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 3btz_1_A DATA FIRST_RESID 57 DATA SEQUENCE WRHIRAEGLD SSYTVLFGKA EADEIFQELE KEVEYFTGAL ARVQVFGKWH DATA SEQUENCE SVPRKQATYG DAGLTYTFSG LTLSPKPWIP VLERIRDHVS GVTGQTFNFV DATA SEQUENCE LINRYKDGSD HIGEHRDDCR ELAPGSPIAS VSFGASRDFV FRHKDSRGKS DATA SEQUENCE PSRRVAVVRL PLAHGSLLMM NHPTNTHWYH SLPVRKKVLA PRVNLTFRKI DATA SEQUENCE LL 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 57 W HA 0.000 nan 4.660 nan 0.000 0.303 57 W C 0.000 176.447 176.519 -0.120 0.000 1.175 57 W CA 0.000 57.262 57.345 -0.139 0.000 1.226 57 W CB 0.000 29.310 29.460 -0.250 0.000 1.126 58 R N 2.644 123.210 120.500 0.110 0.000 2.215 58 R HA 0.300 4.634 4.340 -0.010 0.000 0.336 58 R C -0.690 175.640 176.300 0.049 0.000 0.996 58 R CA -0.462 55.701 56.100 0.104 0.000 0.847 58 R CB 0.426 30.810 30.300 0.141 0.000 1.127 58 R HN 0.522 nan 8.270 nan 0.000 0.465 59 H N 5.807 124.964 119.070 0.144 0.000 2.782 59 H HA 0.141 4.694 4.556 -0.005 0.000 0.285 59 H C -0.092 175.270 175.328 0.058 0.000 1.093 59 H CA -0.244 55.864 56.048 0.101 0.000 1.410 59 H CB 0.578 30.377 29.762 0.062 0.000 1.439 59 H HN 0.415 nan 8.280 nan 0.000 0.469 60 I N 3.982 124.639 120.570 0.145 0.000 2.352 60 I HA 0.233 4.396 4.170 -0.010 0.000 0.290 60 I C 0.663 176.788 176.117 0.013 0.000 1.036 60 I CA 0.169 61.506 61.300 0.060 0.000 1.336 60 I CB 0.596 38.620 38.000 0.041 0.000 1.407 60 I HN 0.284 nan 8.210 nan 0.000 0.497 61 R N 4.697 125.187 120.500 -0.018 0.000 2.512 61 R HA 0.829 5.163 4.340 -0.010 0.000 0.291 61 R C -1.324 174.942 176.300 -0.055 0.000 1.097 61 R CA -0.296 55.778 56.100 -0.043 0.000 0.940 61 R CB 1.574 31.873 30.300 -0.000 0.000 1.198 61 R HN 0.831 nan 8.270 nan 0.000 0.429 62 A N 2.383 125.147 122.820 -0.093 0.000 2.486 62 A HA 0.405 4.719 4.320 -0.010 0.000 0.277 62 A C -1.063 176.589 177.584 0.113 0.000 1.282 62 A CA -0.767 51.279 52.037 0.015 0.000 0.784 62 A CB 1.015 20.035 19.000 0.035 0.000 1.350 62 A HN 0.741 nan 8.150 nan 0.000 0.454 63 E N 0.033 120.343 120.200 0.184 0.000 2.614 63 E HA 0.320 4.663 4.350 -0.010 0.000 0.245 63 E C 1.037 177.826 176.600 0.315 0.000 1.039 63 E CA 1.147 57.625 56.400 0.130 0.000 0.948 63 E CB -0.489 29.180 29.700 -0.052 0.000 0.937 63 E HN 1.874 nan 8.360 nan 0.000 0.498 64 G N 3.999 112.947 108.800 0.247 0.000 2.153 64 G HA2 -0.294 3.659 3.960 -0.010 0.000 0.252 64 G HA3 -0.294 3.659 3.960 -0.010 0.000 0.252 64 G C -0.081 175.092 174.900 0.454 0.000 0.994 64 G CA 0.351 45.688 45.100 0.395 0.000 0.698 64 G HN 0.544 nan 8.290 nan 0.000 0.521 65 L N 0.794 122.120 121.223 0.172 0.000 2.316 65 L HA 0.688 5.021 4.340 -0.010 0.000 0.280 65 L C -1.231 175.545 176.870 -0.156 0.000 1.006 65 L CA -0.884 53.800 54.840 -0.260 0.000 0.836 65 L CB 1.530 43.048 42.059 -0.902 0.000 1.221 65 L HN 0.071 nan 8.230 nan 0.000 0.418 66 D N 3.239 123.577 120.400 -0.102 0.000 2.469 66 D HA 0.576 5.210 4.640 -0.010 0.000 0.251 66 D C -1.398 174.907 176.300 0.009 0.000 1.173 66 D CA 0.053 54.042 54.000 -0.018 0.000 0.882 66 D CB 1.567 42.381 40.800 0.023 0.000 1.129 66 D HN 0.434 nan 8.370 nan 0.000 0.549 67 S N 0.961 116.688 115.700 0.044 0.000 2.596 67 S HA 0.824 5.287 4.470 -0.010 0.000 0.270 67 S C -1.453 173.235 174.600 0.147 0.000 1.155 67 S CA -0.872 57.386 58.200 0.097 0.000 0.827 67 S CB 1.684 64.930 63.200 0.077 0.000 1.130 67 S HN 0.496 nan 8.310 nan 0.000 0.467 68 S N 0.804 116.608 115.700 0.172 0.000 2.537 68 S HA 0.750 5.214 4.470 -0.010 0.000 0.270 68 S C -1.801 172.955 174.600 0.260 0.000 1.142 68 S CA -0.749 57.561 58.200 0.182 0.000 0.870 68 S CB 1.497 64.771 63.200 0.124 0.000 1.112 68 S HN 0.793 nan 8.310 nan 0.000 0.466 69 Y N 0.895 121.210 120.300 0.025 0.000 2.442 69 Y HA 0.744 5.287 4.550 -0.011 0.000 0.344 69 Y C -0.527 175.204 175.900 -0.281 0.000 0.976 69 Y CA -0.045 57.984 58.100 -0.118 0.000 1.040 69 Y CB 2.274 40.676 38.460 -0.096 0.000 1.228 69 Y HN 1.075 nan 8.280 nan 0.000 0.451 70 T N 4.460 118.403 114.554 -1.018 0.000 2.840 70 T HA 0.500 4.844 4.350 -0.010 0.000 0.317 70 T C -2.088 172.023 174.700 -0.982 0.000 1.401 70 T CA -0.557 60.927 62.100 -1.027 0.000 1.028 70 T CB 1.045 69.019 68.868 -1.490 0.000 1.317 70 T HN 0.428 nan 8.240 nan 0.000 0.495 71 V N 5.402 124.902 119.914 -0.689 0.000 2.350 71 V HA 0.386 4.500 4.120 -0.010 0.000 0.276 71 V C 1.154 176.979 176.094 -0.449 0.000 1.028 71 V CA -0.287 61.714 62.300 -0.500 0.000 0.860 71 V CB 1.141 32.786 31.823 -0.297 0.000 0.990 71 V HN 0.832 nan 8.190 nan 0.000 0.453 72 L N 3.971 124.904 121.223 -0.483 0.000 2.168 72 L HA 0.243 4.577 4.340 -0.010 0.000 0.203 72 L C 0.101 176.527 176.870 -0.741 0.000 1.078 72 L CA 1.249 55.687 54.840 -0.670 0.000 0.780 72 L CB 0.061 41.574 42.059 -0.909 0.000 0.939 72 L HN 0.428 nan 8.230 nan 0.000 0.451 73 F N -0.695 119.205 119.950 -0.083 0.000 2.522 73 F HA 0.539 5.061 4.527 -0.009 0.000 0.324 73 F C 1.041 176.833 175.800 -0.015 0.000 1.077 73 F CA -1.042 56.939 58.000 -0.031 0.000 0.944 73 F CB 0.778 39.808 39.000 0.050 0.000 1.175 73 F HN -0.200 nan 8.300 nan 0.000 0.468 74 G N 1.200 110.105 108.800 0.175 0.000 2.744 74 G HA2 0.048 4.002 3.960 -0.010 0.000 0.257 74 G HA3 0.048 4.002 3.960 -0.010 0.000 0.257 74 G C 0.817 175.824 174.900 0.179 0.000 1.244 74 G CA -0.314 44.861 45.100 0.124 0.000 0.916 74 G HN 0.765 nan 8.290 nan 0.000 0.564 75 K N -0.461 120.023 120.400 0.142 0.000 2.031 75 K HA -0.007 4.307 4.320 -0.010 0.000 0.205 75 K C 2.836 179.527 176.600 0.151 0.000 1.049 75 K CA 1.169 57.558 56.287 0.170 0.000 0.939 75 K CB -0.371 32.173 32.500 0.074 0.000 0.717 75 K HN 0.442 nan 8.250 nan 0.000 0.438 76 A N 1.640 124.515 122.820 0.092 0.000 1.859 76 A HA -0.281 4.033 4.320 -0.010 0.000 0.217 76 A C 2.053 179.682 177.584 0.075 0.000 1.198 76 A CA 2.150 54.226 52.037 0.066 0.000 0.629 76 A CB -0.788 18.237 19.000 0.042 0.000 0.830 76 A HN 0.597 nan 8.150 nan 0.000 0.446 77 E N -0.457 119.794 120.200 0.085 0.000 2.007 77 E HA -0.124 4.219 4.350 -0.010 0.000 0.194 77 E C 2.218 178.831 176.600 0.021 0.000 0.999 77 E CA 1.235 57.665 56.400 0.051 0.000 0.811 77 E CB -0.351 29.416 29.700 0.112 0.000 0.762 77 E HN 0.503 nan 8.360 nan 0.000 0.450 78 A N 1.235 124.136 122.820 0.135 0.000 1.958 78 A HA -0.282 4.032 4.320 -0.010 0.000 0.221 78 A C 1.898 179.617 177.584 0.225 0.000 1.178 78 A CA 2.144 54.260 52.037 0.132 0.000 0.642 78 A CB -0.770 18.293 19.000 0.104 0.000 0.816 78 A HN 0.373 nan 8.150 nan 0.000 0.453 79 D N -0.481 120.128 120.400 0.348 0.000 2.084 79 D HA -0.141 4.493 4.640 -0.010 0.000 0.194 79 D C 1.998 178.381 176.300 0.138 0.000 0.990 79 D CA 1.535 55.683 54.000 0.246 0.000 0.826 79 D CB -0.406 40.461 40.800 0.112 0.000 0.971 79 D HN 0.655 nan 8.370 nan 0.000 0.453 80 E N 0.326 120.549 120.200 0.038 0.000 2.049 80 E HA -0.173 4.171 4.350 -0.010 0.000 0.198 80 E C 2.456 178.986 176.600 -0.117 0.000 1.007 80 E CA 0.687 57.068 56.400 -0.031 0.000 0.809 80 E CB -0.144 29.522 29.700 -0.056 0.000 0.749 80 E HN 0.309 nan 8.360 nan 0.000 0.450 81 I N 0.553 120.972 120.570 -0.250 0.000 2.127 81 I HA -0.287 3.877 4.170 -0.010 0.000 0.241 81 I C 2.412 178.241 176.117 -0.479 0.000 1.075 81 I CA 1.152 62.161 61.300 -0.486 0.000 1.334 81 I CB -0.324 37.143 38.000 -0.888 0.000 1.040 81 I HN 0.091 nan 8.210 nan 0.000 0.405 82 F N 1.608 121.239 119.950 -0.532 0.000 2.147 82 F HA -0.352 4.169 4.527 -0.011 0.000 0.301 82 F C 2.553 178.259 175.800 -0.157 0.000 1.084 82 F CA 1.978 59.804 58.000 -0.290 0.000 1.268 82 F CB -0.223 38.786 39.000 0.016 0.000 1.009 82 F HN 0.046 nan 8.300 nan 0.000 0.486 83 Q N 0.849 120.624 119.800 -0.041 0.000 2.046 83 Q HA -0.199 4.135 4.340 -0.010 0.000 0.200 83 Q C 2.276 178.152 176.000 -0.208 0.000 0.975 83 Q CA 2.148 57.893 55.803 -0.097 0.000 0.836 83 Q CB -0.586 28.164 28.738 0.020 0.000 0.896 83 Q HN 0.646 nan 8.270 nan 0.000 0.428 84 E N -0.527 119.551 120.200 -0.203 0.000 2.058 84 E HA -0.194 4.150 4.350 -0.010 0.000 0.194 84 E C 2.005 178.456 176.600 -0.248 0.000 0.997 84 E CA 1.132 57.411 56.400 -0.202 0.000 0.801 84 E CB -0.184 29.396 29.700 -0.199 0.000 0.746 84 E HN 0.338 nan 8.360 nan 0.000 0.450 85 L N 0.956 121.980 121.223 -0.330 0.000 1.971 85 L HA -0.267 4.067 4.340 -0.010 0.000 0.215 85 L C 2.683 179.382 176.870 -0.284 0.000 1.072 85 L CA 1.427 56.069 54.840 -0.330 0.000 0.758 85 L CB -0.492 41.341 42.059 -0.376 0.000 0.889 85 L HN 0.191 nan 8.230 nan 0.000 0.433 86 E N 0.030 119.999 120.200 -0.385 0.000 2.070 86 E HA -0.288 4.056 4.350 -0.010 0.000 0.197 86 E C 2.098 178.605 176.600 -0.154 0.000 1.004 86 E CA 1.310 57.535 56.400 -0.291 0.000 0.805 86 E CB -0.243 29.206 29.700 -0.418 0.000 0.744 86 E HN 0.384 nan 8.360 nan 0.000 0.451 87 K N 0.329 120.634 120.400 -0.158 0.000 2.057 87 K HA -0.167 4.147 4.320 -0.010 0.000 0.207 87 K C 1.728 178.274 176.600 -0.091 0.000 1.049 87 K CA 1.219 57.443 56.287 -0.104 0.000 0.931 87 K CB 0.254 32.694 32.500 -0.100 0.000 0.714 87 K HN -0.013 nan 8.250 nan 0.000 0.440 88 E N 0.076 120.201 120.200 -0.125 0.000 2.206 88 E HA 0.028 4.371 4.350 -0.010 0.000 0.195 88 E C 0.396 176.913 176.600 -0.138 0.000 0.935 88 E CA 0.090 56.415 56.400 -0.125 0.000 0.875 88 E CB 0.057 29.666 29.700 -0.153 0.000 0.841 88 E HN -0.019 nan 8.360 nan 0.000 0.477 89 V N 4.052 123.846 119.914 -0.200 0.000 2.509 89 V HA -0.085 4.029 4.120 -0.010 0.000 0.297 89 V C 0.461 176.435 176.094 -0.201 0.000 1.014 89 V CA 0.648 62.769 62.300 -0.298 0.000 1.127 89 V CB -0.050 31.485 31.823 -0.480 0.000 0.925 89 V HN 0.074 nan 8.190 nan 0.000 0.480 90 E N 5.042 125.155 120.200 -0.145 0.000 2.115 90 E HA 0.352 4.695 4.350 -0.010 0.000 0.282 90 E C -1.205 175.192 176.600 -0.338 0.000 0.987 90 E CA -0.372 55.943 56.400 -0.142 0.000 0.797 90 E CB 1.015 30.647 29.700 -0.114 0.000 1.086 90 E HN 0.611 nan 8.360 nan 0.000 0.397 91 Y N 1.311 121.510 120.300 -0.168 0.000 2.354 91 Y HA 0.218 4.762 4.550 -0.010 0.000 0.322 91 Y C 0.407 176.186 175.900 -0.202 0.000 1.253 91 Y CA -0.710 57.267 58.100 -0.205 0.000 1.272 91 Y CB 0.674 39.081 38.460 -0.088 0.000 1.255 91 Y HN 0.422 nan 8.280 nan 0.000 0.500 92 F N 0.771 120.799 119.950 0.130 0.000 2.459 92 F HA 0.353 4.874 4.527 -0.011 0.000 0.346 92 F C 0.753 176.600 175.800 0.079 0.000 1.128 92 F CA -0.441 57.599 58.000 0.067 0.000 1.268 92 F CB 0.758 39.793 39.000 0.058 0.000 1.161 92 F HN 0.436 nan 8.300 nan 0.000 0.583 93 T N -0.941 113.772 114.554 0.264 0.000 2.838 93 T HA 0.736 5.080 4.350 -0.010 0.000 0.292 93 T C 0.305 175.065 174.700 0.100 0.000 1.113 93 T CA -0.343 61.846 62.100 0.147 0.000 1.008 93 T CB 1.232 70.158 68.868 0.097 0.000 1.259 93 T HN 1.246 nan 8.240 nan 0.000 0.520 94 G N 1.161 109.997 108.800 0.059 0.000 2.634 94 G HA2 -0.066 3.888 3.960 -0.010 0.000 0.309 94 G HA3 -0.066 3.888 3.960 -0.010 0.000 0.309 94 G C 1.368 176.268 174.900 0.001 0.000 1.265 94 G CA 1.580 46.693 45.100 0.021 0.000 0.998 94 G HN 1.950 nan 8.290 nan 0.000 0.551 95 A N -0.798 122.000 122.820 -0.036 0.000 1.971 95 A HA -0.018 4.296 4.320 -0.010 0.000 0.222 95 A C 2.424 179.963 177.584 -0.075 0.000 1.182 95 A CA 2.427 54.416 52.037 -0.081 0.000 0.649 95 A CB -0.460 18.482 19.000 -0.097 0.000 0.818 95 A HN 1.126 nan 8.150 nan 0.000 0.458 96 L N -1.460 119.728 121.223 -0.058 0.000 2.660 96 L HA 0.187 4.521 4.340 -0.010 0.000 0.238 96 L C 1.351 178.179 176.870 -0.071 0.000 1.161 96 L CA 0.385 55.136 54.840 -0.148 0.000 0.937 96 L CB -0.165 41.755 42.059 -0.230 0.000 1.122 96 L HN 0.441 nan 8.230 nan 0.000 0.435 97 A N -0.072 122.759 122.820 0.018 0.000 2.569 97 A HA 0.339 4.653 4.320 -0.010 0.000 0.284 97 A C 0.335 177.973 177.584 0.090 0.000 0.948 97 A CA -0.425 51.663 52.037 0.084 0.000 1.007 97 A CB 0.308 19.390 19.000 0.137 0.000 1.232 97 A HN 0.235 nan 8.150 nan 0.000 0.530 98 R N 0.686 121.232 120.500 0.076 0.000 2.371 98 R HA 0.473 4.806 4.340 -0.010 0.000 0.312 98 R C -0.124 176.330 176.300 0.257 0.000 0.980 98 R CA -0.352 55.845 56.100 0.163 0.000 0.867 98 R CB 1.978 32.355 30.300 0.128 0.000 1.163 98 R HN 0.313 nan 8.270 nan 0.000 0.492 99 V N 0.072 120.086 119.914 0.167 0.000 3.170 99 V HA 0.391 4.505 4.120 -0.010 0.000 0.309 99 V C -0.180 175.875 176.094 -0.065 0.000 1.071 99 V CA -0.663 61.648 62.300 0.019 0.000 1.063 99 V CB 1.580 33.346 31.823 -0.096 0.000 1.123 99 V HN 0.758 nan 8.190 nan 0.000 0.464 100 Q N 0.797 120.329 119.800 -0.446 0.000 2.337 100 Q HA 0.719 5.053 4.340 -0.010 0.000 0.270 100 Q C -2.053 173.707 176.000 -0.399 0.000 1.043 100 Q CA -0.602 54.706 55.803 -0.826 0.000 0.794 100 Q CB 2.255 30.010 28.738 -1.639 0.000 1.281 100 Q HN 0.801 nan 8.270 nan 0.000 0.446 101 V N 4.414 124.190 119.914 -0.231 0.000 2.851 101 V HA 0.353 4.467 4.120 -0.010 0.000 0.307 101 V C -0.421 175.729 176.094 0.093 0.000 1.129 101 V CA -0.627 61.656 62.300 -0.029 0.000 0.932 101 V CB 1.553 33.450 31.823 0.124 0.000 1.024 101 V HN 0.996 nan 8.190 nan 0.000 0.426 102 F N 3.483 123.380 119.950 -0.090 0.000 3.079 102 F HA -0.224 4.297 4.527 -0.011 0.000 0.274 102 F C 1.606 177.338 175.800 -0.114 0.000 0.940 102 F CA 1.794 59.750 58.000 -0.073 0.000 0.932 102 F CB -0.725 38.261 39.000 -0.023 0.000 0.891 102 F HN 1.164 nan 8.300 nan 0.000 0.722 103 G N 0.716 109.452 108.800 -0.106 0.000 2.198 103 G HA2 -0.338 3.615 3.960 -0.010 0.000 0.260 103 G HA3 -0.338 3.615 3.960 -0.010 0.000 0.260 103 G C 0.134 174.915 174.900 -0.199 0.000 1.025 103 G CA 0.402 45.396 45.100 -0.177 0.000 0.769 103 G HN 0.508 nan 8.290 nan 0.000 0.507 104 K N -0.840 119.403 120.400 -0.261 0.000 2.426 104 K HA 0.419 4.732 4.320 -0.010 0.000 0.254 104 K C -0.454 175.808 176.600 -0.564 0.000 0.936 104 K CA -0.895 55.214 56.287 -0.295 0.000 0.801 104 K CB 1.322 33.743 32.500 -0.133 0.000 1.139 104 K HN 0.186 nan 8.250 nan 0.000 0.424 105 W N 2.578 123.651 121.300 -0.377 0.000 2.251 105 W HA 0.221 4.875 4.660 -0.010 0.000 0.329 105 W C 0.545 176.732 176.519 -0.553 0.000 1.234 105 W CA 0.086 57.228 57.345 -0.340 0.000 1.228 105 W CB 0.720 30.077 29.460 -0.172 0.000 1.135 105 W HN 0.366 nan 8.180 nan 0.000 0.576 106 H N 0.521 119.751 119.070 0.266 0.000 3.038 106 H HA 0.219 4.769 4.556 -0.010 0.000 0.362 106 H C -0.793 174.620 175.328 0.143 0.000 1.167 106 H CA -1.091 55.053 56.048 0.158 0.000 1.197 106 H CB 1.637 31.458 29.762 0.098 0.000 1.840 106 H HN 0.152 nan 8.280 nan 0.000 0.540 107 S N 1.590 117.433 115.700 0.239 0.000 2.548 107 S HA 0.179 4.643 4.470 -0.010 0.000 0.277 107 S C 0.870 175.555 174.600 0.141 0.000 1.315 107 S CA -0.829 57.466 58.200 0.158 0.000 1.050 107 S CB 0.654 63.922 63.200 0.113 0.000 0.918 107 S HN 0.429 nan 8.310 nan 0.000 0.497 108 V N 1.742 121.730 119.914 0.122 0.000 2.599 108 V HA 0.213 4.327 4.120 -0.010 0.000 0.300 108 V C -2.292 173.832 176.094 0.050 0.000 1.034 108 V CA -1.648 60.709 62.300 0.094 0.000 1.115 108 V CB -0.548 31.350 31.823 0.124 0.000 0.934 108 V HN 0.600 nan 8.190 nan 0.000 0.485 109 P HA 0.129 nan 4.420 nan 0.000 0.251 109 P C 0.045 177.359 177.300 0.023 0.000 1.624 109 P CA 0.472 63.582 63.100 0.016 0.000 0.907 109 P CB -0.507 31.125 31.700 -0.114 0.000 1.867 110 R N -1.902 118.590 120.500 -0.014 0.000 3.247 110 R HA 0.342 4.676 4.340 -0.010 0.000 0.272 110 R C -1.616 174.623 176.300 -0.101 0.000 0.916 110 R CA -1.007 55.027 56.100 -0.111 0.000 0.799 110 R CB 0.395 30.499 30.300 -0.326 0.000 1.579 110 R HN -0.203 nan 8.270 nan 0.000 0.469 111 K N 0.450 120.740 120.400 -0.183 0.000 2.316 111 K HA 0.411 4.724 4.320 -0.010 0.000 0.251 111 K C -1.060 175.614 176.600 0.122 0.000 0.934 111 K CA -0.785 55.452 56.287 -0.084 0.000 0.802 111 K CB 2.501 34.767 32.500 -0.391 0.000 1.171 111 K HN 0.398 nan 8.250 nan 0.000 0.426 112 Q N 0.377 120.381 119.800 0.340 0.000 2.387 112 Q HA 0.774 5.107 4.340 -0.010 0.000 0.273 112 Q C -1.574 174.598 176.000 0.287 0.000 1.089 112 Q CA -0.857 55.156 55.803 0.350 0.000 0.824 112 Q CB 2.451 31.423 28.738 0.389 0.000 1.367 112 Q HN 0.719 nan 8.270 nan 0.000 0.443 113 A N 0.616 123.460 122.820 0.040 0.000 2.589 113 A HA 0.670 4.984 4.320 -0.010 0.000 0.296 113 A C -1.169 176.319 177.584 -0.160 0.000 1.062 113 A CA -0.697 51.160 52.037 -0.300 0.000 0.686 113 A CB 1.600 20.236 19.000 -0.607 0.000 1.282 113 A HN 0.617 nan 8.150 nan 0.000 0.404 114 T N -0.504 113.952 114.554 -0.164 0.000 2.786 114 T HA 0.717 5.061 4.350 -0.010 0.000 0.283 114 T C -0.974 173.382 174.700 -0.573 0.000 0.992 114 T CA -0.290 61.628 62.100 -0.302 0.000 0.954 114 T CB 0.414 69.317 68.868 0.057 0.000 0.934 114 T HN 0.420 nan 8.240 nan 0.000 0.440 115 Y N 1.482 121.345 120.300 -0.728 0.000 2.429 115 Y HA 0.751 5.295 4.550 -0.011 0.000 0.342 115 Y C 0.892 176.138 175.900 -1.089 0.000 1.004 115 Y CA -0.314 57.315 58.100 -0.786 0.000 1.075 115 Y CB 2.706 40.725 38.460 -0.735 0.000 1.214 115 Y HN 1.270 nan 8.280 nan 0.000 0.455 116 G N 1.193 109.421 108.800 -0.954 0.000 2.342 116 G HA2 0.174 4.128 3.960 -0.010 0.000 0.297 116 G HA3 0.174 4.128 3.960 -0.010 0.000 0.297 116 G C -1.937 172.771 174.900 -0.320 0.000 1.313 116 G CA -1.081 43.544 45.100 -0.792 0.000 0.830 116 G HN 0.347 nan 8.290 nan 0.000 0.506 117 D N 0.572 121.155 120.400 0.305 0.000 2.419 117 D HA 0.463 5.097 4.640 -0.010 0.000 0.236 117 D C 1.089 177.504 176.300 0.191 0.000 1.165 117 D CA 0.903 55.127 54.000 0.373 0.000 0.882 117 D CB 1.143 42.182 40.800 0.397 0.000 1.201 117 D HN 0.710 nan 8.370 nan 0.000 0.443 118 A N 0.549 123.468 122.820 0.164 0.000 2.483 118 A HA 0.466 4.780 4.320 -0.010 0.000 0.238 118 A C 1.493 179.139 177.584 0.103 0.000 1.070 118 A CA 0.628 52.730 52.037 0.108 0.000 0.770 118 A CB -0.009 19.049 19.000 0.096 0.000 1.008 118 A HN 0.807 nan 8.150 nan 0.000 0.497 119 G N 0.577 109.425 108.800 0.080 0.000 2.420 119 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.221 119 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.221 119 G C 0.346 175.288 174.900 0.070 0.000 1.117 119 G CA 0.142 45.284 45.100 0.069 0.000 0.657 119 G HN 1.033 nan 8.290 nan 0.000 0.512 120 L N 2.019 123.298 121.223 0.093 0.000 2.499 120 L HA 0.519 4.852 4.340 -0.010 0.000 0.281 120 L C 1.109 178.026 176.870 0.079 0.000 1.234 120 L CA 0.876 55.763 54.840 0.079 0.000 0.839 120 L CB 0.504 42.632 42.059 0.115 0.000 1.104 120 L HN 0.677 nan 8.230 nan 0.000 0.500 121 T N -1.211 113.367 114.554 0.039 0.000 2.843 121 T HA 0.501 4.845 4.350 -0.010 0.000 0.302 121 T C -1.395 173.337 174.700 0.053 0.000 1.232 121 T CA -0.749 61.396 62.100 0.075 0.000 1.009 121 T CB 1.589 70.493 68.868 0.059 0.000 1.254 121 T HN 0.447 nan 8.240 nan 0.000 0.504 122 Y N 0.765 121.057 120.300 -0.014 0.000 2.338 122 Y HA 0.609 5.152 4.550 -0.011 0.000 0.333 122 Y C -0.898 175.080 175.900 0.130 0.000 0.968 122 Y CA -0.302 57.797 58.100 -0.001 0.000 1.123 122 Y CB 2.127 40.630 38.460 0.073 0.000 1.165 122 Y HN 0.958 nan 8.280 nan 0.000 0.452 123 T N 7.924 122.368 114.554 -0.183 0.000 2.841 123 T HA 0.617 4.961 4.350 -0.010 0.000 0.285 123 T C -1.452 173.220 174.700 -0.046 0.000 0.991 123 T CA -0.420 61.637 62.100 -0.071 0.000 0.966 123 T CB 0.589 69.412 68.868 -0.074 0.000 0.962 123 T HN 0.484 nan 8.240 nan 0.000 0.438 124 F N -0.665 119.179 119.950 -0.177 0.000 2.662 124 F HA 0.696 5.217 4.527 -0.010 0.000 0.312 124 F C 0.386 176.149 175.800 -0.062 0.000 1.113 124 F CA -1.484 56.439 58.000 -0.129 0.000 0.951 124 F CB 0.759 39.692 39.000 -0.111 0.000 1.344 124 F HN 0.450 nan 8.300 nan 0.000 0.462 125 S N 1.272 116.935 115.700 -0.062 0.000 3.311 125 S HA 0.104 4.567 4.470 -0.010 0.000 0.373 125 S C 1.250 175.673 174.600 -0.296 0.000 0.945 125 S CA 1.612 59.716 58.200 -0.160 0.000 1.238 125 S CB -1.755 61.414 63.200 -0.052 0.000 0.893 125 S HN 2.383 nan 8.310 nan 0.000 0.478 126 G N -1.163 107.493 108.800 -0.241 0.000 2.159 126 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.256 126 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.256 126 G C -0.234 174.595 174.900 -0.118 0.000 0.977 126 G CA 0.298 45.284 45.100 -0.191 0.000 0.652 126 G HN 1.079 nan 8.290 nan 0.000 0.531 127 L N 1.165 122.229 121.223 -0.264 0.000 2.385 127 L HA 0.836 5.170 4.340 -0.010 0.000 0.273 127 L C -0.209 176.539 176.870 -0.203 0.000 0.990 127 L CA -0.351 54.349 54.840 -0.234 0.000 0.821 127 L CB 2.223 44.068 42.059 -0.356 0.000 1.279 127 L HN 0.039 nan 8.230 nan 0.000 0.412 128 T N 6.322 120.810 114.554 -0.110 0.000 2.771 128 T HA 0.611 4.955 4.350 -0.010 0.000 0.281 128 T C -0.505 174.158 174.700 -0.061 0.000 0.982 128 T CA -0.191 61.877 62.100 -0.053 0.000 0.978 128 T CB 0.706 69.551 68.868 -0.037 0.000 0.930 128 T HN 0.443 nan 8.240 nan 0.000 0.447 129 L N 3.508 124.748 121.223 0.029 0.000 2.342 129 L HA 0.454 4.788 4.340 -0.010 0.000 0.276 129 L C 0.567 177.507 176.870 0.118 0.000 0.997 129 L CA -0.903 53.919 54.840 -0.029 0.000 0.838 129 L CB 1.567 43.616 42.059 -0.017 0.000 1.224 129 L HN 0.668 nan 8.230 nan 0.000 0.416 130 S N 3.077 118.819 115.700 0.069 0.000 2.565 130 S HA 0.556 5.020 4.470 -0.010 0.000 0.274 130 S C -2.330 172.364 174.600 0.157 0.000 1.309 130 S CA -1.212 57.057 58.200 0.116 0.000 1.043 130 S CB 0.750 63.987 63.200 0.063 0.000 0.939 130 S HN 0.365 nan 8.310 nan 0.000 0.504 131 P HA 0.354 nan 4.420 nan 0.000 0.277 131 P C -0.880 176.335 177.300 -0.143 0.000 1.240 131 P CA -0.705 62.407 63.100 0.020 0.000 0.798 131 P CB 0.675 32.418 31.700 0.073 0.000 0.979 132 K N 2.416 122.574 120.400 -0.403 0.000 2.118 132 K HA 0.334 4.647 4.320 -0.010 0.000 0.264 132 K C -1.958 174.428 176.600 -0.357 0.000 1.000 132 K CA -1.924 54.087 56.287 -0.459 0.000 0.929 132 K CB -0.033 31.925 32.500 -0.903 0.000 1.021 132 K HN 0.415 nan 8.250 nan 0.000 0.463 133 P HA -0.100 nan 4.420 nan 0.000 0.266 133 P C -0.771 176.569 177.300 0.067 0.000 1.195 133 P CA 0.039 63.119 63.100 -0.034 0.000 0.768 133 P CB 0.328 32.055 31.700 0.045 0.000 0.838 134 W N 3.130 124.519 121.300 0.147 0.000 2.345 134 W HA 0.070 4.724 4.660 -0.011 0.000 0.346 134 W C 1.126 177.701 176.519 0.094 0.000 1.243 134 W CA 0.052 57.484 57.345 0.147 0.000 1.327 134 W CB -0.309 29.208 29.460 0.095 0.000 1.187 134 W HN 0.256 nan 8.180 nan 0.000 0.588 135 I N 0.334 121.078 120.570 0.290 0.000 2.740 135 I HA 0.431 4.595 4.170 -0.010 0.000 0.303 135 I C -1.679 174.489 176.117 0.084 0.000 1.044 135 I CA -2.856 58.512 61.300 0.113 0.000 1.064 135 I CB 2.145 40.129 38.000 -0.026 0.000 1.249 135 I HN 0.148 nan 8.210 nan 0.000 0.433 136 P HA -0.154 nan 4.420 nan 0.000 0.217 136 P C 1.649 178.939 177.300 -0.016 0.000 1.148 136 P CA 1.240 64.345 63.100 0.008 0.000 0.828 136 P CB 0.059 31.752 31.700 -0.011 0.000 0.783 137 V N 0.291 120.174 119.914 -0.051 0.000 2.237 137 V HA -0.236 3.877 4.120 -0.010 0.000 0.245 137 V C 2.823 178.895 176.094 -0.038 0.000 1.046 137 V CA 1.744 63.991 62.300 -0.088 0.000 1.007 137 V CB -1.629 30.099 31.823 -0.158 0.000 0.638 137 V HN -0.014 nan 8.190 nan 0.000 0.445 138 L N -0.323 120.899 121.223 -0.002 0.000 2.056 138 L HA -0.169 4.165 4.340 -0.010 0.000 0.207 138 L C 2.663 179.666 176.870 0.221 0.000 1.078 138 L CA 1.804 56.735 54.840 0.153 0.000 0.749 138 L CB -0.669 41.473 42.059 0.139 0.000 0.901 138 L HN 0.361 nan 8.230 nan 0.000 0.433 139 E N 0.151 120.441 120.200 0.151 0.000 2.130 139 E HA -0.254 4.090 4.350 -0.010 0.000 0.196 139 E C 2.392 178.951 176.600 -0.067 0.000 0.998 139 E CA 1.167 57.530 56.400 -0.061 0.000 0.806 139 E CB 0.097 29.752 29.700 -0.074 0.000 0.738 139 E HN 0.316 nan 8.360 nan 0.000 0.459 140 R N -0.099 120.393 120.500 -0.013 0.000 2.092 140 R HA -0.074 4.260 4.340 -0.010 0.000 0.231 140 R C 2.379 178.703 176.300 0.040 0.000 1.119 140 R CA 1.093 57.191 56.100 -0.004 0.000 0.970 140 R CB -0.088 30.203 30.300 -0.015 0.000 0.864 140 R HN 0.264 nan 8.270 nan 0.000 0.440 141 I N 0.644 121.253 120.570 0.066 0.000 2.133 141 I HA -0.283 3.881 4.170 -0.010 0.000 0.238 141 I C 2.554 178.616 176.117 -0.091 0.000 1.074 141 I CA 1.386 62.760 61.300 0.124 0.000 1.342 141 I CB -0.494 37.656 38.000 0.249 0.000 1.053 141 I HN 0.152 nan 8.210 nan 0.000 0.404 142 R N 1.506 121.829 120.500 -0.295 0.000 2.103 142 R HA -0.223 4.111 4.340 -0.010 0.000 0.242 142 R C 1.598 177.740 176.300 -0.263 0.000 1.142 142 R CA 2.270 58.004 56.100 -0.609 0.000 0.960 142 R CB -0.865 29.196 30.300 -0.399 0.000 0.858 142 R HN 0.242 nan 8.270 nan 0.000 0.439 143 D N -0.173 120.144 120.400 -0.139 0.000 2.104 143 D HA -0.189 4.445 4.640 -0.010 0.000 0.194 143 D C 1.829 178.122 176.300 -0.011 0.000 0.994 143 D CA 1.811 55.773 54.000 -0.063 0.000 0.830 143 D CB -0.529 40.242 40.800 -0.048 0.000 0.959 143 D HN 0.494 nan 8.370 nan 0.000 0.452 144 H N 0.316 119.354 119.070 -0.055 0.000 2.321 144 H HA -0.068 4.483 4.556 -0.009 0.000 0.300 144 H C 1.941 177.240 175.328 -0.049 0.000 1.087 144 H CA 1.623 57.658 56.048 -0.023 0.000 1.319 144 H CB -0.367 29.425 29.762 0.050 0.000 1.379 144 H HN -0.053 nan 8.280 nan 0.000 0.501 145 V N -0.313 119.497 119.914 -0.174 0.000 2.255 145 V HA -0.286 3.828 4.120 -0.010 0.000 0.247 145 V C 2.626 178.674 176.094 -0.076 0.000 1.051 145 V CA 2.002 64.165 62.300 -0.227 0.000 1.018 145 V CB -0.967 30.619 31.823 -0.394 0.000 0.641 145 V HN 0.457 nan 8.190 nan 0.000 0.445 146 S N 0.410 116.119 115.700 0.016 0.000 2.381 146 S HA -0.256 4.208 4.470 -0.010 0.000 0.230 146 S C 2.059 176.669 174.600 0.017 0.000 1.052 146 S CA 1.791 60.069 58.200 0.130 0.000 1.068 146 S CB -0.924 62.328 63.200 0.086 0.000 0.918 146 S HN 0.741 nan 8.310 nan 0.000 0.448 147 G N 0.532 109.299 108.800 -0.056 0.000 2.440 147 G HA2 -0.161 3.793 3.960 -0.010 0.000 0.218 147 G HA3 -0.161 3.793 3.960 -0.010 0.000 0.218 147 G C 1.425 176.273 174.900 -0.087 0.000 1.154 147 G CA 1.213 46.268 45.100 -0.074 0.000 0.767 147 G HN 0.468 nan 8.290 nan 0.000 0.552 148 V N 1.271 121.098 119.914 -0.144 0.000 2.346 148 V HA -0.096 4.017 4.120 -0.010 0.000 0.244 148 V C 3.220 179.324 176.094 0.016 0.000 1.037 148 V CA 2.281 64.532 62.300 -0.083 0.000 1.029 148 V CB -0.644 31.087 31.823 -0.153 0.000 0.663 148 V HN 0.626 nan 8.190 nan 0.000 0.454 149 T N -2.561 112.022 114.554 0.048 0.000 3.023 149 T HA 0.221 4.565 4.350 -0.010 0.000 0.266 149 T C 1.713 176.417 174.700 0.007 0.000 1.093 149 T CA 1.567 63.705 62.100 0.062 0.000 1.129 149 T CB 0.490 69.459 68.868 0.168 0.000 0.899 149 T HN 0.917 nan 8.240 nan 0.000 0.491 150 G N 0.887 109.688 108.800 0.000 0.000 2.454 150 G HA2 -0.262 3.691 3.960 -0.010 0.000 0.225 150 G HA3 -0.262 3.691 3.960 -0.010 0.000 0.225 150 G C 0.234 175.111 174.900 -0.038 0.000 1.138 150 G CA 0.106 45.191 45.100 -0.025 0.000 0.667 150 G HN 0.689 nan 8.290 nan 0.000 0.512 151 Q N 1.554 121.328 119.800 -0.043 0.000 2.584 151 Q HA 0.470 4.803 4.340 -0.010 0.000 0.235 151 Q C 0.718 176.545 176.000 -0.288 0.000 1.079 151 Q CA 1.237 56.926 55.803 -0.190 0.000 0.977 151 Q CB 0.515 29.103 28.738 -0.251 0.000 1.293 151 Q HN 0.911 nan 8.270 nan 0.000 0.553 152 T N -2.177 112.060 114.554 -0.529 0.000 2.916 152 T HA 0.805 5.149 4.350 -0.010 0.000 0.292 152 T C -0.751 173.524 174.700 -0.708 0.000 1.055 152 T CA -0.715 61.150 62.100 -0.392 0.000 1.009 152 T CB 0.842 69.624 68.868 -0.143 0.000 1.118 152 T HN 0.340 nan 8.240 nan 0.000 0.497 153 F N 1.356 121.366 119.950 0.100 0.000 2.601 153 F HA 0.506 5.027 4.527 -0.010 0.000 0.309 153 F C 0.626 176.605 175.800 0.298 0.000 1.089 153 F CA -1.157 56.982 58.000 0.230 0.000 0.940 153 F CB 2.054 41.239 39.000 0.309 0.000 1.273 153 F HN 0.700 nan 8.300 nan 0.000 0.450 154 N N 0.944 120.002 118.700 0.597 0.000 2.197 154 N HA 0.212 4.946 4.740 -0.010 0.000 0.228 154 N C -0.909 175.128 175.510 0.878 0.000 1.212 154 N CA 0.053 53.496 53.050 0.656 0.000 0.883 154 N CB 0.933 39.675 38.487 0.423 0.000 1.107 154 N HN 0.538 nan 8.380 nan 0.000 0.519 155 F N -0.093 120.231 119.950 0.624 0.000 2.678 155 F HA 0.648 5.168 4.527 -0.011 0.000 0.308 155 F C -1.961 174.005 175.800 0.277 0.000 1.118 155 F CA -0.937 57.251 58.000 0.314 0.000 0.959 155 F CB 1.840 40.970 39.000 0.216 0.000 1.305 155 F HN -0.191 nan 8.300 nan 0.000 0.443 156 V N 5.988 125.358 119.914 -0.905 0.000 2.752 156 V HA 0.552 4.665 4.120 -0.010 0.000 0.302 156 V C -2.006 173.479 176.094 -1.014 0.000 1.133 156 V CA -0.629 61.203 62.300 -0.780 0.000 0.919 156 V CB 1.817 33.175 31.823 -0.775 0.000 1.026 156 V HN 0.853 nan 8.190 nan 0.000 0.429 157 L N 7.761 128.614 121.223 -0.616 0.000 2.292 157 L HA 0.675 5.008 4.340 -0.010 0.000 0.284 157 L C -0.603 176.097 176.870 -0.284 0.000 1.065 157 L CA 0.385 54.975 54.840 -0.415 0.000 0.806 157 L CB 1.153 43.041 42.059 -0.286 0.000 1.175 157 L HN 0.614 nan 8.230 nan 0.000 0.431 158 I N 5.527 125.976 120.570 -0.201 0.000 2.382 158 I HA 0.383 4.546 4.170 -0.010 0.000 0.286 158 I C -0.589 175.543 176.117 0.025 0.000 1.002 158 I CA -0.498 60.734 61.300 -0.114 0.000 1.135 158 I CB 1.113 39.000 38.000 -0.190 0.000 1.288 158 I HN 0.582 nan 8.210 nan 0.000 0.448 159 N N 6.498 125.227 118.700 0.047 0.000 2.372 159 N HA 0.411 5.144 4.740 -0.010 0.000 0.291 159 N C -0.877 174.593 175.510 -0.065 0.000 1.024 159 N CA -0.652 52.374 53.050 -0.041 0.000 0.873 159 N CB 2.748 41.155 38.487 -0.133 0.000 1.206 159 N HN 0.523 nan 8.380 nan 0.000 0.486 160 R N 2.577 122.967 120.500 -0.182 0.000 2.393 160 R HA 0.299 4.633 4.340 -0.010 0.000 0.315 160 R C -1.289 174.805 176.300 -0.344 0.000 0.952 160 R CA -0.509 55.494 56.100 -0.162 0.000 0.842 160 R CB 0.572 30.717 30.300 -0.258 0.000 1.163 160 R HN 0.488 nan 8.270 nan 0.000 0.450 161 Y N 4.740 125.075 120.300 0.059 0.000 2.385 161 Y HA 0.152 4.696 4.550 -0.010 0.000 0.341 161 Y C 1.311 177.242 175.900 0.051 0.000 0.965 161 Y CA -0.666 57.469 58.100 0.057 0.000 1.180 161 Y CB 1.684 40.195 38.460 0.085 0.000 1.139 161 Y HN 0.592 nan 8.280 nan 0.000 0.502 162 K N 0.641 121.116 120.400 0.126 0.000 2.057 162 K HA -0.103 4.211 4.320 -0.010 0.000 0.207 162 K C -0.474 176.192 176.600 0.110 0.000 1.049 162 K CA 1.743 58.082 56.287 0.086 0.000 0.931 162 K CB 0.028 32.548 32.500 0.033 0.000 0.714 162 K HN 0.737 nan 8.250 nan 0.000 0.440 163 D N -2.554 117.919 120.400 0.122 0.000 2.664 163 D HA 0.176 4.810 4.640 -0.010 0.000 0.292 163 D C 0.489 176.852 176.300 0.104 0.000 1.214 163 D CA -0.455 53.602 54.000 0.096 0.000 0.932 163 D CB 0.355 41.193 40.800 0.063 0.000 1.420 163 D HN -0.053 nan 8.370 nan 0.000 0.471 164 G N -1.158 107.678 108.800 0.059 0.000 2.807 164 G HA2 0.005 3.959 3.960 -0.010 0.000 0.207 164 G HA3 0.005 3.959 3.960 -0.010 0.000 0.207 164 G C 0.905 175.825 174.900 0.033 0.000 1.151 164 G CA 0.993 46.113 45.100 0.034 0.000 0.800 164 G HN 0.527 nan 8.290 nan 0.000 0.523 165 S N -0.775 114.962 115.700 0.062 0.000 2.499 165 S HA 0.084 4.548 4.470 -0.010 0.000 0.225 165 S C 0.451 175.145 174.600 0.157 0.000 1.050 165 S CA -0.284 57.944 58.200 0.046 0.000 0.928 165 S CB 0.311 63.531 63.200 0.033 0.000 0.803 165 S HN 0.094 nan 8.310 nan 0.000 0.506 166 D N 3.479 124.021 120.400 0.236 0.000 2.493 166 D HA 0.320 4.954 4.640 -0.010 0.000 0.240 166 D C 0.368 176.991 176.300 0.539 0.000 1.142 166 D CA 0.802 55.027 54.000 0.376 0.000 0.872 166 D CB 0.386 41.382 40.800 0.326 0.000 1.173 166 D HN 0.707 nan 8.370 nan 0.000 0.467 167 H N 0.159 119.409 119.070 0.300 0.000 2.933 167 H HA 0.592 5.142 4.556 -0.010 0.000 0.310 167 H C -1.308 174.216 175.328 0.326 0.000 1.351 167 H CA -1.062 55.138 56.048 0.254 0.000 1.137 167 H CB 0.777 30.596 29.762 0.094 0.000 1.853 167 H HN 0.346 nan 8.280 nan 0.000 0.539 168 I N 0.924 121.616 120.570 0.203 0.000 2.533 168 I HA 0.555 4.719 4.170 -0.010 0.000 0.290 168 I C 0.220 176.420 176.117 0.139 0.000 1.056 168 I CA -0.589 60.783 61.300 0.120 0.000 1.057 168 I CB 1.756 39.909 38.000 0.256 0.000 1.240 168 I HN 0.881 nan 8.210 nan 0.000 0.423 169 G N 4.817 113.679 108.800 0.103 0.000 2.599 169 G HA2 0.227 4.180 3.960 -0.010 0.000 0.264 169 G HA3 0.227 4.180 3.960 -0.010 0.000 0.264 169 G C -0.498 174.568 174.900 0.277 0.000 1.200 169 G CA -0.428 44.772 45.100 0.166 0.000 0.896 169 G HN 0.706 nan 8.290 nan 0.000 0.536 170 E N 0.616 120.972 120.200 0.259 0.000 2.392 170 E HA 0.260 4.604 4.350 -0.010 0.000 0.264 170 E C -0.003 176.903 176.600 0.511 0.000 1.024 170 E CA 0.279 56.887 56.400 0.346 0.000 0.903 170 E CB 0.425 30.247 29.700 0.203 0.000 0.963 170 E HN 0.711 nan 8.360 nan 0.000 0.432 171 H N 0.970 120.222 119.070 0.303 0.000 2.935 171 H HA 0.398 4.948 4.556 -0.010 0.000 0.297 171 H C -1.127 174.077 175.328 -0.205 0.000 1.423 171 H CA -1.133 55.014 56.048 0.164 0.000 1.161 171 H CB 0.600 30.425 29.762 0.105 0.000 1.841 171 H HN 0.471 nan 8.280 nan 0.000 0.506 172 R N 0.209 120.459 120.500 -0.416 0.000 2.873 172 R HA 0.387 4.721 4.340 -0.010 0.000 0.264 172 R C -1.061 175.109 176.300 -0.216 0.000 1.026 172 R CA -1.015 54.771 56.100 -0.523 0.000 1.002 172 R CB 1.297 31.301 30.300 -0.494 0.000 1.174 172 R HN 0.445 nan 8.270 nan 0.000 0.488 173 D N 2.666 122.984 120.400 -0.136 0.000 2.422 173 D HA 0.088 4.722 4.640 -0.010 0.000 0.227 173 D C -0.651 175.670 176.300 0.035 0.000 1.190 173 D CA 0.202 54.240 54.000 0.063 0.000 0.905 173 D CB 0.768 41.682 40.800 0.189 0.000 1.034 173 D HN 0.510 nan 8.370 nan 0.000 0.507 174 D N 0.217 120.626 120.400 0.014 0.000 2.846 174 D HA 0.090 4.724 4.640 -0.010 0.000 0.279 174 D C -0.255 176.040 176.300 -0.009 0.000 1.222 174 D CA -0.631 53.367 54.000 -0.003 0.000 0.769 174 D CB -0.816 39.958 40.800 -0.042 0.000 1.299 174 D HN 0.173 nan 8.370 nan 0.000 0.537 175 C N -0.641 118.652 119.300 -0.011 0.000 2.493 175 C HA 0.640 5.094 4.460 -0.010 0.000 0.326 175 C C 1.905 176.878 174.990 -0.029 0.000 1.200 175 C CA -0.973 58.022 59.018 -0.038 0.000 1.739 175 C CB 1.731 29.414 27.740 -0.095 0.000 2.300 175 C HN 0.344 nan 8.230 nan 0.000 0.500 176 R N 1.506 121.988 120.500 -0.031 0.000 2.165 176 R HA -0.206 4.127 4.340 -0.010 0.000 0.254 176 R C 2.032 178.320 176.300 -0.021 0.000 1.153 176 R CA 2.442 58.528 56.100 -0.023 0.000 0.971 176 R CB -0.305 29.980 30.300 -0.025 0.000 0.878 176 R HN 0.928 nan 8.270 nan 0.000 0.449 177 E N 1.055 121.234 120.200 -0.035 0.000 2.409 177 E HA -0.141 4.203 4.350 -0.010 0.000 0.198 177 E C 0.484 177.078 176.600 -0.011 0.000 1.024 177 E CA 0.499 56.880 56.400 -0.033 0.000 0.861 177 E CB -0.165 29.498 29.700 -0.063 0.000 0.788 177 E HN 0.359 nan 8.360 nan 0.000 0.521 178 L N 1.965 123.191 121.223 0.006 0.000 2.319 178 L HA 0.274 4.608 4.340 -0.010 0.000 0.280 178 L C -0.002 176.889 176.870 0.035 0.000 1.099 178 L CA -0.322 54.544 54.840 0.045 0.000 0.828 178 L CB 0.898 42.999 42.059 0.069 0.000 1.150 178 L HN 0.027 nan 8.230 nan 0.000 0.442 179 A N 7.138 129.983 122.820 0.042 0.000 2.522 179 A HA 0.317 4.631 4.320 -0.010 0.000 0.256 179 A C -2.269 175.313 177.584 -0.003 0.000 1.086 179 A CA -0.996 51.050 52.037 0.016 0.000 0.763 179 A CB -0.626 18.382 19.000 0.014 0.000 1.024 179 A HN 0.523 nan 8.150 nan 0.000 0.502 180 P HA 0.276 nan 4.420 nan 0.000 0.265 180 P C 1.070 178.258 177.300 -0.185 0.000 1.222 180 P CA 1.640 64.688 63.100 -0.086 0.000 0.767 180 P CB 0.625 32.278 31.700 -0.079 0.000 0.801 181 G N 2.438 111.054 108.800 -0.306 0.000 2.234 181 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.235 181 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.235 181 G C 0.346 175.180 174.900 -0.110 0.000 0.997 181 G CA 0.129 44.949 45.100 -0.467 0.000 0.623 181 G HN 0.747 nan 8.290 nan 0.000 0.514 182 S N 1.654 117.336 115.700 -0.030 0.000 2.549 182 S HA 0.566 5.030 4.470 -0.010 0.000 0.286 182 S C -1.761 172.909 174.600 0.117 0.000 1.314 182 S CA -0.411 57.804 58.200 0.024 0.000 1.062 182 S CB 1.521 64.738 63.200 0.028 0.000 0.865 182 S HN 0.342 nan 8.310 nan 0.000 0.498 183 P HA 0.525 nan 4.420 nan 0.000 0.278 183 P C -0.734 176.771 177.300 0.342 0.000 1.258 183 P CA -0.751 62.479 63.100 0.218 0.000 0.811 183 P CB 0.422 32.240 31.700 0.196 0.000 1.063 184 I N -0.160 120.621 120.570 0.351 0.000 2.509 184 I HA 0.627 4.791 4.170 -0.010 0.000 0.293 184 I C -0.221 176.088 176.117 0.320 0.000 1.020 184 I CA -1.246 60.293 61.300 0.399 0.000 1.088 184 I CB 2.126 40.328 38.000 0.337 0.000 1.267 184 I HN 0.218 nan 8.210 nan 0.000 0.430 185 A N 3.833 126.814 122.820 0.268 0.000 2.273 185 A HA 0.535 4.849 4.320 -0.010 0.000 0.320 185 A C -0.209 177.456 177.584 0.134 0.000 1.358 185 A CA -0.332 51.784 52.037 0.132 0.000 0.910 185 A CB 0.741 19.669 19.000 -0.120 0.000 1.159 185 A HN 0.626 nan 8.150 nan 0.000 0.526 186 S N 1.991 117.729 115.700 0.063 0.000 2.422 186 S HA 0.501 4.965 4.470 -0.010 0.000 0.298 186 S C -0.390 174.198 174.600 -0.020 0.000 1.118 186 S CA -0.292 57.908 58.200 0.000 0.000 1.083 186 S CB 0.135 63.263 63.200 -0.120 0.000 0.971 186 S HN 0.589 nan 8.310 nan 0.000 0.478 187 V N 5.329 125.250 119.914 0.011 0.000 2.378 187 V HA 0.496 4.610 4.120 -0.010 0.000 0.288 187 V C -0.236 175.756 176.094 -0.171 0.000 1.016 187 V CA -0.783 61.481 62.300 -0.059 0.000 0.840 187 V CB 1.628 33.538 31.823 0.146 0.000 0.994 187 V HN 0.876 nan 8.190 nan 0.000 0.431 188 S N 4.801 120.292 115.700 -0.349 0.000 2.509 188 S HA 0.889 5.352 4.470 -0.010 0.000 0.297 188 S C -0.933 173.304 174.600 -0.606 0.000 1.118 188 S CA -0.550 57.495 58.200 -0.259 0.000 1.074 188 S CB 1.505 64.643 63.200 -0.103 0.000 1.038 188 S HN 0.405 nan 8.310 nan 0.000 0.498 189 F N 0.230 120.239 119.950 0.097 0.000 2.613 189 F HA 0.795 5.316 4.527 -0.010 0.000 0.314 189 F C 0.973 176.937 175.800 0.273 0.000 1.075 189 F CA 0.251 58.301 58.000 0.084 0.000 0.945 189 F CB 1.760 40.855 39.000 0.158 0.000 1.310 189 F HN 0.992 nan 8.300 nan 0.000 0.467 190 G N 0.826 109.934 108.800 0.513 0.000 2.545 190 G HA2 0.157 4.111 3.960 -0.010 0.000 0.240 190 G HA3 0.157 4.111 3.960 -0.010 0.000 0.240 190 G C -0.522 174.442 174.900 0.107 0.000 1.172 190 G CA -0.394 44.748 45.100 0.069 0.000 0.949 190 G HN 1.310 nan 8.290 nan 0.000 0.574 191 A N -0.016 122.837 122.820 0.055 0.000 2.440 191 A HA 0.644 4.958 4.320 -0.010 0.000 0.251 191 A C 0.950 178.565 177.584 0.052 0.000 1.089 191 A CA 1.265 53.320 52.037 0.029 0.000 0.779 191 A CB 0.208 19.226 19.000 0.031 0.000 1.022 191 A HN 1.821 nan 8.150 nan 0.000 0.492 192 S N 1.627 117.345 115.700 0.029 0.000 2.560 192 S HA 0.327 4.791 4.470 -0.010 0.000 0.284 192 S C 0.361 174.960 174.600 -0.001 0.000 1.327 192 S CA -0.009 58.204 58.200 0.022 0.000 1.055 192 S CB 0.051 63.258 63.200 0.011 0.000 0.868 192 S HN 0.644 nan 8.310 nan 0.000 0.506 193 R N 1.552 122.044 120.500 -0.013 0.000 2.808 193 R HA 0.364 4.697 4.340 -0.010 0.000 0.272 193 R C -1.472 174.807 176.300 -0.036 0.000 0.995 193 R CA -0.821 55.253 56.100 -0.044 0.000 0.917 193 R CB 1.232 31.475 30.300 -0.096 0.000 1.217 193 R HN 0.554 nan 8.270 nan 0.000 0.471 194 D N 1.578 121.949 120.400 -0.047 0.000 2.225 194 D HA 0.207 4.840 4.640 -0.010 0.000 0.248 194 D C -0.670 175.611 176.300 -0.030 0.000 1.096 194 D CA 0.106 54.084 54.000 -0.037 0.000 0.863 194 D CB 1.050 41.824 40.800 -0.044 0.000 1.156 194 D HN 0.184 nan 8.370 nan 0.000 0.450 195 F N 2.474 122.312 119.950 -0.186 0.000 2.427 195 F HA 0.327 4.848 4.527 -0.010 0.000 0.346 195 F C -0.667 174.971 175.800 -0.271 0.000 1.120 195 F CA -0.618 57.230 58.000 -0.253 0.000 1.033 195 F CB 1.090 39.897 39.000 -0.322 0.000 1.126 195 F HN -0.004 nan 8.300 nan 0.000 0.462 196 V N 6.564 126.189 119.914 -0.483 0.000 2.448 196 V HA 0.366 4.479 4.120 -0.010 0.000 0.295 196 V C -0.837 175.146 176.094 -0.185 0.000 1.025 196 V CA -0.804 61.367 62.300 -0.215 0.000 0.859 196 V CB 1.378 33.151 31.823 -0.083 0.000 0.988 196 V HN 0.494 nan 8.190 nan 0.000 0.431 197 F N 3.933 123.993 119.950 0.183 0.000 2.404 197 F HA 0.667 5.189 4.527 -0.009 0.000 0.354 197 F C 0.594 176.687 175.800 0.488 0.000 1.122 197 F CA -0.634 57.569 58.000 0.339 0.000 1.080 197 F CB 1.390 40.518 39.000 0.213 0.000 1.131 197 F HN 0.321 nan 8.300 nan 0.000 0.471 198 R N 1.392 122.337 120.500 0.742 0.000 2.711 198 R HA 0.278 4.612 4.340 -0.010 0.000 0.284 198 R C -0.567 175.970 176.300 0.395 0.000 0.968 198 R CA -0.943 55.485 56.100 0.546 0.000 0.924 198 R CB 1.780 32.231 30.300 0.251 0.000 1.162 198 R HN 0.641 nan 8.270 nan 0.000 0.465 199 H N 2.744 121.662 119.070 -0.254 0.000 2.525 199 H HA 0.018 4.568 4.556 -0.010 0.000 0.339 199 H C 0.714 175.859 175.328 -0.306 0.000 1.109 199 H CA 0.253 55.787 56.048 -0.858 0.000 1.352 199 H CB 1.469 30.463 29.762 -1.280 0.000 1.461 199 H HN 0.609 nan 8.280 nan 0.000 0.533 200 K N 3.050 122.882 120.400 -0.946 0.000 2.071 200 K HA -0.221 4.093 4.320 -0.010 0.000 0.217 200 K C 0.483 176.830 176.600 -0.422 0.000 1.054 200 K CA 2.422 58.419 56.287 -0.484 0.000 0.937 200 K CB 0.025 32.249 32.500 -0.460 0.000 0.719 200 K HN 0.630 nan 8.250 nan 0.000 0.454 201 D N -0.329 119.706 120.400 -0.608 0.000 2.328 201 D HA 0.029 4.663 4.640 -0.010 0.000 0.226 201 D C 0.831 177.105 176.300 -0.043 0.000 1.066 201 D CA 0.336 54.238 54.000 -0.163 0.000 0.861 201 D CB 0.649 41.444 40.800 -0.008 0.000 0.912 201 D HN 0.157 nan 8.370 nan 0.000 0.521 202 S N -0.159 115.507 115.700 -0.056 0.000 2.511 202 S HA 0.128 4.592 4.470 -0.010 0.000 0.214 202 S C 0.894 175.466 174.600 -0.047 0.000 0.997 202 S CA -0.295 57.899 58.200 -0.009 0.000 0.908 202 S CB 1.068 64.288 63.200 0.034 0.000 0.803 202 S HN 0.170 nan 8.310 nan 0.000 0.504 203 R N 1.150 121.588 120.500 -0.103 0.000 2.560 203 R HA 0.577 4.911 4.340 -0.010 0.000 0.270 203 R C 0.579 176.826 176.300 -0.087 0.000 1.074 203 R CA 0.374 56.400 56.100 -0.123 0.000 1.140 203 R CB 0.395 30.548 30.300 -0.246 0.000 1.073 203 R HN 0.236 nan 8.270 nan 0.000 0.527 204 G N 0.726 109.484 108.800 -0.071 0.000 2.662 204 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.686 204 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.686 204 G C 0.480 175.363 174.900 -0.029 0.000 1.271 204 G CA -0.198 44.874 45.100 -0.047 0.000 0.816 204 G HN 0.697 nan 8.290 nan 0.000 0.608 205 K N -0.659 119.729 120.400 -0.021 0.000 2.066 205 K HA -0.200 4.114 4.320 -0.010 0.000 0.221 205 K C 1.187 177.780 176.600 -0.012 0.000 1.056 205 K CA 2.456 58.734 56.287 -0.014 0.000 0.950 205 K CB -0.517 31.977 32.500 -0.010 0.000 0.726 205 K HN 1.847 nan 8.250 nan 0.000 0.456 206 S N 2.034 117.727 115.700 -0.012 0.000 2.746 206 S HA 0.419 4.883 4.470 -0.010 0.000 0.273 206 S C -2.385 172.207 174.600 -0.012 0.000 1.172 206 S CA -1.487 56.707 58.200 -0.010 0.000 1.116 206 S CB 1.829 65.025 63.200 -0.007 0.000 1.057 206 S HN 0.196 nan 8.310 nan 0.000 0.483 207 P HA 0.295 nan 4.420 nan 0.000 0.274 207 P C 0.993 178.287 177.300 -0.010 0.000 1.256 207 P CA -0.434 62.656 63.100 -0.015 0.000 0.795 207 P CB 1.112 32.805 31.700 -0.012 0.000 1.038 208 S N 0.464 116.159 115.700 -0.010 0.000 2.338 208 S HA -0.073 4.391 4.470 -0.010 0.000 0.218 208 S C 0.774 175.374 174.600 -0.001 0.000 1.032 208 S CA 0.871 59.068 58.200 -0.005 0.000 0.999 208 S CB -0.125 63.072 63.200 -0.005 0.000 0.905 208 S HN 0.519 nan 8.310 nan 0.000 0.439 209 R N 0.277 120.781 120.500 0.007 0.000 2.854 209 R HA 0.556 4.890 4.340 -0.010 0.000 0.271 209 R C -1.034 175.270 176.300 0.007 0.000 0.994 209 R CA -0.892 55.208 56.100 0.000 0.000 0.945 209 R CB 1.204 31.495 30.300 -0.015 0.000 1.194 209 R HN 0.279 nan 8.270 nan 0.000 0.476 210 R N 0.368 120.869 120.500 0.000 0.000 2.288 210 R HA 0.494 4.827 4.340 -0.010 0.000 0.326 210 R C -0.429 175.875 176.300 0.007 0.000 0.959 210 R CA -0.845 55.260 56.100 0.009 0.000 0.834 210 R CB 1.065 31.372 30.300 0.011 0.000 1.157 210 R HN 0.458 nan 8.270 nan 0.000 0.470 211 V N -0.365 119.558 119.914 0.015 0.000 2.715 211 V HA 0.819 4.933 4.120 -0.010 0.000 0.310 211 V C 0.447 176.606 176.094 0.108 0.000 1.054 211 V CA -1.142 61.177 62.300 0.032 0.000 0.928 211 V CB 1.649 33.447 31.823 -0.041 0.000 1.007 211 V HN 0.908 nan 8.190 nan 0.000 0.437 212 A N 3.648 126.544 122.820 0.127 0.000 2.566 212 A HA 0.439 4.753 4.320 -0.010 0.000 0.245 212 A C 0.365 178.092 177.584 0.239 0.000 1.056 212 A CA 0.143 52.267 52.037 0.146 0.000 0.757 212 A CB -0.486 18.583 19.000 0.115 0.000 0.979 212 A HN 1.436 nan 8.150 nan 0.000 0.508 213 V N 3.499 123.538 119.914 0.207 0.000 2.763 213 V HA 0.083 4.197 4.120 -0.010 0.000 0.306 213 V C 0.526 176.757 176.094 0.228 0.000 1.059 213 V CA 0.080 62.535 62.300 0.258 0.000 1.138 213 V CB 1.057 32.982 31.823 0.170 0.000 0.940 213 V HN 0.565 nan 8.190 nan 0.000 0.489 214 V N 6.437 126.516 119.914 0.275 0.000 2.334 214 V HA 0.443 4.557 4.120 -0.010 0.000 0.281 214 V C 0.229 176.422 176.094 0.166 0.000 1.016 214 V CA -0.491 61.915 62.300 0.175 0.000 0.832 214 V CB 1.192 33.066 31.823 0.087 0.000 0.999 214 V HN 0.833 nan 8.190 nan 0.000 0.439 215 R N 4.753 125.306 120.500 0.089 0.000 2.589 215 R HA 0.922 5.255 4.340 -0.010 0.000 0.293 215 R C -1.364 174.937 176.300 0.002 0.000 0.963 215 R CA -0.636 55.488 56.100 0.040 0.000 0.905 215 R CB 1.813 32.128 30.300 0.025 0.000 1.144 215 R HN 0.736 nan 8.270 nan 0.000 0.459 216 L N 1.049 122.254 121.223 -0.030 0.000 2.591 216 L HA 0.652 4.986 4.340 -0.010 0.000 0.257 216 L C -2.975 173.820 176.870 -0.124 0.000 0.935 216 L CA -1.939 52.838 54.840 -0.105 0.000 0.873 216 L CB 2.692 44.647 42.059 -0.174 0.000 1.397 216 L HN 0.456 nan 8.230 nan 0.000 0.414 217 P HA 0.384 nan 4.420 nan 0.000 0.292 217 P C -1.147 176.048 177.300 -0.175 0.000 1.287 217 P CA -0.136 62.891 63.100 -0.122 0.000 0.800 217 P CB 1.480 33.128 31.700 -0.087 0.000 0.945 218 L N 2.690 123.871 121.223 -0.070 0.000 2.270 218 L HA 0.485 4.818 4.340 -0.010 0.000 0.286 218 L C 1.073 177.995 176.870 0.085 0.000 1.059 218 L CA -0.754 54.100 54.840 0.022 0.000 0.839 218 L CB 0.624 42.684 42.059 0.002 0.000 1.221 218 L HN 0.388 nan 8.230 nan 0.000 0.431 219 A N 1.945 124.874 122.820 0.182 0.000 2.366 219 A HA 0.113 4.427 4.320 -0.010 0.000 0.250 219 A C -0.079 177.552 177.584 0.078 0.000 1.099 219 A CA -0.252 51.864 52.037 0.131 0.000 0.794 219 A CB -0.004 19.091 19.000 0.158 0.000 1.056 219 A HN 0.759 nan 8.150 nan 0.000 0.499 220 H N -0.422 118.643 119.070 -0.009 0.000 3.070 220 H HA 0.348 4.898 4.556 -0.010 0.000 0.313 220 H C 1.358 176.663 175.328 -0.037 0.000 0.997 220 H CA 1.452 57.492 56.048 -0.013 0.000 1.438 220 H CB 0.066 29.832 29.762 0.007 0.000 1.455 220 H HN 1.451 nan 8.280 nan 0.000 0.575 221 G N 3.868 112.346 108.800 -0.536 0.000 2.198 221 G HA2 -0.281 3.672 3.960 -0.010 0.000 0.260 221 G HA3 -0.281 3.672 3.960 -0.010 0.000 0.260 221 G C 0.090 174.822 174.900 -0.282 0.000 1.025 221 G CA 0.525 45.365 45.100 -0.433 0.000 0.769 221 G HN 0.995 nan 8.290 nan 0.000 0.507 222 S N -1.203 114.275 115.700 -0.370 0.000 2.608 222 S HA 0.823 5.287 4.470 -0.010 0.000 0.291 222 S C -0.323 174.048 174.600 -0.381 0.000 1.146 222 S CA -1.005 56.951 58.200 -0.407 0.000 1.043 222 S CB 2.658 65.638 63.200 -0.368 0.000 1.037 222 S HN 1.202 nan 8.310 nan 0.000 0.520 223 L N 2.221 123.156 121.223 -0.480 0.000 2.307 223 L HA 0.729 5.063 4.340 -0.010 0.000 0.284 223 L C -1.133 175.594 176.870 -0.239 0.000 1.023 223 L CA -0.935 53.716 54.840 -0.315 0.000 0.810 223 L CB 1.356 43.223 42.059 -0.320 0.000 1.231 223 L HN 0.851 nan 8.230 nan 0.000 0.423 224 L N 5.723 126.910 121.223 -0.062 0.000 2.333 224 L HA 0.596 4.930 4.340 -0.010 0.000 0.280 224 L C -1.015 175.896 176.870 0.069 0.000 1.004 224 L CA -0.245 54.619 54.840 0.039 0.000 0.820 224 L CB 1.425 43.450 42.059 -0.056 0.000 1.247 224 L HN 0.558 nan 8.230 nan 0.000 0.416 225 M N 6.395 126.086 119.600 0.152 0.000 2.061 225 M HA 0.373 4.847 4.480 -0.010 0.000 0.346 225 M C -0.838 175.573 176.300 0.185 0.000 1.112 225 M CA -0.089 55.329 55.300 0.198 0.000 1.021 225 M CB 1.241 34.000 32.600 0.265 0.000 1.530 225 M HN 0.640 nan 8.290 nan 0.000 0.437 226 M N 3.999 123.717 119.600 0.198 0.000 2.589 226 M HA 0.224 4.698 4.480 -0.010 0.000 0.340 226 M C 0.079 176.491 176.300 0.187 0.000 1.308 226 M CA -0.340 55.082 55.300 0.202 0.000 1.332 226 M CB -0.048 32.714 32.600 0.269 0.000 1.219 226 M HN 0.429 nan 8.290 nan 0.000 0.467 227 N N 0.422 119.210 118.700 0.147 0.000 2.327 227 N HA 0.144 4.877 4.740 -0.010 0.000 0.257 227 N C -0.492 175.105 175.510 0.145 0.000 1.281 227 N CA -0.127 53.011 53.050 0.145 0.000 0.942 227 N CB 0.355 38.911 38.487 0.115 0.000 1.199 227 N HN 0.484 nan 8.380 nan 0.000 0.532 228 H N 0.182 119.285 119.070 0.055 0.000 2.467 228 H HA 0.294 4.843 4.556 -0.012 0.000 0.331 228 H C -1.822 173.531 175.328 0.041 0.000 1.120 228 H CA -1.415 54.657 56.048 0.041 0.000 1.270 228 H CB 1.034 30.812 29.762 0.027 0.000 1.466 228 H HN 0.324 nan 8.280 nan 0.000 0.504 229 P HA 0.115 nan 4.420 nan 0.000 0.241 229 P C 0.347 177.455 177.300 -0.321 0.000 1.783 229 P CA -0.111 62.470 63.100 -0.865 0.000 1.052 229 P CB 0.274 31.600 31.700 -0.624 0.000 1.594 230 T N 0.528 115.012 114.554 -0.116 0.000 2.607 230 T HA -0.177 4.167 4.350 -0.010 0.000 0.267 230 T C 1.565 176.296 174.700 0.052 0.000 1.049 230 T CA 1.922 64.018 62.100 -0.007 0.000 1.162 230 T CB -0.735 68.093 68.868 -0.066 0.000 0.863 230 T HN 0.291 nan 8.240 nan 0.000 0.424 231 N N 0.069 118.787 118.700 0.029 0.000 2.571 231 N HA 0.015 4.749 4.740 -0.010 0.000 0.189 231 N C 1.415 176.885 175.510 -0.067 0.000 1.154 231 N CA 0.499 53.567 53.050 0.031 0.000 0.907 231 N CB 0.109 38.651 38.487 0.092 0.000 0.977 231 N HN 0.302 nan 8.380 nan 0.000 0.449 232 T N -1.395 113.067 114.554 -0.153 0.000 3.010 232 T HA 0.036 4.380 4.350 -0.010 0.000 0.252 232 T C 1.028 175.591 174.700 -0.229 0.000 1.047 232 T CA 0.797 62.741 62.100 -0.259 0.000 1.140 232 T CB 0.064 68.655 68.868 -0.462 0.000 0.885 232 T HN 0.299 nan 8.240 nan 0.000 0.464 233 H N -1.777 117.273 119.070 -0.033 0.000 2.654 233 H HA 0.273 4.822 4.556 -0.012 0.000 0.264 233 H C -0.581 174.596 175.328 -0.252 0.000 0.954 233 H CA -0.317 55.670 56.048 -0.101 0.000 1.199 233 H CB 0.372 30.160 29.762 0.043 0.000 1.446 233 H HN 0.320 nan 8.280 nan 0.000 0.516 234 W N 0.520 121.836 121.300 0.027 0.000 2.683 234 W HA 0.346 4.999 4.660 -0.012 0.000 0.329 234 W C -0.793 175.746 176.519 0.032 0.000 1.037 234 W CA -0.897 56.490 57.345 0.071 0.000 1.232 234 W CB 0.585 30.015 29.460 -0.049 0.000 1.390 234 W HN -0.127 nan 8.180 nan 0.000 0.465 235 Y N 3.409 123.866 120.300 0.262 0.000 2.336 235 Y HA 0.210 4.753 4.550 -0.010 0.000 0.331 235 Y C 1.210 177.317 175.900 0.346 0.000 1.211 235 Y CA 0.278 58.469 58.100 0.153 0.000 1.346 235 Y CB 0.693 39.206 38.460 0.088 0.000 1.271 235 Y HN 0.408 nan 8.280 nan 0.000 0.538 236 H N -0.946 118.276 119.070 0.254 0.000 2.894 236 H HA 0.882 5.431 4.556 -0.011 0.000 0.368 236 H C -1.315 173.891 175.328 -0.202 0.000 1.181 236 H CA -1.060 54.974 56.048 -0.024 0.000 1.146 236 H CB 2.142 31.869 29.762 -0.058 0.000 1.839 236 H HN 0.588 nan 8.280 nan 0.000 0.557 237 S N 1.404 116.938 115.700 -0.276 0.000 2.611 237 S HA 0.407 4.871 4.470 -0.010 0.000 0.268 237 S C -1.674 172.652 174.600 -0.456 0.000 1.156 237 S CA -1.080 57.019 58.200 -0.168 0.000 0.817 237 S CB 2.072 65.277 63.200 0.008 0.000 1.122 237 S HN 0.561 nan 8.310 nan 0.000 0.466 238 L N 2.319 123.415 121.223 -0.212 0.000 2.401 238 L HA 0.576 4.910 4.340 -0.010 0.000 0.263 238 L C -2.597 174.234 176.870 -0.065 0.000 1.004 238 L CA -1.648 53.066 54.840 -0.210 0.000 0.881 238 L CB 1.608 43.500 42.059 -0.277 0.000 1.219 238 L HN 0.535 nan 8.230 nan 0.000 0.441 239 P HA 0.115 nan 4.420 nan 0.000 0.274 239 P C -0.252 177.028 177.300 -0.034 0.000 1.246 239 P CA -0.235 62.859 63.100 -0.011 0.000 0.795 239 P CB 1.001 32.681 31.700 -0.033 0.000 1.006 240 V N 2.613 122.475 119.914 -0.087 0.000 2.788 240 V HA -0.009 4.105 4.120 -0.010 0.000 0.307 240 V C 1.120 177.170 176.094 -0.074 0.000 1.069 240 V CA 0.931 63.157 62.300 -0.123 0.000 1.173 240 V CB -0.770 30.919 31.823 -0.223 0.000 0.925 240 V HN 0.525 nan 8.190 nan 0.000 0.492 241 R N 3.101 123.569 120.500 -0.053 0.000 2.687 241 R HA 0.311 4.645 4.340 -0.010 0.000 0.264 241 R C 0.896 177.180 176.300 -0.027 0.000 1.715 241 R CA -0.521 55.556 56.100 -0.039 0.000 1.633 241 R CB 0.509 30.787 30.300 -0.037 0.000 1.353 241 R HN 0.505 nan 8.270 nan 0.000 0.653 242 K N 0.852 121.234 120.400 -0.030 0.000 2.127 242 K HA -0.181 4.133 4.320 -0.010 0.000 0.208 242 K C 0.576 177.168 176.600 -0.012 0.000 1.047 242 K CA 1.469 57.743 56.287 -0.021 0.000 0.927 242 K CB 0.209 32.694 32.500 -0.024 0.000 0.716 242 K HN 0.320 nan 8.250 nan 0.000 0.450 243 K N 0.863 121.255 120.400 -0.014 0.000 2.555 243 K HA 0.017 4.331 4.320 -0.010 0.000 0.193 243 K C 0.259 176.855 176.600 -0.008 0.000 1.032 243 K CA 0.084 56.364 56.287 -0.011 0.000 1.004 243 K CB 0.155 32.647 32.500 -0.013 0.000 0.804 243 K HN -0.121 nan 8.250 nan 0.000 0.496 244 V N 1.644 121.555 119.914 -0.005 0.000 2.439 244 V HA 0.125 4.239 4.120 -0.010 0.000 0.282 244 V C 0.778 176.879 176.094 0.012 0.000 1.039 244 V CA -0.276 62.025 62.300 0.002 0.000 0.913 244 V CB 1.526 33.351 31.823 0.002 0.000 0.983 244 V HN 0.138 nan 8.190 nan 0.000 0.460 245 L N 3.442 124.672 121.223 0.012 0.000 2.685 245 L HA 0.493 4.827 4.340 -0.010 0.000 0.235 245 L C 1.215 178.102 176.870 0.028 0.000 1.070 245 L CA 0.356 55.206 54.840 0.018 0.000 0.888 245 L CB 0.000 42.064 42.059 0.008 0.000 1.203 245 L HN 0.663 nan 8.230 nan 0.000 0.499 246 A N 0.903 123.737 122.820 0.023 0.000 2.287 246 A HA 0.615 4.929 4.320 -0.010 0.000 0.273 246 A C -2.427 175.204 177.584 0.077 0.000 1.091 246 A CA -0.984 51.072 52.037 0.033 0.000 0.817 246 A CB -0.287 18.707 19.000 -0.010 0.000 1.069 246 A HN -0.097 nan 8.150 nan 0.000 0.492 247 P HA 0.530 nan 4.420 nan 0.000 0.282 247 P C -0.915 176.538 177.300 0.254 0.000 1.259 247 P CA -0.603 62.616 63.100 0.199 0.000 0.826 247 P CB 0.893 32.742 31.700 0.247 0.000 1.064 248 R N 0.796 121.481 120.500 0.309 0.000 2.628 248 R HA 0.597 4.931 4.340 -0.010 0.000 0.288 248 R C -1.894 174.656 176.300 0.417 0.000 0.980 248 R CA -0.819 55.496 56.100 0.358 0.000 0.891 248 R CB 1.516 31.974 30.300 0.262 0.000 1.188 248 R HN 0.234 nan 8.270 nan 0.000 0.450 249 V N 4.827 125.002 119.914 0.435 0.000 2.409 249 V HA 0.361 4.474 4.120 -0.010 0.000 0.291 249 V C -0.420 175.868 176.094 0.323 0.000 1.020 249 V CA -0.823 61.686 62.300 0.349 0.000 0.848 249 V CB 1.534 33.525 31.823 0.279 0.000 0.990 249 V HN 0.754 nan 8.190 nan 0.000 0.430 250 N N 4.534 123.394 118.700 0.266 0.000 2.342 250 N HA 0.491 5.224 4.740 -0.010 0.000 0.293 250 N C -1.834 173.725 175.510 0.081 0.000 1.026 250 N CA -0.623 52.540 53.050 0.188 0.000 0.857 250 N CB 1.994 40.627 38.487 0.244 0.000 1.256 250 N HN 0.396 nan 8.380 nan 0.000 0.484 251 L N 2.870 124.101 121.223 0.014 0.000 2.294 251 L HA 0.324 4.657 4.340 -0.010 0.000 0.283 251 L C 0.014 176.759 176.870 -0.208 0.000 1.015 251 L CA -0.523 54.206 54.840 -0.184 0.000 0.831 251 L CB 1.061 43.000 42.059 -0.200 0.000 1.217 251 L HN 0.497 nan 8.230 nan 0.000 0.420 252 T N 0.531 114.955 114.554 -0.218 0.000 2.753 252 T HA 0.574 4.918 4.350 -0.010 0.000 0.297 252 T C -0.156 174.447 174.700 -0.161 0.000 0.981 252 T CA -0.404 61.648 62.100 -0.081 0.000 0.956 252 T CB -0.047 68.861 68.868 0.065 0.000 0.936 252 T HN 0.029 nan 8.240 nan 0.000 0.463 253 F N 3.385 123.331 119.950 -0.006 0.000 2.404 253 F HA 0.606 5.127 4.527 -0.010 0.000 0.345 253 F C 1.237 177.215 175.800 0.296 0.000 1.110 253 F CA -0.743 57.257 58.000 0.000 0.000 1.130 253 F CB 1.230 39.930 39.000 -0.500 0.000 1.129 253 F HN 0.558 nan 8.300 nan 0.000 0.500 254 R N 1.287 122.238 120.500 0.752 0.000 2.795 254 R HA 0.548 4.882 4.340 -0.010 0.000 0.268 254 R C -1.601 175.076 176.300 0.630 0.000 1.041 254 R CA -1.386 55.158 56.100 0.739 0.000 0.927 254 R CB 1.834 32.440 30.300 0.511 0.000 1.235 254 R HN 0.416 nan 8.270 nan 0.000 0.463 255 K N 1.602 122.223 120.400 0.367 0.000 2.293 255 K HA 0.356 4.670 4.320 -0.010 0.000 0.267 255 K C -0.713 175.981 176.600 0.156 0.000 1.010 255 K CA -0.620 55.800 56.287 0.220 0.000 0.875 255 K CB 0.835 33.374 32.500 0.066 0.000 1.106 255 K HN 0.393 nan 8.250 nan 0.000 0.450 256 I N 3.622 124.273 120.570 0.134 0.000 2.822 256 I HA 0.369 4.533 4.170 -0.010 0.000 0.312 256 I C -0.284 175.859 176.117 0.043 0.000 1.011 256 I CA -1.180 60.144 61.300 0.039 0.000 1.105 256 I CB 1.312 39.256 38.000 -0.093 0.000 1.291 256 I HN 0.476 nan 8.210 nan 0.000 0.474 257 L N 3.367 124.599 121.223 0.016 0.000 2.331 257 L HA 0.608 4.942 4.340 -0.010 0.000 0.275 257 L C 0.195 177.076 176.870 0.018 0.000 1.022 257 L CA -0.422 54.429 54.840 0.019 0.000 0.812 257 L CB 1.075 43.139 42.059 0.008 0.000 1.257 257 L HN 0.465 nan 8.230 nan 0.000 0.435 258 L N 0.000 121.238 121.223 0.025 0.000 2.949 258 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 258 L CA 0.000 54.854 54.840 0.023 0.000 0.813 258 L CB 0.000 42.066 42.059 0.012 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502