 0.000 1.148 159 F CA -1.349 56.657 58.000 0.009 0.000 0.940 159 F CB 1.190 40.196 39.000 0.010 0.000 1.194 159 F HN 0.117 nan 8.300 nan 0.000 0.438 160 R N 6.232 126.381 120.500 -0.584 0.000 2.221 160 R HA 0.553 4.895 4.340 0.002 0.000 0.327 160 R C -1.213 174.761 176.300 -0.543 0.000 1.033 160 R CA -0.659 55.207 56.100 -0.390 0.000 0.887 160 R CB 1.369 31.507 30.300 -0.271 0.000 1.057 160 R HN 0.713 nan 8.270 nan 0.000 0.455 161 L N 3.328 124.445 121.223 -0.177 0.000 2.345 161 L HA 0.320 4.661 4.340 0.002 0.000 0.274 161 L C -0.256 176.637 176.870 0.037 0.000 0.999 161 L CA -0.445 54.385 54.840 -0.018 0.000 0.849 161 L CB 0.819 43.016 42.059 0.231 0.000 1.220 161 L HN 0.656 nan 8.230 nan 0.000 0.422 162 E N 3.476 123.680 120.200 0.007 0.000 2.313 162 E HA 0.551 4.903 4.350 0.002 0.000 0.272 162 E C -0.138 176.514 176.600 0.088 0.000 1.038 162 E CA -0.695 55.728 56.400 0.039 0.000 0.863 162 E CB 1.662 31.358 29.700 -0.007 0.000 1.060 162 E HN 0.630 nan 8.360 nan 0.000 0.402 163 G N 1.779 110.662 108.800 0.138 0.000 2.671 163 G HA2 0.322 4.283 3.960 0.002 0.000 0.275 163 G HA3 0.322 4.283 3.960 0.002 0.000 0.275 163 G C -1.858 173.061 174.900 0.032 0.000 1.368 163 G CA -1.457 43.745 45.100 0.171 0.000 1.044 163 G HN 0.346 nan 8.290 nan 0.000 0.543 164 P HA -0.186 nan 4.420 nan 0.000 0.208 164 P C 1.598 178.851 177.300 -0.077 0.000 0.999 164 P CA 1.473 64.498 63.100 -0.124 0.000 0.988 164 P CB -0.071 31.542 31.700 -0.144 0.000 0.745 165 L N -2.043 119.168 121.223 -0.020 0.000 2.834 165 L HA 0.087 4.428 4.340 0.002 0.000 0.252 165 L C 1.507 178.370 176.870 -0.013 0.000 1.152 165 L CA 0.708 55.530 54.840 -0.031 0.000 0.898 165 L CB -1.702 40.358 42.059 0.002 0.000 1.078 165 L HN 0.357 nan 8.230 nan 0.000 0.439 166 G N 0.070 108.867 108.800 -0.005 0.000 2.148 166 G HA2 -0.267 3.694 3.960 0.002 0.000 0.254 166 G HA3 -0.267 3.694 3.960 0.002 0.000 0.254 166 G C 0.364 175.272 174.900 0.013 0.000 0.981 166 G CA 0.530 45.628 45.100 -0.004 0.000 0.670 166 G HN 0.564 nan 8.290 nan 0.000 0.528 167 E N 0.772 120.998 120.200 0.044 0.000 2.351 167 E HA 0.467 4.818 4.350 0.002 0.000 0.255 167 E C -0.137 176.494 176.600 0.052 0.000 1.188 167 E CA -0.622 55.803 56.400 0.040 0.000 0.940 167 E CB 0.683 30.413 29.700 0.050 0.000 1.094 167 E HN 0.252 nan 8.360 nan 0.000 0.474 168 E N 0.022 120.240 120.200 0.029 0.000 2.313 168 E HA 0.304 4.655 4.350 0.002 0.000 0.276 168 E C -0.748 175.885 176.600 0.054 0.000 1.031 168 E CA -0.446 55.971 56.400 0.028 0.000 0.857 168 E CB 1.699 31.400 29.700 0.001 0.000 1.040 168 E HN 0.347 nan 8.360 nan 0.000 0.408 169 V N 2.769 122.732 119.914 0.081 0.000 2.789 169 V HA 0.361 4.483 4.120 0.002 0.000 0.311 169 V C -0.993 175.143 176.094 0.069 0.000 1.073 169 V CA -0.622 61.734 62.300 0.093 0.000 0.921 169 V CB 2.078 34.028 31.823 0.212 0.000 1.009 169 V HN 0.619 nan 8.190 nan 0.000 0.426 170 E N 3.354 123.564 120.200 0.017 0.000 2.202 170 E HA 0.820 5.171 4.350 0.002 0.000 0.272 170 E C -0.154 176.459 176.600 0.021 0.000 0.951 170 E CA -0.253 56.158 56.400 0.018 0.000 0.813 170 E CB 2.075 31.764 29.700 -0.018 0.000 1.151 170 E HN 1.238 nan 8.360 nan 0.000 0.398 171 G N 1.110 109.947 108.800 0.062 0.000 2.328 171 G HA2 0.095 4.056 3.960 0.002 0.000 0.299 171 G HA3 0.095 4.056 3.960 0.002 0.000 0.299 171 G C -1.493 173.483 174.900 0.127 0.000 1.435 171 G CA -1.118 44.037 45.100 0.092 0.000 0.865 171 G HN 0.396 nan 8.290 nan 0.000 0.601 172 R N 0.806 121.402 120.500 0.160 0.000 2.288 172 R HA 0.381 4.723 4.340 0.002 0.000 0.330 172 R C 0.749 177.224 176.300 0.291 0.000 1.069 172 R CA -0.404 55.813 56.100 0.195 0.000 0.941 172 R CB -0.140 30.260 30.300 0.167 0.000 0.998 172 R HN 0.440 nan 8.270 nan 0.000 0.452 173 L N 6.008 127.363 121.223 0.219 0.000 2.483 173 L HA 0.102 4.443 4.340 0.002 0.000 0.276 173 L C -0.346 176.642 176.870 0.196 0.000 1.213 173 L CA 0.046 54.989 54.840 0.171 0.000 0.843 173 L CB 0.026 42.130 42.059 0.075 0.000 1.107 173 L HN 0.532 nan 8.230 nan 0.000 0.487 174 L N 1.287 122.533 121.223 0.038 0.000 2.838 174 L HA 0.526 4.867 4.340 0.002 0.000 0.266 174 L C -1.002 175.754 176.870 -0.191 0.000 1.040 174 L CA -0.752 54.016 54.840 -0.120 0.000 0.906 174 L CB 1.106 42.946 42.059 -0.364 0.000 1.501 174 L HN 0.287 nan 8.230 nan 0.000 0.407 175 L N 1.930 122.988 121.223 -0.275 0.000 2.276 175 L HA 0.600 4.941 4.340 0.002 0.000 0.286 175 L C 0.545 177.330 176.870 -0.140 0.000 1.061 175 L CA -0.710 53.897 54.840 -0.389 0.000 0.807 175 L CB 1.142 42.678 42.059 -0.872 0.000 1.177 175 L HN 0.805 nan 8.230 nan 0.000 0.429 176 R N 0.647 121.132 120.500 -0.025 0.000 2.585 176 R HA 0.012 4.353 4.340 0.002 0.000 0.275 176 R C 0.626 176.916 176.300 -0.016 0.000 1.018 176 R CA 0.345 56.413 56.100 -0.054 0.000 1.072 176 R CB -0.061 30.221 30.300 -0.030 0.000 0.953 176 R HN 0.729 nan 8.270 nan 0.000 0.419 177 T N -0.875 113.556 114.554 -0.205 0.000 3.081 177 T HA 0.066 4.417 4.350 0.002 0.000 0.250 177 T C 0.436 175.115 174.700 -0.036 0.000 1.100 177 T CA 0.508 62.535 62.100 -0.122 0.000 1.038 177 T CB -0.682 68.085 68.868 -0.168 0.000 0.962 177 T HN 0.945 nan 8.240 nan 0.000 0.516 178 H N -2.023 116.943 119.070 -0.173 0.000 2.917 178 H HA 0.418 4.976 4.556 0.002 0.000 0.269 178 H C -0.007 175.197 175.328 -0.207 0.000 1.488 178 H CA -0.524 55.446 56.048 -0.130 0.000 1.173 178 H CB 0.505 30.235 29.762 -0.053 0.000 1.868 178 H HN 0.001 nan 8.280 nan 0.000 0.600 179 T N -2.146 112.325 114.554 -0.137 0.000 3.001 179 T HA 0.104 4.455 4.350 0.002 0.000 0.251 179 T C 1.495 175.966 174.700 -0.381 0.000 1.040 179 T CA 0.431 62.401 62.100 -0.216 0.000 0.985 179 T CB -0.050 68.724 68.868 -0.156 0.000 1.011 179 T HN 0.409 nan 8.240 nan 0.000 0.509 180 S N 3.392 118.678 115.700 -0.690 0.000 2.393 180 S HA -0.133 4.339 4.470 0.002 0.000 0.235 180 S C -0.343 173.921 174.600 -0.560 0.000 1.061 180 S CA 2.020 59.758 58.200 -0.770 0.000 1.129 180 S CB -1.521 60.854 63.200 -1.374 0.000 1.011 180 S HN 0.493 nan 8.310 nan 0.000 0.436 181 P HA -0.249 nan 4.420 nan 0.000 0.226 181 P C 1.435 178.517 177.300 -0.363 0.000 1.154 181 P CA 1.671 64.554 63.100 -0.362 0.000 0.918 181 P CB -0.211 31.335 31.700 -0.256 0.000 0.790 182 M N 0.066 119.474 119.600 -0.320 0.000 2.267 182 M HA -0.185 4.296 4.480 0.002 0.000 0.263 182 M C 2.279 178.454 176.300 -0.208 0.000 1.063 182 M CA 1.709 56.849 55.300 -0.267 0.000 1.090 182 M CB -1.258 31.221 32.600 -0.201 0.000 1.392 182 M HN -0.068 nan 8.290 nan 0.000 0.422 183 Q N -0.821 118.841 119.800 -0.229 0.000 2.291 183 Q HA -0.107 4.234 4.340 0.002 0.000 0.205 183 Q C 1.230 177.163 176.000 -0.112 0.000 0.970 183 Q CA 1.609 57.318 55.803 -0.156 0.000 0.876 183 Q CB 0.108 28.718 28.738 -0.213 0.000 0.935 183 Q HN 0.513 nan 8.270 nan 0.000 0.455 184 V N 0.267 120.059 119.914 -0.202 0.000 2.581 184 V HA -0.068 4.053 4.120 0.002 0.000 0.240 184 V C 2.194 178.137 176.094 -0.251 0.000 1.054 184 V CA 1.199 63.383 62.300 -0.194 0.000 1.076 184 V CB -0.500 31.220 31.823 -0.171 0.000 0.748 184 V HN 0.282 nan 8.190 nan 0.000 0.474 185 R N -0.301 119.943 120.500 -0.426 0.000 2.096 185 R HA -0.237 4.104 4.340 0.002 0.000 0.240 185 R C 2.325 178.471 176.300 -0.256 0.000 1.139 185 R CA 2.323 58.130 56.100 -0.489 0.000 0.952 185 R CB -0.820 29.124 30.300 -0.594 0.000 0.854 185 R HN 0.553 nan 8.270 nan 0.000 0.436 186 Y N 1.608 121.775 120.300 -0.222 0.000 2.114 186 Y HA -0.177 4.374 4.550 0.002 0.000 0.284 186 Y C 2.452 178.308 175.900 -0.074 0.000 1.143 186 Y CA 1.759 59.793 58.100 -0.109 0.000 1.135 186 Y CB -0.156 38.193 38.460 -0.185 0.000 0.980 186 Y HN -0.072 nan 8.280 nan 0.000 0.499 187 M N -0.454 119.178 119.600 0.054 0.000 2.267 187 M HA -0.166 4.316 4.480 0.002 0.000 0.263 187 M C 1.962 178.235 176.300 -0.044 0.000 1.063 187 M CA 1.725 57.076 55.300 0.086 0.000 1.090 187 M CB -0.547 32.014 32.600 -0.065 0.000 1.392 187 M HN 0.395 nan 8.290 nan 0.000 0.422 188 V N -2.988 116.843 119.914 -0.139 0.000 2.649 188 V HA 0.126 4.247 4.120 0.002 0.000 0.248 188 V C 2.239 178.247 176.094 -0.144 0.000 1.054 188 V CA 1.251 63.495 62.300 -0.093 0.000 1.073 188 V CB -1.248 30.519 31.823 -0.093 0.000 0.699 188 V HN 0.317 nan 8.190 nan 0.000 0.463 189 A N -0.349 122.282 122.820 -0.316 0.000 2.119 189 A HA 0.184 4.505 4.320 0.002 0.000 0.216 189 A C 0.909 177.962 177.584 -0.884 0.000 1.152 189 A CA 0.923 52.609 52.037 -0.584 0.000 0.708 189 A CB -0.549 18.004 19.000 -0.745 0.000 0.805 189 A HN 0.833 nan 8.150 nan 0.000 0.460 190 H N -3.104 115.756 119.070 -0.351 0.000 2.949 190 H HA 0.598 5.155 4.556 0.002 0.000 0.356 190 H C -0.430 174.872 175.328 -0.044 0.000 1.212 190 H CA -0.034 55.831 56.048 -0.305 0.000 1.136 190 H CB 1.405 30.769 29.762 -0.663 0.000 1.869 190 H HN 0.034 nan 8.280 nan 0.000 0.556 191 T N 1.897 116.529 114.554 0.131 0.000 2.863 191 T HA 0.389 4.741 4.350 0.002 0.000 0.285 191 T C -2.621 172.164 174.700 0.141 0.000 1.009 191 T CA -2.099 60.057 62.100 0.093 0.000 0.989 191 T CB 0.836 69.722 68.868 0.029 0.000 1.004 191 T HN 0.412 nan 8.240 nan 0.000 0.455 192 P HA 0.352 nan 4.420 nan 0.000 0.270 192 P C -2.698 174.589 177.300 -0.022 0.000 1.223 192 P CA -0.945 62.166 63.100 0.018 0.000 0.785 192 P CB -0.577 30.936 31.700 -0.312 0.000 0.923 193 P HA 0.558 nan 4.420 nan 0.000 0.281 193 P C -0.917 176.389 177.300 0.009 0.000 1.264 193 P CA -0.270 62.757 63.100 -0.121 0.000 0.824 193 P CB 0.509 32.115 31.700 -0.157 0.000 1.092 194 F N -2.616 117.270 119.950 -0.107 0.000 2.807 194 F HA 0.656 5.184 4.527 0.002 0.000 0.316 194 F C -1.626 174.031 175.800 -0.238 0.000 1.162 194 F CA -1.209 56.720 58.000 -0.119 0.000 0.910 194 F CB 1.360 40.348 39.000 -0.021 0.000 1.314 194 F HN 0.066 nan 8.300 nan 0.000 0.454 195 R N 1.849 122.293 120.500 -0.094 0.000 2.574 195 R HA 0.853 5.195 4.340 0.002 0.000 0.288 195 R C -1.626 174.580 176.300 -0.156 0.000 1.004 195 R CA -0.868 54.993 56.100 -0.398 0.000 0.895 195 R CB 2.776 32.658 30.300 -0.697 0.000 1.191 195 R HN 0.870 nan 8.270 nan 0.000 0.444 196 I N -1.685 118.793 120.570 -0.154 0.000 3.006 196 I HA 0.690 4.861 4.170 0.002 0.000 0.306 196 I C -1.278 174.827 176.117 -0.019 0.000 1.250 196 I CA -1.208 60.013 61.300 -0.130 0.000 0.996 196 I CB 2.376 40.071 38.000 -0.508 0.000 1.261 196 I HN 0.293 nan 8.210 nan 0.000 0.442 197 V N 4.444 124.337 119.914 -0.036 0.000 2.638 197 V HA 0.784 4.906 4.120 0.002 0.000 0.306 197 V C -1.497 174.529 176.094 -0.113 0.000 1.052 197 V CA -0.603 61.644 62.300 -0.089 0.000 0.885 197 V CB 2.133 33.922 31.823 -0.055 0.000 0.999 197 V HN 0.842 nan 8.190 nan 0.000 0.424 198 V N 9.213 129.040 119.914 -0.144 0.000 2.443 198 V HA 0.817 4.938 4.120 0.002 0.000 0.293 198 V C -2.688 173.357 176.094 -0.081 0.000 1.021 198 V CA -1.687 60.545 62.300 -0.112 0.000 0.848 198 V CB 2.468 34.206 31.823 -0.141 0.000 0.998 198 V HN 0.878 nan 8.190 nan 0.000 0.424 199 P HA 0.841 nan 4.420 nan 0.000 0.285 199 P C -0.376 176.916 177.300 -0.013 0.000 1.280 199 P CA -0.383 62.709 63.100 -0.013 0.000 0.862 199 P CB 2.511 34.214 31.700 0.004 0.000 1.153 200 G N -0.265 108.542 108.800 0.013 0.000 2.340 200 G HA2 0.326 4.287 3.960 0.002 0.000 0.298 200 G HA3 0.326 4.287 3.960 0.002 0.000 0.298 200 G C -1.751 173.084 174.900 -0.108 0.000 1.498 200 G CA -0.897 44.193 45.100 -0.017 0.000 0.847 200 G HN 0.575 nan 8.290 nan 0.000 0.594 201 R N -0.477 119.875 120.500 -0.248 0.000 2.390 201 R HA 0.662 5.004 4.340 0.002 0.000 0.291 201 R C 0.255 176.102 176.300 -0.755 0.000 1.070 201 R CA -0.213 55.493 56.100 -0.656 0.000 1.014 201 R CB 1.159 31.058 30.300 -0.668 0.000 1.007 201 R HN 1.056 nan 8.270 nan 0.000 0.466 202 V N 1.145 120.438 119.914 -1.035 0.000 2.962 202 V HA 0.735 4.857 4.120 0.002 0.000 0.313 202 V C -1.170 174.176 176.094 -1.247 0.000 1.099 202 V CA -1.061 60.696 62.300 -0.905 0.000 0.971 202 V CB 1.814 33.295 31.823 -0.569 0.000 1.028 202 V HN 0.587 nan 8.190 nan 0.000 0.430 203 F N 1.625 121.344 119.950 -0.385 0.000 2.563 203 F HA 0.960 5.488 4.527 0.002 0.000 0.316 203 F C 0.215 176.060 175.800 0.075 0.000 1.076 203 F CA -0.907 56.955 58.000 -0.230 0.000 0.921 203 F CB 2.124 40.945 39.000 -0.297 0.000 1.209 203 F HN 0.410 nan 8.300 nan 0.000 0.462 204 R N 1.227 122.031 120.500 0.507 0.000 2.584 204 R HA 0.279 4.621 4.340 0.002 0.000 0.276 204 R C -1.813 174.787 176.300 0.500 0.000 1.046 204 R CA -0.787 55.611 56.100 0.496 0.000 0.906 204 R CB 2.214 32.792 30.300 0.464 0.000 1.215 204 R HN 0.706 nan 8.270 nan 0.000 0.449 205 F N 2.538 122.474 119.950 -0.023 0.000 2.439 205 F HA 0.238 4.766 4.527 0.002 0.000 0.356 205 F C 0.355 176.126 175.800 -0.047 0.000 1.161 205 F CA 0.462 58.253 58.000 -0.349 0.000 1.151 205 F CB 0.352 38.915 39.000 -0.727 0.000 1.222 205 F HN 0.537 nan 8.300 nan 0.000 0.558 206 E N 3.201 123.215 120.200 -0.310 0.000 2.445 206 E HA 0.262 4.614 4.350 0.002 0.000 0.279 206 E C -1.734 174.725 176.600 -0.236 0.000 1.018 206 E CA -1.004 55.282 56.400 -0.190 0.000 0.816 206 E CB 1.454 31.144 29.700 -0.016 0.000 1.356 206 E HN 0.375 nan 8.360 nan 0.000 0.462 207 Q N 0.850 120.555 119.800 -0.158 0.000 2.322 207 Q HA 0.297 4.639 4.340 0.002 0.000 0.256 207 Q C -1.213 174.762 176.000 -0.042 0.000 0.960 207 Q CA 0.071 55.805 55.803 -0.114 0.000 0.934 207 Q CB 1.463 30.147 28.738 -0.089 0.000 1.200 207 Q HN 0.426 nan 8.270 nan 0.000 0.435 208 T N 4.810 119.357 114.554 -0.013 0.000 2.761 208 T HA 0.147 4.499 4.350 0.002 0.000 0.287 208 T C -0.198 174.523 174.700 0.035 0.000 0.931 208 T CA -0.071 62.052 62.100 0.038 0.000 1.164 208 T CB -0.157 68.734 68.868 0.037 0.000 0.876 208 T HN 0.650 nan 8.240 nan 0.000 0.534 209 D N 3.038 123.483 120.400 0.075 0.000 2.697 209 D HA 0.563 5.204 4.640 0.002 0.000 0.214 209 D C 1.541 177.850 176.300 0.016 0.000 1.252 209 D CA -0.314 53.718 54.000 0.052 0.000 1.090 209 D CB -0.165 40.697 40.800 0.103 0.000 1.203 209 D HN 0.305 nan 8.370 nan 0.000 0.626 210 A N -0.879 121.941 122.820 -0.000 0.000 1.898 210 A HA 0.100 4.421 4.320 0.002 0.000 0.214 210 A C 1.699 179.246 177.584 -0.062 0.000 1.183 210 A CA 2.184 54.195 52.037 -0.044 0.000 0.622 210 A CB -0.964 18.016 19.000 -0.034 0.000 0.824 210 A HN 0.701 nan 8.150 nan 0.000 0.444 211 T N -3.066 111.408 114.554 -0.134 0.000 3.293 211 T HA 0.512 4.864 4.350 0.002 0.000 0.276 211 T C -0.301 174.074 174.700 -0.542 0.000 1.003 211 T CA -0.388 61.539 62.100 -0.288 0.000 0.916 211 T CB -0.515 68.144 68.868 -0.348 0.000 1.134 211 T HN 0.459 nan 8.240 nan 0.000 0.530 212 H N -0.205 118.853 119.070 -0.020 0.000 2.974 212 H HA 0.718 5.275 4.556 0.002 0.000 0.366 212 H C -0.974 174.351 175.328 -0.004 0.000 1.155 212 H CA -0.796 55.222 56.048 -0.050 0.000 1.186 212 H CB 1.774 31.509 29.762 -0.044 0.000 1.799 212 H HN 0.074 nan 8.280 nan 0.000 0.541 213 E N 0.517 120.789 120.200 0.119 0.000 2.390 213 E HA 0.431 4.782 4.350 0.002 0.000 0.277 213 E C -0.292 176.515 176.600 0.346 0.000 0.939 213 E CA -0.563 55.965 56.400 0.214 0.000 0.769 213 E CB 2.456 32.342 29.700 0.309 0.000 1.251 213 E HN 0.683 nan 8.360 nan 0.000 0.450 214 A N 1.561 124.555 122.820 0.289 0.000 2.030 214 A HA 0.150 4.471 4.320 0.002 0.000 0.215 214 A C 0.559 178.292 177.584 0.249 0.000 1.164 214 A CA 0.597 52.816 52.037 0.304 0.000 0.697 214 A CB 0.510 19.624 19.000 0.189 0.000 0.827 214 A HN 0.176 nan 8.150 nan 0.000 0.457 215 V N 1.007 121.009 119.914 0.148 0.000 2.407 215 V HA 0.605 4.727 4.120 0.002 0.000 0.291 215 V C -0.992 175.199 176.094 0.162 0.000 1.018 215 V CA -0.505 61.694 62.300 -0.168 0.000 0.842 215 V CB 0.430 31.963 31.823 -0.482 0.000 0.996 215 V HN 0.491 nan 8.190 nan 0.000 0.426 216 F N 1.725 121.579 119.950 -0.160 0.000 2.672 216 F HA 0.723 5.251 4.527 0.002 0.000 0.311 216 F C -0.714 174.979 175.800 -0.177 0.000 1.113 216 F CA -1.114 56.873 58.000 -0.021 0.000 0.996 216 F CB 0.761 39.803 39.000 0.069 0.000 1.286 216 F HN 0.478 nan 8.300 nan 0.000 0.441 217 H N 1.061 120.146 119.070 0.025 0.000 2.603 217 H HA 0.650 5.207 4.556 0.002 0.000 0.370 217 H C -0.402 174.954 175.328 0.048 0.000 1.225 217 H CA -0.216 55.792 56.048 -0.067 0.000 1.410 217 H CB 0.767 30.479 29.762 -0.083 0.000 1.495 217 H HN 0.715 nan 8.280 nan 0.000 0.602 218 Q N 0.062 119.934 119.800 0.120 0.000 2.683 218 Q HA 0.585 4.926 4.340 0.002 0.000 0.302 218 Q C -1.549 174.494 176.000 0.073 0.000 1.042 218 Q CA -1.200 54.676 55.803 0.121 0.000 0.773 218 Q CB 2.950 31.747 28.738 0.098 0.000 1.508 218 Q HN 0.397 nan 8.270 nan 0.000 0.459 219 L N 0.713 121.982 121.223 0.076 0.000 2.516 219 L HA 0.424 4.765 4.340 0.002 0.000 0.267 219 L C -1.533 175.334 176.870 -0.004 0.000 0.957 219 L CA -0.125 54.740 54.840 0.042 0.000 0.860 219 L CB 1.833 43.952 42.059 0.100 0.000 1.265 219 L HN 0.489 nan 8.230 nan 0.000 0.403 220 E N 2.770 122.885 120.200 -0.141 0.000 2.244 220 E HA 0.771 5.122 4.350 0.002 0.000 0.266 220 E C -0.739 175.534 176.600 -0.545 0.000 0.914 220 E CA -0.802 55.404 56.400 -0.323 0.000 0.794 220 E CB 2.325 31.851 29.700 -0.290 0.000 1.210 220 E HN 0.751 nan 8.360 nan 0.000 0.414 221 G N 0.998 109.129 108.800 -1.116 0.000 2.638 221 G HA2 0.590 4.551 3.960 0.002 0.000 0.302 221 G HA3 0.590 4.551 3.960 0.002 0.000 0.302 221 G C -1.735 172.699 174.900 -0.775 0.000 1.365 221 G CA -0.478 43.994 45.100 -1.046 0.000 0.987 221 G HN 0.277 nan 8.290 nan 0.000 0.495 222 L N 1.688 122.669 121.223 -0.403 0.000 2.543 222 L HA 0.755 5.096 4.340 0.002 0.000 0.265 222 L C -1.495 175.067 176.870 -0.512 0.000 0.945 222 L CA -0.593 54.008 54.840 -0.398 0.000 0.869 222 L CB 2.320 44.260 42.059 -0.198 0.000 1.294 222 L HN 0.416 nan 8.230 nan 0.000 0.405 223 V N 5.452 124.854 119.914 -0.854 0.000 2.483 223 V HA 0.741 4.863 4.120 0.002 0.000 0.297 223 V C -0.572 175.053 176.094 -0.781 0.000 1.027 223 V CA -0.564 61.174 62.300 -0.937 0.000 0.855 223 V CB 1.783 32.998 31.823 -1.015 0.000 0.995 223 V HN 0.574 nan 8.190 nan 0.000 0.424 224 V N 2.998 122.400 119.914 -0.853 0.000 2.823 224 V HA 1.065 5.186 4.120 0.002 0.000 0.312 224 V C 0.393 176.198 176.094 -0.482 0.000 1.072 224 V CA 0.043 62.038 62.300 -0.509 0.000 0.937 224 V CB 1.889 33.539 31.823 -0.287 0.000 1.013 224 V HN 1.183 nan 8.190 nan 0.000 0.430 225 G N 1.876 110.505 108.800 -0.285 0.000 2.325 225 G HA2 0.376 4.337 3.960 0.002 0.000 0.297 225 G HA3 0.376 4.337 3.960 0.002 0.000 0.297 225 G C -1.260 173.541 174.900 -0.166 0.000 1.448 225 G CA -0.767 44.187 45.100 -0.244 0.000 0.838 225 G HN 0.722 nan 8.290 nan 0.000 0.579 226 E N -0.641 119.475 120.200 -0.140 0.000 2.438 226 E HA 0.360 4.712 4.350 0.002 0.000 0.261 226 E C 1.683 178.243 176.600 -0.066 0.000 1.103 226 E CA 1.439 57.782 56.400 -0.094 0.000 0.959 226 E CB 0.236 29.890 29.700 -0.078 0.000 0.958 226 E HN 1.938 nan 8.360 nan 0.000 0.447 227 G N 2.970 111.754 108.800 -0.027 0.000 2.262 227 G HA2 -0.317 3.644 3.960 0.002 0.000 0.269 227 G HA3 -0.317 3.644 3.960 0.002 0.000 0.269 227 G C 0.580 175.505 174.900 0.042 0.000 0.984 227 G CA 0.589 45.696 45.100 0.011 0.000 0.649 227 G HN 0.443 nan 8.290 nan 0.000 0.548 228 I N 1.067 121.636 120.570 -0.001 0.000 3.141 228 I HA 0.301 4.472 4.170 0.002 0.000 0.295 228 I C 0.968 177.238 176.117 0.255 0.000 1.252 228 I CA 1.363 62.689 61.300 0.044 0.000 1.406 228 I CB 0.223 38.245 38.000 0.037 0.000 1.333 228 I HN 0.655 nan 8.210 nan 0.000 0.594 229 A N 5.299 128.445 122.820 0.543 0.000 2.602 229 A HA 0.480 4.801 4.320 0.002 0.000 0.290 229 A C 0.445 178.161 177.584 0.220 0.000 1.114 229 A CA -0.632 51.610 52.037 0.343 0.000 0.683 229 A CB 1.335 20.451 19.000 0.195 0.000 1.281 229 A HN 0.730 nan 8.150 nan 0.000 0.416 230 M N 0.325 119.958 119.600 0.054 0.000 2.229 230 M HA -0.042 4.439 4.480 0.002 0.000 0.264 230 M C 1.963 178.135 176.300 -0.214 0.000 1.063 230 M CA 2.098 57.367 55.300 -0.050 0.000 1.114 230 M CB -0.236 32.337 32.600 -0.045 0.000 1.387 230 M HN 0.968 nan 8.290 nan 0.000 0.420 231 A N 0.148 122.818 122.820 -0.250 0.000 1.917 231 A HA -0.253 4.069 4.320 0.002 0.000 0.219 231 A C 1.773 179.121 177.584 -0.393 0.000 1.182 231 A CA 1.992 53.812 52.037 -0.361 0.000 0.633 231 A CB -1.358 17.389 19.000 -0.421 0.000 0.819 231 A HN 0.672 nan 8.150 nan 0.000 0.448 232 H N -1.218 117.746 119.070 -0.176 0.000 2.456 232 H HA -0.083 4.475 4.556 0.002 0.000 0.296 232 H C 2.064 177.046 175.328 -0.577 0.000 1.079 232 H CA 1.600 57.532 56.048 -0.193 0.000 1.322 232 H CB -0.344 29.438 29.762 0.032 0.000 1.388 232 H HN 0.503 nan 8.280 nan 0.000 0.538 233 L N 1.279 122.041 121.223 -0.769 0.000 2.023 233 L HA -0.054 4.287 4.340 0.002 0.000 0.205 233 L C 2.314 178.887 176.870 -0.495 0.000 1.073 233 L CA 1.625 55.795 54.840 -1.116 0.000 0.745 233 L CB -0.353 41.324 42.059 -0.637 0.000 0.900 233 L HN -0.135 nan 8.230 nan 0.000 0.435 234 K N -0.508 119.577 120.400 -0.524 0.000 2.113 234 K HA -0.147 4.174 4.320 0.002 0.000 0.208 234 K C 1.922 178.392 176.600 -0.216 0.000 1.047 234 K CA 1.305 57.236 56.287 -0.593 0.000 0.928 234 K CB -0.594 31.502 32.500 -0.674 0.000 0.716 234 K HN 0.617 nan 8.250 nan 0.000 0.446 235 G N 0.337 109.021 108.800 -0.194 0.000 2.404 235 G HA2 -0.231 3.730 3.960 0.002 0.000 0.215 235 G HA3 -0.231 3.730 3.960 0.002 0.000 0.215 235 G C 1.522 176.453 174.900 0.051 0.000 1.174 235 G CA 0.832 45.889 45.100 -0.072 0.000 0.780 235 G HN 0.379 nan 8.290 nan 0.000 0.537 236 A N 0.277 123.117 122.820 0.032 0.000 1.969 236 A HA 0.106 4.428 4.320 0.002 0.000 0.218 236 A C 2.258 179.845 177.584 0.005 0.000 1.169 236 A CA 1.199 53.305 52.037 0.115 0.000 0.635 236 A CB -0.243 18.945 19.000 0.312 0.000 0.810 236 A HN 0.296 nan 8.150 nan 0.000 0.445 237 I N -2.021 118.521 120.570 -0.047 0.000 2.500 237 I HA -0.111 4.060 4.170 0.002 0.000 0.252 237 I C 2.158 178.263 176.117 -0.019 0.000 1.142 237 I CA 0.794 61.993 61.300 -0.169 0.000 1.451 237 I CB -0.688 37.166 38.000 -0.243 0.000 1.093 237 I HN 0.536 nan 8.210 nan 0.000 0.430 238 Y N 1.747 122.035 120.300 -0.020 0.000 2.114 238 Y HA -0.234 4.317 4.550 0.003 0.000 0.284 238 Y C 2.397 178.280 175.900 -0.027 0.000 1.143 238 Y CA 1.640 59.751 58.100 0.017 0.000 1.135 238 Y CB -0.049 38.422 38.460 0.018 0.000 0.980 238 Y HN 0.063 nan 8.280 nan 0.000 0.499 239 E N 0.312 120.615 120.200 0.171 0.000 2.331 239 E HA -0.198 4.154 4.350 0.002 0.000 0.199 239 E C 1.989 178.470 176.600 -0.199 0.000 1.008 239 E CA 1.097 57.503 56.400 0.010 0.000 0.843 239 E CB -0.377 29.338 29.700 0.025 0.000 0.761 239 E HN 0.549 nan 8.360 nan 0.000 0.507 240 L N -0.404 120.671 121.223 -0.247 0.000 2.249 240 L HA 0.151 4.492 4.340 0.002 0.000 0.207 240 L C 2.014 178.775 176.870 -0.181 0.000 1.090 240 L CA 1.313 55.952 54.840 -0.335 0.000 0.802 240 L CB -0.261 41.591 42.059 -0.345 0.000 0.947 240 L HN -0.024 nan 8.230 nan 0.000 0.453 241 A N -0.680 122.060 122.820 -0.134 0.000 1.855 241 A HA -0.163 4.159 4.320 0.002 0.000 0.215 241 A C 2.129 179.674 177.584 -0.065 0.000 1.191 241 A CA 1.463 53.489 52.037 -0.018 0.000 0.613 241 A CB -0.584 18.369 19.000 -0.079 0.000 0.829 241 A HN 0.514 nan 8.150 nan 0.000 0.442 242 Q N -0.320 119.334 119.800 -0.244 0.000 1.985 242 Q HA -0.211 4.130 4.340 0.002 0.000 0.207 242 Q C 2.429 178.347 176.000 -0.135 0.000 0.996 242 Q CA 1.953 57.639 55.803 -0.196 0.000 0.851 242 Q CB -1.191 27.406 28.738 -0.234 0.000 0.921 242 Q HN 0.634 nan 8.270 nan 0.000 0.418 243 A N -0.005 122.716 122.820 -0.165 0.000 2.093 243 A HA -0.171 4.150 4.320 0.002 0.000 0.222 243 A C 2.012 179.471 177.584 -0.208 0.000 1.162 243 A CA 1.455 53.389 52.037 -0.172 0.000 0.655 243 A CB -0.325 18.546 19.000 -0.215 0.000 0.805 243 A HN 0.292 nan 8.150 nan 0.000 0.461 244 L N -3.969 117.108 121.223 -0.245 0.000 2.500 244 L HA 0.409 4.750 4.340 0.002 0.000 0.219 244 L C 0.862 177.294 176.870 -0.730 0.000 1.057 244 L CA 1.174 55.732 54.840 -0.470 0.000 0.854 244 L CB 0.225 41.989 42.059 -0.492 0.000 1.078 244 L HN 0.301 nan 8.230 nan 0.000 0.480 245 F N -0.387 119.527 119.950 -0.060 0.000 2.729 245 F HA 0.623 5.151 4.527 0.003 0.000 0.315 245 F C 0.964 176.761 175.800 -0.005 0.000 1.102 245 F CA 0.015 58.010 58.000 -0.009 0.000 1.204 245 F CB 0.284 39.296 39.000 0.019 0.000 1.052 245 F HN 0.002 nan 8.300 nan 0.000 0.551 246 G N 0.906 109.743 108.800 0.063 0.000 2.690 246 G HA2 -0.150 3.812 3.960 0.002 0.000 0.686 246 G HA3 -0.150 3.812 3.960 0.002 0.000 0.686 246 G C -2.289 172.629 174.900 0.031 0.000 1.277 246 G CA -1.080 44.045 45.100 0.041 0.000 0.799 246 G HN -0.038 nan 8.290 nan 0.000 0.613 247 P HA 0.023 nan 4.420 nan 0.000 0.222 247 P C 0.828 178.153 177.300 0.043 0.000 1.142 247 P CA 1.478 64.591 63.100 0.021 0.000 0.788 247 P CB 0.140 31.858 31.700 0.030 0.000 0.767 248 D N -1.811 118.627 120.400 0.064 0.000 2.342 248 D HA 0.066 4.707 4.640 0.002 0.000 0.221 248 D C 0.369 176.762 176.300 0.155 0.000 1.101 248 D CA 0.417 54.472 54.000 0.092 0.000 0.837 248 D CB 0.116 40.969 40.800 0.090 0.000 0.938 248 D HN 0.077 nan 8.370 nan 0.000 0.508 249 S N 0.871 116.647 115.700 0.127 0.000 2.541 249 S HA 0.443 4.915 4.470 0.002 0.000 0.283 249 S C -0.329 174.327 174.600 0.093 0.000 1.196 249 S CA -0.603 57.696 58.200 0.165 0.000 1.062 249 S CB 0.883 64.187 63.200 0.173 0.000 1.009 249 S HN 0.046 nan 8.310 nan 0.000 0.502 250 K N 1.789 122.277 120.400 0.147 0.000 2.435 250 K HA 0.725 5.046 4.320 0.002 0.000 0.251 250 K C -0.861 175.957 176.600 0.363 0.000 0.954 250 K CA -1.119 55.279 56.287 0.184 0.000 0.820 250 K CB 1.481 34.076 32.500 0.158 0.000 1.292 250 K HN 0.408 nan 8.250 nan 0.000 0.436 251 V N -1.333 118.833 119.914 0.420 0.000 2.612 251 V HA 0.638 4.759 4.120 0.002 0.000 0.301 251 V C -0.423 175.956 176.094 0.474 0.000 1.046 251 V CA -0.857 61.727 62.300 0.473 0.000 0.946 251 V CB 1.446 33.505 31.823 0.394 0.000 1.003 251 V HN 0.908 nan 8.190 nan 0.000 0.459 252 R N 2.695 123.351 120.500 0.260 0.000 2.621 252 R HA 0.645 4.987 4.340 0.002 0.000 0.292 252 R C -2.144 174.138 176.300 -0.030 0.000 0.969 252 R CA -0.636 55.462 56.100 -0.003 0.000 0.887 252 R CB 1.879 31.771 30.300 -0.679 0.000 1.180 252 R HN 0.734 nan 8.270 nan 0.000 0.450 253 F N 2.607 122.559 119.950 0.004 0.000 2.427 253 F HA 0.383 4.912 4.527 0.002 0.000 0.348 253 F C -0.157 175.654 175.800 0.017 0.000 1.125 253 F CA -0.393 57.643 58.000 0.060 0.000 0.989 253 F CB 2.214 41.258 39.000 0.073 0.000 1.165 253 F HN 0.324 nan 8.300 nan 0.000 0.442 254 Q N 4.760 124.630 119.800 0.118 0.000 2.333 254 Q HA 0.415 4.757 4.340 0.002 0.000 0.267 254 Q C -2.573 173.492 176.000 0.109 0.000 1.012 254 Q CA -2.369 53.477 55.803 0.073 0.000 0.824 254 Q CB 2.339 31.073 28.738 -0.008 0.000 1.290 254 Q HN 0.263 nan 8.270 nan 0.000 0.449 255 P HA 0.005 nan 4.420 nan 0.000 0.264 255 P C -1.091 176.262 177.300 0.088 0.000 1.193 255 P CA 0.201 63.367 63.100 0.110 0.000 0.763 255 P CB 0.672 32.423 31.700 0.084 0.000 0.810 256 V N 4.151 124.130 119.914 0.109 0.000 3.181 256 V HA 0.437 4.559 4.120 0.002 0.000 0.308 256 V C -1.606 174.513 176.094 0.040 0.000 1.214 256 V CA -0.960 61.368 62.300 0.047 0.000 1.053 256 V CB 2.261 34.094 31.823 0.017 0.000 1.069 256 V HN 0.339 nan 8.190 nan 0.000 0.441 257 Y N 2.922 123.080 120.300 -0.237 0.000 2.320 257 Y HA 0.753 5.304 4.550 0.002 0.000 0.334 257 Y C -1.356 174.202 175.900 -0.570 0.000 1.055 257 Y CA -1.068 56.889 58.100 -0.238 0.000 1.143 257 Y CB 1.218 39.595 38.460 -0.137 0.000 1.193 257 Y HN 0.441 nan 8.280 nan 0.000 0.477 258 F N 7.490 126.967 119.950 -0.788 0.000 2.588 258 F HA 0.345 4.873 4.527 0.002 0.000 0.318 258 F C -2.003 173.272 175.800 -0.875 0.000 1.155 258 F CA -2.176 55.308 58.000 -0.860 0.000 0.967 258 F CB 2.009 40.511 39.000 -0.831 0.000 1.236 258 F HN 0.348 nan 8.300 nan 0.000 0.455 259 P HA -0.158 nan 4.420 nan 0.000 0.218 259 P C 1.219 178.596 177.300 0.129 0.000 1.148 259 P CA 1.392 64.466 63.100 -0.044 0.000 0.822 259 P CB -0.057 31.737 31.700 0.156 0.000 0.784 260 F N -1.546 118.447 119.950 0.070 0.000 2.811 260 F HA 0.213 4.741 4.527 0.002 0.000 0.301 260 F C 0.735 176.598 175.800 0.105 0.000 1.151 260 F CA -0.988 57.036 58.000 0.039 0.000 1.412 260 F CB -1.531 37.432 39.000 -0.062 0.000 1.113 260 F HN -0.226 nan 8.300 nan 0.000 0.579 261 V N -1.738 118.156 119.914 -0.034 0.000 2.971 261 V HA 0.851 4.972 4.120 0.002 0.000 0.309 261 V C -1.233 174.886 176.094 0.041 0.000 1.130 261 V CA -1.117 61.188 62.300 0.009 0.000 0.964 261 V CB 2.105 33.905 31.823 -0.037 0.000 1.029 261 V HN 0.065 nan 8.190 nan 0.000 0.427 262 E N 3.072 123.272 120.200 0.001 0.000 2.522 262 E HA 0.614 4.965 4.350 0.002 0.000 0.315 262 E C -3.099 173.503 176.600 0.003 0.000 0.917 262 E CA -0.809 55.590 56.400 -0.001 0.000 0.796 262 E CB 2.411 32.063 29.700 -0.080 0.000 1.323 262 E HN 0.751 nan 8.360 nan 0.000 0.397 263 P HA 0.460 nan 4.420 nan 0.000 0.272 263 P C -0.539 176.831 177.300 0.117 0.000 1.240 263 P CA -0.307 62.843 63.100 0.084 0.000 0.791 263 P CB 0.993 32.742 31.700 0.081 0.000 0.978 264 G N -1.040 107.850 108.800 0.150 0.000 2.725 264 G HA2 0.781 4.743 3.960 0.002 0.000 0.288 264 G HA3 0.781 4.743 3.960 0.002 0.000 0.288 264 G C -1.818 173.231 174.900 0.248 0.000 1.399 264 G CA -0.332 44.891 45.100 0.203 0.000 0.859 264 G HN 0.668 nan 8.290 nan 0.000 0.479 265 A N -0.617 122.396 122.820 0.322 0.000 2.452 265 A HA 0.662 4.984 4.320 0.002 0.000 0.294 265 A C -1.242 176.516 177.584 0.291 0.000 1.010 265 A CA -0.441 51.771 52.037 0.293 0.000 0.613 265 A CB 0.742 19.930 19.000 0.312 0.000 1.363 265 A HN 1.284 nan 8.150 nan 0.000 0.463 266 Q N -0.070 119.827 119.800 0.161 0.000 2.257 266 Q HA 0.826 5.167 4.340 0.002 0.000 0.262 266 Q C -1.001 174.937 176.000 -0.103 0.000 0.997 266 Q CA -0.671 55.132 55.803 -0.001 0.000 0.873 266 Q CB 1.787 30.516 28.738 -0.015 0.000 1.312 266 Q HN 1.334 nan 8.270 nan 0.000 0.450 267 F N -0.964 118.857 119.950 -0.215 0.000 2.551 267 F HA 0.909 5.437 4.527 0.002 0.000 0.316 267 F C -1.397 174.259 175.800 -0.239 0.000 1.089 267 F CA -1.331 56.376 58.000 -0.488 0.000 0.915 267 F CB 1.520 39.937 39.000 -0.971 0.000 1.186 267 F HN 0.744 nan 8.300 nan 0.000 0.456 268 A N 2.597 125.455 122.820 0.063 0.000 2.365 268 A HA 0.848 5.169 4.320 0.002 0.000 0.318 268 A C -0.864 176.990 177.584 0.451 0.000 1.091 268 A CA -0.514 51.651 52.037 0.214 0.000 0.763 268 A CB 1.505 20.575 19.000 0.118 0.000 1.248 268 A HN 1.676 nan 8.150 nan 0.000 0.442 269 V N -0.588 119.601 119.914 0.457 0.000 2.630 269 V HA 0.700 4.822 4.120 0.002 0.000 0.305 269 V C -0.277 175.976 176.094 0.264 0.000 1.046 269 V CA -0.966 61.556 62.300 0.370 0.000 0.934 269 V CB 1.610 33.519 31.823 0.144 0.000 1.003 269 V HN 0.977 nan 8.190 nan 0.000 0.451 270 W N 5.915 127.054 121.300 -0.268 0.000 2.361 270 W HA 0.450 5.112 4.660 0.003 0.000 0.309 270 W C -1.525 174.720 176.519 -0.456 0.000 1.122 270 W CA -0.762 56.152 57.345 -0.719 0.000 1.208 270 W CB 1.844 30.619 29.460 -1.142 0.000 1.246 270 W HN 0.959 nan 8.180 nan 0.000 0.490 271 W N 11.743 132.299 121.300 -1.240 0.000 2.313 271 W HA 0.291 4.953 4.660 0.002 0.000 0.315 271 W C -1.546 174.296 176.519 -1.128 0.000 0.917 271 W CA -3.154 53.519 57.345 -1.120 0.000 1.626 271 W CB -0.005 28.850 29.460 -1.007 0.000 1.574 271 W HN 0.236 nan 8.180 nan 0.000 0.395 272 P HA -0.355 nan 4.420 nan 0.000 0.222 272 P C 0.856 177.747 177.300 -0.682 0.000 1.157 272 P CA 2.486 65.180 63.100 -0.675 0.000 0.905 272 P CB 0.500 32.131 31.700 -0.114 0.000 0.792 273 E N -0.118 119.668 120.200 -0.689 0.000 2.017 273 E HA -0.091 4.260 4.350 0.002 0.000 0.193 273 E C 2.506 178.443 176.600 -1.105 0.000 0.997 273 E CA 1.856 57.866 56.400 -0.650 0.000 0.804 273 E CB -1.550 27.978 29.700 -0.287 0.000 0.757 273 E HN 0.346 nan 8.360 nan 0.000 0.448 274 G N -0.600 106.763 108.800 -2.396 0.000 2.534 274 G HA2 0.045 4.006 3.960 0.002 0.000 0.217 274 G HA3 0.045 4.006 3.960 0.002 0.000 0.217 274 G C 0.980 175.089 174.900 -1.317 0.000 1.128 274 G CA 0.387 44.030 45.100 -2.429 0.000 0.784 274 G HN 0.509 nan 8.290 nan 0.000 0.542 275 G N 0.281 108.285 108.800 -1.326 0.000 2.338 275 G HA2 -0.213 3.748 3.960 0.002 0.000 0.296 275 G HA3 -0.213 3.748 3.960 0.002 0.000 0.296 275 G C 0.081 174.376 174.900 -1.009 0.000 1.040 275 G CA 0.846 45.273 45.100 -1.122 0.000 1.004 275 G HN 1.138 nan 8.290 nan 0.000 0.509 276 K N -1.716 117.964 120.400 -1.199 0.000 2.572 276 K HA 0.390 4.711 4.320 0.002 0.000 0.263 276 K C -0.613 175.854 176.600 -0.221 0.000 0.932 276 K CA -1.497 54.545 56.287 -0.409 0.000 0.838 276 K CB 0.998 33.440 32.500 -0.096 0.000 1.366 276 K HN 0.056 nan 8.250 nan 0.000 0.425 277 W N 2.951 124.370 121.300 0.198 0.000 2.251 277 W HA 0.246 4.908 4.660 0.002 0.000 0.327 277 W C -0.083 176.481 176.519 0.076 0.000 1.361 277 W CA -0.425 57.040 57.345 0.201 0.000 1.234 277 W CB 0.568 30.162 29.460 0.223 0.000 1.212 277 W HN 0.249 nan 8.180 nan 0.000 0.557 278 L N 4.394 125.800 121.223 0.305 0.000 2.276 278 L HA 0.228 4.570 4.340 0.002 0.000 0.286 278 L C 0.246 177.206 176.870 0.150 0.000 1.024 278 L CA -1.045 53.881 54.840 0.143 0.000 0.826 278 L CB 0.850 42.904 42.059 -0.007 0.000 1.211 278 L HN 0.266 nan 8.230 nan 0.000 0.422 279 E N 3.757 124.011 120.200 0.090 0.000 2.292 279 E HA 0.025 4.376 4.350 0.002 0.000 0.265 279 E C 0.528 177.109 176.600 -0.033 0.000 1.093 279 E CA 0.087 56.494 56.400 0.010 0.000 0.922 279 E CB 1.364 31.055 29.700 -0.015 0.000 1.001 279 E HN 0.535 nan 8.360 nan 0.000 0.444 280 L N 1.664 122.844 121.223 -0.071 0.000 2.145 280 L HA 0.169 4.511 4.340 0.002 0.000 0.201 280 L C 1.070 177.772 176.870 -0.280 0.000 1.075 280 L CA 1.364 56.174 54.840 -0.050 0.000 0.773 280 L CB -0.079 42.165 42.059 0.308 0.000 0.936 280 L HN 0.582 nan 8.230 nan 0.000 0.451 281 G N -2.034 106.217 108.800 -0.915 0.000 2.500 281 G HA2 0.462 4.423 3.960 0.002 0.000 0.299 281 G HA3 0.462 4.423 3.960 0.002 0.000 0.299 281 G C -1.212 173.125 174.900 -0.939 0.000 1.242 281 G CA 0.104 44.738 45.100 -0.777 0.000 0.859 281 G HN 0.326 nan 8.290 nan 0.000 0.481 282 G N -1.701 106.822 108.800 -0.461 0.000 2.680 282 G HA2 1.049 5.011 3.960 0.002 0.000 0.290 282 G HA3 1.049 5.011 3.960 0.002 0.000 0.290 282 G C -0.562 174.364 174.900 0.044 0.000 1.355 282 G CA 0.308 45.289 45.100 -0.200 0.000 0.903 282 G HN 2.067 nan 8.290 nan 0.000 0.474 283 A N -1.714 121.188 122.820 0.137 0.000 2.428 283 A HA 1.050 5.371 4.320 0.002 0.000 0.304 283 A C -0.118 177.620 177.584 0.258 0.000 1.085 283 A CA 0.368 52.569 52.037 0.272 0.000 0.605 283 A CB 0.918 20.295 19.000 0.627 0.000 1.393 283 A HN 2.654 nan 8.150 nan 0.000 0.541 284 G N -1.558 107.417 108.800 0.292 0.000 2.327 284 G HA2 0.584 4.546 3.960 0.002 0.000 0.291 284 G HA3 0.584 4.546 3.960 0.002 0.000 0.291 284 G C -1.360 173.687 174.900 0.245 0.000 1.290 284 G CA -0.500 44.746 45.100 0.243 0.000 0.857 284 G HN 0.943 nan 8.290 nan 0.000 0.520 285 M N 1.144 120.856 119.600 0.187 0.000 2.180 285 M HA 0.375 4.857 4.480 0.002 0.000 0.358 285 M C 0.860 177.215 176.300 0.093 0.000 1.233 285 M CA -0.676 54.735 55.300 0.184 0.000 1.114 285 M CB 0.966 33.659 32.600 0.156 0.000 1.594 285 M HN 0.348 nan 8.290 nan 0.000 0.467 286 V N 3.837 123.780 119.914 0.049 0.000 2.752 286 V HA -0.135 3.986 4.120 0.002 0.000 0.306 286 V C 0.955 176.983 176.094 -0.110 0.000 1.099 286 V CA 0.371 62.599 62.300 -0.119 0.000 1.240 286 V CB -0.449 31.107 31.823 -0.445 0.000 0.887 286 V HN 0.646 nan 8.190 nan 0.000 0.499 287 H N 7.475 126.466 119.070 -0.132 0.000 2.764 287 H HA 0.143 4.700 4.556 0.002 0.000 0.341 287 H C -1.620 173.680 175.328 -0.046 0.000 1.072 287 H CA -1.900 54.127 56.048 -0.036 0.000 1.444 287 H CB 1.698 31.469 29.762 0.016 0.000 1.458 287 H HN 0.374 nan 8.280 nan 0.000 0.572 288 P HA -0.170 nan 4.420 nan 0.000 0.216 288 P C 1.131 178.647 177.300 0.359 0.000 1.154 288 P CA 1.868 65.171 63.100 0.338 0.000 0.865 288 P CB 0.286 32.140 31.700 0.258 0.000 0.789 289 K N -0.848 119.812 120.400 0.432 0.000 2.362 289 K HA -0.039 4.282 4.320 0.002 0.000 0.200 289 K C 1.669 178.320 176.600 0.085 0.000 1.046 289 K CA 0.751 57.137 56.287 0.165 0.000 0.952 289 K CB -0.365 32.108 32.500 -0.045 0.000 0.753 289 K HN 0.059 nan 8.250 nan 0.000 0.466 290 V N 0.426 120.363 119.914 0.038 0.000 2.951 290 V HA -0.136 3.985 4.120 0.002 0.000 0.255 290 V C 1.558 177.629 176.094 -0.038 0.000 1.088 290 V CA 1.245 63.503 62.300 -0.070 0.000 1.109 290 V CB -0.372 31.348 31.823 -0.172 0.000 0.724 290 V HN 0.149 nan 8.190 nan 0.000 0.471 291 F N 0.559 120.556 119.950 0.079 0.000 2.187 291 F HA -0.040 4.488 4.527 0.002 0.000 0.295 291 F C 2.510 178.337 175.800 0.046 0.000 1.091 291 F CA 0.917 58.944 58.000 0.045 0.000 1.308 291 F CB -0.813 38.270 39.000 0.138 0.000 1.030 291 F HN 0.135 nan 8.300 nan 0.000 0.487 292 Q N -0.033 119.935 119.800 0.280 0.000 2.096 292 Q HA -0.202 4.139 4.340 0.002 0.000 0.204 292 Q C 2.472 178.569 176.000 0.162 0.000 0.982 292 Q CA 1.735 57.656 55.803 0.196 0.000 0.850 292 Q CB -0.506 28.335 28.738 0.172 0.000 0.901 292 Q HN 0.397 nan 8.270 nan 0.000 0.422 293 A N 0.165 123.069 122.820 0.141 0.000 1.933 293 A HA -0.146 4.175 4.320 0.002 0.000 0.218 293 A C 2.305 179.994 177.584 0.175 0.000 1.175 293 A CA 1.424 53.553 52.037 0.153 0.000 0.628 293 A CB -0.604 18.443 19.000 0.077 0.000 0.814 293 A HN 0.221 nan 8.150 nan 0.000 0.444 294 V N 0.253 120.225 119.914 0.096 0.000 2.323 294 V HA -0.192 3.930 4.120 0.002 0.000 0.244 294 V C 2.157 178.301 176.094 0.084 0.000 1.041 294 V CA 2.187 64.504 62.300 0.029 0.000 1.025 294 V CB -0.726 31.001 31.823 -0.159 0.000 0.656 294 V HN 0.458 nan 8.190 nan 0.000 0.451 295 D N -0.000 120.460 120.400 0.099 0.000 2.219 295 D HA -0.056 4.585 4.640 0.002 0.000 0.205 295 D C 2.137 178.523 176.300 0.143 0.000 0.970 295 D CA 1.408 55.487 54.000 0.131 0.000 0.851 295 D CB -0.074 40.815 40.800 0.148 0.000 0.943 295 D HN 0.418 nan 8.370 nan 0.000 0.488 296 A N 0.355 123.269 122.820 0.157 0.000 1.832 296 A HA -0.222 4.099 4.320 0.002 0.000 0.214 296 A C 2.133 179.816 177.584 0.165 0.000 1.200 296 A CA 1.140 53.262 52.037 0.141 0.000 0.610 296 A CB -1.338 17.751 19.000 0.148 0.000 0.842 296 A HN 0.300 nan 8.150 nan 0.000 0.444 297 Y N 0.724 121.084 120.300 0.101 0.000 2.446 297 Y HA -0.194 4.358 4.550 0.002 0.000 0.287 297 Y C 2.381 178.322 175.900 0.069 0.000 1.159 297 Y CA 1.616 59.773 58.100 0.096 0.000 1.297 297 Y CB -0.315 38.274 38.460 0.215 0.000 0.974 297 Y HN 0.281 nan 8.280 nan 0.000 0.557 298 R N -0.127 120.545 120.500 0.286 0.000 2.052 298 R HA -0.116 4.226 4.340 0.002 0.000 0.226 298 R C 2.170 178.534 176.300 0.106 0.000 1.145 298 R CA 1.689 57.911 56.100 0.203 0.000 0.952 298 R CB -0.181 30.212 30.300 0.155 0.000 0.847 298 R HN 0.357 nan 8.270 nan 0.000 0.431 299 E N 0.058 120.303 120.200 0.075 0.000 2.118 299 E HA -0.225 4.126 4.350 0.002 0.000 0.195 299 E C 1.896 178.492 176.600 -0.006 0.000 0.992 299 E CA 1.047 57.468 56.400 0.035 0.000 0.804 299 E CB -0.066 29.654 29.700 0.034 0.000 0.741 299 E HN 0.130 nan 8.360 nan 0.000 0.458 300 R N 0.230 120.707 120.500 -0.039 0.000 2.355 300 R HA -0.127 4.214 4.340 0.002 0.000 0.219 300 R C 0.810 177.033 176.300 -0.128 0.000 1.107 300 R CA 0.755 56.785 56.100 -0.117 0.000 1.021 300 R CB 0.117 30.286 30.300 -0.219 0.000 0.852 300 R HN 0.087 nan 8.270 nan 0.000 0.475 301 L N -1.439 119.744 121.223 -0.065 0.000 2.858 301 L HA 0.387 4.728 4.340 0.002 0.000 0.251 301 L C 1.167 178.031 176.870 -0.009 0.000 1.149 301 L CA 0.825 55.643 54.840 -0.038 0.000 0.955 301 L CB 1.343 43.417 42.059 0.025 0.000 1.289 301 L HN 0.318 nan 8.230 nan 0.000 0.542 302 G N -0.425 108.372 108.800 -0.005 0.000 2.175 302 G HA2 -0.237 3.725 3.960 0.002 0.000 0.244 302 G HA3 -0.237 3.725 3.960 0.002 0.000 0.244 302 G C 0.308 175.216 174.900 0.014 0.000 0.982 302 G CA 0.032 45.132 45.100 0.001 0.000 0.641 302 G HN 0.192 nan 8.290 nan 0.000 0.527 303 L N 2.520 123.760 121.223 0.029 0.000 2.350 303 L HA 0.471 4.812 4.340 0.002 0.000 0.275 303 L C -1.346 175.553 176.870 0.049 0.000 1.099 303 L CA -2.070 52.793 54.840 0.038 0.000 0.808 303 L CB 0.895 42.986 42.059 0.052 0.000 1.149 303 L HN 0.002 nan 8.230 nan 0.000 0.442 304 P HA 0.234 nan 4.420 nan 0.000 0.276 304 P C -2.645 174.703 177.300 0.080 0.000 1.244 304 P CA -1.747 61.384 63.100 0.052 0.000 0.801 304 P CB 0.185 31.907 31.700 0.037 0.000 1.006 305 P HA 0.058 nan 4.420 nan 0.000 0.269 305 P C -0.188 177.189 177.300 0.128 0.000 1.209 305 P CA 0.155 63.326 63.100 0.118 0.000 0.776 305 P CB 0.621 32.377 31.700 0.094 0.000 0.876 306 A N 2.139 125.099 122.820 0.233 0.000 2.242 306 A HA 0.150 4.472 4.320 0.002 0.000 0.205 306 A C 0.466 178.041 177.584 -0.016 0.000 1.353 306 A CA 0.112 52.234 52.037 0.141 0.000 1.005 306 A CB -0.160 18.953 19.000 0.187 0.000 1.127 306 A HN 0.449 nan 8.150 nan 0.000 0.498 307 Y N 0.102 120.358 120.300 -0.075 0.000 2.756 307 Y HA 0.406 4.957 4.550 0.002 0.000 0.300 307 Y C 1.622 177.361 175.900 -0.268 0.000 1.113 307 Y CA -0.664 57.276 58.100 -0.266 0.000 1.291 307 Y CB -0.278 37.954 38.460 -0.381 0.000 1.175 307 Y HN 0.268 nan 8.280 nan 0.000 0.534 308 R N 0.559 121.052 120.500 -0.012 0.000 2.062 308 R HA 0.079 4.421 4.340 0.002 0.000 0.229 308 R C 1.688 177.959 176.300 -0.048 0.000 1.128 308 R CA 1.282 57.380 56.100 -0.002 0.000 0.960 308 R CB -0.288 30.026 30.300 0.023 0.000 0.855 308 R HN 0.400 nan 8.270 nan 0.000 0.432 309 G N 0.124 108.874 108.800 -0.084 0.000 4.644 309 G HA2 0.390 4.351 3.960 0.002 0.000 0.307 309 G HA3 0.390 4.351 3.960 0.002 0.000 0.307 309 G C -0.632 174.196 174.900 -0.121 0.000 1.331 309 G CA -0.035 45.018 45.100 -0.078 0.000 1.059 309 G HN 0.163 nan 8.290 nan 0.000 0.590 310 V N -2.549 117.242 119.914 -0.206 0.000 3.164 310 V HA 0.997 5.119 4.120 0.002 0.000 0.313 310 V C -0.158 175.841 176.094 -0.158 0.000 1.188 310 V CA -0.711 61.457 62.300 -0.222 0.000 1.058 310 V CB 1.557 33.169 31.823 -0.351 0.000 1.110 310 V HN 0.196 nan 8.190 nan 0.000 0.453 311 T N -1.668 112.854 114.554 -0.053 0.000 2.841 311 T HA 0.955 5.306 4.350 0.002 0.000 0.296 311 T C -0.110 174.702 174.700 0.188 0.000 1.166 311 T CA -0.281 61.907 62.100 0.146 0.000 1.007 311 T CB 1.509 70.453 68.868 0.127 0.000 1.253 311 T HN 1.868 nan 8.240 nan 0.000 0.511 312 G N 0.200 109.175 108.800 0.292 0.000 2.547 312 G HA2 0.620 4.581 3.960 0.002 0.000 0.291 312 G HA3 0.620 4.581 3.960 0.002 0.000 0.291 312 G C -1.930 173.072 174.900 0.170 0.000 1.471 312 G CA -0.940 44.252 45.100 0.154 0.000 0.798 312 G HN 0.989 nan 8.290 nan 0.000 0.504 313 F N -0.730 119.277 119.950 0.094 0.000 2.613 313 F HA 0.970 5.498 4.527 0.002 0.000 0.314 313 F C -0.255 175.600 175.800 0.091 0.000 1.075 313 F CA -1.459 56.611 58.000 0.116 0.000 0.945 313 F CB 1.855 40.955 39.000 0.166 0.000 1.310 313 F HN 1.157 nan 8.300 nan 0.000 0.467 314 A N 1.997 124.983 122.820 0.276 0.000 2.606 314 A HA 0.877 5.199 4.320 0.002 0.000 0.293 314 A C -1.874 175.857 177.584 0.246 0.000 1.082 314 A CA -0.606 51.458 52.037 0.045 0.000 0.685 314 A CB 1.408 20.350 19.000 -0.096 0.000 1.284 314 A HN 1.423 nan 8.150 nan 0.000 0.408 315 F N -1.142 118.943 119.950 0.225 0.000 2.685 315 F HA 0.947 5.476 4.527 0.002 0.000 0.315 315 F C 0.006 175.890 175.800 0.140 0.000 1.126 315 F CA -0.829 57.325 58.000 0.257 0.000 0.950 315 F CB 1.360 40.605 39.000 0.408 0.000 1.360 315 F HN 1.144 nan 8.300 nan 0.000 0.469 316 G N 1.060 110.059 108.800 0.331 0.000 2.766 316 G HA2 0.685 4.646 3.960 0.002 0.000 0.297 316 G HA3 0.685 4.646 3.960 0.002 0.000 0.297 316 G C -2.372 172.689 174.900 0.269 0.000 1.431 316 G CA -0.865 44.345 45.100 0.184 0.000 1.042 316 G HN 1.157 nan 8.290 nan 0.000 0.542 317 L N -0.218 121.166 121.223 0.269 0.000 2.415 317 L HA 0.985 5.327 4.340 0.002 0.000 0.256 317 L C 0.179 177.155 176.870 0.177 0.000 1.010 317 L CA -1.359 53.612 54.840 0.218 0.000 0.826 317 L CB 1.577 43.834 42.059 0.330 0.000 1.405 317 L HN 0.744 nan 8.230 nan 0.000 0.410 318 G N 0.499 109.382 108.800 0.139 0.000 2.320 318 G HA2 0.509 4.470 3.960 0.002 0.000 0.300 318 G HA3 0.509 4.470 3.960 0.002 0.000 0.300 318 G C 0.533 175.490 174.900 0.095 0.000 1.126 318 G CA -0.359 44.829 45.100 0.146 0.000 0.896 318 G HN 0.614 nan 8.290 nan 0.000 0.436 319 V N 3.062 123.030 119.914 0.090 0.000 2.245 319 V HA -0.164 3.958 4.120 0.002 0.000 0.233 319 V C 2.613 178.669 176.094 -0.064 0.000 1.028 319 V CA 2.238 64.535 62.300 -0.005 0.000 0.991 319 V CB -0.809 30.984 31.823 -0.049 0.000 0.640 319 V HN 0.772 nan 8.190 nan 0.000 0.461 320 E N -0.312 119.810 120.200 -0.131 0.000 2.451 320 E HA -0.341 4.010 4.350 0.002 0.000 0.241 320 E C 2.115 178.743 176.600 0.046 0.000 1.139 320 E CA 2.458 58.768 56.400 -0.150 0.000 1.034 320 E CB -0.472 29.230 29.700 0.003 0.000 0.867 320 E HN 0.451 nan 8.360 nan 0.000 0.459 321 R N -0.053 120.454 120.500 0.012 0.000 2.109 321 R HA -0.175 4.166 4.340 0.002 0.000 0.227 321 R C 2.100 178.377 176.300 -0.037 0.000 1.132 321 R CA 1.613 57.711 56.100 -0.004 0.000 0.907 321 R CB -0.474 29.814 30.300 -0.021 0.000 0.825 321 R HN 0.149 nan 8.270 nan 0.000 0.432 322 L N 0.722 121.909 121.223 -0.059 0.000 1.952 322 L HA -0.273 4.069 4.340 0.002 0.000 0.231 322 L C 2.662 179.398 176.870 -0.222 0.000 1.088 322 L CA 2.323 57.094 54.840 -0.115 0.000 0.802 322 L CB -1.771 40.230 42.059 -0.097 0.000 0.903 322 L HN 0.507 nan 8.230 nan 0.000 0.439 323 A N -0.947 121.703 122.820 -0.283 0.000 2.038 323 A HA -0.332 3.989 4.320 0.002 0.000 0.224 323 A C 2.277 179.720 177.584 -0.235 0.000 1.190 323 A CA 2.734 54.490 52.037 -0.469 0.000 0.668 323 A CB -0.553 18.279 19.000 -0.281 0.000 0.820 323 A HN 0.556 nan 8.150 nan 0.000 0.474 324 M N -1.298 118.310 119.600 0.013 0.000 2.098 324 M HA -0.023 4.459 4.480 0.002 0.000 0.262 324 M C 1.932 178.215 176.300 -0.029 0.000 1.072 324 M CA 1.644 57.004 55.300 0.099 0.000 1.133 324 M CB -0.327 32.353 32.600 0.133 0.000 1.344 324 M HN 0.582 nan 8.290 nan 0.000 0.414 325 L N -1.647 119.490 121.223 -0.143 0.000 2.660 325 L HA 0.146 4.488 4.340 0.002 0.000 0.238 325 L C 1.632 178.305 176.870 -0.329 0.000 1.161 325 L CA 0.868 55.540 54.840 -0.281 0.000 0.937 325 L CB -0.340 41.434 42.059 -0.475 0.000 1.122 325 L HN 0.145 nan 8.230 nan 0.000 0.435 326 R N -1.851 118.499 120.500 -0.249 0.000 2.513 326 R HA 0.153 4.494 4.340 0.002 0.000 0.245 326 R C 0.346 176.683 176.300 0.062 0.000 0.908 326 R CA 0.047 56.008 56.100 -0.231 0.000 1.023 326 R CB 0.488 30.528 30.300 -0.434 0.000 1.338 326 R HN 0.412 nan 8.270 nan 0.000 0.575 327 Y N -0.605 119.723 120.300 0.046 0.000 2.588 327 Y HA 0.387 4.939 4.550 0.003 0.000 0.247 327 Y C 0.718 176.654 175.900 0.061 0.000 1.157 327 Y CA -0.645 57.513 58.100 0.097 0.000 1.215 327 Y CB 0.850 39.508 38.460 0.331 0.000 1.245 327 Y HN 0.160 nan 8.280 nan 0.000 0.534 328 G N 2.284 111.186 108.800 0.171 0.000 2.372 328 G HA2 -0.274 3.688 3.960 0.002 0.000 0.297 328 G HA3 -0.274 3.688 3.960 0.002 0.000 0.297 328 G C -0.091 174.882 174.900 0.121 0.000 1.005 328 G CA 0.364 45.529 45.100 0.110 0.000 1.173 328 G HN 0.394 nan 8.290 nan 0.000 0.511 329 I N -0.454 120.211 120.570 0.158 0.000 2.330 329 I HA 0.280 4.451 4.170 0.002 0.000 0.289 329 I C -0.498 175.688 176.117 0.116 0.000 1.001 329 I CA -2.563 58.832 61.300 0.158 0.000 1.193 329 I CB 1.558 39.681 38.000 0.204 0.000 1.345 329 I HN 0.011 nan 8.210 nan 0.000 0.461 330 P HA -0.109 nan 4.420 nan 0.000 0.217 330 P C 0.112 177.489 177.300 0.129 0.000 1.151 330 P CA 1.203 64.379 63.100 0.128 0.000 0.828 330 P CB 0.327 32.112 31.700 0.141 0.000 0.788 331 D N -0.531 120.011 120.400 0.237 0.000 2.471 331 D HA 0.124 4.766 4.640 0.002 0.000 0.245 331 D C 1.080 177.346 176.300 -0.058 0.000 1.116 331 D CA -0.670 53.357 54.000 0.045 0.000 0.853 331 D CB 0.381 41.053 40.800 -0.214 0.000 1.123 331 D HN -0.301 nan 8.370 nan 0.000 0.540 332 I N 4.058 124.588 120.570 -0.067 0.000 2.300 332 I HA -0.238 3.934 4.170 0.002 0.000 0.252 332 I C 1.702 177.809 176.117 -0.016 0.000 1.119 332 I CA 1.368 62.664 61.300 -0.006 0.000 1.384 332 I CB -0.150 37.934 38.000 0.141 0.000 1.062 332 I HN 0.544 nan 8.210 nan 0.000 0.426 333 R N -0.882 119.552 120.500 -0.110 0.000 2.159 333 R HA -0.228 4.113 4.340 0.002 0.000 0.237 333 R C 2.118 178.313 176.300 -0.175 0.000 1.131 333 R CA 1.338 57.374 56.100 -0.107 0.000 0.982 333 R CB -0.429 29.739 30.300 -0.219 0.000 0.868 333 R HN 0.357 nan 8.270 nan 0.000 0.453 334 Y N -0.200 119.870 120.300 -0.384 0.000 2.165 334 Y HA -0.229 4.323 4.550 0.002 0.000 0.286 334 Y C 1.939 177.458 175.900 -0.633 0.000 1.155 334 Y CA 1.221 58.863 58.100 -0.763 0.000 1.164 334 Y CB -0.552 37.137 38.460 -1.285 0.000 0.978 334 Y HN -0.063 nan 8.280 nan 0.000 0.513 335 F N -1.766 118.164 119.950 -0.033 0.000 2.115 335 F HA -0.272 4.257 4.527 0.002 0.000 0.300 335 F C 1.923 177.674 175.800 -0.083 0.000 1.092 335 F CA 1.448 59.483 58.000 0.059 0.000 1.245 335 F CB -1.171 37.814 39.000 -0.025 0.000 0.995 335 F HN -0.011 nan 8.300 nan 0.000 0.481 336 F N -0.780 119.343 119.950 0.289 0.000 2.746 336 F HA 0.279 4.807 4.527 0.002 0.000 0.297 336 F C 2.367 178.227 175.800 0.099 0.000 1.113 336 F CA 0.328 58.427 58.000 0.166 0.000 1.367 336 F CB -1.022 38.047 39.000 0.115 0.000 1.111 336 F HN -0.100 nan 8.300 nan 0.000 0.590 337 G N -0.109 108.797 108.800 0.175 0.000 2.564 337 G HA2 -0.026 3.936 3.960 0.002 0.000 0.216 337 G HA3 -0.026 3.936 3.960 0.002 0.000 0.216 337 G C 1.782 176.759 174.900 0.128 0.000 1.124 337 G CA 0.634 45.793 45.100 0.097 0.000 0.764 337 G HN 0.571 nan 8.290 nan 0.000 0.550 338 G N -0.369 108.540 108.800 0.182 0.000 2.337 338 G HA2 -0.371 3.590 3.960 0.002 0.000 0.290 338 G HA3 -0.371 3.590 3.960 0.002 0.000 0.290 338 G C 0.519 175.528 174.900 0.181 0.000 1.003 338 G CA 0.626 45.843 45.100 0.195 0.000 0.825 338 G HN 0.770 nan 8.290 nan 0.000 0.509 339 R N -0.368 120.243 120.500 0.185 0.000 2.389 339 R HA 0.477 4.818 4.340 0.002 0.000 0.295 339 R C 1.779 178.227 176.300 0.246 0.000 1.075 339 R CA -0.670 55.544 56.100 0.189 0.000 1.005 339 R CB 0.168 30.574 30.300 0.175 0.000 0.987 339 R HN 0.230 nan 8.270 nan 0.000 0.452 340 L N 3.474 124.806 121.223 0.181 0.000 2.044 340 L HA -0.121 4.221 4.340 0.002 0.000 0.205 340 L C 1.808 178.769 176.870 0.151 0.000 1.075 340 L CA 1.108 56.044 54.840 0.159 0.000 0.747 340 L CB -0.335 41.795 42.059 0.118 0.000 0.903 340 L HN 0.558 nan 8.230 nan 0.000 0.435 341 K N -0.403 120.080 120.400 0.138 0.000 2.589 341 K HA -0.183 4.139 4.320 0.002 0.000 0.195 341 K C 1.316 178.001 176.600 0.141 0.000 1.042 341 K CA 1.072 57.423 56.287 0.105 0.000 0.940 341 K CB -0.255 32.300 32.500 0.092 0.000 0.776 341 K HN 0.239 nan 8.250 nan 0.000 0.487 342 F N -1.349 118.620 119.950 0.031 0.000 2.532 342 F HA 0.189 4.717 4.527 0.002 0.000 0.278 342 F C 1.189 177.085 175.800 0.161 0.000 0.975 342 F CA 0.129 58.153 58.000 0.039 0.000 1.292 342 F CB 0.098 39.106 39.000 0.013 0.000 1.112 342 F HN -0.167 nan 8.300 nan 0.000 0.703 343 L N 0.583 121.910 121.223 0.174 0.000 2.141 343 L HA -0.142 4.199 4.340 0.002 0.000 0.209 343 L C 2.060 178.969 176.870 0.066 0.000 1.094 343 L CA 1.466 56.340 54.840 0.058 0.000 0.763 343 L CB -0.744 41.404 42.059 0.149 0.000 0.908 343 L HN 0.265 nan 8.230 nan 0.000 0.437 344 E N 0.053 120.278 120.200 0.041 0.000 2.110 344 E HA -0.242 4.110 4.350 0.002 0.000 0.193 344 E C 1.986 178.533 176.600 -0.088 0.000 0.988 344 E CA 0.785 57.184 56.400 -0.002 0.000 0.804 344 E CB -0.124 29.577 29.700 0.002 0.000 0.745 344 E HN 0.540 nan 8.360 nan 0.000 0.458 345 Q N -0.571 119.113 119.800 -0.194 0.000 2.585 345 Q HA -0.148 4.193 4.340 0.002 0.000 0.219 345 Q C 0.683 176.257 176.000 -0.710 0.000 0.984 345 Q CA 0.844 56.372 55.803 -0.458 0.000 0.915 345 Q CB 0.007 28.351 28.738 -0.657 0.000 0.967 345 Q HN 0.322 nan 8.270 nan 0.000 0.530 346 F N -1.234 118.528 119.950 -0.314 0.000 2.706 346 F HA 0.184 4.712 4.527 0.002 0.000 0.313 346 F C 1.526 177.185 175.800 -0.236 0.000 1.096 346 F CA -0.362 57.439 58.000 -0.332 0.000 1.219 346 F CB 0.394 39.152 39.000 -0.404 0.000 1.051 346 F HN -0.158 nan 8.300 nan 0.000 0.568 347 K N 0.840 121.216 120.400 -0.040 0.000 2.059 347 K HA -0.193 4.129 4.320 0.002 0.000 0.212 347 K C 2.385 178.950 176.600 -0.059 0.000 1.050 347 K CA 1.700 57.966 56.287 -0.035 0.000 0.927 347 K CB -0.859 31.621 32.500 -0.034 0.000 0.714 347 K HN 0.399 nan 8.250 nan 0.000 0.447 348 G N 1.523 110.264 108.800 -0.098 0.000 2.552 348 G HA2 -0.216 3.745 3.960 0.002 0.000 0.216 348 G HA3 -0.216 3.745 3.960 0.002 0.000 0.216 348 G C 0.398 175.237 174.900 -0.102 0.000 1.240 348 G CA 0.767 45.807 45.100 -0.100 0.000 0.796 348 G HN 0.163 nan 8.290 nan 0.000 0.568 349 V N 3.256 123.083 119.914 -0.146 0.000 3.417 349 V HA -0.086 4.035 4.120 0.002 0.000 0.269 349 V C 0.508 176.546 176.094 -0.094 0.000 1.071 349 V CA 0.641 62.849 62.300 -0.155 0.000 1.170 349 V CB -1.699 29.982 31.823 -0.236 0.000 0.707 349 V HN 0.484 nan 8.190 nan 0.000 0.388 350 L N 0.000 121.179 121.223 -0.073 0.000 2.949 350 L HA 0.000 4.341 4.340 0.002 0.000 0.249 350 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 350 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502