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 1ulc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLYHLFVNNQ VKLQNDFKPE SVAAIRSSAF NSKGGTTVFN FLSAGENILL DATA SEQUENCE HISIRPGENV IVFNSRLKNG AWGPEERIPY AEKFRPPNPS ITVIDHGDRF DATA SEQUENCE QIRFDYGTSI YYNKRIKENA AAIAYNAENS LFSSPVTVDV HGLLPPLPPA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.084 176.300 -0.360 0.000 1.140 1 M CA 0.000 55.138 55.300 -0.270 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 L N 6.022 126.974 121.223 -0.451 0.000 2.275 2 L HA 0.768 5.108 4.340 0.000 0.000 0.288 2 L C -1.951 174.556 176.870 -0.604 0.000 1.046 2 L CA 0.218 54.818 54.840 -0.400 0.000 0.805 2 L CB 0.592 42.464 42.059 -0.312 0.000 1.193 2 L HN 0.691 nan 8.230 nan 0.000 0.426 3 Y N 2.927 123.086 120.300 -0.236 0.000 2.499 3 Y HA 0.482 5.032 4.550 0.000 0.000 0.347 3 Y C -0.590 175.169 175.900 -0.236 0.000 0.987 3 Y CA -0.627 57.352 58.100 -0.202 0.000 1.044 3 Y CB 1.680 40.083 38.460 -0.095 0.000 1.245 3 Y HN 0.556 nan 8.280 nan 0.000 0.461 4 H N 2.480 121.618 119.070 0.114 0.000 2.718 4 H HA 0.345 4.901 4.556 0.000 0.000 0.295 4 H C -1.194 174.100 175.328 -0.058 0.000 1.051 4 H CA -0.799 55.206 56.048 -0.071 0.000 1.260 4 H CB 1.207 30.883 29.762 -0.144 0.000 1.403 4 H HN 0.378 nan 8.280 nan 0.000 0.488 5 L N 5.145 126.399 121.223 0.051 0.000 2.302 5 L HA 0.291 4.631 4.340 0.000 0.000 0.285 5 L C -1.186 175.797 176.870 0.189 0.000 1.090 5 L CA -0.146 54.775 54.840 0.134 0.000 0.866 5 L CB -0.764 41.344 42.059 0.082 0.000 1.244 5 L HN 0.354 nan 8.230 nan 0.000 0.435 6 F N 3.372 123.470 119.950 0.247 0.000 2.450 6 F HA 0.215 4.742 4.527 0.000 0.000 0.339 6 F C 0.845 176.781 175.800 0.227 0.000 1.146 6 F CA 0.076 58.213 58.000 0.229 0.000 1.267 6 F CB 0.647 39.713 39.000 0.110 0.000 1.178 6 F HN 0.205 nan 8.300 nan 0.000 0.585 7 V N 4.054 124.072 119.914 0.174 0.000 2.999 7 V HA -0.030 4.090 4.120 0.000 0.000 0.307 7 V C 0.540 176.492 176.094 -0.237 0.000 1.084 7 V CA -0.404 61.590 62.300 -0.510 0.000 1.155 7 V CB 0.215 31.668 31.823 -0.618 0.000 0.975 7 V HN 0.895 nan 8.190 nan 0.000 0.490 8 N N 3.490 121.991 118.700 -0.331 0.000 2.710 8 N HA -0.192 4.548 4.740 0.000 0.000 0.249 8 N C -0.234 175.247 175.510 -0.048 0.000 1.059 8 N CA 1.346 54.302 53.050 -0.156 0.000 0.720 8 N CB -1.049 37.354 38.487 -0.139 0.000 0.983 8 N HN 0.837 nan 8.380 nan 0.000 0.544 9 N N 0.074 118.783 118.700 0.015 0.000 3.418 9 N HA 0.410 5.150 4.740 0.000 0.000 0.316 9 N C -1.086 174.484 175.510 0.101 0.000 1.601 9 N CA -0.119 52.974 53.050 0.070 0.000 0.805 9 N CB 1.231 39.795 38.487 0.130 0.000 1.873 9 N HN 0.268 nan 8.380 nan 0.000 0.615 10 Q N -1.080 118.783 119.800 0.104 0.000 2.737 10 Q HA 0.630 4.970 4.340 0.000 0.000 0.307 10 Q C -1.582 174.458 176.000 0.067 0.000 0.905 10 Q CA -1.002 54.844 55.803 0.073 0.000 0.753 10 Q CB 1.693 30.446 28.738 0.025 0.000 1.463 10 Q HN 0.241 nan 8.270 nan 0.000 0.455 11 V N -1.729 118.180 119.914 -0.009 0.000 2.623 11 V HA 0.698 4.819 4.120 0.000 0.000 0.304 11 V C -0.995 175.039 176.094 -0.099 0.000 1.054 11 V CA -0.896 61.390 62.300 -0.023 0.000 0.882 11 V CB 1.443 33.226 31.823 -0.065 0.000 1.002 11 V HN 0.772 nan 8.190 nan 0.000 0.424 12 K N 5.006 125.395 120.400 -0.018 0.000 2.316 12 K HA 0.514 4.834 4.320 0.000 0.000 0.289 12 K C -0.449 176.143 176.600 -0.013 0.000 1.070 12 K CA -0.244 56.036 56.287 -0.012 0.000 0.928 12 K CB 0.251 32.773 32.500 0.037 0.000 1.039 12 K HN 0.835 nan 8.250 nan 0.000 0.480 13 L N 4.200 125.374 121.223 -0.081 0.000 2.426 13 L HA 0.068 4.408 4.340 0.000 0.000 0.271 13 L C 1.410 178.359 176.870 0.131 0.000 1.169 13 L CA -0.294 54.520 54.840 -0.044 0.000 0.836 13 L CB 0.786 42.810 42.059 -0.059 0.000 1.112 13 L HN 0.745 nan 8.230 nan 0.000 0.465 14 Q N 2.077 122.031 119.800 0.257 0.000 2.224 14 Q HA -0.046 4.294 4.340 0.000 0.000 0.203 14 Q C -0.479 175.595 176.000 0.124 0.000 0.970 14 Q CA 1.482 57.391 55.803 0.177 0.000 0.865 14 Q CB 0.238 29.076 28.738 0.165 0.000 0.922 14 Q HN 0.713 nan 8.270 nan 0.000 0.445 15 N N -0.341 118.441 118.700 0.137 0.000 2.396 15 N HA 0.202 4.942 4.740 0.000 0.000 0.275 15 N C -1.960 173.627 175.510 0.128 0.000 1.218 15 N CA -0.783 52.332 53.050 0.108 0.000 0.812 15 N CB 1.470 40.011 38.487 0.090 0.000 1.592 15 N HN -0.108 nan 8.380 nan 0.000 0.480 16 D N 0.607 121.074 120.400 0.112 0.000 2.472 16 D HA -0.032 4.609 4.640 0.000 0.000 0.237 16 D C -0.695 175.718 176.300 0.188 0.000 1.141 16 D CA 0.517 54.603 54.000 0.144 0.000 0.875 16 D CB 0.288 41.153 40.800 0.108 0.000 1.192 16 D HN 0.277 nan 8.370 nan 0.000 0.450 17 F N 3.249 123.264 119.950 0.108 0.000 2.405 17 F HA 0.147 4.674 4.527 0.000 0.000 0.358 17 F C 0.746 176.624 175.800 0.131 0.000 1.151 17 F CA -0.311 57.776 58.000 0.143 0.000 1.161 17 F CB 0.017 39.158 39.000 0.235 0.000 1.245 17 F HN 0.182 nan 8.300 nan 0.000 0.545 18 K N 5.320 125.623 120.400 -0.161 0.000 2.261 18 K HA 0.697 5.017 4.320 0.000 0.000 0.242 18 K C -3.082 173.370 176.600 -0.246 0.000 1.083 18 K CA -2.492 53.725 56.287 -0.118 0.000 0.880 18 K CB 0.714 33.185 32.500 -0.048 0.000 1.353 18 K HN 0.102 nan 8.250 nan 0.000 0.486 19 P HA -0.073 nan 4.420 nan 0.000 0.263 19 P C -0.572 176.611 177.300 -0.195 0.000 1.175 19 P CA 0.844 63.829 63.100 -0.192 0.000 0.761 19 P CB 0.263 31.890 31.700 -0.122 0.000 0.794 20 E N -1.186 118.878 120.200 -0.228 0.000 4.209 20 E HA -0.132 4.218 4.350 0.000 0.000 0.398 20 E C -0.067 176.393 176.600 -0.233 0.000 0.551 20 E CA 0.841 57.128 56.400 -0.187 0.000 1.443 20 E CB -1.900 27.734 29.700 -0.111 0.000 1.896 20 E HN 0.428 nan 8.360 nan 0.000 0.371 21 S N 0.664 116.135 115.700 -0.381 0.000 2.564 21 S HA 0.381 4.851 4.470 0.000 0.000 0.278 21 S C 0.243 174.587 174.600 -0.426 0.000 1.333 21 S CA -0.109 57.790 58.200 -0.502 0.000 1.048 21 S CB 1.534 64.129 63.200 -1.007 0.000 0.900 21 S HN 0.126 nan 8.310 nan 0.000 0.505 22 V N 2.300 122.186 119.914 -0.048 0.000 2.588 22 V HA 0.708 4.828 4.120 0.000 0.000 0.304 22 V C -0.184 176.180 176.094 0.451 0.000 1.042 22 V CA -0.819 61.589 62.300 0.180 0.000 0.877 22 V CB 1.643 33.516 31.823 0.083 0.000 0.996 22 V HN 0.932 nan 8.190 nan 0.000 0.425 23 A N 3.774 126.889 122.820 0.491 0.000 2.273 23 A HA 0.855 5.175 4.320 0.000 0.000 0.315 23 A C 0.108 177.779 177.584 0.144 0.000 1.256 23 A CA -0.323 51.918 52.037 0.339 0.000 0.851 23 A CB 1.020 20.166 19.000 0.242 0.000 1.172 23 A HN 1.298 nan 8.150 nan 0.000 0.508 24 A N 4.019 126.909 122.820 0.116 0.000 2.341 24 A HA 0.622 4.942 4.320 0.000 0.000 0.326 24 A C -0.242 177.308 177.584 -0.057 0.000 1.402 24 A CA -0.253 51.803 52.037 0.031 0.000 0.957 24 A CB -0.354 18.699 19.000 0.089 0.000 1.151 24 A HN 0.742 nan 8.150 nan 0.000 0.533 25 I N 2.768 123.247 120.570 -0.152 0.000 2.331 25 I HA 0.393 4.563 4.170 0.000 0.000 0.292 25 I C 0.301 176.273 176.117 -0.241 0.000 0.998 25 I CA -0.162 60.982 61.300 -0.259 0.000 1.267 25 I CB 1.123 38.828 38.000 -0.492 0.000 1.386 25 I HN 0.629 nan 8.210 nan 0.000 0.476 26 R N 3.829 124.211 120.500 -0.197 0.000 2.621 26 R HA 0.495 4.835 4.340 0.000 0.000 0.284 26 R C -1.044 175.169 176.300 -0.146 0.000 0.998 26 R CA -0.657 55.346 56.100 -0.162 0.000 0.895 26 R CB 2.496 32.744 30.300 -0.086 0.000 1.195 26 R HN 0.575 nan 8.270 nan 0.000 0.450 27 S N 0.113 115.726 115.700 -0.144 0.000 2.501 27 S HA 0.179 4.649 4.470 0.000 0.000 0.301 27 S C 0.806 175.423 174.600 0.028 0.000 1.096 27 S CA -0.640 57.536 58.200 -0.041 0.000 1.063 27 S CB 1.323 64.526 63.200 0.004 0.000 1.042 27 S HN 0.669 nan 8.310 nan 0.000 0.494 28 S N 2.562 118.294 115.700 0.053 0.000 2.593 28 S HA 0.581 5.051 4.470 0.000 0.000 0.217 28 S C 0.401 175.057 174.600 0.095 0.000 0.966 28 S CA 0.047 58.280 58.200 0.055 0.000 0.914 28 S CB -0.275 62.943 63.200 0.030 0.000 0.776 28 S HN 1.114 nan 8.310 nan 0.000 0.523 29 A N 0.658 123.571 122.820 0.155 0.000 2.601 29 A HA 0.700 5.020 4.320 0.000 0.000 0.291 29 A C -1.970 175.820 177.584 0.344 0.000 1.075 29 A CA -0.734 51.421 52.037 0.197 0.000 0.671 29 A CB 0.830 19.911 19.000 0.135 0.000 1.277 29 A HN 0.422 nan 8.150 nan 0.000 0.417 30 F N 1.995 122.017 119.950 0.120 0.000 2.553 30 F HA 0.510 5.037 4.527 0.000 0.000 0.335 30 F C -1.087 174.737 175.800 0.040 0.000 1.148 30 F CA -1.499 56.572 58.000 0.119 0.000 0.963 30 F CB 1.656 40.738 39.000 0.136 0.000 1.217 30 F HN 0.456 nan 8.300 nan 0.000 0.441 31 N N 4.836 123.265 118.700 -0.452 0.000 2.558 31 N HA 0.079 4.819 4.740 0.000 0.000 0.233 31 N C 1.041 176.076 175.510 -0.793 0.000 1.038 31 N CA 0.306 53.067 53.050 -0.481 0.000 0.934 31 N CB 1.419 39.742 38.487 -0.274 0.000 1.175 31 N HN 0.701 nan 8.380 nan 0.000 0.512 32 S N 2.176 117.385 115.700 -0.820 0.000 2.372 32 S HA -0.200 4.270 4.470 0.000 0.000 0.227 32 S C 1.307 175.703 174.600 -0.339 0.000 1.044 32 S CA 0.960 58.782 58.200 -0.631 0.000 1.050 32 S CB -0.113 62.917 63.200 -0.283 0.000 0.901 32 S HN 0.318 nan 8.310 nan 0.000 0.447 33 K N 2.614 122.860 120.400 -0.256 0.000 2.569 33 K HA 0.248 4.568 4.320 0.000 0.000 0.193 33 K C 1.001 177.482 176.600 -0.198 0.000 1.026 33 K CA 0.326 56.507 56.287 -0.177 0.000 1.093 33 K CB -1.187 31.234 32.500 -0.132 0.000 0.849 33 K HN 0.498 nan 8.250 nan 0.000 0.509 34 G N 0.280 108.917 108.800 -0.272 0.000 2.594 34 G HA2 0.332 4.292 3.960 0.000 0.000 0.243 34 G HA3 0.332 4.292 3.960 0.000 0.000 0.243 34 G C 0.545 175.298 174.900 -0.245 0.000 1.229 34 G CA -0.121 44.816 45.100 -0.272 0.000 0.843 34 G HN 0.225 nan 8.290 nan 0.000 0.578 35 G N -0.884 107.778 108.800 -0.229 0.000 2.773 35 G HA2 0.463 4.423 3.960 0.000 0.000 0.186 35 G HA3 0.463 4.423 3.960 0.000 0.000 0.186 35 G C -0.033 174.718 174.900 -0.249 0.000 1.411 35 G CA -0.280 44.693 45.100 -0.212 0.000 1.054 35 G HN 0.658 nan 8.290 nan 0.000 0.579 36 T N 1.166 115.592 114.554 -0.213 0.000 2.779 36 T HA 0.465 4.815 4.350 0.000 0.000 0.296 36 T C -0.184 174.391 174.700 -0.209 0.000 0.938 36 T CA 0.378 62.349 62.100 -0.215 0.000 1.119 36 T CB 0.547 69.313 68.868 -0.170 0.000 0.891 36 T HN 0.349 nan 8.240 nan 0.000 0.526 37 T N 3.542 117.963 114.554 -0.221 0.000 2.797 37 T HA 0.554 4.904 4.350 0.000 0.000 0.279 37 T C -0.316 174.284 174.700 -0.165 0.000 0.991 37 T CA -0.588 61.394 62.100 -0.197 0.000 0.979 37 T CB 1.362 70.109 68.868 -0.201 0.000 0.943 37 T HN 0.291 nan 8.240 nan 0.000 0.444 38 V N 3.729 123.516 119.914 -0.212 0.000 2.604 38 V HA 0.588 4.708 4.120 0.000 0.000 0.305 38 V C -1.108 174.822 176.094 -0.274 0.000 1.043 38 V CA -0.845 61.332 62.300 -0.206 0.000 0.888 38 V CB 1.547 33.297 31.823 -0.122 0.000 0.995 38 V HN 0.849 nan 8.190 nan 0.000 0.429 39 F N 3.536 123.493 119.950 0.011 0.000 2.493 39 F HA 0.577 5.104 4.527 0.000 0.000 0.329 39 F C 0.331 176.133 175.800 0.004 0.000 1.126 39 F CA -0.534 57.480 58.000 0.023 0.000 0.937 39 F CB 1.917 40.927 39.000 0.016 0.000 1.146 39 F HN 0.395 nan 8.300 nan 0.000 0.442 40 N N 2.977 121.783 118.700 0.177 0.000 2.269 40 N HA 0.395 5.135 4.740 0.000 0.000 0.304 40 N C -1.536 173.971 175.510 -0.005 0.000 1.072 40 N CA -0.552 52.604 53.050 0.176 0.000 0.802 40 N CB 2.007 40.622 38.487 0.214 0.000 1.348 40 N HN 0.314 nan 8.380 nan 0.000 0.484 41 F N 1.937 121.869 119.950 -0.030 0.000 2.332 41 F HA 0.440 4.967 4.527 0.000 0.000 0.368 41 F C 0.244 176.042 175.800 -0.004 0.000 1.110 41 F CA -0.557 57.380 58.000 -0.104 0.000 1.087 41 F CB 0.630 39.482 39.000 -0.246 0.000 1.235 41 F HN 0.111 nan 8.300 nan 0.000 0.470 42 L N 2.859 124.134 121.223 0.087 0.000 2.334 42 L HA 0.584 4.924 4.340 0.000 0.000 0.275 42 L C 0.449 177.381 176.870 0.104 0.000 1.036 42 L CA -0.818 54.077 54.840 0.093 0.000 0.807 42 L CB 1.670 43.757 42.059 0.047 0.000 1.231 42 L HN 0.562 nan 8.230 nan 0.000 0.438 43 S N 1.045 116.808 115.700 0.105 0.000 2.693 43 S HA 0.498 4.968 4.470 0.000 0.000 0.276 43 S C 1.118 175.760 174.600 0.070 0.000 1.192 43 S CA -0.116 58.147 58.200 0.105 0.000 0.994 43 S CB 1.633 64.897 63.200 0.106 0.000 1.012 43 S HN 0.710 nan 8.310 nan 0.000 0.550 44 A N 1.186 124.046 122.820 0.067 0.000 1.948 44 A HA 0.074 4.395 4.320 0.000 0.000 0.220 44 A C 1.957 179.564 177.584 0.038 0.000 1.177 44 A CA 1.772 53.838 52.037 0.049 0.000 0.636 44 A CB -1.682 17.347 19.000 0.048 0.000 0.815 44 A HN 1.288 nan 8.150 nan 0.000 0.449 45 G N -1.713 107.109 108.800 0.038 0.000 3.262 45 G HA2 0.334 4.294 3.960 0.000 0.000 0.228 45 G HA3 0.334 4.294 3.960 0.000 0.000 0.228 45 G C 0.268 175.180 174.900 0.020 0.000 1.197 45 G CA 0.523 45.638 45.100 0.026 0.000 0.819 45 G HN 0.614 nan 8.290 nan 0.000 0.531 46 E N -0.800 119.416 120.200 0.027 0.000 2.971 46 E HA -0.162 4.188 4.350 0.000 0.000 0.278 46 E C -0.283 176.325 176.600 0.013 0.000 1.009 46 E CA 0.074 56.486 56.400 0.020 0.000 0.862 46 E CB -1.163 28.541 29.700 0.008 0.000 1.436 46 E HN 0.430 nan 8.360 nan 0.000 0.434 47 N N 0.564 119.280 118.700 0.027 0.000 2.525 47 N HA 0.198 4.938 4.740 0.000 0.000 0.271 47 N C 0.230 175.769 175.510 0.049 0.000 1.194 47 N CA 0.126 53.187 53.050 0.019 0.000 0.964 47 N CB 0.566 39.078 38.487 0.041 0.000 1.126 47 N HN 0.129 nan 8.380 nan 0.000 0.452 48 I N 3.608 124.192 120.570 0.023 0.000 2.256 48 I HA 0.037 4.207 4.170 0.000 0.000 0.294 48 I C 1.579 177.798 176.117 0.171 0.000 1.127 48 I CA -0.185 61.175 61.300 0.098 0.000 1.247 48 I CB 0.301 38.338 38.000 0.062 0.000 1.460 48 I HN 0.362 nan 8.210 nan 0.000 0.511 49 L N 5.357 126.705 121.223 0.209 0.000 2.017 49 L HA -0.047 4.293 4.340 0.000 0.000 0.208 49 L C 0.560 177.594 176.870 0.272 0.000 1.073 49 L CA 1.333 56.337 54.840 0.273 0.000 0.745 49 L CB -0.193 42.062 42.059 0.326 0.000 0.894 49 L HN 0.454 nan 8.230 nan 0.000 0.432 50 L N -0.823 120.488 121.223 0.146 0.000 2.441 50 L HA 0.389 4.730 4.340 0.000 0.000 0.270 50 L C -0.932 176.040 176.870 0.169 0.000 0.973 50 L CA -0.404 54.416 54.840 -0.034 0.000 0.842 50 L CB 1.317 43.014 42.059 -0.604 0.000 1.239 50 L HN -0.015 nan 8.230 nan 0.000 0.406 51 H N 5.246 124.375 119.070 0.099 0.000 2.504 51 H HA 0.648 5.204 4.556 0.000 0.000 0.322 51 H C -1.161 174.200 175.328 0.056 0.000 1.055 51 H CA -0.403 55.746 56.048 0.168 0.000 1.231 51 H CB 0.978 30.932 29.762 0.320 0.000 1.417 51 H HN 0.608 nan 8.280 nan 0.000 0.472 52 I N 4.720 125.131 120.570 -0.265 0.000 2.390 52 I HA 0.146 4.316 4.170 0.000 0.000 0.283 52 I C -0.212 175.651 176.117 -0.424 0.000 1.016 52 I CA -0.505 60.625 61.300 -0.284 0.000 1.151 52 I CB 1.334 39.377 38.000 0.072 0.000 1.293 52 I HN 0.489 nan 8.210 nan 0.000 0.458 53 S N 7.922 123.305 115.700 -0.528 0.000 2.474 53 S HA 0.542 5.012 4.470 0.000 0.000 0.320 53 S C -0.340 174.115 174.600 -0.242 0.000 1.067 53 S CA -0.532 57.442 58.200 -0.378 0.000 1.127 53 S CB 0.080 63.102 63.200 -0.297 0.000 0.971 53 S HN 0.439 nan 8.310 nan 0.000 0.472 54 I N 5.638 126.122 120.570 -0.144 0.000 2.337 54 I HA 0.360 4.530 4.170 0.000 0.000 0.291 54 I C 0.451 176.412 176.117 -0.261 0.000 1.046 54 I CA -0.192 61.038 61.300 -0.116 0.000 1.324 54 I CB 0.668 38.696 38.000 0.046 0.000 1.409 54 I HN 0.431 nan 8.210 nan 0.000 0.494 55 R N 7.286 127.593 120.500 -0.321 0.000 2.312 55 R HA 0.283 4.623 4.340 0.000 0.000 0.310 55 R C -2.099 173.879 176.300 -0.536 0.000 1.064 55 R CA -1.454 54.437 56.100 -0.349 0.000 0.983 55 R CB 1.132 31.305 30.300 -0.210 0.000 1.139 55 R HN 0.324 nan 8.270 nan 0.000 0.536 56 P HA -0.163 nan 4.420 nan 0.000 0.215 56 P C 1.375 178.528 177.300 -0.245 0.000 1.157 56 P CA 1.259 63.909 63.100 -0.750 0.000 0.863 56 P CB 0.337 31.746 31.700 -0.485 0.000 0.787 57 G N -0.052 108.635 108.800 -0.189 0.000 2.453 57 G HA2 -0.277 3.683 3.960 0.000 0.000 0.215 57 G HA3 -0.277 3.683 3.960 0.000 0.000 0.215 57 G C 1.537 176.397 174.900 -0.066 0.000 1.201 57 G CA 0.557 45.599 45.100 -0.096 0.000 0.784 57 G HN 0.281 nan 8.290 nan 0.000 0.545 58 E N 0.348 120.495 120.200 -0.089 0.000 2.472 58 E HA -0.117 4.233 4.350 0.000 0.000 0.200 58 E C 0.806 177.392 176.600 -0.024 0.000 1.046 58 E CA 0.264 56.631 56.400 -0.055 0.000 0.871 58 E CB -0.181 29.477 29.700 -0.072 0.000 0.806 58 E HN 0.382 nan 8.360 nan 0.000 0.533 59 N N -0.303 118.386 118.700 -0.019 0.000 2.725 59 N HA -0.193 4.547 4.740 0.000 0.000 0.251 59 N C -1.413 174.169 175.510 0.119 0.000 1.031 59 N CA 0.888 53.996 53.050 0.097 0.000 0.720 59 N CB -1.100 37.460 38.487 0.121 0.000 0.930 59 N HN 0.116 nan 8.380 nan 0.000 0.543 60 V N -2.709 117.235 119.914 0.050 0.000 3.242 60 V HA 0.674 4.794 4.120 0.000 0.000 0.298 60 V C -0.024 176.072 176.094 0.004 0.000 1.352 60 V CA -1.195 61.144 62.300 0.065 0.000 1.052 60 V CB 1.938 33.781 31.823 0.033 0.000 1.101 60 V HN 0.053 nan 8.190 nan 0.000 0.446 61 I N 1.756 122.329 120.570 0.006 0.000 2.362 61 I HA 0.619 4.789 4.170 0.000 0.000 0.289 61 I C -0.735 175.235 176.117 -0.245 0.000 0.994 61 I CA -0.976 60.242 61.300 -0.137 0.000 1.158 61 I CB 1.972 39.907 38.000 -0.109 0.000 1.315 61 I HN 0.453 nan 8.210 nan 0.000 0.451 62 V N 6.930 126.638 119.914 -0.342 0.000 2.398 62 V HA 0.424 4.544 4.120 0.000 0.000 0.286 62 V C -0.530 175.339 176.094 -0.376 0.000 1.026 62 V CA -0.467 61.694 62.300 -0.232 0.000 0.868 62 V CB 1.394 33.143 31.823 -0.124 0.000 0.982 62 V HN 0.369 nan 8.190 nan 0.000 0.443 63 F N 4.043 124.039 119.950 0.077 0.000 2.458 63 F HA 0.649 5.176 4.527 0.000 0.000 0.336 63 F C 0.451 176.326 175.800 0.126 0.000 1.114 63 F CA -0.264 57.734 58.000 -0.003 0.000 0.987 63 F CB 1.599 40.539 39.000 -0.101 0.000 1.130 63 F HN 0.448 nan 8.300 nan 0.000 0.458 64 N N 0.121 119.000 118.700 0.297 0.000 3.106 64 N HA 0.551 5.291 4.740 0.000 0.000 0.253 64 N C -1.695 174.152 175.510 0.562 0.000 1.506 64 N CA -0.478 52.860 53.050 0.481 0.000 0.876 64 N CB 2.389 41.100 38.487 0.372 0.000 1.452 64 N HN 0.499 nan 8.380 nan 0.000 0.542 65 S N -0.175 115.897 115.700 0.620 0.000 2.618 65 S HA 0.740 5.210 4.470 0.000 0.000 0.277 65 S C -1.263 173.471 174.600 0.223 0.000 1.138 65 S CA -0.636 57.829 58.200 0.442 0.000 0.844 65 S CB 2.665 66.121 63.200 0.426 0.000 1.127 65 S HN 0.567 nan 8.310 nan 0.000 0.474 66 R N 1.078 121.568 120.500 -0.017 0.000 2.858 66 R HA 0.295 4.635 4.340 0.000 0.000 0.252 66 R C -1.965 174.210 176.300 -0.209 0.000 1.063 66 R CA -0.485 55.447 56.100 -0.280 0.000 0.955 66 R CB 0.620 30.331 30.300 -0.981 0.000 1.259 66 R HN 0.630 nan 8.270 nan 0.000 0.477 67 L N 4.135 125.260 121.223 -0.164 0.000 2.453 67 L HA 0.207 4.547 4.340 0.000 0.000 0.261 67 L C 1.929 178.711 176.870 -0.147 0.000 1.179 67 L CA -0.005 54.772 54.840 -0.104 0.000 0.813 67 L CB 0.699 42.718 42.059 -0.066 0.000 1.110 67 L HN 0.775 nan 8.230 nan 0.000 0.466 68 K N 1.826 122.170 120.400 -0.092 0.000 2.032 68 K HA -0.235 4.085 4.320 0.000 0.000 0.218 68 K C 0.715 177.249 176.600 -0.110 0.000 1.054 68 K CA 2.450 58.683 56.287 -0.089 0.000 0.941 68 K CB -0.066 32.407 32.500 -0.045 0.000 0.720 68 K HN 0.678 nan 8.250 nan 0.000 0.449 69 N N -0.211 118.436 118.700 -0.089 0.000 2.389 69 N HA 0.148 4.888 4.740 0.000 0.000 0.260 69 N C -0.312 175.141 175.510 -0.094 0.000 1.191 69 N CA -0.474 52.526 53.050 -0.083 0.000 0.885 69 N CB 1.349 39.806 38.487 -0.050 0.000 1.162 69 N HN 0.219 nan 8.380 nan 0.000 0.512 70 G N -0.218 108.498 108.800 -0.139 0.000 2.887 70 G HA2 0.764 4.724 3.960 0.000 0.000 0.277 70 G HA3 0.764 4.724 3.960 0.000 0.000 0.277 70 G C -1.040 173.740 174.900 -0.200 0.000 1.346 70 G CA -0.490 44.530 45.100 -0.134 0.000 1.058 70 G HN 0.165 nan 8.290 nan 0.000 0.535 71 A N -1.259 121.473 122.820 -0.146 0.000 2.320 71 A HA 0.661 4.981 4.320 0.000 0.000 0.334 71 A C -0.900 176.612 177.584 -0.121 0.000 1.147 71 A CA -0.726 51.232 52.037 -0.133 0.000 0.820 71 A CB 0.528 19.523 19.000 -0.007 0.000 1.218 71 A HN 0.575 nan 8.150 nan 0.000 0.482 72 W N 0.972 122.275 121.300 0.005 0.000 2.170 72 W HA 0.405 5.065 4.660 0.000 0.000 0.342 72 W C 1.046 177.590 176.519 0.043 0.000 1.294 72 W CA 1.214 58.568 57.345 0.015 0.000 1.246 72 W CB 0.597 30.052 29.460 -0.008 0.000 1.156 72 W HN 0.920 nan 8.180 nan 0.000 0.572 73 G N 2.106 111.107 108.800 0.336 0.000 2.606 73 G HA2 0.554 4.514 3.960 0.000 0.000 0.262 73 G HA3 0.554 4.514 3.960 0.000 0.000 0.262 73 G C -2.385 172.651 174.900 0.228 0.000 1.394 73 G CA -1.255 43.982 45.100 0.227 0.000 1.044 73 G HN 0.282 nan 8.290 nan 0.000 0.553 74 P HA 0.119 nan 4.420 nan 0.000 0.267 74 P C -0.667 176.754 177.300 0.202 0.000 1.200 74 P CA 0.300 63.495 63.100 0.158 0.000 0.772 74 P CB 0.985 32.759 31.700 0.122 0.000 0.855 75 E N 1.346 121.648 120.200 0.169 0.000 2.216 75 E HA 0.240 4.590 4.350 0.000 0.000 0.279 75 E C -0.331 176.403 176.600 0.223 0.000 0.997 75 E CA -0.495 56.021 56.400 0.193 0.000 0.817 75 E CB 1.047 30.813 29.700 0.109 0.000 1.096 75 E HN 0.421 nan 8.360 nan 0.000 0.393 76 E N 3.298 123.695 120.200 0.328 0.000 2.141 76 E HA 0.212 4.562 4.350 0.000 0.000 0.259 76 E C -0.661 176.186 176.600 0.412 0.000 0.883 76 E CA -0.482 56.127 56.400 0.347 0.000 0.744 76 E CB 1.088 31.047 29.700 0.433 0.000 1.150 76 E HN 0.370 nan 8.360 nan 0.000 0.420 77 R N 2.815 123.486 120.500 0.286 0.000 2.832 77 R HA 0.785 5.125 4.340 0.000 0.000 0.271 77 R C -0.127 176.321 176.300 0.246 0.000 0.996 77 R CA -0.896 55.357 56.100 0.255 0.000 0.977 77 R CB 1.387 31.765 30.300 0.130 0.000 1.168 77 R HN 0.434 nan 8.270 nan 0.000 0.482 78 I N -2.829 117.885 120.570 0.240 0.000 2.969 78 I HA 0.563 4.733 4.170 0.000 0.000 0.307 78 I C -2.724 173.478 176.117 0.142 0.000 1.149 78 I CA -3.268 58.155 61.300 0.206 0.000 1.008 78 I CB 2.843 41.014 38.000 0.284 0.000 1.232 78 I HN 0.481 nan 8.210 nan 0.000 0.435 79 P HA -0.061 nan 4.420 nan 0.000 0.267 79 P C -0.495 176.863 177.300 0.096 0.000 1.205 79 P CA 0.334 63.491 63.100 0.096 0.000 0.765 79 P CB 0.661 32.400 31.700 0.065 0.000 0.828 80 Y N 4.659 124.956 120.300 -0.004 0.000 2.286 80 Y HA 0.138 4.689 4.550 0.000 0.000 0.293 80 Y C 1.183 177.093 175.900 0.017 0.000 1.124 80 Y CA 0.604 58.702 58.100 -0.005 0.000 1.178 80 Y CB -0.574 37.908 38.460 0.036 0.000 1.010 80 Y HN 0.460 nan 8.280 nan 0.000 0.536 81 A N 1.641 124.394 122.820 -0.110 0.000 2.567 81 A HA 0.036 4.356 4.320 0.000 0.000 0.240 81 A C 0.532 177.997 177.584 -0.199 0.000 1.053 81 A CA 0.589 52.511 52.037 -0.190 0.000 0.755 81 A CB -0.654 18.322 19.000 -0.040 0.000 0.978 81 A HN 0.628 nan 8.150 nan 0.000 0.507 82 E N 0.878 120.957 120.200 -0.203 0.000 2.320 82 E HA -0.194 4.156 4.350 0.000 0.000 0.234 82 E C 0.278 176.833 176.600 -0.074 0.000 1.183 82 E CA 0.777 57.105 56.400 -0.119 0.000 0.713 82 E CB -0.765 28.854 29.700 -0.134 0.000 1.226 82 E HN 0.697 nan 8.360 nan 0.000 0.382 83 K N -0.782 119.475 120.400 -0.237 0.000 2.344 83 K HA 0.191 4.511 4.320 0.000 0.000 0.200 83 K C 0.575 176.829 176.600 -0.578 0.000 1.132 83 K CA 0.766 56.766 56.287 -0.479 0.000 0.935 83 K CB 0.389 32.274 32.500 -1.026 0.000 1.089 83 K HN 0.031 nan 8.250 nan 0.000 0.496 84 F N 1.229 121.072 119.950 -0.177 0.000 2.399 84 F HA 0.427 4.954 4.527 0.000 0.000 0.328 84 F C 0.727 176.355 175.800 -0.287 0.000 1.084 84 F CA -0.902 56.949 58.000 -0.248 0.000 1.053 84 F CB 1.103 39.933 39.000 -0.283 0.000 1.209 84 F HN -0.289 nan 8.300 nan 0.000 0.502 85 R N 4.004 124.389 120.500 -0.192 0.000 2.422 85 R HA 0.393 4.733 4.340 0.000 0.000 0.307 85 R C -3.047 173.176 176.300 -0.129 0.000 1.004 85 R CA -1.895 54.104 56.100 -0.168 0.000 0.882 85 R CB 1.479 31.533 30.300 -0.412 0.000 1.164 85 R HN 0.314 nan 8.270 nan 0.000 0.489 86 P HA 0.181 nan 4.420 nan 0.000 0.274 86 P C -2.101 175.242 177.300 0.071 0.000 1.237 86 P CA -0.965 62.155 63.100 0.034 0.000 0.793 86 P CB 1.021 32.851 31.700 0.218 0.000 0.977 87 P HA 0.056 nan 4.420 nan 0.000 0.240 87 P C -0.172 177.203 177.300 0.125 0.000 1.190 87 P CA 0.660 63.843 63.100 0.139 0.000 0.781 87 P CB 0.273 32.038 31.700 0.109 0.000 0.931 88 N N 2.338 121.075 118.700 0.062 0.000 3.112 88 N HA 0.216 4.956 4.740 0.000 0.000 0.270 88 N C -2.512 172.994 175.510 -0.007 0.000 1.385 88 N CA -1.541 51.529 53.050 0.033 0.000 0.986 88 N CB 0.786 39.278 38.487 0.008 0.000 1.261 88 N HN 0.257 nan 8.380 nan 0.000 0.495 89 P HA 0.040 nan 4.420 nan 0.000 0.272 89 P C -0.453 176.790 177.300 -0.095 0.000 1.223 89 P CA 0.037 63.138 63.100 0.002 0.000 0.784 89 P CB 1.318 33.088 31.700 0.116 0.000 0.923 90 S N 1.190 116.874 115.700 -0.027 0.000 2.627 90 S HA 0.804 5.274 4.470 0.000 0.000 0.283 90 S C -0.770 173.824 174.600 -0.009 0.000 1.127 90 S CA -0.840 57.298 58.200 -0.102 0.000 0.863 90 S CB 1.304 64.440 63.200 -0.106 0.000 1.121 90 S HN 0.358 nan 8.310 nan 0.000 0.479 91 I N 1.070 121.561 120.570 -0.132 0.000 2.571 91 I HA 0.414 4.584 4.170 0.000 0.000 0.289 91 I C -1.130 174.855 176.117 -0.220 0.000 1.115 91 I CA -0.392 60.812 61.300 -0.159 0.000 1.045 91 I CB 2.722 40.624 38.000 -0.164 0.000 1.238 91 I HN 0.709 nan 8.210 nan 0.000 0.424 92 T N 5.143 119.548 114.554 -0.248 0.000 2.841 92 T HA 0.579 4.929 4.350 0.000 0.000 0.285 92 T C -0.555 174.049 174.700 -0.160 0.000 0.991 92 T CA -0.554 61.451 62.100 -0.158 0.000 0.966 92 T CB 2.157 70.950 68.868 -0.125 0.000 0.962 92 T HN 0.161 nan 8.240 nan 0.000 0.438 93 V N 4.669 124.551 119.914 -0.053 0.000 2.487 93 V HA 0.585 4.705 4.120 0.000 0.000 0.298 93 V C -0.471 175.705 176.094 0.137 0.000 1.028 93 V CA -0.777 61.493 62.300 -0.049 0.000 0.860 93 V CB 1.531 33.211 31.823 -0.239 0.000 0.991 93 V HN 0.809 nan 8.190 nan 0.000 0.427 94 I N 3.314 123.927 120.570 0.072 0.000 2.498 94 I HA 0.391 4.561 4.170 0.000 0.000 0.290 94 I C -0.739 175.310 176.117 -0.113 0.000 1.032 94 I CA -0.503 60.772 61.300 -0.042 0.000 1.073 94 I CB 2.184 40.071 38.000 -0.188 0.000 1.251 94 I HN 0.529 nan 8.210 nan 0.000 0.426 95 D N 5.447 125.721 120.400 -0.209 0.000 2.295 95 D HA 0.134 4.774 4.640 0.000 0.000 0.248 95 D C 0.044 176.074 176.300 -0.450 0.000 1.154 95 D CA 0.137 53.962 54.000 -0.292 0.000 0.857 95 D CB 0.731 41.348 40.800 -0.305 0.000 1.117 95 D HN 0.484 nan 8.370 nan 0.000 0.468 96 H N 2.888 121.865 119.070 -0.155 0.000 2.472 96 H HA 0.235 4.792 4.556 0.000 0.000 0.287 96 H C 1.485 176.733 175.328 -0.132 0.000 1.112 96 H CA 0.383 56.368 56.048 -0.104 0.000 1.021 96 H CB 0.832 30.572 29.762 -0.036 0.000 1.635 96 H HN 0.756 nan 8.280 nan 0.000 0.559 97 G N 2.218 110.950 108.800 -0.113 0.000 4.655 97 G HA2 -0.399 3.561 3.960 0.000 0.000 0.220 97 G HA3 -0.399 3.561 3.960 0.000 0.000 0.220 97 G C 1.174 175.999 174.900 -0.125 0.000 1.403 97 G CA 0.685 45.721 45.100 -0.107 0.000 0.931 97 G HN 0.520 nan 8.290 nan 0.000 0.654 98 D N 1.373 121.719 120.400 -0.089 0.000 2.367 98 D HA 0.180 4.820 4.640 0.000 0.000 0.207 98 D C 1.137 177.378 176.300 -0.098 0.000 1.034 98 D CA 1.094 55.043 54.000 -0.085 0.000 0.861 98 D CB 0.098 40.862 40.800 -0.059 0.000 0.943 98 D HN 1.026 nan 8.370 nan 0.000 0.515 99 R N -1.637 118.798 120.500 -0.109 0.000 2.716 99 R HA 0.511 4.851 4.340 0.000 0.000 0.271 99 R C -1.657 174.599 176.300 -0.073 0.000 1.028 99 R CA -0.886 55.182 56.100 -0.053 0.000 0.883 99 R CB 0.275 30.615 30.300 0.066 0.000 1.250 99 R HN -0.162 nan 8.270 nan 0.000 0.465 100 F N 0.563 120.618 119.950 0.174 0.000 2.425 100 F HA 0.386 4.913 4.527 0.000 0.000 0.331 100 F C 0.361 176.223 175.800 0.103 0.000 1.085 100 F CA -0.535 57.525 58.000 0.100 0.000 1.028 100 F CB 2.115 41.123 39.000 0.014 0.000 1.177 100 F HN 0.409 nan 8.300 nan 0.000 0.487 101 Q N 3.239 123.190 119.800 0.252 0.000 2.333 101 Q HA 0.557 4.897 4.340 0.000 0.000 0.268 101 Q C -1.734 174.159 176.000 -0.179 0.000 1.007 101 Q CA -0.783 54.996 55.803 -0.040 0.000 0.810 101 Q CB 1.434 30.269 28.738 0.163 0.000 1.264 101 Q HN 0.592 nan 8.270 nan 0.000 0.452 102 I N 3.317 123.669 120.570 -0.364 0.000 2.441 102 I HA 0.513 4.683 4.170 0.000 0.000 0.295 102 I C -0.282 175.521 176.117 -0.524 0.000 0.994 102 I CA -0.429 60.622 61.300 -0.415 0.000 1.144 102 I CB 1.722 39.475 38.000 -0.411 0.000 1.314 102 I HN 0.465 nan 8.210 nan 0.000 0.445 103 R N 5.006 125.164 120.500 -0.570 0.000 2.628 103 R HA 0.617 4.957 4.340 0.000 0.000 0.288 103 R C -1.179 174.741 176.300 -0.633 0.000 0.980 103 R CA -0.622 55.183 56.100 -0.492 0.000 0.891 103 R CB 2.060 32.203 30.300 -0.261 0.000 1.188 103 R HN 0.423 nan 8.270 nan 0.000 0.450 104 F N 0.149 119.999 119.950 -0.168 0.000 2.695 104 F HA 0.284 4.811 4.527 0.000 0.000 0.392 104 F C 1.789 177.423 175.800 -0.276 0.000 1.209 104 F CA -0.623 57.217 58.000 -0.267 0.000 1.138 104 F CB 0.630 39.352 39.000 -0.463 0.000 1.557 104 F HN 0.381 nan 8.300 nan 0.000 0.496 105 D N -1.213 119.091 120.400 -0.160 0.000 2.194 105 D HA -0.035 4.605 4.640 0.000 0.000 0.204 105 D C -0.416 175.589 176.300 -0.491 0.000 0.964 105 D CA 1.509 55.271 54.000 -0.397 0.000 0.846 105 D CB 0.170 40.602 40.800 -0.613 0.000 0.962 105 D HN 0.250 nan 8.370 nan 0.000 0.490 106 Y N -0.592 119.670 120.300 -0.064 0.000 2.570 106 Y HA 0.461 5.011 4.550 0.000 0.000 0.345 106 Y C 1.079 176.959 175.900 -0.033 0.000 1.014 106 Y CA -0.745 57.320 58.100 -0.059 0.000 1.063 106 Y CB 2.317 40.723 38.460 -0.091 0.000 1.272 106 Y HN 0.029 nan 8.280 nan 0.000 0.477 107 G N 0.712 109.613 108.800 0.169 0.000 2.796 107 G HA2 -0.096 3.864 3.960 0.000 0.000 0.571 107 G HA3 -0.096 3.864 3.960 0.000 0.000 0.571 107 G C -0.344 174.599 174.900 0.073 0.000 1.370 107 G CA -0.584 44.574 45.100 0.096 0.000 0.856 107 G HN 0.920 nan 8.290 nan 0.000 0.538 108 T N -1.537 113.053 114.554 0.061 0.000 2.788 108 T HA 0.680 5.030 4.350 0.000 0.000 0.280 108 T C 0.944 175.645 174.700 0.002 0.000 0.984 108 T CA 0.376 62.501 62.100 0.041 0.000 0.972 108 T CB 1.143 70.045 68.868 0.057 0.000 1.039 108 T HN 1.438 nan 8.240 nan 0.000 0.530 109 S N 0.228 115.894 115.700 -0.056 0.000 2.585 109 S HA 0.458 4.928 4.470 0.000 0.000 0.273 109 S C -0.203 174.197 174.600 -0.334 0.000 1.339 109 S CA -0.642 57.410 58.200 -0.246 0.000 1.028 109 S CB -0.092 62.897 63.200 -0.350 0.000 0.906 109 S HN 0.529 nan 8.310 nan 0.000 0.528 110 I N 1.786 122.075 120.570 -0.468 0.000 2.404 110 I HA 0.375 4.545 4.170 0.000 0.000 0.293 110 I C -0.990 174.757 176.117 -0.617 0.000 0.992 110 I CA -0.377 60.694 61.300 -0.382 0.000 1.149 110 I CB 0.870 38.697 38.000 -0.288 0.000 1.315 110 I HN 0.510 nan 8.210 nan 0.000 0.446 111 Y N 5.291 125.553 120.300 -0.063 0.000 2.352 111 Y HA 0.501 5.051 4.550 0.000 0.000 0.339 111 Y C -0.876 175.042 175.900 0.030 0.000 0.992 111 Y CA -0.654 57.440 58.100 -0.009 0.000 1.100 111 Y CB 1.477 39.930 38.460 -0.011 0.000 1.192 111 Y HN 0.445 nan 8.280 nan 0.000 0.458 112 Y N 4.146 124.482 120.300 0.061 0.000 2.332 112 Y HA 0.416 4.966 4.550 0.000 0.000 0.326 112 Y C -0.724 175.266 175.900 0.150 0.000 0.978 112 Y CA -1.248 56.889 58.100 0.062 0.000 1.205 112 Y CB 0.603 39.063 38.460 -0.000 0.000 1.131 112 Y HN 0.622 nan 8.280 nan 0.000 0.462 113 N N 5.635 124.227 118.700 -0.179 0.000 2.492 113 N HA 0.044 4.785 4.740 0.000 0.000 0.260 113 N C -0.578 174.843 175.510 -0.149 0.000 1.215 113 N CA 0.096 53.066 53.050 -0.133 0.000 0.923 113 N CB 0.846 39.248 38.487 -0.142 0.000 1.092 113 N HN 0.620 nan 8.380 nan 0.000 0.448 114 K N 1.887 122.279 120.400 -0.013 0.000 2.436 114 K HA 0.056 4.376 4.320 0.000 0.000 0.275 114 K C 1.010 177.644 176.600 0.056 0.000 0.999 114 K CA 0.250 56.589 56.287 0.087 0.000 0.980 114 K CB 1.249 33.744 32.500 -0.007 0.000 0.919 114 K HN 0.461 nan 8.250 nan 0.000 0.484 115 R N 1.471 122.060 120.500 0.148 0.000 2.225 115 R HA 0.237 4.577 4.340 0.000 0.000 0.194 115 R C 0.345 176.712 176.300 0.113 0.000 0.949 115 R CA 0.217 56.382 56.100 0.108 0.000 1.088 115 R CB 0.428 30.818 30.300 0.149 0.000 1.106 115 R HN 0.459 nan 8.270 nan 0.000 0.566 116 I N 3.178 123.842 120.570 0.157 0.000 2.330 116 I HA 0.165 4.335 4.170 0.000 0.000 0.286 116 I C -0.284 175.905 176.117 0.120 0.000 1.025 116 I CA -0.711 60.664 61.300 0.125 0.000 1.197 116 I CB 1.510 39.591 38.000 0.135 0.000 1.358 116 I HN -0.231 nan 8.210 nan 0.000 0.467 117 K N 6.827 127.274 120.400 0.078 0.000 2.360 117 K HA 0.191 4.512 4.320 0.000 0.000 0.225 117 K C -0.279 176.360 176.600 0.066 0.000 1.246 117 K CA 0.223 56.545 56.287 0.059 0.000 1.198 117 K CB -0.707 31.812 32.500 0.033 0.000 1.348 117 K HN 0.620 nan 8.250 nan 0.000 0.232 118 E N 0.543 120.803 120.200 0.099 0.000 2.393 118 E HA 0.307 4.657 4.350 0.000 0.000 0.273 118 E C -0.602 176.085 176.600 0.146 0.000 0.918 118 E CA -0.992 55.471 56.400 0.104 0.000 0.773 118 E CB 1.472 31.235 29.700 0.105 0.000 1.275 118 E HN 0.129 nan 8.360 nan 0.000 0.451 119 N N 0.311 119.094 118.700 0.138 0.000 2.463 119 N HA 0.411 5.151 4.740 0.000 0.000 0.270 119 N C -0.824 174.825 175.510 0.232 0.000 1.205 119 N CA -0.312 52.851 53.050 0.187 0.000 0.974 119 N CB 1.263 39.833 38.487 0.139 0.000 1.197 119 N HN 0.508 nan 8.380 nan 0.000 0.504 120 A N -0.083 122.934 122.820 0.328 0.000 2.301 120 A HA 0.592 4.912 4.320 0.000 0.000 0.298 120 A C 0.604 178.312 177.584 0.206 0.000 1.185 120 A CA -0.303 51.912 52.037 0.297 0.000 0.830 120 A CB 0.422 19.672 19.000 0.417 0.000 1.112 120 A HN 0.727 nan 8.150 nan 0.000 0.508 121 A N 1.590 124.482 122.820 0.120 0.000 2.229 121 A HA 0.664 4.984 4.320 0.000 0.000 0.211 121 A C 0.890 178.480 177.584 0.010 0.000 1.193 121 A CA 1.052 53.133 52.037 0.073 0.000 0.879 121 A CB -0.023 19.014 19.000 0.063 0.000 0.911 121 A HN 2.094 nan 8.150 nan 0.000 0.492 122 A N -0.624 122.179 122.820 -0.028 0.000 2.606 122 A HA 0.710 5.030 4.320 0.000 0.000 0.293 122 A C -1.411 176.045 177.584 -0.213 0.000 1.082 122 A CA -0.418 51.553 52.037 -0.110 0.000 0.685 122 A CB 0.739 19.705 19.000 -0.056 0.000 1.284 122 A HN 0.227 nan 8.150 nan 0.000 0.408 123 I N 1.238 121.626 120.570 -0.302 0.000 2.418 123 I HA 0.580 4.750 4.170 0.000 0.000 0.287 123 I C 0.453 176.458 176.117 -0.187 0.000 1.008 123 I CA -0.492 60.545 61.300 -0.438 0.000 1.104 123 I CB 1.780 39.380 38.000 -0.666 0.000 1.264 123 I HN 0.797 nan 8.210 nan 0.000 0.438 124 A N 5.908 128.673 122.820 -0.093 0.000 2.294 124 A HA 0.742 5.062 4.320 0.000 0.000 0.330 124 A C -1.546 176.125 177.584 0.144 0.000 1.133 124 A CA -0.311 51.749 52.037 0.039 0.000 0.836 124 A CB 1.221 20.248 19.000 0.044 0.000 1.190 124 A HN 0.622 nan 8.150 nan 0.000 0.492 125 Y N 2.050 122.310 120.300 -0.065 0.000 2.315 125 Y HA 0.456 5.006 4.550 0.000 0.000 0.324 125 Y C -1.447 174.334 175.900 -0.197 0.000 1.062 125 Y CA -1.951 56.009 58.100 -0.234 0.000 1.159 125 Y CB 1.224 39.618 38.460 -0.110 0.000 1.145 125 Y HN 0.690 nan 8.280 nan 0.000 0.442 126 N N 3.940 122.507 118.700 -0.223 0.000 2.240 126 N HA 0.908 5.648 4.740 0.000 0.000 0.302 126 N C -1.525 173.791 175.510 -0.323 0.000 1.106 126 N CA -0.403 52.488 53.050 -0.265 0.000 0.778 126 N CB 2.218 40.639 38.487 -0.109 0.000 1.431 126 N HN 0.771 nan 8.380 nan 0.000 0.479 127 A N 0.266 122.902 122.820 -0.308 0.000 2.586 127 A HA 0.331 4.651 4.320 0.000 0.000 0.298 127 A C 0.138 177.594 177.584 -0.213 0.000 1.013 127 A CA -0.378 51.502 52.037 -0.262 0.000 0.707 127 A CB 0.926 19.739 19.000 -0.312 0.000 1.276 127 A HN 0.529 nan 8.150 nan 0.000 0.414 128 E N 0.820 120.920 120.200 -0.167 0.000 2.075 128 E HA 0.068 4.418 4.350 0.000 0.000 0.190 128 E C 0.503 177.021 176.600 -0.136 0.000 0.969 128 E CA 1.654 57.973 56.400 -0.134 0.000 0.815 128 E CB 0.170 29.803 29.700 -0.111 0.000 0.776 128 E HN 0.589 nan 8.360 nan 0.000 0.457 129 N N -0.087 118.522 118.700 -0.150 0.000 2.791 129 N HA 0.163 4.903 4.740 0.000 0.000 0.265 129 N C -1.568 173.833 175.510 -0.181 0.000 1.580 129 N CA -0.054 52.908 53.050 -0.147 0.000 0.809 129 N CB 0.712 39.119 38.487 -0.133 0.000 1.178 129 N HN 0.008 nan 8.380 nan 0.000 0.499 130 S N 0.879 116.467 115.700 -0.187 0.000 2.558 130 S HA -0.102 4.368 4.470 0.000 0.000 0.297 130 S C 1.195 175.647 174.600 -0.247 0.000 1.283 130 S CA -0.060 58.021 58.200 -0.198 0.000 1.044 130 S CB 0.325 63.453 63.200 -0.119 0.000 0.789 130 S HN 0.523 nan 8.310 nan 0.000 0.500 131 L N 4.427 125.394 121.223 -0.427 0.000 2.446 131 L HA 0.441 4.781 4.340 0.000 0.000 0.219 131 L C -0.057 176.446 176.870 -0.611 0.000 1.116 131 L CA 1.113 55.556 54.840 -0.661 0.000 0.844 131 L CB -0.317 41.139 42.059 -1.005 0.000 0.970 131 L HN 0.696 nan 8.230 nan 0.000 0.457 132 F N -2.173 117.842 119.950 0.108 0.000 2.697 132 F HA 0.453 4.980 4.527 0.000 0.000 0.386 132 F C 1.159 177.052 175.800 0.155 0.000 1.154 132 F CA -0.859 57.236 58.000 0.158 0.000 1.108 132 F CB 0.392 39.504 39.000 0.186 0.000 1.429 132 F HN -0.254 nan 8.300 nan 0.000 0.509 133 S N -0.478 115.451 115.700 0.381 0.000 2.634 133 S HA 0.457 4.927 4.470 0.000 0.000 0.261 133 S C -0.380 174.379 174.600 0.266 0.000 1.271 133 S CA -0.517 57.818 58.200 0.226 0.000 0.985 133 S CB 1.344 64.627 63.200 0.138 0.000 0.968 133 S HN 0.585 nan 8.310 nan 0.000 0.568 134 S N 1.798 117.595 115.700 0.161 0.000 2.776 134 S HA 0.542 5.012 4.470 0.000 0.000 0.284 134 S C -2.559 172.042 174.600 0.001 0.000 1.160 134 S CA -1.139 57.160 58.200 0.165 0.000 1.051 134 S CB 0.814 64.119 63.200 0.176 0.000 1.037 134 S HN 0.781 nan 8.310 nan 0.000 0.485 135 P HA 0.502 nan 4.420 nan 0.000 0.297 135 P C -0.618 176.615 177.300 -0.113 0.000 1.303 135 P CA -0.540 62.353 63.100 -0.345 0.000 0.753 135 P CB 0.492 31.550 31.700 -1.070 0.000 1.281 136 V N -4.369 115.497 119.914 -0.079 0.000 2.581 136 V HA 0.480 4.600 4.120 0.000 0.000 0.303 136 V C 0.097 176.167 176.094 -0.040 0.000 1.041 136 V CA -0.587 61.665 62.300 -0.079 0.000 0.907 136 V CB 0.950 32.667 31.823 -0.177 0.000 0.994 136 V HN 0.470 nan 8.190 nan 0.000 0.442 137 T N 3.816 118.365 114.554 -0.008 0.000 2.814 137 T HA 0.519 4.869 4.350 0.000 0.000 0.297 137 T C -0.214 174.472 174.700 -0.024 0.000 0.956 137 T CA 0.066 62.202 62.100 0.060 0.000 1.123 137 T CB 0.824 69.727 68.868 0.058 0.000 0.902 137 T HN 0.730 nan 8.240 nan 0.000 0.528 138 V N 4.790 124.700 119.914 -0.007 0.000 2.483 138 V HA 0.365 4.485 4.120 0.000 0.000 0.297 138 V C -0.473 175.648 176.094 0.046 0.000 1.027 138 V CA -0.994 61.298 62.300 -0.014 0.000 0.855 138 V CB 1.968 33.770 31.823 -0.036 0.000 0.995 138 V HN 0.802 nan 8.190 nan 0.000 0.424 139 D N 3.519 123.933 120.400 0.023 0.000 2.349 139 D HA 0.492 5.132 4.640 0.000 0.000 0.232 139 D C -0.679 175.620 176.300 -0.001 0.000 1.071 139 D CA -0.061 53.929 54.000 -0.017 0.000 0.832 139 D CB 2.577 43.362 40.800 -0.024 0.000 1.086 139 D HN 0.283 nan 8.370 nan 0.000 0.504 140 V N 4.088 124.005 119.914 0.004 0.000 2.435 140 V HA 0.283 4.403 4.120 0.000 0.000 0.290 140 V C 0.136 176.149 176.094 -0.134 0.000 1.030 140 V CA -0.677 61.687 62.300 0.106 0.000 0.881 140 V CB 1.738 33.744 31.823 0.306 0.000 0.983 140 V HN 0.493 nan 8.190 nan 0.000 0.445 141 H N 2.691 121.842 119.070 0.135 0.000 2.621 141 H HA 0.384 4.940 4.556 0.000 0.000 0.360 141 H C 0.913 176.248 175.328 0.012 0.000 1.163 141 H CA -0.103 55.979 56.048 0.057 0.000 1.194 141 H CB 2.416 32.193 29.762 0.025 0.000 1.649 141 H HN 0.719 nan 8.280 nan 0.000 0.532 142 G N 1.401 110.266 108.800 0.109 0.000 2.453 142 G HA2 0.122 4.082 3.960 0.000 0.000 0.215 142 G HA3 0.122 4.082 3.960 0.000 0.000 0.215 142 G C 0.499 175.395 174.900 -0.007 0.000 1.147 142 G CA 0.368 45.484 45.100 0.027 0.000 0.802 142 G HN 0.506 nan 8.290 nan 0.000 0.535 143 L N -3.087 118.153 121.223 0.029 0.000 2.491 143 L HA 0.739 5.079 4.340 0.000 0.000 0.254 143 L C -1.046 175.811 176.870 -0.021 0.000 1.048 143 L CA -1.448 53.385 54.840 -0.013 0.000 0.855 143 L CB 1.572 43.623 42.059 -0.012 0.000 1.466 143 L HN -0.119 nan 8.230 nan 0.000 0.409 144 L N 3.570 124.756 121.223 -0.061 0.000 2.477 144 L HA 0.385 4.725 4.340 0.000 0.000 0.272 144 L C -1.794 175.011 176.870 -0.108 0.000 1.157 144 L CA -0.591 54.182 54.840 -0.111 0.000 0.889 144 L CB -0.066 41.948 42.059 -0.075 0.000 1.158 144 L HN 0.559 nan 8.230 nan 0.000 0.473 145 P HA 0.282 nan 4.420 nan 0.000 0.275 145 P C -2.673 174.583 177.300 -0.073 0.000 1.270 145 P CA -1.190 61.844 63.100 -0.110 0.000 0.791 145 P CB -0.525 31.072 31.700 -0.172 0.000 1.089 146 P HA 0.264 nan 4.420 nan 0.000 0.276 146 P C -0.566 176.714 177.300 -0.034 0.000 1.235 146 P CA 0.186 63.270 63.100 -0.028 0.000 0.772 146 P CB 0.297 31.989 31.700 -0.012 0.000 0.871 147 L N 5.287 126.491 121.223 -0.032 0.000 2.325 147 L HA 0.499 4.839 4.340 0.000 0.000 0.279 147 L C -1.468 175.390 176.870 -0.020 0.000 1.054 147 L CA -1.906 52.916 54.840 -0.031 0.000 0.804 147 L CB 0.462 42.503 42.059 -0.031 0.000 1.200 147 L HN 0.306 nan 8.230 nan 0.000 0.436 148 P HA 0.250 nan 4.420 nan 0.000 0.276 148 P C -2.143 175.151 177.300 -0.011 0.000 1.244 148 P CA -1.290 61.803 63.100 -0.011 0.000 0.801 148 P CB 0.336 32.030 31.700 -0.010 0.000 1.006 149 P HA -0.002 nan 4.420 nan 0.000 0.228 149 P C -0.517 176.780 177.300 -0.006 0.000 1.151 149 P CA 1.097 64.193 63.100 -0.007 0.000 0.770 149 P CB 0.305 32.002 31.700 -0.005 0.000 0.786 150 A N 0.000 122.816 122.820 -0.006 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 150 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486