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 1qxj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYKEPFGVKV DFETGIIEGA KKSVRRLSDM EGYFVDERAW KELVEKEDPV DATA SEQUENCE VYEVYAVEQE EKEGDLNFAT TVLYPGKVGK EFFFTKGHFH AKLDRAEVYV DATA SEQUENCE ALKGKGGMLL QTPEGDAKWI SMEPGTVVYV PPYWAHRTVN IGDEPFIFLA DATA SEQUENCE IYPADAGHDY GTIAEKGFSK IVIEENGEVK VVDNPRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.178 176.300 -0.203 0.000 1.140 1 M CA 0.000 55.170 55.300 -0.216 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.082 0.000 1.302 2 Y N 2.144 122.454 120.300 0.018 0.000 2.304 2 Y HA 0.357 4.888 4.550 -0.032 0.000 0.327 2 Y C 0.436 176.354 175.900 0.030 0.000 1.209 2 Y CA -0.336 57.777 58.100 0.021 0.000 1.299 2 Y CB 0.902 39.373 38.460 0.019 0.000 1.249 2 Y HN 0.394 nan 8.280 nan 0.000 0.519 3 K N 1.756 122.286 120.400 0.217 0.000 2.154 3 K HA 0.114 4.414 4.320 -0.032 0.000 0.264 3 K C -0.553 176.138 176.600 0.152 0.000 1.008 3 K CA -0.605 55.774 56.287 0.152 0.000 0.937 3 K CB 0.698 33.279 32.500 0.135 0.000 1.002 3 K HN 0.644 nan 8.250 nan 0.000 0.469 4 E N 2.741 123.032 120.200 0.151 0.000 2.257 4 E HA 0.100 4.430 4.350 -0.032 0.000 0.278 4 E C -2.181 174.544 176.600 0.209 0.000 1.049 4 E CA -1.806 54.688 56.400 0.157 0.000 0.876 4 E CB 0.592 30.380 29.700 0.146 0.000 1.035 4 E HN 0.226 nan 8.360 nan 0.000 0.419 5 P HA 0.073 nan 4.420 nan 0.000 0.269 5 P C -1.040 176.361 177.300 0.168 0.000 1.209 5 P CA 0.197 63.331 63.100 0.056 0.000 0.776 5 P CB 0.283 31.982 31.700 -0.002 0.000 0.876 6 F N -1.227 118.744 119.950 0.034 0.000 2.711 6 F HA 0.812 5.325 4.527 -0.024 0.000 0.313 6 F C -0.481 175.342 175.800 0.039 0.000 1.141 6 F CA -1.170 56.853 58.000 0.038 0.000 0.941 6 F CB 1.039 40.071 39.000 0.053 0.000 1.349 6 F HN 0.389 nan 8.300 nan 0.000 0.464 7 G N 0.425 109.381 108.800 0.260 0.000 2.482 7 G HA2 0.689 4.629 3.960 -0.032 0.000 0.317 7 G HA3 0.689 4.629 3.960 -0.032 0.000 0.317 7 G C -1.649 173.428 174.900 0.295 0.000 1.241 7 G CA -0.782 44.411 45.100 0.156 0.000 0.967 7 G HN 1.499 nan 8.290 nan 0.000 0.482 8 V N -1.270 118.796 119.914 0.254 0.000 2.962 8 V HA 0.702 4.803 4.120 -0.032 0.000 0.313 8 V C -0.505 175.670 176.094 0.135 0.000 1.099 8 V CA -1.533 60.910 62.300 0.238 0.000 0.971 8 V CB 1.979 34.018 31.823 0.360 0.000 1.028 8 V HN 0.650 nan 8.190 nan 0.000 0.430 9 K N 2.096 122.549 120.400 0.089 0.000 2.234 9 K HA 0.689 4.990 4.320 -0.032 0.000 0.282 9 K C -1.067 175.569 176.600 0.060 0.000 1.039 9 K CA -0.433 55.878 56.287 0.039 0.000 0.928 9 K CB 1.775 34.276 32.500 0.002 0.000 1.039 9 K HN 0.652 nan 8.250 nan 0.000 0.470 10 V N 3.266 123.223 119.914 0.071 0.000 2.417 10 V HA 0.077 4.178 4.120 -0.032 0.000 0.291 10 V C -0.278 175.884 176.094 0.114 0.000 1.024 10 V CA -0.838 61.541 62.300 0.131 0.000 0.861 10 V CB 1.588 33.563 31.823 0.254 0.000 0.985 10 V HN 0.742 nan 8.190 nan 0.000 0.436 11 D N 3.928 124.376 120.400 0.080 0.000 2.347 11 D HA 0.186 4.807 4.640 -0.032 0.000 0.235 11 D C 0.493 176.940 176.300 0.246 0.000 1.149 11 D CA -0.293 53.748 54.000 0.068 0.000 0.850 11 D CB 1.081 41.880 40.800 -0.002 0.000 1.061 11 D HN 0.336 nan 8.370 nan 0.000 0.487 12 F N 2.024 121.955 119.950 -0.032 0.000 2.451 12 F HA -0.041 4.469 4.527 -0.029 0.000 0.299 12 F C 2.115 177.902 175.800 -0.022 0.000 1.101 12 F CA 0.456 58.441 58.000 -0.026 0.000 1.436 12 F CB -0.214 38.778 39.000 -0.014 0.000 1.074 12 F HN 0.454 nan 8.300 nan 0.000 0.553 13 E N -0.694 119.602 120.200 0.161 0.000 2.190 13 E HA -0.045 4.286 4.350 -0.032 0.000 0.191 13 E C 2.117 178.748 176.600 0.052 0.000 0.978 13 E CA 1.576 58.029 56.400 0.089 0.000 0.839 13 E CB -0.487 29.251 29.700 0.064 0.000 0.787 13 E HN 0.436 nan 8.360 nan 0.000 0.473 14 T N -3.720 110.856 114.554 0.037 0.000 3.001 14 T HA 0.325 4.656 4.350 -0.032 0.000 0.251 14 T C 1.580 176.265 174.700 -0.025 0.000 1.040 14 T CA 0.737 62.844 62.100 0.011 0.000 0.985 14 T CB 0.676 69.543 68.868 -0.002 0.000 1.011 14 T HN 0.196 nan 8.240 nan 0.000 0.509 15 G N 1.823 110.605 108.800 -0.031 0.000 2.184 15 G HA2 -0.238 3.703 3.960 -0.032 0.000 0.264 15 G HA3 -0.238 3.703 3.960 -0.032 0.000 0.264 15 G C 0.078 174.851 174.900 -0.212 0.000 0.975 15 G CA 0.236 45.292 45.100 -0.073 0.000 0.642 15 G HN 0.685 nan 8.290 nan 0.000 0.536 16 I N 1.555 121.932 120.570 -0.322 0.000 2.533 16 I HA 0.287 4.437 4.170 -0.032 0.000 0.284 16 I C 0.876 176.746 176.117 -0.411 0.000 1.109 16 I CA -0.162 60.716 61.300 -0.703 0.000 1.412 16 I CB 0.698 38.407 38.000 -0.485 0.000 1.396 16 I HN 0.023 nan 8.210 nan 0.000 0.543 17 I N 6.457 126.752 120.570 -0.459 0.000 2.315 17 I HA 0.175 4.325 4.170 -0.032 0.000 0.291 17 I C 0.381 176.454 176.117 -0.075 0.000 1.006 17 I CA -0.595 60.646 61.300 -0.098 0.000 1.265 17 I CB 0.699 38.746 38.000 0.080 0.000 1.387 17 I HN 0.554 nan 8.210 nan 0.000 0.475 18 E N 4.945 125.133 120.200 -0.019 0.000 2.406 18 E HA 0.115 4.445 4.350 -0.032 0.000 0.258 18 E C 1.022 177.639 176.600 0.028 0.000 1.043 18 E CA 0.603 57.002 56.400 -0.001 0.000 0.929 18 E CB 0.393 30.098 29.700 0.009 0.000 0.969 18 E HN 0.974 nan 8.360 nan 0.000 0.462 19 G N 2.465 111.285 108.800 0.034 0.000 2.148 19 G HA2 -0.317 3.623 3.960 -0.032 0.000 0.254 19 G HA3 -0.317 3.623 3.960 -0.032 0.000 0.254 19 G C 0.330 175.252 174.900 0.037 0.000 0.981 19 G CA 0.097 45.215 45.100 0.030 0.000 0.670 19 G HN 0.737 nan 8.290 nan 0.000 0.528 20 A N -0.544 122.329 122.820 0.088 0.000 2.271 20 A HA 0.753 5.054 4.320 -0.032 0.000 0.288 20 A C 0.653 178.299 177.584 0.102 0.000 1.094 20 A CA 0.342 52.430 52.037 0.087 0.000 0.828 20 A CB 0.546 19.627 19.000 0.135 0.000 1.091 20 A HN 0.860 nan 8.150 nan 0.000 0.493 21 K N 1.048 121.473 120.400 0.040 0.000 2.436 21 K HA 0.079 4.380 4.320 -0.032 0.000 0.282 21 K C -0.197 176.393 176.600 -0.016 0.000 1.044 21 K CA 0.826 57.120 56.287 0.012 0.000 1.028 21 K CB 0.040 32.536 32.500 -0.006 0.000 0.919 21 K HN 0.526 nan 8.250 nan 0.000 0.474 22 K N 3.013 123.373 120.400 -0.067 0.000 2.213 22 K HA 0.297 4.598 4.320 -0.032 0.000 0.270 22 K C -1.032 175.442 176.600 -0.209 0.000 1.002 22 K CA -0.448 55.692 56.287 -0.246 0.000 0.868 22 K CB 0.834 33.193 32.500 -0.234 0.000 1.093 22 K HN 0.685 nan 8.250 nan 0.000 0.454 23 S N 2.140 117.687 115.700 -0.256 0.000 2.500 23 S HA 0.439 4.890 4.470 -0.032 0.000 0.301 23 S C -0.995 173.474 174.600 -0.219 0.000 1.092 23 S CA -0.822 57.267 58.200 -0.186 0.000 1.030 23 S CB 1.873 64.995 63.200 -0.131 0.000 1.031 23 S HN 0.347 nan 8.310 nan 0.000 0.483 24 V N 3.893 123.689 119.914 -0.197 0.000 2.448 24 V HA 0.554 4.654 4.120 -0.032 0.000 0.295 24 V C -0.458 175.474 176.094 -0.270 0.000 1.025 24 V CA -0.823 61.352 62.300 -0.208 0.000 0.859 24 V CB 1.509 33.245 31.823 -0.145 0.000 0.988 24 V HN 0.671 nan 8.190 nan 0.000 0.431 25 R N 4.209 124.461 120.500 -0.412 0.000 2.310 25 R HA 0.568 4.889 4.340 -0.032 0.000 0.324 25 R C -0.223 175.897 176.300 -0.301 0.000 0.955 25 R CA -0.474 55.351 56.100 -0.458 0.000 0.830 25 R CB 1.689 31.457 30.300 -0.887 0.000 1.154 25 R HN 0.665 nan 8.270 nan 0.000 0.458 26 R N 1.261 121.651 120.500 -0.183 0.000 2.607 26 R HA 0.234 4.555 4.340 -0.032 0.000 0.261 26 R C 1.412 177.659 176.300 -0.089 0.000 1.051 26 R CA -0.877 55.144 56.100 -0.132 0.000 1.110 26 R CB 0.772 31.008 30.300 -0.107 0.000 1.158 26 R HN 0.233 nan 8.270 nan 0.000 0.543 27 L N 1.439 122.595 121.223 -0.112 0.000 2.129 27 L HA -0.211 4.110 4.340 -0.032 0.000 0.212 27 L C 2.027 178.987 176.870 0.149 0.000 1.087 27 L CA 2.095 56.902 54.840 -0.055 0.000 0.757 27 L CB -0.472 41.441 42.059 -0.244 0.000 0.896 27 L HN 0.799 nan 8.230 nan 0.000 0.434 28 S N -2.345 113.371 115.700 0.027 0.000 2.474 28 S HA -0.108 4.342 4.470 -0.032 0.000 0.235 28 S C 1.446 176.213 174.600 0.278 0.000 0.997 28 S CA 0.876 59.175 58.200 0.165 0.000 0.949 28 S CB -0.563 62.643 63.200 0.009 0.000 0.766 28 S HN 0.506 nan 8.310 nan 0.000 0.517 29 D N 1.191 121.681 120.400 0.149 0.000 2.349 29 D HA 0.158 4.779 4.640 -0.032 0.000 0.224 29 D C 0.492 176.857 176.300 0.109 0.000 1.029 29 D CA 0.622 54.672 54.000 0.083 0.000 0.879 29 D CB 0.024 40.797 40.800 -0.046 0.000 0.906 29 D HN 0.525 nan 8.370 nan 0.000 0.528 30 M N 0.886 120.640 119.600 0.256 0.000 3.036 30 M HA 0.141 4.602 4.480 -0.032 0.000 0.323 30 M C -0.008 176.451 176.300 0.266 0.000 1.248 30 M CA -0.313 55.108 55.300 0.202 0.000 0.819 30 M CB 1.156 33.861 32.600 0.174 0.000 1.361 30 M HN -0.216 nan 8.290 nan 0.000 0.510 31 E N 0.532 120.787 120.200 0.092 0.000 2.360 31 E HA 0.308 4.638 4.350 -0.032 0.000 0.269 31 E C 1.194 177.621 176.600 -0.287 0.000 1.022 31 E CA 1.052 57.111 56.400 -0.568 0.000 0.887 31 E CB 0.573 30.081 29.700 -0.319 0.000 0.990 31 E HN 0.619 nan 8.360 nan 0.000 0.426 32 G N 3.232 111.748 108.800 -0.473 0.000 2.159 32 G HA2 -0.329 3.611 3.960 -0.032 0.000 0.256 32 G HA3 -0.329 3.611 3.960 -0.032 0.000 0.256 32 G C 0.321 175.101 174.900 -0.200 0.000 0.977 32 G CA 0.552 45.495 45.100 -0.261 0.000 0.652 32 G HN 0.650 nan 8.290 nan 0.000 0.531 33 Y N -0.778 119.432 120.300 -0.150 0.000 2.436 33 Y HA 0.489 5.020 4.550 -0.032 0.000 0.288 33 Y C 1.465 177.306 175.900 -0.099 0.000 1.112 33 Y CA 0.364 58.412 58.100 -0.088 0.000 1.220 33 Y CB 0.220 38.636 38.460 -0.074 0.000 1.073 33 Y HN 0.234 nan 8.280 nan 0.000 0.552 34 F N -1.176 118.924 119.950 0.251 0.000 2.397 34 F HA 0.233 4.741 4.527 -0.033 0.000 0.331 34 F C 1.130 177.020 175.800 0.149 0.000 1.090 34 F CA -0.695 57.449 58.000 0.240 0.000 1.065 34 F CB 0.956 40.063 39.000 0.177 0.000 1.184 34 F HN -0.379 nan 8.300 nan 0.000 0.499 35 V N -0.472 119.637 119.914 0.326 0.000 2.358 35 V HA -0.214 3.887 4.120 -0.032 0.000 0.246 35 V C 0.850 177.053 176.094 0.181 0.000 1.047 35 V CA 1.519 63.941 62.300 0.204 0.000 1.035 35 V CB -0.442 31.486 31.823 0.175 0.000 0.658 35 V HN 0.691 nan 8.190 nan 0.000 0.452 36 D N 0.597 121.125 120.400 0.213 0.000 2.483 36 D HA 0.042 4.663 4.640 -0.032 0.000 0.220 36 D C 1.393 177.819 176.300 0.211 0.000 1.173 36 D CA 0.027 54.128 54.000 0.169 0.000 0.964 36 D CB 0.641 41.520 40.800 0.131 0.000 1.046 36 D HN 0.321 nan 8.370 nan 0.000 0.517 37 E N 3.308 123.617 120.200 0.182 0.000 2.110 37 E HA -0.179 4.152 4.350 -0.032 0.000 0.193 37 E C 1.390 178.149 176.600 0.266 0.000 0.988 37 E CA 0.742 57.270 56.400 0.215 0.000 0.804 37 E CB 0.336 30.110 29.700 0.124 0.000 0.745 37 E HN 0.489 nan 8.360 nan 0.000 0.458 38 R N -0.177 120.427 120.500 0.174 0.000 2.092 38 R HA -0.068 4.253 4.340 -0.032 0.000 0.231 38 R C 2.401 178.776 176.300 0.126 0.000 1.119 38 R CA 1.088 57.270 56.100 0.138 0.000 0.970 38 R CB -0.252 30.100 30.300 0.087 0.000 0.864 38 R HN 0.102 nan 8.270 nan 0.000 0.440 39 A N 0.303 123.197 122.820 0.124 0.000 1.930 39 A HA -0.186 4.115 4.320 -0.032 0.000 0.217 39 A C 1.855 179.491 177.584 0.087 0.000 1.175 39 A CA 0.962 53.044 52.037 0.076 0.000 0.627 39 A CB -0.706 18.327 19.000 0.056 0.000 0.815 39 A HN 0.598 nan 8.150 nan 0.000 0.443 40 W N 0.869 122.161 121.300 -0.014 0.000 2.354 40 W HA -0.176 4.464 4.660 -0.034 0.000 0.315 40 W C 2.182 178.695 176.519 -0.010 0.000 1.206 40 W CA 2.172 59.499 57.345 -0.030 0.000 1.290 40 W CB -0.136 29.361 29.460 0.062 0.000 1.152 40 W HN 0.242 nan 8.180 nan 0.000 0.489 41 K N 0.453 120.969 120.400 0.193 0.000 2.044 41 K HA -0.310 3.991 4.320 -0.032 0.000 0.210 41 K C 2.219 178.713 176.600 -0.176 0.000 1.049 41 K CA 2.072 58.332 56.287 -0.045 0.000 0.927 41 K CB -0.634 31.973 32.500 0.178 0.000 0.713 41 K HN 0.284 nan 8.250 nan 0.000 0.443 42 E N 0.490 120.641 120.200 -0.082 0.000 2.051 42 E HA -0.217 4.113 4.350 -0.032 0.000 0.192 42 E C 2.089 178.606 176.600 -0.139 0.000 0.991 42 E CA 1.111 57.459 56.400 -0.087 0.000 0.799 42 E CB -0.072 29.604 29.700 -0.040 0.000 0.748 42 E HN 0.227 nan 8.360 nan 0.000 0.449 43 L N 0.837 121.957 121.223 -0.172 0.000 2.093 43 L HA -0.129 4.192 4.340 -0.032 0.000 0.208 43 L C 2.414 179.132 176.870 -0.254 0.000 1.085 43 L CA 1.158 55.891 54.840 -0.179 0.000 0.755 43 L CB -0.610 41.357 42.059 -0.153 0.000 0.904 43 L HN 0.008 nan 8.230 nan 0.000 0.435 44 V N -0.296 119.360 119.914 -0.430 0.000 2.332 44 V HA -0.254 3.846 4.120 -0.032 0.000 0.248 44 V C 2.618 178.547 176.094 -0.275 0.000 1.055 44 V CA 1.802 63.827 62.300 -0.458 0.000 1.038 44 V CB -0.596 30.759 31.823 -0.781 0.000 0.651 44 V HN 0.447 nan 8.190 nan 0.000 0.450 45 E N -0.085 119.979 120.200 -0.228 0.000 2.107 45 E HA -0.169 4.161 4.350 -0.032 0.000 0.191 45 E C 2.212 178.747 176.600 -0.109 0.000 0.982 45 E CA 0.905 57.219 56.400 -0.143 0.000 0.809 45 E CB -0.250 29.383 29.700 -0.110 0.000 0.756 45 E HN 0.541 nan 8.360 nan 0.000 0.459 46 K N 0.528 120.864 120.400 -0.107 0.000 2.103 46 K HA -0.134 4.167 4.320 -0.032 0.000 0.204 46 K C 1.691 178.246 176.600 -0.076 0.000 1.052 46 K CA 1.458 57.697 56.287 -0.080 0.000 0.945 46 K CB 0.334 32.790 32.500 -0.073 0.000 0.722 46 K HN 0.061 nan 8.250 nan 0.000 0.443 47 E N -0.811 119.333 120.200 -0.093 0.000 2.626 47 E HA -0.080 4.251 4.350 -0.032 0.000 0.194 47 E C -0.812 175.732 176.600 -0.093 0.000 0.950 47 E CA 0.158 56.511 56.400 -0.079 0.000 1.583 47 E CB 0.509 30.174 29.700 -0.058 0.000 1.881 47 E HN 0.119 nan 8.360 nan 0.000 0.979 48 D N 2.770 123.091 120.400 -0.132 0.000 2.755 48 D HA -0.129 4.492 4.640 -0.032 0.000 0.227 48 D C -2.352 173.881 176.300 -0.113 0.000 1.211 48 D CA 0.636 54.545 54.000 -0.151 0.000 0.663 48 D CB -0.119 40.594 40.800 -0.145 0.000 0.983 48 D HN 0.249 nan 8.370 nan 0.000 0.407 49 P HA -0.002 nan 4.420 nan 0.000 0.269 49 P C 0.098 177.352 177.300 -0.077 0.000 1.215 49 P CA -0.469 62.608 63.100 -0.037 0.000 0.780 49 P CB 0.742 32.507 31.700 0.108 0.000 0.898 50 V N 3.263 123.109 119.914 -0.112 0.000 2.521 50 V HA -0.053 4.047 4.120 -0.032 0.000 0.286 50 V C 1.842 177.933 176.094 -0.006 0.000 1.034 50 V CA 0.278 62.502 62.300 -0.127 0.000 1.045 50 V CB 0.883 32.573 31.823 -0.222 0.000 0.974 50 V HN 0.365 nan 8.190 nan 0.000 0.480 51 V N 4.968 124.882 119.914 -0.000 0.000 2.426 51 V HA 0.114 4.214 4.120 -0.032 0.000 0.242 51 V C 0.253 176.669 176.094 0.536 0.000 1.036 51 V CA 1.091 63.461 62.300 0.116 0.000 1.044 51 V CB -0.407 31.357 31.823 -0.098 0.000 0.688 51 V HN 0.940 nan 8.190 nan 0.000 0.462 52 Y N -1.590 118.847 120.300 0.229 0.000 2.624 52 Y HA 0.785 5.315 4.550 -0.032 0.000 0.334 52 Y C -1.017 174.977 175.900 0.157 0.000 1.155 52 Y CA -1.502 56.752 58.100 0.257 0.000 1.046 52 Y CB 1.088 39.657 38.460 0.182 0.000 1.316 52 Y HN 0.036 nan 8.280 nan 0.000 0.457 53 E N 1.629 121.977 120.200 0.247 0.000 2.238 53 E HA 0.699 5.030 4.350 -0.032 0.000 0.267 53 E C -1.572 175.025 176.600 -0.006 0.000 0.887 53 E CA -1.316 55.096 56.400 0.020 0.000 0.769 53 E CB 3.239 32.958 29.700 0.031 0.000 1.187 53 E HN 0.494 nan 8.360 nan 0.000 0.416 54 V N 2.701 122.521 119.914 -0.156 0.000 2.656 54 V HA 0.330 4.431 4.120 -0.032 0.000 0.307 54 V C -1.409 174.519 176.094 -0.277 0.000 1.051 54 V CA -0.838 61.413 62.300 -0.081 0.000 0.893 54 V CB 1.051 32.911 31.823 0.061 0.000 0.999 54 V HN 0.610 nan 8.190 nan 0.000 0.426 55 Y N 2.793 123.110 120.300 0.028 0.000 2.388 55 Y HA 0.739 5.267 4.550 -0.037 0.000 0.328 55 Y C 0.408 176.314 175.900 0.010 0.000 0.963 55 Y CA -0.426 57.686 58.100 0.020 0.000 1.240 55 Y CB 1.790 40.264 38.460 0.023 0.000 1.118 55 Y HN 0.725 nan 8.280 nan 0.000 0.484 56 A N 2.665 125.542 122.820 0.094 0.000 2.337 56 A HA 0.834 5.134 4.320 -0.032 0.000 0.329 56 A C -1.206 176.309 177.584 -0.114 0.000 1.146 56 A CA -0.726 51.323 52.037 0.021 0.000 0.800 56 A CB 1.038 20.088 19.000 0.083 0.000 1.220 56 A HN 0.474 nan 8.150 nan 0.000 0.472 57 V N 3.318 123.020 119.914 -0.354 0.000 2.325 57 V HA 0.324 4.424 4.120 -0.032 0.000 0.280 57 V C -0.270 175.611 176.094 -0.355 0.000 1.016 57 V CA -0.251 61.775 62.300 -0.456 0.000 0.818 57 V CB 0.637 31.910 31.823 -0.915 0.000 1.019 57 V HN 0.994 nan 8.190 nan 0.000 0.434 58 E N 3.141 123.251 120.200 -0.150 0.000 2.244 58 E HA 0.621 4.951 4.350 -0.032 0.000 0.266 58 E C -0.936 175.645 176.600 -0.031 0.000 0.914 58 E CA -0.925 55.421 56.400 -0.090 0.000 0.794 58 E CB 2.140 31.833 29.700 -0.012 0.000 1.210 58 E HN 0.474 nan 8.360 nan 0.000 0.414 59 Q N 0.793 120.581 119.800 -0.020 0.000 2.286 59 Q HA 0.306 4.627 4.340 -0.032 0.000 0.250 59 Q C -0.391 175.616 176.000 0.012 0.000 1.021 59 Q CA -0.583 55.228 55.803 0.014 0.000 0.930 59 Q CB 0.774 29.526 28.738 0.023 0.000 1.266 59 Q HN 0.470 nan 8.270 nan 0.000 0.491 60 E N 0.984 121.196 120.200 0.020 0.000 2.404 60 E HA 0.005 4.335 4.350 -0.032 0.000 0.261 60 E C -0.555 176.054 176.600 0.014 0.000 1.074 60 E CA 0.062 56.473 56.400 0.019 0.000 0.917 60 E CB 0.457 30.169 29.700 0.020 0.000 0.965 60 E HN 0.290 nan 8.360 nan 0.000 0.433 61 E N 2.547 122.757 120.200 0.016 0.000 1.774 61 E HA 0.029 4.360 4.350 -0.032 0.000 0.265 61 E C -0.653 175.952 176.600 0.008 0.000 1.207 61 E CA 0.388 56.795 56.400 0.011 0.000 1.054 61 E CB 0.120 29.830 29.700 0.016 0.000 1.074 61 E HN 0.090 nan 8.360 nan 0.000 0.433 62 K N 1.742 122.145 120.400 0.006 0.000 2.318 62 K HA 0.247 4.547 4.320 -0.032 0.000 0.249 62 K C -0.357 176.245 176.600 0.004 0.000 0.942 62 K CA -0.815 55.477 56.287 0.008 0.000 0.808 62 K CB 2.119 34.627 32.500 0.014 0.000 1.189 62 K HN 0.232 nan 8.250 nan 0.000 0.428 63 E N 0.073 120.277 120.200 0.006 0.000 2.452 63 E HA -0.015 4.315 4.350 -0.032 0.000 0.261 63 E C 0.800 177.404 176.600 0.007 0.000 0.987 63 E CA 1.216 57.619 56.400 0.006 0.000 0.926 63 E CB 0.337 30.043 29.700 0.009 0.000 0.934 63 E HN 0.864 nan 8.360 nan 0.000 0.452 64 G N 2.903 111.706 108.800 0.004 0.000 2.199 64 G HA2 -0.250 3.690 3.960 -0.032 0.000 0.254 64 G HA3 -0.250 3.690 3.960 -0.032 0.000 0.254 64 G C 0.152 175.052 174.900 -0.000 0.000 0.982 64 G CA 0.306 45.409 45.100 0.005 0.000 0.632 64 G HN 0.598 nan 8.290 nan 0.000 0.529 65 D N -0.191 120.207 120.400 -0.004 0.000 2.387 65 D HA 0.772 5.393 4.640 -0.032 0.000 0.255 65 D C 0.352 176.634 176.300 -0.030 0.000 1.081 65 D CA -0.279 53.716 54.000 -0.008 0.000 0.994 65 D CB 1.048 41.849 40.800 0.002 0.000 1.127 65 D HN 0.227 nan 8.370 nan 0.000 0.513 66 L N 1.808 123.009 121.223 -0.036 0.000 2.422 66 L HA 0.417 4.737 4.340 -0.032 0.000 0.264 66 L C -0.506 176.301 176.870 -0.106 0.000 0.984 66 L CA -0.989 53.805 54.840 -0.076 0.000 0.819 66 L CB 2.110 44.146 42.059 -0.038 0.000 1.330 66 L HN 0.237 nan 8.230 nan 0.000 0.410 67 N N 1.591 120.101 118.700 -0.317 0.000 2.432 67 N HA 0.747 5.468 4.740 -0.032 0.000 0.292 67 N C -1.182 174.093 175.510 -0.393 0.000 1.193 67 N CA -0.304 52.462 53.050 -0.472 0.000 0.878 67 N CB 2.063 39.982 38.487 -0.948 0.000 1.252 67 N HN 0.425 nan 8.380 nan 0.000 0.520 68 F N -1.854 117.920 119.950 -0.293 0.000 2.619 68 F HA 0.902 5.433 4.527 0.007 0.000 0.308 68 F C -1.272 174.589 175.800 0.102 0.000 1.097 68 F CA -1.244 56.708 58.000 -0.080 0.000 0.953 68 F CB 1.280 40.260 39.000 -0.033 0.000 1.287 68 F HN 0.492 nan 8.300 nan 0.000 0.446 69 A N 1.430 124.451 122.820 0.337 0.000 2.547 69 A HA 0.730 5.031 4.320 -0.032 0.000 0.297 69 A C -0.706 176.999 177.584 0.201 0.000 1.056 69 A CA -0.405 51.780 52.037 0.247 0.000 0.688 69 A CB 1.216 20.397 19.000 0.302 0.000 1.282 69 A HN 1.194 nan 8.150 nan 0.000 0.400 70 T N -0.346 114.306 114.554 0.163 0.000 2.928 70 T HA 0.759 5.090 4.350 -0.032 0.000 0.284 70 T C 0.003 174.663 174.700 -0.068 0.000 1.008 70 T CA -0.421 61.692 62.100 0.020 0.000 1.057 70 T CB 1.415 70.304 68.868 0.035 0.000 1.018 70 T HN 0.586 nan 8.240 nan 0.000 0.493 71 T N 1.512 115.789 114.554 -0.461 0.000 2.863 71 T HA 0.552 4.883 4.350 -0.032 0.000 0.285 71 T C -0.659 173.731 174.700 -0.517 0.000 1.009 71 T CA -0.650 61.156 62.100 -0.491 0.000 0.989 71 T CB 1.526 69.901 68.868 -0.822 0.000 1.004 71 T HN 0.597 nan 8.240 nan 0.000 0.455 72 V N 4.189 123.986 119.914 -0.195 0.000 2.313 72 V HA 0.412 4.512 4.120 -0.032 0.000 0.278 72 V C -0.282 175.707 176.094 -0.174 0.000 1.017 72 V CA -0.739 61.421 62.300 -0.235 0.000 0.823 72 V CB 1.214 32.937 31.823 -0.166 0.000 1.010 72 V HN 0.700 nan 8.190 nan 0.000 0.443 73 L N 5.974 127.132 121.223 -0.110 0.000 2.262 73 L HA 0.534 4.855 4.340 -0.032 0.000 0.288 73 L C -0.704 176.249 176.870 0.139 0.000 1.035 73 L CA -0.493 54.457 54.840 0.183 0.000 0.820 73 L CB 0.873 43.166 42.059 0.389 0.000 1.204 73 L HN 0.547 nan 8.230 nan 0.000 0.424 74 Y N 5.824 126.351 120.300 0.378 0.000 2.379 74 Y HA 0.196 4.729 4.550 -0.028 0.000 0.337 74 Y C -1.696 174.413 175.900 0.350 0.000 1.238 74 Y CA -1.614 56.691 58.100 0.343 0.000 1.405 74 Y CB 0.126 38.784 38.460 0.330 0.000 1.310 74 Y HN 0.467 nan 8.280 nan 0.000 0.569 75 P HA 0.415 nan 4.420 nan 0.000 0.278 75 P C -0.231 176.894 177.300 -0.292 0.000 1.238 75 P CA -0.033 63.121 63.100 0.090 0.000 0.794 75 P CB 1.655 33.404 31.700 0.082 0.000 0.955 76 G N 1.049 109.485 108.800 -0.607 0.000 2.321 76 G HA2 0.361 4.301 3.960 -0.032 0.000 0.298 76 G HA3 0.361 4.301 3.960 -0.032 0.000 0.298 76 G C -2.024 172.335 174.900 -0.900 0.000 1.385 76 G CA -0.739 43.585 45.100 -1.293 0.000 0.856 76 G HN 0.438 nan 8.290 nan 0.000 0.584 77 K N -0.744 119.285 120.400 -0.619 0.000 2.469 77 K HA 0.668 4.968 4.320 -0.032 0.000 0.254 77 K C -1.242 175.318 176.600 -0.066 0.000 0.939 77 K CA -0.897 55.255 56.287 -0.226 0.000 0.812 77 K CB 3.161 35.493 32.500 -0.280 0.000 1.301 77 K HN 0.317 nan 8.250 nan 0.000 0.433 78 V N 2.699 122.569 119.914 -0.074 0.000 2.326 78 V HA 0.375 4.475 4.120 -0.032 0.000 0.281 78 V C 0.816 176.884 176.094 -0.044 0.000 1.015 78 V CA 0.260 62.470 62.300 -0.149 0.000 0.823 78 V CB 0.246 31.732 31.823 -0.561 0.000 1.009 78 V HN 1.143 nan 8.190 nan 0.000 0.436 79 G N 5.736 114.516 108.800 -0.034 0.000 2.620 79 G HA2 -0.327 3.614 3.960 -0.032 0.000 0.315 79 G HA3 -0.327 3.614 3.960 -0.032 0.000 0.315 79 G C 0.776 175.633 174.900 -0.071 0.000 1.179 79 G CA 0.867 45.955 45.100 -0.021 0.000 0.971 79 G HN 0.608 nan 8.290 nan 0.000 0.544 80 K N 1.225 121.588 120.400 -0.063 0.000 2.355 80 K HA 0.258 4.559 4.320 -0.032 0.000 0.198 80 K C 0.726 177.202 176.600 -0.207 0.000 1.039 80 K CA 0.064 56.265 56.287 -0.143 0.000 1.075 80 K CB 0.708 33.153 32.500 -0.092 0.000 0.870 80 K HN 0.495 nan 8.250 nan 0.000 0.540 81 E N 0.896 121.060 120.200 -0.060 0.000 2.229 81 E HA 0.151 4.482 4.350 -0.032 0.000 0.283 81 E C -0.878 175.763 176.600 0.069 0.000 1.030 81 E CA -0.499 55.942 56.400 0.068 0.000 0.836 81 E CB 0.566 30.466 29.700 0.332 0.000 1.068 81 E HN -0.069 nan 8.360 nan 0.000 0.401 82 F N 2.975 123.043 119.950 0.196 0.000 2.506 82 F HA 0.044 4.553 4.527 -0.029 0.000 0.351 82 F C 0.791 176.815 175.800 0.372 0.000 1.136 82 F CA -0.389 57.733 58.000 0.204 0.000 1.298 82 F CB 0.332 39.424 39.000 0.154 0.000 1.145 82 F HN 0.415 nan 8.300 nan 0.000 0.593 83 F N 3.305 123.440 119.950 0.308 0.000 2.629 83 F HA 0.083 4.589 4.527 -0.034 0.000 0.377 83 F C 0.171 176.158 175.800 0.312 0.000 1.101 83 F CA -0.528 57.604 58.000 0.220 0.000 1.301 83 F CB -0.606 38.535 39.000 0.235 0.000 1.062 83 F HN 0.252 nan 8.300 nan 0.000 0.583 84 F N -1.061 119.182 119.950 0.488 0.000 2.685 84 F HA 0.651 5.158 4.527 -0.034 0.000 0.315 84 F C -0.562 175.253 175.800 0.024 0.000 1.126 84 F CA -1.974 56.156 58.000 0.217 0.000 0.950 84 F CB 0.180 39.249 39.000 0.114 0.000 1.360 84 F HN 0.335 nan 8.300 nan 0.000 0.469 85 T N -1.597 113.059 114.554 0.170 0.000 2.882 85 T HA 0.333 4.664 4.350 -0.032 0.000 0.287 85 T C 0.714 175.465 174.700 0.086 0.000 1.014 85 T CA -0.609 61.305 62.100 -0.311 0.000 1.049 85 T CB 1.416 70.033 68.868 -0.419 0.000 1.001 85 T HN 0.773 nan 8.240 nan 0.000 0.525 86 K N 1.204 121.683 120.400 0.132 0.000 2.074 86 K HA 0.110 4.411 4.320 -0.032 0.000 0.209 86 K C 1.240 177.985 176.600 0.241 0.000 1.048 86 K CA 1.240 57.577 56.287 0.083 0.000 0.926 86 K CB -0.918 31.584 32.500 0.003 0.000 0.713 86 K HN 1.126 nan 8.250 nan 0.000 0.444 87 G N 1.800 110.734 108.800 0.223 0.000 2.716 87 G HA2 -0.174 3.767 3.960 -0.032 0.000 0.686 87 G HA3 -0.174 3.767 3.960 -0.032 0.000 0.686 87 G C -0.886 174.125 174.900 0.186 0.000 1.337 87 G CA -0.218 44.951 45.100 0.114 0.000 0.829 87 G HN 0.546 nan 8.290 nan 0.000 0.599 88 H N -0.755 118.218 119.070 -0.161 0.000 3.014 88 H HA 0.679 5.212 4.556 -0.038 0.000 0.337 88 H C -1.159 173.878 175.328 -0.485 0.000 1.320 88 H CA -1.139 54.756 56.048 -0.255 0.000 1.128 88 H CB 0.905 30.439 29.762 -0.380 0.000 1.862 88 H HN 0.466 nan 8.280 nan 0.000 0.536 89 F N 0.392 120.292 119.950 -0.082 0.000 2.380 89 F HA 0.307 4.815 4.527 -0.031 0.000 0.319 89 F C 1.066 176.890 175.800 0.040 0.000 1.113 89 F CA -0.325 57.620 58.000 -0.092 0.000 1.056 89 F CB 0.767 39.736 39.000 -0.051 0.000 1.289 89 F HN 0.469 nan 8.300 nan 0.000 0.515 90 H N -0.259 119.011 119.070 0.333 0.000 2.511 90 H HA 0.349 4.883 4.556 -0.036 0.000 0.346 90 H C 0.650 176.020 175.328 0.069 0.000 1.128 90 H CA -0.173 55.956 56.048 0.134 0.000 1.342 90 H CB 1.405 31.231 29.762 0.106 0.000 1.470 90 H HN 0.767 nan 8.280 nan 0.000 0.546 91 A N 3.307 126.204 122.820 0.128 0.000 1.908 91 A HA -0.133 4.168 4.320 -0.032 0.000 0.218 91 A C 0.811 178.428 177.584 0.056 0.000 1.181 91 A CA 1.194 53.271 52.037 0.067 0.000 0.627 91 A CB -0.141 18.878 19.000 0.033 0.000 0.818 91 A HN 0.626 nan 8.150 nan 0.000 0.445 92 K N 0.746 121.178 120.400 0.054 0.000 2.257 92 K HA 0.368 4.668 4.320 -0.032 0.000 0.270 92 K C 0.413 177.043 176.600 0.051 0.000 1.098 92 K CA -0.311 55.995 56.287 0.032 0.000 0.943 92 K CB 0.851 33.355 32.500 0.007 0.000 1.316 92 K HN 0.349 nan 8.250 nan 0.000 0.447 93 L N 2.012 123.251 121.223 0.025 0.000 2.081 93 L HA -0.240 4.080 4.340 -0.032 0.000 0.212 93 L C 1.404 178.143 176.870 -0.217 0.000 1.080 93 L CA 1.738 56.575 54.840 -0.004 0.000 0.754 93 L CB -0.054 42.018 42.059 0.022 0.000 0.893 93 L HN 0.692 nan 8.230 nan 0.000 0.433 94 D N -1.445 118.745 120.400 -0.350 0.000 2.325 94 D HA -0.044 4.577 4.640 -0.032 0.000 0.234 94 D C 0.494 176.683 176.300 -0.185 0.000 1.122 94 D CA -0.113 53.545 54.000 -0.569 0.000 0.850 94 D CB -0.156 40.361 40.800 -0.471 0.000 0.921 94 D HN -0.012 nan 8.370 nan 0.000 0.513 95 R N 0.735 121.227 120.500 -0.014 0.000 2.308 95 R HA 0.673 4.994 4.340 -0.032 0.000 0.305 95 R C 0.166 176.572 176.300 0.177 0.000 1.053 95 R CA -0.380 55.764 56.100 0.073 0.000 0.957 95 R CB 0.978 31.298 30.300 0.034 0.000 1.022 95 R HN 0.190 nan 8.270 nan 0.000 0.461 96 A N 2.053 124.926 122.820 0.088 0.000 2.239 96 A HA 0.632 4.933 4.320 -0.032 0.000 0.303 96 A C -0.565 177.067 177.584 0.079 0.000 1.114 96 A CA -0.224 51.825 52.037 0.020 0.000 0.871 96 A CB 0.654 19.640 19.000 -0.022 0.000 1.201 96 A HN 0.689 nan 8.150 nan 0.000 0.506 97 E N -1.411 118.782 120.200 -0.012 0.000 2.392 97 E HA 0.551 4.882 4.350 -0.032 0.000 0.279 97 E C -2.151 174.504 176.600 0.091 0.000 0.964 97 E CA -0.531 55.929 56.400 0.100 0.000 0.777 97 E CB 2.178 31.972 29.700 0.157 0.000 1.249 97 E HN 0.427 nan 8.360 nan 0.000 0.449 98 V N 3.405 123.412 119.914 0.156 0.000 2.540 98 V HA 0.456 4.556 4.120 -0.032 0.000 0.302 98 V C -1.309 174.893 176.094 0.180 0.000 1.035 98 V CA -0.596 61.806 62.300 0.170 0.000 0.873 98 V CB 1.235 33.138 31.823 0.134 0.000 0.992 98 V HN 0.598 nan 8.190 nan 0.000 0.428 99 Y N 2.871 123.161 120.300 -0.017 0.000 2.409 99 Y HA 0.707 5.249 4.550 -0.013 0.000 0.339 99 Y C -0.020 175.865 175.900 -0.026 0.000 1.033 99 Y CA -0.911 57.177 58.100 -0.020 0.000 1.094 99 Y CB 2.291 40.661 38.460 -0.149 0.000 1.210 99 Y HN 0.336 nan 8.280 nan 0.000 0.456 100 V N 3.050 123.036 119.914 0.120 0.000 2.409 100 V HA 0.633 4.734 4.120 -0.032 0.000 0.290 100 V C -0.230 175.879 176.094 0.024 0.000 1.017 100 V CA -1.218 61.102 62.300 0.033 0.000 0.841 100 V CB 1.151 32.953 31.823 -0.035 0.000 1.003 100 V HN 0.899 nan 8.190 nan 0.000 0.426 101 A N 4.829 127.661 122.820 0.021 0.000 2.401 101 A HA 0.708 5.009 4.320 -0.032 0.000 0.259 101 A C 0.623 178.175 177.584 -0.053 0.000 1.103 101 A CA -0.066 51.988 52.037 0.028 0.000 0.789 101 A CB 0.474 19.550 19.000 0.127 0.000 1.035 101 A HN 0.903 nan 8.150 nan 0.000 0.491 102 L N 0.587 121.752 121.223 -0.097 0.000 2.547 102 L HA 0.359 4.679 4.340 -0.032 0.000 0.218 102 L C 0.781 177.617 176.870 -0.057 0.000 1.048 102 L CA 0.562 55.290 54.840 -0.187 0.000 0.859 102 L CB 0.248 42.107 42.059 -0.333 0.000 1.128 102 L HN 0.765 nan 8.230 nan 0.000 0.483 103 K N -0.618 119.784 120.400 0.003 0.000 2.562 103 K HA 0.511 4.812 4.320 -0.032 0.000 0.267 103 K C -0.592 176.117 176.600 0.181 0.000 0.938 103 K CA 0.130 56.459 56.287 0.069 0.000 0.840 103 K CB 2.031 34.554 32.500 0.039 0.000 1.390 103 K HN 0.059 nan 8.250 nan 0.000 0.428 104 G N 2.279 111.187 108.800 0.180 0.000 2.627 104 G HA2 -0.111 3.830 3.960 -0.032 0.000 0.214 104 G HA3 -0.111 3.830 3.960 -0.032 0.000 0.214 104 G C -1.614 173.416 174.900 0.216 0.000 1.331 104 G CA -0.689 44.547 45.100 0.228 0.000 0.891 104 G HN 0.470 nan 8.290 nan 0.000 0.539 105 K N 0.360 120.804 120.400 0.074 0.000 2.545 105 K HA 0.663 4.963 4.320 -0.032 0.000 0.252 105 K C 0.291 176.550 176.600 -0.568 0.000 0.948 105 K CA -0.187 56.003 56.287 -0.161 0.000 0.827 105 K CB 1.804 34.239 32.500 -0.109 0.000 1.128 105 K HN 1.397 nan 8.250 nan 0.000 0.429 106 G N 0.796 108.980 108.800 -1.028 0.000 2.772 106 G HA2 0.794 4.735 3.960 -0.032 0.000 0.284 106 G HA3 0.794 4.735 3.960 -0.032 0.000 0.284 106 G C -0.999 173.389 174.900 -0.854 0.000 1.217 106 G CA -0.287 44.021 45.100 -1.320 0.000 0.831 106 G HN 0.696 nan 8.290 nan 0.000 0.523 107 G N -1.376 106.961 108.800 -0.772 0.000 2.495 107 G HA2 0.552 4.493 3.960 -0.032 0.000 0.294 107 G HA3 0.552 4.493 3.960 -0.032 0.000 0.294 107 G C -1.611 172.826 174.900 -0.772 0.000 1.397 107 G CA -0.454 44.053 45.100 -0.990 0.000 0.790 107 G HN 0.725 nan 8.290 nan 0.000 0.486 108 M N 0.776 119.820 119.600 -0.926 0.000 2.311 108 M HA 0.682 5.143 4.480 -0.032 0.000 0.325 108 M C -1.547 174.515 176.300 -0.396 0.000 1.061 108 M CA -0.984 53.970 55.300 -0.577 0.000 0.957 108 M CB 1.842 34.078 32.600 -0.608 0.000 1.646 108 M HN 0.497 nan 8.290 nan 0.000 0.434 109 L N 5.719 126.837 121.223 -0.176 0.000 2.295 109 L HA 0.692 5.013 4.340 -0.032 0.000 0.285 109 L C -1.819 174.978 176.870 -0.122 0.000 1.035 109 L CA -0.175 54.627 54.840 -0.064 0.000 0.806 109 L CB 1.383 43.321 42.059 -0.201 0.000 1.214 109 L HN 0.707 nan 8.230 nan 0.000 0.426 110 L N 4.431 125.687 121.223 0.055 0.000 2.350 110 L HA 0.761 5.081 4.340 -0.032 0.000 0.260 110 L C -0.876 176.247 176.870 0.421 0.000 1.015 110 L CA -0.370 54.604 54.840 0.223 0.000 0.821 110 L CB 2.113 44.214 42.059 0.070 0.000 1.370 110 L HN 0.745 nan 8.230 nan 0.000 0.416 111 Q N -0.824 119.236 119.800 0.434 0.000 2.426 111 Q HA 0.618 4.938 4.340 -0.032 0.000 0.278 111 Q C -1.111 174.867 176.000 -0.036 0.000 1.007 111 Q CA -0.945 54.988 55.803 0.217 0.000 0.850 111 Q CB 1.897 30.635 28.738 -0.000 0.000 1.427 111 Q HN 0.637 nan 8.270 nan 0.000 0.391 112 T N -1.485 112.860 114.554 -0.347 0.000 2.788 112 T HA 0.338 4.668 4.350 -0.032 0.000 0.287 112 T C -1.811 172.900 174.700 0.019 0.000 1.007 112 T CA -1.191 60.646 62.100 -0.438 0.000 1.005 112 T CB 0.428 68.909 68.868 -0.645 0.000 1.012 112 T HN 0.482 nan 8.240 nan 0.000 0.530 113 P HA -0.045 nan 4.420 nan 0.000 0.218 113 P C 0.797 178.075 177.300 -0.036 0.000 1.148 113 P CA 1.029 64.062 63.100 -0.112 0.000 0.822 113 P CB -0.059 31.491 31.700 -0.250 0.000 0.784 114 E N -1.644 118.524 120.200 -0.054 0.000 2.494 114 E HA 0.242 4.573 4.350 -0.032 0.000 0.193 114 E C 1.377 178.040 176.600 0.105 0.000 1.074 114 E CA 0.620 57.025 56.400 0.008 0.000 0.867 114 E CB -0.797 28.880 29.700 -0.038 0.000 0.924 114 E HN 0.171 nan 8.360 nan 0.000 0.502 115 G N 1.432 110.283 108.800 0.084 0.000 2.176 115 G HA2 -0.328 3.613 3.960 -0.032 0.000 0.253 115 G HA3 -0.328 3.613 3.960 -0.032 0.000 0.253 115 G C -0.063 174.752 174.900 -0.142 0.000 0.979 115 G CA 0.072 45.176 45.100 0.008 0.000 0.641 115 G HN 0.419 nan 8.290 nan 0.000 0.530 116 D N 1.136 121.489 120.400 -0.077 0.000 2.425 116 D HA 0.592 5.213 4.640 -0.032 0.000 0.247 116 D C 0.636 176.968 176.300 0.053 0.000 1.147 116 D CA 0.959 54.941 54.000 -0.031 0.000 0.879 116 D CB 0.720 41.506 40.800 -0.022 0.000 1.179 116 D HN 0.771 nan 8.370 nan 0.000 0.456 117 A N 3.518 126.390 122.820 0.087 0.000 2.311 117 A HA 0.745 5.046 4.320 -0.032 0.000 0.334 117 A C -0.545 177.169 177.584 0.218 0.000 1.139 117 A CA -0.709 51.425 52.037 0.162 0.000 0.830 117 A CB 1.301 20.326 19.000 0.041 0.000 1.234 117 A HN 0.570 nan 8.150 nan 0.000 0.483 118 K N 0.425 120.945 120.400 0.200 0.000 2.542 118 K HA 0.415 4.715 4.320 -0.032 0.000 0.259 118 K C -1.937 174.729 176.600 0.109 0.000 0.932 118 K CA -0.408 55.939 56.287 0.101 0.000 0.820 118 K CB 1.337 33.806 32.500 -0.053 0.000 1.345 118 K HN 0.848 nan 8.250 nan 0.000 0.432 119 W N 7.230 128.469 121.300 -0.102 0.000 2.587 119 W HA 0.637 5.284 4.660 -0.021 0.000 0.324 119 W C -1.608 174.826 176.519 -0.142 0.000 1.040 119 W CA -0.918 56.349 57.345 -0.129 0.000 1.222 119 W CB 0.856 30.253 29.460 -0.105 0.000 1.381 119 W HN 0.468 nan 8.180 nan 0.000 0.483 120 I N 5.115 125.180 120.570 -0.841 0.000 2.468 120 I HA 0.073 4.223 4.170 -0.032 0.000 0.285 120 I C 0.306 175.780 176.117 -1.071 0.000 1.039 120 I CA -0.541 60.315 61.300 -0.740 0.000 1.074 120 I CB 2.168 39.874 38.000 -0.490 0.000 1.228 120 I HN 0.187 nan 8.210 nan 0.000 0.436 121 S N 7.046 122.266 115.700 -0.800 0.000 2.562 121 S HA 0.457 4.908 4.470 -0.032 0.000 0.281 121 S C -0.186 174.170 174.600 -0.407 0.000 1.333 121 S CA 0.001 57.847 58.200 -0.590 0.000 1.052 121 S CB 0.450 63.510 63.200 -0.232 0.000 0.884 121 S HN 0.428 nan 8.310 nan 0.000 0.506 122 M N 3.142 122.532 119.600 -0.351 0.000 2.263 122 M HA 0.367 4.828 4.480 -0.032 0.000 0.295 122 M C -0.477 175.790 176.300 -0.055 0.000 1.028 122 M CA -0.368 54.840 55.300 -0.155 0.000 0.921 122 M CB 2.004 34.591 32.600 -0.022 0.000 1.601 122 M HN 0.685 nan 8.290 nan 0.000 0.440 123 E N 2.070 122.271 120.200 0.002 0.000 2.378 123 E HA 0.685 5.015 4.350 -0.032 0.000 0.265 123 E C -2.896 173.745 176.600 0.069 0.000 0.932 123 E CA -2.560 53.865 56.400 0.043 0.000 0.795 123 E CB 0.918 30.619 29.700 0.001 0.000 1.296 123 E HN 0.197 nan 8.360 nan 0.000 0.438 124 P HA 0.001 nan 4.420 nan 0.000 0.260 124 P C 0.573 177.883 177.300 0.018 0.000 1.172 124 P CA 1.746 64.873 63.100 0.044 0.000 0.760 124 P CB 0.308 32.035 31.700 0.044 0.000 0.773 125 G N 1.800 110.598 108.800 -0.003 0.000 2.194 125 G HA2 -0.212 3.729 3.960 -0.032 0.000 0.236 125 G HA3 -0.212 3.729 3.960 -0.032 0.000 0.236 125 G C 0.311 175.204 174.900 -0.012 0.000 0.987 125 G CA -0.107 44.987 45.100 -0.009 0.000 0.635 125 G HN 0.575 nan 8.290 nan 0.000 0.520 126 T N 1.539 116.088 114.554 -0.009 0.000 2.799 126 T HA 0.469 4.800 4.350 -0.032 0.000 0.296 126 T C 0.358 175.046 174.700 -0.020 0.000 0.947 126 T CA 0.124 62.209 62.100 -0.025 0.000 1.141 126 T CB 1.965 70.809 68.868 -0.041 0.000 0.891 126 T HN 0.417 nan 8.240 nan 0.000 0.533 127 V N 5.326 125.227 119.914 -0.022 0.000 2.370 127 V HA 0.354 4.454 4.120 -0.032 0.000 0.279 127 V C 0.120 176.205 176.094 -0.015 0.000 1.029 127 V CA -0.691 61.607 62.300 -0.003 0.000 0.870 127 V CB 1.622 33.449 31.823 0.006 0.000 0.984 127 V HN 0.648 nan 8.190 nan 0.000 0.451 128 V N 5.345 125.252 119.914 -0.012 0.000 2.435 128 V HA 0.333 4.434 4.120 -0.032 0.000 0.290 128 V C -0.656 175.443 176.094 0.008 0.000 1.030 128 V CA -0.796 61.462 62.300 -0.070 0.000 0.881 128 V CB 1.536 33.226 31.823 -0.222 0.000 0.983 128 V HN 0.793 nan 8.190 nan 0.000 0.445 129 Y N 4.713 124.935 120.300 -0.129 0.000 2.367 129 Y HA 0.545 5.064 4.550 -0.051 0.000 0.342 129 Y C -0.174 175.622 175.900 -0.173 0.000 0.979 129 Y CA -0.484 57.553 58.100 -0.105 0.000 1.161 129 Y CB 1.307 39.712 38.460 -0.091 0.000 1.155 129 Y HN 0.412 nan 8.280 nan 0.000 0.503 130 V N 10.081 129.643 119.914 -0.587 0.000 2.320 130 V HA 0.269 4.370 4.120 -0.032 0.000 0.265 130 V C -2.087 173.534 176.094 -0.788 0.000 1.048 130 V CA -1.861 60.070 62.300 -0.614 0.000 0.865 130 V CB 0.339 31.859 31.823 -0.506 0.000 1.043 130 V HN 0.723 nan 8.190 nan 0.000 0.474 131 P HA 0.287 nan 4.420 nan 0.000 0.274 131 P C -2.648 174.668 177.300 0.027 0.000 1.256 131 P CA -1.785 61.045 63.100 -0.450 0.000 0.795 131 P CB -0.160 31.521 31.700 -0.031 0.000 1.038 132 P HA -0.083 nan 4.420 nan 0.000 0.266 132 P C -0.474 176.928 177.300 0.169 0.000 1.193 132 P CA 0.899 63.994 63.100 -0.007 0.000 0.770 132 P CB -0.270 31.381 31.700 -0.081 0.000 0.836 133 Y N -2.449 117.969 120.300 0.197 0.000 4.779 133 Y HA -0.208 4.325 4.550 -0.029 0.000 0.284 133 Y C 0.050 176.043 175.900 0.155 0.000 0.973 133 Y CA 0.736 58.908 58.100 0.121 0.000 1.792 133 Y CB -2.736 35.700 38.460 -0.040 0.000 1.120 133 Y HN 0.372 nan 8.280 nan 0.000 0.450 134 W N 1.607 123.019 121.300 0.187 0.000 2.338 134 W HA 0.724 5.367 4.660 -0.029 0.000 0.307 134 W C 0.497 176.976 176.519 -0.066 0.000 1.167 134 W CA -0.354 57.043 57.345 0.087 0.000 1.208 134 W CB 0.754 30.212 29.460 -0.004 0.000 1.228 134 W HN 0.204 nan 8.180 nan 0.000 0.499 135 A N 4.338 126.943 122.820 -0.358 0.000 2.366 135 A HA 0.518 4.818 4.320 -0.032 0.000 0.249 135 A C -0.298 177.186 177.584 -0.166 0.000 1.084 135 A CA -0.041 51.474 52.037 -0.869 0.000 0.794 135 A CB 0.146 17.991 19.000 -1.926 0.000 1.034 135 A HN 0.716 nan 8.150 nan 0.000 0.491 136 H N -0.201 118.716 119.070 -0.255 0.000 3.029 136 H HA 0.699 5.240 4.556 -0.024 0.000 0.358 136 H C -1.022 174.154 175.328 -0.253 0.000 1.129 136 H CA -0.818 55.097 56.048 -0.222 0.000 1.230 136 H CB 0.981 30.536 29.762 -0.345 0.000 1.827 136 H HN 0.853 nan 8.280 nan 0.000 0.530 137 R N 1.891 122.193 120.500 -0.330 0.000 2.604 137 R HA 0.421 4.742 4.340 -0.032 0.000 0.281 137 R C -1.243 174.871 176.300 -0.311 0.000 1.020 137 R CA -0.429 55.429 56.100 -0.402 0.000 0.899 137 R CB 2.003 31.781 30.300 -0.871 0.000 1.205 137 R HN 0.857 nan 8.270 nan 0.000 0.450 138 T N 0.178 114.640 114.554 -0.154 0.000 2.929 138 T HA 0.624 4.955 4.350 -0.032 0.000 0.284 138 T C -0.268 174.525 174.700 0.156 0.000 1.014 138 T CA -0.680 61.389 62.100 -0.052 0.000 1.051 138 T CB 1.811 70.647 68.868 -0.054 0.000 1.028 138 T HN 0.238 nan 8.240 nan 0.000 0.485 139 V N 2.287 122.317 119.914 0.194 0.000 2.709 139 V HA 0.510 4.610 4.120 -0.032 0.000 0.308 139 V C -0.531 175.621 176.094 0.097 0.000 1.062 139 V CA -1.082 61.382 62.300 0.273 0.000 0.901 139 V CB 2.016 34.043 31.823 0.341 0.000 1.003 139 V HN 0.988 nan 8.190 nan 0.000 0.425 140 N N 3.693 122.494 118.700 0.169 0.000 2.439 140 N HA 0.372 5.093 4.740 -0.032 0.000 0.249 140 N C 0.286 175.636 175.510 -0.268 0.000 1.003 140 N CA -0.510 52.532 53.050 -0.013 0.000 0.942 140 N CB 1.290 39.922 38.487 0.240 0.000 1.115 140 N HN 0.775 nan 8.380 nan 0.000 0.505 141 I N 0.417 120.665 120.570 -0.537 0.000 3.976 141 I HA 0.512 4.663 4.170 -0.032 0.000 0.337 141 I C 0.811 176.601 176.117 -0.544 0.000 1.359 141 I CA -0.573 60.084 61.300 -1.071 0.000 1.098 141 I CB 0.428 37.925 38.000 -0.838 0.000 1.027 141 I HN 0.266 nan 8.210 nan 0.000 0.394 142 G N 1.594 110.252 108.800 -0.236 0.000 2.971 142 G HA2 0.322 4.262 3.960 -0.032 0.000 0.235 142 G HA3 0.322 4.262 3.960 -0.032 0.000 0.235 142 G C -0.271 174.640 174.900 0.020 0.000 1.351 142 G CA 0.254 45.312 45.100 -0.070 0.000 1.039 142 G HN 0.336 nan 8.290 nan 0.000 0.563 143 D N -1.426 118.996 120.400 0.037 0.000 2.431 143 D HA 0.153 4.774 4.640 -0.032 0.000 0.213 143 D C 0.345 176.684 176.300 0.064 0.000 1.130 143 D CA 0.073 54.103 54.000 0.050 0.000 0.834 143 D CB 0.538 41.363 40.800 0.042 0.000 0.985 143 D HN 0.459 nan 8.370 nan 0.000 0.504 144 E N 0.236 120.480 120.200 0.074 0.000 2.378 144 E HA 0.486 4.817 4.350 -0.032 0.000 0.265 144 E C -2.742 173.924 176.600 0.110 0.000 0.932 144 E CA -2.493 53.962 56.400 0.093 0.000 0.795 144 E CB 1.685 31.431 29.700 0.078 0.000 1.296 144 E HN -0.121 nan 8.360 nan 0.000 0.438 145 P HA -0.028 nan 4.420 nan 0.000 0.268 145 P C -1.143 176.234 177.300 0.128 0.000 1.205 145 P CA 0.139 63.251 63.100 0.018 0.000 0.771 145 P CB 0.228 31.838 31.700 -0.149 0.000 0.858 146 F N 4.884 124.829 119.950 -0.009 0.000 2.385 146 F HA 0.527 5.041 4.527 -0.022 0.000 0.360 146 F C -0.782 175.053 175.800 0.058 0.000 1.122 146 F CA -1.160 56.880 58.000 0.067 0.000 1.090 146 F CB 0.148 39.227 39.000 0.131 0.000 1.150 146 F HN 0.128 nan 8.300 nan 0.000 0.472 147 I N 8.133 128.538 120.570 -0.274 0.000 2.465 147 I HA 0.483 4.633 4.170 -0.032 0.000 0.291 147 I C -1.084 174.801 176.117 -0.388 0.000 1.014 147 I CA -0.821 60.246 61.300 -0.389 0.000 1.093 147 I CB 1.720 39.598 38.000 -0.203 0.000 1.267 147 I HN 0.560 nan 8.210 nan 0.000 0.431 148 F N 4.935 124.657 119.950 -0.381 0.000 2.685 148 F HA 0.776 5.269 4.527 -0.057 0.000 0.315 148 F C -1.786 173.914 175.800 -0.166 0.000 1.126 148 F CA -1.317 56.504 58.000 -0.299 0.000 0.950 148 F CB 1.350 40.157 39.000 -0.321 0.000 1.360 148 F HN 0.232 nan 8.300 nan 0.000 0.469 149 L N 2.305 123.584 121.223 0.094 0.000 2.341 149 L HA 0.937 5.257 4.340 -0.032 0.000 0.278 149 L C -1.024 175.878 176.870 0.053 0.000 1.005 149 L CA -0.723 54.147 54.840 0.050 0.000 0.818 149 L CB 1.357 43.410 42.059 -0.010 0.000 1.259 149 L HN 1.042 nan 8.230 nan 0.000 0.418 150 A N 5.512 128.348 122.820 0.026 0.000 2.342 150 A HA 0.854 5.155 4.320 -0.032 0.000 0.323 150 A C -1.141 176.548 177.584 0.174 0.000 1.125 150 A CA -0.419 51.533 52.037 -0.141 0.000 0.785 150 A CB 0.850 19.586 19.000 -0.441 0.000 1.221 150 A HN 0.609 nan 8.150 nan 0.000 0.463 151 I N 2.689 123.350 120.570 0.151 0.000 2.436 151 I HA 0.544 4.694 4.170 -0.032 0.000 0.289 151 I C -0.910 175.338 176.117 0.219 0.000 1.010 151 I CA -0.276 61.121 61.300 0.162 0.000 1.098 151 I CB 1.491 39.532 38.000 0.068 0.000 1.266 151 I HN 0.630 nan 8.210 nan 0.000 0.434 152 Y N 4.090 124.414 120.300 0.039 0.000 2.562 152 Y HA 0.800 5.322 4.550 -0.048 0.000 0.345 152 Y C -3.121 172.757 175.900 -0.038 0.000 1.045 152 Y CA -3.851 54.243 58.100 -0.010 0.000 1.028 152 Y CB 0.595 39.040 38.460 -0.025 0.000 1.297 152 Y HN 0.293 nan 8.280 nan 0.000 0.463 153 P HA 0.099 nan 4.420 nan 0.000 0.265 153 P C 0.382 177.640 177.300 -0.069 0.000 1.193 153 P CA 0.859 63.933 63.100 -0.043 0.000 0.765 153 P CB 1.107 32.788 31.700 -0.032 0.000 0.823 154 A N 3.930 126.698 122.820 -0.086 0.000 2.024 154 A HA -0.199 4.102 4.320 -0.032 0.000 0.220 154 A C 1.445 179.009 177.584 -0.033 0.000 1.164 154 A CA 2.038 54.032 52.037 -0.072 0.000 0.643 154 A CB -0.948 18.022 19.000 -0.049 0.000 0.806 154 A HN 0.634 nan 8.150 nan 0.000 0.451 155 D N -1.018 119.360 120.400 -0.036 0.000 2.342 155 D HA 0.391 5.012 4.640 -0.032 0.000 0.221 155 D C 1.283 177.546 176.300 -0.062 0.000 1.101 155 D CA 0.650 54.631 54.000 -0.032 0.000 0.837 155 D CB -0.268 40.522 40.800 -0.016 0.000 0.938 155 D HN 0.274 nan 8.370 nan 0.000 0.508 156 A N 0.829 123.577 122.820 -0.120 0.000 1.898 156 A HA 0.364 4.664 4.320 -0.032 0.000 0.216 156 A C 1.718 179.176 177.584 -0.211 0.000 1.181 156 A CA 1.284 53.185 52.037 -0.226 0.000 0.620 156 A CB -1.173 17.461 19.000 -0.609 0.000 0.819 156 A HN 0.667 nan 8.150 nan 0.000 0.442 157 G N -1.653 106.984 108.800 -0.271 0.000 2.692 157 G HA2 -0.116 3.825 3.960 -0.032 0.000 0.248 157 G HA3 -0.116 3.825 3.960 -0.032 0.000 0.248 157 G C -0.394 174.162 174.900 -0.574 0.000 1.340 157 G CA 0.317 45.248 45.100 -0.283 0.000 0.896 157 G HN 1.169 nan 8.290 nan 0.000 0.570 158 H N -0.710 118.285 119.070 -0.125 0.000 2.851 158 H HA 0.582 5.117 4.556 -0.035 0.000 0.372 158 H C -1.001 174.211 175.328 -0.194 0.000 1.158 158 H CA -0.190 55.654 56.048 -0.339 0.000 1.159 158 H CB 2.143 31.342 29.762 -0.939 0.000 1.757 158 H HN 0.603 nan 8.280 nan 0.000 0.546 159 D N 1.878 122.275 120.400 -0.005 0.000 2.464 159 D HA 0.110 4.730 4.640 -0.032 0.000 0.243 159 D C -0.391 175.969 176.300 0.101 0.000 1.104 159 D CA -0.342 53.709 54.000 0.084 0.000 0.883 159 D CB 0.117 40.996 40.800 0.132 0.000 1.050 159 D HN 0.553 nan 8.370 nan 0.000 0.524 160 Y N 1.691 122.118 120.300 0.213 0.000 2.448 160 Y HA 0.161 4.691 4.550 -0.034 0.000 0.289 160 Y C 2.434 178.439 175.900 0.174 0.000 1.114 160 Y CA 0.483 58.712 58.100 0.214 0.000 1.235 160 Y CB 0.433 39.002 38.460 0.181 0.000 1.045 160 Y HN 0.522 nan 8.280 nan 0.000 0.554 161 G N -0.324 108.639 108.800 0.273 0.000 2.440 161 G HA2 -0.268 3.672 3.960 -0.032 0.000 0.218 161 G HA3 -0.268 3.672 3.960 -0.032 0.000 0.218 161 G C 1.717 176.681 174.900 0.107 0.000 1.154 161 G CA 1.759 46.957 45.100 0.163 0.000 0.767 161 G HN 0.272 nan 8.290 nan 0.000 0.552 162 T N 1.631 116.257 114.554 0.119 0.000 2.684 162 T HA -0.112 4.219 4.350 -0.032 0.000 0.267 162 T C 2.342 177.086 174.700 0.073 0.000 1.036 162 T CA 1.140 63.294 62.100 0.091 0.000 1.148 162 T CB -0.111 68.833 68.868 0.126 0.000 0.863 162 T HN 0.104 nan 8.240 nan 0.000 0.436 163 I N 1.670 122.291 120.570 0.086 0.000 2.315 163 I HA -0.045 4.105 4.170 -0.032 0.000 0.248 163 I C 2.920 178.997 176.117 -0.068 0.000 1.117 163 I CA 0.806 62.101 61.300 -0.007 0.000 1.404 163 I CB -1.785 36.236 38.000 0.036 0.000 1.071 163 I HN 0.172 nan 8.210 nan 0.000 0.419 164 A N 0.551 123.343 122.820 -0.047 0.000 1.908 164 A HA -0.265 4.035 4.320 -0.032 0.000 0.218 164 A C 2.404 179.823 177.584 -0.276 0.000 1.181 164 A CA 2.115 53.973 52.037 -0.299 0.000 0.627 164 A CB -0.656 18.326 19.000 -0.029 0.000 0.818 164 A HN 0.536 nan 8.150 nan 0.000 0.445 165 E N -0.083 120.047 120.200 -0.117 0.000 2.051 165 E HA -0.152 4.179 4.350 -0.032 0.000 0.189 165 E C 1.737 178.285 176.600 -0.087 0.000 0.979 165 E CA 1.420 57.763 56.400 -0.094 0.000 0.803 165 E CB -0.029 29.640 29.700 -0.052 0.000 0.761 165 E HN 0.686 nan 8.360 nan 0.000 0.451 166 K N -0.940 119.435 120.400 -0.042 0.000 2.412 166 K HA 0.302 4.602 4.320 -0.032 0.000 0.202 166 K C 0.785 177.483 176.600 0.162 0.000 1.102 166 K CA 0.385 56.684 56.287 0.019 0.000 1.027 166 K CB 1.406 33.890 32.500 -0.026 0.000 0.931 166 K HN 0.217 nan 8.250 nan 0.000 0.557 167 G N 1.690 110.532 108.800 0.069 0.000 2.681 167 G HA2 -0.255 3.685 3.960 -0.032 0.000 0.220 167 G HA3 -0.255 3.685 3.960 -0.032 0.000 0.220 167 G C -0.910 174.026 174.900 0.060 0.000 1.353 167 G CA -0.576 44.580 45.100 0.092 0.000 0.872 167 G HN 0.110 nan 8.290 nan 0.000 0.557 168 F N 0.697 120.566 119.950 -0.135 0.000 2.378 168 F HA 0.535 5.041 4.527 -0.034 0.000 0.325 168 F C 1.970 177.433 175.800 -0.562 0.000 1.097 168 F CA 0.365 58.187 58.000 -0.297 0.000 1.079 168 F CB 1.900 40.732 39.000 -0.279 0.000 1.240 168 F HN 0.679 nan 8.300 nan 0.000 0.519 169 S N -0.135 115.074 115.700 -0.818 0.000 2.515 169 S HA 0.058 4.508 4.470 -0.032 0.000 0.231 169 S C 0.370 174.715 174.600 -0.425 0.000 0.987 169 S CA 0.516 57.981 58.200 -1.224 0.000 0.936 169 S CB -0.328 61.927 63.200 -1.575 0.000 0.766 169 S HN 0.378 nan 8.310 nan 0.000 0.528 170 K N 1.117 121.396 120.400 -0.201 0.000 2.395 170 K HA 0.646 4.947 4.320 -0.032 0.000 0.247 170 K C -0.362 176.202 176.600 -0.060 0.000 0.973 170 K CA -0.818 55.409 56.287 -0.101 0.000 0.828 170 K CB 2.098 34.545 32.500 -0.088 0.000 1.272 170 K HN 0.386 nan 8.250 nan 0.000 0.439 171 I N -2.514 118.030 120.570 -0.042 0.000 2.892 171 I HA 0.597 4.747 4.170 -0.032 0.000 0.306 171 I C -0.600 175.486 176.117 -0.051 0.000 1.078 171 I CA -1.329 59.967 61.300 -0.007 0.000 1.032 171 I CB 2.117 40.162 38.000 0.075 0.000 1.229 171 I HN 0.029 nan 8.210 nan 0.000 0.435 172 V N 4.998 124.917 119.914 0.007 0.000 2.350 172 V HA 0.537 4.638 4.120 -0.032 0.000 0.285 172 V C 0.083 176.269 176.094 0.154 0.000 1.014 172 V CA -0.365 61.913 62.300 -0.036 0.000 0.831 172 V CB 0.920 32.658 31.823 -0.141 0.000 1.000 172 V HN 0.718 nan 8.190 nan 0.000 0.433 173 I N 0.893 121.506 120.570 0.071 0.000 3.206 173 I HA 0.792 4.943 4.170 -0.032 0.000 0.313 173 I C -0.520 175.572 176.117 -0.041 0.000 1.103 173 I CA -0.976 60.307 61.300 -0.029 0.000 0.985 173 I CB 2.433 40.409 38.000 -0.040 0.000 1.240 173 I HN 0.563 nan 8.210 nan 0.000 0.464 174 E N 1.552 121.593 120.200 -0.265 0.000 2.158 174 E HA 0.396 4.727 4.350 -0.032 0.000 0.271 174 E C -1.358 175.189 176.600 -0.089 0.000 0.911 174 E CA -0.475 55.843 56.400 -0.136 0.000 0.767 174 E CB 1.502 31.038 29.700 -0.272 0.000 1.120 174 E HN 0.646 nan 8.360 nan 0.000 0.405 175 E N 3.354 123.536 120.200 -0.031 0.000 2.224 175 E HA 0.214 4.545 4.350 -0.032 0.000 0.265 175 E C -1.055 175.538 176.600 -0.011 0.000 0.878 175 E CA -0.636 55.748 56.400 -0.026 0.000 0.759 175 E CB 1.002 30.691 29.700 -0.019 0.000 1.164 175 E HN 0.701 nan 8.360 nan 0.000 0.414 176 N N 2.336 121.028 118.700 -0.014 0.000 2.714 176 N HA -0.289 4.431 4.740 -0.032 0.000 0.252 176 N C 0.625 176.137 175.510 0.003 0.000 1.014 176 N CA 0.350 53.397 53.050 -0.006 0.000 0.735 176 N CB -0.939 37.546 38.487 -0.003 0.000 0.924 176 N HN 0.935 nan 8.380 nan 0.000 0.540 177 G N -1.214 107.590 108.800 0.006 0.000 2.168 177 G HA2 -0.362 3.579 3.960 -0.032 0.000 0.263 177 G HA3 -0.362 3.579 3.960 -0.032 0.000 0.263 177 G C -0.216 174.710 174.900 0.044 0.000 0.977 177 G CA 0.920 46.034 45.100 0.024 0.000 0.659 177 G HN 0.652 nan 8.290 nan 0.000 0.533 178 E N -0.593 119.631 120.200 0.039 0.000 2.221 178 E HA 0.568 4.899 4.350 -0.032 0.000 0.268 178 E C -0.428 176.216 176.600 0.074 0.000 0.933 178 E CA -1.094 55.333 56.400 0.046 0.000 0.809 178 E CB 2.631 32.343 29.700 0.020 0.000 1.190 178 E HN 0.055 nan 8.360 nan 0.000 0.406 179 V N 3.040 122.999 119.914 0.075 0.000 2.432 179 V HA 0.180 4.280 4.120 -0.032 0.000 0.271 179 V C -0.035 176.046 176.094 -0.022 0.000 1.046 179 V CA -0.243 62.112 62.300 0.092 0.000 0.945 179 V CB 0.261 32.095 31.823 0.017 0.000 0.992 179 V HN 0.505 nan 8.190 nan 0.000 0.471 180 K N 4.168 124.546 120.400 -0.037 0.000 2.378 180 K HA 0.664 4.965 4.320 -0.032 0.000 0.252 180 K C -1.381 175.105 176.600 -0.189 0.000 0.931 180 K CA -0.818 55.404 56.287 -0.108 0.000 0.794 180 K CB 2.818 35.283 32.500 -0.058 0.000 1.181 180 K HN 0.340 nan 8.250 nan 0.000 0.425 181 V N 3.116 122.870 119.914 -0.267 0.000 2.394 181 V HA 0.375 4.475 4.120 -0.032 0.000 0.282 181 V C 0.023 176.027 176.094 -0.151 0.000 1.031 181 V CA -0.624 61.498 62.300 -0.297 0.000 0.881 181 V CB 1.295 32.854 31.823 -0.440 0.000 0.982 181 V HN 0.661 nan 8.190 nan 0.000 0.451 182 V N 1.295 121.148 119.914 -0.102 0.000 3.181 182 V HA 0.676 4.777 4.120 -0.032 0.000 0.308 182 V C -0.722 175.351 176.094 -0.035 0.000 1.214 182 V CA -1.171 61.097 62.300 -0.053 0.000 1.053 182 V CB 2.185 33.990 31.823 -0.031 0.000 1.069 182 V HN 0.608 nan 8.190 nan 0.000 0.441 183 D N 2.674 123.067 120.400 -0.012 0.000 2.488 183 D HA 0.095 4.715 4.640 -0.032 0.000 0.238 183 D C -0.099 176.221 176.300 0.033 0.000 1.138 183 D CA 0.652 54.656 54.000 0.007 0.000 0.873 183 D CB 0.372 41.195 40.800 0.038 0.000 1.183 183 D HN 0.729 nan 8.370 nan 0.000 0.458 184 N N 2.436 121.165 118.700 0.047 0.000 2.430 184 N HA 0.101 4.822 4.740 -0.032 0.000 0.265 184 N C -1.985 173.617 175.510 0.153 0.000 1.100 184 N CA -1.687 51.423 53.050 0.100 0.000 0.961 184 N CB 1.255 39.809 38.487 0.111 0.000 1.075 184 N HN 0.010 nan 8.380 nan 0.000 0.478 185 P HA 0.007 nan 4.420 nan 0.000 0.233 185 P C 0.409 177.777 177.300 0.115 0.000 1.167 185 P CA 0.791 63.956 63.100 0.109 0.000 0.770 185 P CB 0.174 31.921 31.700 0.079 0.000 0.837 186 R N -2.724 117.858 120.500 0.137 0.000 2.388 186 R HA 0.182 4.503 4.340 -0.032 0.000 0.247 186 R C 0.134 176.522 176.300 0.146 0.000 0.931 186 R CA -0.491 55.674 56.100 0.109 0.000 1.082 186 R CB -0.501 29.848 30.300 0.082 0.000 1.135 186 R HN 0.110 nan 8.270 nan 0.000 0.525 187 W N 0.000 121.301 121.300 0.002 0.000 2.388 187 W HA 0.000 4.642 4.660 -0.031 0.000 0.303 187 W CA 0.000 57.341 57.345 -0.006 0.000 1.226 187 W CB 0.000 29.463 29.460 0.004 0.000 1.126 187 W HN 0.000 nan 8.180 nan 0.000 0.535