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 2oug_1_B DATA FIRST_RESID 2 DATA SEQUENCE QSWYLLYCKR GQLQRAQEHL ERQAVNCLAP MITLEKIVRG KRTAVSEPLF DATA SEQUENCE PNYLFVEFDP EVIHTTTINA TRGVSHFVRF GASPAIVPSA VIHQLSVYKX DATA SEQUENCE XXXXXXXXXX XXXKVIITEG AFEGFQAIFT EPDGEARSML LLNLINKEIK DATA SEQUENCE HSVKN 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.860 176.000 -0.233 0.000 1.003 2 Q CA 0.000 55.718 55.803 -0.142 0.000 1.022 2 Q CB 0.000 28.639 28.738 -0.165 0.000 1.108 3 S N 0.780 116.256 115.700 -0.373 0.000 2.607 3 S HA 0.728 5.194 4.470 -0.006 0.000 0.273 3 S C -1.382 172.756 174.600 -0.769 0.000 1.148 3 S CA -0.876 57.033 58.200 -0.485 0.000 0.833 3 S CB 0.791 63.740 63.200 -0.417 0.000 1.130 3 S HN 0.565 nan 8.310 nan 0.000 0.470 4 W N 0.264 121.201 121.300 -0.604 0.000 2.283 4 W HA 0.707 5.364 4.660 -0.005 0.000 0.341 4 W C -0.778 175.370 176.519 -0.618 0.000 1.206 4 W CA -0.045 57.026 57.345 -0.457 0.000 1.294 4 W CB 0.691 29.855 29.460 -0.493 0.000 1.154 4 W HN 0.678 nan 8.180 nan 0.000 0.613 5 Y N 0.687 121.329 120.300 0.571 0.000 2.581 5 Y HA 0.443 4.989 4.550 -0.006 0.000 0.337 5 Y C -0.653 175.541 175.900 0.490 0.000 1.108 5 Y CA -1.260 57.159 58.100 0.532 0.000 1.033 5 Y CB 1.275 40.135 38.460 0.666 0.000 1.318 5 Y HN 0.003 nan 8.280 nan 0.000 0.459 6 L N 4.088 125.633 121.223 0.536 0.000 2.287 6 L HA 0.560 4.897 4.340 -0.006 0.000 0.287 6 L C -1.244 175.700 176.870 0.124 0.000 1.022 6 L CA -0.624 54.323 54.840 0.178 0.000 0.814 6 L CB 1.011 43.096 42.059 0.044 0.000 1.217 6 L HN 0.527 nan 8.230 nan 0.000 0.420 7 L N 4.208 125.404 121.223 -0.045 0.000 2.329 7 L HA 0.402 4.739 4.340 -0.006 0.000 0.279 7 L C -0.905 175.791 176.870 -0.291 0.000 1.014 7 L CA -0.861 53.821 54.840 -0.264 0.000 0.814 7 L CB 1.838 43.694 42.059 -0.339 0.000 1.257 7 L HN 0.420 nan 8.230 nan 0.000 0.424 8 Y N 2.031 121.931 120.300 -0.667 0.000 2.323 8 Y HA 0.448 4.996 4.550 -0.004 0.000 0.331 8 Y C -0.236 175.381 175.900 -0.472 0.000 1.092 8 Y CA -0.428 57.190 58.100 -0.804 0.000 1.150 8 Y CB 1.287 39.082 38.460 -1.108 0.000 1.200 8 Y HN 0.600 nan 8.280 nan 0.000 0.472 9 C N 5.543 124.268 119.300 -0.957 0.000 2.399 9 C HA 0.471 4.927 4.460 -0.006 0.000 0.348 9 C C -0.165 174.415 174.990 -0.684 0.000 1.183 9 C CA -1.158 57.499 59.018 -0.601 0.000 2.023 9 C CB 1.162 28.663 27.740 -0.398 0.000 2.361 9 C HN 0.841 nan 8.230 nan 0.000 0.521 10 K N 0.882 121.113 120.400 -0.281 0.000 2.276 10 K HA 0.120 4.437 4.320 -0.006 0.000 0.259 10 K C 1.355 177.856 176.600 -0.166 0.000 1.001 10 K CA -0.235 55.969 56.287 -0.138 0.000 0.927 10 K CB 0.394 32.863 32.500 -0.052 0.000 0.969 10 K HN 0.543 nan 8.250 nan 0.000 0.490 11 R N 0.393 120.852 120.500 -0.067 0.000 2.208 11 R HA -0.234 4.103 4.340 -0.006 0.000 0.262 11 R C 1.132 177.392 176.300 -0.067 0.000 1.166 11 R CA 2.119 58.190 56.100 -0.047 0.000 0.987 11 R CB -0.247 30.053 30.300 -0.000 0.000 0.887 11 R HN 0.890 nan 8.270 nan 0.000 0.459 12 G N -1.633 107.124 108.800 -0.071 0.000 4.765 12 G HA2 0.055 4.012 3.960 -0.006 0.000 0.276 12 G HA3 0.055 4.012 3.960 -0.006 0.000 0.276 12 G C 0.322 175.181 174.900 -0.068 0.000 0.986 12 G CA -0.388 44.675 45.100 -0.061 0.000 0.755 12 G HN 0.182 nan 8.290 nan 0.000 0.391 13 Q N 0.253 119.997 119.800 -0.094 0.000 2.198 13 Q HA 0.205 4.541 4.340 -0.006 0.000 0.209 13 Q C 1.920 177.861 176.000 -0.099 0.000 0.848 13 Q CA -0.432 55.316 55.803 -0.091 0.000 0.974 13 Q CB 0.830 29.509 28.738 -0.098 0.000 1.115 13 Q HN 0.403 nan 8.270 nan 0.000 0.494 14 L N 1.564 122.721 121.223 -0.109 0.000 1.989 14 L HA -0.283 4.054 4.340 -0.006 0.000 0.211 14 L C 2.519 179.362 176.870 -0.045 0.000 1.071 14 L CA 2.389 57.171 54.840 -0.095 0.000 0.749 14 L CB -0.573 41.430 42.059 -0.094 0.000 0.890 14 L HN 0.177 nan 8.230 nan 0.000 0.431 15 Q N -0.447 119.335 119.800 -0.029 0.000 2.045 15 Q HA -0.266 4.070 4.340 -0.006 0.000 0.206 15 Q C 2.312 178.312 176.000 0.000 0.000 0.991 15 Q CA 2.598 58.398 55.803 -0.005 0.000 0.851 15 Q CB -0.193 28.543 28.738 -0.004 0.000 0.911 15 Q HN 0.542 nan 8.270 nan 0.000 0.418 16 R N -0.174 120.315 120.500 -0.018 0.000 2.083 16 R HA -0.119 4.218 4.340 -0.006 0.000 0.237 16 R C 2.436 178.724 176.300 -0.019 0.000 1.137 16 R CA 1.242 57.331 56.100 -0.018 0.000 0.951 16 R CB -0.712 29.556 30.300 -0.053 0.000 0.851 16 R HN 0.381 nan 8.270 nan 0.000 0.434 17 A N 1.361 124.148 122.820 -0.055 0.000 1.908 17 A HA -0.259 4.058 4.320 -0.006 0.000 0.218 17 A C 2.185 179.787 177.584 0.030 0.000 1.181 17 A CA 1.545 53.552 52.037 -0.050 0.000 0.627 17 A CB -0.564 18.386 19.000 -0.084 0.000 0.818 17 A HN 0.433 nan 8.150 nan 0.000 0.445 18 Q N -0.306 119.513 119.800 0.032 0.000 2.124 18 Q HA -0.218 4.118 4.340 -0.006 0.000 0.202 18 Q C 1.882 177.931 176.000 0.082 0.000 0.977 18 Q CA 1.720 57.562 55.803 0.064 0.000 0.850 18 Q CB -0.168 28.608 28.738 0.063 0.000 0.901 18 Q HN 0.786 nan 8.270 nan 0.000 0.429 19 E N -0.566 119.683 120.200 0.081 0.000 2.051 19 E HA -0.236 4.110 4.350 -0.006 0.000 0.192 19 E C 1.962 178.628 176.600 0.109 0.000 0.991 19 E CA 1.224 57.675 56.400 0.086 0.000 0.799 19 E CB -0.241 29.510 29.700 0.085 0.000 0.748 19 E HN 0.481 nan 8.360 nan 0.000 0.449 20 H N 0.939 120.009 119.070 -0.000 0.000 2.251 20 H HA -0.097 4.456 4.556 -0.006 0.000 0.294 20 H C 2.165 177.490 175.328 -0.005 0.000 1.078 20 H CA 1.586 57.630 56.048 -0.007 0.000 1.246 20 H CB -0.421 29.331 29.762 -0.017 0.000 1.358 20 H HN 0.020 nan 8.280 nan 0.000 0.488 21 L N 0.246 121.546 121.223 0.128 0.000 2.351 21 L HA -0.180 4.157 4.340 -0.006 0.000 0.220 21 L C 1.983 178.881 176.870 0.048 0.000 1.127 21 L CA 1.332 56.211 54.840 0.066 0.000 0.786 21 L CB -0.263 41.842 42.059 0.076 0.000 0.914 21 L HN 0.440 nan 8.230 nan 0.000 0.443 22 E N -0.509 119.720 120.200 0.049 0.000 2.166 22 E HA -0.043 4.304 4.350 -0.006 0.000 0.192 22 E C 2.260 178.864 176.600 0.005 0.000 0.967 22 E CA 0.116 56.539 56.400 0.038 0.000 0.840 22 E CB 0.107 29.837 29.700 0.050 0.000 0.795 22 E HN 0.429 nan 8.360 nan 0.000 0.470 23 R N 1.096 121.584 120.500 -0.021 0.000 2.091 23 R HA -0.079 4.258 4.340 -0.006 0.000 0.238 23 R C 1.271 177.531 176.300 -0.066 0.000 1.136 23 R CA 0.814 56.879 56.100 -0.059 0.000 0.959 23 R CB -0.222 30.003 30.300 -0.124 0.000 0.856 23 R HN 0.168 nan 8.270 nan 0.000 0.437 24 Q N -0.416 119.342 119.800 -0.070 0.000 2.354 24 Q HA 0.196 4.532 4.340 -0.006 0.000 0.244 24 Q C 0.724 176.711 176.000 -0.022 0.000 0.969 24 Q CA -0.181 55.589 55.803 -0.056 0.000 0.885 24 Q CB 1.332 30.035 28.738 -0.059 0.000 1.241 24 Q HN 0.256 nan 8.270 nan 0.000 0.461 25 A N 2.493 125.303 122.820 -0.017 0.000 2.245 25 A HA -0.044 4.273 4.320 -0.006 0.000 0.217 25 A C 0.497 178.094 177.584 0.022 0.000 1.171 25 A CA 0.418 52.456 52.037 0.001 0.000 0.688 25 A CB -0.469 18.531 19.000 -0.000 0.000 0.781 25 A HN 0.454 nan 8.150 nan 0.000 0.479 26 V N 1.309 121.245 119.914 0.035 0.000 2.740 26 V HA 0.063 4.179 4.120 -0.006 0.000 0.303 26 V C 0.026 176.166 176.094 0.075 0.000 1.054 26 V CA -0.695 61.652 62.300 0.077 0.000 1.106 26 V CB 0.324 32.212 31.823 0.109 0.000 0.957 26 V HN 0.413 nan 8.190 nan 0.000 0.486 27 N N 2.180 120.914 118.700 0.056 0.000 2.419 27 N HA 0.370 5.106 4.740 -0.006 0.000 0.264 27 N C -0.543 175.081 175.510 0.189 0.000 1.031 27 N CA -0.199 52.897 53.050 0.077 0.000 0.951 27 N CB 1.262 39.741 38.487 -0.014 0.000 1.101 27 N HN 0.714 nan 8.380 nan 0.000 0.488 28 C N 1.947 121.389 119.300 0.237 0.000 2.399 28 C HA 0.614 5.070 4.460 -0.006 0.000 0.348 28 C C 0.330 175.541 174.990 0.368 0.000 1.183 28 C CA -0.809 58.398 59.018 0.315 0.000 2.023 28 C CB 0.855 28.723 27.740 0.213 0.000 2.361 28 C HN 0.564 nan 8.230 nan 0.000 0.521 29 L N 2.286 123.762 121.223 0.422 0.000 2.555 29 L HA 0.566 4.903 4.340 -0.006 0.000 0.264 29 L C -0.662 176.428 176.870 0.368 0.000 0.972 29 L CA 0.044 55.088 54.840 0.341 0.000 0.876 29 L CB 0.988 43.206 42.059 0.265 0.000 1.216 29 L HN 0.850 nan 8.230 nan 0.000 0.415 30 A N 5.956 128.921 122.820 0.242 0.000 2.664 30 A HA 0.715 5.032 4.320 -0.006 0.000 0.338 30 A C -2.564 175.095 177.584 0.125 0.000 1.280 30 A CA -1.253 50.914 52.037 0.217 0.000 0.809 30 A CB 0.109 19.199 19.000 0.150 0.000 1.114 30 A HN 0.465 nan 8.150 nan 0.000 0.479 31 P HA 0.250 nan 4.420 nan 0.000 0.268 31 P C -0.167 177.108 177.300 -0.041 0.000 1.208 31 P CA 0.221 63.319 63.100 -0.004 0.000 0.777 31 P CB 0.404 32.065 31.700 -0.065 0.000 0.875 32 M N 1.916 121.492 119.600 -0.041 0.000 2.664 32 M HA 0.502 4.979 4.480 -0.006 0.000 0.314 32 M C -0.469 175.803 176.300 -0.046 0.000 1.200 32 M CA -0.791 54.485 55.300 -0.039 0.000 0.916 32 M CB 1.939 34.529 32.600 -0.018 0.000 1.717 32 M HN 0.270 nan 8.290 nan 0.000 0.470 33 I N 1.406 121.956 120.570 -0.035 0.000 2.545 33 I HA 0.400 4.567 4.170 -0.006 0.000 0.292 33 I C -0.910 175.199 176.117 -0.013 0.000 1.040 33 I CA -0.150 61.141 61.300 -0.015 0.000 1.068 33 I CB 2.252 40.263 38.000 0.018 0.000 1.251 33 I HN 0.608 nan 8.210 nan 0.000 0.424 34 T N 8.152 122.692 114.554 -0.022 0.000 2.744 34 T HA 0.621 4.967 4.350 -0.006 0.000 0.291 34 T C -0.088 174.607 174.700 -0.009 0.000 0.957 34 T CA -0.253 61.836 62.100 -0.018 0.000 1.002 34 T CB 0.722 69.573 68.868 -0.028 0.000 0.919 34 T HN 0.362 nan 8.240 nan 0.000 0.468 35 L N 2.105 123.329 121.223 0.001 0.000 2.371 35 L HA 0.505 4.842 4.340 -0.006 0.000 0.262 35 L C 0.232 177.106 176.870 0.006 0.000 1.006 35 L CA -0.946 53.899 54.840 0.008 0.000 0.818 35 L CB 2.265 44.336 42.059 0.020 0.000 1.354 35 L HN 0.470 nan 8.230 nan 0.000 0.415 36 E N 3.790 123.994 120.200 0.007 0.000 2.014 36 E HA 0.173 4.520 4.350 -0.006 0.000 0.275 36 E C -1.194 175.412 176.600 0.010 0.000 0.997 36 E CA -0.172 56.231 56.400 0.006 0.000 0.804 36 E CB 0.965 30.667 29.700 0.004 0.000 1.090 36 E HN 0.370 nan 8.360 nan 0.000 0.401 37 K N 4.579 124.985 120.400 0.010 0.000 2.221 37 K HA 0.394 4.711 4.320 -0.006 0.000 0.243 37 K C -0.281 176.325 176.600 0.010 0.000 0.968 37 K CA -0.809 55.486 56.287 0.012 0.000 0.846 37 K CB 1.164 33.673 32.500 0.015 0.000 1.141 37 K HN 0.461 nan 8.250 nan 0.000 0.434 38 I N 3.900 124.476 120.570 0.011 0.000 2.322 38 I HA -0.011 4.156 4.170 -0.006 0.000 0.292 38 I C 1.082 177.205 176.117 0.010 0.000 1.060 38 I CA -0.345 60.960 61.300 0.009 0.000 1.309 38 I CB 1.288 39.294 38.000 0.009 0.000 1.415 38 I HN 0.471 nan 8.210 nan 0.000 0.492 39 V N 6.725 126.644 119.914 0.008 0.000 2.326 39 V HA 0.062 4.178 4.120 -0.006 0.000 0.237 39 V C 0.999 177.098 176.094 0.007 0.000 1.044 39 V CA 1.049 63.353 62.300 0.008 0.000 1.035 39 V CB -0.192 31.635 31.823 0.007 0.000 0.675 39 V HN 0.671 nan 8.190 nan 0.000 0.470 40 R N -0.334 120.170 120.500 0.006 0.000 2.639 40 R HA 0.417 4.753 4.340 -0.006 0.000 0.273 40 R C 0.797 177.101 176.300 0.005 0.000 1.732 40 R CA 0.476 56.579 56.100 0.006 0.000 1.586 40 R CB 0.801 31.104 30.300 0.005 0.000 1.263 40 R HN 0.574 nan 8.270 nan 0.000 0.615 41 G N 1.514 110.317 108.800 0.006 0.000 2.228 41 G HA2 -0.360 3.596 3.960 -0.006 0.000 0.270 41 G HA3 -0.360 3.596 3.960 -0.006 0.000 0.270 41 G C 0.182 175.085 174.900 0.005 0.000 0.976 41 G CA 0.647 45.750 45.100 0.005 0.000 0.636 41 G HN 0.381 nan 8.290 nan 0.000 0.542 42 K N -0.167 120.235 120.400 0.005 0.000 2.156 42 K HA 0.489 4.806 4.320 -0.006 0.000 0.254 42 K C 0.250 176.853 176.600 0.005 0.000 0.950 42 K CA -0.940 55.349 56.287 0.004 0.000 0.849 42 K CB 1.306 33.808 32.500 0.003 0.000 1.100 42 K HN 0.085 nan 8.250 nan 0.000 0.434 43 R N 1.723 122.226 120.500 0.004 0.000 3.657 43 R HA 0.112 4.449 4.340 -0.006 0.000 0.220 43 R C -0.576 175.726 176.300 0.003 0.000 1.548 43 R CA -0.070 56.033 56.100 0.004 0.000 1.465 43 R CB -0.034 30.268 30.300 0.004 0.000 1.330 43 R HN 0.480 nan 8.270 nan 0.000 0.707 44 T N 1.112 115.668 114.554 0.004 0.000 2.817 44 T HA 0.298 4.645 4.350 -0.006 0.000 0.293 44 T C 0.544 175.246 174.700 0.002 0.000 0.964 44 T CA -0.552 61.550 62.100 0.002 0.000 1.085 44 T CB 1.565 70.434 68.868 0.003 0.000 0.921 44 T HN 0.424 nan 8.240 nan 0.000 0.502 45 A N 3.321 126.141 122.820 -0.000 0.000 2.445 45 A HA 0.576 4.893 4.320 -0.006 0.000 0.242 45 A C 0.001 177.584 177.584 -0.001 0.000 1.075 45 A CA -0.376 51.660 52.037 -0.001 0.000 0.777 45 A CB 0.147 19.144 19.000 -0.005 0.000 1.013 45 A HN 0.705 nan 8.150 nan 0.000 0.493 46 V N 0.966 120.880 119.914 0.000 0.000 3.078 46 V HA 0.688 4.805 4.120 -0.006 0.000 0.311 46 V C -0.032 176.061 176.094 -0.001 0.000 1.138 46 V CA -0.195 62.105 62.300 0.001 0.000 1.007 46 V CB 2.430 34.256 31.823 0.006 0.000 1.045 46 V HN 1.206 nan 8.190 nan 0.000 0.432 47 S N 1.309 117.008 115.700 -0.001 0.000 2.596 47 S HA 0.745 5.212 4.470 -0.006 0.000 0.318 47 S C -0.787 173.813 174.600 0.000 0.000 1.097 47 S CA -0.652 57.545 58.200 -0.004 0.000 1.080 47 S CB 1.305 64.501 63.200 -0.007 0.000 0.991 47 S HN 0.941 nan 8.310 nan 0.000 0.471 48 E N 2.261 122.461 120.200 0.000 0.000 2.378 48 E HA 0.668 5.015 4.350 -0.006 0.000 0.265 48 E C -3.202 173.396 176.600 -0.004 0.000 0.932 48 E CA -2.855 53.548 56.400 0.005 0.000 0.795 48 E CB 1.016 30.724 29.700 0.014 0.000 1.296 48 E HN 0.304 nan 8.360 nan 0.000 0.438 49 P HA 0.054 nan 4.420 nan 0.000 0.271 49 P C 0.552 177.816 177.300 -0.060 0.000 1.216 49 P CA -0.148 62.947 63.100 -0.009 0.000 0.771 49 P CB 0.750 32.469 31.700 0.032 0.000 0.864 50 L N 2.745 123.852 121.223 -0.193 0.000 1.956 50 L HA -0.108 4.229 4.340 -0.006 0.000 0.216 50 L C 0.459 177.089 176.870 -0.401 0.000 1.073 50 L CA 1.902 56.470 54.840 -0.453 0.000 0.762 50 L CB -0.210 41.288 42.059 -0.935 0.000 0.889 50 L HN 0.353 nan 8.230 nan 0.000 0.433 51 F N -0.836 119.190 119.950 0.126 0.000 2.359 51 F HA 0.363 4.887 4.527 -0.005 0.000 0.370 51 F C -1.591 174.342 175.800 0.221 0.000 1.077 51 F CA -2.276 55.797 58.000 0.123 0.000 1.136 51 F CB 0.147 39.155 39.000 0.014 0.000 1.387 51 F HN -0.078 nan 8.300 nan 0.000 0.468 52 P HA -0.343 nan 4.420 nan 0.000 0.247 52 P C 0.677 178.089 177.300 0.187 0.000 0.966 52 P CA 1.332 64.564 63.100 0.220 0.000 1.099 52 P CB 0.285 32.119 31.700 0.224 0.000 0.721 53 N N -1.354 117.375 118.700 0.049 0.000 2.678 53 N HA -0.084 4.653 4.740 -0.006 0.000 0.199 53 N C -0.045 175.268 175.510 -0.328 0.000 1.353 53 N CA 0.772 53.663 53.050 -0.265 0.000 0.916 53 N CB -0.551 37.514 38.487 -0.703 0.000 1.057 53 N HN 0.346 nan 8.380 nan 0.000 0.449 54 Y N 0.200 120.491 120.300 -0.014 0.000 2.335 54 Y HA 0.432 4.979 4.550 -0.006 0.000 0.323 54 Y C 0.299 176.184 175.900 -0.026 0.000 1.224 54 Y CA -0.718 57.361 58.100 -0.036 0.000 1.241 54 Y CB 1.192 39.646 38.460 -0.009 0.000 1.235 54 Y HN -0.102 nan 8.280 nan 0.000 0.492 55 L N 3.096 124.366 121.223 0.078 0.000 2.491 55 L HA 0.507 4.843 4.340 -0.006 0.000 0.267 55 L C -1.776 175.178 176.870 0.139 0.000 0.971 55 L CA -0.360 54.554 54.840 0.123 0.000 0.857 55 L CB 0.452 42.558 42.059 0.077 0.000 1.226 55 L HN 0.407 nan 8.230 nan 0.000 0.408 56 F N 4.358 124.512 119.950 0.341 0.000 2.484 56 F HA 0.529 5.052 4.527 -0.007 0.000 0.360 56 F C 0.264 176.423 175.800 0.599 0.000 1.101 56 F CA 0.027 58.302 58.000 0.459 0.000 1.251 56 F CB 1.222 40.419 39.000 0.329 0.000 1.132 56 F HN 0.122 nan 8.300 nan 0.000 0.570 57 V N 2.676 123.102 119.914 0.853 0.000 2.760 57 V HA 0.318 4.434 4.120 -0.006 0.000 0.309 57 V C -0.644 175.660 176.094 0.351 0.000 1.077 57 V CA -1.043 61.627 62.300 0.618 0.000 0.910 57 V CB 1.930 34.077 31.823 0.541 0.000 1.008 57 V HN 0.674 nan 8.190 nan 0.000 0.424 58 E N 3.943 124.023 120.200 -0.198 0.000 2.129 58 E HA 0.691 5.038 4.350 -0.006 0.000 0.268 58 E C -1.584 174.932 176.600 -0.141 0.000 0.900 58 E CA -0.331 55.661 56.400 -0.680 0.000 0.755 58 E CB 1.587 30.303 29.700 -1.640 0.000 1.117 58 E HN 0.599 nan 8.360 nan 0.000 0.410 59 F N 0.507 120.435 119.950 -0.036 0.000 2.831 59 F HA 0.496 5.019 4.527 -0.006 0.000 0.318 59 F C -1.410 174.440 175.800 0.083 0.000 1.174 59 F CA -1.274 56.737 58.000 0.018 0.000 0.918 59 F CB 1.174 40.213 39.000 0.065 0.000 1.364 59 F HN 0.131 nan 8.300 nan 0.000 0.475 60 D N 1.440 122.066 120.400 0.377 0.000 2.344 60 D HA 0.492 5.128 4.640 -0.006 0.000 0.239 60 D C -2.026 174.528 176.300 0.423 0.000 1.064 60 D CA -2.216 51.921 54.000 0.229 0.000 0.829 60 D CB 2.262 43.132 40.800 0.118 0.000 1.129 60 D HN 0.176 nan 8.370 nan 0.000 0.506 61 P HA -0.239 nan 4.420 nan 0.000 0.218 61 P C 0.724 178.161 177.300 0.229 0.000 1.154 61 P CA 1.259 64.564 63.100 0.342 0.000 0.872 61 P CB 0.222 32.043 31.700 0.201 0.000 0.790 62 E N -0.888 119.403 120.200 0.152 0.000 2.152 62 E HA -0.060 4.287 4.350 -0.006 0.000 0.192 62 E C 1.953 178.580 176.600 0.045 0.000 0.983 62 E CA 1.125 57.581 56.400 0.093 0.000 0.818 62 E CB -0.563 29.178 29.700 0.068 0.000 0.758 62 E HN 0.220 nan 8.360 nan 0.000 0.467 63 V N 0.732 120.680 119.914 0.057 0.000 2.725 63 V HA 0.047 4.164 4.120 -0.006 0.000 0.247 63 V C 1.340 177.394 176.094 -0.067 0.000 1.058 63 V CA 0.811 63.115 62.300 0.007 0.000 1.080 63 V CB 0.042 31.887 31.823 0.038 0.000 0.713 63 V HN 0.105 nan 8.190 nan 0.000 0.465 64 I N 1.276 121.808 120.570 -0.063 0.000 2.649 64 I HA 0.287 4.454 4.170 -0.006 0.000 0.275 64 I C -0.423 175.516 176.117 -0.296 0.000 1.180 64 I CA -0.697 60.451 61.300 -0.254 0.000 1.049 64 I CB 0.917 38.742 38.000 -0.291 0.000 1.234 64 I HN 0.309 nan 8.210 nan 0.000 0.506 65 H N 1.360 120.372 119.070 -0.098 0.000 2.597 65 H HA 0.381 4.933 4.556 -0.006 0.000 0.370 65 H C 1.196 176.424 175.328 -0.166 0.000 1.281 65 H CA -0.515 55.492 56.048 -0.069 0.000 1.422 65 H CB 0.003 29.756 29.762 -0.015 0.000 1.524 65 H HN 0.299 nan 8.280 nan 0.000 0.607 66 T N 0.801 115.409 114.554 0.089 0.000 2.616 66 T HA -0.320 4.026 4.350 -0.006 0.000 0.261 66 T C 1.776 176.603 174.700 0.212 0.000 1.105 66 T CA 3.361 65.486 62.100 0.042 0.000 1.159 66 T CB -0.929 67.799 68.868 -0.234 0.000 0.856 66 T HN 0.860 nan 8.240 nan 0.000 0.449 67 T N 1.548 116.190 114.554 0.146 0.000 2.624 67 T HA -0.233 4.114 4.350 -0.006 0.000 0.266 67 T C 2.110 176.901 174.700 0.153 0.000 1.050 67 T CA 2.235 64.410 62.100 0.125 0.000 1.163 67 T CB -1.265 67.618 68.868 0.025 0.000 0.861 67 T HN 0.536 nan 8.240 nan 0.000 0.443 68 T N 2.748 117.402 114.554 0.168 0.000 2.674 68 T HA 0.023 4.370 4.350 -0.006 0.000 0.265 68 T C 2.073 176.771 174.700 -0.004 0.000 1.039 68 T CA 1.239 63.359 62.100 0.033 0.000 1.150 68 T CB -0.499 68.322 68.868 -0.079 0.000 0.864 68 T HN 0.356 nan 8.240 nan 0.000 0.427 69 I N 2.180 122.725 120.570 -0.042 0.000 2.315 69 I HA -0.218 3.948 4.170 -0.006 0.000 0.251 69 I C 2.287 178.380 176.117 -0.040 0.000 1.125 69 I CA 1.235 62.491 61.300 -0.072 0.000 1.392 69 I CB -0.908 37.036 38.000 -0.093 0.000 1.065 69 I HN 0.295 nan 8.210 nan 0.000 0.424 70 N N 1.586 120.311 118.700 0.041 0.000 2.142 70 N HA -0.113 4.624 4.740 -0.006 0.000 0.186 70 N C 1.997 177.507 175.510 -0.000 0.000 1.023 70 N CA 1.587 54.650 53.050 0.022 0.000 0.852 70 N CB -0.190 38.358 38.487 0.101 0.000 0.998 70 N HN 0.363 nan 8.380 nan 0.000 0.424 71 A N 0.856 123.685 122.820 0.016 0.000 2.076 71 A HA -0.076 4.241 4.320 -0.006 0.000 0.220 71 A C 0.962 178.540 177.584 -0.010 0.000 1.160 71 A CA 0.887 52.930 52.037 0.009 0.000 0.653 71 A CB -0.892 18.122 19.000 0.023 0.000 0.801 71 A HN 0.220 nan 8.150 nan 0.000 0.455 72 T N 2.028 116.573 114.554 -0.015 0.000 2.738 72 T HA 0.127 4.473 4.350 -0.006 0.000 0.277 72 T C 0.336 174.973 174.700 -0.105 0.000 0.981 72 T CA 0.055 62.137 62.100 -0.031 0.000 1.211 72 T CB -0.193 68.662 68.868 -0.022 0.000 0.932 72 T HN 0.402 nan 8.240 nan 0.000 0.522 73 R N 2.613 122.997 120.500 -0.192 0.000 2.488 73 R HA 0.271 4.607 4.340 -0.006 0.000 0.317 73 R C 1.560 177.756 176.300 -0.174 0.000 0.941 73 R CA 0.974 56.958 56.100 -0.193 0.000 1.076 73 R CB -0.224 29.917 30.300 -0.265 0.000 0.917 73 R HN 1.038 nan 8.270 nan 0.000 0.407 74 G N 1.452 110.180 108.800 -0.122 0.000 2.284 74 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.201 74 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.201 74 G C -0.040 174.784 174.900 -0.126 0.000 0.998 74 G CA -0.378 44.650 45.100 -0.120 0.000 0.651 74 G HN 0.421 nan 8.290 nan 0.000 0.489 75 V N 2.992 122.836 119.914 -0.115 0.000 2.427 75 V HA 0.497 4.613 4.120 -0.006 0.000 0.268 75 V C 1.679 177.737 176.094 -0.061 0.000 1.046 75 V CA 0.829 63.051 62.300 -0.131 0.000 0.970 75 V CB 1.130 32.860 31.823 -0.155 0.000 1.001 75 V HN 0.734 nan 8.190 nan 0.000 0.476 76 S N 3.993 119.684 115.700 -0.015 0.000 2.387 76 S HA 0.041 4.508 4.470 -0.006 0.000 0.221 76 S C 0.625 175.359 174.600 0.223 0.000 1.041 76 S CA 0.770 59.057 58.200 0.145 0.000 0.959 76 S CB 0.012 63.423 63.200 0.351 0.000 0.843 76 S HN 0.972 nan 8.310 nan 0.000 0.488 77 H N -2.171 116.919 119.070 0.033 0.000 2.950 77 H HA 0.477 5.029 4.556 -0.006 0.000 0.307 77 H C -1.896 173.439 175.328 0.011 0.000 1.403 77 H CA -1.099 54.977 56.048 0.046 0.000 1.145 77 H CB -0.072 29.735 29.762 0.075 0.000 1.844 77 H HN 0.230 nan 8.280 nan 0.000 0.515 78 F N 0.629 120.690 119.950 0.186 0.000 2.399 78 F HA 0.406 4.929 4.527 -0.007 0.000 0.328 78 F C 0.631 176.582 175.800 0.251 0.000 1.084 78 F CA -0.661 57.433 58.000 0.157 0.000 1.053 78 F CB 1.772 40.870 39.000 0.164 0.000 1.209 78 F HN 0.240 nan 8.300 nan 0.000 0.502 79 V N 3.751 123.956 119.914 0.486 0.000 2.732 79 V HA 0.398 4.515 4.120 -0.006 0.000 0.297 79 V C -0.105 176.205 176.094 0.360 0.000 1.060 79 V CA -0.606 61.930 62.300 0.393 0.000 1.038 79 V CB 1.139 33.151 31.823 0.315 0.000 1.003 79 V HN 0.629 nan 8.190 nan 0.000 0.481 80 R N 2.454 123.115 120.500 0.268 0.000 2.621 80 R HA 0.420 4.756 4.340 -0.006 0.000 0.292 80 R C -0.267 176.156 176.300 0.204 0.000 0.969 80 R CA -0.573 55.657 56.100 0.218 0.000 0.887 80 R CB 1.945 32.331 30.300 0.144 0.000 1.180 80 R HN 0.659 nan 8.270 nan 0.000 0.450 81 F N 1.527 121.529 119.950 0.087 0.000 2.324 81 F HA 0.314 4.836 4.527 -0.007 0.000 0.260 81 F C 1.212 177.038 175.800 0.044 0.000 1.073 81 F CA 0.660 58.696 58.000 0.060 0.000 1.073 81 F CB -0.385 38.650 39.000 0.058 0.000 1.114 81 F HN 0.648 nan 8.300 nan 0.000 0.588 82 G N 0.830 109.661 108.800 0.052 0.000 2.255 82 G HA2 0.303 4.260 3.960 -0.006 0.000 0.267 82 G HA3 0.303 4.260 3.960 -0.006 0.000 0.267 82 G C 0.969 175.842 174.900 -0.045 0.000 1.177 82 G CA 0.224 45.281 45.100 -0.072 0.000 1.027 82 G HN 0.829 nan 8.290 nan 0.000 0.437 83 A N 3.500 126.258 122.820 -0.103 0.000 1.906 83 A HA -0.265 4.051 4.320 -0.006 0.000 0.222 83 A C 2.815 180.396 177.584 -0.005 0.000 1.282 83 A CA 2.848 54.856 52.037 -0.048 0.000 0.675 83 A CB -1.096 17.869 19.000 -0.060 0.000 0.838 83 A HN 0.962 nan 8.150 nan 0.000 0.469 84 S N 0.088 115.783 115.700 -0.008 0.000 2.378 84 S HA -0.058 4.409 4.470 -0.006 0.000 0.221 84 S C -1.470 173.139 174.600 0.014 0.000 1.037 84 S CA 0.861 59.061 58.200 0.001 0.000 1.069 84 S CB -1.337 61.861 63.200 -0.003 0.000 1.006 84 S HN 0.388 nan 8.310 nan 0.000 0.423 85 P HA 0.166 nan 4.420 nan 0.000 0.264 85 P C -1.134 176.206 177.300 0.066 0.000 1.179 85 P CA 0.314 63.442 63.100 0.047 0.000 0.763 85 P CB 0.362 32.120 31.700 0.096 0.000 0.806 86 A N 4.142 126.957 122.820 -0.009 0.000 2.371 86 A HA 0.418 4.734 4.320 -0.006 0.000 0.257 86 A C 0.320 178.027 177.584 0.205 0.000 1.089 86 A CA -0.498 51.537 52.037 -0.003 0.000 0.794 86 A CB -0.271 18.380 19.000 -0.581 0.000 1.029 86 A HN 0.484 nan 8.150 nan 0.000 0.488 87 I N 0.921 121.687 120.570 0.325 0.000 2.612 87 I HA 0.338 4.505 4.170 -0.006 0.000 0.295 87 I C -0.459 175.866 176.117 0.346 0.000 1.011 87 I CA -0.795 60.696 61.300 0.319 0.000 1.326 87 I CB 1.252 39.423 38.000 0.285 0.000 1.427 87 I HN 0.229 nan 8.210 nan 0.000 0.537 88 V N 5.176 125.172 119.914 0.137 0.000 2.318 88 V HA 0.278 4.394 4.120 -0.006 0.000 0.271 88 V C -2.270 173.860 176.094 0.060 0.000 1.030 88 V CA -1.662 60.587 62.300 -0.084 0.000 0.844 88 V CB 0.597 32.340 31.823 -0.134 0.000 1.015 88 V HN 0.584 nan 8.190 nan 0.000 0.460 89 P HA 0.214 nan 4.420 nan 0.000 0.275 89 P C 0.014 177.449 177.300 0.225 0.000 1.227 89 P CA 0.021 63.264 63.100 0.239 0.000 0.781 89 P CB 0.544 32.440 31.700 0.326 0.000 0.906 90 S N 2.036 117.768 115.700 0.053 0.000 2.563 90 S HA 0.106 4.573 4.470 -0.006 0.000 0.284 90 S C 1.686 176.387 174.600 0.168 0.000 1.331 90 S CA 0.053 58.294 58.200 0.068 0.000 1.047 90 S CB 0.412 63.613 63.200 0.002 0.000 0.859 90 S HN 0.562 nan 8.310 nan 0.000 0.514 91 A N 2.704 125.639 122.820 0.192 0.000 1.958 91 A HA -0.115 4.202 4.320 -0.006 0.000 0.221 91 A C 1.993 179.664 177.584 0.146 0.000 1.178 91 A CA 1.888 54.059 52.037 0.224 0.000 0.642 91 A CB -0.962 18.127 19.000 0.148 0.000 0.816 91 A HN 0.693 nan 8.150 nan 0.000 0.453 92 V N -0.282 119.684 119.914 0.086 0.000 2.548 92 V HA -0.204 3.912 4.120 -0.006 0.000 0.249 92 V C 2.310 178.416 176.094 0.019 0.000 1.055 92 V CA 1.700 64.041 62.300 0.069 0.000 1.065 92 V CB -0.687 31.181 31.823 0.076 0.000 0.681 92 V HN 0.571 nan 8.190 nan 0.000 0.462 93 I N -0.560 119.973 120.570 -0.061 0.000 2.252 93 I HA -0.215 3.952 4.170 -0.006 0.000 0.245 93 I C 2.596 178.524 176.117 -0.315 0.000 1.102 93 I CA 1.373 62.621 61.300 -0.087 0.000 1.385 93 I CB -0.592 37.259 38.000 -0.249 0.000 1.064 93 I HN 0.356 nan 8.210 nan 0.000 0.414 94 H N 0.816 119.742 119.070 -0.239 0.000 2.353 94 H HA -0.148 4.405 4.556 -0.004 0.000 0.300 94 H C 2.254 177.319 175.328 -0.438 0.000 1.090 94 H CA 1.410 57.153 56.048 -0.510 0.000 1.327 94 H CB -0.409 28.938 29.762 -0.692 0.000 1.383 94 H HN 0.485 nan 8.280 nan 0.000 0.508 95 Q N 0.330 120.036 119.800 -0.156 0.000 1.985 95 Q HA -0.163 4.174 4.340 -0.006 0.000 0.207 95 Q C 2.485 178.076 176.000 -0.682 0.000 0.996 95 Q CA 1.433 57.128 55.803 -0.179 0.000 0.851 95 Q CB -0.298 28.512 28.738 0.121 0.000 0.921 95 Q HN 0.205 nan 8.270 nan 0.000 0.418 96 L N 0.446 121.346 121.223 -0.538 0.000 2.351 96 L HA -0.214 4.122 4.340 -0.006 0.000 0.220 96 L C 2.355 178.670 176.870 -0.925 0.000 1.127 96 L CA 1.190 55.617 54.840 -0.689 0.000 0.786 96 L CB -0.414 41.403 42.059 -0.404 0.000 0.914 96 L HN 0.138 nan 8.230 nan 0.000 0.443 97 S N -1.593 113.572 115.700 -0.890 0.000 2.371 97 S HA -0.074 4.393 4.470 -0.006 0.000 0.224 97 S C 1.760 176.121 174.600 -0.399 0.000 1.029 97 S CA 0.890 58.696 58.200 -0.657 0.000 0.978 97 S CB 0.028 62.884 63.200 -0.573 0.000 0.833 97 S HN 0.175 nan 8.310 nan 0.000 0.466 98 V N 1.733 121.365 119.914 -0.469 0.000 2.259 98 V HA -0.148 3.968 4.120 -0.006 0.000 0.226 98 V C 2.063 177.995 176.094 -0.270 0.000 1.016 98 V CA 2.126 64.238 62.300 -0.314 0.000 1.000 98 V CB -1.424 30.278 31.823 -0.201 0.000 0.647 98 V HN 0.708 nan 8.190 nan 0.000 0.466 99 Y N 0.845 121.072 120.300 -0.122 0.000 2.263 99 Y HA 0.152 4.699 4.550 -0.005 0.000 0.292 99 Y C 1.502 177.315 175.900 -0.144 0.000 1.130 99 Y CA -0.038 57.995 58.100 -0.112 0.000 1.179 99 Y CB -1.008 37.405 38.460 -0.079 0.000 0.998 99 Y HN 0.109 nan 8.280 nan 0.000 0.532 116 V N 2.359 122.277 119.914 0.007 0.000 3.141 116 V HA -0.020 4.097 4.120 -0.006 0.000 0.265 116 V C 1.773 177.782 176.094 -0.142 0.000 1.126 116 V CA 1.394 63.653 62.300 -0.068 0.000 1.141 116 V CB -0.381 31.417 31.823 -0.041 0.000 0.743 116 V HN 0.296 nan 8.190 nan 0.000 0.492 117 I N -1.559 118.866 120.570 -0.241 0.000 4.323 117 I HA 0.147 4.313 4.170 -0.006 0.000 0.328 117 I C 1.860 177.675 176.117 -0.503 0.000 1.310 117 I CA 0.395 61.343 61.300 -0.586 0.000 1.186 117 I CB 0.622 37.920 38.000 -1.170 0.000 1.130 117 I HN 0.198 nan 8.210 nan 0.000 0.411 118 I N 0.688 121.212 120.570 -0.077 0.000 2.162 118 I HA -0.238 3.928 4.170 -0.006 0.000 0.238 118 I C 2.422 178.522 176.117 -0.028 0.000 1.076 118 I CA 1.625 63.014 61.300 0.148 0.000 1.353 118 I CB 0.010 38.135 38.000 0.209 0.000 1.063 118 I HN 0.124 nan 8.210 nan 0.000 0.408 119 T N 0.220 114.690 114.554 -0.139 0.000 2.701 119 T HA -0.162 4.184 4.350 -0.006 0.000 0.263 119 T C 1.557 176.036 174.700 -0.369 0.000 1.040 119 T CA 1.264 63.134 62.100 -0.382 0.000 1.147 119 T CB -0.327 68.202 68.868 -0.565 0.000 0.865 119 T HN 0.374 nan 8.240 nan 0.000 0.426 120 E N 0.591 120.638 120.200 -0.254 0.000 2.472 120 E HA 0.001 4.348 4.350 -0.006 0.000 0.200 120 E C 2.199 178.774 176.600 -0.042 0.000 1.046 120 E CA 0.542 56.873 56.400 -0.115 0.000 0.871 120 E CB -0.151 29.486 29.700 -0.105 0.000 0.806 120 E HN 0.567 nan 8.360 nan 0.000 0.533 121 G N 1.349 110.108 108.800 -0.068 0.000 2.497 121 G HA2 0.016 3.972 3.960 -0.006 0.000 0.210 121 G HA3 0.016 3.972 3.960 -0.006 0.000 0.210 121 G C 1.688 176.574 174.900 -0.024 0.000 1.177 121 G CA 0.496 45.558 45.100 -0.063 0.000 0.822 121 G HN 0.295 nan 8.290 nan 0.000 0.550 122 A N 0.714 123.558 122.820 0.039 0.000 1.865 122 A HA 0.097 4.414 4.320 -0.006 0.000 0.217 122 A C 2.090 179.868 177.584 0.324 0.000 1.191 122 A CA 1.321 53.447 52.037 0.149 0.000 0.623 122 A CB -0.703 18.443 19.000 0.243 0.000 0.826 122 A HN 0.200 nan 8.150 nan 0.000 0.444 123 F N 0.522 120.528 119.950 0.094 0.000 2.048 123 F HA -0.240 4.282 4.527 -0.007 0.000 0.300 123 F C 2.534 178.387 175.800 0.087 0.000 1.221 123 F CA 1.993 60.057 58.000 0.106 0.000 1.214 123 F CB -1.286 37.752 39.000 0.064 0.000 0.941 123 F HN 0.408 nan 8.300 nan 0.000 0.531 124 E N -0.366 120.007 120.200 0.289 0.000 2.147 124 E HA -0.211 4.136 4.350 -0.006 0.000 0.199 124 E C 2.392 179.018 176.600 0.043 0.000 1.005 124 E CA 1.034 57.512 56.400 0.129 0.000 0.810 124 E CB -0.776 28.977 29.700 0.089 0.000 0.736 124 E HN 0.569 nan 8.360 nan 0.000 0.460 125 G N 0.833 109.621 108.800 -0.020 0.000 2.459 125 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.217 125 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.217 125 G C 1.310 176.059 174.900 -0.251 0.000 1.183 125 G CA 0.586 45.569 45.100 -0.194 0.000 0.776 125 G HN 0.190 nan 8.290 nan 0.000 0.552 126 F N 0.701 120.608 119.950 -0.073 0.000 2.325 126 F HA 0.012 4.538 4.527 -0.001 0.000 0.299 126 F C 3.102 178.838 175.800 -0.107 0.000 1.090 126 F CA 1.032 58.910 58.000 -0.203 0.000 1.392 126 F CB 0.015 38.926 39.000 -0.147 0.000 1.053 126 F HN 0.139 nan 8.300 nan 0.000 0.521 127 Q N 0.122 120.041 119.800 0.198 0.000 2.061 127 Q HA -0.234 4.103 4.340 -0.006 0.000 0.204 127 Q C 2.501 178.576 176.000 0.125 0.000 0.984 127 Q CA 1.794 57.708 55.803 0.185 0.000 0.846 127 Q CB -0.422 28.379 28.738 0.104 0.000 0.902 127 Q HN 0.452 nan 8.270 nan 0.000 0.421 128 A N 0.366 123.213 122.820 0.044 0.000 1.930 128 A HA -0.142 4.174 4.320 -0.006 0.000 0.217 128 A C 2.007 179.593 177.584 0.003 0.000 1.175 128 A CA 1.034 53.080 52.037 0.015 0.000 0.627 128 A CB -0.517 18.469 19.000 -0.022 0.000 0.815 128 A HN 0.320 nan 8.150 nan 0.000 0.443 129 I N -1.707 118.826 120.570 -0.061 0.000 2.252 129 I HA -0.212 3.954 4.170 -0.006 0.000 0.245 129 I C 1.858 177.952 176.117 -0.038 0.000 1.102 129 I CA 1.245 62.498 61.300 -0.079 0.000 1.385 129 I CB -0.311 37.603 38.000 -0.144 0.000 1.064 129 I HN 0.328 nan 8.210 nan 0.000 0.414 130 F N 0.201 120.229 119.950 0.129 0.000 2.771 130 F HA -0.073 4.452 4.527 -0.004 0.000 0.299 130 F C 1.892 177.713 175.800 0.035 0.000 1.177 130 F CA 0.435 58.474 58.000 0.065 0.000 1.450 130 F CB -0.157 38.868 39.000 0.043 0.000 1.114 130 F HN 0.031 nan 8.300 nan 0.000 0.587 131 T N -2.544 112.119 114.554 0.180 0.000 2.985 131 T HA 0.015 4.362 4.350 -0.006 0.000 0.254 131 T C 0.562 175.310 174.700 0.080 0.000 1.021 131 T CA -0.031 62.138 62.100 0.115 0.000 0.957 131 T CB 0.123 69.042 68.868 0.086 0.000 1.047 131 T HN -0.130 nan 8.240 nan 0.000 0.511 132 E N 2.616 122.862 120.200 0.077 0.000 2.166 132 E HA 0.158 4.505 4.350 -0.006 0.000 0.279 132 E C -1.763 174.873 176.600 0.061 0.000 1.095 132 E CA -2.378 54.057 56.400 0.058 0.000 0.888 132 E CB 1.469 31.200 29.700 0.051 0.000 1.041 132 E HN 0.062 nan 8.360 nan 0.000 0.414 133 P HA -0.187 nan 4.420 nan 0.000 0.214 133 P C -0.203 177.125 177.300 0.047 0.000 1.169 133 P CA 1.515 64.641 63.100 0.044 0.000 0.908 133 P CB 0.212 31.933 31.700 0.035 0.000 0.791 134 D N -2.805 117.625 120.400 0.051 0.000 2.198 134 D HA 0.353 4.990 4.640 -0.006 0.000 0.247 134 D C 1.421 177.766 176.300 0.076 0.000 1.010 134 D CA -0.842 53.192 54.000 0.058 0.000 0.880 134 D CB 1.017 41.849 40.800 0.053 0.000 1.209 134 D HN -0.058 nan 8.370 nan 0.000 0.451 135 G N 1.244 110.098 108.800 0.089 0.000 2.421 135 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.216 135 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.216 135 G C 1.293 176.289 174.900 0.160 0.000 1.171 135 G CA 0.518 45.696 45.100 0.130 0.000 0.775 135 G HN 0.573 nan 8.290 nan 0.000 0.543 136 E N 0.744 121.028 120.200 0.140 0.000 2.147 136 E HA -0.128 4.219 4.350 -0.006 0.000 0.199 136 E C 2.689 179.354 176.600 0.108 0.000 1.005 136 E CA 1.377 57.863 56.400 0.144 0.000 0.810 136 E CB -0.464 29.305 29.700 0.116 0.000 0.736 136 E HN 0.371 nan 8.360 nan 0.000 0.460 137 A N -0.201 122.668 122.820 0.082 0.000 2.016 137 A HA -0.071 4.246 4.320 -0.006 0.000 0.217 137 A C 2.056 179.666 177.584 0.045 0.000 1.162 137 A CA 1.112 53.180 52.037 0.052 0.000 0.662 137 A CB -0.198 18.827 19.000 0.041 0.000 0.812 137 A HN 0.106 nan 8.150 nan 0.000 0.450 138 R N -0.358 120.196 120.500 0.091 0.000 2.090 138 R HA -0.035 4.301 4.340 -0.006 0.000 0.228 138 R C 2.436 178.774 176.300 0.063 0.000 1.110 138 R CA 1.364 57.538 56.100 0.124 0.000 0.973 138 R CB -0.261 30.192 30.300 0.255 0.000 0.869 138 R HN 0.482 nan 8.270 nan 0.000 0.440 139 S N 0.588 116.331 115.700 0.073 0.000 2.359 139 S HA -0.156 4.311 4.470 -0.006 0.000 0.224 139 S C 1.892 176.358 174.600 -0.224 0.000 1.035 139 S CA 1.143 59.239 58.200 -0.172 0.000 1.018 139 S CB -0.089 63.131 63.200 0.032 0.000 0.876 139 S HN 0.183 nan 8.310 nan 0.000 0.448 140 M N 1.127 120.677 119.600 -0.083 0.000 2.065 140 M HA -0.036 4.441 4.480 -0.006 0.000 0.259 140 M C 2.121 178.340 176.300 -0.135 0.000 1.069 140 M CA 1.461 56.712 55.300 -0.082 0.000 1.110 140 M CB -1.532 31.049 32.600 -0.032 0.000 1.328 140 M HN 0.300 nan 8.290 nan 0.000 0.405 141 L N -0.301 120.844 121.223 -0.130 0.000 2.081 141 L HA -0.258 4.079 4.340 -0.006 0.000 0.212 141 L C 2.462 179.164 176.870 -0.281 0.000 1.080 141 L CA 0.850 55.588 54.840 -0.170 0.000 0.754 141 L CB -0.816 41.159 42.059 -0.139 0.000 0.893 141 L HN 0.283 nan 8.230 nan 0.000 0.433 142 L N -0.234 120.759 121.223 -0.384 0.000 2.017 142 L HA -0.192 4.144 4.340 -0.006 0.000 0.208 142 L C 2.333 178.959 176.870 -0.407 0.000 1.073 142 L CA 1.680 56.186 54.840 -0.557 0.000 0.745 142 L CB -0.382 41.071 42.059 -1.009 0.000 0.894 142 L HN 0.071 nan 8.230 nan 0.000 0.432 143 L N -0.047 120.973 121.223 -0.338 0.000 1.989 143 L HA -0.235 4.102 4.340 -0.006 0.000 0.211 143 L C 2.472 179.268 176.870 -0.123 0.000 1.071 143 L CA 1.528 56.252 54.840 -0.194 0.000 0.749 143 L CB -1.135 40.851 42.059 -0.123 0.000 0.890 143 L HN 0.383 nan 8.230 nan 0.000 0.431 144 N N 0.339 118.963 118.700 -0.126 0.000 2.104 144 N HA -0.196 4.540 4.740 -0.006 0.000 0.190 144 N C 1.833 177.279 175.510 -0.108 0.000 1.024 144 N CA 1.400 54.396 53.050 -0.089 0.000 0.853 144 N CB -0.460 37.973 38.487 -0.089 0.000 1.008 144 N HN 0.209 nan 8.380 nan 0.000 0.424 145 L N 1.276 122.388 121.223 -0.185 0.000 2.093 145 L HA 0.031 4.368 4.340 -0.006 0.000 0.208 145 L C 1.892 178.656 176.870 -0.176 0.000 1.085 145 L CA 1.242 55.949 54.840 -0.222 0.000 0.755 145 L CB -0.531 41.293 42.059 -0.390 0.000 0.904 145 L HN 0.097 nan 8.230 nan 0.000 0.435 146 I N -0.513 119.961 120.570 -0.161 0.000 2.286 146 I HA -0.232 3.935 4.170 -0.006 0.000 0.245 146 I C 2.393 178.486 176.117 -0.040 0.000 1.104 146 I CA 1.084 62.326 61.300 -0.096 0.000 1.397 146 I CB -0.580 37.383 38.000 -0.061 0.000 1.072 146 I HN 0.419 nan 8.210 nan 0.000 0.417 147 N N 1.415 120.126 118.700 0.018 0.000 2.043 147 N HA -0.212 4.524 4.740 -0.006 0.000 0.193 147 N C 1.819 177.375 175.510 0.077 0.000 1.037 147 N CA 1.554 54.688 53.050 0.140 0.000 0.851 147 N CB 0.039 38.615 38.487 0.149 0.000 1.027 147 N HN 0.325 nan 8.380 nan 0.000 0.422 148 K N 0.890 121.299 120.400 0.014 0.000 1.987 148 K HA -0.151 4.165 4.320 -0.006 0.000 0.216 148 K C 1.833 178.418 176.600 -0.026 0.000 1.051 148 K CA 1.014 57.298 56.287 -0.004 0.000 0.942 148 K CB -0.291 32.181 32.500 -0.047 0.000 0.722 148 K HN 0.193 nan 8.250 nan 0.000 0.444 149 E N 0.809 120.978 120.200 -0.052 0.000 2.114 149 E HA -0.212 4.135 4.350 -0.006 0.000 0.199 149 E C 2.072 178.625 176.600 -0.077 0.000 1.008 149 E CA 1.268 57.651 56.400 -0.029 0.000 0.810 149 E CB -0.249 29.422 29.700 -0.049 0.000 0.739 149 E HN 0.192 nan 8.360 nan 0.000 0.456 150 I N 1.221 121.660 120.570 -0.219 0.000 2.202 150 I HA -0.237 3.929 4.170 -0.006 0.000 0.242 150 I C 2.262 178.102 176.117 -0.461 0.000 1.091 150 I CA 1.254 62.286 61.300 -0.446 0.000 1.368 150 I CB -0.301 37.171 38.000 -0.880 0.000 1.058 150 I HN -0.013 nan 8.210 nan 0.000 0.410 151 K N -0.759 119.430 120.400 -0.351 0.000 2.074 151 K HA -0.271 4.046 4.320 -0.006 0.000 0.209 151 K C 2.246 178.855 176.600 0.014 0.000 1.048 151 K CA 1.696 57.946 56.287 -0.062 0.000 0.926 151 K CB -0.497 32.093 32.500 0.150 0.000 0.713 151 K HN 0.515 nan 8.250 nan 0.000 0.444 152 H N -0.171 118.842 119.070 -0.094 0.000 2.387 152 H HA -0.107 4.447 4.556 -0.004 0.000 0.299 152 H C 2.288 177.573 175.328 -0.072 0.000 1.090 152 H CA 1.305 57.313 56.048 -0.067 0.000 1.332 152 H CB 0.285 30.007 29.762 -0.067 0.000 1.386 152 H HN 0.121 nan 8.280 nan 0.000 0.516 153 S N -0.508 115.103 115.700 -0.149 0.000 2.368 153 S HA -0.102 4.365 4.470 -0.006 0.000 0.224 153 S C 2.179 176.692 174.600 -0.144 0.000 1.029 153 S CA 1.174 59.251 58.200 -0.205 0.000 0.988 153 S CB -0.369 62.733 63.200 -0.163 0.000 0.838 153 S HN 0.259 nan 8.310 nan 0.000 0.462 154 V N 2.265 122.116 119.914 -0.105 0.000 2.216 154 V HA -0.153 3.964 4.120 -0.006 0.000 0.242 154 V C 2.301 178.385 176.094 -0.017 0.000 1.042 154 V CA 2.131 64.406 62.300 -0.042 0.000 0.991 154 V CB -0.811 31.017 31.823 0.007 0.000 0.633 154 V HN 0.475 nan 8.190 nan 0.000 0.449 155 K N 0.413 120.823 120.400 0.016 0.000 2.293 155 K HA -0.119 4.198 4.320 -0.006 0.000 0.204 155 K C 0.566 177.174 176.600 0.012 0.000 1.045 155 K CA 0.973 57.279 56.287 0.032 0.000 0.933 155 K CB -0.200 32.339 32.500 0.065 0.000 0.736 155 K HN 0.505 nan 8.250 nan 0.000 0.463 156 N N 0.000 118.679 118.700 -0.034 0.000 1.763 156 N HA 0.000 4.737 4.740 -0.006 0.000 0.220 156 N CA 0.000 53.003 53.050 -0.079 0.000 0.885 156 N CB 0.000 38.428 38.487 -0.099 0.000 1.341 156 N HN 0.000 nan 8.380 nan 0.000 0.667