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 2aco_1_A DATA FIRST_RESID 10 DATA SEQUENCE HLESTSLYKK AGSTPPRGVT VVNNFDAKRY LGTWYEIARF DHRFERGLEK DATA SEQUENCE VTATYSLRDD GGLNVINKGY NPDRGMWQQS EGKAYFTGAP TRAALKVSFF DATA SEQUENCE GPFYGGYNVI ALDREYRHAL VCGPDRDYLW ILSRTPTISD EVKQEMLAVA DATA SEQUENCE TREGFDVSKF IWVQQPGS 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.341 175.328 0.021 0.000 0.993 10 H CA 0.000 56.061 56.048 0.022 0.000 1.023 10 H CB 0.000 29.774 29.762 0.020 0.000 1.292 11 L N 2.928 124.191 121.223 0.066 0.000 2.334 11 L HA 0.285 4.621 4.340 -0.006 0.000 0.275 11 L C 0.217 177.099 176.870 0.020 0.000 1.036 11 L CA -0.707 54.133 54.840 -0.001 0.000 0.807 11 L CB 1.771 43.846 42.059 0.026 0.000 1.231 11 L HN 0.149 nan 8.230 nan 0.000 0.438 12 E N 1.296 121.495 120.200 -0.001 0.000 2.437 12 E HA 0.024 4.370 4.350 -0.006 0.000 0.263 12 E C -0.117 176.502 176.600 0.032 0.000 1.030 12 E CA -0.030 56.383 56.400 0.022 0.000 0.934 12 E CB 0.878 30.582 29.700 0.007 0.000 0.943 12 E HN 0.606 nan 8.360 nan 0.000 0.444 13 S N 1.346 117.073 115.700 0.044 0.000 2.562 13 S HA 0.265 4.731 4.470 -0.006 0.000 0.281 13 S C 0.331 174.951 174.600 0.033 0.000 1.333 13 S CA -0.540 57.685 58.200 0.042 0.000 1.052 13 S CB 0.643 63.870 63.200 0.046 0.000 0.884 13 S HN 0.531 nan 8.310 nan 0.000 0.506 14 T N -1.243 113.330 114.554 0.031 0.000 2.901 14 T HA 0.829 5.176 4.350 -0.006 0.000 0.293 14 T C -0.518 174.206 174.700 0.040 0.000 1.084 14 T CA -0.559 61.556 62.100 0.024 0.000 1.008 14 T CB 1.511 70.391 68.868 0.020 0.000 1.170 14 T HN 1.320 nan 8.240 nan 0.000 0.509 15 S N 0.720 116.449 115.700 0.049 0.000 2.579 15 S HA 0.607 5.073 4.470 -0.006 0.000 0.272 15 S C -0.974 173.688 174.600 0.103 0.000 1.141 15 S CA -1.094 57.147 58.200 0.069 0.000 0.843 15 S CB 1.213 64.454 63.200 0.069 0.000 1.122 15 S HN 0.991 nan 8.310 nan 0.000 0.468 16 L N 2.663 123.946 121.223 0.099 0.000 2.559 16 L HA 0.391 4.727 4.340 -0.006 0.000 0.274 16 L C -0.877 176.097 176.870 0.172 0.000 1.205 16 L CA 0.768 55.678 54.840 0.116 0.000 0.907 16 L CB -0.689 41.414 42.059 0.074 0.000 1.153 16 L HN 0.791 nan 8.230 nan 0.000 0.490 17 Y N 5.040 125.357 120.300 0.029 0.000 2.457 17 Y HA 0.599 5.145 4.550 -0.007 0.000 0.343 17 Y C -1.080 174.840 175.900 0.032 0.000 0.994 17 Y CA -0.951 57.166 58.100 0.028 0.000 1.031 17 Y CB 1.363 39.838 38.460 0.025 0.000 1.246 17 Y HN 0.666 nan 8.280 nan 0.000 0.449 18 K N 5.313 125.367 120.400 -0.575 0.000 2.482 18 K HA 0.475 4.791 4.320 -0.006 0.000 0.251 18 K C -1.747 174.501 176.600 -0.588 0.000 0.936 18 K CA -1.113 54.935 56.287 -0.397 0.000 0.791 18 K CB 2.573 34.962 32.500 -0.186 0.000 1.213 18 K HN 0.521 nan 8.250 nan 0.000 0.428 19 K N 1.731 121.936 120.400 -0.325 0.000 2.601 19 K HA 0.453 4.769 4.320 -0.006 0.000 0.249 19 K C -1.057 175.517 176.600 -0.044 0.000 0.966 19 K CA -0.588 55.596 56.287 -0.171 0.000 0.827 19 K CB 1.707 34.155 32.500 -0.086 0.000 1.178 19 K HN 0.782 nan 8.250 nan 0.000 0.437 20 A N 2.683 125.481 122.820 -0.037 0.000 2.573 20 A HA 0.331 4.647 4.320 -0.006 0.000 0.250 20 A C 1.290 178.888 177.584 0.024 0.000 1.049 20 A CA 1.478 53.512 52.037 -0.005 0.000 0.767 20 A CB -0.902 18.093 19.000 -0.007 0.000 0.965 20 A HN 1.319 nan 8.150 nan 0.000 0.514 21 G N 1.580 110.404 108.800 0.040 0.000 2.225 21 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.254 21 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.254 21 G C 1.030 175.983 174.900 0.088 0.000 0.988 21 G CA 0.874 46.010 45.100 0.060 0.000 0.625 21 G HN 1.297 nan 8.290 nan 0.000 0.527 22 S N -0.434 115.324 115.700 0.098 0.000 2.524 22 S HA 0.340 4.806 4.470 -0.006 0.000 0.222 22 S C 0.823 175.525 174.600 0.169 0.000 1.040 22 S CA 1.125 59.410 58.200 0.142 0.000 0.915 22 S CB 0.870 64.162 63.200 0.154 0.000 0.831 22 S HN 1.364 nan 8.310 nan 0.000 0.492 23 T N 0.951 115.589 114.554 0.139 0.000 2.908 23 T HA 0.638 4.984 4.350 -0.006 0.000 0.290 23 T C -3.342 171.424 174.700 0.110 0.000 1.034 23 T CA -2.546 59.645 62.100 0.153 0.000 1.010 23 T CB 1.610 70.573 68.868 0.158 0.000 1.068 23 T HN -0.239 nan 8.240 nan 0.000 0.481 24 P HA 0.275 nan 4.420 nan 0.000 0.270 24 P C -2.529 174.778 177.300 0.013 0.000 1.223 24 P CA -1.044 62.086 63.100 0.049 0.000 0.785 24 P CB -0.782 30.918 31.700 -0.001 0.000 0.923 25 P HA -0.034 nan 4.420 nan 0.000 0.263 25 P C 0.214 177.499 177.300 -0.026 0.000 1.175 25 P CA 0.706 63.793 63.100 -0.022 0.000 0.761 25 P CB 0.057 31.736 31.700 -0.035 0.000 0.794 26 R N 0.479 120.970 120.500 -0.016 0.000 3.840 26 R HA -0.159 4.177 4.340 -0.006 0.000 0.464 26 R C 0.942 177.245 176.300 0.005 0.000 0.986 26 R CA 0.770 56.864 56.100 -0.010 0.000 1.305 26 R CB -2.493 27.797 30.300 -0.016 0.000 1.950 26 R HN 0.951 nan 8.270 nan 0.000 0.526 27 G N -0.633 108.176 108.800 0.015 0.000 2.781 27 G HA2 0.017 3.973 3.960 -0.006 0.000 0.683 27 G HA3 0.017 3.973 3.960 -0.006 0.000 0.683 27 G C -0.306 174.644 174.900 0.083 0.000 1.390 27 G CA -0.394 44.735 45.100 0.048 0.000 0.850 27 G HN 0.993 nan 8.290 nan 0.000 0.557 28 V N -3.315 116.683 119.914 0.139 0.000 3.078 28 V HA 0.931 5.048 4.120 -0.006 0.000 0.311 28 V C 0.584 176.770 176.094 0.153 0.000 1.138 28 V CA -0.073 62.322 62.300 0.158 0.000 1.007 28 V CB 1.762 33.712 31.823 0.212 0.000 1.045 28 V HN 2.182 nan 8.190 nan 0.000 0.432 29 T N 0.283 114.910 114.554 0.121 0.000 2.743 29 T HA 0.592 4.938 4.350 -0.006 0.000 0.290 29 T C -0.165 174.566 174.700 0.052 0.000 0.908 29 T CA -0.317 61.837 62.100 0.090 0.000 1.092 29 T CB 0.075 68.987 68.868 0.074 0.000 0.882 29 T HN 0.851 nan 8.240 nan 0.000 0.531 30 V N 4.546 124.477 119.914 0.029 0.000 2.483 30 V HA 0.282 4.398 4.120 -0.006 0.000 0.295 30 V C 0.673 176.705 176.094 -0.104 0.000 1.035 30 V CA -1.131 61.118 62.300 -0.086 0.000 0.896 30 V CB 1.861 33.541 31.823 -0.237 0.000 0.986 30 V HN 0.822 nan 8.190 nan 0.000 0.447 31 V N 5.073 124.906 119.914 -0.135 0.000 2.584 31 V HA -0.060 4.056 4.120 -0.006 0.000 0.303 31 V C 1.328 177.376 176.094 -0.076 0.000 1.035 31 V CA 1.126 63.373 62.300 -0.089 0.000 1.172 31 V CB 0.037 31.794 31.823 -0.110 0.000 0.896 31 V HN 1.122 nan 8.190 nan 0.000 0.486 32 N N 3.424 122.122 118.700 -0.003 0.000 2.171 32 N HA 0.083 4.819 4.740 -0.006 0.000 0.212 32 N C 0.557 176.097 175.510 0.050 0.000 1.184 32 N CA -0.177 52.878 53.050 0.008 0.000 0.888 32 N CB 0.380 38.877 38.487 0.017 0.000 1.038 32 N HN 0.697 nan 8.380 nan 0.000 0.517 33 N N 0.440 119.196 118.700 0.095 0.000 2.610 33 N HA 0.089 4.825 4.740 -0.006 0.000 0.307 33 N C -1.180 174.453 175.510 0.206 0.000 1.813 33 N CA -0.464 52.655 53.050 0.115 0.000 0.901 33 N CB 0.320 38.860 38.487 0.089 0.000 1.354 33 N HN -0.018 nan 8.380 nan 0.000 0.491 34 F N 1.667 121.641 119.950 0.041 0.000 2.553 34 F HA 0.111 4.635 4.527 -0.006 0.000 0.356 34 F C 0.371 176.235 175.800 0.106 0.000 1.142 34 F CA 0.194 58.258 58.000 0.107 0.000 1.322 34 F CB 0.733 39.763 39.000 0.051 0.000 1.126 34 F HN 0.128 nan 8.300 nan 0.000 0.599 35 D N 4.234 124.482 120.400 -0.252 0.000 2.408 35 D HA 0.385 5.021 4.640 -0.006 0.000 0.261 35 D C 0.518 176.440 176.300 -0.629 0.000 1.190 35 D CA -0.047 53.755 54.000 -0.329 0.000 0.910 35 D CB 1.196 41.866 40.800 -0.216 0.000 1.097 35 D HN 0.609 nan 8.370 nan 0.000 0.522 36 A N 4.326 126.821 122.820 -0.543 0.000 1.978 36 A HA -0.218 4.099 4.320 -0.006 0.000 0.220 36 A C 1.967 179.442 177.584 -0.181 0.000 1.170 36 A CA 1.790 53.588 52.037 -0.399 0.000 0.636 36 A CB -0.430 18.634 19.000 0.107 0.000 0.810 36 A HN 0.650 nan 8.150 nan 0.000 0.448 37 K N -0.309 119.986 120.400 -0.175 0.000 2.152 37 K HA -0.148 4.168 4.320 -0.006 0.000 0.206 37 K C 1.749 178.258 176.600 -0.152 0.000 1.048 37 K CA 1.565 57.782 56.287 -0.117 0.000 0.933 37 K CB -0.284 32.149 32.500 -0.112 0.000 0.721 37 K HN 0.413 nan 8.250 nan 0.000 0.447 38 R N -0.875 119.420 120.500 -0.343 0.000 2.276 38 R HA -0.035 4.301 4.340 -0.006 0.000 0.203 38 R C 1.281 177.514 176.300 -0.112 0.000 1.017 38 R CA 0.640 56.459 56.100 -0.467 0.000 1.010 38 R CB -0.154 29.452 30.300 -1.157 0.000 0.900 38 R HN 0.262 nan 8.270 nan 0.000 0.469 39 Y N 0.996 121.291 120.300 -0.009 0.000 2.511 39 Y HA 0.153 4.699 4.550 -0.007 0.000 0.279 39 Y C 0.493 176.677 175.900 0.473 0.000 1.157 39 Y CA -0.039 58.337 58.100 0.460 0.000 1.300 39 Y CB 0.308 38.994 38.460 0.378 0.000 1.052 39 Y HN -0.109 nan 8.280 nan 0.000 0.529 40 L N -0.253 121.147 121.223 0.295 0.000 2.473 40 L HA 0.329 4.665 4.340 -0.006 0.000 0.268 40 L C 1.116 178.070 176.870 0.140 0.000 1.215 40 L CA 0.640 55.621 54.840 0.236 0.000 0.823 40 L CB -0.213 41.910 42.059 0.107 0.000 1.099 40 L HN 0.417 nan 8.230 nan 0.000 0.483 41 G N 1.278 110.147 108.800 0.114 0.000 2.482 41 G HA2 -0.181 3.776 3.960 -0.006 0.000 0.214 41 G HA3 -0.181 3.776 3.960 -0.006 0.000 0.214 41 G C -0.490 174.368 174.900 -0.069 0.000 1.271 41 G CA -0.484 44.599 45.100 -0.029 0.000 0.944 41 G HN 0.581 nan 8.290 nan 0.000 0.568 42 T N 0.722 115.146 114.554 -0.217 0.000 2.795 42 T HA 0.585 4.931 4.350 -0.006 0.000 0.282 42 T C -0.894 173.585 174.700 -0.367 0.000 0.980 42 T CA 0.303 62.255 62.100 -0.248 0.000 1.012 42 T CB 0.960 69.669 68.868 -0.264 0.000 0.936 42 T HN 0.513 nan 8.240 nan 0.000 0.457 43 W N 1.785 122.955 121.300 -0.217 0.000 2.819 43 W HA 0.546 5.202 4.660 -0.006 0.000 0.337 43 W C -0.991 175.425 176.519 -0.173 0.000 1.077 43 W CA -1.012 56.271 57.345 -0.102 0.000 1.226 43 W CB 0.989 30.432 29.460 -0.029 0.000 1.419 43 W HN 0.585 nan 8.180 nan 0.000 0.502 44 Y N 1.117 121.567 120.300 0.252 0.000 2.308 44 Y HA 0.167 4.713 4.550 -0.007 0.000 0.329 44 Y C 0.685 176.709 175.900 0.206 0.000 1.111 44 Y CA -0.756 57.456 58.100 0.186 0.000 1.179 44 Y CB 1.023 39.559 38.460 0.126 0.000 1.201 44 Y HN 0.337 nan 8.280 nan 0.000 0.483 45 E N 4.154 124.549 120.200 0.325 0.000 2.003 45 E HA 0.081 4.428 4.350 -0.006 0.000 0.279 45 E C 0.335 177.068 176.600 0.221 0.000 1.132 45 E CA -0.162 56.404 56.400 0.277 0.000 0.888 45 E CB 0.220 30.098 29.700 0.296 0.000 1.056 45 E HN 0.649 nan 8.360 nan 0.000 0.399 46 I N 2.727 123.393 120.570 0.159 0.000 2.286 46 I HA -0.017 4.149 4.170 -0.006 0.000 0.245 46 I C 0.999 177.090 176.117 -0.043 0.000 1.104 46 I CA 0.924 62.282 61.300 0.096 0.000 1.397 46 I CB -0.978 37.069 38.000 0.080 0.000 1.072 46 I HN 0.409 nan 8.210 nan 0.000 0.417 47 A N 1.036 123.717 122.820 -0.231 0.000 2.574 47 A HA 0.753 5.069 4.320 -0.006 0.000 0.297 47 A C -0.370 177.097 177.584 -0.194 0.000 1.062 47 A CA -0.674 51.021 52.037 -0.570 0.000 0.686 47 A CB 1.790 19.735 19.000 -1.759 0.000 1.285 47 A HN 0.316 nan 8.150 nan 0.000 0.403 48 R N 0.423 120.903 120.500 -0.034 0.000 2.707 48 R HA 0.791 5.127 4.340 -0.006 0.000 0.272 48 R C -1.408 174.861 176.300 -0.052 0.000 1.011 48 R CA -0.750 55.339 56.100 -0.019 0.000 0.893 48 R CB 0.687 30.991 30.300 0.006 0.000 1.233 48 R HN 0.338 nan 8.270 nan 0.000 0.464 49 F N 0.572 120.062 119.950 -0.766 0.000 2.426 49 F HA 0.121 4.645 4.527 -0.005 0.000 0.309 49 F C 1.195 176.323 175.800 -1.119 0.000 1.246 49 F CA -0.716 56.737 58.000 -0.911 0.000 1.229 49 F CB 0.380 38.838 39.000 -0.904 0.000 1.255 49 F HN 0.694 nan 8.300 nan 0.000 0.558 50 D N 0.487 120.540 120.400 -0.579 0.000 2.801 50 D HA -0.010 4.626 4.640 -0.006 0.000 0.232 50 D C -0.163 175.866 176.300 -0.452 0.000 1.128 50 D CA -0.058 53.676 54.000 -0.444 0.000 1.003 50 D CB -0.949 39.666 40.800 -0.308 0.000 1.110 50 D HN 0.197 nan 8.370 nan 0.000 0.477 51 H N 1.131 119.977 119.070 -0.375 0.000 2.929 51 H HA 0.027 4.579 4.556 -0.006 0.000 0.317 51 H C 1.479 176.506 175.328 -0.500 0.000 1.031 51 H CA 0.065 55.793 56.048 -0.534 0.000 1.466 51 H CB 0.894 30.153 29.762 -0.838 0.000 1.482 51 H HN 0.338 nan 8.280 nan 0.000 0.561 52 R N 3.044 123.396 120.500 -0.247 0.000 2.105 52 R HA -0.166 4.170 4.340 -0.006 0.000 0.239 52 R C 1.317 177.553 176.300 -0.107 0.000 1.135 52 R CA 1.674 57.685 56.100 -0.148 0.000 0.967 52 R CB -0.136 30.114 30.300 -0.082 0.000 0.861 52 R HN 0.565 nan 8.270 nan 0.000 0.442 53 F N -0.859 119.123 119.950 0.053 0.000 2.802 53 F HA 0.228 4.752 4.527 -0.006 0.000 0.300 53 F C 0.577 176.477 175.800 0.167 0.000 1.168 53 F CA 0.115 58.157 58.000 0.070 0.000 1.433 53 F CB 0.047 39.122 39.000 0.125 0.000 1.115 53 F HN -0.025 nan 8.300 nan 0.000 0.582 54 E N 0.263 120.496 120.200 0.055 0.000 2.630 54 E HA 0.135 4.481 4.350 -0.006 0.000 0.218 54 E C 0.220 176.852 176.600 0.054 0.000 0.977 54 E CA -0.429 56.057 56.400 0.143 0.000 1.038 54 E CB 0.422 30.247 29.700 0.208 0.000 1.051 54 E HN 0.248 nan 8.360 nan 0.000 0.487 55 R N 0.288 120.786 120.500 -0.003 0.000 2.570 55 R HA 0.124 4.460 4.340 -0.006 0.000 0.277 55 R C 1.016 177.307 176.300 -0.014 0.000 1.039 55 R CA 1.497 57.578 56.100 -0.032 0.000 1.065 55 R CB 0.220 30.488 30.300 -0.053 0.000 0.964 55 R HN 0.291 nan 8.270 nan 0.000 0.428 56 G N 3.112 111.898 108.800 -0.023 0.000 2.268 56 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.240 56 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.240 56 G C 0.060 174.945 174.900 -0.025 0.000 1.010 56 G CA -0.046 45.036 45.100 -0.030 0.000 0.618 56 G HN 0.480 nan 8.290 nan 0.000 0.516 57 L N 1.415 122.641 121.223 0.005 0.000 2.380 57 L HA 0.552 4.888 4.340 -0.006 0.000 0.273 57 L C 0.667 177.565 176.870 0.047 0.000 1.138 57 L CA -0.220 54.631 54.840 0.018 0.000 0.832 57 L CB 0.802 42.904 42.059 0.072 0.000 1.124 57 L HN 0.315 nan 8.230 nan 0.000 0.454 58 E N 2.330 122.556 120.200 0.042 0.000 2.264 58 E HA 0.338 4.684 4.350 -0.006 0.000 0.260 58 E C -0.570 176.092 176.600 0.103 0.000 0.961 58 E CA -1.007 55.441 56.400 0.080 0.000 0.834 58 E CB 1.206 30.958 29.700 0.087 0.000 1.230 58 E HN 0.325 nan 8.360 nan 0.000 0.412 59 K N -0.421 120.068 120.400 0.148 0.000 3.035 59 K HA -0.166 4.151 4.320 -0.006 0.000 0.262 59 K C -0.606 176.181 176.600 0.313 0.000 1.024 59 K CA 0.080 56.513 56.287 0.244 0.000 0.748 59 K CB -1.846 30.796 32.500 0.237 0.000 1.247 59 K HN 0.225 nan 8.250 nan 0.000 0.482 60 V N 1.487 121.554 119.914 0.256 0.000 2.614 60 V HA 0.139 4.255 4.120 -0.006 0.000 0.291 60 V C 1.057 177.276 176.094 0.208 0.000 1.049 60 V CA 0.390 62.834 62.300 0.240 0.000 1.038 60 V CB 1.371 33.332 31.823 0.231 0.000 0.980 60 V HN 0.459 nan 8.190 nan 0.000 0.481 61 T N 1.890 116.517 114.554 0.122 0.000 2.916 61 T HA 0.865 5.211 4.350 -0.006 0.000 0.292 61 T C -0.584 174.096 174.700 -0.034 0.000 1.055 61 T CA -0.611 61.476 62.100 -0.022 0.000 1.009 61 T CB 2.136 70.877 68.868 -0.212 0.000 1.118 61 T HN 1.003 nan 8.240 nan 0.000 0.497 62 A N 1.258 124.016 122.820 -0.104 0.000 2.356 62 A HA 0.747 5.063 4.320 -0.006 0.000 0.310 62 A C -0.218 177.114 177.584 -0.419 0.000 1.075 62 A CA -0.809 51.061 52.037 -0.278 0.000 0.746 62 A CB 1.353 20.156 19.000 -0.329 0.000 1.221 62 A HN 0.851 nan 8.150 nan 0.000 0.443 63 T N 2.616 116.884 114.554 -0.477 0.000 2.809 63 T HA 0.558 4.904 4.350 -0.006 0.000 0.284 63 T C -1.332 173.123 174.700 -0.409 0.000 0.992 63 T CA 0.094 61.973 62.100 -0.369 0.000 0.957 63 T CB 0.228 68.974 68.868 -0.203 0.000 0.942 63 T HN 0.402 nan 8.240 nan 0.000 0.439 64 Y N 1.760 122.085 120.300 0.042 0.000 2.360 64 Y HA 0.623 5.169 4.550 -0.007 0.000 0.337 64 Y C 0.817 176.721 175.900 0.006 0.000 1.039 64 Y CA -0.951 57.161 58.100 0.020 0.000 1.109 64 Y CB 1.610 40.130 38.460 0.101 0.000 1.201 64 Y HN 0.673 nan 8.280 nan 0.000 0.458 65 S N 2.784 118.559 115.700 0.125 0.000 2.569 65 S HA 0.580 5.046 4.470 -0.006 0.000 0.280 65 S C -1.435 173.184 174.600 0.031 0.000 1.111 65 S CA -1.045 57.190 58.200 0.059 0.000 0.887 65 S CB 1.593 64.801 63.200 0.012 0.000 1.095 65 S HN 0.681 nan 8.310 nan 0.000 0.476 66 L N 1.928 123.165 121.223 0.023 0.000 2.380 66 L HA 0.458 4.795 4.340 -0.006 0.000 0.273 66 L C 0.022 176.890 176.870 -0.003 0.000 1.138 66 L CA -0.264 54.583 54.840 0.011 0.000 0.832 66 L CB 0.810 42.880 42.059 0.018 0.000 1.124 66 L HN 0.826 nan 8.230 nan 0.000 0.454 67 R N 2.622 123.115 120.500 -0.012 0.000 2.598 67 R HA 0.174 4.510 4.340 -0.006 0.000 0.279 67 R C 0.317 176.629 176.300 0.020 0.000 0.984 67 R CA -0.916 55.181 56.100 -0.005 0.000 0.999 67 R CB 1.110 31.396 30.300 -0.023 0.000 1.114 67 R HN 0.562 nan 8.270 nan 0.000 0.493 68 D N 1.188 121.602 120.400 0.023 0.000 2.182 68 D HA -0.168 4.468 4.640 -0.006 0.000 0.201 68 D C 1.026 177.354 176.300 0.046 0.000 0.986 68 D CA 1.501 55.518 54.000 0.028 0.000 0.847 68 D CB -0.043 40.770 40.800 0.022 0.000 0.942 68 D HN 0.589 nan 8.370 nan 0.000 0.467 69 D N -1.216 119.227 120.400 0.071 0.000 2.349 69 D HA 0.096 4.732 4.640 -0.006 0.000 0.224 69 D C 1.495 177.883 176.300 0.147 0.000 1.029 69 D CA 0.813 54.877 54.000 0.107 0.000 0.879 69 D CB -0.086 40.800 40.800 0.143 0.000 0.906 69 D HN 0.222 nan 8.370 nan 0.000 0.528 70 G N -1.082 107.788 108.800 0.116 0.000 2.175 70 G HA2 -0.164 3.792 3.960 -0.006 0.000 0.244 70 G HA3 -0.164 3.792 3.960 -0.006 0.000 0.244 70 G C 0.656 175.644 174.900 0.145 0.000 0.982 70 G CA 0.089 45.271 45.100 0.136 0.000 0.641 70 G HN 0.806 nan 8.290 nan 0.000 0.527 71 G N -0.742 108.088 108.800 0.050 0.000 2.525 71 G HA2 0.706 4.662 3.960 -0.006 0.000 0.287 71 G HA3 0.706 4.662 3.960 -0.006 0.000 0.287 71 G C -0.116 174.623 174.900 -0.269 0.000 1.350 71 G CA -0.753 44.155 45.100 -0.320 0.000 1.039 71 G HN 0.769 nan 8.290 nan 0.000 0.513 72 L N -0.390 120.597 121.223 -0.394 0.000 2.362 72 L HA 0.340 4.676 4.340 -0.006 0.000 0.271 72 L C -0.267 176.472 176.870 -0.218 0.000 1.002 72 L CA -0.786 53.923 54.840 -0.218 0.000 0.818 72 L CB 2.094 44.050 42.059 -0.171 0.000 1.298 72 L HN 0.471 nan 8.230 nan 0.000 0.420 73 N N 0.558 119.192 118.700 -0.110 0.000 2.530 73 N HA 0.386 5.122 4.740 -0.006 0.000 0.273 73 N C -1.092 174.387 175.510 -0.052 0.000 1.173 73 N CA -0.367 52.626 53.050 -0.094 0.000 0.967 73 N CB 1.512 39.961 38.487 -0.064 0.000 1.109 73 N HN 0.203 nan 8.380 nan 0.000 0.453 74 V N 3.222 123.076 119.914 -0.101 0.000 2.444 74 V HA 0.362 4.478 4.120 -0.006 0.000 0.294 74 V C -0.442 175.562 176.094 -0.151 0.000 1.022 74 V CA -0.732 61.487 62.300 -0.135 0.000 0.850 74 V CB 1.310 33.042 31.823 -0.152 0.000 0.992 74 V HN 0.542 nan 8.190 nan 0.000 0.426 75 I N 4.146 124.611 120.570 -0.175 0.000 2.330 75 I HA 0.413 4.579 4.170 -0.006 0.000 0.289 75 I C -0.084 175.960 176.117 -0.121 0.000 1.001 75 I CA -0.535 60.694 61.300 -0.119 0.000 1.193 75 I CB 1.355 39.295 38.000 -0.100 0.000 1.345 75 I HN 0.665 nan 8.210 nan 0.000 0.461 76 N N 6.589 125.257 118.700 -0.053 0.000 2.438 76 N HA 0.456 5.192 4.740 -0.006 0.000 0.282 76 N C -0.621 174.924 175.510 0.058 0.000 1.037 76 N CA -0.615 52.438 53.050 0.006 0.000 0.942 76 N CB 1.770 40.296 38.487 0.065 0.000 1.136 76 N HN 0.396 nan 8.380 nan 0.000 0.481 77 K N 0.908 121.363 120.400 0.091 0.000 2.375 77 K HA 0.785 5.101 4.320 -0.006 0.000 0.249 77 K C -0.642 176.118 176.600 0.267 0.000 0.942 77 K CA -1.070 55.323 56.287 0.176 0.000 0.806 77 K CB 2.387 34.968 32.500 0.136 0.000 1.227 77 K HN 0.647 nan 8.250 nan 0.000 0.430 78 G N 0.835 109.850 108.800 0.358 0.000 2.576 78 G HA2 0.293 4.249 3.960 -0.006 0.000 0.290 78 G HA3 0.293 4.249 3.960 -0.006 0.000 0.290 78 G C -2.474 172.496 174.900 0.116 0.000 1.442 78 G CA -0.613 44.650 45.100 0.273 0.000 0.792 78 G HN 0.479 nan 8.290 nan 0.000 0.491 79 Y N 0.832 120.894 120.300 -0.396 0.000 2.335 79 Y HA 0.582 5.129 4.550 -0.006 0.000 0.338 79 Y C 0.133 175.825 175.900 -0.345 0.000 0.977 79 Y CA -0.802 56.851 58.100 -0.745 0.000 1.114 79 Y CB 1.666 39.310 38.460 -1.361 0.000 1.182 79 Y HN 0.545 nan 8.280 nan 0.000 0.463 80 N N 8.336 126.598 118.700 -0.730 0.000 2.469 80 N HA 0.219 4.955 4.740 -0.006 0.000 0.239 80 N C -1.930 173.119 175.510 -0.768 0.000 1.053 80 N CA -1.985 50.746 53.050 -0.531 0.000 0.937 80 N CB 1.019 39.308 38.487 -0.331 0.000 1.163 80 N HN 0.443 nan 8.380 nan 0.000 0.509 81 P HA -0.088 nan 4.420 nan 0.000 0.223 81 P C -0.030 177.158 177.300 -0.186 0.000 1.151 81 P CA 0.996 63.925 63.100 -0.284 0.000 0.787 81 P CB 0.387 32.066 31.700 -0.034 0.000 0.788 82 D N -0.324 119.975 120.400 -0.170 0.000 2.269 82 D HA -0.046 4.590 4.640 -0.006 0.000 0.208 82 D C 1.825 178.057 176.300 -0.112 0.000 0.963 82 D CA 0.700 54.635 54.000 -0.107 0.000 0.864 82 D CB 0.107 40.859 40.800 -0.081 0.000 0.936 82 D HN 0.180 nan 8.370 nan 0.000 0.505 83 R N -0.336 120.060 120.500 -0.175 0.000 2.307 83 R HA 0.150 4.486 4.340 -0.006 0.000 0.200 83 R C 1.173 177.379 176.300 -0.157 0.000 0.893 83 R CA 0.463 56.477 56.100 -0.143 0.000 1.042 83 R CB 0.348 30.563 30.300 -0.141 0.000 1.059 83 R HN 0.115 nan 8.270 nan 0.000 0.530 84 G N 2.189 110.824 108.800 -0.276 0.000 2.273 84 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.280 84 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.280 84 G C -0.007 174.799 174.900 -0.157 0.000 1.047 84 G CA 0.666 45.651 45.100 -0.192 0.000 0.869 84 G HN 0.200 nan 8.290 nan 0.000 0.502 85 M N -1.434 117.909 119.600 -0.428 0.000 2.393 85 M HA 0.499 4.975 4.480 -0.006 0.000 0.299 85 M C -0.357 175.837 176.300 -0.176 0.000 1.103 85 M CA -0.873 54.355 55.300 -0.121 0.000 0.910 85 M CB 1.732 34.308 32.600 -0.039 0.000 1.659 85 M HN 0.176 nan 8.290 nan 0.000 0.445 86 W N 2.524 123.935 121.300 0.185 0.000 2.216 86 W HA 0.306 4.963 4.660 -0.005 0.000 0.326 86 W C 0.013 176.583 176.519 0.085 0.000 1.319 86 W CA 0.212 57.675 57.345 0.195 0.000 1.213 86 W CB 0.466 30.043 29.460 0.195 0.000 1.171 86 W HN 0.463 nan 8.180 nan 0.000 0.557 87 Q N 1.588 121.576 119.800 0.313 0.000 2.433 87 Q HA 0.461 4.797 4.340 -0.006 0.000 0.279 87 Q C -1.133 174.986 176.000 0.199 0.000 1.105 87 Q CA -1.209 54.709 55.803 0.192 0.000 0.815 87 Q CB 2.922 31.725 28.738 0.108 0.000 1.403 87 Q HN 0.492 nan 8.270 nan 0.000 0.435 88 Q N 0.773 120.654 119.800 0.135 0.000 2.379 88 Q HA 0.627 4.963 4.340 -0.006 0.000 0.278 88 Q C -1.695 174.351 176.000 0.077 0.000 1.068 88 Q CA -0.397 55.468 55.803 0.102 0.000 0.816 88 Q CB 2.234 31.016 28.738 0.073 0.000 1.387 88 Q HN 0.782 nan 8.270 nan 0.000 0.413 89 S N 1.694 117.431 115.700 0.061 0.000 2.627 89 S HA 0.678 5.144 4.470 -0.006 0.000 0.283 89 S C -1.167 173.433 174.600 -0.000 0.000 1.127 89 S CA -0.894 57.331 58.200 0.041 0.000 0.863 89 S CB 2.011 65.252 63.200 0.068 0.000 1.121 89 S HN 0.632 nan 8.310 nan 0.000 0.479 90 E N -0.248 119.937 120.200 -0.024 0.000 2.234 90 E HA 0.651 4.997 4.350 -0.006 0.000 0.266 90 E C -0.276 176.262 176.600 -0.103 0.000 0.877 90 E CA -1.135 55.228 56.400 -0.061 0.000 0.758 90 E CB 2.168 31.838 29.700 -0.049 0.000 1.170 90 E HN 0.854 nan 8.360 nan 0.000 0.415 91 G N 1.775 110.485 108.800 -0.150 0.000 2.949 91 G HA2 0.633 4.589 3.960 -0.006 0.000 0.285 91 G HA3 0.633 4.589 3.960 -0.006 0.000 0.285 91 G C -1.087 173.671 174.900 -0.236 0.000 1.395 91 G CA -0.633 44.323 45.100 -0.239 0.000 0.901 91 G HN 0.257 nan 8.290 nan 0.000 0.519 92 K N -0.968 119.248 120.400 -0.307 0.000 2.435 92 K HA 0.736 5.052 4.320 -0.006 0.000 0.251 92 K C -1.008 175.373 176.600 -0.364 0.000 0.954 92 K CA -0.721 55.402 56.287 -0.274 0.000 0.820 92 K CB 2.704 35.161 32.500 -0.070 0.000 1.292 92 K HN 0.696 nan 8.250 nan 0.000 0.436 93 A N 1.931 124.433 122.820 -0.529 0.000 2.393 93 A HA 0.707 5.024 4.320 -0.006 0.000 0.306 93 A C -1.862 175.276 177.584 -0.744 0.000 1.050 93 A CA -0.567 51.143 52.037 -0.544 0.000 0.724 93 A CB 0.665 19.295 19.000 -0.617 0.000 1.248 93 A HN 0.621 nan 8.150 nan 0.000 0.424 94 Y N 0.414 120.582 120.300 -0.221 0.000 2.442 94 Y HA 0.560 5.106 4.550 -0.007 0.000 0.344 94 Y C -0.392 175.379 175.900 -0.214 0.000 0.976 94 Y CA -0.808 57.184 58.100 -0.179 0.000 1.040 94 Y CB 1.623 40.034 38.460 -0.082 0.000 1.228 94 Y HN 0.634 nan 8.280 nan 0.000 0.451 95 F N 1.144 121.148 119.950 0.089 0.000 2.572 95 F HA 0.057 4.580 4.527 -0.006 0.000 0.370 95 F C 1.699 177.536 175.800 0.062 0.000 1.103 95 F CA 0.449 58.474 58.000 0.043 0.000 1.286 95 F CB 0.817 39.839 39.000 0.037 0.000 1.105 95 F HN 0.626 nan 8.300 nan 0.000 0.583 96 T N -0.964 113.732 114.554 0.236 0.000 3.067 96 T HA 0.395 4.742 4.350 -0.006 0.000 0.257 96 T C 0.917 175.711 174.700 0.157 0.000 1.105 96 T CA 0.502 62.700 62.100 0.163 0.000 1.104 96 T CB -0.153 68.807 68.868 0.153 0.000 0.925 96 T HN 0.705 nan 8.240 nan 0.000 0.498 97 G N 0.759 109.670 108.800 0.184 0.000 3.100 97 G HA2 0.609 4.565 3.960 -0.006 0.000 0.174 97 G HA3 0.609 4.565 3.960 -0.006 0.000 0.174 97 G C -0.808 174.125 174.900 0.055 0.000 1.136 97 G CA -0.448 44.725 45.100 0.121 0.000 0.881 97 G HN 0.487 nan 8.290 nan 0.000 0.616 98 A N 1.066 123.889 122.820 0.005 0.000 2.511 98 A HA 0.506 4.822 4.320 -0.006 0.000 0.242 98 A C -0.912 176.506 177.584 -0.277 0.000 1.069 98 A CA -0.298 51.683 52.037 -0.093 0.000 0.763 98 A CB 0.209 19.178 19.000 -0.051 0.000 1.001 98 A HN 0.325 nan 8.150 nan 0.000 0.498 99 P HA -0.070 nan 4.420 nan 0.000 0.237 99 P C 1.105 178.104 177.300 -0.502 0.000 1.178 99 P CA 1.487 63.914 63.100 -1.121 0.000 0.766 99 P CB -0.225 30.928 31.700 -0.911 0.000 0.876 100 T N -3.806 110.626 114.554 -0.204 0.000 3.088 100 T HA 0.070 4.416 4.350 -0.006 0.000 0.259 100 T C 0.981 175.702 174.700 0.035 0.000 1.122 100 T CA -0.034 62.058 62.100 -0.013 0.000 1.095 100 T CB -0.249 68.610 68.868 -0.015 0.000 0.930 100 T HN -0.084 nan 8.240 nan 0.000 0.508 101 R N 1.848 122.320 120.500 -0.048 0.000 2.229 101 R HA 0.649 4.985 4.340 -0.006 0.000 0.332 101 R C 0.005 176.225 176.300 -0.133 0.000 0.989 101 R CA -0.473 55.558 56.100 -0.115 0.000 0.842 101 R CB 0.386 30.592 30.300 -0.156 0.000 1.119 101 R HN 0.141 nan 8.270 nan 0.000 0.456 102 A N 3.778 126.387 122.820 -0.351 0.000 3.029 102 A HA 0.486 4.802 4.320 -0.006 0.000 0.251 102 A C -0.230 177.096 177.584 -0.430 0.000 1.749 102 A CA 0.245 51.872 52.037 -0.683 0.000 1.386 102 A CB -0.683 17.549 19.000 -1.280 0.000 1.043 102 A HN 0.700 nan 8.150 nan 0.000 0.638 103 A N 1.049 123.726 122.820 -0.239 0.000 2.311 103 A HA 0.727 5.043 4.320 -0.006 0.000 0.306 103 A C -0.694 176.886 177.584 -0.007 0.000 1.189 103 A CA -0.335 51.605 52.037 -0.161 0.000 0.791 103 A CB 0.557 19.350 19.000 -0.345 0.000 1.172 103 A HN 0.453 nan 8.150 nan 0.000 0.481 104 L N 1.346 122.547 121.223 -0.036 0.000 2.303 104 L HA 0.669 5.005 4.340 -0.006 0.000 0.256 104 L C 0.047 176.922 176.870 0.008 0.000 1.034 104 L CA -0.651 54.120 54.840 -0.114 0.000 0.832 104 L CB 2.138 43.943 42.059 -0.424 0.000 1.403 104 L HN 0.755 nan 8.230 nan 0.000 0.419 105 K N -0.136 120.266 120.400 0.003 0.000 2.270 105 K HA 0.862 5.178 4.320 -0.006 0.000 0.255 105 K C -1.582 175.030 176.600 0.019 0.000 0.936 105 K CA -0.725 55.610 56.287 0.080 0.000 0.809 105 K CB 2.220 34.799 32.500 0.132 0.000 1.131 105 K HN 0.265 nan 8.250 nan 0.000 0.427 106 V N 2.017 121.823 119.914 -0.180 0.000 2.638 106 V HA 0.248 4.364 4.120 -0.006 0.000 0.306 106 V C -0.428 175.101 176.094 -0.942 0.000 1.052 106 V CA -0.960 60.957 62.300 -0.638 0.000 0.885 106 V CB 2.069 33.254 31.823 -1.063 0.000 0.999 106 V HN 0.978 nan 8.190 nan 0.000 0.424 107 S N 3.609 118.626 115.700 -1.138 0.000 2.423 107 S HA 0.320 4.786 4.470 -0.006 0.000 0.302 107 S C 0.417 174.540 174.600 -0.796 0.000 1.143 107 S CA -0.194 57.284 58.200 -1.203 0.000 1.080 107 S CB -0.356 62.020 63.200 -1.373 0.000 1.081 107 S HN 0.526 nan 8.310 nan 0.000 0.522 108 F N 1.977 121.589 119.950 -0.564 0.000 2.512 108 F HA 0.270 4.794 4.527 -0.006 0.000 0.296 108 F C 0.529 176.097 175.800 -0.387 0.000 1.110 108 F CA -0.276 57.378 58.000 -0.577 0.000 1.446 108 F CB 0.191 38.649 39.000 -0.904 0.000 1.092 108 F HN 0.740 nan 8.300 nan 0.000 0.554 109 F N -1.875 117.974 119.950 -0.168 0.000 2.623 109 F HA 0.658 5.181 4.527 -0.006 0.000 0.323 109 F C 0.203 176.053 175.800 0.083 0.000 1.158 109 F CA -1.286 56.708 58.000 -0.011 0.000 1.030 109 F CB 0.302 39.349 39.000 0.079 0.000 1.280 109 F HN 0.089 nan 8.300 nan 0.000 0.474 110 G N 3.296 112.171 108.800 0.126 0.000 2.614 110 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.303 110 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.303 110 G C -1.782 172.970 174.900 -0.247 0.000 1.270 110 G CA 0.138 45.239 45.100 0.002 0.000 0.988 110 G HN 0.796 nan 8.290 nan 0.000 0.551 111 P HA 0.321 nan 4.420 nan 0.000 0.257 111 P C -0.314 176.636 177.300 -0.583 0.000 1.325 111 P CA 0.109 62.905 63.100 -0.506 0.000 0.850 111 P CB -0.109 31.264 31.700 -0.545 0.000 1.324 112 F N 0.407 120.145 119.950 -0.353 0.000 2.385 112 F HA 0.349 4.873 4.527 -0.006 0.000 0.360 112 F C 0.544 176.056 175.800 -0.480 0.000 1.122 112 F CA -0.902 56.847 58.000 -0.419 0.000 1.090 112 F CB 0.476 39.001 39.000 -0.791 0.000 1.150 112 F HN -0.177 nan 8.300 nan 0.000 0.472 113 Y N 1.217 121.441 120.300 -0.127 0.000 2.361 113 Y HA 0.702 5.248 4.550 -0.007 0.000 0.332 113 Y C 0.629 176.536 175.900 0.011 0.000 1.101 113 Y CA -1.056 56.975 58.100 -0.116 0.000 1.137 113 Y CB 1.888 40.292 38.460 -0.093 0.000 1.207 113 Y HN 0.679 nan 8.280 nan 0.000 0.463 114 G N 0.126 109.080 108.800 0.256 0.000 2.680 114 G HA2 0.504 4.460 3.960 -0.006 0.000 0.290 114 G HA3 0.504 4.460 3.960 -0.006 0.000 0.290 114 G C -0.521 174.608 174.900 0.382 0.000 1.355 114 G CA -0.810 44.491 45.100 0.335 0.000 0.903 114 G HN 0.857 nan 8.290 nan 0.000 0.474 115 G N -1.329 107.657 108.800 0.310 0.000 2.414 115 G HA2 0.389 4.345 3.960 -0.006 0.000 0.236 115 G HA3 0.389 4.345 3.960 -0.006 0.000 0.236 115 G C -1.087 174.073 174.900 0.433 0.000 1.293 115 G CA 0.235 45.515 45.100 0.300 0.000 0.869 115 G HN 0.778 nan 8.290 nan 0.000 0.556 116 Y N 1.584 121.981 120.300 0.162 0.000 2.322 116 Y HA 0.421 4.967 4.550 -0.006 0.000 0.324 116 Y C -0.789 175.091 175.900 -0.033 0.000 1.027 116 Y CA -1.251 56.914 58.100 0.107 0.000 1.179 116 Y CB 1.309 39.739 38.460 -0.051 0.000 1.136 116 Y HN 0.584 nan 8.280 nan 0.000 0.449 117 N N 4.611 123.260 118.700 -0.086 0.000 2.448 117 N HA 0.457 5.194 4.740 -0.006 0.000 0.279 117 N C -1.709 173.661 175.510 -0.233 0.000 1.025 117 N CA -0.762 52.223 53.050 -0.108 0.000 0.898 117 N CB 2.356 40.856 38.487 0.021 0.000 1.303 117 N HN 0.239 nan 8.380 nan 0.000 0.495 118 V N 3.605 123.334 119.914 -0.309 0.000 2.405 118 V HA 0.128 4.244 4.120 -0.006 0.000 0.264 118 V C 1.337 177.311 176.094 -0.201 0.000 1.048 118 V CA -0.177 61.939 62.300 -0.306 0.000 0.966 118 V CB -0.238 31.325 31.823 -0.433 0.000 1.015 118 V HN 0.748 nan 8.190 nan 0.000 0.477 119 I N 1.854 122.346 120.570 -0.130 0.000 4.070 119 I HA 0.715 4.881 4.170 -0.006 0.000 0.328 119 I C 0.731 176.826 176.117 -0.036 0.000 1.298 119 I CA 0.156 61.419 61.300 -0.062 0.000 1.173 119 I CB 0.447 38.434 38.000 -0.022 0.000 1.051 119 I HN 0.504 nan 8.210 nan 0.000 0.409 120 A N 1.599 124.393 122.820 -0.044 0.000 2.520 120 A HA 0.822 5.138 4.320 -0.006 0.000 0.298 120 A C -1.723 175.853 177.584 -0.014 0.000 1.051 120 A CA -0.457 51.573 52.037 -0.013 0.000 0.690 120 A CB 2.114 21.125 19.000 0.018 0.000 1.281 120 A HN 0.250 nan 8.150 nan 0.000 0.402 121 L N 2.545 123.757 121.223 -0.018 0.000 2.614 121 L HA 0.444 4.780 4.340 -0.006 0.000 0.264 121 L C -0.985 175.838 176.870 -0.079 0.000 0.940 121 L CA -0.341 54.476 54.840 -0.039 0.000 0.903 121 L CB 1.858 43.863 42.059 -0.090 0.000 1.306 121 L HN 0.898 nan 8.230 nan 0.000 0.410 122 D N 3.344 123.696 120.400 -0.079 0.000 2.357 122 D HA 0.113 4.749 4.640 -0.006 0.000 0.242 122 D C 0.389 176.609 176.300 -0.134 0.000 1.153 122 D CA -0.290 53.615 54.000 -0.158 0.000 0.918 122 D CB 1.216 41.853 40.800 -0.271 0.000 1.181 122 D HN 0.664 nan 8.370 nan 0.000 0.435 123 R N 0.136 120.582 120.500 -0.089 0.000 2.280 123 R HA -0.048 4.288 4.340 -0.006 0.000 0.207 123 R C 1.114 177.510 176.300 0.161 0.000 1.043 123 R CA 0.836 56.956 56.100 0.033 0.000 1.006 123 R CB 0.096 30.429 30.300 0.054 0.000 0.885 123 R HN 0.600 nan 8.270 nan 0.000 0.467 124 E N -0.508 119.755 120.200 0.106 0.000 2.463 124 E HA -0.000 4.346 4.350 -0.006 0.000 0.193 124 E C -0.808 175.978 176.600 0.310 0.000 1.041 124 E CA -0.203 56.304 56.400 0.179 0.000 0.879 124 E CB 0.375 30.111 29.700 0.060 0.000 0.997 124 E HN 0.205 nan 8.360 nan 0.000 0.478 125 Y N 0.215 120.588 120.300 0.122 0.000 3.389 125 Y HA -0.269 4.277 4.550 -0.006 0.000 0.213 125 Y C 1.206 177.220 175.900 0.190 0.000 1.272 125 Y CA 0.166 58.428 58.100 0.271 0.000 1.444 125 Y CB -1.419 37.197 38.460 0.259 0.000 1.445 125 Y HN 0.139 nan 8.280 nan 0.000 0.583 126 R N -0.528 120.118 120.500 0.243 0.000 2.225 126 R HA 0.280 4.616 4.340 -0.006 0.000 0.194 126 R C 0.065 176.776 176.300 0.685 0.000 0.957 126 R CA 0.896 57.145 56.100 0.248 0.000 1.042 126 R CB 0.220 30.561 30.300 0.069 0.000 1.004 126 R HN 0.623 nan 8.270 nan 0.000 0.509 127 H N -1.150 118.137 119.070 0.363 0.000 2.894 127 H HA 0.701 5.253 4.556 -0.006 0.000 0.367 127 H C -1.146 174.334 175.328 0.255 0.000 1.144 127 H CA -0.996 55.254 56.048 0.338 0.000 1.180 127 H CB 2.452 32.314 29.762 0.167 0.000 1.758 127 H HN 0.107 nan 8.280 nan 0.000 0.541 128 A N 2.234 125.214 122.820 0.266 0.000 2.549 128 A HA 0.523 4.839 4.320 -0.006 0.000 0.297 128 A C -2.015 175.588 177.584 0.031 0.000 1.061 128 A CA -0.578 51.503 52.037 0.073 0.000 0.690 128 A CB 1.981 20.926 19.000 -0.092 0.000 1.287 128 A HN 0.421 nan 8.150 nan 0.000 0.402 129 L N 2.156 123.377 121.223 -0.003 0.000 2.325 129 L HA 0.750 5.086 4.340 -0.006 0.000 0.281 129 L C -1.220 175.593 176.870 -0.094 0.000 1.004 129 L CA -0.321 54.501 54.840 -0.029 0.000 0.823 129 L CB 1.614 43.657 42.059 -0.027 0.000 1.236 129 L HN 0.472 nan 8.230 nan 0.000 0.415 130 V N 4.407 124.268 119.914 -0.087 0.000 2.540 130 V HA 0.523 4.639 4.120 -0.006 0.000 0.302 130 V C -0.084 175.995 176.094 -0.025 0.000 1.035 130 V CA -0.668 61.528 62.300 -0.174 0.000 0.873 130 V CB 1.582 33.166 31.823 -0.399 0.000 0.992 130 V HN 1.009 nan 8.190 nan 0.000 0.428 131 C N 2.532 121.793 119.300 -0.065 0.000 2.470 131 C HA 1.009 5.465 4.460 -0.006 0.000 0.341 131 C C 0.941 176.081 174.990 0.249 0.000 1.190 131 C CA -0.033 59.013 59.018 0.047 0.000 1.904 131 C CB 0.880 28.645 27.740 0.042 0.000 2.354 131 C HN 0.993 nan 8.230 nan 0.000 0.509 132 G N 0.708 109.723 108.800 0.357 0.000 2.630 132 G HA2 0.588 4.544 3.960 -0.006 0.000 0.223 132 G HA3 0.588 4.544 3.960 -0.006 0.000 0.223 132 G C -1.682 173.387 174.900 0.282 0.000 1.434 132 G CA -0.413 44.900 45.100 0.355 0.000 1.057 132 G HN 0.615 nan 8.290 nan 0.000 0.570 133 P HA 0.124 nan 4.420 nan 0.000 0.241 133 P C -0.526 176.892 177.300 0.197 0.000 1.191 133 P CA 0.921 64.139 63.100 0.197 0.000 0.771 133 P CB 0.148 31.939 31.700 0.152 0.000 0.929 134 D N -2.668 117.891 120.400 0.265 0.000 2.759 134 D HA 0.177 4.814 4.640 -0.006 0.000 0.321 134 D C 0.315 176.737 176.300 0.203 0.000 1.267 134 D CA -0.903 53.210 54.000 0.189 0.000 0.933 134 D CB 0.253 41.151 40.800 0.163 0.000 1.431 134 D HN -0.336 nan 8.370 nan 0.000 0.504 135 R N -0.560 119.951 120.500 0.019 0.000 2.335 135 R HA 0.150 4.486 4.340 -0.006 0.000 0.223 135 R C -0.248 176.138 176.300 0.143 0.000 0.940 135 R CA 0.058 56.123 56.100 -0.058 0.000 1.086 135 R CB -0.075 29.964 30.300 -0.434 0.000 1.073 135 R HN 0.351 nan 8.270 nan 0.000 0.504 136 D N -0.526 119.903 120.400 0.049 0.000 2.339 136 D HA -0.006 4.630 4.640 -0.006 0.000 0.217 136 D C -0.570 175.442 176.300 -0.480 0.000 1.050 136 D CA 0.777 54.660 54.000 -0.194 0.000 0.856 136 D CB 0.296 40.836 40.800 -0.433 0.000 0.922 136 D HN 0.165 nan 8.370 nan 0.000 0.518 137 Y N 0.351 120.702 120.300 0.085 0.000 2.332 137 Y HA 0.480 5.027 4.550 -0.006 0.000 0.326 137 Y C -0.485 175.094 175.900 -0.536 0.000 0.978 137 Y CA -1.026 56.952 58.100 -0.204 0.000 1.205 137 Y CB 1.747 40.084 38.460 -0.205 0.000 1.131 137 Y HN -0.276 nan 8.280 nan 0.000 0.462 138 L N 3.851 124.515 121.223 -0.932 0.000 2.505 138 L HA 0.609 4.945 4.340 -0.006 0.000 0.259 138 L C -2.119 174.300 176.870 -0.752 0.000 0.952 138 L CA -0.883 53.345 54.840 -1.021 0.000 0.840 138 L CB 1.856 42.832 42.059 -1.805 0.000 1.358 138 L HN 0.590 nan 8.230 nan 0.000 0.409 139 W N 5.696 126.928 121.300 -0.113 0.000 3.022 139 W HA 0.570 5.226 4.660 -0.005 0.000 0.335 139 W C -0.929 175.555 176.519 -0.060 0.000 1.133 139 W CA -0.675 56.680 57.345 0.016 0.000 1.219 139 W CB 2.105 31.569 29.460 0.007 0.000 1.409 139 W HN 0.294 nan 8.180 nan 0.000 0.507 140 I N 3.954 124.566 120.570 0.071 0.000 2.339 140 I HA 0.326 4.492 4.170 -0.006 0.000 0.290 140 I C -0.168 176.003 176.117 0.090 0.000 0.994 140 I CA -0.649 60.644 61.300 -0.011 0.000 1.191 140 I CB 1.034 38.907 38.000 -0.212 0.000 1.343 140 I HN 0.055 nan 8.210 nan 0.000 0.458 141 L N 5.251 126.544 121.223 0.117 0.000 2.334 141 L HA 0.642 4.978 4.340 -0.006 0.000 0.273 141 L C -0.113 176.985 176.870 0.380 0.000 1.013 141 L CA -0.456 54.511 54.840 0.212 0.000 0.816 141 L CB 2.002 44.062 42.059 0.001 0.000 1.278 141 L HN 0.549 nan 8.230 nan 0.000 0.431 142 S N 0.532 116.548 115.700 0.525 0.000 2.541 142 S HA 0.422 4.888 4.470 -0.006 0.000 0.271 142 S C 0.405 175.230 174.600 0.375 0.000 1.133 142 S CA -0.746 57.703 58.200 0.414 0.000 0.876 142 S CB 1.827 65.073 63.200 0.076 0.000 1.105 142 S HN 0.596 nan 8.310 nan 0.000 0.470 143 R N 1.260 121.825 120.500 0.108 0.000 2.237 143 R HA 0.052 4.388 4.340 -0.006 0.000 0.219 143 R C 0.868 177.260 176.300 0.153 0.000 1.080 143 R CA 0.976 57.040 56.100 -0.060 0.000 0.995 143 R CB -1.030 29.153 30.300 -0.195 0.000 0.875 143 R HN 0.828 nan 8.270 nan 0.000 0.462 144 T N -2.056 112.552 114.554 0.090 0.000 2.912 144 T HA 0.352 4.698 4.350 -0.006 0.000 0.288 144 T C -2.103 172.369 174.700 -0.380 0.000 1.030 144 T CA -2.119 59.915 62.100 -0.110 0.000 1.020 144 T CB 2.803 71.626 68.868 -0.075 0.000 1.056 144 T HN -0.201 nan 8.240 nan 0.000 0.480 145 P HA 0.020 nan 4.420 nan 0.000 0.220 145 P C 0.724 177.868 177.300 -0.260 0.000 1.148 145 P CA 0.907 63.534 63.100 -0.788 0.000 0.803 145 P CB -0.216 31.015 31.700 -0.782 0.000 0.782 146 T N -1.991 112.454 114.554 -0.181 0.000 2.924 146 T HA 0.691 5.037 4.350 -0.006 0.000 0.291 146 T C 0.072 174.722 174.700 -0.083 0.000 1.045 146 T CA -1.069 60.978 62.100 -0.087 0.000 1.015 146 T CB 1.890 70.719 68.868 -0.065 0.000 1.103 146 T HN 0.032 nan 8.240 nan 0.000 0.496 147 I N -0.849 119.685 120.570 -0.061 0.000 2.846 147 I HA 0.735 4.901 4.170 -0.006 0.000 0.307 147 I C 0.218 176.324 176.117 -0.019 0.000 1.053 147 I CA -1.195 60.060 61.300 -0.075 0.000 1.050 147 I CB 2.273 40.188 38.000 -0.142 0.000 1.239 147 I HN 0.842 nan 8.210 nan 0.000 0.439 148 S N 1.729 117.445 115.700 0.026 0.000 2.579 148 S HA 0.085 4.551 4.470 -0.006 0.000 0.275 148 S C 0.507 175.122 174.600 0.024 0.000 1.345 148 S CA -0.204 58.018 58.200 0.036 0.000 1.031 148 S CB 0.839 64.085 63.200 0.078 0.000 0.892 148 S HN 0.730 nan 8.310 nan 0.000 0.529 149 D N 1.718 122.119 120.400 0.001 0.000 2.182 149 D HA -0.094 4.542 4.640 -0.006 0.000 0.201 149 D C 1.659 177.973 176.300 0.024 0.000 0.986 149 D CA 1.505 55.497 54.000 -0.014 0.000 0.847 149 D CB -0.253 40.530 40.800 -0.028 0.000 0.942 149 D HN 0.754 nan 8.370 nan 0.000 0.467 150 E N 0.035 120.265 120.200 0.050 0.000 2.072 150 E HA -0.076 4.271 4.350 -0.006 0.000 0.191 150 E C 2.311 178.977 176.600 0.111 0.000 0.985 150 E CA 0.286 56.730 56.400 0.073 0.000 0.801 150 E CB -0.178 29.567 29.700 0.076 0.000 0.750 150 E HN 0.068 nan 8.360 nan 0.000 0.452 151 V N 1.054 121.055 119.914 0.144 0.000 2.358 151 V HA -0.257 3.859 4.120 -0.006 0.000 0.246 151 V C 2.282 178.469 176.094 0.155 0.000 1.047 151 V CA 1.811 64.233 62.300 0.203 0.000 1.035 151 V CB -0.389 31.632 31.823 0.330 0.000 0.658 151 V HN 0.208 nan 8.190 nan 0.000 0.452 152 K N -0.332 120.133 120.400 0.108 0.000 2.044 152 K HA -0.250 4.066 4.320 -0.006 0.000 0.210 152 K C 2.300 178.975 176.600 0.125 0.000 1.049 152 K CA 1.737 58.091 56.287 0.112 0.000 0.927 152 K CB -0.170 32.349 32.500 0.031 0.000 0.713 152 K HN 0.396 nan 8.250 nan 0.000 0.443 153 Q N 0.236 120.092 119.800 0.093 0.000 2.124 153 Q HA -0.230 4.106 4.340 -0.006 0.000 0.202 153 Q C 2.038 178.106 176.000 0.114 0.000 0.977 153 Q CA 1.793 57.653 55.803 0.095 0.000 0.850 153 Q CB -0.037 28.741 28.738 0.068 0.000 0.901 153 Q HN 0.533 nan 8.270 nan 0.000 0.429 154 E N -0.229 120.043 120.200 0.120 0.000 2.072 154 E HA -0.138 4.208 4.350 -0.006 0.000 0.190 154 E C 1.935 178.609 176.600 0.124 0.000 0.982 154 E CA 0.685 57.158 56.400 0.121 0.000 0.803 154 E CB 0.169 29.950 29.700 0.135 0.000 0.755 154 E HN 0.126 nan 8.360 nan 0.000 0.453 155 M N 0.395 120.077 119.600 0.136 0.000 2.117 155 M HA -0.112 4.364 4.480 -0.006 0.000 0.262 155 M C 2.361 178.752 176.300 0.152 0.000 1.065 155 M CA 1.252 56.629 55.300 0.128 0.000 1.114 155 M CB -0.880 31.793 32.600 0.121 0.000 1.361 155 M HN 0.251 nan 8.290 nan 0.000 0.408 156 L N -0.323 121.014 121.223 0.190 0.000 2.083 156 L HA -0.169 4.167 4.340 -0.006 0.000 0.209 156 L C 2.712 179.692 176.870 0.184 0.000 1.083 156 L CA 1.117 56.101 54.840 0.240 0.000 0.752 156 L CB -0.933 41.286 42.059 0.267 0.000 0.899 156 L HN 0.267 nan 8.230 nan 0.000 0.433 157 A N -0.299 122.608 122.820 0.145 0.000 1.902 157 A HA -0.152 4.165 4.320 -0.006 0.000 0.217 157 A C 2.329 179.983 177.584 0.117 0.000 1.181 157 A CA 1.802 53.911 52.037 0.120 0.000 0.623 157 A CB -0.787 18.274 19.000 0.101 0.000 0.818 157 A HN 0.198 nan 8.150 nan 0.000 0.443 158 V N -0.179 119.801 119.914 0.110 0.000 2.358 158 V HA -0.229 3.887 4.120 -0.006 0.000 0.246 158 V C 3.057 179.221 176.094 0.117 0.000 1.047 158 V CA 1.843 64.203 62.300 0.099 0.000 1.035 158 V CB -1.250 30.618 31.823 0.075 0.000 0.658 158 V HN 0.621 nan 8.190 nan 0.000 0.452 159 A N -0.190 122.697 122.820 0.111 0.000 1.883 159 A HA -0.257 4.059 4.320 -0.006 0.000 0.217 159 A C 2.407 180.145 177.584 0.256 0.000 1.186 159 A CA 2.679 54.783 52.037 0.111 0.000 0.624 159 A CB -1.046 17.998 19.000 0.073 0.000 0.822 159 A HN 0.498 nan 8.150 nan 0.000 0.444 160 T N -0.964 113.709 114.554 0.199 0.000 2.746 160 T HA -0.132 4.214 4.350 -0.006 0.000 0.267 160 T C 2.059 176.849 174.700 0.149 0.000 1.039 160 T CA 1.381 63.586 62.100 0.174 0.000 1.142 160 T CB -0.233 68.718 68.868 0.139 0.000 0.866 160 T HN 0.540 nan 8.240 nan 0.000 0.444 161 R N 1.008 121.590 120.500 0.136 0.000 2.091 161 R HA -0.093 4.243 4.340 -0.006 0.000 0.238 161 R C 1.473 177.848 176.300 0.124 0.000 1.136 161 R CA 1.238 57.405 56.100 0.111 0.000 0.959 161 R CB -0.008 30.352 30.300 0.100 0.000 0.856 161 R HN 0.229 nan 8.270 nan 0.000 0.437 162 E N -0.761 119.554 120.200 0.191 0.000 2.463 162 E HA 0.061 4.407 4.350 -0.006 0.000 0.191 162 E C 0.775 177.469 176.600 0.157 0.000 1.083 162 E CA 0.710 57.245 56.400 0.224 0.000 0.872 162 E CB 0.671 30.581 29.700 0.350 0.000 0.966 162 E HN 0.644 nan 8.360 nan 0.000 0.491 163 G N 0.766 109.635 108.800 0.115 0.000 2.157 163 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.239 163 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.239 163 G C 0.015 174.848 174.900 -0.112 0.000 0.982 163 G CA -0.243 44.832 45.100 -0.042 0.000 0.650 163 G HN 0.185 nan 8.290 nan 0.000 0.527 164 F N 0.924 120.895 119.950 0.035 0.000 2.371 164 F HA 0.548 5.071 4.527 -0.007 0.000 0.329 164 F C 0.642 176.470 175.800 0.047 0.000 1.107 164 F CA -0.889 57.146 58.000 0.058 0.000 1.137 164 F CB 0.979 40.010 39.000 0.052 0.000 1.214 164 F HN -0.025 nan 8.300 nan 0.000 0.536 165 D N 1.574 122.086 120.400 0.186 0.000 2.456 165 D HA 0.142 4.778 4.640 -0.006 0.000 0.219 165 D C 0.937 177.217 176.300 -0.032 0.000 1.126 165 D CA -0.245 53.766 54.000 0.018 0.000 0.890 165 D CB 0.925 41.654 40.800 -0.119 0.000 1.025 165 D HN 0.354 nan 8.370 nan 0.000 0.511 166 V N 1.684 121.651 119.914 0.088 0.000 3.026 166 V HA -0.104 4.012 4.120 -0.006 0.000 0.265 166 V C 1.645 177.813 176.094 0.122 0.000 1.121 166 V CA 1.158 63.540 62.300 0.137 0.000 1.142 166 V CB -0.578 31.453 31.823 0.347 0.000 0.730 166 V HN 0.324 nan 8.190 nan 0.000 0.503 167 S N 0.028 115.737 115.700 0.014 0.000 2.555 167 S HA 0.050 4.516 4.470 -0.006 0.000 0.230 167 S C 1.696 176.208 174.600 -0.147 0.000 0.978 167 S CA 0.747 58.954 58.200 0.012 0.000 0.934 167 S CB -0.306 62.892 63.200 -0.005 0.000 0.766 167 S HN 0.712 nan 8.310 nan 0.000 0.533 168 K N 0.286 120.414 120.400 -0.455 0.000 2.432 168 K HA 0.080 4.396 4.320 -0.006 0.000 0.196 168 K C -0.307 175.943 176.600 -0.584 0.000 1.038 168 K CA 0.163 55.987 56.287 -0.773 0.000 0.986 168 K CB -0.046 31.515 32.500 -1.565 0.000 0.782 168 K HN 0.259 nan 8.250 nan 0.000 0.485 169 F N 1.634 121.433 119.950 -0.252 0.000 2.578 169 F HA 0.028 4.551 4.527 -0.006 0.000 0.376 169 F C 0.891 176.493 175.800 -0.331 0.000 1.085 169 F CA -0.293 57.561 58.000 -0.243 0.000 1.260 169 F CB 0.038 38.745 39.000 -0.489 0.000 1.095 169 F HN -0.144 nan 8.300 nan 0.000 0.573 170 I N 3.815 124.334 120.570 -0.086 0.000 2.342 170 I HA 0.060 4.226 4.170 -0.006 0.000 0.291 170 I C -0.831 175.121 176.117 -0.275 0.000 1.010 170 I CA -0.460 60.779 61.300 -0.101 0.000 1.308 170 I CB 0.637 38.596 38.000 -0.068 0.000 1.400 170 I HN 0.494 nan 8.210 nan 0.000 0.488 171 W N 6.293 127.621 121.300 0.047 0.000 2.357 171 W HA 0.406 5.061 4.660 -0.007 0.000 0.317 171 W C -0.331 176.201 176.519 0.022 0.000 1.101 171 W CA -0.568 56.781 57.345 0.006 0.000 1.380 171 W CB 0.591 30.045 29.460 -0.009 0.000 1.266 171 W HN 0.125 nan 8.180 nan 0.000 0.419 172 V N 4.873 124.875 119.914 0.147 0.000 2.555 172 V HA 0.005 4.121 4.120 -0.006 0.000 0.286 172 V C 0.733 176.914 176.094 0.145 0.000 1.044 172 V CA -0.820 61.556 62.300 0.127 0.000 1.026 172 V CB 0.481 32.377 31.823 0.122 0.000 0.981 172 V HN 0.359 nan 8.190 nan 0.000 0.480 173 Q N 4.656 124.528 119.800 0.120 0.000 2.274 173 Q HA 0.156 4.492 4.340 -0.006 0.000 0.280 173 Q C -0.441 175.626 176.000 0.112 0.000 1.047 173 Q CA 0.358 56.223 55.803 0.102 0.000 0.907 173 Q CB 0.722 29.508 28.738 0.080 0.000 1.171 173 Q HN 0.611 nan 8.270 nan 0.000 0.381 174 Q N 2.010 121.866 119.800 0.094 0.000 2.528 174 Q HA 0.514 4.851 4.340 -0.006 0.000 0.289 174 Q C -2.440 173.587 176.000 0.045 0.000 1.091 174 Q CA -2.123 53.736 55.803 0.093 0.000 0.797 174 Q CB 1.450 30.225 28.738 0.061 0.000 1.466 174 Q HN 0.360 nan 8.270 nan 0.000 0.436 175 P HA 0.093 nan 4.420 nan 0.000 0.267 175 P C 0.612 177.893 177.300 -0.031 0.000 1.209 175 P CA 0.957 64.062 63.100 0.008 0.000 0.763 175 P CB 0.226 31.935 31.700 0.016 0.000 0.816 176 G N 0.841 109.630 108.800 -0.018 0.000 2.179 176 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.260 176 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.260 176 G C 0.738 175.625 174.900 -0.022 0.000 0.977 176 G CA 0.414 45.498 45.100 -0.026 0.000 0.641 176 G HN 0.894 nan 8.290 nan 0.000 0.533 177 S N 0.000 115.694 115.700 -0.010 0.000 2.498 177 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 177 S CA 0.000 58.201 58.200 0.002 0.000 1.107 177 S CB 0.000 63.220 63.200 0.033 0.000 0.593 177 S HN 0.000 nan 8.310 nan 0.000 0.517