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 3ap9_1_A DATA FIRST_RESID 4 DATA SEQUENCE SLNNLQNIIY NPVIPFVGTI PDQLDPGTLI VIRGHVPSDA DRFQVDLQNG DATA SEQUENCE SSVKPRADVA FHFNPRFKRA GCIVCNTLIN EKWGREEITY DTPFKREKSF DATA SEQUENCE EIVIMVLKDK FQVAVNGKHT LLYGHRIGPE KIDTLGIYGK VNIHSIGFSF DATA SEQUENCE S 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.613 174.600 0.022 0.000 1.055 4 S CA 0.000 58.212 58.200 0.020 0.000 1.107 4 S CB 0.000 63.215 63.200 0.025 0.000 0.593 5 L N 0.768 122.006 121.223 0.025 0.000 2.270 5 L HA 0.208 4.545 4.340 -0.005 0.000 0.210 5 L C 0.567 177.463 176.870 0.044 0.000 1.104 5 L CA 0.379 55.236 54.840 0.029 0.000 0.804 5 L CB -0.398 41.676 42.059 0.026 0.000 0.937 5 L HN 0.589 nan 8.230 nan 0.000 0.450 6 N N 1.496 120.226 118.700 0.050 0.000 2.401 6 N HA 0.021 4.758 4.740 -0.005 0.000 0.255 6 N C -0.148 175.386 175.510 0.040 0.000 1.110 6 N CA 0.160 53.244 53.050 0.057 0.000 0.949 6 N CB 1.053 39.578 38.487 0.065 0.000 1.110 6 N HN 0.147 nan 8.380 nan 0.000 0.490 7 N N 1.233 119.951 118.700 0.031 0.000 2.184 7 N HA 0.274 5.011 4.740 -0.005 0.000 0.206 7 N C -0.492 175.025 175.510 0.011 0.000 1.151 7 N CA 0.133 53.195 53.050 0.020 0.000 0.878 7 N CB 0.763 39.258 38.487 0.013 0.000 1.014 7 N HN 0.392 nan 8.380 nan 0.000 0.512 8 L N -0.023 121.206 121.223 0.010 0.000 2.327 8 L HA 0.476 4.813 4.340 -0.005 0.000 0.258 8 L C -0.370 176.522 176.870 0.037 0.000 1.024 8 L CA -0.959 53.880 54.840 -0.002 0.000 0.825 8 L CB 2.236 44.263 42.059 -0.055 0.000 1.386 8 L HN -0.098 nan 8.230 nan 0.000 0.417 9 Q N 0.182 120.026 119.800 0.074 0.000 2.226 9 Q HA 0.340 4.677 4.340 -0.005 0.000 0.256 9 Q C -0.637 175.496 176.000 0.223 0.000 0.962 9 Q CA -0.670 55.225 55.803 0.153 0.000 0.887 9 Q CB 1.157 30.036 28.738 0.235 0.000 1.282 9 Q HN 0.545 nan 8.270 nan 0.000 0.449 10 N N 0.453 119.275 118.700 0.203 0.000 2.714 10 N HA -0.202 4.535 4.740 -0.005 0.000 0.253 10 N C -1.159 174.471 175.510 0.199 0.000 1.024 10 N CA 0.157 53.343 53.050 0.227 0.000 0.726 10 N CB -1.319 37.348 38.487 0.299 0.000 0.908 10 N HN 0.459 nan 8.380 nan 0.000 0.542 11 I N 0.769 121.355 120.570 0.027 0.000 2.529 11 I HA 0.157 4.324 4.170 -0.005 0.000 0.284 11 I C 0.614 176.573 176.117 -0.263 0.000 1.082 11 I CA -0.103 61.080 61.300 -0.195 0.000 1.406 11 I CB 0.542 38.315 38.000 -0.378 0.000 1.405 11 I HN 0.119 nan 8.210 nan 0.000 0.548 12 I N 6.747 127.117 120.570 -0.333 0.000 2.436 12 I HA 0.300 4.467 4.170 -0.005 0.000 0.289 12 I C -0.682 175.211 176.117 -0.372 0.000 1.010 12 I CA -0.647 60.505 61.300 -0.245 0.000 1.098 12 I CB 1.250 39.172 38.000 -0.130 0.000 1.266 12 I HN 0.360 nan 8.210 nan 0.000 0.434 13 Y N 3.778 124.061 120.300 -0.029 0.000 2.360 13 Y HA 0.256 4.804 4.550 -0.004 0.000 0.337 13 Y C 1.091 176.968 175.900 -0.038 0.000 1.039 13 Y CA -0.783 57.294 58.100 -0.038 0.000 1.109 13 Y CB 0.782 39.230 38.460 -0.021 0.000 1.201 13 Y HN 0.704 nan 8.280 nan 0.000 0.458 14 N N 1.778 120.548 118.700 0.116 0.000 2.705 14 N HA -0.148 4.589 4.740 -0.005 0.000 0.255 14 N C -2.804 172.728 175.510 0.037 0.000 1.008 14 N CA -0.111 52.978 53.050 0.063 0.000 0.742 14 N CB -0.526 37.999 38.487 0.063 0.000 0.906 14 N HN 0.351 nan 8.380 nan 0.000 0.541 15 P HA 0.129 nan 4.420 nan 0.000 0.274 15 P C -0.128 177.212 177.300 0.066 0.000 1.231 15 P CA -0.417 62.698 63.100 0.025 0.000 0.790 15 P CB 0.803 32.410 31.700 -0.155 0.000 0.951 16 V N 3.207 123.199 119.914 0.130 0.000 2.614 16 V HA 0.076 4.193 4.120 -0.005 0.000 0.291 16 V C 0.779 176.966 176.094 0.156 0.000 1.049 16 V CA -0.123 62.247 62.300 0.118 0.000 1.038 16 V CB 0.287 32.176 31.823 0.109 0.000 0.980 16 V HN 0.351 nan 8.190 nan 0.000 0.481 17 I N 6.519 127.160 120.570 0.118 0.000 2.359 17 I HA 0.397 4.564 4.170 -0.005 0.000 0.294 17 I C -1.714 174.489 176.117 0.143 0.000 0.987 17 I CA -2.618 58.765 61.300 0.138 0.000 1.225 17 I CB 1.203 39.258 38.000 0.091 0.000 1.366 17 I HN 0.516 nan 8.210 nan 0.000 0.466 18 P HA 0.227 nan 4.420 nan 0.000 0.276 18 P C -1.012 176.424 177.300 0.226 0.000 1.230 18 P CA -0.114 63.148 63.100 0.271 0.000 0.776 18 P CB 0.715 32.637 31.700 0.371 0.000 0.888 19 F N 3.699 123.649 119.950 0.001 0.000 2.436 19 F HA 0.461 4.985 4.527 -0.004 0.000 0.340 19 F C -1.020 174.744 175.800 -0.059 0.000 1.113 19 F CA -0.733 57.252 58.000 -0.025 0.000 1.022 19 F CB 1.413 40.381 39.000 -0.053 0.000 1.128 19 F HN 0.061 nan 8.300 nan 0.000 0.466 20 V N 6.004 125.466 119.914 -0.754 0.000 2.419 20 V HA 0.726 4.843 4.120 -0.005 0.000 0.287 20 V C -0.014 175.589 176.094 -0.818 0.000 1.017 20 V CA -0.440 61.520 62.300 -0.566 0.000 0.844 20 V CB 0.949 32.681 31.823 -0.153 0.000 1.011 20 V HN 1.054 nan 8.190 nan 0.000 0.429 21 G N 2.079 110.404 108.800 -0.792 0.000 2.605 21 G HA2 0.623 4.580 3.960 -0.005 0.000 0.296 21 G HA3 0.623 4.580 3.960 -0.005 0.000 0.296 21 G C -0.554 174.315 174.900 -0.051 0.000 1.304 21 G CA -0.573 44.260 45.100 -0.444 0.000 0.941 21 G HN 0.438 nan 8.290 nan 0.000 0.475 22 T N 0.863 115.426 114.554 0.014 0.000 2.919 22 T HA 0.291 4.638 4.350 -0.005 0.000 0.302 22 T C 0.432 175.168 174.700 0.060 0.000 1.031 22 T CA 0.383 62.499 62.100 0.026 0.000 1.127 22 T CB 0.600 69.469 68.868 0.001 0.000 0.952 22 T HN 0.238 nan 8.240 nan 0.000 0.540 23 I N 5.977 126.555 120.570 0.013 0.000 2.297 23 I HA 0.212 4.379 4.170 -0.005 0.000 0.291 23 I C -1.292 174.714 176.117 -0.185 0.000 1.033 23 I CA -2.265 58.972 61.300 -0.105 0.000 1.253 23 I CB 1.758 39.770 38.000 0.019 0.000 1.396 23 I HN 0.467 nan 8.210 nan 0.000 0.476 24 P HA 0.063 nan 4.420 nan 0.000 0.245 24 P C -0.159 176.841 177.300 -0.500 0.000 1.212 24 P CA 0.832 63.763 63.100 -0.282 0.000 0.774 24 P CB 0.415 32.005 31.700 -0.184 0.000 0.999 25 D N -1.390 118.516 120.400 -0.823 0.000 2.677 25 D HA 0.191 4.828 4.640 -0.005 0.000 0.298 25 D C -0.762 175.223 176.300 -0.525 0.000 1.250 25 D CA -0.600 52.855 54.000 -0.908 0.000 0.888 25 D CB 1.031 40.866 40.800 -1.608 0.000 1.397 25 D HN -0.215 nan 8.370 nan 0.000 0.461 26 Q N 0.413 120.033 119.800 -0.300 0.000 2.352 26 Q HA 0.329 4.666 4.340 -0.005 0.000 0.260 26 Q C -0.070 175.997 176.000 0.112 0.000 0.976 26 Q CA -0.059 55.706 55.803 -0.062 0.000 0.881 26 Q CB 1.159 29.868 28.738 -0.048 0.000 1.235 26 Q HN 0.307 nan 8.270 nan 0.000 0.419 27 L N 2.816 124.128 121.223 0.148 0.000 2.480 27 L HA 0.132 4.469 4.340 -0.005 0.000 0.243 27 L C 0.464 177.406 176.870 0.120 0.000 1.315 27 L CA -0.276 54.689 54.840 0.209 0.000 1.231 27 L CB -0.494 41.703 42.059 0.230 0.000 1.444 27 L HN 0.636 nan 8.230 nan 0.000 0.409 28 D N 2.380 122.851 120.400 0.119 0.000 2.344 28 D HA 0.172 4.809 4.640 -0.005 0.000 0.244 28 D C -2.364 173.979 176.300 0.071 0.000 1.134 28 D CA -1.541 52.500 54.000 0.069 0.000 0.930 28 D CB 1.701 42.540 40.800 0.065 0.000 1.175 28 D HN 0.043 nan 8.370 nan 0.000 0.437 29 P HA 0.103 nan 4.420 nan 0.000 0.262 29 P C 0.388 177.718 177.300 0.051 0.000 1.182 29 P CA 0.794 63.918 63.100 0.039 0.000 0.761 29 P CB 0.573 32.286 31.700 0.022 0.000 0.795 30 G N 1.559 110.391 108.800 0.053 0.000 2.213 30 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.236 30 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.236 30 G C 0.375 175.314 174.900 0.066 0.000 0.991 30 G CA -0.050 45.081 45.100 0.052 0.000 0.629 30 G HN 0.586 nan 8.290 nan 0.000 0.517 31 T N 2.020 116.630 114.554 0.094 0.000 2.916 31 T HA 0.510 4.857 4.350 -0.005 0.000 0.303 31 T C 0.520 175.265 174.700 0.075 0.000 1.025 31 T CA 0.369 62.529 62.100 0.101 0.000 1.142 31 T CB 0.893 69.873 68.868 0.187 0.000 0.947 31 T HN 0.372 nan 8.240 nan 0.000 0.544 32 L N 3.969 125.196 121.223 0.006 0.000 2.329 32 L HA 0.610 4.947 4.340 -0.005 0.000 0.279 32 L C -0.267 176.568 176.870 -0.058 0.000 1.014 32 L CA -0.895 53.940 54.840 -0.010 0.000 0.814 32 L CB 1.523 43.559 42.059 -0.037 0.000 1.257 32 L HN 0.500 nan 8.230 nan 0.000 0.424 33 I N 3.257 123.795 120.570 -0.054 0.000 2.389 33 I HA 0.396 4.563 4.170 -0.005 0.000 0.288 33 I C -0.708 175.277 176.117 -0.220 0.000 0.999 33 I CA -0.743 60.436 61.300 -0.201 0.000 1.129 33 I CB 2.050 40.009 38.000 -0.069 0.000 1.288 33 I HN 0.200 nan 8.210 nan 0.000 0.444 34 V N 7.698 127.419 119.914 -0.321 0.000 2.378 34 V HA 0.497 4.614 4.120 -0.005 0.000 0.288 34 V C -0.149 175.811 176.094 -0.222 0.000 1.016 34 V CA -0.394 61.782 62.300 -0.208 0.000 0.840 34 V CB 1.843 33.565 31.823 -0.169 0.000 0.994 34 V HN 0.498 nan 8.190 nan 0.000 0.431 35 I N 5.422 125.923 120.570 -0.114 0.000 2.439 35 I HA 0.553 4.720 4.170 -0.005 0.000 0.285 35 I C -0.069 176.053 176.117 0.009 0.000 1.021 35 I CA -0.514 60.739 61.300 -0.078 0.000 1.091 35 I CB 1.798 39.786 38.000 -0.019 0.000 1.242 35 I HN 0.467 nan 8.210 nan 0.000 0.439 36 R N 4.159 124.583 120.500 -0.126 0.000 2.514 36 R HA 0.855 5.192 4.340 -0.005 0.000 0.301 36 R C -0.047 175.869 176.300 -0.640 0.000 0.962 36 R CA -0.657 55.282 56.100 -0.268 0.000 0.882 36 R CB 2.310 32.530 30.300 -0.133 0.000 1.143 36 R HN 0.847 nan 8.270 nan 0.000 0.452 37 G N 0.465 108.462 108.800 -1.340 0.000 2.494 37 G HA2 0.256 4.214 3.960 -0.005 0.000 0.308 37 G HA3 0.256 4.214 3.960 -0.005 0.000 0.308 37 G C -1.974 171.970 174.900 -1.594 0.000 1.263 37 G CA -0.473 43.604 45.100 -1.704 0.000 0.840 37 G HN 0.650 nan 8.290 nan 0.000 0.479 38 H N -1.796 116.705 119.070 -0.947 0.000 3.046 38 H HA 0.626 5.180 4.556 -0.004 0.000 0.361 38 H C -1.444 173.866 175.328 -0.030 0.000 1.235 38 H CA -0.717 55.144 56.048 -0.313 0.000 1.146 38 H CB 2.166 31.863 29.762 -0.108 0.000 1.859 38 H HN 0.431 nan 8.280 nan 0.000 0.548 39 V N 5.836 125.478 119.914 -0.453 0.000 2.383 39 V HA 0.319 4.436 4.120 -0.005 0.000 0.275 39 V C -2.005 173.789 176.094 -0.499 0.000 1.036 39 V CA -1.507 60.575 62.300 -0.363 0.000 0.889 39 V CB 0.866 32.531 31.823 -0.263 0.000 0.985 39 V HN 0.705 nan 8.190 nan 0.000 0.459 40 P HA 0.104 nan 4.420 nan 0.000 0.272 40 P C 0.907 178.133 177.300 -0.122 0.000 1.240 40 P CA -0.159 62.910 63.100 -0.051 0.000 0.791 40 P CB 0.808 32.499 31.700 -0.014 0.000 0.978 41 S N -0.058 115.619 115.700 -0.039 0.000 2.442 41 S HA -0.160 4.307 4.470 -0.005 0.000 0.236 41 S C 1.029 175.587 174.600 -0.069 0.000 1.007 41 S CA 1.316 59.486 58.200 -0.050 0.000 0.965 41 S CB -1.021 62.177 63.200 -0.002 0.000 0.773 41 S HN 0.589 nan 8.310 nan 0.000 0.504 42 D N 1.515 121.876 120.400 -0.064 0.000 2.342 42 D HA 0.337 4.974 4.640 -0.005 0.000 0.221 42 D C 0.443 176.697 176.300 -0.077 0.000 1.101 42 D CA 0.049 54.019 54.000 -0.051 0.000 0.837 42 D CB -0.288 40.498 40.800 -0.023 0.000 0.938 42 D HN 0.487 nan 8.370 nan 0.000 0.508 43 A N 1.625 124.345 122.820 -0.167 0.000 2.492 43 A HA 0.205 4.522 4.320 -0.005 0.000 0.254 43 A C 1.064 178.575 177.584 -0.121 0.000 1.091 43 A CA -0.026 51.885 52.037 -0.209 0.000 0.768 43 A CB 0.346 19.053 19.000 -0.489 0.000 1.028 43 A HN 0.262 nan 8.150 nan 0.000 0.498 44 D N 1.937 122.352 120.400 0.025 0.000 2.324 44 D HA 0.061 4.698 4.640 -0.005 0.000 0.212 44 D C 0.534 176.984 176.300 0.251 0.000 0.984 44 D CA 0.618 54.692 54.000 0.124 0.000 0.885 44 D CB 0.082 40.919 40.800 0.061 0.000 0.996 44 D HN 0.763 nan 8.370 nan 0.000 0.505 45 R N -0.995 119.637 120.500 0.220 0.000 2.753 45 R HA 0.534 4.871 4.340 -0.005 0.000 0.272 45 R C -1.485 174.935 176.300 0.201 0.000 1.034 45 R CA -1.074 55.130 56.100 0.173 0.000 0.869 45 R CB 0.550 30.839 30.300 -0.019 0.000 1.264 45 R HN 0.065 nan 8.270 nan 0.000 0.481 46 F N -0.777 119.165 119.950 -0.014 0.000 2.692 46 F HA 0.686 5.210 4.527 -0.004 0.000 0.320 46 F C -1.688 174.017 175.800 -0.158 0.000 1.123 46 F CA -0.949 57.019 58.000 -0.053 0.000 0.961 46 F CB 1.980 40.951 39.000 -0.048 0.000 1.383 46 F HN 0.709 nan 8.300 nan 0.000 0.483 47 Q N 1.112 120.968 119.800 0.093 0.000 2.391 47 Q HA 0.615 4.952 4.340 -0.005 0.000 0.279 47 Q C -2.303 173.738 176.000 0.069 0.000 1.028 47 Q CA -0.965 54.750 55.803 -0.146 0.000 0.836 47 Q CB 2.262 30.865 28.738 -0.225 0.000 1.414 47 Q HN 0.725 nan 8.270 nan 0.000 0.397 48 V N 2.144 122.035 119.914 -0.038 0.000 2.384 48 V HA 0.357 4.474 4.120 -0.005 0.000 0.287 48 V C -1.020 175.026 176.094 -0.080 0.000 1.020 48 V CA -0.453 61.830 62.300 -0.028 0.000 0.850 48 V CB 1.446 33.247 31.823 -0.036 0.000 0.987 48 V HN 0.685 nan 8.190 nan 0.000 0.436 49 D N 4.724 125.143 120.400 0.031 0.000 2.344 49 D HA 0.492 5.129 4.640 -0.005 0.000 0.239 49 D C -0.401 175.964 176.300 0.108 0.000 1.064 49 D CA -0.169 53.910 54.000 0.131 0.000 0.829 49 D CB 2.074 43.081 40.800 0.345 0.000 1.129 49 D HN 0.336 nan 8.370 nan 0.000 0.506 50 L N 2.758 124.047 121.223 0.111 0.000 2.255 50 L HA 0.336 4.673 4.340 -0.005 0.000 0.289 50 L C 0.389 177.367 176.870 0.180 0.000 1.046 50 L CA -0.451 54.486 54.840 0.161 0.000 0.816 50 L CB 0.519 42.691 42.059 0.189 0.000 1.197 50 L HN 0.121 nan 8.230 nan 0.000 0.427 51 Q N 2.100 121.993 119.800 0.155 0.000 2.348 51 Q HA 0.305 4.642 4.340 -0.005 0.000 0.271 51 Q C -0.538 175.524 176.000 0.103 0.000 1.067 51 Q CA -0.946 54.932 55.803 0.126 0.000 0.839 51 Q CB 2.410 31.217 28.738 0.116 0.000 1.354 51 Q HN 0.351 nan 8.270 nan 0.000 0.447 52 N N 1.021 119.767 118.700 0.078 0.000 2.602 52 N HA 0.295 5.032 4.740 -0.005 0.000 0.238 52 N C -0.120 175.411 175.510 0.035 0.000 1.084 52 N CA 1.191 54.274 53.050 0.054 0.000 0.952 52 N CB -0.000 38.513 38.487 0.043 0.000 1.244 52 N HN 0.817 nan 8.380 nan 0.000 0.512 53 G N 1.989 110.809 108.800 0.034 0.000 2.741 53 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.222 53 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.222 53 G C 0.129 175.046 174.900 0.027 0.000 1.364 53 G CA 0.067 45.179 45.100 0.021 0.000 0.866 53 G HN 1.074 nan 8.290 nan 0.000 0.555 54 S N -1.701 114.009 115.700 0.016 0.000 2.819 54 S HA 0.613 5.080 4.470 -0.005 0.000 0.249 54 S C 0.695 175.301 174.600 0.011 0.000 1.030 54 S CA 1.096 59.308 58.200 0.021 0.000 1.052 54 S CB 0.687 63.890 63.200 0.006 0.000 1.017 54 S HN 1.782 nan 8.310 nan 0.000 0.576 55 S N 1.506 117.207 115.700 0.002 0.000 2.572 55 S HA 0.287 4.755 4.470 -0.005 0.000 0.279 55 S C 1.100 175.691 174.600 -0.015 0.000 1.341 55 S CA 0.082 58.277 58.200 -0.008 0.000 1.043 55 S CB 0.895 64.087 63.200 -0.013 0.000 0.887 55 S HN 0.898 nan 8.310 nan 0.000 0.516 56 V N 1.293 121.194 119.914 -0.020 0.000 3.578 56 V HA 0.569 4.686 4.120 -0.005 0.000 0.290 56 V C 0.189 176.262 176.094 -0.034 0.000 1.376 56 V CA 0.067 62.348 62.300 -0.031 0.000 1.083 56 V CB -0.673 31.132 31.823 -0.030 0.000 0.911 56 V HN 0.723 nan 8.190 nan 0.000 0.433 57 K N 2.612 122.995 120.400 -0.028 0.000 2.729 57 K HA 0.467 4.784 4.320 -0.005 0.000 0.269 57 K C -2.931 173.655 176.600 -0.025 0.000 1.065 57 K CA -1.001 55.269 56.287 -0.028 0.000 1.000 57 K CB 1.895 34.381 32.500 -0.023 0.000 1.283 57 K HN 0.292 nan 8.250 nan 0.000 0.491 58 P HA 0.167 nan 4.420 nan 0.000 0.272 58 P C -0.831 176.441 177.300 -0.048 0.000 1.223 58 P CA -0.383 62.693 63.100 -0.040 0.000 0.784 58 P CB 0.710 32.385 31.700 -0.041 0.000 0.923 59 R N 0.850 121.310 120.500 -0.066 0.000 2.538 59 R HA 0.279 4.617 4.340 -0.005 0.000 0.282 59 R C 0.575 176.831 176.300 -0.074 0.000 1.009 59 R CA -0.189 55.865 56.100 -0.076 0.000 1.063 59 R CB -0.042 30.190 30.300 -0.112 0.000 0.945 59 R HN 0.594 nan 8.270 nan 0.000 0.414 60 A N 3.627 126.419 122.820 -0.047 0.000 2.567 60 A HA -0.057 4.261 4.320 -0.005 0.000 0.240 60 A C -0.243 177.312 177.584 -0.050 0.000 1.053 60 A CA -0.152 51.868 52.037 -0.028 0.000 0.755 60 A CB 0.046 19.051 19.000 0.009 0.000 0.978 60 A HN 0.624 nan 8.150 nan 0.000 0.507 61 D N 1.005 121.383 120.400 -0.037 0.000 2.488 61 D HA 0.256 4.893 4.640 -0.005 0.000 0.238 61 D C -0.163 176.139 176.300 0.003 0.000 1.138 61 D CA 0.537 54.514 54.000 -0.039 0.000 0.873 61 D CB 0.733 41.531 40.800 -0.002 0.000 1.183 61 D HN 0.164 nan 8.370 nan 0.000 0.458 62 V N 2.878 122.783 119.914 -0.016 0.000 2.294 62 V HA 0.289 4.407 4.120 -0.005 0.000 0.272 62 V C 1.282 177.480 176.094 0.174 0.000 1.027 62 V CA -0.492 61.857 62.300 0.082 0.000 0.823 62 V CB 0.920 32.786 31.823 0.072 0.000 1.030 62 V HN 0.692 nan 8.190 nan 0.000 0.457 63 A N 4.618 127.576 122.820 0.231 0.000 1.933 63 A HA -0.022 4.295 4.320 -0.005 0.000 0.218 63 A C 0.693 178.570 177.584 0.488 0.000 1.175 63 A CA 1.686 53.930 52.037 0.346 0.000 0.628 63 A CB -0.065 19.157 19.000 0.370 0.000 0.814 63 A HN 0.671 nan 8.150 nan 0.000 0.444 64 F N -0.487 119.543 119.950 0.135 0.000 2.671 64 F HA 0.486 5.010 4.527 -0.005 0.000 0.332 64 F C -1.003 174.791 175.800 -0.010 0.000 1.189 64 F CA -1.805 56.142 58.000 -0.088 0.000 0.988 64 F CB 0.931 39.639 39.000 -0.486 0.000 1.258 64 F HN 0.227 nan 8.300 nan 0.000 0.471 65 H N 6.429 125.360 119.070 -0.231 0.000 2.581 65 H HA 0.433 4.986 4.556 -0.005 0.000 0.308 65 H C -1.803 173.174 175.328 -0.585 0.000 1.040 65 H CA -0.540 55.363 56.048 -0.241 0.000 1.231 65 H CB 0.785 30.616 29.762 0.115 0.000 1.396 65 H HN 0.476 nan 8.280 nan 0.000 0.467 66 F N 6.202 125.506 119.950 -1.078 0.000 2.347 66 F HA 0.316 4.840 4.527 -0.005 0.000 0.366 66 F C -0.896 174.355 175.800 -0.915 0.000 1.107 66 F CA -0.563 56.810 58.000 -1.044 0.000 1.058 66 F CB 0.556 38.896 39.000 -1.099 0.000 1.236 66 F HN 0.680 nan 8.300 nan 0.000 0.456 67 N N 7.985 125.942 118.700 -1.237 0.000 2.762 67 N HA 0.350 5.088 4.740 -0.005 0.000 0.252 67 N C -3.041 171.823 175.510 -1.076 0.000 1.269 67 N CA -1.825 50.569 53.050 -1.093 0.000 0.799 67 N CB 1.314 39.219 38.487 -0.970 0.000 1.173 67 N HN 0.210 nan 8.380 nan 0.000 0.516 68 P HA 0.099 nan 4.420 nan 0.000 0.267 68 P C -0.892 175.829 177.300 -0.967 0.000 1.205 68 P CA 0.297 62.625 63.100 -1.287 0.000 0.765 68 P CB 0.605 31.211 31.700 -1.823 0.000 0.828 69 R N 2.347 122.335 120.500 -0.854 0.000 2.670 69 R HA 0.471 4.808 4.340 -0.005 0.000 0.289 69 R C -0.140 175.768 176.300 -0.652 0.000 0.965 69 R CA -0.535 55.243 56.100 -0.538 0.000 0.899 69 R CB 1.249 31.342 30.300 -0.345 0.000 1.173 69 R HN 0.396 nan 8.270 nan 0.000 0.456 70 F N 0.432 120.310 119.950 -0.121 0.000 2.724 70 F HA 0.284 4.808 4.527 -0.004 0.000 0.306 70 F C 0.596 176.372 175.800 -0.040 0.000 1.100 70 F CA -0.218 57.744 58.000 -0.063 0.000 1.255 70 F CB 0.533 39.511 39.000 -0.036 0.000 1.072 70 F HN 0.146 nan 8.300 nan 0.000 0.589 71 K N 0.754 121.201 120.400 0.078 0.000 2.319 71 K HA 0.274 4.591 4.320 -0.005 0.000 0.265 71 K C 0.444 177.055 176.600 0.019 0.000 1.000 71 K CA -0.319 55.996 56.287 0.046 0.000 0.943 71 K CB 0.543 33.055 32.500 0.021 0.000 0.950 71 K HN -0.053 nan 8.250 nan 0.000 0.485 72 R N 0.050 120.565 120.500 0.025 0.000 3.853 72 R HA -0.325 4.013 4.340 -0.005 0.000 0.440 72 R C 1.234 177.547 176.300 0.021 0.000 0.241 72 R CA 2.021 58.132 56.100 0.019 0.000 1.395 72 R CB -1.950 28.357 30.300 0.011 0.000 0.984 72 R HN 0.839 nan 8.270 nan 0.000 0.570 73 A N 1.048 123.878 122.820 0.016 0.000 2.169 73 A HA 0.444 4.761 4.320 -0.005 0.000 0.212 73 A C 1.036 178.617 177.584 -0.004 0.000 1.153 73 A CA 1.581 53.629 52.037 0.018 0.000 0.756 73 A CB -0.603 18.415 19.000 0.029 0.000 0.813 73 A HN 1.682 nan 8.150 nan 0.000 0.471 74 G N -2.001 106.773 108.800 -0.043 0.000 2.716 74 G HA2 0.171 4.128 3.960 -0.005 0.000 0.686 74 G HA3 0.171 4.128 3.960 -0.005 0.000 0.686 74 G C -0.245 174.551 174.900 -0.174 0.000 1.337 74 G CA -0.346 44.665 45.100 -0.149 0.000 0.829 74 G HN 2.231 nan 8.290 nan 0.000 0.599 75 C N -0.455 118.656 119.300 -0.315 0.000 3.249 75 C HA 0.831 5.288 4.460 -0.005 0.000 0.350 75 C C -0.538 174.168 174.990 -0.473 0.000 1.431 75 C CA -1.223 57.581 59.018 -0.357 0.000 1.209 75 C CB 0.875 28.367 27.740 -0.414 0.000 1.546 75 C HN 1.301 nan 8.230 nan 0.000 0.450 76 I N 1.568 121.851 120.570 -0.479 0.000 2.418 76 I HA 0.570 4.737 4.170 -0.005 0.000 0.287 76 I C -0.515 175.288 176.117 -0.523 0.000 1.008 76 I CA -0.616 60.325 61.300 -0.598 0.000 1.104 76 I CB 1.873 39.507 38.000 -0.611 0.000 1.264 76 I HN 0.579 nan 8.210 nan 0.000 0.438 77 V N 5.290 124.878 119.914 -0.544 0.000 2.427 77 V HA 0.373 4.490 4.120 -0.005 0.000 0.286 77 V C -0.252 175.606 176.094 -0.394 0.000 1.034 77 V CA -0.353 61.709 62.300 -0.396 0.000 0.893 77 V CB 1.476 33.092 31.823 -0.344 0.000 0.982 77 V HN 0.812 nan 8.190 nan 0.000 0.452 78 C N 4.869 124.051 119.300 -0.196 0.000 2.507 78 C HA 0.799 5.257 4.460 -0.005 0.000 0.319 78 C C 0.189 175.222 174.990 0.072 0.000 1.208 78 C CA -0.539 58.392 59.018 -0.144 0.000 1.619 78 C CB 1.429 29.152 27.740 -0.028 0.000 2.230 78 C HN 0.968 nan 8.230 nan 0.000 0.492 79 N N -0.360 118.403 118.700 0.105 0.000 3.308 79 N HA 0.547 5.284 4.740 -0.005 0.000 0.276 79 N C -1.695 174.124 175.510 0.516 0.000 1.533 79 N CA -0.203 53.068 53.050 0.368 0.000 0.878 79 N CB 2.134 40.742 38.487 0.202 0.000 1.566 79 N HN 0.630 nan 8.380 nan 0.000 0.546 80 T N 0.949 115.867 114.554 0.608 0.000 2.886 80 T HA 0.530 4.877 4.350 -0.005 0.000 0.292 80 T C -1.142 173.713 174.700 0.257 0.000 1.012 80 T CA -0.361 62.014 62.100 0.458 0.000 0.982 80 T CB 1.462 70.586 68.868 0.426 0.000 1.018 80 T HN 0.350 nan 8.240 nan 0.000 0.451 81 L N 4.388 125.547 121.223 -0.107 0.000 2.280 81 L HA 0.692 5.029 4.340 -0.005 0.000 0.287 81 L C -1.327 175.413 176.870 -0.216 0.000 1.023 81 L CA -0.338 54.200 54.840 -0.505 0.000 0.819 81 L CB 0.370 41.819 42.059 -1.016 0.000 1.212 81 L HN 0.628 nan 8.230 nan 0.000 0.420 82 I N 5.236 125.716 120.570 -0.151 0.000 2.436 82 I HA 0.367 4.534 4.170 -0.005 0.000 0.289 82 I C -0.149 175.912 176.117 -0.094 0.000 1.010 82 I CA -0.806 60.450 61.300 -0.073 0.000 1.098 82 I CB 1.509 39.505 38.000 -0.007 0.000 1.266 82 I HN 0.601 nan 8.210 nan 0.000 0.434 83 N N 5.780 124.431 118.700 -0.081 0.000 2.714 83 N HA -0.228 4.509 4.740 -0.005 0.000 0.252 83 N C 0.003 175.450 175.510 -0.105 0.000 1.014 83 N CA 1.371 54.376 53.050 -0.074 0.000 0.735 83 N CB -0.896 37.565 38.487 -0.044 0.000 0.924 83 N HN 0.820 nan 8.380 nan 0.000 0.540 84 E N -3.554 116.548 120.200 -0.164 0.000 3.413 84 E HA -0.245 4.102 4.350 -0.005 0.000 0.300 84 E C -0.597 175.859 176.600 -0.239 0.000 0.891 84 E CA 0.901 57.176 56.400 -0.207 0.000 1.050 84 E CB -0.455 29.167 29.700 -0.130 0.000 1.534 84 E HN 0.372 nan 8.360 nan 0.000 0.436 85 K N 0.046 120.303 120.400 -0.238 0.000 2.345 85 K HA 0.334 4.651 4.320 -0.005 0.000 0.255 85 K C -0.515 175.965 176.600 -0.199 0.000 0.934 85 K CA -0.458 55.727 56.287 -0.169 0.000 0.801 85 K CB 0.792 33.261 32.500 -0.052 0.000 1.137 85 K HN -0.002 nan 8.250 nan 0.000 0.424 86 W N 0.975 122.267 121.300 -0.014 0.000 2.218 86 W HA 0.309 4.966 4.660 -0.005 0.000 0.326 86 W C 1.330 177.861 176.519 0.020 0.000 1.276 86 W CA -0.084 57.256 57.345 -0.009 0.000 1.210 86 W CB 0.758 30.197 29.460 -0.034 0.000 1.143 86 W HN 0.733 nan 8.180 nan 0.000 0.563 87 G N 1.588 110.605 108.800 0.361 0.000 2.531 87 G HA2 0.400 4.357 3.960 -0.005 0.000 0.253 87 G HA3 0.400 4.357 3.960 -0.005 0.000 0.253 87 G C -0.625 174.399 174.900 0.207 0.000 1.439 87 G CA -1.042 44.200 45.100 0.238 0.000 1.056 87 G HN 0.436 nan 8.290 nan 0.000 0.555 88 R N 0.707 121.302 120.500 0.157 0.000 2.347 88 R HA 0.183 4.520 4.340 -0.005 0.000 0.304 88 R C -0.204 176.173 176.300 0.128 0.000 1.072 88 R CA 0.013 56.181 56.100 0.114 0.000 0.980 88 R CB 0.909 31.259 30.300 0.084 0.000 0.986 88 R HN 0.517 nan 8.270 nan 0.000 0.448 89 E N 2.345 122.589 120.200 0.074 0.000 2.398 89 E HA -0.022 4.325 4.350 -0.005 0.000 0.263 89 E C -0.491 176.154 176.600 0.074 0.000 1.046 89 E CA 0.317 56.747 56.400 0.051 0.000 0.908 89 E CB 0.757 30.432 29.700 -0.042 0.000 0.963 89 E HN 0.412 nan 8.360 nan 0.000 0.431 90 E N 2.672 122.939 120.200 0.112 0.000 2.155 90 E HA 0.326 4.673 4.350 -0.005 0.000 0.264 90 E C -0.588 176.006 176.600 -0.010 0.000 0.886 90 E CA -0.302 56.157 56.400 0.098 0.000 0.752 90 E CB 1.300 31.136 29.700 0.227 0.000 1.133 90 E HN 0.316 nan 8.360 nan 0.000 0.414 91 I N 2.294 122.806 120.570 -0.096 0.000 2.377 91 I HA 0.251 4.418 4.170 -0.005 0.000 0.293 91 I C -0.040 175.867 176.117 -0.350 0.000 0.987 91 I CA -0.520 60.598 61.300 -0.304 0.000 1.185 91 I CB 1.819 39.548 38.000 -0.451 0.000 1.341 91 I HN 0.327 nan 8.210 nan 0.000 0.455 92 T N 5.471 119.795 114.554 -0.383 0.000 2.770 92 T HA 0.318 4.665 4.350 -0.005 0.000 0.283 92 T C 0.291 174.766 174.700 -0.374 0.000 0.988 92 T CA -0.149 61.798 62.100 -0.256 0.000 0.957 92 T CB 0.903 69.691 68.868 -0.133 0.000 0.930 92 T HN 0.333 nan 8.240 nan 0.000 0.443 93 Y N 0.578 120.838 120.300 -0.068 0.000 2.476 93 Y HA 0.159 4.706 4.550 -0.005 0.000 0.283 93 Y C 1.500 177.358 175.900 -0.070 0.000 1.109 93 Y CA -0.194 57.862 58.100 -0.073 0.000 1.246 93 Y CB 0.393 38.820 38.460 -0.054 0.000 1.068 93 Y HN 0.468 nan 8.280 nan 0.000 0.552 94 D N 0.929 121.368 120.400 0.066 0.000 2.453 94 D HA 0.047 4.684 4.640 -0.005 0.000 0.223 94 D C -0.515 175.762 176.300 -0.039 0.000 1.183 94 D CA 0.295 54.304 54.000 0.014 0.000 0.933 94 D CB 0.220 41.026 40.800 0.011 0.000 1.038 94 D HN -0.046 nan 8.370 nan 0.000 0.513 95 T N 3.206 117.729 114.554 -0.052 0.000 2.794 95 T HA 0.461 4.808 4.350 -0.005 0.000 0.280 95 T C -1.641 173.009 174.700 -0.082 0.000 0.987 95 T CA -1.672 60.383 62.100 -0.075 0.000 0.993 95 T CB 1.562 70.370 68.868 -0.101 0.000 0.939 95 T HN 0.202 nan 8.240 nan 0.000 0.449 96 P HA 0.227 nan 4.420 nan 0.000 0.257 96 P C -0.077 177.117 177.300 -0.177 0.000 1.241 96 P CA -0.185 62.793 63.100 -0.204 0.000 0.816 96 P CB 0.089 31.605 31.700 -0.305 0.000 1.150 97 F N 1.536 121.482 119.950 -0.007 0.000 2.471 97 F HA 0.327 4.851 4.527 -0.005 0.000 0.353 97 F C 1.238 177.179 175.800 0.236 0.000 1.113 97 F CA 0.387 58.456 58.000 0.115 0.000 1.262 97 F CB 0.519 39.546 39.000 0.046 0.000 1.146 97 F HN -0.340 nan 8.300 nan 0.000 0.578 98 K N 2.406 123.119 120.400 0.522 0.000 2.498 98 K HA 0.349 4.666 4.320 -0.005 0.000 0.254 98 K C -0.638 176.091 176.600 0.216 0.000 0.933 98 K CA -1.038 55.473 56.287 0.373 0.000 0.806 98 K CB 2.348 34.963 32.500 0.192 0.000 1.301 98 K HN 0.576 nan 8.250 nan 0.000 0.432 99 R N 1.430 121.969 120.500 0.066 0.000 2.583 99 R HA -0.052 4.285 4.340 -0.005 0.000 0.274 99 R C 0.038 176.284 176.300 -0.090 0.000 0.998 99 R CA 0.780 56.786 56.100 -0.157 0.000 1.081 99 R CB 0.007 30.227 30.300 -0.132 0.000 0.940 99 R HN 0.682 nan 8.270 nan 0.000 0.413 100 E N -0.533 119.549 120.200 -0.195 0.000 3.286 100 E HA -0.221 4.127 4.350 -0.005 0.000 0.292 100 E C -0.676 175.931 176.600 0.011 0.000 0.928 100 E CA 0.918 57.287 56.400 -0.052 0.000 0.982 100 E CB -0.553 29.191 29.700 0.074 0.000 1.500 100 E HN 0.400 nan 8.360 nan 0.000 0.441 101 K N 0.791 121.108 120.400 -0.139 0.000 2.318 101 K HA 0.426 4.743 4.320 -0.005 0.000 0.249 101 K C 0.135 176.801 176.600 0.110 0.000 0.942 101 K CA -0.479 55.855 56.287 0.079 0.000 0.808 101 K CB 1.873 34.445 32.500 0.120 0.000 1.189 101 K HN 0.126 nan 8.250 nan 0.000 0.428 102 S N 1.280 117.114 115.700 0.224 0.000 2.617 102 S HA 0.735 5.202 4.470 -0.005 0.000 0.269 102 S C -0.092 174.586 174.600 0.130 0.000 1.292 102 S CA -0.507 57.763 58.200 0.116 0.000 1.010 102 S CB 0.103 63.374 63.200 0.118 0.000 0.944 102 S HN 0.450 nan 8.310 nan 0.000 0.536 103 F N -1.680 118.316 119.950 0.078 0.000 2.662 103 F HA 0.765 5.290 4.527 -0.004 0.000 0.312 103 F C -0.864 174.960 175.800 0.039 0.000 1.113 103 F CA -1.146 56.897 58.000 0.070 0.000 0.951 103 F CB 1.466 40.588 39.000 0.204 0.000 1.344 103 F HN 0.722 nan 8.300 nan 0.000 0.462 104 E N 2.280 122.667 120.200 0.310 0.000 2.218 104 E HA 0.551 4.899 4.350 -0.005 0.000 0.263 104 E C -1.758 174.996 176.600 0.257 0.000 0.879 104 E CA -0.647 55.889 56.400 0.226 0.000 0.762 104 E CB 1.787 31.533 29.700 0.078 0.000 1.166 104 E HN 0.768 nan 8.360 nan 0.000 0.415 105 I N 4.205 124.940 120.570 0.275 0.000 2.336 105 I HA 0.276 4.443 4.170 -0.005 0.000 0.292 105 I C -0.645 175.477 176.117 0.009 0.000 0.991 105 I CA -0.932 60.440 61.300 0.121 0.000 1.227 105 I CB 1.754 39.812 38.000 0.096 0.000 1.366 105 I HN 0.284 nan 8.210 nan 0.000 0.466 106 V N 7.740 127.643 119.914 -0.019 0.000 2.376 106 V HA 0.409 4.526 4.120 -0.005 0.000 0.287 106 V C 0.001 176.078 176.094 -0.028 0.000 1.015 106 V CA -0.447 61.836 62.300 -0.029 0.000 0.834 106 V CB 1.500 33.320 31.823 -0.005 0.000 1.001 106 V HN 0.478 nan 8.190 nan 0.000 0.428 107 I N 5.604 126.154 120.570 -0.033 0.000 2.315 107 I HA 0.440 4.608 4.170 -0.005 0.000 0.291 107 I C 0.025 176.204 176.117 0.103 0.000 1.006 107 I CA -0.037 61.285 61.300 0.035 0.000 1.265 107 I CB 1.300 39.321 38.000 0.035 0.000 1.387 107 I HN 0.568 nan 8.210 nan 0.000 0.475 108 M N 7.442 127.124 119.600 0.137 0.000 2.205 108 M HA 0.442 4.919 4.480 -0.005 0.000 0.344 108 M C -1.217 175.195 176.300 0.186 0.000 1.085 108 M CA -0.666 54.713 55.300 0.132 0.000 1.001 108 M CB 1.402 34.051 32.600 0.082 0.000 1.626 108 M HN 0.265 nan 8.290 nan 0.000 0.442 109 V N 6.822 126.844 119.914 0.180 0.000 2.432 109 V HA 0.325 4.442 4.120 -0.005 0.000 0.271 109 V C 0.124 176.241 176.094 0.039 0.000 1.046 109 V CA -0.318 62.053 62.300 0.118 0.000 0.945 109 V CB 0.544 32.458 31.823 0.151 0.000 0.992 109 V HN 0.833 nan 8.190 nan 0.000 0.471 110 L N 3.404 124.612 121.223 -0.024 0.000 2.299 110 L HA 0.553 4.891 4.340 -0.005 0.000 0.268 110 L C 1.437 178.322 176.870 0.025 0.000 1.012 110 L CA -0.917 53.913 54.840 -0.017 0.000 0.816 110 L CB 0.964 42.992 42.059 -0.052 0.000 1.355 110 L HN 0.442 nan 8.230 nan 0.000 0.457 111 K N 0.299 120.705 120.400 0.010 0.000 2.063 111 K HA -0.143 4.174 4.320 -0.005 0.000 0.208 111 K C 0.930 177.583 176.600 0.089 0.000 1.048 111 K CA 1.879 58.185 56.287 0.032 0.000 0.928 111 K CB 0.033 32.537 32.500 0.006 0.000 0.713 111 K HN 0.546 nan 8.250 nan 0.000 0.442 112 D N -0.523 119.871 120.400 -0.011 0.000 2.441 112 D HA 0.082 4.719 4.640 -0.005 0.000 0.210 112 D C -0.362 175.690 176.300 -0.413 0.000 1.102 112 D CA 0.262 54.229 54.000 -0.055 0.000 0.840 112 D CB 0.534 41.294 40.800 -0.067 0.000 0.990 112 D HN 0.380 nan 8.370 nan 0.000 0.505 113 K N -0.948 119.019 120.400 -0.721 0.000 2.615 113 K HA 0.367 4.685 4.320 -0.005 0.000 0.291 113 K C -1.357 174.736 176.600 -0.846 0.000 1.017 113 K CA -0.775 54.968 56.287 -0.906 0.000 0.882 113 K CB 0.750 33.039 32.500 -0.352 0.000 1.522 113 K HN -0.314 nan 8.250 nan 0.000 0.412 114 F N 1.065 120.757 119.950 -0.429 0.000 2.379 114 F HA 0.326 4.850 4.527 -0.005 0.000 0.332 114 F C 0.610 176.341 175.800 -0.116 0.000 1.096 114 F CA -0.282 57.578 58.000 -0.233 0.000 1.105 114 F CB 1.478 40.193 39.000 -0.475 0.000 1.189 114 F HN 0.366 nan 8.300 nan 0.000 0.515 115 Q N 2.363 122.261 119.800 0.163 0.000 2.353 115 Q HA 0.594 4.931 4.340 -0.005 0.000 0.268 115 Q C -1.878 174.230 176.000 0.181 0.000 1.045 115 Q CA -0.649 55.261 55.803 0.178 0.000 0.811 115 Q CB 2.313 31.130 28.738 0.131 0.000 1.305 115 Q HN 0.569 nan 8.270 nan 0.000 0.447 116 V N 2.108 122.136 119.914 0.190 0.000 2.487 116 V HA 0.751 4.868 4.120 -0.005 0.000 0.298 116 V C -0.506 175.646 176.094 0.096 0.000 1.028 116 V CA -0.776 61.586 62.300 0.102 0.000 0.860 116 V CB 1.386 33.244 31.823 0.058 0.000 0.991 116 V HN 0.842 nan 8.190 nan 0.000 0.427 117 A N 4.486 127.346 122.820 0.066 0.000 2.337 117 A HA 0.923 5.240 4.320 -0.005 0.000 0.329 117 A C -0.841 176.749 177.584 0.010 0.000 1.146 117 A CA -0.587 51.481 52.037 0.052 0.000 0.800 117 A CB 1.644 20.687 19.000 0.072 0.000 1.220 117 A HN 0.718 nan 8.150 nan 0.000 0.472 118 V N 2.816 122.715 119.914 -0.025 0.000 2.531 118 V HA 0.346 4.463 4.120 -0.005 0.000 0.301 118 V C -0.298 175.755 176.094 -0.067 0.000 1.034 118 V CA -0.826 61.430 62.300 -0.074 0.000 0.865 118 V CB 1.383 33.046 31.823 -0.268 0.000 0.995 118 V HN 0.988 nan 8.190 nan 0.000 0.424 119 N N 3.462 122.153 118.700 -0.015 0.000 2.727 119 N HA -0.206 4.531 4.740 -0.005 0.000 0.249 119 N C 1.111 176.621 175.510 0.000 0.000 1.048 119 N CA 1.565 54.615 53.050 -0.000 0.000 0.714 119 N CB -1.145 37.330 38.487 -0.021 0.000 0.959 119 N HN 1.669 nan 8.380 nan 0.000 0.544 120 G N -1.029 107.776 108.800 0.010 0.000 2.143 120 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.248 120 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.248 120 G C -0.072 174.841 174.900 0.023 0.000 0.991 120 G CA 0.905 46.016 45.100 0.017 0.000 0.689 120 G HN 0.758 nan 8.290 nan 0.000 0.522 121 K N -0.129 120.282 120.400 0.018 0.000 2.397 121 K HA 0.507 4.824 4.320 -0.005 0.000 0.253 121 K C 0.087 176.719 176.600 0.054 0.000 0.932 121 K CA -1.052 55.255 56.287 0.033 0.000 0.795 121 K CB 0.938 33.440 32.500 0.003 0.000 1.159 121 K HN 0.264 nan 8.250 nan 0.000 0.424 122 H N 2.218 121.293 119.070 0.009 0.000 3.070 122 H HA 0.024 4.577 4.556 -0.005 0.000 0.313 122 H C -0.239 175.106 175.328 0.029 0.000 0.997 122 H CA 1.293 57.354 56.048 0.022 0.000 1.438 122 H CB 0.912 30.688 29.762 0.023 0.000 1.455 122 H HN 0.702 nan 8.280 nan 0.000 0.575 123 T N 4.861 119.107 114.554 -0.513 0.000 3.098 123 T HA 0.209 4.556 4.350 -0.005 0.000 0.246 123 T C -0.568 173.909 174.700 -0.372 0.000 0.983 123 T CA 0.685 62.586 62.100 -0.332 0.000 1.094 123 T CB 0.274 69.092 68.868 -0.083 0.000 1.035 123 T HN 0.538 nan 8.240 nan 0.000 0.456 124 L N -1.069 119.973 121.223 -0.302 0.000 2.775 124 L HA 0.701 5.038 4.340 -0.005 0.000 0.263 124 L C -1.953 175.019 176.870 0.171 0.000 1.017 124 L CA -1.207 53.608 54.840 -0.040 0.000 0.891 124 L CB 1.206 43.333 42.059 0.113 0.000 1.482 124 L HN -0.105 nan 8.230 nan 0.000 0.410 125 L N 1.029 122.382 121.223 0.217 0.000 2.330 125 L HA 0.638 4.976 4.340 -0.005 0.000 0.271 125 L C -1.511 175.501 176.870 0.237 0.000 1.013 125 L CA -0.744 54.221 54.840 0.209 0.000 0.816 125 L CB 2.021 44.166 42.059 0.143 0.000 1.287 125 L HN 0.764 nan 8.230 nan 0.000 0.435 126 Y N 0.592 120.904 120.300 0.020 0.000 2.315 126 Y HA 0.521 5.068 4.550 -0.005 0.000 0.324 126 Y C 0.334 176.185 175.900 -0.083 0.000 1.062 126 Y CA -0.767 57.342 58.100 0.014 0.000 1.159 126 Y CB 1.692 40.154 38.460 0.003 0.000 1.145 126 Y HN 0.598 nan 8.280 nan 0.000 0.442 127 G N 4.490 113.054 108.800 -0.393 0.000 2.432 127 G HA2 0.076 4.033 3.960 -0.005 0.000 0.239 127 G HA3 0.076 4.033 3.960 -0.005 0.000 0.239 127 G C -0.536 174.179 174.900 -0.310 0.000 1.291 127 G CA -0.331 44.550 45.100 -0.365 0.000 0.863 127 G HN 0.714 nan 8.290 nan 0.000 0.560 128 H N 1.463 120.466 119.070 -0.111 0.000 2.964 128 H HA 0.094 4.647 4.556 -0.005 0.000 0.328 128 H C 1.145 176.480 175.328 0.013 0.000 1.030 128 H CA 0.418 56.455 56.048 -0.017 0.000 1.445 128 H CB 1.202 30.906 29.762 -0.097 0.000 1.449 128 H HN 0.610 nan 8.280 nan 0.000 0.581 129 R N 2.267 122.919 120.500 0.253 0.000 2.316 129 R HA 0.313 4.650 4.340 -0.005 0.000 0.201 129 R C 0.232 176.631 176.300 0.165 0.000 0.888 129 R CA 0.293 56.498 56.100 0.176 0.000 1.041 129 R CB 1.004 31.426 30.300 0.204 0.000 1.115 129 R HN 0.393 nan 8.270 nan 0.000 0.559 130 I N 0.455 121.145 120.570 0.200 0.000 2.569 130 I HA 0.295 4.462 4.170 -0.005 0.000 0.296 130 I C 0.407 176.563 176.117 0.065 0.000 1.028 130 I CA -1.073 60.304 61.300 0.128 0.000 1.082 130 I CB 2.026 40.113 38.000 0.146 0.000 1.264 130 I HN -0.004 nan 8.210 nan 0.000 0.429 131 G N 5.355 114.156 108.800 0.002 0.000 2.305 131 G HA2 0.137 4.094 3.960 -0.005 0.000 0.243 131 G HA3 0.137 4.094 3.960 -0.005 0.000 0.243 131 G C -1.611 173.221 174.900 -0.114 0.000 1.288 131 G CA -0.712 44.335 45.100 -0.089 0.000 0.901 131 G HN 0.461 nan 8.290 nan 0.000 0.516 132 P HA -0.099 nan 4.420 nan 0.000 0.226 132 P C 1.586 178.866 177.300 -0.034 0.000 1.153 132 P CA 0.825 63.831 63.100 -0.157 0.000 0.777 132 P CB 0.291 31.780 31.700 -0.352 0.000 0.794 133 E N 0.997 121.165 120.200 -0.054 0.000 2.267 133 E HA -0.192 4.155 4.350 -0.005 0.000 0.197 133 E C 1.231 177.833 176.600 0.003 0.000 0.998 133 E CA 1.125 57.513 56.400 -0.020 0.000 0.830 133 E CB -0.641 29.042 29.700 -0.029 0.000 0.751 133 E HN 0.195 nan 8.360 nan 0.000 0.491 134 K N 0.623 121.032 120.400 0.015 0.000 2.418 134 K HA 0.199 4.516 4.320 -0.005 0.000 0.195 134 K C 0.844 177.477 176.600 0.056 0.000 1.035 134 K CA 0.028 56.334 56.287 0.031 0.000 1.003 134 K CB 0.198 32.719 32.500 0.036 0.000 0.793 134 K HN 0.267 nan 8.250 nan 0.000 0.494 135 I N 2.903 123.522 120.570 0.083 0.000 2.352 135 I HA -0.033 4.134 4.170 -0.005 0.000 0.290 135 I C 0.474 176.647 176.117 0.093 0.000 1.036 135 I CA 0.034 61.406 61.300 0.120 0.000 1.336 135 I CB 0.750 38.866 38.000 0.193 0.000 1.407 135 I HN 0.053 nan 8.210 nan 0.000 0.497 136 D N 2.115 122.561 120.400 0.078 0.000 2.538 136 D HA 0.094 4.731 4.640 -0.005 0.000 0.241 136 D C -0.093 176.242 176.300 0.057 0.000 1.297 136 D CA -0.060 53.969 54.000 0.048 0.000 0.804 136 D CB 0.613 41.422 40.800 0.014 0.000 1.122 136 D HN 0.288 nan 8.370 nan 0.000 0.519 137 T N 0.816 115.424 114.554 0.090 0.000 2.952 137 T HA 0.474 4.821 4.350 -0.005 0.000 0.305 137 T C -1.548 173.233 174.700 0.134 0.000 1.064 137 T CA -0.656 61.497 62.100 0.087 0.000 1.008 137 T CB 2.186 71.087 68.868 0.055 0.000 1.078 137 T HN 0.078 nan 8.240 nan 0.000 0.459 138 L N 2.990 124.309 121.223 0.160 0.000 2.305 138 L HA 0.824 5.161 4.340 -0.005 0.000 0.284 138 L C 0.112 177.054 176.870 0.119 0.000 1.013 138 L CA -0.011 54.953 54.840 0.207 0.000 0.819 138 L CB 0.787 43.072 42.059 0.378 0.000 1.227 138 L HN 0.785 nan 8.230 nan 0.000 0.417 139 G N 6.097 114.905 108.800 0.013 0.000 2.379 139 G HA2 0.669 4.626 3.960 -0.005 0.000 0.327 139 G HA3 0.669 4.626 3.960 -0.005 0.000 0.327 139 G C -1.055 173.556 174.900 -0.481 0.000 1.145 139 G CA -0.465 44.437 45.100 -0.330 0.000 0.905 139 G HN 0.600 nan 8.290 nan 0.000 0.466 140 I N 1.623 121.853 120.570 -0.568 0.000 2.447 140 I HA 0.403 4.571 4.170 -0.005 0.000 0.287 140 I C -1.260 174.645 176.117 -0.353 0.000 1.023 140 I CA -0.719 60.392 61.300 -0.315 0.000 1.083 140 I CB 1.928 39.902 38.000 -0.045 0.000 1.245 140 I HN 0.359 nan 8.210 nan 0.000 0.434 141 Y N 3.279 123.686 120.300 0.178 0.000 2.581 141 Y HA 0.837 5.385 4.550 -0.005 0.000 0.345 141 Y C 0.678 176.673 175.900 0.158 0.000 1.036 141 Y CA -0.741 57.449 58.100 0.149 0.000 1.042 141 Y CB 1.852 40.395 38.460 0.139 0.000 1.289 141 Y HN 0.802 nan 8.280 nan 0.000 0.471 142 G N 1.232 110.211 108.800 0.297 0.000 2.545 142 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.216 142 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.216 142 G C -1.105 173.885 174.900 0.150 0.000 1.314 142 G CA -1.016 44.210 45.100 0.210 0.000 0.906 142 G HN 0.541 nan 8.290 nan 0.000 0.563 143 K N 0.231 120.712 120.400 0.135 0.000 2.184 143 K HA 0.543 4.860 4.320 -0.005 0.000 0.259 143 K C -0.517 176.072 176.600 -0.019 0.000 1.119 143 K CA -0.110 56.207 56.287 0.050 0.000 0.991 143 K CB 1.130 33.642 32.500 0.019 0.000 1.522 143 K HN 0.745 nan 8.250 nan 0.000 0.405 144 V N 1.950 121.811 119.914 -0.088 0.000 3.048 144 V HA 0.307 4.424 4.120 -0.005 0.000 0.303 144 V C -1.745 174.263 176.094 -0.142 0.000 1.214 144 V CA -0.958 61.181 62.300 -0.267 0.000 0.984 144 V CB 2.430 33.794 31.823 -0.766 0.000 1.054 144 V HN 0.650 nan 8.190 nan 0.000 0.430 145 N N 5.325 123.953 118.700 -0.120 0.000 2.417 145 N HA 0.463 5.201 4.740 -0.005 0.000 0.274 145 N C -1.331 174.070 175.510 -0.182 0.000 0.987 145 N CA -0.440 52.572 53.050 -0.064 0.000 0.912 145 N CB 1.404 39.921 38.487 0.050 0.000 1.177 145 N HN 0.564 nan 8.380 nan 0.000 0.490 146 I N 4.152 124.637 120.570 -0.142 0.000 2.354 146 I HA 0.186 4.353 4.170 -0.005 0.000 0.292 146 I C 1.300 177.371 176.117 -0.076 0.000 0.989 146 I CA -0.354 60.816 61.300 -0.217 0.000 1.188 146 I CB 0.959 38.839 38.000 -0.200 0.000 1.342 146 I HN 0.635 nan 8.210 nan 0.000 0.457 147 H N 3.248 122.220 119.070 -0.163 0.000 2.399 147 H HA 0.098 4.652 4.556 -0.004 0.000 0.300 147 H C 0.454 175.743 175.328 -0.065 0.000 1.048 147 H CA 0.334 56.320 56.048 -0.103 0.000 1.370 147 H CB 0.604 30.296 29.762 -0.116 0.000 1.428 147 H HN 0.661 nan 8.280 nan 0.000 0.534 148 S N 0.184 115.868 115.700 -0.027 0.000 2.547 148 S HA 0.514 4.981 4.470 -0.005 0.000 0.270 148 S C -1.264 173.190 174.600 -0.242 0.000 1.150 148 S CA -1.012 57.108 58.200 -0.133 0.000 0.850 148 S CB 1.955 65.109 63.200 -0.076 0.000 1.118 148 S HN 0.142 nan 8.310 nan 0.000 0.461 149 I N 1.153 121.521 120.570 -0.336 0.000 2.545 149 I HA 0.793 4.960 4.170 -0.005 0.000 0.292 149 I C 0.405 176.264 176.117 -0.430 0.000 1.040 149 I CA -0.527 60.535 61.300 -0.398 0.000 1.068 149 I CB 2.261 40.000 38.000 -0.436 0.000 1.251 149 I HN 1.033 nan 8.210 nan 0.000 0.424 150 G N 4.326 112.800 108.800 -0.543 0.000 2.684 150 G HA2 0.784 4.741 3.960 -0.005 0.000 0.290 150 G HA3 0.784 4.741 3.960 -0.005 0.000 0.290 150 G C -1.772 172.692 174.900 -0.726 0.000 1.425 150 G CA -0.429 44.395 45.100 -0.460 0.000 0.822 150 G HN 0.298 nan 8.290 nan 0.000 0.482 151 F N -0.393 119.427 119.950 -0.217 0.000 2.588 151 F HA 0.740 5.264 4.527 -0.004 0.000 0.314 151 F C 0.409 175.959 175.800 -0.416 0.000 1.069 151 F CA -0.929 56.808 58.000 -0.438 0.000 0.931 151 F CB 2.949 41.448 39.000 -0.835 0.000 1.260 151 F HN 0.399 nan 8.300 nan 0.000 0.465 152 S N 2.191 117.729 115.700 -0.270 0.000 2.664 152 S HA 0.556 5.023 4.470 -0.005 0.000 0.262 152 S C -1.321 173.174 174.600 -0.176 0.000 1.229 152 S CA -0.448 57.657 58.200 -0.158 0.000 1.151 152 S CB -0.263 62.901 63.200 -0.061 0.000 1.054 152 S HN 0.370 nan 8.310 nan 0.000 0.483 153 F N 3.546 123.561 119.950 0.108 0.000 2.438 153 F HA 0.382 4.906 4.527 -0.004 0.000 0.356 153 F C 1.400 177.231 175.800 0.052 0.000 1.099 153 F CA -0.366 57.678 58.000 0.074 0.000 1.185 153 F CB 1.111 40.134 39.000 0.038 0.000 1.115 153 F HN 0.549 nan 8.300 nan 0.000 0.526 154 S N 0.000 115.835 115.700 0.225 0.000 2.498 154 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 154 S CA 0.000 58.281 58.200 0.135 0.000 1.107 154 S CB 0.000 63.258 63.200 0.097 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517