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 3jzt_1_B DATA FIRST_RESID 34 DATA SEQUENCE DLILPFYKAG KVSFYQGDLD VLINFLEPDV LVNAANGDLR HVGGVARAID DATA SEQUENCE VFTGGKLTKR SKEYLKSSKA IAPGNAVLFE NVLEHLSVLN AVGPRNGDSR DATA SEQUENCE VEGKLcNVYK AIAKCDGKIL TPLISVGIFK VKLEVSLQcL LKTVTDRDLN DATA SEQUENCE VFVYTDQERV TIENFFNG 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.285 176.300 -0.025 0.000 2.045 34 D CA 0.000 54.000 54.000 0.001 0.000 0.868 34 D CB 0.000 40.808 40.800 0.013 0.000 0.688 35 L N 3.287 124.471 121.223 -0.066 0.000 1.961 35 L HA 0.173 4.513 4.340 0.000 0.000 0.210 35 L C 0.637 177.422 176.870 -0.141 0.000 1.072 35 L CA 1.902 56.646 54.840 -0.160 0.000 0.749 35 L CB 0.005 41.841 42.059 -0.371 0.000 0.889 35 L HN 0.482 nan 8.230 nan 0.000 0.432 36 I N 1.093 121.594 120.570 -0.115 0.000 2.359 36 I HA 0.210 4.380 4.170 0.000 0.000 0.284 36 I C -0.840 175.357 176.117 0.134 0.000 1.018 36 I CA -0.354 60.947 61.300 0.002 0.000 1.173 36 I CB 0.743 38.756 38.000 0.022 0.000 1.326 36 I HN 0.057 nan 8.210 nan 0.000 0.462 37 L N 7.696 128.967 121.223 0.081 0.000 2.360 37 L HA 0.563 4.903 4.340 0.000 0.000 0.271 37 L C -2.091 174.695 176.870 -0.140 0.000 1.057 37 L CA -2.042 52.811 54.840 0.021 0.000 0.803 37 L CB 0.410 42.463 42.059 -0.010 0.000 1.207 37 L HN 0.310 nan 8.230 nan 0.000 0.445 38 P HA -0.013 nan 4.420 nan 0.000 0.269 38 P C -0.060 177.064 177.300 -0.294 0.000 1.209 38 P CA -0.081 62.507 63.100 -0.853 0.000 0.776 38 P CB 0.370 31.543 31.700 -0.878 0.000 0.876 39 F N 0.174 120.057 119.950 -0.112 0.000 2.732 39 F HA 0.465 4.993 4.527 0.000 0.000 0.303 39 F C -0.185 175.697 175.800 0.136 0.000 1.110 39 F CA -0.692 57.320 58.000 0.019 0.000 1.355 39 F CB -0.139 38.891 39.000 0.050 0.000 1.081 39 F HN 0.161 nan 8.300 nan 0.000 0.565 40 Y N 0.594 120.636 120.300 -0.430 0.000 2.643 40 Y HA 0.391 4.941 4.550 0.000 0.000 0.347 40 Y C -1.813 173.967 175.900 -0.201 0.000 1.208 40 Y CA -1.957 55.970 58.100 -0.289 0.000 1.245 40 Y CB 1.026 39.297 38.460 -0.316 0.000 1.369 40 Y HN -0.042 nan 8.280 nan 0.000 0.487 41 K N 3.614 123.676 120.400 -0.565 0.000 2.640 41 K HA 0.775 5.095 4.320 0.000 0.000 0.245 41 K C -1.274 175.059 176.600 -0.445 0.000 0.962 41 K CA -0.499 55.601 56.287 -0.312 0.000 0.896 41 K CB 1.822 34.154 32.500 -0.280 0.000 1.147 41 K HN 0.577 nan 8.250 nan 0.000 0.445 42 A N 3.111 125.889 122.820 -0.070 0.000 2.880 42 A HA 0.661 4.981 4.320 0.000 0.000 0.328 42 A C 0.890 178.499 177.584 0.041 0.000 1.440 42 A CA 0.333 52.344 52.037 -0.043 0.000 1.068 42 A CB -0.666 18.462 19.000 0.213 0.000 1.163 42 A HN 0.898 nan 8.150 nan 0.000 0.510 43 G N 1.951 110.725 108.800 -0.044 0.000 2.523 43 G HA2 -0.288 3.673 3.960 0.000 0.000 0.271 43 G HA3 -0.288 3.673 3.960 0.000 0.000 0.271 43 G C 0.969 175.860 174.900 -0.016 0.000 1.146 43 G CA 0.339 45.432 45.100 -0.011 0.000 0.961 43 G HN 0.529 nan 8.290 nan 0.000 0.549 44 K N 0.353 120.756 120.400 0.004 0.000 2.365 44 K HA 0.239 4.559 4.320 0.000 0.000 0.197 44 K C 1.203 177.789 176.600 -0.025 0.000 1.042 44 K CA 0.808 57.090 56.287 -0.009 0.000 0.987 44 K CB 0.119 32.618 32.500 -0.001 0.000 0.779 44 K HN 0.447 nan 8.250 nan 0.000 0.484 45 V N 2.082 121.985 119.914 -0.020 0.000 2.498 45 V HA 0.142 4.262 4.120 0.000 0.000 0.279 45 V C 0.222 176.218 176.094 -0.164 0.000 1.048 45 V CA -0.413 61.816 62.300 -0.118 0.000 0.967 45 V CB 1.388 33.153 31.823 -0.097 0.000 0.988 45 V HN 0.000 nan 8.190 nan 0.000 0.473 46 S N 4.319 119.854 115.700 -0.275 0.000 2.502 46 S HA 0.755 5.225 4.470 0.000 0.000 0.304 46 S C -0.853 173.543 174.600 -0.341 0.000 1.097 46 S CA -0.387 57.701 58.200 -0.187 0.000 1.045 46 S CB 1.165 64.338 63.200 -0.044 0.000 1.019 46 S HN 0.454 nan 8.310 nan 0.000 0.481 47 F N 1.955 121.682 119.950 -0.372 0.000 2.443 47 F HA 0.595 5.122 4.527 0.000 0.000 0.335 47 F C -0.267 175.120 175.800 -0.689 0.000 1.104 47 F CA -0.692 57.052 58.000 -0.427 0.000 1.013 47 F CB 1.019 39.581 39.000 -0.730 0.000 1.136 47 F HN 0.504 nan 8.300 nan 0.000 0.470 48 Y N 0.798 121.165 120.300 0.112 0.000 2.570 48 Y HA 0.452 5.002 4.550 0.000 0.000 0.345 48 Y C -0.452 175.800 175.900 0.586 0.000 1.014 48 Y CA -1.031 57.250 58.100 0.302 0.000 1.063 48 Y CB 2.050 40.630 38.460 0.200 0.000 1.272 48 Y HN 0.417 nan 8.280 nan 0.000 0.477 49 Q N 1.244 121.469 119.800 0.708 0.000 2.356 49 Q HA 0.706 5.046 4.340 0.000 0.000 0.270 49 Q C -0.728 175.500 176.000 0.379 0.000 1.058 49 Q CA -0.425 55.675 55.803 0.496 0.000 0.802 49 Q CB 2.351 31.264 28.738 0.293 0.000 1.303 49 Q HN 1.010 nan 8.270 nan 0.000 0.444 50 G N 2.666 111.681 108.800 0.358 0.000 2.367 50 G HA2 0.057 4.017 3.960 0.000 0.000 0.272 50 G HA3 0.057 4.017 3.960 0.000 0.000 0.272 50 G C -1.768 173.321 174.900 0.315 0.000 1.271 50 G CA -0.713 44.559 45.100 0.286 0.000 0.893 50 G HN 0.550 nan 8.290 nan 0.000 0.485 51 D N -0.339 120.189 120.400 0.213 0.000 2.193 51 D HA 0.565 5.205 4.640 0.000 0.000 0.249 51 D C 1.348 177.643 176.300 -0.009 0.000 1.034 51 D CA -0.594 53.495 54.000 0.148 0.000 0.902 51 D CB 1.994 42.885 40.800 0.153 0.000 1.182 51 D HN 0.294 nan 8.370 nan 0.000 0.436 52 L N 2.833 123.987 121.223 -0.115 0.000 1.961 52 L HA -0.121 4.219 4.340 0.000 0.000 0.210 52 L C 1.657 178.340 176.870 -0.313 0.000 1.072 52 L CA 1.899 56.589 54.840 -0.250 0.000 0.749 52 L CB -0.784 41.133 42.059 -0.237 0.000 0.889 52 L HN 0.562 nan 8.230 nan 0.000 0.432 53 D N -0.813 119.441 120.400 -0.242 0.000 2.254 53 D HA -0.211 4.429 4.640 0.000 0.000 0.201 53 D C 1.722 177.940 176.300 -0.137 0.000 0.998 53 D CA 1.928 55.783 54.000 -0.241 0.000 0.885 53 D CB -0.880 39.985 40.800 0.109 0.000 0.915 53 D HN 0.363 nan 8.370 nan 0.000 0.460 54 V N -0.130 119.756 119.914 -0.046 0.000 3.354 54 V HA 0.066 4.186 4.120 0.000 0.000 0.258 54 V C 2.525 178.676 176.094 0.095 0.000 1.159 54 V CA 0.231 62.584 62.300 0.088 0.000 1.125 54 V CB -0.194 31.734 31.823 0.175 0.000 0.774 54 V HN 0.127 nan 8.190 nan 0.000 0.464 55 L N -0.526 120.641 121.223 -0.094 0.000 2.162 55 L HA 0.044 4.384 4.340 0.000 0.000 0.205 55 L C 2.266 178.993 176.870 -0.238 0.000 1.086 55 L CA 1.309 56.045 54.840 -0.175 0.000 0.778 55 L CB -0.248 41.596 42.059 -0.359 0.000 0.928 55 L HN 0.224 nan 8.230 nan 0.000 0.446 56 I N 0.161 120.530 120.570 -0.335 0.000 2.361 56 I HA -0.294 3.876 4.170 0.000 0.000 0.251 56 I C 2.133 178.115 176.117 -0.225 0.000 1.133 56 I CA 1.433 62.516 61.300 -0.360 0.000 1.413 56 I CB -0.305 37.352 38.000 -0.571 0.000 1.073 56 I HN 0.354 nan 8.210 nan 0.000 0.424 57 N N 0.536 119.123 118.700 -0.189 0.000 2.300 57 N HA -0.097 4.643 4.740 0.000 0.000 0.179 57 N C 1.394 176.704 175.510 -0.334 0.000 1.016 57 N CA 1.269 54.174 53.050 -0.243 0.000 0.876 57 N CB 0.061 38.357 38.487 -0.318 0.000 0.979 57 N HN 0.148 nan 8.380 nan 0.000 0.432 58 F N -0.619 119.277 119.950 -0.091 0.000 2.706 58 F HA 0.364 4.891 4.527 0.000 0.000 0.308 58 F C 1.191 176.932 175.800 -0.098 0.000 1.095 58 F CA -0.086 57.872 58.000 -0.070 0.000 1.244 58 F CB 0.484 39.457 39.000 -0.046 0.000 1.063 58 F HN 0.002 nan 8.300 nan 0.000 0.582 59 L N -0.955 120.265 121.223 -0.006 0.000 2.515 59 L HA 0.183 4.523 4.340 0.000 0.000 0.223 59 L C -0.018 176.803 176.870 -0.083 0.000 1.079 59 L CA 0.300 55.086 54.840 -0.090 0.000 0.857 59 L CB -0.247 41.662 42.059 -0.250 0.000 1.050 59 L HN 0.007 nan 8.230 nan 0.000 0.476 60 E N 1.057 121.201 120.200 -0.093 0.000 2.414 60 E HA -0.149 4.201 4.350 0.000 0.000 0.173 60 E C -2.310 174.251 176.600 -0.065 0.000 1.551 60 E CA -0.310 56.046 56.400 -0.073 0.000 0.661 60 E CB -0.984 28.686 29.700 -0.050 0.000 1.108 60 E HN 0.321 nan 8.360 nan 0.000 0.365 61 P HA 0.367 nan 4.420 nan 0.000 0.317 61 P C -0.100 177.185 177.300 -0.025 0.000 1.301 61 P CA -0.272 62.789 63.100 -0.065 0.000 0.799 61 P CB 1.149 32.783 31.700 -0.109 0.000 1.344 62 D N -1.846 118.545 120.400 -0.016 0.000 2.434 62 D HA 0.130 4.770 4.640 0.000 0.000 0.288 62 D C -0.140 176.156 176.300 -0.006 0.000 1.083 62 D CA 0.720 54.728 54.000 0.013 0.000 0.903 62 D CB 0.669 41.483 40.800 0.023 0.000 1.476 62 D HN 0.020 nan 8.370 nan 0.000 0.502 63 V N 2.511 122.412 119.914 -0.020 0.000 2.417 63 V HA 0.399 4.519 4.120 0.000 0.000 0.291 63 V C -0.577 175.491 176.094 -0.044 0.000 1.024 63 V CA -0.868 61.417 62.300 -0.025 0.000 0.861 63 V CB 2.319 34.131 31.823 -0.018 0.000 0.985 63 V HN -0.028 nan 8.190 nan 0.000 0.436 64 L N 6.657 127.849 121.223 -0.050 0.000 2.294 64 L HA 0.618 4.958 4.340 0.000 0.000 0.283 64 L C -0.112 176.734 176.870 -0.039 0.000 1.015 64 L CA 0.097 54.897 54.840 -0.067 0.000 0.831 64 L CB 1.480 43.480 42.059 -0.099 0.000 1.217 64 L HN 0.487 nan 8.230 nan 0.000 0.420 65 V N 4.429 124.343 119.914 0.000 0.000 3.003 65 V HA 0.428 4.549 4.120 0.000 0.000 0.305 65 V C 0.027 176.123 176.094 0.004 0.000 1.078 65 V CA -0.513 61.783 62.300 -0.006 0.000 1.083 65 V CB 1.445 33.276 31.823 0.013 0.000 1.039 65 V HN 0.929 nan 8.190 nan 0.000 0.481 66 N N 1.383 120.059 118.700 -0.040 0.000 2.425 66 N HA 0.513 5.253 4.740 0.000 0.000 0.289 66 N C -0.798 174.689 175.510 -0.038 0.000 1.074 66 N CA -0.207 52.819 53.050 -0.040 0.000 0.905 66 N CB 1.800 40.236 38.487 -0.085 0.000 1.586 66 N HN 0.918 nan 8.380 nan 0.000 0.490 67 A N 2.415 125.224 122.820 -0.017 0.000 2.437 67 A HA 0.722 5.042 4.320 0.000 0.000 0.303 67 A C 0.163 177.776 177.584 0.048 0.000 1.324 67 A CA 0.238 52.283 52.037 0.013 0.000 0.983 67 A CB -0.803 18.197 19.000 -0.001 0.000 1.142 67 A HN 0.865 nan 8.150 nan 0.000 0.541 68 A N 3.111 125.979 122.820 0.080 0.000 2.726 68 A HA 0.903 5.223 4.320 0.000 0.000 0.248 68 A C -0.017 177.657 177.584 0.149 0.000 1.249 68 A CA -0.420 51.683 52.037 0.110 0.000 0.846 68 A CB 0.865 19.955 19.000 0.149 0.000 1.391 68 A HN 0.877 nan 8.150 nan 0.000 0.497 69 N N -2.148 116.610 118.700 0.096 0.000 3.283 69 N HA 0.376 5.116 4.740 0.000 0.000 0.338 69 N C 0.898 176.430 175.510 0.037 0.000 1.517 69 N CA 0.087 53.208 53.050 0.119 0.000 0.733 69 N CB 0.408 38.985 38.487 0.150 0.000 1.797 69 N HN 0.697 nan 8.380 nan 0.000 0.637 70 G N -0.276 108.548 108.800 0.041 0.000 2.404 70 G HA2 -0.161 3.799 3.960 0.000 0.000 0.214 70 G HA3 -0.161 3.799 3.960 0.000 0.000 0.214 70 G C 0.543 175.458 174.900 0.026 0.000 1.189 70 G CA 0.644 45.761 45.100 0.028 0.000 0.789 70 G HN 0.684 nan 8.290 nan 0.000 0.533 71 D N 0.697 121.103 120.400 0.010 0.000 2.363 71 D HA 0.063 4.703 4.640 0.000 0.000 0.226 71 D C 1.265 177.535 176.300 -0.050 0.000 1.020 71 D CA 0.023 54.023 54.000 -0.000 0.000 0.892 71 D CB 0.246 41.044 40.800 -0.004 0.000 0.900 71 D HN 0.243 nan 8.370 nan 0.000 0.531 72 L N 0.283 121.443 121.223 -0.104 0.000 4.137 72 L HA -0.291 4.049 4.340 0.000 0.000 0.421 72 L C 0.288 176.788 176.870 -0.615 0.000 1.162 72 L CA 0.787 55.456 54.840 -0.286 0.000 0.978 72 L CB -1.115 40.895 42.059 -0.081 0.000 1.957 72 L HN 0.126 nan 8.230 nan 0.000 0.978 73 R N 0.138 120.413 120.500 -0.375 0.000 2.390 73 R HA 0.270 4.610 4.340 0.000 0.000 0.291 73 R C 0.290 176.391 176.300 -0.331 0.000 1.070 73 R CA -0.510 55.412 56.100 -0.297 0.000 1.014 73 R CB 0.648 30.885 30.300 -0.105 0.000 1.007 73 R HN 0.117 nan 8.270 nan 0.000 0.466 74 H N 2.389 121.469 119.070 0.017 0.000 2.375 74 H HA 0.127 4.684 4.556 0.000 0.000 0.230 74 H C -0.082 175.243 175.328 -0.005 0.000 1.511 74 H CA -0.307 55.743 56.048 0.004 0.000 1.215 74 H CB 0.190 29.960 29.762 0.013 0.000 1.580 74 H HN 0.283 nan 8.280 nan 0.000 0.537 75 V N -1.154 118.797 119.914 0.063 0.000 2.607 75 V HA 0.792 4.912 4.120 0.000 0.000 0.289 75 V C 0.859 176.961 176.094 0.014 0.000 1.053 75 V CA -0.118 62.202 62.300 0.034 0.000 0.996 75 V CB 1.158 32.984 31.823 0.005 0.000 0.995 75 V HN 0.690 nan 8.190 nan 0.000 0.476 76 G N 2.343 111.152 108.800 0.016 0.000 2.757 76 G HA2 0.341 4.302 3.960 0.000 0.000 0.686 76 G HA3 0.341 4.302 3.960 0.000 0.000 0.686 76 G C 0.615 175.508 174.900 -0.012 0.000 1.452 76 G CA -0.250 44.850 45.100 0.000 0.000 0.922 76 G HN 2.600 nan 8.290 nan 0.000 0.588 77 G N -0.108 108.692 108.800 0.000 0.000 2.627 77 G HA2 -0.155 3.805 3.960 0.000 0.000 0.400 77 G HA3 -0.155 3.805 3.960 0.000 0.000 0.400 77 G C 1.703 176.574 174.900 -0.049 0.000 1.334 77 G CA 2.372 47.460 45.100 -0.020 0.000 0.960 77 G HN 1.967 nan 8.290 nan 0.000 0.533 78 V N 1.265 121.142 119.914 -0.062 0.000 2.287 78 V HA -0.117 4.003 4.120 0.000 0.000 0.248 78 V C 3.453 179.528 176.094 -0.031 0.000 1.053 78 V CA 3.418 65.694 62.300 -0.040 0.000 1.027 78 V CB -1.413 30.397 31.823 -0.022 0.000 0.646 78 V HN 1.167 nan 8.190 nan 0.000 0.447 79 A N 0.175 122.984 122.820 -0.019 0.000 1.859 79 A HA -0.314 4.007 4.320 0.000 0.000 0.217 79 A C 2.438 180.007 177.584 -0.026 0.000 1.198 79 A CA 2.401 54.432 52.037 -0.010 0.000 0.629 79 A CB -0.729 18.354 19.000 0.138 0.000 0.830 79 A HN 0.448 nan 8.150 nan 0.000 0.446 80 R N -0.069 120.441 120.500 0.017 0.000 2.073 80 R HA -0.134 4.206 4.340 0.000 0.000 0.234 80 R C 2.330 178.634 176.300 0.007 0.000 1.134 80 R CA 1.861 57.977 56.100 0.026 0.000 0.952 80 R CB -0.938 29.387 30.300 0.041 0.000 0.850 80 R HN 0.433 nan 8.270 nan 0.000 0.433 81 A N 1.790 124.604 122.820 -0.010 0.000 1.894 81 A HA -0.257 4.063 4.320 0.000 0.000 0.220 81 A C 2.401 179.991 177.584 0.010 0.000 1.237 81 A CA 2.286 54.314 52.037 -0.014 0.000 0.660 81 A CB -0.927 18.030 19.000 -0.072 0.000 0.835 81 A HN 0.435 nan 8.150 nan 0.000 0.461 82 I N -0.739 119.813 120.570 -0.031 0.000 2.118 82 I HA -0.301 3.869 4.170 0.000 0.000 0.241 82 I C 2.381 178.525 176.117 0.045 0.000 1.070 82 I CA 1.845 63.134 61.300 -0.018 0.000 1.327 82 I CB -0.588 37.363 38.000 -0.082 0.000 1.034 82 I HN 0.403 nan 8.210 nan 0.000 0.405 83 D N 0.915 121.297 120.400 -0.029 0.000 2.182 83 D HA -0.187 4.453 4.640 0.000 0.000 0.193 83 D C 2.230 178.558 176.300 0.047 0.000 0.999 83 D CA 1.817 55.808 54.000 -0.015 0.000 0.850 83 D CB -0.397 40.392 40.800 -0.019 0.000 0.994 83 D HN 0.047 nan 8.370 nan 0.000 0.450 84 V N 0.261 120.207 119.914 0.053 0.000 2.353 84 V HA -0.309 3.811 4.120 0.000 0.000 0.260 84 V C 2.356 178.501 176.094 0.086 0.000 1.091 84 V CA 2.194 64.531 62.300 0.061 0.000 1.088 84 V CB -0.719 31.147 31.823 0.071 0.000 0.672 84 V HN 0.290 nan 8.190 nan 0.000 0.455 85 F N 1.642 121.570 119.950 -0.037 0.000 2.234 85 F HA -0.086 4.441 4.527 0.000 0.000 0.296 85 F C 2.342 178.119 175.800 -0.038 0.000 1.089 85 F CA 1.599 59.575 58.000 -0.041 0.000 1.343 85 F CB -0.352 38.614 39.000 -0.056 0.000 1.040 85 F HN 0.261 nan 8.300 nan 0.000 0.498 86 T N -1.805 112.796 114.554 0.078 0.000 3.380 86 T HA 0.253 4.603 4.350 0.000 0.000 0.250 86 T C 1.407 176.062 174.700 -0.075 0.000 1.082 86 T CA 0.245 62.315 62.100 -0.050 0.000 0.968 86 T CB -1.117 67.779 68.868 0.047 0.000 1.027 86 T HN 0.594 nan 8.240 nan 0.000 0.575 87 G N 0.812 109.563 108.800 -0.082 0.000 2.421 87 G HA2 0.063 4.023 3.960 0.000 0.000 0.300 87 G HA3 0.063 4.023 3.960 0.000 0.000 0.300 87 G C 1.067 175.956 174.900 -0.018 0.000 0.974 87 G CA 0.253 45.321 45.100 -0.053 0.000 1.062 87 G HN 1.810 nan 8.290 nan 0.000 0.514 88 G N -1.256 107.547 108.800 0.005 0.000 2.176 88 G HA2 -0.275 3.686 3.960 0.000 0.000 0.232 88 G HA3 -0.275 3.686 3.960 0.000 0.000 0.232 88 G C 1.083 176.000 174.900 0.030 0.000 0.986 88 G CA 1.064 46.177 45.100 0.022 0.000 0.643 88 G HN 0.904 nan 8.290 nan 0.000 0.522 89 K N -0.364 120.048 120.400 0.020 0.000 2.217 89 K HA 0.302 4.622 4.320 0.000 0.000 0.202 89 K C 2.394 179.027 176.600 0.054 0.000 1.051 89 K CA 1.027 57.329 56.287 0.026 0.000 0.952 89 K CB -0.023 32.484 32.500 0.010 0.000 0.736 89 K HN 0.386 nan 8.250 nan 0.000 0.453 90 L N 1.238 122.494 121.223 0.055 0.000 1.970 90 L HA -0.242 4.098 4.340 0.000 0.000 0.212 90 L C 2.146 179.104 176.870 0.146 0.000 1.071 90 L CA 1.930 56.816 54.840 0.077 0.000 0.751 90 L CB -0.785 41.237 42.059 -0.062 0.000 0.889 90 L HN 0.080 nan 8.230 nan 0.000 0.432 91 T N -0.416 114.220 114.554 0.136 0.000 2.665 91 T HA -0.275 4.075 4.350 0.000 0.000 0.268 91 T C 1.927 176.716 174.700 0.148 0.000 1.035 91 T CA 1.947 64.169 62.100 0.204 0.000 1.151 91 T CB -0.212 68.758 68.868 0.170 0.000 0.862 91 T HN 0.292 nan 8.240 nan 0.000 0.438 92 K N 0.270 120.725 120.400 0.091 0.000 2.034 92 K HA -0.142 4.178 4.320 0.000 0.000 0.214 92 K C 2.609 179.240 176.600 0.050 0.000 1.051 92 K CA 1.226 57.547 56.287 0.056 0.000 0.931 92 K CB -0.072 32.444 32.500 0.028 0.000 0.715 92 K HN 0.045 nan 8.250 nan 0.000 0.446 93 R N 0.439 120.964 120.500 0.041 0.000 2.105 93 R HA -0.055 4.285 4.340 0.000 0.000 0.239 93 R C 2.396 178.684 176.300 -0.019 0.000 1.135 93 R CA 1.116 57.172 56.100 -0.073 0.000 0.967 93 R CB -0.760 29.455 30.300 -0.142 0.000 0.861 93 R HN 0.160 nan 8.270 nan 0.000 0.442 94 S N 0.911 116.760 115.700 0.248 0.000 2.344 94 S HA -0.117 4.354 4.470 0.000 0.000 0.217 94 S C 1.834 176.574 174.600 0.233 0.000 1.033 94 S CA 1.290 59.707 58.200 0.362 0.000 1.017 94 S CB -0.128 63.303 63.200 0.386 0.000 0.941 94 S HN 0.232 nan 8.310 nan 0.000 0.430 95 K N 1.067 121.559 120.400 0.154 0.000 2.127 95 K HA -0.167 4.153 4.320 0.000 0.000 0.208 95 K C 2.150 178.802 176.600 0.086 0.000 1.047 95 K CA 1.494 57.844 56.287 0.105 0.000 0.927 95 K CB -0.102 32.441 32.500 0.071 0.000 0.716 95 K HN 0.408 nan 8.250 nan 0.000 0.450 96 E N -0.799 119.441 120.200 0.067 0.000 2.047 96 E HA -0.225 4.125 4.350 0.000 0.000 0.191 96 E C 1.790 178.419 176.600 0.048 0.000 0.987 96 E CA 1.176 57.593 56.400 0.028 0.000 0.799 96 E CB -0.235 29.453 29.700 -0.019 0.000 0.752 96 E HN 0.348 nan 8.360 nan 0.000 0.449 97 Y N 1.426 121.693 120.300 -0.055 0.000 2.283 97 Y HA -0.252 4.298 4.550 0.000 0.000 0.285 97 Y C 1.764 177.683 175.900 0.032 0.000 1.176 97 Y CA 1.337 59.427 58.100 -0.016 0.000 1.229 97 Y CB -0.121 38.414 38.460 0.124 0.000 0.975 97 Y HN -0.005 nan 8.280 nan 0.000 0.537 98 L N -0.331 120.913 121.223 0.034 0.000 2.209 98 L HA -0.117 4.223 4.340 0.000 0.000 0.207 98 L C 2.190 178.997 176.870 -0.104 0.000 1.094 98 L CA 0.930 55.739 54.840 -0.051 0.000 0.790 98 L CB -0.335 41.781 42.059 0.095 0.000 0.932 98 L HN 0.101 nan 8.230 nan 0.000 0.447 99 K N -0.667 119.694 120.400 -0.064 0.000 2.360 99 K HA -0.139 4.181 4.320 0.000 0.000 0.201 99 K C 1.846 178.386 176.600 -0.099 0.000 1.046 99 K CA 1.471 57.720 56.287 -0.064 0.000 0.940 99 K CB -0.149 32.328 32.500 -0.038 0.000 0.748 99 K HN 0.170 nan 8.250 nan 0.000 0.465 100 S N -0.592 115.010 115.700 -0.163 0.000 2.632 100 S HA 0.182 4.652 4.470 0.000 0.000 0.237 100 S C -0.156 174.311 174.600 -0.223 0.000 1.037 100 S CA -0.543 57.560 58.200 -0.160 0.000 1.009 100 S CB 0.544 63.664 63.200 -0.133 0.000 0.974 100 S HN 0.105 nan 8.310 nan 0.000 0.544 101 S N 0.542 116.027 115.700 -0.359 0.000 2.615 101 S HA 0.380 4.850 4.470 0.000 0.000 0.269 101 S C -1.679 172.674 174.600 -0.410 0.000 1.161 101 S CA -0.894 57.026 58.200 -0.466 0.000 0.817 101 S CB 1.675 64.457 63.200 -0.696 0.000 1.131 101 S HN 0.402 nan 8.310 nan 0.000 0.467 102 K N 1.210 121.501 120.400 -0.181 0.000 2.205 102 K HA 0.671 4.991 4.320 0.000 0.000 0.279 102 K C 0.128 176.791 176.600 0.105 0.000 1.027 102 K CA -0.474 55.803 56.287 -0.017 0.000 0.932 102 K CB 0.834 33.351 32.500 0.027 0.000 1.032 102 K HN 0.733 nan 8.250 nan 0.000 0.466 103 A N 4.533 127.407 122.820 0.091 0.000 2.406 103 A HA 0.244 4.564 4.320 0.000 0.000 0.243 103 A C 0.030 177.693 177.584 0.132 0.000 1.082 103 A CA -0.291 51.834 52.037 0.147 0.000 0.786 103 A CB 0.049 19.100 19.000 0.086 0.000 1.029 103 A HN 0.788 nan 8.150 nan 0.000 0.495 104 I N 0.808 121.449 120.570 0.119 0.000 2.396 104 I HA 0.445 4.615 4.170 0.000 0.000 0.292 104 I C 0.650 176.781 176.117 0.022 0.000 0.999 104 I CA -0.056 61.282 61.300 0.063 0.000 1.310 104 I CB 1.620 39.633 38.000 0.020 0.000 1.404 104 I HN 0.650 nan 8.210 nan 0.000 0.496 105 A N 8.068 130.892 122.820 0.007 0.000 2.260 105 A HA 0.651 4.971 4.320 0.000 0.000 0.314 105 A C -2.458 175.104 177.584 -0.037 0.000 1.257 105 A CA -1.752 50.278 52.037 -0.011 0.000 0.871 105 A CB 0.139 19.137 19.000 -0.004 0.000 1.166 105 A HN 0.392 nan 8.150 nan 0.000 0.522 106 P HA 0.102 nan 4.420 nan 0.000 0.261 106 P C 1.149 178.404 177.300 -0.076 0.000 1.158 106 P CA 2.314 65.356 63.100 -0.097 0.000 0.758 106 P CB 0.437 32.056 31.700 -0.135 0.000 0.763 107 G N 1.748 110.500 108.800 -0.081 0.000 2.194 107 G HA2 -0.213 3.747 3.960 0.000 0.000 0.236 107 G HA3 -0.213 3.747 3.960 0.000 0.000 0.236 107 G C 0.135 175.006 174.900 -0.049 0.000 0.987 107 G CA -0.190 44.873 45.100 -0.060 0.000 0.635 107 G HN 0.589 nan 8.290 nan 0.000 0.520 108 N N 0.049 118.720 118.700 -0.049 0.000 2.402 108 N HA 0.823 5.563 4.740 0.000 0.000 0.294 108 N C -0.279 175.196 175.510 -0.058 0.000 1.203 108 N CA 0.227 53.253 53.050 -0.040 0.000 0.838 108 N CB 1.948 40.425 38.487 -0.017 0.000 1.306 108 N HN 0.850 nan 8.380 nan 0.000 0.510 109 A N 0.413 123.198 122.820 -0.059 0.000 2.549 109 A HA 0.716 5.036 4.320 0.000 0.000 0.297 109 A C -1.507 176.025 177.584 -0.087 0.000 1.061 109 A CA -0.492 51.492 52.037 -0.088 0.000 0.690 109 A CB 1.105 20.047 19.000 -0.098 0.000 1.287 109 A HN 0.368 nan 8.150 nan 0.000 0.402 110 V N 1.700 121.523 119.914 -0.151 0.000 2.680 110 V HA 0.543 4.663 4.120 0.000 0.000 0.309 110 V C -0.870 175.105 176.094 -0.198 0.000 1.052 110 V CA -0.577 61.636 62.300 -0.145 0.000 0.908 110 V CB 1.764 33.481 31.823 -0.177 0.000 1.001 110 V HN 0.832 nan 8.190 nan 0.000 0.431 111 L N 4.516 125.710 121.223 -0.048 0.000 2.272 111 L HA 0.573 4.913 4.340 0.000 0.000 0.289 111 L C -0.901 176.109 176.870 0.233 0.000 1.032 111 L CA 0.076 54.917 54.840 0.001 0.000 0.810 111 L CB 0.704 42.777 42.059 0.023 0.000 1.205 111 L HN 0.417 nan 8.230 nan 0.000 0.422 112 F N 3.961 123.872 119.950 -0.064 0.000 2.405 112 F HA 0.279 4.806 4.527 0.000 0.000 0.358 112 F C 0.901 176.680 175.800 -0.034 0.000 1.151 112 F CA -0.908 57.064 58.000 -0.046 0.000 1.161 112 F CB -0.134 38.836 39.000 -0.050 0.000 1.245 112 F HN 0.446 nan 8.300 nan 0.000 0.545 113 E N 3.089 123.374 120.200 0.141 0.000 2.415 113 E HA -0.106 4.244 4.350 0.000 0.000 0.260 113 E C 0.460 177.078 176.600 0.030 0.000 1.016 113 E CA 0.253 56.685 56.400 0.052 0.000 0.924 113 E CB 0.199 29.910 29.700 0.020 0.000 0.961 113 E HN 0.470 nan 8.360 nan 0.000 0.459 114 N N 1.841 120.546 118.700 0.009 0.000 2.747 114 N HA -0.190 4.550 4.740 0.000 0.000 0.249 114 N C 0.729 176.247 175.510 0.012 0.000 1.107 114 N CA 0.669 53.711 53.050 -0.013 0.000 0.707 114 N CB -1.427 37.033 38.487 -0.046 0.000 1.054 114 N HN 0.280 nan 8.380 nan 0.000 0.555 115 V N -0.941 119.001 119.914 0.048 0.000 2.363 115 V HA -0.212 3.908 4.120 0.000 0.000 0.254 115 V C 1.498 177.612 176.094 0.034 0.000 1.074 115 V CA 1.862 64.194 62.300 0.054 0.000 1.069 115 V CB -0.211 31.672 31.823 0.100 0.000 0.659 115 V HN 0.356 nan 8.190 nan 0.000 0.455 116 L N -1.007 120.239 121.223 0.039 0.000 2.301 116 L HA 0.500 4.840 4.340 0.000 0.000 0.264 116 L C -0.104 176.787 176.870 0.036 0.000 1.016 116 L CA -1.040 53.819 54.840 0.031 0.000 0.821 116 L CB 1.659 43.744 42.059 0.043 0.000 1.346 116 L HN -0.096 nan 8.230 nan 0.000 0.429 117 E N 0.478 120.704 120.200 0.043 0.000 2.585 117 E HA -0.072 4.278 4.350 0.000 0.000 0.252 117 E C -0.126 176.571 176.600 0.162 0.000 0.981 117 E CA 0.843 57.294 56.400 0.084 0.000 0.943 117 E CB -0.193 29.567 29.700 0.099 0.000 0.923 117 E HN 0.526 nan 8.360 nan 0.000 0.486 118 H N 0.626 119.699 119.070 0.004 0.000 3.179 118 H HA -0.238 4.318 4.556 0.000 0.000 0.250 118 H C -0.796 174.535 175.328 0.006 0.000 1.142 118 H CA 1.034 57.084 56.048 0.003 0.000 1.165 118 H CB -1.296 28.463 29.762 -0.004 0.000 1.253 118 H HN 0.280 nan 8.280 nan 0.000 0.325 119 L N 0.930 122.199 121.223 0.077 0.000 2.342 119 L HA 0.586 4.926 4.340 0.000 0.000 0.276 119 L C -0.440 176.449 176.870 0.031 0.000 0.997 119 L CA -0.093 54.779 54.840 0.054 0.000 0.838 119 L CB 1.724 43.835 42.059 0.088 0.000 1.224 119 L HN 0.081 nan 8.230 nan 0.000 0.416 120 S N 3.207 118.915 115.700 0.013 0.000 2.472 120 S HA 0.772 5.242 4.470 0.000 0.000 0.303 120 S C -0.726 173.877 174.600 0.005 0.000 1.099 120 S CA -0.521 57.690 58.200 0.018 0.000 1.077 120 S CB 1.900 65.103 63.200 0.004 0.000 1.031 120 S HN 0.364 nan 8.310 nan 0.000 0.487 121 V N 3.742 123.665 119.914 0.014 0.000 2.513 121 V HA 0.480 4.600 4.120 0.000 0.000 0.299 121 V C -0.716 175.307 176.094 -0.118 0.000 1.035 121 V CA -0.749 61.521 62.300 -0.050 0.000 0.889 121 V CB 1.567 33.353 31.823 -0.061 0.000 0.988 121 V HN 0.677 nan 8.190 nan 0.000 0.440 122 L N 5.917 127.062 121.223 -0.131 0.000 2.295 122 L HA 0.512 4.852 4.340 0.000 0.000 0.281 122 L C 0.010 176.759 176.870 -0.201 0.000 1.018 122 L CA -0.081 54.665 54.840 -0.157 0.000 0.841 122 L CB 0.861 42.865 42.059 -0.091 0.000 1.218 122 L HN 0.586 nan 8.230 nan 0.000 0.424 123 N N 4.991 123.499 118.700 -0.320 0.000 2.411 123 N HA 0.399 5.139 4.740 0.000 0.000 0.259 123 N C -0.459 174.943 175.510 -0.181 0.000 1.103 123 N CA -0.101 52.792 53.050 -0.261 0.000 0.954 123 N CB 1.511 39.775 38.487 -0.371 0.000 1.085 123 N HN 0.693 nan 8.380 nan 0.000 0.485 124 A N 2.429 125.179 122.820 -0.117 0.000 2.305 124 A HA 0.494 4.814 4.320 0.000 0.000 0.322 124 A C -0.073 177.473 177.584 -0.063 0.000 1.187 124 A CA -0.649 51.325 52.037 -0.104 0.000 0.825 124 A CB 0.935 19.862 19.000 -0.122 0.000 1.164 124 A HN 0.419 nan 8.150 nan 0.000 0.498 125 V N 2.955 122.830 119.914 -0.065 0.000 2.334 125 V HA 0.551 4.671 4.120 0.000 0.000 0.281 125 V C 0.982 177.025 176.094 -0.085 0.000 1.016 125 V CA -0.060 62.217 62.300 -0.037 0.000 0.832 125 V CB 1.082 32.884 31.823 -0.034 0.000 0.999 125 V HN 1.121 nan 8.190 nan 0.000 0.439 126 G N 6.218 114.972 108.800 -0.077 0.000 2.528 126 G HA2 0.624 4.584 3.960 0.000 0.000 0.289 126 G HA3 0.624 4.584 3.960 0.000 0.000 0.289 126 G C -2.628 172.068 174.900 -0.340 0.000 1.192 126 G CA -1.248 43.760 45.100 -0.153 0.000 0.921 126 G HN 0.529 nan 8.290 nan 0.000 0.512 127 P HA 0.239 nan 4.420 nan 0.000 0.276 127 P C -0.346 176.631 177.300 -0.539 0.000 1.244 127 P CA -0.511 62.386 63.100 -0.339 0.000 0.801 127 P CB 1.487 33.082 31.700 -0.175 0.000 1.006 128 R N 1.091 121.291 120.500 -0.501 0.000 2.553 128 R HA 0.227 4.567 4.340 0.000 0.000 0.263 128 R C 0.376 176.590 176.300 -0.143 0.000 1.066 128 R CA -0.689 55.159 56.100 -0.420 0.000 1.135 128 R CB 0.275 30.418 30.300 -0.263 0.000 1.148 128 R HN 0.402 nan 8.270 nan 0.000 0.558 129 N N 0.097 118.786 118.700 -0.017 0.000 2.452 129 N HA 0.094 4.834 4.740 0.000 0.000 0.266 129 N C 0.198 175.703 175.510 -0.008 0.000 1.209 129 N CA 1.558 54.610 53.050 0.003 0.000 0.929 129 N CB 0.716 39.228 38.487 0.041 0.000 1.063 129 N HN 0.760 nan 8.380 nan 0.000 0.472 130 G N 2.069 110.859 108.800 -0.015 0.000 2.143 130 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 130 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 130 G C -0.233 174.652 174.900 -0.025 0.000 0.981 130 G CA 0.174 45.266 45.100 -0.014 0.000 0.665 130 G HN 0.661 nan 8.290 nan 0.000 0.528 131 D N 0.547 120.921 120.400 -0.044 0.000 2.372 131 D HA 0.572 5.212 4.640 0.000 0.000 0.243 131 D C 1.017 177.295 176.300 -0.037 0.000 1.297 131 D CA 0.833 54.803 54.000 -0.050 0.000 0.958 131 D CB 0.764 41.515 40.800 -0.082 0.000 1.114 131 D HN 0.602 nan 8.370 nan 0.000 0.496 132 S N -1.282 114.398 115.700 -0.033 0.000 2.634 132 S HA 0.613 5.083 4.470 0.000 0.000 0.296 132 S C 0.151 174.738 174.600 -0.022 0.000 1.104 132 S CA -1.037 57.149 58.200 -0.024 0.000 0.920 132 S CB 2.538 65.728 63.200 -0.015 0.000 1.111 132 S HN 0.606 nan 8.310 nan 0.000 0.493 133 R N -0.220 120.272 120.500 -0.014 0.000 3.776 133 R HA -0.150 4.190 4.340 0.000 0.000 0.312 133 R C 0.556 176.848 176.300 -0.013 0.000 1.181 133 R CA 0.596 56.690 56.100 -0.010 0.000 0.836 133 R CB -2.297 27.996 30.300 -0.010 0.000 1.324 133 R HN 0.608 nan 8.270 nan 0.000 0.501 134 V N -0.161 119.743 119.914 -0.017 0.000 2.428 134 V HA -0.333 3.788 4.120 0.000 0.000 0.255 134 V C 2.332 178.424 176.094 -0.003 0.000 1.080 134 V CA 2.564 64.851 62.300 -0.022 0.000 1.083 134 V CB -0.396 31.417 31.823 -0.017 0.000 0.665 134 V HN 0.472 nan 8.190 nan 0.000 0.461 135 E N 0.011 120.215 120.200 0.008 0.000 2.014 135 E HA -0.106 4.244 4.350 0.000 0.000 0.190 135 E C 2.381 178.999 176.600 0.031 0.000 0.980 135 E CA 1.031 57.445 56.400 0.024 0.000 0.807 135 E CB -0.467 29.246 29.700 0.022 0.000 0.770 135 E HN 0.551 nan 8.360 nan 0.000 0.451 136 G N 1.755 110.566 108.800 0.020 0.000 2.513 136 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 136 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 136 G C 1.526 176.436 174.900 0.017 0.000 1.160 136 G CA 1.224 46.336 45.100 0.020 0.000 0.767 136 G HN 0.201 nan 8.290 nan 0.000 0.571 137 K N -0.502 119.898 120.400 -0.000 0.000 2.044 137 K HA -0.070 4.250 4.320 0.000 0.000 0.210 137 K C 2.460 179.052 176.600 -0.013 0.000 1.049 137 K CA 1.194 57.470 56.287 -0.018 0.000 0.927 137 K CB -0.378 32.096 32.500 -0.043 0.000 0.713 137 K HN 0.257 nan 8.250 nan 0.000 0.443 138 L N 0.968 122.198 121.223 0.011 0.000 2.056 138 L HA -0.160 4.180 4.340 0.000 0.000 0.207 138 L C 2.319 179.258 176.870 0.116 0.000 1.078 138 L CA 1.529 56.390 54.840 0.035 0.000 0.749 138 L CB -0.407 41.706 42.059 0.091 0.000 0.901 138 L HN 0.229 nan 8.230 nan 0.000 0.433 139 c N -0.564 118.121 118.600 0.142 0.000 2.432 139 c HA -0.104 4.467 4.570 0.000 0.000 0.280 139 c C 2.674 176.851 174.090 0.145 0.000 1.353 139 c CA 0.776 57.219 56.329 0.191 0.000 1.766 139 c CB -1.275 41.298 42.510 0.105 0.000 1.924 139 c HN 0.599 nan 8.230 nan 0.000 0.509 140 N N 0.762 119.504 118.700 0.069 0.000 2.216 140 N HA -0.083 4.658 4.740 0.000 0.000 0.183 140 N C 1.671 177.186 175.510 0.009 0.000 1.017 140 N CA 1.204 54.275 53.050 0.035 0.000 0.861 140 N CB -0.049 38.444 38.487 0.010 0.000 0.986 140 N HN 0.318 nan 8.380 nan 0.000 0.428 141 V N 0.654 120.542 119.914 -0.044 0.000 2.307 141 V HA -0.219 3.901 4.120 0.000 0.000 0.245 141 V C 1.775 177.779 176.094 -0.151 0.000 1.045 141 V CA 1.347 63.569 62.300 -0.130 0.000 1.024 141 V CB -0.895 30.792 31.823 -0.226 0.000 0.651 141 V HN 0.230 nan 8.190 nan 0.000 0.449 142 Y N 0.680 120.979 120.300 -0.001 0.000 2.241 142 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 142 Y C 2.521 178.423 175.900 0.005 0.000 1.166 142 Y CA 1.929 60.032 58.100 0.004 0.000 1.203 142 Y CB -0.471 37.995 38.460 0.010 0.000 0.977 142 Y HN 0.204 nan 8.280 nan 0.000 0.529 143 K N -0.125 120.353 120.400 0.130 0.000 2.097 143 K HA -0.112 4.208 4.320 0.000 0.000 0.205 143 K C 2.230 178.860 176.600 0.050 0.000 1.050 143 K CA 0.983 57.320 56.287 0.082 0.000 0.938 143 K CB -0.166 32.370 32.500 0.059 0.000 0.718 143 K HN 0.258 nan 8.250 nan 0.000 0.442 144 A N 1.411 124.246 122.820 0.025 0.000 1.874 144 A HA -0.042 4.278 4.320 0.000 0.000 0.214 144 A C 1.988 179.576 177.584 0.006 0.000 1.189 144 A CA 0.893 52.933 52.037 0.006 0.000 0.615 144 A CB -0.505 18.485 19.000 -0.016 0.000 0.830 144 A HN 0.281 nan 8.150 nan 0.000 0.443 145 I N 0.217 120.787 120.570 0.000 0.000 2.227 145 I HA -0.422 3.749 4.170 0.000 0.000 0.250 145 I C 2.939 179.079 176.117 0.039 0.000 1.087 145 I CA 1.261 62.571 61.300 0.016 0.000 1.352 145 I CB -0.656 37.366 38.000 0.037 0.000 1.043 145 I HN 0.421 nan 8.210 nan 0.000 0.425 146 A N 1.113 123.965 122.820 0.055 0.000 1.859 146 A HA -0.321 3.999 4.320 0.000 0.000 0.218 146 A C 2.264 179.865 177.584 0.029 0.000 1.209 146 A CA 2.430 54.495 52.037 0.047 0.000 0.639 146 A CB -0.773 18.256 19.000 0.048 0.000 0.835 146 A HN 0.329 nan 8.150 nan 0.000 0.450 147 K N -0.976 119.437 120.400 0.023 0.000 2.362 147 K HA -0.099 4.221 4.320 0.000 0.000 0.202 147 K C 0.706 177.313 176.600 0.013 0.000 1.045 147 K CA 0.710 57.007 56.287 0.017 0.000 0.936 147 K CB -0.706 31.803 32.500 0.014 0.000 0.747 147 K HN 0.675 nan 8.250 nan 0.000 0.467 148 C N 1.035 120.341 119.300 0.010 0.000 2.641 148 C HA 0.183 4.643 4.460 0.000 0.000 0.318 148 C C 0.241 175.234 174.990 0.006 0.000 1.490 148 C CA -1.076 57.946 59.018 0.006 0.000 2.260 148 C CB 0.251 27.991 27.740 0.001 0.000 2.103 148 C HN 0.332 nan 8.230 nan 0.000 0.641 149 D N -0.226 120.176 120.400 0.003 0.000 2.375 149 D HA 0.540 5.180 4.640 0.000 0.000 0.247 149 D C 0.472 176.775 176.300 0.006 0.000 1.061 149 D CA 1.019 55.022 54.000 0.005 0.000 0.834 149 D CB 1.471 42.273 40.800 0.004 0.000 1.247 149 D HN 1.057 nan 8.370 nan 0.000 0.489 150 G N 2.147 110.952 108.800 0.008 0.000 2.584 150 G HA2 -0.234 3.727 3.960 0.000 0.000 0.229 150 G HA3 -0.234 3.727 3.960 0.000 0.000 0.229 150 G C -0.213 174.689 174.900 0.002 0.000 1.320 150 G CA -0.662 44.444 45.100 0.010 0.000 0.891 150 G HN 0.551 nan 8.290 nan 0.000 0.573 151 K N 0.370 120.770 120.400 -0.001 0.000 2.249 151 K HA 0.536 4.856 4.320 0.000 0.000 0.280 151 K C 0.399 176.985 176.600 -0.023 0.000 1.033 151 K CA -0.283 55.995 56.287 -0.014 0.000 0.946 151 K CB 0.099 32.586 32.500 -0.022 0.000 1.005 151 K HN 0.422 nan 8.250 nan 0.000 0.469 152 I N 4.330 124.885 120.570 -0.025 0.000 2.493 152 I HA 0.336 4.506 4.170 0.000 0.000 0.298 152 I C -0.867 175.226 176.117 -0.040 0.000 0.998 152 I CA -1.318 59.966 61.300 -0.026 0.000 1.137 152 I CB 1.551 39.548 38.000 -0.005 0.000 1.310 152 I HN 0.409 nan 8.210 nan 0.000 0.445 153 L N 4.685 125.880 121.223 -0.046 0.000 2.372 153 L HA 0.604 4.944 4.340 0.000 0.000 0.274 153 L C -0.595 176.325 176.870 0.083 0.000 0.988 153 L CA 0.258 55.067 54.840 -0.052 0.000 0.833 153 L CB 1.724 43.657 42.059 -0.210 0.000 1.236 153 L HN 0.724 nan 8.230 nan 0.000 0.410 154 T N 6.178 120.865 114.554 0.221 0.000 2.900 154 T HA 0.768 5.118 4.350 0.000 0.000 0.295 154 T C -2.919 171.966 174.700 0.309 0.000 1.044 154 T CA -1.692 60.575 62.100 0.279 0.000 0.995 154 T CB 1.976 70.930 68.868 0.143 0.000 1.072 154 T HN 0.487 nan 8.240 nan 0.000 0.473 155 P HA 0.385 nan 4.420 nan 0.000 0.282 155 P C -0.601 176.637 177.300 -0.104 0.000 1.287 155 P CA -0.692 62.116 63.100 -0.486 0.000 0.792 155 P CB 0.817 32.172 31.700 -0.574 0.000 1.163 156 L N 1.010 122.190 121.223 -0.072 0.000 2.315 156 L HA 0.184 4.524 4.340 0.000 0.000 0.283 156 L C 0.767 177.680 176.870 0.072 0.000 1.089 156 L CA -0.757 54.145 54.840 0.102 0.000 0.833 156 L CB -0.099 42.015 42.059 0.090 0.000 1.170 156 L HN 0.204 nan 8.230 nan 0.000 0.442 157 I N 2.974 123.597 120.570 0.088 0.000 2.648 157 I HA -0.068 4.103 4.170 0.000 0.000 0.284 157 I C 1.455 177.616 176.117 0.074 0.000 1.153 157 I CA 0.819 62.112 61.300 -0.011 0.000 1.426 157 I CB 1.032 38.905 38.000 -0.211 0.000 1.381 157 I HN 0.842 nan 8.210 nan 0.000 0.571 158 S N 2.765 118.552 115.700 0.145 0.000 2.488 158 S HA -0.128 4.343 4.470 0.000 0.000 0.258 158 S C 1.297 176.026 174.600 0.214 0.000 1.281 158 S CA 0.910 59.274 58.200 0.274 0.000 1.334 158 S CB -0.791 62.483 63.200 0.124 0.000 1.647 158 S HN 0.492 nan 8.310 nan 0.000 0.635 159 V N 0.796 120.777 119.914 0.111 0.000 2.591 159 V HA 0.093 4.214 4.120 0.000 0.000 0.249 159 V C 2.185 178.303 176.094 0.040 0.000 1.053 159 V CA 2.055 64.395 62.300 0.066 0.000 1.068 159 V CB -0.758 31.087 31.823 0.037 0.000 0.689 159 V HN 0.643 nan 8.190 nan 0.000 0.462 160 G N -0.311 108.492 108.800 0.006 0.000 3.107 160 G HA2 0.031 3.991 3.960 0.000 0.000 0.155 160 G HA3 0.031 3.991 3.960 0.000 0.000 0.155 160 G C 1.236 176.112 174.900 -0.041 0.000 1.875 160 G CA 0.337 45.423 45.100 -0.023 0.000 1.004 160 G HN 0.256 nan 8.290 nan 0.000 0.480 161 I N -0.050 120.450 120.570 -0.117 0.000 2.188 161 I HA -0.327 3.844 4.170 0.000 0.000 0.246 161 I C 2.539 178.599 176.117 -0.096 0.000 1.033 161 I CA 1.587 62.790 61.300 -0.161 0.000 1.307 161 I CB -0.373 37.438 38.000 -0.316 0.000 1.005 161 I HN 0.143 nan 8.210 nan 0.000 0.421 162 F N 1.178 121.126 119.950 -0.002 0.000 2.494 162 F HA -0.103 4.424 4.527 0.000 0.000 0.298 162 F C 1.061 176.859 175.800 -0.003 0.000 1.106 162 F CA 0.360 58.357 58.000 -0.005 0.000 1.452 162 F CB -1.194 37.800 39.000 -0.010 0.000 1.085 162 F HN 0.060 nan 8.300 nan 0.000 0.569 163 K N 0.070 120.572 120.400 0.169 0.000 4.856 163 K HA -0.118 4.202 4.320 0.000 0.000 0.306 163 K C -1.139 175.513 176.600 0.088 0.000 0.895 163 K CA -0.023 56.322 56.287 0.096 0.000 0.963 163 K CB -1.465 31.077 32.500 0.071 0.000 1.737 163 K HN 0.016 nan 8.250 nan 0.000 0.424 164 V N 1.548 121.511 119.914 0.081 0.000 2.735 164 V HA 0.252 4.372 4.120 0.000 0.000 0.310 164 V C 0.419 176.535 176.094 0.037 0.000 1.061 164 V CA -1.007 61.327 62.300 0.057 0.000 0.913 164 V CB 1.949 33.812 31.823 0.066 0.000 1.005 164 V HN 0.393 nan 8.190 nan 0.000 0.428 165 K N 2.020 122.434 120.400 0.023 0.000 2.484 165 K HA 0.120 4.441 4.320 0.000 0.000 0.280 165 K C 1.069 177.668 176.600 -0.002 0.000 1.013 165 K CA 0.034 56.327 56.287 0.010 0.000 1.029 165 K CB 0.535 33.040 32.500 0.007 0.000 0.902 165 K HN 0.700 nan 8.250 nan 0.000 0.481 166 L N 3.700 124.913 121.223 -0.016 0.000 2.012 166 L HA -0.233 4.107 4.340 0.000 0.000 0.210 166 L C 1.452 178.260 176.870 -0.103 0.000 1.073 166 L CA 1.665 56.480 54.840 -0.042 0.000 0.748 166 L CB -0.091 41.938 42.059 -0.049 0.000 0.891 166 L HN 0.766 nan 8.230 nan 0.000 0.431 167 E N -0.625 119.509 120.200 -0.110 0.000 2.233 167 E HA -0.230 4.120 4.350 0.000 0.000 0.199 167 E C 1.971 178.495 176.600 -0.126 0.000 1.004 167 E CA 1.550 57.852 56.400 -0.162 0.000 0.819 167 E CB -0.272 29.432 29.700 0.007 0.000 0.738 167 E HN 0.434 nan 8.360 nan 0.000 0.478 168 V N -0.329 119.552 119.914 -0.054 0.000 2.407 168 V HA -0.196 3.924 4.120 0.000 0.000 0.245 168 V C 2.257 178.338 176.094 -0.022 0.000 1.041 168 V CA 1.676 63.965 62.300 -0.019 0.000 1.040 168 V CB -0.568 31.261 31.823 0.010 0.000 0.671 168 V HN 0.264 nan 8.190 nan 0.000 0.455 169 S N 0.048 115.743 115.700 -0.009 0.000 2.335 169 S HA -0.179 4.291 4.470 0.000 0.000 0.216 169 S C 2.017 176.566 174.600 -0.084 0.000 1.032 169 S CA 1.845 60.079 58.200 0.057 0.000 1.000 169 S CB -0.456 62.810 63.200 0.109 0.000 0.928 169 S HN 0.383 nan 8.310 nan 0.000 0.434 170 L N 2.100 123.227 121.223 -0.161 0.000 2.054 170 L HA -0.215 4.125 4.340 0.000 0.000 0.220 170 L C 2.404 179.102 176.870 -0.286 0.000 1.081 170 L CA 2.492 57.157 54.840 -0.291 0.000 0.780 170 L CB -1.274 40.454 42.059 -0.551 0.000 0.893 170 L HN 0.386 nan 8.230 nan 0.000 0.438 171 Q N -0.814 118.858 119.800 -0.213 0.000 1.935 171 Q HA -0.264 4.076 4.340 0.000 0.000 0.212 171 Q C 2.428 178.380 176.000 -0.079 0.000 1.008 171 Q CA 2.817 58.573 55.803 -0.079 0.000 0.868 171 Q CB -1.248 27.483 28.738 -0.011 0.000 0.946 171 Q HN 0.676 nan 8.270 nan 0.000 0.418 172 c N -0.150 118.409 118.600 -0.069 0.000 2.336 172 c HA -0.256 4.314 4.570 0.000 0.000 0.272 172 c C 2.733 176.668 174.090 -0.258 0.000 1.160 172 c CA 1.420 57.707 56.329 -0.070 0.000 1.783 172 c CB -1.476 41.064 42.510 0.051 0.000 2.050 172 c HN 0.718 nan 8.230 nan 0.000 0.443 173 L N -0.320 120.505 121.223 -0.665 0.000 2.012 173 L HA -0.177 4.163 4.340 0.000 0.000 0.210 173 L C 2.449 179.123 176.870 -0.326 0.000 1.073 173 L CA 1.773 56.025 54.840 -0.981 0.000 0.748 173 L CB -0.429 40.927 42.059 -1.172 0.000 0.891 173 L HN 0.406 nan 8.230 nan 0.000 0.431 174 L N 0.220 121.346 121.223 -0.162 0.000 1.961 174 L HA -0.298 4.042 4.340 0.000 0.000 0.210 174 L C 2.752 179.632 176.870 0.017 0.000 1.072 174 L CA 2.067 56.913 54.840 0.011 0.000 0.749 174 L CB -0.638 41.479 42.059 0.096 0.000 0.889 174 L HN 0.314 nan 8.230 nan 0.000 0.432 175 K N -0.860 119.545 120.400 0.010 0.000 2.097 175 K HA -0.271 4.049 4.320 0.000 0.000 0.214 175 K C 1.851 178.463 176.600 0.020 0.000 1.052 175 K CA 2.455 58.756 56.287 0.023 0.000 0.932 175 K CB -0.189 32.320 32.500 0.015 0.000 0.716 175 K HN 0.308 nan 8.250 nan 0.000 0.455 176 T N 0.053 114.609 114.554 0.004 0.000 2.781 176 T HA 0.023 4.373 4.350 0.000 0.000 0.252 176 T C 0.633 175.354 174.700 0.035 0.000 1.039 176 T CA 0.816 62.934 62.100 0.030 0.000 1.147 176 T CB 0.174 69.079 68.868 0.061 0.000 0.865 176 T HN -0.027 nan 8.240 nan 0.000 0.423 177 V N 3.394 123.324 119.914 0.026 0.000 1.956 177 V HA 0.038 4.158 4.120 0.000 0.000 0.248 177 V C 1.639 177.752 176.094 0.031 0.000 1.615 177 V CA 0.403 62.724 62.300 0.035 0.000 1.558 177 V CB -1.194 30.651 31.823 0.036 0.000 1.529 177 V HN 0.551 nan 8.190 nan 0.000 0.505 178 T N 1.872 116.446 114.554 0.033 0.000 2.529 178 T HA -0.184 4.166 4.350 0.000 0.000 0.261 178 T C 0.824 175.542 174.700 0.031 0.000 1.110 178 T CA 1.847 63.968 62.100 0.035 0.000 1.192 178 T CB -0.038 68.849 68.868 0.032 0.000 0.864 178 T HN 0.701 nan 8.240 nan 0.000 0.407 179 D N 0.570 120.985 120.400 0.026 0.000 2.454 179 D HA 0.560 5.200 4.640 0.000 0.000 0.247 179 D C -0.509 175.801 176.300 0.017 0.000 1.129 179 D CA -0.483 53.530 54.000 0.020 0.000 0.877 179 D CB 0.448 41.259 40.800 0.018 0.000 1.082 179 D HN 0.211 nan 8.370 nan 0.000 0.537 180 R N 2.334 122.842 120.500 0.013 0.000 3.112 180 R HA 0.179 4.519 4.340 0.000 0.000 0.271 180 R C -1.763 174.539 176.300 0.003 0.000 1.008 180 R CA -0.682 55.424 56.100 0.009 0.000 0.903 180 R CB 0.685 30.993 30.300 0.013 0.000 1.267 180 R HN 0.201 nan 8.270 nan 0.000 0.514 181 D N 2.479 122.878 120.400 -0.001 0.000 2.302 181 D HA 0.453 5.093 4.640 0.000 0.000 0.248 181 D C -0.684 175.607 176.300 -0.014 0.000 1.094 181 D CA 0.064 54.058 54.000 -0.009 0.000 0.897 181 D CB 1.626 42.422 40.800 -0.006 0.000 1.200 181 D HN 0.303 nan 8.370 nan 0.000 0.429 182 L N 1.644 122.848 121.223 -0.031 0.000 2.556 182 L HA 0.389 4.729 4.340 0.000 0.000 0.257 182 L C -1.912 174.915 176.870 -0.071 0.000 0.955 182 L CA -0.544 54.271 54.840 -0.041 0.000 0.850 182 L CB 2.187 44.223 42.059 -0.038 0.000 1.398 182 L HN 0.128 nan 8.230 nan 0.000 0.412 183 N N 2.797 121.469 118.700 -0.047 0.000 2.483 183 N HA 0.656 5.396 4.740 0.000 0.000 0.267 183 N C -1.237 174.280 175.510 0.011 0.000 0.998 183 N CA -0.403 52.638 53.050 -0.015 0.000 0.918 183 N CB 2.245 40.699 38.487 -0.057 0.000 1.215 183 N HN 0.362 nan 8.380 nan 0.000 0.500 184 V N 2.639 122.519 119.914 -0.058 0.000 2.713 184 V HA 0.646 4.766 4.120 0.000 0.000 0.307 184 V C -0.326 175.980 176.094 0.354 0.000 1.052 184 V CA -0.665 61.657 62.300 0.036 0.000 0.967 184 V CB 0.673 32.313 31.823 -0.304 0.000 1.019 184 V HN 0.627 nan 8.190 nan 0.000 0.459 185 F N 2.876 122.905 119.950 0.131 0.000 2.626 185 F HA 0.951 5.478 4.527 0.000 0.000 0.311 185 F C -0.920 175.016 175.800 0.226 0.000 1.088 185 F CA -1.104 57.025 58.000 0.214 0.000 0.949 185 F CB 2.036 41.113 39.000 0.129 0.000 1.322 185 F HN 0.383 nan 8.300 nan 0.000 0.461 186 V N -0.051 120.021 119.914 0.262 0.000 3.012 186 V HA 0.390 4.510 4.120 0.000 0.000 0.307 186 V C -0.769 175.517 176.094 0.320 0.000 1.166 186 V CA -0.679 61.710 62.300 0.147 0.000 0.974 186 V CB 1.099 33.043 31.823 0.201 0.000 1.040 186 V HN 1.055 nan 8.190 nan 0.000 0.428 187 Y N 3.120 123.471 120.300 0.085 0.000 2.117 187 Y HA 0.101 4.651 4.550 0.000 0.000 0.277 187 Y C 1.948 177.888 175.900 0.067 0.000 1.104 187 Y CA 1.777 59.937 58.100 0.100 0.000 1.089 187 Y CB -0.390 38.104 38.460 0.057 0.000 0.999 187 Y HN 0.941 nan 8.280 nan 0.000 0.480 188 T N -0.647 113.929 114.554 0.037 0.000 2.898 188 T HA 0.053 4.404 4.350 0.000 0.000 0.301 188 T C 0.557 175.231 174.700 -0.044 0.000 1.049 188 T CA 0.028 62.076 62.100 -0.087 0.000 1.095 188 T CB 0.847 69.658 68.868 -0.095 0.000 0.976 188 T HN 0.181 nan 8.240 nan 0.000 0.539 189 D N 0.650 121.007 120.400 -0.071 0.000 2.144 189 D HA -0.142 4.498 4.640 0.000 0.000 0.199 189 D C 2.094 178.332 176.300 -0.103 0.000 0.984 189 D CA 1.297 55.241 54.000 -0.094 0.000 0.834 189 D CB -0.363 40.385 40.800 -0.086 0.000 0.955 189 D HN 0.761 nan 8.370 nan 0.000 0.465 190 Q N 1.527 121.279 119.800 -0.080 0.000 2.084 190 Q HA -0.345 3.996 4.340 0.000 0.000 0.215 190 Q C 1.717 177.676 176.000 -0.068 0.000 1.020 190 Q CA 2.232 57.994 55.803 -0.068 0.000 0.887 190 Q CB -0.511 28.192 28.738 -0.059 0.000 0.975 190 Q HN 0.453 nan 8.270 nan 0.000 0.413 191 E N -0.394 119.774 120.200 -0.054 0.000 2.031 191 E HA -0.192 4.158 4.350 0.000 0.000 0.193 191 E C 2.143 178.696 176.600 -0.079 0.000 0.994 191 E CA 1.021 57.399 56.400 -0.037 0.000 0.800 191 E CB -0.284 29.423 29.700 0.012 0.000 0.752 191 E HN 0.420 nan 8.360 nan 0.000 0.447 192 R N 0.706 121.118 120.500 -0.146 0.000 2.119 192 R HA -0.217 4.123 4.340 0.000 0.000 0.246 192 R C 2.151 178.239 176.300 -0.353 0.000 1.146 192 R CA 1.757 57.621 56.100 -0.394 0.000 0.962 192 R CB -0.371 29.550 30.300 -0.631 0.000 0.863 192 R HN 0.087 nan 8.270 nan 0.000 0.442 193 V N 0.526 120.306 119.914 -0.225 0.000 2.287 193 V HA -0.268 3.853 4.120 0.000 0.000 0.248 193 V C 2.323 178.356 176.094 -0.101 0.000 1.053 193 V CA 2.434 64.642 62.300 -0.153 0.000 1.027 193 V CB -0.896 30.864 31.823 -0.105 0.000 0.646 193 V HN 0.492 nan 8.190 nan 0.000 0.447 194 T N 0.550 115.055 114.554 -0.082 0.000 2.652 194 T HA -0.205 4.145 4.350 0.000 0.000 0.267 194 T C 1.839 176.505 174.700 -0.056 0.000 1.039 194 T CA 2.099 64.166 62.100 -0.054 0.000 1.153 194 T CB -0.415 68.422 68.868 -0.050 0.000 0.863 194 T HN 0.345 nan 8.240 nan 0.000 0.428 195 I N 1.089 121.612 120.570 -0.079 0.000 2.113 195 I HA -0.253 3.917 4.170 0.000 0.000 0.242 195 I C 2.768 178.864 176.117 -0.035 0.000 1.064 195 I CA 1.672 62.904 61.300 -0.112 0.000 1.320 195 I CB -0.425 37.568 38.000 -0.012 0.000 1.028 195 I HN 0.323 nan 8.210 nan 0.000 0.406 196 E N 0.508 120.694 120.200 -0.024 0.000 2.058 196 E HA -0.225 4.125 4.350 0.000 0.000 0.194 196 E C 1.974 178.568 176.600 -0.010 0.000 0.997 196 E CA 1.409 57.793 56.400 -0.027 0.000 0.801 196 E CB -0.258 29.407 29.700 -0.059 0.000 0.746 196 E HN 0.539 nan 8.360 nan 0.000 0.450 197 N N 0.206 118.897 118.700 -0.016 0.000 2.018 197 N HA -0.217 4.523 4.740 0.000 0.000 0.196 197 N C 1.887 177.402 175.510 0.010 0.000 1.043 197 N CA 1.266 54.312 53.050 -0.008 0.000 0.856 197 N CB -0.357 38.122 38.487 -0.014 0.000 1.042 197 N HN 0.066 nan 8.380 nan 0.000 0.423 198 F N 1.376 121.219 119.950 -0.179 0.000 2.063 198 F HA -0.281 4.247 4.527 0.000 0.000 0.298 198 F C 1.881 177.508 175.800 -0.288 0.000 1.105 198 F CA 1.639 59.481 58.000 -0.262 0.000 1.215 198 F CB -0.414 38.358 39.000 -0.381 0.000 0.972 198 F HN -0.022 nan 8.300 nan 0.000 0.483 199 F N 0.373 120.344 119.950 0.036 0.000 2.365 199 F HA -0.111 4.416 4.527 0.000 0.000 0.300 199 F C 1.680 177.389 175.800 -0.152 0.000 1.090 199 F CA 0.709 58.623 58.000 -0.142 0.000 1.408 199 F CB -0.831 37.934 39.000 -0.391 0.000 1.060 199 F HN 0.004 nan 8.300 nan 0.000 0.534 200 N N -0.665 118.052 118.700 0.029 0.000 2.849 200 N HA 0.298 5.038 4.740 0.000 0.000 0.307 200 N C 0.788 176.274 175.510 -0.040 0.000 1.370 200 N CA 0.304 53.361 53.050 0.012 0.000 0.790 200 N CB -0.718 37.778 38.487 0.015 0.000 1.117 200 N HN 0.033 nan 8.380 nan 0.000 0.495 201 G N 0.000 108.783 108.800 -0.028 0.000 5.446 201 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925