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 3fn5_1_B DATA FIRST_RESID 87 DATA SEQUENCE MAAQQLPVIG GIAIPELGIN LPIFKGLGNT ELIYGAGTMK EEQVMGGENN DATA SEQUENCE YSLASHHIFG ITGSSQMLFS PLERAQNGMS IYLTDKEKIY EYIIKDVFTV DATA SEQUENCE APERVDVIDD TAGLKEVTLV TCTDIEATER IIVKGELKTE YDFDKAPADV DATA SEQUENCE LKAFNHSYNQ VST 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 87 M HA 0.000 nan 4.480 nan 0.000 0.227 87 M C 0.000 176.275 176.300 -0.042 0.000 1.140 87 M CA 0.000 55.229 55.300 -0.119 0.000 0.988 87 M CB 0.000 32.480 32.600 -0.200 0.000 1.302 88 A N 1.938 124.726 122.820 -0.054 0.000 2.624 88 A HA 0.385 4.704 4.320 -0.002 0.000 0.231 88 A C 0.703 178.338 177.584 0.084 0.000 1.034 88 A CA 0.866 52.916 52.037 0.021 0.000 0.754 88 A CB -0.096 18.925 19.000 0.035 0.000 0.953 88 A HN 1.077 nan 8.150 nan 0.000 0.509 89 A N 2.917 125.769 122.820 0.052 0.000 2.511 89 A HA 0.458 4.776 4.320 -0.002 0.000 0.242 89 A C 0.580 178.199 177.584 0.058 0.000 1.069 89 A CA -0.010 52.059 52.037 0.054 0.000 0.763 89 A CB 0.074 19.087 19.000 0.023 0.000 1.001 89 A HN 0.852 nan 8.150 nan 0.000 0.498 90 Q N 0.376 120.221 119.800 0.075 0.000 2.207 90 Q HA 0.235 4.573 4.340 -0.002 0.000 0.237 90 Q C 0.628 176.580 176.000 -0.081 0.000 0.998 90 Q CA -0.699 55.127 55.803 0.039 0.000 0.951 90 Q CB 0.890 29.774 28.738 0.244 0.000 1.213 90 Q HN 0.866 nan 8.270 nan 0.000 0.499 91 Q N -0.319 119.319 119.800 -0.270 0.000 2.311 91 Q HA 0.142 4.480 4.340 -0.002 0.000 0.203 91 Q C -0.256 175.622 176.000 -0.204 0.000 0.954 91 Q CA 1.016 56.644 55.803 -0.292 0.000 0.885 91 Q CB 0.380 28.828 28.738 -0.482 0.000 0.963 91 Q HN 0.452 nan 8.270 nan 0.000 0.471 92 L N -0.167 120.932 121.223 -0.207 0.000 2.327 92 L HA 0.555 4.894 4.340 -0.002 0.000 0.258 92 L C -2.329 174.599 176.870 0.095 0.000 1.024 92 L CA -2.747 52.012 54.840 -0.135 0.000 0.825 92 L CB 2.029 43.878 42.059 -0.350 0.000 1.386 92 L HN -0.131 nan 8.230 nan 0.000 0.417 93 P HA 0.107 nan 4.420 nan 0.000 0.271 93 P C -0.959 176.493 177.300 0.253 0.000 1.220 93 P CA -0.175 63.014 63.100 0.148 0.000 0.768 93 P CB 0.718 32.471 31.700 0.087 0.000 0.848 94 V N 5.352 125.361 119.914 0.158 0.000 2.432 94 V HA 0.157 4.276 4.120 -0.002 0.000 0.275 94 V C 1.590 177.686 176.094 0.004 0.000 1.043 94 V CA -0.010 62.305 62.300 0.025 0.000 0.925 94 V CB 0.886 32.691 31.823 -0.030 0.000 0.985 94 V HN 0.545 nan 8.190 nan 0.000 0.466 95 I N 1.468 122.024 120.570 -0.024 0.000 4.070 95 I HA 0.700 4.869 4.170 -0.002 0.000 0.328 95 I C 0.735 176.854 176.117 0.003 0.000 1.298 95 I CA 0.531 61.838 61.300 0.012 0.000 1.173 95 I CB 0.491 38.521 38.000 0.049 0.000 1.051 95 I HN 0.675 nan 8.210 nan 0.000 0.409 96 G N 0.268 109.050 108.800 -0.031 0.000 2.356 96 G HA2 0.517 4.475 3.960 -0.002 0.000 0.281 96 G HA3 0.517 4.475 3.960 -0.002 0.000 0.281 96 G C -1.368 173.537 174.900 0.008 0.000 1.246 96 G CA -0.186 44.916 45.100 0.002 0.000 0.889 96 G HN 0.421 nan 8.290 nan 0.000 0.486 97 G N -1.062 107.801 108.800 0.105 0.000 2.718 97 G HA2 0.672 4.631 3.960 -0.002 0.000 0.295 97 G HA3 0.672 4.631 3.960 -0.002 0.000 0.295 97 G C -1.804 173.321 174.900 0.374 0.000 1.421 97 G CA -0.372 44.868 45.100 0.234 0.000 0.902 97 G HN 1.194 nan 8.290 nan 0.000 0.501 98 I N 0.672 121.441 120.570 0.333 0.000 2.466 98 I HA 0.770 4.939 4.170 -0.002 0.000 0.289 98 I C -0.379 175.847 176.117 0.182 0.000 1.026 98 I CA -1.046 60.433 61.300 0.297 0.000 1.078 98 I CB 1.783 39.918 38.000 0.225 0.000 1.249 98 I HN 0.745 nan 8.210 nan 0.000 0.429 99 A N 8.243 131.063 122.820 -0.000 0.000 2.343 99 A HA 0.772 5.091 4.320 -0.002 0.000 0.308 99 A C -1.004 176.565 177.584 -0.026 0.000 1.092 99 A CA -0.470 51.434 52.037 -0.223 0.000 0.751 99 A CB 0.964 19.416 19.000 -0.914 0.000 1.203 99 A HN 0.667 nan 8.150 nan 0.000 0.452 100 I N 4.495 125.052 120.570 -0.022 0.000 2.595 100 I HA 0.279 4.448 4.170 -0.002 0.000 0.275 100 I C -1.874 174.231 176.117 -0.021 0.000 1.092 100 I CA -1.784 59.511 61.300 -0.008 0.000 1.145 100 I CB 2.124 40.086 38.000 -0.062 0.000 1.276 100 I HN 0.424 nan 8.210 nan 0.000 0.497 101 P HA -0.125 nan 4.420 nan 0.000 0.219 101 P C 1.178 178.458 177.300 -0.034 0.000 1.150 101 P CA 1.222 64.301 63.100 -0.035 0.000 0.814 101 P CB 0.341 32.028 31.700 -0.020 0.000 0.787 102 E N -0.594 119.598 120.200 -0.012 0.000 2.267 102 E HA -0.095 4.254 4.350 -0.002 0.000 0.197 102 E C 1.465 178.041 176.600 -0.041 0.000 0.998 102 E CA 0.741 57.127 56.400 -0.024 0.000 0.830 102 E CB -0.247 29.441 29.700 -0.020 0.000 0.751 102 E HN 0.319 nan 8.360 nan 0.000 0.491 103 L N -1.140 120.052 121.223 -0.051 0.000 2.766 103 L HA 0.232 4.571 4.340 -0.002 0.000 0.242 103 L C 1.116 177.951 176.870 -0.059 0.000 1.136 103 L CA 0.119 54.922 54.840 -0.061 0.000 0.933 103 L CB 0.698 42.709 42.059 -0.081 0.000 1.241 103 L HN 0.140 nan 8.230 nan 0.000 0.522 104 G N 1.666 110.424 108.800 -0.070 0.000 2.225 104 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.267 104 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.267 104 G C 0.164 175.030 174.900 -0.056 0.000 1.024 104 G CA 0.118 45.163 45.100 -0.092 0.000 0.784 104 G HN 0.333 nan 8.290 nan 0.000 0.507 105 I N 0.287 120.839 120.570 -0.030 0.000 2.342 105 I HA 0.403 4.572 4.170 -0.002 0.000 0.291 105 I C 0.164 176.304 176.117 0.038 0.000 1.010 105 I CA -0.710 60.609 61.300 0.031 0.000 1.308 105 I CB 1.598 39.630 38.000 0.054 0.000 1.400 105 I HN 0.126 nan 8.210 nan 0.000 0.488 106 N N 7.450 126.217 118.700 0.113 0.000 2.572 106 N HA 0.593 5.332 4.740 -0.002 0.000 0.287 106 N C -1.763 173.917 175.510 0.284 0.000 1.136 106 N CA -0.321 52.842 53.050 0.188 0.000 0.900 106 N CB 1.191 39.811 38.487 0.221 0.000 1.484 106 N HN 0.470 nan 8.380 nan 0.000 0.526 107 L N 2.838 124.135 121.223 0.123 0.000 2.415 107 L HA 0.740 5.078 4.340 -0.002 0.000 0.256 107 L C -2.315 174.282 176.870 -0.456 0.000 1.010 107 L CA -1.991 52.691 54.840 -0.264 0.000 0.826 107 L CB 3.055 45.022 42.059 -0.153 0.000 1.405 107 L HN 0.388 nan 8.230 nan 0.000 0.410 108 P HA 0.305 nan 4.420 nan 0.000 0.277 108 P C -1.020 175.871 177.300 -0.681 0.000 1.240 108 P CA -0.156 62.512 63.100 -0.720 0.000 0.798 108 P CB 1.137 32.294 31.700 -0.906 0.000 0.979 109 I N 2.370 122.628 120.570 -0.519 0.000 2.359 109 I HA 0.338 4.507 4.170 -0.002 0.000 0.294 109 I C 0.022 175.836 176.117 -0.505 0.000 0.987 109 I CA -0.549 60.521 61.300 -0.383 0.000 1.225 109 I CB 0.454 38.412 38.000 -0.070 0.000 1.366 109 I HN 0.168 nan 8.210 nan 0.000 0.466 110 F N 4.202 124.140 119.950 -0.019 0.000 2.556 110 F HA 0.445 4.972 4.527 -0.001 0.000 0.327 110 F C 0.339 176.128 175.800 -0.018 0.000 1.059 110 F CA -1.067 56.921 58.000 -0.020 0.000 0.953 110 F CB 1.134 40.112 39.000 -0.035 0.000 1.227 110 F HN 0.268 nan 8.300 nan 0.000 0.478 111 K N 1.507 122.020 120.400 0.188 0.000 2.339 111 K HA 0.503 4.822 4.320 -0.002 0.000 0.286 111 K C 0.313 176.946 176.600 0.055 0.000 1.050 111 K CA 0.619 56.956 56.287 0.085 0.000 0.956 111 K CB 0.074 32.611 32.500 0.061 0.000 0.990 111 K HN 0.924 nan 8.250 nan 0.000 0.475 112 G N 2.453 111.261 108.800 0.015 0.000 2.760 112 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.246 112 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.246 112 G C -0.151 174.740 174.900 -0.016 0.000 1.359 112 G CA -0.418 44.677 45.100 -0.008 0.000 0.861 112 G HN 0.607 nan 8.290 nan 0.000 0.541 113 L N 1.513 122.720 121.223 -0.028 0.000 3.202 113 L HA 0.425 4.764 4.340 -0.002 0.000 0.278 113 L C 1.671 178.516 176.870 -0.041 0.000 1.268 113 L CA 0.106 54.920 54.840 -0.044 0.000 1.034 113 L CB 0.104 42.141 42.059 -0.035 0.000 1.407 113 L HN 0.881 nan 8.230 nan 0.000 0.581 114 G N -0.499 108.278 108.800 -0.039 0.000 2.594 114 G HA2 -0.024 3.934 3.960 -0.002 0.000 0.243 114 G HA3 -0.024 3.934 3.960 -0.002 0.000 0.243 114 G C 0.714 175.594 174.900 -0.032 0.000 1.229 114 G CA -0.314 44.768 45.100 -0.030 0.000 0.843 114 G HN 0.159 nan 8.290 nan 0.000 0.578 115 N N 0.041 118.750 118.700 0.015 0.000 2.205 115 N HA -0.117 4.622 4.740 -0.002 0.000 0.186 115 N C 2.416 177.936 175.510 0.017 0.000 1.015 115 N CA 1.612 54.707 53.050 0.075 0.000 0.862 115 N CB -0.231 38.316 38.487 0.100 0.000 0.986 115 N HN 0.502 nan 8.380 nan 0.000 0.429 116 T N 1.225 115.772 114.554 -0.012 0.000 2.737 116 T HA -0.084 4.265 4.350 -0.002 0.000 0.265 116 T C 1.685 176.356 174.700 -0.047 0.000 1.038 116 T CA 1.157 63.260 62.100 0.005 0.000 1.144 116 T CB -0.171 68.697 68.868 0.000 0.000 0.866 116 T HN 0.239 nan 8.240 nan 0.000 0.434 117 E N 1.129 121.235 120.200 -0.156 0.000 2.058 117 E HA -0.034 4.314 4.350 -0.002 0.000 0.194 117 E C 2.069 178.650 176.600 -0.033 0.000 0.997 117 E CA 0.911 57.196 56.400 -0.192 0.000 0.801 117 E CB -0.405 29.247 29.700 -0.080 0.000 0.746 117 E HN 0.401 nan 8.360 nan 0.000 0.450 118 L N -0.179 120.943 121.223 -0.170 0.000 2.395 118 L HA 0.010 4.349 4.340 -0.002 0.000 0.218 118 L C 1.920 178.590 176.870 -0.333 0.000 1.130 118 L CA 0.205 54.809 54.840 -0.393 0.000 0.826 118 L CB -0.052 41.527 42.059 -0.800 0.000 0.941 118 L HN 0.156 nan 8.230 nan 0.000 0.451 119 I N -1.664 118.827 120.570 -0.132 0.000 3.427 119 I HA -0.131 4.038 4.170 -0.002 0.000 0.288 119 I C 1.656 177.636 176.117 -0.229 0.000 1.249 119 I CA 1.203 62.434 61.300 -0.114 0.000 1.421 119 I CB 0.071 37.969 38.000 -0.171 0.000 1.086 119 I HN 0.073 nan 8.210 nan 0.000 0.448 120 Y N -0.707 119.601 120.300 0.013 0.000 2.481 120 Y HA 0.476 5.024 4.550 -0.003 0.000 0.258 120 Y C 1.348 177.330 175.900 0.136 0.000 1.103 120 Y CA 0.211 58.361 58.100 0.083 0.000 1.287 120 Y CB 0.573 39.075 38.460 0.071 0.000 1.108 120 Y HN 0.110 nan 8.280 nan 0.000 0.529 121 G N -0.429 108.512 108.800 0.236 0.000 2.510 121 G HA2 0.554 4.513 3.960 -0.002 0.000 0.277 121 G HA3 0.554 4.513 3.960 -0.002 0.000 0.277 121 G C -1.787 173.016 174.900 -0.162 0.000 1.223 121 G CA -0.281 44.822 45.100 0.005 0.000 0.887 121 G HN 0.061 nan 8.290 nan 0.000 0.485 122 A N -0.725 121.958 122.820 -0.228 0.000 2.318 122 A HA 0.839 5.157 4.320 -0.002 0.000 0.324 122 A C 0.295 177.831 177.584 -0.081 0.000 1.170 122 A CA 0.229 52.097 52.037 -0.282 0.000 0.810 122 A CB 1.162 20.019 19.000 -0.238 0.000 1.198 122 A HN 1.857 nan 8.150 nan 0.000 0.484 123 G N 1.025 109.781 108.800 -0.074 0.000 2.371 123 G HA2 0.520 4.478 3.960 -0.002 0.000 0.326 123 G HA3 0.520 4.478 3.960 -0.002 0.000 0.326 123 G C 0.201 175.077 174.900 -0.039 0.000 1.127 123 G CA 0.067 45.165 45.100 -0.003 0.000 0.885 123 G HN 1.089 nan 8.290 nan 0.000 0.477 124 T N 0.416 114.946 114.554 -0.040 0.000 2.916 124 T HA 0.200 4.548 4.350 -0.002 0.000 0.303 124 T C 1.308 175.941 174.700 -0.113 0.000 1.025 124 T CA -0.270 61.754 62.100 -0.127 0.000 1.142 124 T CB 1.105 69.879 68.868 -0.156 0.000 0.947 124 T HN 0.365 nan 8.240 nan 0.000 0.544 125 M N 1.277 120.792 119.600 -0.142 0.000 2.509 125 M HA 0.222 4.700 4.480 -0.002 0.000 0.250 125 M C 0.539 176.784 176.300 -0.091 0.000 1.132 125 M CA 0.584 55.827 55.300 -0.095 0.000 1.080 125 M CB 0.114 32.667 32.600 -0.077 0.000 1.408 125 M HN 0.542 nan 8.290 nan 0.000 0.484 126 K N -0.764 119.561 120.400 -0.125 0.000 2.469 126 K HA 0.150 4.469 4.320 -0.002 0.000 0.254 126 K C 0.475 177.019 176.600 -0.093 0.000 0.939 126 K CA -0.279 55.951 56.287 -0.096 0.000 0.812 126 K CB 2.656 35.096 32.500 -0.099 0.000 1.301 126 K HN -0.243 nan 8.250 nan 0.000 0.433 127 E N 0.923 121.090 120.200 -0.056 0.000 2.107 127 E HA -0.079 4.270 4.350 -0.002 0.000 0.191 127 E C -0.323 176.257 176.600 -0.033 0.000 0.982 127 E CA 1.204 57.581 56.400 -0.038 0.000 0.809 127 E CB 0.274 29.961 29.700 -0.021 0.000 0.756 127 E HN 0.467 nan 8.360 nan 0.000 0.459 128 E N 0.704 120.884 120.200 -0.033 0.000 2.149 128 E HA 0.431 4.779 4.350 -0.002 0.000 0.255 128 E C -0.556 176.030 176.600 -0.023 0.000 0.888 128 E CA -0.338 56.053 56.400 -0.016 0.000 0.742 128 E CB 1.073 30.770 29.700 -0.005 0.000 1.164 128 E HN 0.638 nan 8.360 nan 0.000 0.422 129 Q N -0.784 119.008 119.800 -0.012 0.000 2.426 129 Q HA 0.698 5.036 4.340 -0.002 0.000 0.278 129 Q C -1.361 174.737 176.000 0.164 0.000 1.007 129 Q CA -0.947 54.869 55.803 0.021 0.000 0.850 129 Q CB 1.977 30.630 28.738 -0.141 0.000 1.427 129 Q HN 0.287 nan 8.270 nan 0.000 0.391 130 V N 2.697 122.742 119.914 0.218 0.000 2.487 130 V HA 0.398 4.516 4.120 -0.002 0.000 0.298 130 V C -0.048 176.067 176.094 0.036 0.000 1.028 130 V CA -0.765 61.621 62.300 0.144 0.000 0.860 130 V CB 1.693 33.546 31.823 0.049 0.000 0.991 130 V HN 0.848 nan 8.190 nan 0.000 0.427 131 M N 3.277 122.705 119.600 -0.287 0.000 2.248 131 M HA 0.299 4.777 4.480 -0.002 0.000 0.345 131 M C 1.422 177.254 176.300 -0.780 0.000 1.243 131 M CA 1.466 56.304 55.300 -0.770 0.000 1.090 131 M CB 0.291 32.249 32.600 -1.070 0.000 1.683 131 M HN 1.056 nan 8.290 nan 0.000 0.450 132 G N 2.190 110.636 108.800 -0.590 0.000 2.168 132 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.263 132 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.263 132 G C 0.289 175.138 174.900 -0.085 0.000 0.977 132 G CA 0.094 45.009 45.100 -0.307 0.000 0.659 132 G HN 1.065 nan 8.290 nan 0.000 0.533 133 G N -0.856 107.917 108.800 -0.046 0.000 2.502 133 G HA2 0.535 4.494 3.960 -0.002 0.000 0.305 133 G HA3 0.535 4.494 3.960 -0.002 0.000 0.305 133 G C -0.006 174.923 174.900 0.049 0.000 1.190 133 G CA 0.018 45.126 45.100 0.013 0.000 0.933 133 G HN 0.374 nan 8.290 nan 0.000 0.503 134 E N 0.471 120.696 120.200 0.041 0.000 1.999 134 E HA 0.103 4.451 4.350 -0.002 0.000 0.296 134 E C 0.154 176.784 176.600 0.050 0.000 1.187 134 E CA -0.145 56.282 56.400 0.045 0.000 1.229 134 E CB -0.825 28.895 29.700 0.032 0.000 1.131 134 E HN 0.628 nan 8.360 nan 0.000 0.478 135 N N 1.108 119.849 118.700 0.069 0.000 3.261 135 N HA 0.089 4.828 4.740 -0.002 0.000 0.248 135 N C -1.332 174.230 175.510 0.087 0.000 1.498 135 N CA -1.040 52.049 53.050 0.066 0.000 0.884 135 N CB 0.468 38.991 38.487 0.060 0.000 1.428 135 N HN -0.053 nan 8.380 nan 0.000 0.517 136 N N 0.562 119.299 118.700 0.062 0.000 2.589 136 N HA 0.157 4.896 4.740 -0.002 0.000 0.232 136 N C -1.847 173.684 175.510 0.036 0.000 1.015 136 N CA -0.292 52.790 53.050 0.053 0.000 0.931 136 N CB -0.203 38.302 38.487 0.031 0.000 1.150 136 N HN 0.499 nan 8.380 nan 0.000 0.512 137 Y N 3.123 123.385 120.300 -0.063 0.000 2.584 137 Y HA 0.161 4.710 4.550 -0.001 0.000 0.351 137 Y C 0.211 176.051 175.900 -0.100 0.000 1.030 137 Y CA -0.161 57.887 58.100 -0.087 0.000 1.332 137 Y CB 0.142 38.528 38.460 -0.124 0.000 1.148 137 Y HN 0.435 nan 8.280 nan 0.000 0.528 138 S N 6.681 122.192 115.700 -0.316 0.000 2.475 138 S HA 0.824 5.293 4.470 -0.002 0.000 0.298 138 S C -1.144 173.354 174.600 -0.171 0.000 1.119 138 S CA -0.851 57.248 58.200 -0.168 0.000 1.085 138 S CB 1.570 64.694 63.200 -0.127 0.000 1.028 138 S HN 0.664 nan 8.310 nan 0.000 0.489 139 L N 1.754 122.968 121.223 -0.014 0.000 2.445 139 L HA 0.839 5.177 4.340 -0.002 0.000 0.262 139 L C -0.381 176.580 176.870 0.151 0.000 0.974 139 L CA -0.892 53.986 54.840 0.063 0.000 0.822 139 L CB 2.295 44.471 42.059 0.196 0.000 1.339 139 L HN 0.948 nan 8.230 nan 0.000 0.409 140 A N 1.598 124.440 122.820 0.036 0.000 2.374 140 A HA 0.918 5.237 4.320 -0.002 0.000 0.317 140 A C -0.853 176.532 177.584 -0.331 0.000 1.094 140 A CA -0.505 51.526 52.037 -0.010 0.000 0.765 140 A CB 2.128 21.101 19.000 -0.045 0.000 1.268 140 A HN 0.533 nan 8.150 nan 0.000 0.438 141 S N -0.335 115.089 115.700 -0.461 0.000 2.570 141 S HA 0.549 5.017 4.470 -0.002 0.000 0.270 141 S C -1.208 173.232 174.600 -0.267 0.000 1.149 141 S CA -0.693 57.103 58.200 -0.674 0.000 0.837 141 S CB 0.712 63.064 63.200 -1.412 0.000 1.124 141 S HN 0.748 nan 8.310 nan 0.000 0.465 142 H N 1.783 120.771 119.070 -0.138 0.000 2.679 142 H HA 0.252 4.806 4.556 -0.002 0.000 0.369 142 H C -0.107 175.239 175.328 0.029 0.000 1.178 142 H CA 0.310 56.350 56.048 -0.013 0.000 1.419 142 H CB 0.291 30.041 29.762 -0.020 0.000 1.458 142 H HN 0.696 nan 8.280 nan 0.000 0.605 143 H N 1.859 120.993 119.070 0.107 0.000 2.488 143 H HA 0.256 4.811 4.556 -0.002 0.000 0.322 143 H C -0.405 174.749 175.328 -0.290 0.000 1.078 143 H CA -0.857 55.121 56.048 -0.116 0.000 1.260 143 H CB 0.369 30.070 29.762 -0.103 0.000 1.425 143 H HN 0.256 nan 8.280 nan 0.000 0.471 144 I N 5.871 126.378 120.570 -0.105 0.000 2.437 144 I HA 0.221 4.389 4.170 -0.002 0.000 0.298 144 I C -0.526 175.353 176.117 -0.397 0.000 0.984 144 I CA -0.341 60.877 61.300 -0.138 0.000 1.214 144 I CB 0.782 38.757 38.000 -0.043 0.000 1.365 144 I HN 0.548 nan 8.210 nan 0.000 0.469 145 F N 1.308 121.294 119.950 0.059 0.000 2.588 145 F HA 0.640 5.165 4.527 -0.002 0.000 0.314 145 F C 1.067 176.874 175.800 0.012 0.000 1.069 145 F CA 0.014 58.028 58.000 0.023 0.000 0.931 145 F CB 1.984 40.958 39.000 -0.044 0.000 1.260 145 F HN 0.695 nan 8.300 nan 0.000 0.465 146 G N 1.176 110.099 108.800 0.205 0.000 3.329 146 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.220 146 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.220 146 G C 0.182 175.127 174.900 0.076 0.000 1.358 146 G CA -0.209 44.962 45.100 0.118 0.000 0.856 146 G HN 0.510 nan 8.290 nan 0.000 0.551 147 I N 3.245 123.855 120.570 0.067 0.000 2.845 147 I HA 0.072 4.241 4.170 -0.002 0.000 0.296 147 I C 1.315 177.457 176.117 0.041 0.000 1.216 147 I CA 0.767 62.094 61.300 0.046 0.000 1.438 147 I CB -0.001 38.022 38.000 0.038 0.000 1.342 147 I HN 0.310 nan 8.210 nan 0.000 0.577 148 T N 6.247 120.822 114.554 0.035 0.000 2.822 148 T HA 0.234 4.583 4.350 -0.002 0.000 0.288 148 T C 1.122 175.840 174.700 0.031 0.000 0.991 148 T CA 0.935 63.054 62.100 0.033 0.000 1.176 148 T CB 0.290 69.175 68.868 0.029 0.000 0.951 148 T HN 1.014 nan 8.240 nan 0.000 0.526 149 G N 2.938 111.756 108.800 0.029 0.000 2.175 149 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.244 149 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.244 149 G C 1.372 176.282 174.900 0.017 0.000 0.982 149 G CA 0.408 45.523 45.100 0.025 0.000 0.641 149 G HN 0.670 nan 8.290 nan 0.000 0.527 150 S N 0.700 116.410 115.700 0.016 0.000 2.380 150 S HA -0.206 4.262 4.470 -0.002 0.000 0.229 150 S C 2.632 177.212 174.600 -0.034 0.000 1.043 150 S CA 2.554 60.751 58.200 -0.005 0.000 1.038 150 S CB -0.343 62.862 63.200 0.008 0.000 0.872 150 S HN 1.613 nan 8.310 nan 0.000 0.456 151 S N 0.693 116.383 115.700 -0.016 0.000 2.507 151 S HA -0.031 4.438 4.470 -0.002 0.000 0.235 151 S C 1.389 175.958 174.600 -0.051 0.000 0.988 151 S CA 0.619 58.800 58.200 -0.032 0.000 0.944 151 S CB -0.269 62.933 63.200 0.004 0.000 0.762 151 S HN 0.587 nan 8.310 nan 0.000 0.526 152 Q N -0.148 119.635 119.800 -0.028 0.000 2.282 152 Q HA 0.394 4.732 4.340 -0.002 0.000 0.206 152 Q C -0.126 175.869 176.000 -0.008 0.000 0.878 152 Q CA -0.021 55.771 55.803 -0.018 0.000 0.944 152 Q CB 0.297 29.036 28.738 0.001 0.000 1.100 152 Q HN 0.592 nan 8.270 nan 0.000 0.509 153 M N 0.627 120.216 119.600 -0.018 0.000 2.409 153 M HA 0.258 4.737 4.480 -0.002 0.000 0.329 153 M C 0.297 176.594 176.300 -0.005 0.000 1.180 153 M CA -0.325 54.977 55.300 0.003 0.000 1.053 153 M CB 1.334 33.937 32.600 0.004 0.000 1.586 153 M HN 0.019 nan 8.290 nan 0.000 0.461 154 L N 0.392 121.629 121.223 0.023 0.000 5.840 154 L HA -0.401 3.938 4.340 -0.002 0.000 0.053 154 L C 0.879 177.843 176.870 0.157 0.000 2.327 154 L CA 1.464 56.313 54.840 0.016 0.000 1.715 154 L CB -0.986 41.045 42.059 -0.046 0.000 2.706 154 L HN 0.762 nan 8.230 nan 0.000 0.957 155 F N -0.210 119.673 119.950 -0.112 0.000 2.660 155 F HA 0.039 4.565 4.527 -0.001 0.000 0.302 155 F C 2.096 177.709 175.800 -0.311 0.000 1.103 155 F CA 0.014 57.919 58.000 -0.157 0.000 1.340 155 F CB 0.319 39.251 39.000 -0.112 0.000 1.048 155 F HN 0.287 nan 8.300 nan 0.000 0.551 156 S N 1.328 116.882 115.700 -0.243 0.000 2.387 156 S HA -0.157 4.311 4.470 -0.002 0.000 0.230 156 S C -0.904 173.459 174.600 -0.395 0.000 1.035 156 S CA 1.244 59.043 58.200 -0.669 0.000 1.014 156 S CB -1.196 61.736 63.200 -0.447 0.000 0.836 156 S HN 0.266 nan 8.310 nan 0.000 0.466 157 P HA 0.024 nan 4.420 nan 0.000 0.228 157 P C 0.926 178.132 177.300 -0.156 0.000 1.151 157 P CA 0.655 63.670 63.100 -0.142 0.000 0.770 157 P CB -0.213 31.432 31.700 -0.091 0.000 0.786 158 L N -0.476 120.623 121.223 -0.207 0.000 2.362 158 L HA -0.127 4.212 4.340 -0.002 0.000 0.219 158 L C 2.154 178.945 176.870 -0.132 0.000 1.134 158 L CA 1.003 55.717 54.840 -0.209 0.000 0.807 158 L CB -0.835 41.056 42.059 -0.281 0.000 0.927 158 L HN 0.036 nan 8.230 nan 0.000 0.447 159 E N 1.151 121.284 120.200 -0.112 0.000 2.273 159 E HA -0.232 4.117 4.350 -0.002 0.000 0.198 159 E C 1.654 178.239 176.600 -0.025 0.000 1.002 159 E CA 1.190 57.573 56.400 -0.028 0.000 0.828 159 E CB -0.029 29.680 29.700 0.017 0.000 0.747 159 E HN 0.633 nan 8.360 nan 0.000 0.491 160 R N -0.684 119.785 120.500 -0.050 0.000 2.596 160 R HA 0.439 4.778 4.340 -0.002 0.000 0.369 160 R C 0.288 176.559 176.300 -0.049 0.000 1.042 160 R CA 0.006 56.085 56.100 -0.036 0.000 1.120 160 R CB 0.390 30.672 30.300 -0.029 0.000 1.353 160 R HN -0.120 nan 8.270 nan 0.000 0.564 161 A N 1.613 124.390 122.820 -0.072 0.000 2.520 161 A HA 0.182 4.501 4.320 -0.002 0.000 0.235 161 A C -0.379 177.176 177.584 -0.047 0.000 1.065 161 A CA 0.325 52.315 52.037 -0.079 0.000 0.764 161 A CB 0.326 19.255 19.000 -0.118 0.000 1.002 161 A HN 0.453 nan 8.150 nan 0.000 0.502 162 Q N 0.982 120.757 119.800 -0.041 0.000 2.416 162 Q HA 0.273 4.612 4.340 -0.002 0.000 0.281 162 Q C -1.196 174.793 176.000 -0.018 0.000 1.067 162 Q CA -1.106 54.684 55.803 -0.021 0.000 0.809 162 Q CB 1.254 29.982 28.738 -0.016 0.000 1.418 162 Q HN 0.783 nan 8.270 nan 0.000 0.411 163 N N 0.362 119.059 118.700 -0.004 0.000 2.356 163 N HA 0.213 4.952 4.740 -0.002 0.000 0.252 163 N C 1.170 176.676 175.510 -0.007 0.000 1.241 163 N CA 1.841 54.891 53.050 -0.000 0.000 0.861 163 N CB 0.360 38.852 38.487 0.009 0.000 1.075 163 N HN 0.922 nan 8.380 nan 0.000 0.461 164 G N 0.824 109.619 108.800 -0.009 0.000 2.254 164 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.225 164 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.225 164 G C 0.190 175.076 174.900 -0.024 0.000 1.003 164 G CA -0.156 44.936 45.100 -0.012 0.000 0.622 164 G HN 0.499 nan 8.290 nan 0.000 0.507 165 M N 2.004 121.584 119.600 -0.034 0.000 2.245 165 M HA 0.398 4.876 4.480 -0.002 0.000 0.344 165 M C 0.444 176.694 176.300 -0.083 0.000 1.170 165 M CA 0.368 55.638 55.300 -0.050 0.000 1.135 165 M CB 0.864 33.430 32.600 -0.056 0.000 1.574 165 M HN 0.157 nan 8.290 nan 0.000 0.452 166 S N 3.623 119.250 115.700 -0.122 0.000 2.513 166 S HA 0.499 4.968 4.470 -0.002 0.000 0.276 166 S C -0.215 174.181 174.600 -0.339 0.000 1.254 166 S CA -0.618 57.413 58.200 -0.283 0.000 1.053 166 S CB 0.310 63.243 63.200 -0.444 0.000 0.958 166 S HN 0.449 nan 8.310 nan 0.000 0.491 167 I N 3.489 123.872 120.570 -0.312 0.000 2.354 167 I HA 0.340 4.509 4.170 -0.002 0.000 0.292 167 I C -1.174 174.816 176.117 -0.213 0.000 0.989 167 I CA -0.628 60.556 61.300 -0.194 0.000 1.188 167 I CB 0.922 38.865 38.000 -0.095 0.000 1.342 167 I HN 0.581 nan 8.210 nan 0.000 0.457 168 Y N 6.383 126.746 120.300 0.106 0.000 2.335 168 Y HA 0.583 5.130 4.550 -0.005 0.000 0.338 168 Y C -0.175 175.933 175.900 0.346 0.000 0.977 168 Y CA -0.711 57.523 58.100 0.223 0.000 1.114 168 Y CB 1.322 39.890 38.460 0.180 0.000 1.182 168 Y HN 0.286 nan 8.280 nan 0.000 0.463 169 L N 2.607 124.142 121.223 0.519 0.000 2.334 169 L HA 0.717 5.056 4.340 -0.002 0.000 0.273 169 L C -0.040 177.086 176.870 0.426 0.000 1.013 169 L CA -0.719 54.369 54.840 0.415 0.000 0.816 169 L CB 2.230 44.396 42.059 0.179 0.000 1.278 169 L HN 0.572 nan 8.230 nan 0.000 0.431 170 T N -0.829 113.889 114.554 0.273 0.000 2.893 170 T HA 0.310 4.658 4.350 -0.002 0.000 0.293 170 T C -0.493 174.273 174.700 0.110 0.000 1.027 170 T CA -0.604 61.567 62.100 0.118 0.000 0.988 170 T CB 1.270 70.031 68.868 -0.179 0.000 1.043 170 T HN 0.743 nan 8.240 nan 0.000 0.461 171 D N 2.895 123.381 120.400 0.143 0.000 2.424 171 D HA 0.256 4.895 4.640 -0.002 0.000 0.220 171 D C 0.884 177.195 176.300 0.017 0.000 1.150 171 D CA -0.349 53.703 54.000 0.085 0.000 0.831 171 D CB 0.017 40.896 40.800 0.131 0.000 0.981 171 D HN 0.793 nan 8.370 nan 0.000 0.500 172 K N -0.962 119.413 120.400 -0.042 0.000 3.471 172 K HA -0.306 4.012 4.320 -0.002 0.000 0.289 172 K C 1.279 177.788 176.600 -0.152 0.000 0.879 172 K CA 1.592 57.772 56.287 -0.178 0.000 1.257 172 K CB -1.237 31.173 32.500 -0.149 0.000 1.334 172 K HN 0.325 nan 8.250 nan 0.000 0.491 173 E N 1.655 121.837 120.200 -0.031 0.000 2.057 173 E HA 0.041 4.390 4.350 -0.002 0.000 0.190 173 E C -0.031 176.587 176.600 0.030 0.000 0.969 173 E CA 0.718 57.117 56.400 -0.002 0.000 0.812 173 E CB 0.487 30.197 29.700 0.017 0.000 0.777 173 E HN 0.226 nan 8.360 nan 0.000 0.455 174 K N 0.125 120.514 120.400 -0.019 0.000 2.395 174 K HA 0.495 4.814 4.320 -0.002 0.000 0.247 174 K C -0.947 175.458 176.600 -0.324 0.000 0.973 174 K CA -0.669 55.486 56.287 -0.220 0.000 0.828 174 K CB 2.418 34.644 32.500 -0.457 0.000 1.272 174 K HN -0.028 nan 8.250 nan 0.000 0.439 175 I N 1.962 122.215 120.570 -0.529 0.000 2.412 175 I HA 0.322 4.491 4.170 -0.002 0.000 0.296 175 I C -1.151 174.460 176.117 -0.844 0.000 0.987 175 I CA -0.783 60.197 61.300 -0.532 0.000 1.180 175 I CB 0.917 38.667 38.000 -0.417 0.000 1.340 175 I HN 0.439 nan 8.210 nan 0.000 0.455 176 Y N 3.789 124.001 120.300 -0.146 0.000 2.331 176 Y HA 0.381 4.929 4.550 -0.002 0.000 0.334 176 Y C -0.063 175.810 175.900 -0.045 0.000 0.960 176 Y CA -0.738 57.266 58.100 -0.159 0.000 1.130 176 Y CB 1.419 39.844 38.460 -0.058 0.000 1.164 176 Y HN 0.467 nan 8.280 nan 0.000 0.458 177 E N 3.550 123.716 120.200 -0.057 0.000 2.134 177 E HA 0.365 4.714 4.350 -0.002 0.000 0.278 177 E C -1.708 174.772 176.600 -0.201 0.000 0.959 177 E CA -0.589 55.766 56.400 -0.076 0.000 0.783 177 E CB 0.789 30.495 29.700 0.010 0.000 1.095 177 E HN 0.595 nan 8.360 nan 0.000 0.399 178 Y N 3.107 123.323 120.300 -0.140 0.000 2.487 178 Y HA 0.402 4.951 4.550 -0.001 0.000 0.337 178 Y C 0.186 176.002 175.900 -0.139 0.000 1.076 178 Y CA -1.030 57.012 58.100 -0.098 0.000 1.115 178 Y CB 1.273 39.692 38.460 -0.068 0.000 1.235 178 Y HN 0.390 nan 8.280 nan 0.000 0.468 179 I N 3.837 124.443 120.570 0.061 0.000 2.378 179 I HA 0.282 4.450 4.170 -0.002 0.000 0.291 179 I C 0.003 176.135 176.117 0.026 0.000 0.992 179 I CA -0.863 60.441 61.300 0.006 0.000 1.154 179 I CB 1.340 39.336 38.000 -0.006 0.000 1.315 179 I HN 0.553 nan 8.210 nan 0.000 0.448 180 I N 6.850 127.416 120.570 -0.005 0.000 2.683 180 I HA -0.070 4.099 4.170 -0.002 0.000 0.286 180 I C 1.400 177.525 176.117 0.013 0.000 1.175 180 I CA 0.460 61.757 61.300 -0.004 0.000 1.429 180 I CB 0.499 38.481 38.000 -0.031 0.000 1.371 180 I HN 0.685 nan 8.210 nan 0.000 0.569 181 K N 2.596 123.015 120.400 0.031 0.000 2.464 181 K HA 0.322 4.641 4.320 -0.002 0.000 0.206 181 K C -0.361 176.273 176.600 0.056 0.000 1.186 181 K CA -0.188 56.122 56.287 0.039 0.000 0.990 181 K CB 0.924 33.450 32.500 0.043 0.000 1.003 181 K HN 0.417 nan 8.250 nan 0.000 0.562 182 D N 0.512 120.964 120.400 0.087 0.000 2.886 182 D HA 0.313 4.951 4.640 -0.002 0.000 0.216 182 D C -1.865 174.551 176.300 0.194 0.000 1.256 182 D CA -0.437 53.660 54.000 0.161 0.000 0.844 182 D CB 2.751 43.680 40.800 0.215 0.000 1.669 182 D HN -0.062 nan 8.370 nan 0.000 0.513 183 V N 4.140 124.181 119.914 0.211 0.000 2.482 183 V HA 0.746 4.865 4.120 -0.002 0.000 0.295 183 V C -0.598 175.640 176.094 0.241 0.000 1.026 183 V CA -0.689 61.679 62.300 0.114 0.000 0.856 183 V CB 0.877 32.716 31.823 0.026 0.000 1.001 183 V HN 0.489 nan 8.190 nan 0.000 0.424 184 F N 1.462 121.405 119.950 -0.010 0.000 2.789 184 F HA 0.938 5.463 4.527 -0.003 0.000 0.319 184 F C -0.326 175.480 175.800 0.009 0.000 1.168 184 F CA -0.861 57.139 58.000 0.000 0.000 0.934 184 F CB 1.672 40.673 39.000 0.000 0.000 1.375 184 F HN 0.423 nan 8.300 nan 0.000 0.480 185 T N 0.048 114.706 114.554 0.175 0.000 2.908 185 T HA 0.825 5.173 4.350 -0.002 0.000 0.290 185 T C -0.862 173.931 174.700 0.154 0.000 1.034 185 T CA -0.319 61.817 62.100 0.059 0.000 1.010 185 T CB 1.473 70.376 68.868 0.059 0.000 1.068 185 T HN 1.781 nan 8.240 nan 0.000 0.481 186 V N -1.264 118.699 119.914 0.082 0.000 3.159 186 V HA 0.982 5.101 4.120 -0.002 0.000 0.308 186 V C 0.164 176.295 176.094 0.063 0.000 1.190 186 V CA -1.434 60.932 62.300 0.109 0.000 1.037 186 V CB 1.094 33.000 31.823 0.139 0.000 1.060 186 V HN 1.431 nan 8.190 nan 0.000 0.437 187 A N 1.995 124.851 122.820 0.059 0.000 2.425 187 A HA 0.658 4.977 4.320 -0.002 0.000 0.242 187 A C -1.385 176.222 177.584 0.038 0.000 1.077 187 A CA -0.896 51.166 52.037 0.042 0.000 0.781 187 A CB -0.210 18.811 19.000 0.036 0.000 1.020 187 A HN 0.841 nan 8.150 nan 0.000 0.494 188 P HA -0.110 nan 4.420 nan 0.000 0.221 188 P C 0.612 177.928 177.300 0.027 0.000 1.145 188 P CA 1.241 64.359 63.100 0.029 0.000 0.795 188 P CB 0.180 31.895 31.700 0.025 0.000 0.775 189 E N -0.976 119.240 120.200 0.026 0.000 2.347 189 E HA -0.061 4.288 4.350 -0.002 0.000 0.196 189 E C 1.123 177.741 176.600 0.029 0.000 1.008 189 E CA 0.387 56.801 56.400 0.024 0.000 0.852 189 E CB -0.540 29.173 29.700 0.021 0.000 0.783 189 E HN 0.127 nan 8.360 nan 0.000 0.505 190 R N 1.311 121.835 120.500 0.039 0.000 4.138 190 R HA 0.030 4.369 4.340 -0.002 0.000 0.206 190 R C 0.857 177.185 176.300 0.048 0.000 1.667 190 R CA -0.071 56.060 56.100 0.051 0.000 1.481 190 R CB -0.088 30.259 30.300 0.077 0.000 1.388 190 R HN 0.143 nan 8.270 nan 0.000 0.776 191 V N -1.216 118.718 119.914 0.033 0.000 3.078 191 V HA -0.140 3.978 4.120 -0.002 0.000 0.265 191 V C 1.485 177.596 176.094 0.028 0.000 1.122 191 V CA 1.626 63.940 62.300 0.025 0.000 1.141 191 V CB -0.271 31.561 31.823 0.016 0.000 0.735 191 V HN 0.508 nan 8.190 nan 0.000 0.498 192 D N 2.009 122.432 120.400 0.037 0.000 2.348 192 D HA -0.138 4.501 4.640 -0.002 0.000 0.216 192 D C 1.951 178.283 176.300 0.053 0.000 0.970 192 D CA 1.483 55.505 54.000 0.038 0.000 0.889 192 D CB -0.181 40.641 40.800 0.037 0.000 0.912 192 D HN 0.631 nan 8.370 nan 0.000 0.524 193 V N 0.161 120.118 119.914 0.073 0.000 2.913 193 V HA -0.133 3.986 4.120 -0.002 0.000 0.260 193 V C 2.310 178.439 176.094 0.059 0.000 1.098 193 V CA 1.093 63.455 62.300 0.104 0.000 1.121 193 V CB -1.232 30.663 31.823 0.120 0.000 0.714 193 V HN 0.398 nan 8.190 nan 0.000 0.487 194 I N -2.528 118.058 120.570 0.028 0.000 3.883 194 I HA 0.351 4.520 4.170 -0.002 0.000 0.326 194 I C 0.050 176.169 176.117 0.004 0.000 1.283 194 I CA -0.344 60.959 61.300 0.004 0.000 1.161 194 I CB -0.342 37.647 38.000 -0.019 0.000 1.012 194 I HN 0.052 nan 8.210 nan 0.000 0.421 195 D N 3.079 123.489 120.400 0.017 0.000 2.423 195 D HA 0.089 4.727 4.640 -0.002 0.000 0.238 195 D C -0.177 176.135 176.300 0.020 0.000 1.142 195 D CA 0.346 54.355 54.000 0.015 0.000 0.884 195 D CB 0.685 41.496 40.800 0.019 0.000 1.199 195 D HN 0.173 nan 8.370 nan 0.000 0.438 196 D N 0.249 120.660 120.400 0.017 0.000 2.362 196 D HA 0.198 4.837 4.640 -0.002 0.000 0.242 196 D C -0.103 176.212 176.300 0.025 0.000 1.132 196 D CA 0.370 54.385 54.000 0.024 0.000 0.907 196 D CB 0.650 41.463 40.800 0.022 0.000 1.195 196 D HN 0.047 nan 8.370 nan 0.000 0.429 197 T N 0.759 115.331 114.554 0.030 0.000 2.812 197 T HA 0.563 4.911 4.350 -0.002 0.000 0.282 197 T C -0.105 174.611 174.700 0.026 0.000 0.990 197 T CA -0.687 61.428 62.100 0.026 0.000 0.960 197 T CB 1.447 70.332 68.868 0.028 0.000 0.948 197 T HN 0.402 nan 8.240 nan 0.000 0.438 198 A N 1.949 124.781 122.820 0.020 0.000 2.567 198 A HA 0.479 4.798 4.320 -0.002 0.000 0.240 198 A C 1.638 179.235 177.584 0.021 0.000 1.053 198 A CA 0.704 52.753 52.037 0.019 0.000 0.755 198 A CB -0.841 18.167 19.000 0.015 0.000 0.978 198 A HN 1.747 nan 8.150 nan 0.000 0.507 199 G N 1.012 109.826 108.800 0.022 0.000 2.212 199 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.266 199 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.266 199 G C 0.103 175.019 174.900 0.027 0.000 0.978 199 G CA 0.544 45.657 45.100 0.022 0.000 0.632 199 G HN 0.857 nan 8.290 nan 0.000 0.537 200 L N 0.321 121.565 121.223 0.034 0.000 2.309 200 L HA 0.500 4.839 4.340 -0.002 0.000 0.282 200 L C 0.247 177.155 176.870 0.064 0.000 1.036 200 L CA -0.732 54.136 54.840 0.046 0.000 0.806 200 L CB 1.567 43.655 42.059 0.048 0.000 1.220 200 L HN 0.005 nan 8.230 nan 0.000 0.429 201 K N 3.827 124.273 120.400 0.076 0.000 2.347 201 K HA 0.417 4.736 4.320 -0.002 0.000 0.262 201 K C -0.849 175.890 176.600 0.232 0.000 1.052 201 K CA -0.324 56.033 56.287 0.116 0.000 0.946 201 K CB 1.194 33.726 32.500 0.054 0.000 1.220 201 K HN 0.539 nan 8.250 nan 0.000 0.450 202 E N 1.227 121.573 120.200 0.243 0.000 2.299 202 E HA 0.472 4.820 4.350 -0.002 0.000 0.265 202 E C -1.341 175.295 176.600 0.060 0.000 0.911 202 E CA -1.098 55.425 56.400 0.206 0.000 0.789 202 E CB 2.891 32.652 29.700 0.103 0.000 1.246 202 E HN 0.097 nan 8.360 nan 0.000 0.427 203 V N 1.071 120.884 119.914 -0.169 0.000 2.735 203 V HA 0.538 4.656 4.120 -0.002 0.000 0.310 203 V C -1.316 174.692 176.094 -0.142 0.000 1.061 203 V CA -0.100 62.003 62.300 -0.328 0.000 0.913 203 V CB 2.172 33.504 31.823 -0.819 0.000 1.005 203 V HN 0.721 nan 8.190 nan 0.000 0.428 204 T N 7.702 122.204 114.554 -0.087 0.000 2.848 204 T HA 0.612 4.960 4.350 -0.002 0.000 0.285 204 T C -0.860 173.801 174.700 -0.065 0.000 0.995 204 T CA -0.315 61.743 62.100 -0.070 0.000 0.970 204 T CB 1.186 70.032 68.868 -0.036 0.000 0.976 204 T HN 0.551 nan 8.240 nan 0.000 0.441 205 L N 2.946 124.105 121.223 -0.108 0.000 2.341 205 L HA 0.825 5.164 4.340 -0.002 0.000 0.278 205 L C -0.772 176.048 176.870 -0.083 0.000 1.005 205 L CA -1.191 53.591 54.840 -0.096 0.000 0.818 205 L CB 1.846 43.685 42.059 -0.367 0.000 1.259 205 L HN 0.312 nan 8.230 nan 0.000 0.418 206 V N 1.538 121.499 119.914 0.079 0.000 2.588 206 V HA 0.678 4.797 4.120 -0.002 0.000 0.304 206 V C -0.152 176.066 176.094 0.206 0.000 1.042 206 V CA -0.308 62.031 62.300 0.065 0.000 0.877 206 V CB 2.043 33.889 31.823 0.037 0.000 0.996 206 V HN 0.885 nan 8.190 nan 0.000 0.425 207 T N 2.847 117.492 114.554 0.151 0.000 2.778 207 T HA 0.483 4.831 4.350 -0.002 0.000 0.293 207 T C -0.650 174.159 174.700 0.182 0.000 1.144 207 T CA -0.207 62.020 62.100 0.212 0.000 1.010 207 T CB 1.577 70.611 68.868 0.276 0.000 1.325 207 T HN 0.723 nan 8.240 nan 0.000 0.515 208 C N 1.674 121.125 119.300 0.251 0.000 2.443 208 C HA 0.483 4.942 4.460 -0.002 0.000 0.369 208 C C 2.458 177.626 174.990 0.296 0.000 1.241 208 C CA 0.088 59.242 59.018 0.227 0.000 2.413 208 C CB 0.853 28.725 27.740 0.219 0.000 2.451 208 C HN 1.064 nan 8.230 nan 0.000 0.595 209 T N -1.540 113.128 114.554 0.191 0.000 2.978 209 T HA 0.075 4.423 4.350 -0.002 0.000 0.262 209 T C 0.092 174.881 174.700 0.149 0.000 1.063 209 T CA 1.184 63.394 62.100 0.185 0.000 1.140 209 T CB -0.188 68.740 68.868 0.099 0.000 0.886 209 T HN 0.887 nan 8.240 nan 0.000 0.470 210 D N -0.695 119.748 120.400 0.073 0.000 2.759 210 D HA 0.292 4.930 4.640 -0.002 0.000 0.321 210 D C 0.401 176.487 176.300 -0.358 0.000 1.267 210 D CA -1.042 52.830 54.000 -0.213 0.000 0.933 210 D CB 0.457 41.114 40.800 -0.238 0.000 1.431 210 D HN -0.073 nan 8.370 nan 0.000 0.504 211 I N -0.240 119.844 120.570 -0.809 0.000 2.928 211 I HA 0.011 4.179 4.170 -0.002 0.000 0.266 211 I C 1.147 177.114 176.117 -0.249 0.000 1.234 211 I CA 1.218 62.170 61.300 -0.581 0.000 1.483 211 I CB -0.247 37.322 38.000 -0.718 0.000 1.097 211 I HN 0.375 nan 8.210 nan 0.000 0.455 212 E N 1.138 121.212 120.200 -0.211 0.000 2.478 212 E HA 0.367 4.716 4.350 -0.002 0.000 0.194 212 E C 1.094 177.653 176.600 -0.068 0.000 1.045 212 E CA 0.704 57.032 56.400 -0.120 0.000 0.868 212 E CB -0.081 29.555 29.700 -0.108 0.000 0.885 212 E HN 0.333 nan 8.360 nan 0.000 0.505 213 A N 0.223 123.013 122.820 -0.051 0.000 2.822 213 A HA -0.288 4.030 4.320 -0.002 0.000 0.287 213 A C 1.543 179.129 177.584 0.003 0.000 1.479 213 A CA 1.167 53.206 52.037 0.004 0.000 0.779 213 A CB -2.606 16.402 19.000 0.012 0.000 1.022 213 A HN 0.283 nan 8.150 nan 0.000 0.532 214 T N -0.599 113.948 114.554 -0.012 0.000 2.746 214 T HA 0.018 4.367 4.350 -0.002 0.000 0.267 214 T C 0.861 175.569 174.700 0.012 0.000 1.039 214 T CA 1.805 63.901 62.100 -0.007 0.000 1.142 214 T CB -0.030 68.827 68.868 -0.020 0.000 0.866 214 T HN 0.861 nan 8.240 nan 0.000 0.444 215 E N -0.543 119.672 120.200 0.026 0.000 2.446 215 E HA 0.546 4.894 4.350 -0.002 0.000 0.269 215 E C -0.953 175.676 176.600 0.048 0.000 0.977 215 E CA -1.041 55.381 56.400 0.035 0.000 0.854 215 E CB 1.509 31.231 29.700 0.037 0.000 1.545 215 E HN -0.129 nan 8.360 nan 0.000 0.448 216 R N 0.824 121.346 120.500 0.037 0.000 2.621 216 R HA 0.515 4.853 4.340 -0.002 0.000 0.292 216 R C -0.649 175.640 176.300 -0.019 0.000 0.969 216 R CA -0.664 55.452 56.100 0.027 0.000 0.887 216 R CB 1.202 31.508 30.300 0.010 0.000 1.180 216 R HN 0.497 nan 8.270 nan 0.000 0.450 217 I N 4.107 124.668 120.570 -0.015 0.000 2.371 217 I HA 0.220 4.389 4.170 -0.002 0.000 0.290 217 I C 0.175 176.174 176.117 -0.197 0.000 1.028 217 I CA -0.323 60.923 61.300 -0.089 0.000 1.345 217 I CB 0.719 38.699 38.000 -0.034 0.000 1.407 217 I HN 0.194 nan 8.210 nan 0.000 0.501 218 I N 7.580 127.903 120.570 -0.412 0.000 2.404 218 I HA 0.403 4.572 4.170 -0.002 0.000 0.293 218 I C -0.191 175.627 176.117 -0.498 0.000 0.992 218 I CA -0.766 60.196 61.300 -0.564 0.000 1.149 218 I CB 1.587 38.951 38.000 -1.061 0.000 1.315 218 I HN 0.123 nan 8.210 nan 0.000 0.446 219 V N 6.849 126.580 119.914 -0.305 0.000 2.443 219 V HA 0.420 4.539 4.120 -0.002 0.000 0.293 219 V C -0.031 175.988 176.094 -0.125 0.000 1.021 219 V CA -0.804 61.377 62.300 -0.197 0.000 0.848 219 V CB 2.075 33.766 31.823 -0.219 0.000 0.998 219 V HN 0.635 nan 8.190 nan 0.000 0.424 220 K N 2.854 123.237 120.400 -0.028 0.000 2.259 220 K HA 0.826 5.145 4.320 -0.002 0.000 0.252 220 K C 0.057 176.667 176.600 0.017 0.000 0.936 220 K CA -0.525 55.770 56.287 0.013 0.000 0.810 220 K CB 2.642 35.205 32.500 0.106 0.000 1.143 220 K HN 0.844 nan 8.250 nan 0.000 0.427 221 G N 0.959 109.765 108.800 0.010 0.000 2.733 221 G HA2 0.469 4.428 3.960 -0.002 0.000 0.288 221 G HA3 0.469 4.428 3.960 -0.002 0.000 0.288 221 G C -1.621 173.383 174.900 0.174 0.000 1.373 221 G CA -0.303 44.836 45.100 0.066 0.000 0.895 221 G HN 0.457 nan 8.290 nan 0.000 0.479 222 E N -0.495 119.838 120.200 0.222 0.000 2.293 222 E HA 0.546 4.894 4.350 -0.002 0.000 0.270 222 E C -1.048 175.624 176.600 0.121 0.000 0.879 222 E CA -0.751 55.776 56.400 0.212 0.000 0.756 222 E CB 1.964 31.720 29.700 0.094 0.000 1.208 222 E HN 0.407 nan 8.360 nan 0.000 0.428 223 L N 4.054 125.237 121.223 -0.067 0.000 2.453 223 L HA 0.242 4.581 4.340 -0.002 0.000 0.272 223 L C 0.909 177.652 176.870 -0.212 0.000 1.182 223 L CA 0.919 55.475 54.840 -0.475 0.000 0.858 223 L CB 0.563 42.314 42.059 -0.513 0.000 1.120 223 L HN 0.795 nan 8.230 nan 0.000 0.474 224 K N 2.000 122.276 120.400 -0.207 0.000 2.329 224 K HA 0.181 4.500 4.320 -0.002 0.000 0.198 224 K C 0.122 176.684 176.600 -0.064 0.000 1.085 224 K CA 0.524 56.756 56.287 -0.092 0.000 0.961 224 K CB 0.506 32.972 32.500 -0.056 0.000 0.971 224 K HN 0.699 nan 8.250 nan 0.000 0.502 225 T N -0.056 114.447 114.554 -0.085 0.000 2.733 225 T HA 0.164 4.513 4.350 -0.002 0.000 0.312 225 T C -2.414 172.220 174.700 -0.110 0.000 1.590 225 T CA -0.854 61.229 62.100 -0.027 0.000 1.005 225 T CB 1.499 70.419 68.868 0.087 0.000 1.528 225 T HN 0.385 nan 8.240 nan 0.000 0.496 226 E N 1.300 121.428 120.200 -0.119 0.000 2.390 226 E HA 0.681 5.030 4.350 -0.002 0.000 0.277 226 E C -1.843 174.607 176.600 -0.250 0.000 0.939 226 E CA -0.940 55.237 56.400 -0.371 0.000 0.769 226 E CB 2.104 31.624 29.700 -0.301 0.000 1.251 226 E HN 0.744 nan 8.360 nan 0.000 0.450 227 Y N -1.329 118.842 120.300 -0.214 0.000 2.656 227 Y HA 0.457 5.005 4.550 -0.002 0.000 0.334 227 Y C -1.056 174.747 175.900 -0.161 0.000 1.179 227 Y CA -1.504 56.507 58.100 -0.149 0.000 1.050 227 Y CB 0.605 39.003 38.460 -0.103 0.000 1.308 227 Y HN 0.243 nan 8.280 nan 0.000 0.456 228 D N 1.356 121.821 120.400 0.109 0.000 2.414 228 D HA 0.014 4.653 4.640 -0.002 0.000 0.242 228 D C 0.489 176.873 176.300 0.139 0.000 1.129 228 D CA 0.068 54.111 54.000 0.073 0.000 0.885 228 D CB 0.695 41.534 40.800 0.065 0.000 1.198 228 D HN 0.664 nan 8.370 nan 0.000 0.437 229 F N 2.012 121.943 119.950 -0.032 0.000 2.120 229 F HA -0.256 4.271 4.527 0.000 0.000 0.300 229 F C 1.794 177.596 175.800 0.004 0.000 1.095 229 F CA 1.686 59.666 58.000 -0.034 0.000 1.249 229 F CB 0.098 39.037 39.000 -0.102 0.000 0.995 229 F HN 0.330 nan 8.300 nan 0.000 0.480 230 D N -0.660 119.889 120.400 0.248 0.000 2.352 230 D HA -0.080 4.559 4.640 -0.002 0.000 0.232 230 D C 0.827 177.157 176.300 0.049 0.000 1.055 230 D CA 0.608 54.696 54.000 0.148 0.000 0.891 230 D CB -0.702 40.164 40.800 0.110 0.000 0.897 230 D HN 0.346 nan 8.370 nan 0.000 0.529 231 K N -0.332 120.083 120.400 0.024 0.000 2.536 231 K HA 0.401 4.720 4.320 -0.002 0.000 0.203 231 K C 0.095 176.602 176.600 -0.155 0.000 1.063 231 K CA -0.374 55.890 56.287 -0.038 0.000 1.063 231 K CB 1.528 34.022 32.500 -0.011 0.000 0.843 231 K HN 0.107 nan 8.250 nan 0.000 0.521 232 A N 2.565 125.289 122.820 -0.159 0.000 2.351 232 A HA 0.373 4.692 4.320 -0.002 0.000 0.257 232 A C -2.341 175.047 177.584 -0.327 0.000 1.087 232 A CA -1.081 50.758 52.037 -0.330 0.000 0.798 232 A CB -0.212 18.692 19.000 -0.160 0.000 1.033 232 A HN -0.049 nan 8.150 nan 0.000 0.488 233 P HA 0.184 nan 4.420 nan 0.000 0.266 233 P C 0.826 178.029 177.300 -0.162 0.000 1.195 233 P CA 0.628 63.584 63.100 -0.240 0.000 0.768 233 P CB 0.668 32.236 31.700 -0.219 0.000 0.838 234 A N 3.527 126.279 122.820 -0.114 0.000 1.917 234 A HA -0.250 4.068 4.320 -0.002 0.000 0.219 234 A C 1.675 179.214 177.584 -0.074 0.000 1.182 234 A CA 2.255 54.245 52.037 -0.078 0.000 0.633 234 A CB -1.224 17.743 19.000 -0.055 0.000 0.819 234 A HN 0.674 nan 8.150 nan 0.000 0.448 235 D N -0.500 119.850 120.400 -0.082 0.000 2.269 235 D HA -0.046 4.593 4.640 -0.002 0.000 0.208 235 D C 1.579 177.804 176.300 -0.126 0.000 0.963 235 D CA 1.222 55.176 54.000 -0.077 0.000 0.864 235 D CB -0.763 40.003 40.800 -0.057 0.000 0.936 235 D HN 0.262 nan 8.370 nan 0.000 0.505 236 V N 0.712 120.517 119.914 -0.181 0.000 2.407 236 V HA -0.103 4.015 4.120 -0.002 0.000 0.245 236 V C 2.714 178.732 176.094 -0.126 0.000 1.041 236 V CA 0.809 62.925 62.300 -0.306 0.000 1.040 236 V CB -0.488 31.109 31.823 -0.377 0.000 0.671 236 V HN 0.174 nan 8.190 nan 0.000 0.455 237 L N 0.437 121.605 121.223 -0.093 0.000 2.042 237 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 237 L C 2.819 179.723 176.870 0.057 0.000 1.076 237 L CA 2.053 56.878 54.840 -0.024 0.000 0.749 237 L CB -0.773 41.253 42.059 -0.056 0.000 0.893 237 L HN 0.331 nan 8.230 nan 0.000 0.432 238 K N 0.314 120.718 120.400 0.007 0.000 2.063 238 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 238 K C 2.118 178.745 176.600 0.045 0.000 1.048 238 K CA 1.181 57.487 56.287 0.032 0.000 0.928 238 K CB -0.556 31.949 32.500 0.010 0.000 0.713 238 K HN 0.462 nan 8.250 nan 0.000 0.442 239 A N -0.607 122.188 122.820 -0.041 0.000 1.902 239 A HA 0.022 4.340 4.320 -0.002 0.000 0.217 239 A C 2.163 179.697 177.584 -0.083 0.000 1.181 239 A CA 1.825 53.788 52.037 -0.124 0.000 0.623 239 A CB -0.732 18.088 19.000 -0.300 0.000 0.818 239 A HN 0.588 nan 8.150 nan 0.000 0.443 240 F N 0.073 120.047 119.950 0.041 0.000 2.367 240 F HA -0.062 4.463 4.527 -0.004 0.000 0.298 240 F C 2.021 177.895 175.800 0.123 0.000 1.094 240 F CA 0.889 58.962 58.000 0.122 0.000 1.409 240 F CB 0.032 39.123 39.000 0.152 0.000 1.064 240 F HN 0.201 nan 8.300 nan 0.000 0.528 241 N N -1.309 117.545 118.700 0.256 0.000 2.463 241 N HA -0.108 4.631 4.740 -0.002 0.000 0.181 241 N C 0.591 176.141 175.510 0.067 0.000 1.078 241 N CA 0.341 53.474 53.050 0.140 0.000 0.902 241 N CB -0.445 38.110 38.487 0.112 0.000 0.970 241 N HN 0.246 nan 8.380 nan 0.000 0.451 242 H N 1.533 120.611 119.070 0.015 0.000 2.852 242 H HA 0.018 4.573 4.556 -0.002 0.000 0.362 242 H C 0.329 175.624 175.328 -0.055 0.000 1.122 242 H CA 0.168 56.209 56.048 -0.011 0.000 1.419 242 H CB 0.820 30.584 29.762 0.004 0.000 1.401 242 H HN 0.107 nan 8.280 nan 0.000 0.609 243 S N 3.544 119.077 115.700 -0.277 0.000 2.566 243 S HA 0.002 4.470 4.470 -0.002 0.000 0.280 243 S C -0.095 174.614 174.600 0.181 0.000 1.343 243 S CA -0.419 57.713 58.200 -0.113 0.000 1.036 243 S CB 0.096 63.222 63.200 -0.124 0.000 0.866 243 S HN 0.499 nan 8.310 nan 0.000 0.526 244 Y N 1.538 121.927 120.300 0.148 0.000 2.457 244 Y HA 0.104 4.653 4.550 -0.003 0.000 0.341 244 Y C 1.555 177.540 175.900 0.142 0.000 1.240 244 Y CA -0.610 57.578 58.100 0.146 0.000 1.437 244 Y CB 0.528 39.061 38.460 0.123 0.000 1.328 244 Y HN 0.771 nan 8.280 nan 0.000 0.588 245 N N 2.948 121.821 118.700 0.290 0.000 3.331 245 N HA 0.043 4.781 4.740 -0.002 0.000 0.303 245 N C -0.840 174.755 175.510 0.141 0.000 1.326 245 N CA -0.158 52.999 53.050 0.177 0.000 1.207 245 N CB 0.075 38.631 38.487 0.114 0.000 1.477 245 N HN 0.726 nan 8.380 nan 0.000 0.541 246 Q N -0.138 119.767 119.800 0.175 0.000 2.256 246 Q HA 0.312 4.651 4.340 -0.002 0.000 0.232 246 Q C -0.025 176.035 176.000 0.100 0.000 0.965 246 Q CA -0.855 55.036 55.803 0.147 0.000 0.908 246 Q CB 1.761 30.636 28.738 0.228 0.000 1.209 246 Q HN 0.177 nan 8.270 nan 0.000 0.489 247 V N 1.631 121.582 119.914 0.062 0.000 2.617 247 V HA 0.037 4.155 4.120 -0.002 0.000 0.304 247 V C 0.119 176.251 176.094 0.062 0.000 1.040 247 V CA 0.586 62.906 62.300 0.034 0.000 1.149 247 V CB 0.779 32.590 31.823 -0.020 0.000 0.914 247 V HN 0.628 nan 8.190 nan 0.000 0.487 248 S N 3.156 118.889 115.700 0.055 0.000 2.547 248 S HA 0.693 5.161 4.470 -0.002 0.000 0.281 248 S C -0.505 174.122 174.600 0.045 0.000 1.118 248 S CA -0.323 57.913 58.200 0.060 0.000 0.947 248 S CB 2.054 65.293 63.200 0.065 0.000 1.053 248 S HN 0.938 nan 8.310 nan 0.000 0.482 249 T N 0.000 114.580 114.554 0.044 0.000 3.816 249 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 249 T CA 0.000 62.121 62.100 0.035 0.000 1.349 249 T CB 0.000 68.888 68.868 0.033 0.000 0.612 249 T HN 0.000 nan 8.240 nan 0.000 0.658