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 1xx9_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQS EIKEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYT DATA SEQUENCE DSQRXPICLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.157 176.117 0.066 0.000 1.063 16 I CA 0.000 61.329 61.300 0.049 0.000 1.566 16 I CB 0.000 38.002 38.000 0.004 0.000 1.214 17 V N 4.453 124.409 119.914 0.070 0.000 2.435 17 V HA 0.868 4.989 4.120 0.002 0.000 0.290 17 V C 0.980 177.111 176.094 0.061 0.000 1.030 17 V CA 0.972 63.314 62.300 0.070 0.000 0.881 17 V CB 1.321 33.190 31.823 0.075 0.000 0.983 17 V HN 1.454 nan 8.190 nan 0.000 0.445 18 G N 3.748 112.578 108.800 0.051 0.000 2.160 18 G HA2 -0.131 3.830 3.960 0.002 0.000 0.251 18 G HA3 -0.131 3.830 3.960 0.002 0.000 0.251 18 G C 0.561 175.493 174.900 0.053 0.000 1.008 18 G CA 0.422 45.547 45.100 0.041 0.000 0.724 18 G HN 1.745 nan 8.290 nan 0.000 0.514 19 G N -1.761 107.075 108.800 0.059 0.000 2.557 19 G HA2 0.709 4.670 3.960 0.002 0.000 0.302 19 G HA3 0.709 4.670 3.960 0.002 0.000 0.302 19 G C -0.269 174.679 174.900 0.080 0.000 1.311 19 G CA 0.409 45.555 45.100 0.077 0.000 1.030 19 G HN 0.534 nan 8.290 nan 0.000 0.509 20 T N -0.596 114.022 114.554 0.107 0.000 2.916 20 T HA 0.588 4.939 4.350 0.002 0.000 0.292 20 T C 0.230 174.975 174.700 0.074 0.000 1.055 20 T CA 0.118 62.276 62.100 0.097 0.000 1.009 20 T CB 1.526 70.477 68.868 0.138 0.000 1.118 20 T HN 0.856 nan 8.240 nan 0.000 0.497 21 A N 2.317 125.169 122.820 0.053 0.000 2.522 21 A HA 0.502 4.822 4.320 0.002 0.000 0.256 21 A C 0.567 178.175 177.584 0.039 0.000 1.086 21 A CA -0.023 52.034 52.037 0.034 0.000 0.763 21 A CB -0.216 18.801 19.000 0.029 0.000 1.024 21 A HN 0.700 nan 8.150 nan 0.000 0.502 22 S N 0.411 116.129 115.700 0.029 0.000 2.652 22 S HA 0.541 5.012 4.470 0.002 0.000 0.270 22 S C 0.605 175.196 174.600 -0.014 0.000 1.243 22 S CA -0.182 58.046 58.200 0.045 0.000 0.999 22 S CB 1.319 64.603 63.200 0.140 0.000 0.973 22 S HN 1.204 nan 8.310 nan 0.000 0.544 23 V N -0.030 119.839 119.914 -0.075 0.000 3.302 23 V HA 0.628 4.749 4.120 0.002 0.000 0.316 23 V C 0.268 176.292 176.094 -0.117 0.000 1.111 23 V CA -1.239 61.008 62.300 -0.088 0.000 1.029 23 V CB 0.866 32.624 31.823 -0.108 0.000 1.170 23 V HN 0.775 nan 8.190 nan 0.000 0.452 24 R N 0.393 120.838 120.500 -0.092 0.000 2.347 24 R HA 0.446 4.787 4.340 0.002 0.000 0.304 24 R C 1.004 177.217 176.300 -0.145 0.000 1.072 24 R CA 1.055 57.102 56.100 -0.088 0.000 0.980 24 R CB 0.301 30.574 30.300 -0.044 0.000 0.986 24 R HN 1.743 nan 8.270 nan 0.000 0.448 25 G N 3.434 112.127 108.800 -0.178 0.000 2.175 25 G HA2 -0.296 3.665 3.960 0.002 0.000 0.244 25 G HA3 -0.296 3.665 3.960 0.002 0.000 0.244 25 G C 0.695 175.356 174.900 -0.398 0.000 0.982 25 G CA 0.465 45.429 45.100 -0.225 0.000 0.641 25 G HN 0.709 nan 8.290 nan 0.000 0.527 26 E N -0.974 118.904 120.200 -0.538 0.000 2.046 26 E HA 0.057 4.408 4.350 0.002 0.000 0.190 26 E C 0.482 176.204 176.600 -1.464 0.000 0.982 26 E CA 0.811 56.612 56.400 -0.999 0.000 0.800 26 E CB 0.051 29.108 29.700 -1.071 0.000 0.756 26 E HN 0.655 nan 8.360 nan 0.000 0.449 27 W N 0.932 121.786 121.300 -0.743 0.000 2.319 27 W HA 0.315 4.976 4.660 0.002 0.000 0.288 27 W C -1.972 173.902 176.519 -1.075 0.000 0.959 27 W CA -1.630 54.966 57.345 -1.249 0.000 1.784 27 W CB 1.240 30.117 29.460 -0.971 0.000 1.848 27 W HN 0.056 nan 8.180 nan 0.000 0.408 28 P HA -0.181 nan 4.420 nan 0.000 0.222 28 P C 0.879 178.081 177.300 -0.164 0.000 1.147 28 P CA 1.587 64.481 63.100 -0.344 0.000 0.790 28 P CB 0.098 31.682 31.700 -0.193 0.000 0.780 29 W N -0.027 121.286 121.300 0.022 0.000 3.047 29 W HA 0.315 4.976 4.660 0.001 0.000 0.250 29 W C 0.744 177.312 176.519 0.083 0.000 1.314 29 W CA -0.492 56.875 57.345 0.038 0.000 1.540 29 W CB -1.461 28.004 29.460 0.009 0.000 1.127 29 W HN -0.120 nan 8.180 nan 0.000 0.679 30 Q N 2.958 122.675 119.800 -0.139 0.000 2.332 30 Q HA 0.374 4.715 4.340 0.002 0.000 0.263 30 Q C -0.302 175.818 176.000 0.200 0.000 0.979 30 Q CA -0.177 55.642 55.803 0.028 0.000 0.885 30 Q CB 1.231 29.880 28.738 -0.149 0.000 1.218 30 Q HN 0.272 nan 8.270 nan 0.000 0.405 31 V N 0.162 120.261 119.914 0.309 0.000 3.159 31 V HA 0.820 4.941 4.120 0.002 0.000 0.308 31 V C -0.864 175.495 176.094 0.441 0.000 1.190 31 V CA -0.543 61.975 62.300 0.363 0.000 1.037 31 V CB 2.073 34.058 31.823 0.271 0.000 1.060 31 V HN 0.760 nan 8.190 nan 0.000 0.437 32 T N 3.340 118.097 114.554 0.337 0.000 2.815 32 T HA 0.658 5.009 4.350 0.002 0.000 0.289 32 T C -0.716 174.162 174.700 0.295 0.000 1.000 32 T CA -0.466 61.809 62.100 0.293 0.000 0.958 32 T CB 0.553 69.363 68.868 -0.096 0.000 0.944 32 T HN 1.323 nan 8.240 nan 0.000 0.442 33 L N 4.120 125.502 121.223 0.265 0.000 2.257 33 L HA 0.660 5.001 4.340 0.002 0.000 0.290 33 L C 0.079 177.104 176.870 0.257 0.000 1.044 33 L CA -0.581 54.384 54.840 0.208 0.000 0.810 33 L CB 0.416 42.532 42.059 0.094 0.000 1.193 33 L HN 0.604 nan 8.230 nan 0.000 0.425 34 H N 1.500 120.597 119.070 0.045 0.000 2.483 34 H HA 0.375 4.932 4.556 0.002 0.000 0.338 34 H C -0.456 174.842 175.328 -0.050 0.000 1.152 34 H CA -0.785 55.256 56.048 -0.012 0.000 1.264 34 H CB 2.155 31.937 29.762 0.034 0.000 1.510 34 H HN 0.726 nan 8.280 nan 0.000 0.530 35 T N 1.250 115.805 114.554 0.001 0.000 2.786 35 T HA 0.123 4.474 4.350 0.002 0.000 0.283 35 T C -0.119 174.565 174.700 -0.028 0.000 0.992 35 T CA -0.880 61.204 62.100 -0.026 0.000 0.954 35 T CB 0.268 69.105 68.868 -0.051 0.000 0.934 35 T HN 0.724 nan 8.240 nan 0.000 0.440 36 T N 4.384 118.922 114.554 -0.027 0.000 3.151 36 T HA 0.493 4.844 4.350 0.002 0.000 0.332 36 T C 0.298 174.986 174.700 -0.021 0.000 1.245 36 T CA -0.729 61.355 62.100 -0.025 0.000 1.019 36 T CB -0.554 68.293 68.868 -0.035 0.000 1.109 36 T HN 1.146 nan 8.240 nan 0.000 0.621 37 R N 0.276 120.674 120.500 -0.170 0.000 3.829 37 R HA -0.236 4.105 4.340 0.002 0.000 0.511 37 R C -1.219 174.736 176.300 -0.576 0.000 0.243 37 R CA -0.098 55.824 56.100 -0.297 0.000 1.594 37 R CB -1.525 28.685 30.300 -0.151 0.000 1.067 37 R HN 0.796 nan 8.270 nan 0.000 0.536 38 H N 1.337 120.000 119.070 -0.678 0.000 2.878 38 H HA 0.302 4.859 4.556 0.001 0.000 0.290 38 H C 0.848 176.038 175.328 -0.230 0.000 1.065 38 H CA 0.320 56.007 56.048 -0.601 0.000 1.477 38 H CB 0.985 30.520 29.762 -0.378 0.000 1.484 38 H HN 0.479 nan 8.280 nan 0.000 0.504 39 L N 4.089 124.907 121.223 -0.674 0.000 2.185 39 L HA 0.297 4.638 4.340 0.002 0.000 0.198 39 L C -0.110 176.433 176.870 -0.546 0.000 1.079 39 L CA 0.976 55.543 54.840 -0.454 0.000 0.780 39 L CB 0.306 42.228 42.059 -0.229 0.000 0.955 39 L HN 0.681 nan 8.230 nan 0.000 0.462 40 c N -1.702 116.568 118.600 -0.550 0.000 3.332 40 c HA 0.745 5.316 4.570 0.002 0.000 0.329 40 c C 0.356 174.476 174.090 0.051 0.000 1.434 40 c CA -0.705 55.494 56.329 -0.218 0.000 1.314 40 c CB 0.982 43.422 42.510 -0.116 0.000 1.664 40 c HN 0.552 nan 8.230 nan 0.000 0.457 41 G N -0.281 108.643 108.800 0.208 0.000 2.488 41 G HA2 0.736 4.697 3.960 0.002 0.000 0.318 41 G HA3 0.736 4.697 3.960 0.002 0.000 0.318 41 G C -0.378 174.647 174.900 0.209 0.000 1.188 41 G CA 0.230 45.520 45.100 0.317 0.000 0.944 41 G HN 1.335 nan 8.290 nan 0.000 0.495 42 G N -1.493 107.449 108.800 0.236 0.000 2.660 42 G HA2 0.547 4.508 3.960 0.002 0.000 0.290 42 G HA3 0.547 4.508 3.960 0.002 0.000 0.290 42 G C -1.327 173.707 174.900 0.223 0.000 1.432 42 G CA -0.334 44.883 45.100 0.195 0.000 0.807 42 G HN 0.791 nan 8.290 nan 0.000 0.485 43 S N -0.446 115.382 115.700 0.214 0.000 2.557 43 S HA 0.503 4.974 4.470 0.002 0.000 0.291 43 S C -0.289 174.449 174.600 0.229 0.000 1.116 43 S CA -0.417 57.942 58.200 0.265 0.000 0.992 43 S CB 1.417 64.761 63.200 0.241 0.000 1.028 43 S HN 0.513 nan 8.310 nan 0.000 0.484 44 I N 4.054 124.782 120.570 0.265 0.000 2.379 44 I HA 0.202 4.373 4.170 0.002 0.000 0.290 44 I C 0.969 177.194 176.117 0.179 0.000 1.063 44 I CA 0.122 61.550 61.300 0.213 0.000 1.351 44 I CB 0.430 38.560 38.000 0.217 0.000 1.410 44 I HN 0.723 nan 8.210 nan 0.000 0.505 45 I N 2.591 123.262 120.570 0.169 0.000 4.227 45 I HA 0.558 4.729 4.170 0.002 0.000 0.334 45 I C 0.628 176.843 176.117 0.164 0.000 1.341 45 I CA -0.180 61.194 61.300 0.124 0.000 1.123 45 I CB 0.648 38.709 38.000 0.102 0.000 1.097 45 I HN 0.484 nan 8.210 nan 0.000 0.399 46 G N 0.717 109.669 108.800 0.253 0.000 2.698 46 G HA2 0.096 4.057 3.960 0.002 0.000 0.293 46 G HA3 0.096 4.057 3.960 0.002 0.000 0.293 46 G C -0.292 174.790 174.900 0.303 0.000 1.437 46 G CA -0.429 44.864 45.100 0.322 0.000 0.852 46 G HN -0.058 nan 8.290 nan 0.000 0.499 47 N N -0.493 118.354 118.700 0.245 0.000 2.430 47 N HA -0.092 4.649 4.740 0.002 0.000 0.186 47 N C 0.701 176.147 175.510 -0.107 0.000 1.032 47 N CA 1.283 54.320 53.050 -0.021 0.000 0.893 47 N CB 0.259 38.654 38.487 -0.153 0.000 0.957 47 N HN 0.688 nan 8.380 nan 0.000 0.442 52 I N 3.378 124.099 120.570 0.253 0.000 2.582 52 I HA 0.408 4.579 4.170 0.002 0.000 0.292 52 I C -1.087 175.148 176.117 0.198 0.000 1.066 52 I CA -1.028 60.383 61.300 0.184 0.000 1.053 52 I CB 1.665 39.737 38.000 0.120 0.000 1.241 52 I HN 0.317 nan 8.210 nan 0.000 0.421 53 L N 5.423 126.752 121.223 0.176 0.000 2.287 53 L HA 0.665 5.006 4.340 0.002 0.000 0.287 53 L C 0.020 176.969 176.870 0.131 0.000 1.022 53 L CA 0.625 55.561 54.840 0.160 0.000 0.814 53 L CB 1.413 43.561 42.059 0.148 0.000 1.217 53 L HN 0.832 nan 8.230 nan 0.000 0.420 54 T N 3.009 117.623 114.554 0.100 0.000 2.618 54 T HA 0.850 5.201 4.350 0.002 0.000 0.286 54 T C -1.105 173.593 174.700 -0.003 0.000 1.027 54 T CA -0.006 62.128 62.100 0.057 0.000 1.063 54 T CB 1.109 70.002 68.868 0.042 0.000 1.440 54 T HN 0.749 nan 8.240 nan 0.000 0.505 55 A N 0.236 123.012 122.820 -0.073 0.000 2.304 55 A HA 0.757 5.078 4.320 0.002 0.000 0.301 55 A C 1.339 178.751 177.584 -0.288 0.000 1.132 55 A CA 0.210 52.152 52.037 -0.159 0.000 0.819 55 A CB 0.456 19.346 19.000 -0.183 0.000 1.094 55 A HN 1.128 nan 8.150 nan 0.000 0.492 56 A N 0.929 123.532 122.820 -0.361 0.000 1.897 56 A HA -0.086 4.235 4.320 0.002 0.000 0.215 56 A C 1.745 179.050 177.584 -0.466 0.000 1.181 56 A CA 1.538 53.263 52.037 -0.521 0.000 0.620 56 A CB -1.000 17.371 19.000 -1.048 0.000 0.821 56 A HN 1.091 nan 8.150 nan 0.000 0.443 57 H N -1.673 117.217 119.070 -0.300 0.000 2.568 57 H HA -0.035 4.522 4.556 0.002 0.000 0.281 57 H C 0.380 175.695 175.328 -0.021 0.000 1.028 57 H CA 1.023 57.053 56.048 -0.029 0.000 1.199 57 H CB -0.895 28.920 29.762 0.089 0.000 1.352 57 H HN 0.309 nan 8.280 nan 0.000 0.605 58 c N 2.813 121.055 118.600 -0.597 0.000 3.684 58 c HA 0.315 4.886 4.570 0.002 0.000 0.584 58 c C 0.089 174.086 174.090 -0.154 0.000 1.130 58 c CA -0.041 56.060 56.329 -0.379 0.000 1.194 58 c CB -2.360 39.939 42.510 -0.351 0.000 1.457 58 c HN 0.507 nan 8.230 nan 0.000 0.647 59 V N 1.388 121.308 119.914 0.010 0.000 3.047 59 V HA -0.066 4.055 4.120 0.002 0.000 0.363 59 V C 0.711 176.812 176.094 0.012 0.000 1.271 59 V CA -0.054 62.249 62.300 0.005 0.000 1.716 59 V CB -0.585 31.238 31.823 -0.000 0.000 2.142 59 V HN 0.716 nan 8.190 nan 0.000 0.496 60 E N 2.230 122.436 120.200 0.010 0.000 2.112 60 E HA 0.160 4.511 4.350 0.002 0.000 0.190 60 E C 0.910 177.517 176.600 0.012 0.000 0.979 60 E CA 1.059 57.466 56.400 0.012 0.000 0.814 60 E CB 0.597 30.303 29.700 0.009 0.000 0.762 60 E HN 0.694 nan 8.360 nan 0.000 0.460 61 S N 0.284 115.989 115.700 0.009 0.000 2.541 61 S HA 0.242 4.712 4.470 0.002 0.000 0.271 61 S C -2.310 172.293 174.600 0.006 0.000 1.133 61 S CA -1.636 56.569 58.200 0.009 0.000 0.876 61 S CB 1.976 65.181 63.200 0.008 0.000 1.105 61 S HN -0.139 nan 8.310 nan 0.000 0.470 62 P HA -0.002 nan 4.420 nan 0.000 0.226 62 P C 0.728 178.031 177.300 0.005 0.000 1.153 62 P CA 0.525 63.629 63.100 0.006 0.000 0.777 62 P CB 0.094 31.798 31.700 0.007 0.000 0.794 63 K N 0.621 121.025 120.400 0.007 0.000 2.281 63 K HA -0.080 4.241 4.320 0.002 0.000 0.203 63 K C 2.022 178.622 176.600 0.000 0.000 1.046 63 K CA 1.006 57.299 56.287 0.009 0.000 0.938 63 K CB -0.755 31.751 32.500 0.010 0.000 0.737 63 K HN 0.454 nan 8.250 nan 0.000 0.458 64 I N -2.219 118.346 120.570 -0.008 0.000 3.728 64 I HA 0.094 4.265 4.170 0.002 0.000 0.307 64 I C 0.381 176.477 176.117 -0.035 0.000 1.276 64 I CA -0.100 61.188 61.300 -0.020 0.000 1.285 64 I CB -0.047 37.944 38.000 -0.016 0.000 1.038 64 I HN -0.173 nan 8.210 nan 0.000 0.445 65 L N 2.138 123.344 121.223 -0.029 0.000 2.334 65 L HA 0.528 4.869 4.340 0.002 0.000 0.277 65 L C -0.101 176.720 176.870 -0.082 0.000 1.075 65 L CA -0.339 54.481 54.840 -0.033 0.000 0.804 65 L CB 1.136 43.191 42.059 -0.007 0.000 1.174 65 L HN 0.177 nan 8.230 nan 0.000 0.438 66 R N 1.598 122.037 120.500 -0.101 0.000 2.538 66 R HA 0.526 4.867 4.340 0.002 0.000 0.292 66 R C -1.487 174.750 176.300 -0.105 0.000 1.008 66 R CA -0.600 55.330 56.100 -0.282 0.000 0.896 66 R CB 2.536 32.433 30.300 -0.672 0.000 1.187 66 R HN 0.292 nan 8.270 nan 0.000 0.440 67 V N 4.429 124.309 119.914 -0.056 0.000 2.350 67 V HA 0.347 4.468 4.120 0.002 0.000 0.276 67 V C -0.951 175.160 176.094 0.029 0.000 1.028 67 V CA -0.622 61.732 62.300 0.089 0.000 0.860 67 V CB 0.812 32.745 31.823 0.183 0.000 0.990 67 V HN 0.595 nan 8.190 nan 0.000 0.453 68 Y N 3.062 123.410 120.300 0.081 0.000 2.331 68 Y HA 0.573 5.124 4.550 0.002 0.000 0.338 68 Y C 0.749 176.741 175.900 0.153 0.000 0.976 68 Y CA -0.369 57.771 58.100 0.066 0.000 1.137 68 Y CB 1.964 40.335 38.460 -0.148 0.000 1.172 68 Y HN 0.710 nan 8.280 nan 0.000 0.478 69 S N 0.499 116.409 115.700 0.351 0.000 2.648 69 S HA 0.710 5.181 4.470 0.002 0.000 0.305 69 S C 0.676 175.425 174.600 0.248 0.000 1.094 69 S CA -0.463 57.925 58.200 0.313 0.000 0.983 69 S CB 1.595 65.007 63.200 0.353 0.000 1.101 69 S HN 1.399 nan 8.310 nan 0.000 0.514 70 G N 0.355 109.274 108.800 0.198 0.000 2.249 70 G HA2 -0.166 3.795 3.960 0.002 0.000 0.273 70 G HA3 -0.166 3.795 3.960 0.002 0.000 0.273 70 G C -0.252 174.734 174.900 0.144 0.000 1.036 70 G CA 0.255 45.440 45.100 0.141 0.000 0.824 70 G HN 0.680 nan 8.290 nan 0.000 0.504 71 I N -0.242 120.448 120.570 0.200 0.000 2.378 71 I HA 0.420 4.591 4.170 0.002 0.000 0.291 71 I C 1.017 177.337 176.117 0.339 0.000 0.992 71 I CA -0.921 60.502 61.300 0.206 0.000 1.154 71 I CB 1.374 39.455 38.000 0.136 0.000 1.315 71 I HN 0.094 nan 8.210 nan 0.000 0.448 72 L N 7.001 128.378 121.223 0.257 0.000 2.349 72 L HA 0.340 4.681 4.340 0.002 0.000 0.200 72 L C 0.420 177.537 176.870 0.412 0.000 1.064 72 L CA 1.169 56.176 54.840 0.279 0.000 0.821 72 L CB 0.133 42.265 42.059 0.123 0.000 1.027 72 L HN 0.569 nan 8.230 nan 0.000 0.476 73 N N -0.543 118.309 118.700 0.253 0.000 2.362 73 N HA 0.157 4.898 4.740 0.002 0.000 0.298 73 N C 0.008 175.538 175.510 0.034 0.000 1.048 73 N CA -0.623 52.549 53.050 0.204 0.000 0.858 73 N CB 1.383 39.932 38.487 0.105 0.000 1.218 73 N HN 0.091 nan 8.380 nan 0.000 0.488 74 Q N 0.592 120.340 119.800 -0.085 0.000 2.181 74 Q HA -0.140 4.201 4.340 0.002 0.000 0.205 74 Q C 1.875 177.785 176.000 -0.150 0.000 0.980 74 Q CA 1.439 57.088 55.803 -0.257 0.000 0.862 74 Q CB -0.292 28.273 28.738 -0.287 0.000 0.905 74 Q HN 0.744 nan 8.270 nan 0.000 0.429 75 S N 0.596 116.253 115.700 -0.072 0.000 2.399 75 S HA -0.165 4.306 4.470 0.002 0.000 0.231 75 S C 1.631 176.196 174.600 -0.058 0.000 1.022 75 S CA 1.083 59.251 58.200 -0.054 0.000 0.983 75 S CB -0.303 62.885 63.200 -0.021 0.000 0.803 75 S HN 0.412 nan 8.310 nan 0.000 0.480 76 E N 1.149 121.319 120.200 -0.051 0.000 2.219 76 E HA -0.041 4.310 4.350 0.002 0.000 0.198 76 E C 0.111 176.666 176.600 -0.074 0.000 0.998 76 E CA 0.661 57.037 56.400 -0.040 0.000 0.818 76 E CB -0.491 29.200 29.700 -0.015 0.000 0.741 76 E HN 0.625 nan 8.360 nan 0.000 0.477 77 I N 2.463 122.939 120.570 -0.158 0.000 2.494 77 I HA -0.005 4.166 4.170 0.002 0.000 0.289 77 I C 0.261 176.297 176.117 -0.136 0.000 1.106 77 I CA 0.482 61.636 61.300 -0.243 0.000 1.369 77 I CB 0.182 37.843 38.000 -0.566 0.000 1.410 77 I HN -0.060 nan 8.210 nan 0.000 0.523 78 K N 4.815 125.182 120.400 -0.055 0.000 2.352 78 K HA 0.244 4.565 4.320 0.002 0.000 0.240 78 K C 0.809 177.427 176.600 0.029 0.000 1.017 78 K CA -0.853 55.425 56.287 -0.015 0.000 0.851 78 K CB 1.775 34.273 32.500 -0.004 0.000 1.261 78 K HN 0.434 nan 8.250 nan 0.000 0.451 79 E N 0.982 121.200 120.200 0.031 0.000 2.233 79 E HA -0.266 4.085 4.350 0.002 0.000 0.199 79 E C -0.296 176.352 176.600 0.080 0.000 1.004 79 E CA 1.517 57.950 56.400 0.055 0.000 0.819 79 E CB 0.097 29.818 29.700 0.035 0.000 0.738 79 E HN 0.507 nan 8.360 nan 0.000 0.478 80 D N 0.812 121.249 120.400 0.062 0.000 2.479 80 D HA 0.088 4.729 4.640 0.002 0.000 0.218 80 D C -1.129 175.211 176.300 0.068 0.000 1.131 80 D CA -0.328 53.704 54.000 0.054 0.000 0.916 80 D CB 0.575 41.390 40.800 0.025 0.000 1.022 80 D HN 0.097 nan 8.370 nan 0.000 0.515 81 S N 2.047 117.767 115.700 0.033 0.000 2.648 81 S HA 0.906 5.377 4.470 0.002 0.000 0.305 81 S C -0.445 174.040 174.600 -0.192 0.000 1.094 81 S CA -0.789 57.306 58.200 -0.174 0.000 0.983 81 S CB 1.396 64.446 63.200 -0.251 0.000 1.101 81 S HN 0.447 nan 8.310 nan 0.000 0.514 82 F N -2.180 117.426 119.950 -0.573 0.000 3.122 82 F HA 0.795 5.323 4.527 0.002 0.000 0.325 82 F C -2.499 172.795 175.800 -0.843 0.000 1.162 82 F CA -2.000 55.506 58.000 -0.824 0.000 0.876 82 F CB 0.463 38.772 39.000 -1.152 0.000 1.429 82 F HN 0.479 nan 8.300 nan 0.000 0.484 83 F N 1.388 121.402 119.950 0.107 0.000 2.467 83 F HA 0.724 5.252 4.527 0.001 0.000 0.336 83 F C 0.740 176.667 175.800 0.212 0.000 1.123 83 F CA -0.938 57.087 58.000 0.041 0.000 0.964 83 F CB 1.849 40.837 39.000 -0.020 0.000 1.136 83 F HN 0.860 nan 8.300 nan 0.000 0.447 84 G N 1.430 110.410 108.800 0.300 0.000 2.507 84 G HA2 0.490 4.451 3.960 0.002 0.000 0.271 84 G HA3 0.490 4.451 3.960 0.002 0.000 0.271 84 G C -1.166 173.805 174.900 0.118 0.000 1.189 84 G CA -0.497 44.750 45.100 0.245 0.000 0.859 84 G HN 0.451 nan 8.290 nan 0.000 0.542 85 V N 1.376 121.328 119.914 0.064 0.000 2.347 85 V HA 0.139 4.260 4.120 0.002 0.000 0.280 85 V C 0.999 177.083 176.094 -0.016 0.000 1.021 85 V CA -0.376 61.929 62.300 0.009 0.000 0.847 85 V CB 1.219 33.049 31.823 0.010 0.000 0.990 85 V HN 0.881 nan 8.190 nan 0.000 0.444 86 Q N 3.902 123.666 119.800 -0.061 0.000 2.123 86 Q HA 0.041 4.382 4.340 0.002 0.000 0.199 86 Q C 0.637 176.608 176.000 -0.049 0.000 0.966 86 Q CA 1.622 57.385 55.803 -0.067 0.000 0.845 86 Q CB 0.337 29.001 28.738 -0.123 0.000 0.907 86 Q HN 0.812 nan 8.270 nan 0.000 0.439 87 E N -0.978 119.190 120.200 -0.052 0.000 2.380 87 E HA 0.305 4.656 4.350 0.002 0.000 0.281 87 E C -1.460 175.154 176.600 0.023 0.000 0.999 87 E CA -0.451 55.945 56.400 -0.008 0.000 0.800 87 E CB 0.996 30.698 29.700 0.002 0.000 1.228 87 E HN 0.208 nan 8.360 nan 0.000 0.436 88 I N 4.960 125.557 120.570 0.046 0.000 2.328 88 I HA 0.368 4.539 4.170 0.002 0.000 0.287 88 I C -0.267 175.911 176.117 0.101 0.000 1.012 88 I CA -0.589 60.751 61.300 0.066 0.000 1.195 88 I CB 0.930 38.958 38.000 0.046 0.000 1.350 88 I HN 0.350 nan 8.210 nan 0.000 0.464 89 I N 7.472 128.130 120.570 0.148 0.000 2.328 89 I HA 0.403 4.574 4.170 0.002 0.000 0.287 89 I C -0.168 176.113 176.117 0.273 0.000 1.012 89 I CA -0.333 61.083 61.300 0.193 0.000 1.195 89 I CB 1.112 39.219 38.000 0.178 0.000 1.350 89 I HN 0.416 nan 8.210 nan 0.000 0.464 90 I N 5.246 125.959 120.570 0.238 0.000 2.359 90 I HA 0.194 4.365 4.170 0.002 0.000 0.294 90 I C 0.342 176.633 176.117 0.290 0.000 0.987 90 I CA -0.751 60.674 61.300 0.210 0.000 1.225 90 I CB 1.169 39.236 38.000 0.112 0.000 1.366 90 I HN 0.545 nan 8.210 nan 0.000 0.466 91 H N 5.530 124.630 119.070 0.051 0.000 3.094 91 H HA -0.080 4.477 4.556 0.002 0.000 0.320 91 H C 0.677 176.013 175.328 0.012 0.000 1.000 91 H CA 0.529 56.473 56.048 -0.173 0.000 1.413 91 H CB 0.639 30.012 29.762 -0.648 0.000 1.405 91 H HN 0.530 nan 8.280 nan 0.000 0.586 92 D N 3.606 123.918 120.400 -0.146 0.000 2.265 92 D HA -0.155 4.486 4.640 0.002 0.000 0.208 92 D C 1.136 177.427 176.300 -0.015 0.000 0.977 92 D CA 1.106 55.082 54.000 -0.041 0.000 0.871 92 D CB 0.205 40.967 40.800 -0.062 0.000 0.925 92 D HN 0.713 nan 8.370 nan 0.000 0.485 93 Q N -0.593 119.237 119.800 0.049 0.000 2.403 93 Q HA -0.040 4.301 4.340 0.002 0.000 0.203 93 Q C 0.024 175.951 176.000 -0.122 0.000 0.932 93 Q CA -0.236 55.479 55.803 -0.147 0.000 0.945 93 Q CB 0.276 28.683 28.738 -0.551 0.000 1.045 93 Q HN 0.363 nan 8.270 nan 0.000 0.511 94 Y N 1.182 121.488 120.300 0.010 0.000 2.425 94 Y HA -0.043 4.508 4.550 0.001 0.000 0.331 94 Y C 1.011 176.928 175.900 0.028 0.000 1.157 94 Y CA 0.992 59.122 58.100 0.050 0.000 1.372 94 Y CB 0.578 39.080 38.460 0.070 0.000 1.253 94 Y HN -0.168 nan 8.280 nan 0.000 0.536 95 K N 3.610 123.434 120.400 -0.959 0.000 2.868 95 K HA 0.301 4.622 4.320 0.002 0.000 0.197 95 K C -0.990 175.108 176.600 -0.837 0.000 1.543 95 K CA -0.094 55.788 56.287 -0.674 0.000 1.212 95 K CB 0.660 32.981 32.500 -0.298 0.000 1.840 95 K HN 0.712 nan 8.250 nan 0.000 0.571 96 M N 0.933 120.105 119.600 -0.713 0.000 2.224 96 M HA 0.313 4.794 4.480 0.002 0.000 0.281 96 M C 0.059 176.253 176.300 -0.177 0.000 1.025 96 M CA -0.298 54.773 55.300 -0.382 0.000 0.954 96 M CB 2.067 34.532 32.600 -0.226 0.000 1.639 96 M HN 0.311 nan 8.290 nan 0.000 0.461 97 A N 2.920 125.785 122.820 0.076 0.000 1.969 97 A HA -0.245 4.075 4.320 0.002 0.000 0.223 97 A C 1.390 178.916 177.584 -0.097 0.000 1.218 97 A CA 2.629 54.759 52.037 0.154 0.000 0.667 97 A CB -0.520 18.485 19.000 0.009 0.000 0.826 97 A HN 0.919 nan 8.150 nan 0.000 0.472 98 E N -0.220 119.726 120.200 -0.424 0.000 2.204 98 E HA -0.072 4.278 4.350 0.002 0.000 0.195 98 E C 2.234 178.679 176.600 -0.259 0.000 0.990 98 E CA 1.296 57.259 56.400 -0.729 0.000 0.821 98 E CB -0.251 28.987 29.700 -0.770 0.000 0.750 98 E HN 0.594 nan 8.360 nan 0.000 0.477 99 S N -0.972 114.661 115.700 -0.111 0.000 2.436 99 S HA 0.269 4.740 4.470 0.002 0.000 0.228 99 S C 0.863 175.498 174.600 0.059 0.000 1.014 99 S CA 0.603 58.802 58.200 -0.001 0.000 0.950 99 S CB 0.249 63.456 63.200 0.013 0.000 0.784 99 S HN 0.472 nan 8.310 nan 0.000 0.504 100 G N -0.384 108.471 108.800 0.092 0.000 2.298 100 G HA2 0.024 3.985 3.960 0.002 0.000 0.309 100 G HA3 0.024 3.985 3.960 0.002 0.000 0.309 100 G C -0.720 174.253 174.900 0.122 0.000 1.279 100 G CA -0.447 44.661 45.100 0.014 0.000 1.042 100 G HN 0.221 nan 8.290 nan 0.000 0.480 101 Y N -1.073 119.276 120.300 0.083 0.000 3.978 101 Y HA -0.187 4.364 4.550 0.002 0.000 0.219 101 Y C 0.915 176.780 175.900 -0.058 0.000 1.153 101 Y CA 1.088 59.114 58.100 -0.124 0.000 1.718 101 Y CB -1.172 37.243 38.460 -0.075 0.000 1.541 101 Y HN 0.641 nan 8.280 nan 0.000 0.640 102 D N 1.660 122.103 120.400 0.071 0.000 2.608 102 D HA 0.381 5.022 4.640 0.002 0.000 0.224 102 D C -0.149 176.045 176.300 -0.177 0.000 1.123 102 D CA 0.278 54.285 54.000 0.012 0.000 1.030 102 D CB -0.323 40.596 40.800 0.199 0.000 1.093 102 D HN 0.481 nan 8.370 nan 0.000 0.497 103 I N 0.564 120.942 120.570 -0.320 0.000 2.802 103 I HA 0.701 4.872 4.170 0.002 0.000 0.298 103 I C -1.776 174.249 176.117 -0.154 0.000 1.176 103 I CA -0.678 60.456 61.300 -0.277 0.000 1.025 103 I CB 1.803 39.505 38.000 -0.497 0.000 1.243 103 I HN 0.204 nan 8.210 nan 0.000 0.424 104 A N 6.992 129.826 122.820 0.023 0.000 2.589 104 A HA 0.751 5.072 4.320 0.002 0.000 0.296 104 A C -2.107 175.612 177.584 0.226 0.000 1.062 104 A CA -0.513 51.620 52.037 0.160 0.000 0.686 104 A CB 1.622 20.637 19.000 0.024 0.000 1.282 104 A HN 0.633 nan 8.150 nan 0.000 0.404 105 L N 1.220 122.612 121.223 0.282 0.000 2.334 105 L HA 0.644 4.985 4.340 0.002 0.000 0.273 105 L C -0.897 176.112 176.870 0.232 0.000 1.013 105 L CA -0.636 54.362 54.840 0.263 0.000 0.816 105 L CB 1.785 43.991 42.059 0.245 0.000 1.278 105 L HN 0.625 nan 8.230 nan 0.000 0.431 106 L N 3.180 124.535 121.223 0.220 0.000 2.343 106 L HA 0.445 4.786 4.340 0.002 0.000 0.278 106 L C -0.328 176.522 176.870 -0.033 0.000 0.996 106 L CA -0.534 54.364 54.840 0.095 0.000 0.831 106 L CB 1.741 43.834 42.059 0.057 0.000 1.232 106 L HN 0.501 nan 8.230 nan 0.000 0.413 107 K N 4.867 125.133 120.400 -0.223 0.000 2.262 107 K HA 0.484 4.805 4.320 0.002 0.000 0.282 107 K C -0.527 175.809 176.600 -0.441 0.000 1.066 107 K CA -0.534 55.308 56.287 -0.742 0.000 0.901 107 K CB 0.690 32.721 32.500 -0.781 0.000 1.089 107 K HN 0.526 nan 8.250 nan 0.000 0.476 108 L N 3.643 124.593 121.223 -0.454 0.000 2.464 108 L HA 0.102 4.443 4.340 0.002 0.000 0.264 108 L C 1.289 178.037 176.870 -0.204 0.000 1.199 108 L CA -0.071 54.621 54.840 -0.246 0.000 0.818 108 L CB 0.650 42.552 42.059 -0.260 0.000 1.102 108 L HN 0.757 nan 8.230 nan 0.000 0.473 109 E N -0.307 119.846 120.200 -0.079 0.000 2.250 109 E HA -0.014 4.337 4.350 0.002 0.000 0.192 109 E C 0.091 176.665 176.600 -0.043 0.000 0.986 109 E CA 0.669 57.033 56.400 -0.060 0.000 0.849 109 E CB 0.388 30.076 29.700 -0.020 0.000 0.797 109 E HN 0.803 nan 8.360 nan 0.000 0.482 110 T N -0.953 113.611 114.554 0.015 0.000 2.930 110 T HA 0.387 4.738 4.350 0.002 0.000 0.290 110 T C 0.049 174.752 174.700 0.006 0.000 1.052 110 T CA -1.020 61.106 62.100 0.044 0.000 1.017 110 T CB 1.802 70.734 68.868 0.107 0.000 1.137 110 T HN -0.036 nan 8.240 nan 0.000 0.511 111 T N -0.648 113.897 114.554 -0.016 0.000 2.837 111 T HA 0.556 4.907 4.350 0.002 0.000 0.285 111 T C 0.051 174.691 174.700 -0.101 0.000 0.984 111 T CA -0.767 61.263 62.100 -0.117 0.000 1.049 111 T CB 0.677 69.478 68.868 -0.112 0.000 0.947 111 T HN 0.584 nan 8.240 nan 0.000 0.472 112 V N 3.835 123.566 119.914 -0.304 0.000 2.508 112 V HA 0.209 4.330 4.120 0.002 0.000 0.281 112 V C 0.746 176.732 176.094 -0.181 0.000 1.041 112 V CA -0.695 61.455 62.300 -0.251 0.000 1.016 112 V CB 0.178 31.813 31.823 -0.313 0.000 0.984 112 V HN 0.985 nan 8.190 nan 0.000 0.478 113 N N 4.392 123.097 118.700 0.009 0.000 2.414 113 N HA 0.200 4.941 4.740 0.002 0.000 0.256 113 N C -0.827 174.742 175.510 0.099 0.000 1.029 113 N CA -0.343 52.690 53.050 -0.029 0.000 0.948 113 N CB 0.332 38.842 38.487 0.039 0.000 1.102 113 N HN 0.435 nan 8.380 nan 0.000 0.496 114 Y N 1.920 122.251 120.300 0.051 0.000 2.526 114 Y HA 0.211 4.762 4.550 0.002 0.000 0.330 114 Y C 1.317 177.247 175.900 0.050 0.000 1.156 114 Y CA -0.417 57.716 58.100 0.054 0.000 1.419 114 Y CB 0.014 38.505 38.460 0.051 0.000 1.250 114 Y HN 0.545 nan 8.280 nan 0.000 0.540 115 T N -2.037 112.648 114.554 0.220 0.000 2.787 115 T HA 0.248 4.599 4.350 0.002 0.000 0.297 115 T C 0.259 175.003 174.700 0.075 0.000 1.221 115 T CA -0.884 61.289 62.100 0.121 0.000 1.006 115 T CB 1.488 70.415 68.868 0.099 0.000 1.328 115 T HN 0.293 nan 8.240 nan 0.000 0.509 116 D N 0.092 120.515 120.400 0.038 0.000 2.384 116 D HA 0.065 4.706 4.640 0.002 0.000 0.222 116 D C 1.685 177.971 176.300 -0.024 0.000 0.976 116 D CA 0.967 54.968 54.000 0.001 0.000 0.915 116 D CB -0.039 40.753 40.800 -0.014 0.000 0.896 116 D HN 0.470 nan 8.370 nan 0.000 0.523 117 S N -1.007 114.698 115.700 0.007 0.000 2.503 117 S HA 0.041 4.512 4.470 0.002 0.000 0.215 117 S C 0.296 174.910 174.600 0.024 0.000 1.003 117 S CA -0.192 58.008 58.200 -0.000 0.000 0.910 117 S CB 0.280 63.497 63.200 0.028 0.000 0.790 117 S HN 0.393 nan 8.310 nan 0.000 0.514 118 Q N 0.714 120.556 119.800 0.070 0.000 2.650 118 Q HA 0.619 4.960 4.340 0.002 0.000 0.239 118 Q C -1.104 174.971 176.000 0.125 0.000 0.893 118 Q CA -0.615 55.258 55.803 0.117 0.000 0.755 118 Q CB 1.395 30.246 28.738 0.189 0.000 1.349 118 Q HN 0.027 nan 8.270 nan 0.000 0.461 122 I N 1.026 121.517 120.570 -0.132 0.000 2.428 122 I HA 0.392 4.563 4.170 0.002 0.000 0.296 122 I C 0.118 176.055 176.117 -0.300 0.000 0.985 122 I CA -0.558 60.443 61.300 -0.499 0.000 1.260 122 I CB 0.940 38.305 38.000 -1.058 0.000 1.389 122 I HN 0.475 nan 8.210 nan 0.000 0.484 123 C N 7.160 126.263 119.300 -0.327 0.000 2.644 123 C HA 0.277 4.737 4.460 0.002 0.000 0.417 123 C C 0.554 175.481 174.990 -0.105 0.000 1.304 123 C CA -0.627 58.271 59.018 -0.200 0.000 2.035 123 C CB -0.460 27.121 27.740 -0.265 0.000 2.673 123 C HN 0.552 nan 8.230 nan 0.000 0.602 124 L N 3.957 125.177 121.223 -0.005 0.000 2.439 124 L HA 0.350 4.691 4.340 0.002 0.000 0.261 124 L C -1.909 175.039 176.870 0.130 0.000 1.153 124 L CA -1.388 53.482 54.840 0.051 0.000 0.808 124 L CB 0.201 42.292 42.059 0.052 0.000 1.126 124 L HN 0.397 nan 8.230 nan 0.000 0.460 125 P HA 0.111 nan 4.420 nan 0.000 0.272 125 P C -1.007 176.349 177.300 0.094 0.000 1.223 125 P CA -0.329 62.845 63.100 0.124 0.000 0.784 125 P CB 0.665 32.430 31.700 0.108 0.000 0.923 126 S N 1.476 117.216 115.700 0.067 0.000 2.545 126 S HA 0.055 4.526 4.470 0.002 0.000 0.275 126 S C 1.377 175.999 174.600 0.037 0.000 1.299 126 S CA -0.677 57.550 58.200 0.046 0.000 1.048 126 S CB 0.506 63.720 63.200 0.024 0.000 0.938 126 S HN 0.457 nan 8.310 nan 0.000 0.496 127 K N 1.887 122.309 120.400 0.036 0.000 2.362 127 K HA -0.107 4.214 4.320 0.002 0.000 0.202 127 K C 1.500 178.109 176.600 0.015 0.000 1.045 127 K CA 1.453 57.758 56.287 0.030 0.000 0.936 127 K CB -0.451 32.067 32.500 0.030 0.000 0.747 127 K HN 0.642 nan 8.250 nan 0.000 0.467 128 G N 1.084 109.888 108.800 0.008 0.000 2.777 128 G HA2 -0.079 3.882 3.960 0.002 0.000 0.211 128 G HA3 -0.079 3.882 3.960 0.002 0.000 0.211 128 G C 0.171 175.058 174.900 -0.020 0.000 1.149 128 G CA -0.007 45.090 45.100 -0.006 0.000 0.785 128 G HN 0.248 nan 8.290 nan 0.000 0.536 129 D N 0.245 120.635 120.400 -0.017 0.000 3.163 129 D HA 0.199 4.840 4.640 0.002 0.000 0.284 129 D C 1.416 177.701 176.300 -0.025 0.000 1.368 129 D CA -0.241 53.734 54.000 -0.042 0.000 0.895 129 D CB 0.513 41.282 40.800 -0.053 0.000 1.061 129 D HN 0.230 nan 8.370 nan 0.000 0.496 130 R N 0.109 120.597 120.500 -0.021 0.000 2.193 130 R HA 0.053 4.394 4.340 0.002 0.000 0.213 130 R C 0.251 176.527 176.300 -0.040 0.000 1.055 130 R CA 0.512 56.605 56.100 -0.011 0.000 0.995 130 R CB 0.259 30.557 30.300 -0.003 0.000 0.893 130 R HN -0.006 nan 8.270 nan 0.000 0.459 131 N N 0.932 119.590 118.700 -0.070 0.000 2.626 131 N HA 0.328 5.069 4.740 0.002 0.000 0.242 131 N C -1.190 174.227 175.510 -0.154 0.000 1.005 131 N CA -0.013 52.978 53.050 -0.098 0.000 0.905 131 N CB 1.512 39.954 38.487 -0.076 0.000 1.128 131 N HN 0.027 nan 8.380 nan 0.000 0.512 132 I N 2.297 122.584 120.570 -0.471 0.000 2.610 132 I HA 0.250 4.421 4.170 0.002 0.000 0.289 132 I C -1.294 174.558 176.117 -0.442 0.000 1.163 132 I CA -0.689 60.390 61.300 -0.368 0.000 1.044 132 I CB 1.598 39.481 38.000 -0.194 0.000 1.251 132 I HN 0.190 nan 8.210 nan 0.000 0.424 133 Y N 3.371 123.627 120.300 -0.073 0.000 2.342 133 Y HA 0.368 4.919 4.550 0.001 0.000 0.334 133 Y C 1.312 177.175 175.900 -0.061 0.000 1.067 133 Y CA -0.638 57.423 58.100 -0.065 0.000 1.128 133 Y CB 1.689 40.116 38.460 -0.054 0.000 1.200 133 Y HN 0.572 nan 8.280 nan 0.000 0.464 134 T N -3.340 111.273 114.554 0.098 0.000 3.040 134 T HA 0.137 4.488 4.350 0.002 0.000 0.266 134 T C -0.157 174.571 174.700 0.047 0.000 1.005 134 T CA -0.089 62.032 62.100 0.035 0.000 0.906 134 T CB 0.124 68.998 68.868 0.009 0.000 1.082 134 T HN 0.445 nan 8.240 nan 0.000 0.531 135 D N 1.240 121.700 120.400 0.099 0.000 2.513 135 D HA 0.368 5.009 4.640 0.002 0.000 0.295 135 D C -1.129 175.327 176.300 0.260 0.000 1.202 135 D CA -0.433 53.661 54.000 0.156 0.000 0.849 135 D CB -0.041 40.847 40.800 0.146 0.000 1.116 135 D HN 0.295 nan 8.370 nan 0.000 0.502 136 c N 2.002 120.679 118.600 0.128 0.000 2.456 136 c HA 0.736 5.307 4.570 0.002 0.000 0.325 136 c C -0.710 173.400 174.090 0.034 0.000 1.217 136 c CA -0.766 55.669 56.329 0.177 0.000 1.687 136 c CB 0.217 42.715 42.510 -0.020 0.000 2.270 136 c HN 0.494 nan 8.230 nan 0.000 0.499 137 W N 1.071 122.433 121.300 0.103 0.000 2.936 137 W HA 0.650 5.311 4.660 0.002 0.000 0.338 137 W C -0.418 175.985 176.519 -0.192 0.000 1.121 137 W CA -0.815 56.514 57.345 -0.026 0.000 1.209 137 W CB 1.069 30.516 29.460 -0.021 0.000 1.420 137 W HN 0.609 nan 8.180 nan 0.000 0.516 138 V N 0.229 120.148 119.914 0.008 0.000 2.483 138 V HA 0.963 5.084 4.120 0.002 0.000 0.295 138 V C -0.246 175.742 176.094 -0.176 0.000 1.035 138 V CA -0.610 61.655 62.300 -0.058 0.000 0.896 138 V CB 0.927 32.773 31.823 0.038 0.000 0.986 138 V HN 0.608 nan 8.190 nan 0.000 0.447 139 T N 0.767 115.161 114.554 -0.268 0.000 2.906 139 T HA 1.001 5.352 4.350 0.002 0.000 0.295 139 T C 0.015 174.545 174.700 -0.283 0.000 1.061 139 T CA -0.187 61.660 62.100 -0.421 0.000 1.000 139 T CB 1.595 69.965 68.868 -0.830 0.000 1.103 139 T HN 2.150 nan 8.240 nan 0.000 0.486 140 G N -0.293 108.287 108.800 -0.367 0.000 2.320 140 G HA2 0.345 4.306 3.960 0.002 0.000 0.297 140 G HA3 0.345 4.306 3.960 0.002 0.000 0.297 140 G C -1.280 173.429 174.900 -0.320 0.000 1.344 140 G CA -0.829 44.111 45.100 -0.267 0.000 0.851 140 G HN 0.677 nan 8.290 nan 0.000 0.567 141 W N 1.155 122.407 121.300 -0.080 0.000 3.102 141 W HA 0.387 5.048 4.660 0.001 0.000 0.401 141 W C 1.161 177.637 176.519 -0.073 0.000 1.070 141 W CA -0.106 57.164 57.345 -0.125 0.000 1.921 141 W CB 0.859 30.145 29.460 -0.290 0.000 1.118 141 W HN 0.835 nan 8.180 nan 0.000 0.647 142 G N 0.292 109.194 108.800 0.170 0.000 2.683 142 G HA2 0.058 4.019 3.960 0.002 0.000 0.260 142 G HA3 0.058 4.019 3.960 0.002 0.000 0.260 142 G C -0.463 174.594 174.900 0.262 0.000 1.238 142 G CA -0.286 44.917 45.100 0.171 0.000 0.934 142 G HN -0.089 nan 8.290 nan 0.000 0.534 143 Y N -0.798 119.545 120.300 0.071 0.000 2.546 143 Y HA 0.087 4.638 4.550 0.001 0.000 0.351 143 Y C 2.033 177.960 175.900 0.044 0.000 1.266 143 Y CA -0.068 58.064 58.100 0.054 0.000 1.487 143 Y CB 0.444 38.935 38.460 0.050 0.000 1.365 143 Y HN 0.467 nan 8.280 nan 0.000 0.642 144 R N 0.166 120.779 120.500 0.189 0.000 2.335 144 R HA 0.208 4.549 4.340 0.002 0.000 0.210 144 R C -0.324 176.036 176.300 0.100 0.000 0.892 144 R CA 0.300 56.466 56.100 0.109 0.000 1.048 144 R CB 0.532 30.870 30.300 0.063 0.000 1.067 144 R HN 0.555 nan 8.270 nan 0.000 0.524 145 K N 0.146 120.619 120.400 0.123 0.000 2.597 145 K HA 0.215 4.536 4.320 0.002 0.000 0.282 145 K C -1.485 175.210 176.600 0.158 0.000 0.975 145 K CA -0.939 55.409 56.287 0.103 0.000 0.867 145 K CB 1.907 34.436 32.500 0.048 0.000 1.465 145 K HN -0.221 nan 8.250 nan 0.000 0.417 146 L N 2.249 123.560 121.223 0.147 0.000 2.492 146 L HA 0.108 4.449 4.340 0.002 0.000 0.280 146 L C 0.622 177.571 176.870 0.131 0.000 1.240 146 L CA 1.060 56.014 54.840 0.190 0.000 0.831 146 L CB -0.180 41.952 42.059 0.122 0.000 1.100 146 L HN 0.622 nan 8.230 nan 0.000 0.505 147 R N 0.359 120.956 120.500 0.162 0.000 3.651 147 R HA -0.228 4.113 4.340 0.002 0.000 0.292 147 R C -0.436 175.772 176.300 -0.152 0.000 1.161 147 R CA 0.833 56.954 56.100 0.034 0.000 0.787 147 R CB -1.722 28.592 30.300 0.025 0.000 1.249 147 R HN 0.758 nan 8.270 nan 0.000 0.476 148 D N 0.525 120.653 120.400 -0.453 0.000 2.570 148 D HA 0.483 5.124 4.640 0.002 0.000 0.266 148 D C 0.297 175.942 176.300 -1.092 0.000 1.182 148 D CA -0.187 53.425 54.000 -0.647 0.000 1.088 148 D CB 0.834 41.349 40.800 -0.476 0.000 1.186 148 D HN 0.204 nan 8.370 nan 0.000 0.618 152 Q N 4.538 124.438 119.800 0.167 0.000 2.373 152 Q HA 0.144 4.485 4.340 0.002 0.000 0.255 152 Q C 0.147 176.279 176.000 0.219 0.000 0.980 152 Q CA 0.173 56.073 55.803 0.162 0.000 0.882 152 Q CB 1.187 30.021 28.738 0.161 0.000 1.249 152 Q HN 0.741 nan 8.270 nan 0.000 0.438 153 N N 0.610 119.409 118.700 0.164 0.000 2.220 153 N HA -0.067 4.674 4.740 0.002 0.000 0.182 153 N C -0.388 175.309 175.510 0.310 0.000 1.023 153 N CA 0.872 54.018 53.050 0.159 0.000 0.856 153 N CB 0.473 39.009 38.487 0.081 0.000 0.997 153 N HN 0.364 nan 8.380 nan 0.000 0.429 154 T N 1.746 116.441 114.554 0.235 0.000 2.771 154 T HA 0.269 4.620 4.350 0.002 0.000 0.291 154 T C -0.214 174.502 174.700 0.026 0.000 0.954 154 T CA -0.676 61.540 62.100 0.193 0.000 1.045 154 T CB 1.121 70.041 68.868 0.086 0.000 0.917 154 T HN 0.184 nan 8.240 nan 0.000 0.484 155 L N 3.556 124.667 121.223 -0.187 0.000 2.653 155 L HA 0.060 4.401 4.340 0.002 0.000 0.288 155 L C 0.203 176.834 176.870 -0.397 0.000 1.243 155 L CA 0.688 55.021 54.840 -0.844 0.000 0.906 155 L CB 0.258 41.842 42.059 -0.793 0.000 1.154 155 L HN 0.591 nan 8.230 nan 0.000 0.498 156 Q N 4.045 123.600 119.800 -0.409 0.000 2.257 156 Q HA 0.613 4.954 4.340 0.002 0.000 0.262 156 Q C -1.150 174.737 176.000 -0.189 0.000 0.997 156 Q CA -0.516 55.176 55.803 -0.185 0.000 0.873 156 Q CB 1.481 30.156 28.738 -0.105 0.000 1.312 156 Q HN 0.669 nan 8.270 nan 0.000 0.450 157 K N 0.160 120.540 120.400 -0.035 0.000 2.482 157 K HA 0.967 5.288 4.320 0.002 0.000 0.257 157 K C -1.753 174.961 176.600 0.190 0.000 0.969 157 K CA -1.155 55.149 56.287 0.027 0.000 0.842 157 K CB 1.933 34.556 32.500 0.206 0.000 1.359 157 K HN 0.500 nan 8.250 nan 0.000 0.441 158 A N 1.639 124.622 122.820 0.271 0.000 2.555 158 A HA 0.381 4.702 4.320 0.002 0.000 0.297 158 A C -1.768 175.812 177.584 -0.007 0.000 1.060 158 A CA -0.886 51.257 52.037 0.175 0.000 0.710 158 A CB 1.645 20.694 19.000 0.082 0.000 1.282 158 A HN 0.753 nan 8.150 nan 0.000 0.399 159 K N 2.924 123.062 120.400 -0.436 0.000 2.248 159 K HA 0.681 5.002 4.320 0.002 0.000 0.281 159 K C -1.126 175.238 176.600 -0.393 0.000 1.054 159 K CA -0.226 55.479 56.287 -0.970 0.000 0.903 159 K CB 0.324 31.876 32.500 -1.580 0.000 1.077 159 K HN 0.613 nan 8.250 nan 0.000 0.474 160 I N 6.561 126.904 120.570 -0.379 0.000 2.509 160 I HA 0.373 4.544 4.170 0.002 0.000 0.293 160 I C -2.119 173.733 176.117 -0.442 0.000 1.020 160 I CA -2.696 58.364 61.300 -0.400 0.000 1.088 160 I CB 1.997 39.847 38.000 -0.250 0.000 1.267 160 I HN 0.582 nan 8.210 nan 0.000 0.430 161 P HA 0.215 nan 4.420 nan 0.000 0.279 161 P C -0.940 176.196 177.300 -0.272 0.000 1.239 161 P CA -0.495 62.376 63.100 -0.382 0.000 0.789 161 P CB 1.358 32.809 31.700 -0.415 0.000 0.933 162 L N 3.610 124.730 121.223 -0.170 0.000 2.331 162 L HA 0.237 4.578 4.340 0.002 0.000 0.278 162 L C 0.503 177.315 176.870 -0.098 0.000 1.106 162 L CA -0.261 54.508 54.840 -0.120 0.000 0.824 162 L CB 1.045 43.072 42.059 -0.053 0.000 1.142 162 L HN 0.251 nan 8.230 nan 0.000 0.443 163 V N 0.539 120.404 119.914 -0.081 0.000 2.850 163 V HA 0.778 4.899 4.120 0.002 0.000 0.315 163 V C 0.318 176.383 176.094 -0.049 0.000 1.064 163 V CA -0.546 61.716 62.300 -0.063 0.000 0.979 163 V CB 1.475 33.264 31.823 -0.056 0.000 1.039 163 V HN 0.888 nan 8.190 nan 0.000 0.452 164 T N 0.522 115.048 114.554 -0.048 0.000 2.856 164 T HA 0.111 4.462 4.350 0.002 0.000 0.306 164 T C 0.963 175.638 174.700 -0.042 0.000 1.062 164 T CA 0.860 62.928 62.100 -0.052 0.000 1.083 164 T CB 0.225 69.062 68.868 -0.051 0.000 0.984 164 T HN 1.026 nan 8.240 nan 0.000 0.542 165 N N 0.628 119.290 118.700 -0.064 0.000 2.104 165 N HA -0.207 4.534 4.740 0.002 0.000 0.190 165 N C 1.840 177.348 175.510 -0.004 0.000 1.024 165 N CA 1.911 54.934 53.050 -0.045 0.000 0.853 165 N CB -0.249 38.166 38.487 -0.121 0.000 1.008 165 N HN 0.865 nan 8.380 nan 0.000 0.424 166 E N -0.135 120.056 120.200 -0.015 0.000 2.051 166 E HA -0.287 4.064 4.350 0.002 0.000 0.192 166 E C 1.712 178.319 176.600 0.011 0.000 0.991 166 E CA 1.297 57.701 56.400 0.006 0.000 0.799 166 E CB -0.198 29.500 29.700 -0.004 0.000 0.748 166 E HN 0.437 nan 8.360 nan 0.000 0.449 167 E N 0.699 120.897 120.200 -0.004 0.000 2.051 167 E HA -0.195 4.156 4.350 0.002 0.000 0.192 167 E C 2.099 178.701 176.600 0.003 0.000 0.991 167 E CA 1.544 57.940 56.400 -0.008 0.000 0.799 167 E CB -0.973 28.714 29.700 -0.022 0.000 0.748 167 E HN 0.366 nan 8.360 nan 0.000 0.449 168 c N 0.450 119.061 118.600 0.019 0.000 2.398 168 c HA -0.164 4.407 4.570 0.002 0.000 0.276 168 c C 2.733 176.897 174.090 0.122 0.000 1.222 168 c CA 1.688 58.054 56.329 0.062 0.000 1.746 168 c CB -1.142 41.412 42.510 0.074 0.000 2.039 168 c HN 0.602 nan 8.230 nan 0.000 0.470 169 Q N 0.945 120.811 119.800 0.110 0.000 2.135 169 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 169 Q C 2.171 178.236 176.000 0.109 0.000 0.981 169 Q CA 1.948 57.834 55.803 0.138 0.000 0.856 169 Q CB -0.353 28.448 28.738 0.104 0.000 0.902 169 Q HN 0.691 nan 8.270 nan 0.000 0.425 170 K N -0.666 119.765 120.400 0.053 0.000 2.057 170 K HA -0.130 4.191 4.320 0.002 0.000 0.207 170 K C 2.128 178.723 176.600 -0.008 0.000 1.049 170 K CA 1.294 57.594 56.287 0.023 0.000 0.931 170 K CB -0.047 32.453 32.500 0.001 0.000 0.714 170 K HN 0.005 nan 8.250 nan 0.000 0.440 171 R N -0.289 120.173 120.500 -0.064 0.000 2.120 171 R HA -0.022 4.319 4.340 0.002 0.000 0.234 171 R C 0.168 176.278 176.300 -0.317 0.000 1.123 171 R CA 1.286 57.243 56.100 -0.238 0.000 0.975 171 R CB -0.182 29.892 30.300 -0.378 0.000 0.866 171 R HN 0.199 nan 8.270 nan 0.000 0.446 172 Y N -1.470 118.895 120.300 0.109 0.000 2.393 172 Y HA 0.318 4.870 4.550 0.002 0.000 0.341 172 Y C 1.484 177.494 175.900 0.183 0.000 0.988 172 Y CA -0.823 57.397 58.100 0.200 0.000 1.078 172 Y CB 2.010 40.625 38.460 0.258 0.000 1.203 172 Y HN 0.175 nan 8.280 nan 0.000 0.453 173 G N 1.851 110.705 108.800 0.091 0.000 2.374 173 G HA2 -0.296 3.665 3.960 0.002 0.000 0.322 173 G HA3 -0.296 3.665 3.960 0.002 0.000 0.322 173 G C 0.036 174.713 174.900 -0.370 0.000 0.986 173 G CA 1.144 46.171 45.100 -0.120 0.000 0.712 173 G HN 0.729 nan 8.290 nan 0.000 0.525 174 H N -1.554 117.592 119.070 0.127 0.000 2.928 174 H HA 0.432 4.989 4.556 0.001 0.000 0.371 174 H C -0.467 174.927 175.328 0.110 0.000 1.186 174 H CA -0.890 55.213 56.048 0.092 0.000 1.134 174 H CB 1.640 31.465 29.762 0.104 0.000 1.824 174 H HN 0.109 nan 8.280 nan 0.000 0.554 175 K N 2.463 122.988 120.400 0.208 0.000 2.264 175 K HA 0.236 4.557 4.320 0.002 0.000 0.277 175 K C -0.756 175.951 176.600 0.177 0.000 1.067 175 K CA -0.561 55.817 56.287 0.151 0.000 0.900 175 K CB 0.223 32.778 32.500 0.092 0.000 1.124 175 K HN 0.324 nan 8.250 nan 0.000 0.469 176 I N 5.471 126.148 120.570 0.178 0.000 2.287 176 I HA 0.043 4.214 4.170 0.002 0.000 0.290 176 I C 0.965 177.166 176.117 0.139 0.000 1.069 176 I CA -0.241 61.157 61.300 0.163 0.000 1.237 176 I CB 0.211 38.307 38.000 0.160 0.000 1.418 176 I HN 0.696 nan 8.210 nan 0.000 0.481 177 T N 1.966 116.591 114.554 0.118 0.000 2.824 177 T HA 0.282 4.633 4.350 0.002 0.000 0.277 177 T C 1.333 176.145 174.700 0.186 0.000 0.975 177 T CA -0.166 62.009 62.100 0.126 0.000 0.966 177 T CB 0.769 69.652 68.868 0.026 0.000 1.054 177 T HN 0.586 nan 8.240 nan 0.000 0.533 178 H N -0.218 118.835 119.070 -0.029 0.000 2.521 178 H HA 0.040 4.597 4.556 0.001 0.000 0.286 178 H C 1.693 176.984 175.328 -0.063 0.000 1.034 178 H CA 0.449 56.474 56.048 -0.038 0.000 1.278 178 H CB 0.228 29.965 29.762 -0.043 0.000 1.386 178 H HN 0.490 nan 8.280 nan 0.000 0.567 179 K N 0.601 121.015 120.400 0.023 0.000 2.525 179 K HA 0.050 4.371 4.320 0.002 0.000 0.192 179 K C 0.338 176.952 176.600 0.023 0.000 1.029 179 K CA 0.537 56.786 56.287 -0.065 0.000 1.029 179 K CB 0.292 32.658 32.500 -0.223 0.000 0.814 179 K HN 0.324 nan 8.250 nan 0.000 0.503 180 M N 0.624 120.246 119.600 0.038 0.000 2.598 180 M HA 0.467 4.948 4.480 0.002 0.000 0.317 180 M C -0.665 175.654 176.300 0.031 0.000 1.179 180 M CA -0.695 54.628 55.300 0.039 0.000 0.936 180 M CB 2.650 35.268 32.600 0.030 0.000 1.713 180 M HN -0.112 nan 8.290 nan 0.000 0.460 181 I N 1.042 121.635 120.570 0.039 0.000 2.619 181 I HA 0.605 4.776 4.170 0.002 0.000 0.292 181 I C -1.562 174.594 176.117 0.065 0.000 1.100 181 I CA -0.501 60.818 61.300 0.032 0.000 1.043 181 I CB 1.435 39.451 38.000 0.028 0.000 1.239 181 I HN 0.816 nan 8.210 nan 0.000 0.420 182 c N 5.850 124.468 118.600 0.030 0.000 2.493 182 c HA 0.981 5.552 4.570 0.002 0.000 0.326 182 c C 0.143 174.245 174.090 0.021 0.000 1.200 182 c CA -0.484 55.880 56.329 0.059 0.000 1.739 182 c CB 0.764 43.287 42.510 0.021 0.000 2.300 182 c HN 0.843 nan 8.230 nan 0.000 0.500 183 A N 1.047 123.910 122.820 0.073 0.000 2.486 183 A HA 0.768 5.089 4.320 0.002 0.000 0.300 183 A C -1.769 175.798 177.584 -0.029 0.000 1.048 183 A CA -0.378 51.630 52.037 -0.049 0.000 0.696 183 A CB 0.675 19.567 19.000 -0.181 0.000 1.278 183 A HN 0.765 nan 8.150 nan 0.000 0.405 184 Y N 1.236 121.519 120.300 -0.027 0.000 2.320 184 Y HA 0.409 4.959 4.550 0.001 0.000 0.334 184 Y C 1.652 177.534 175.900 -0.030 0.000 1.055 184 Y CA -0.176 57.904 58.100 -0.033 0.000 1.143 184 Y CB 1.641 40.081 38.460 -0.033 0.000 1.193 184 Y HN 0.997 nan 8.280 nan 0.000 0.477 185 R N 2.075 122.644 120.500 0.116 0.000 2.159 185 R HA -0.242 4.099 4.340 0.002 0.000 0.249 185 R C 1.390 177.719 176.300 0.049 0.000 1.136 185 R CA 2.511 58.642 56.100 0.050 0.000 0.951 185 R CB -0.169 30.154 30.300 0.037 0.000 0.876 185 R HN 0.782 nan 8.270 nan 0.000 0.440 186 E N 0.151 120.391 120.200 0.066 0.000 2.494 186 E HA 0.119 4.470 4.350 0.002 0.000 0.193 186 E C 0.513 177.137 176.600 0.041 0.000 1.074 186 E CA 0.625 57.045 56.400 0.033 0.000 0.867 186 E CB -0.483 29.221 29.700 0.006 0.000 0.924 186 E HN 0.510 nan 8.360 nan 0.000 0.502 187 G N 2.131 110.982 108.800 0.085 0.000 2.825 187 G HA2 -0.295 3.666 3.960 0.002 0.000 0.686 187 G HA3 -0.295 3.666 3.960 0.002 0.000 0.686 187 G C -0.646 174.302 174.900 0.080 0.000 1.362 187 G CA -0.072 45.081 45.100 0.089 0.000 0.975 187 G HN 0.264 nan 8.290 nan 0.000 0.594 188 K N 0.381 120.863 120.400 0.136 0.000 6.613 188 K HA -0.029 4.292 4.320 0.002 0.000 0.610 188 K C -0.109 176.571 176.600 0.133 0.000 2.531 188 K CA 1.808 58.183 56.287 0.147 0.000 1.926 188 K CB 0.010 32.647 32.500 0.229 0.000 1.900 188 K HN 1.159 nan 8.250 nan 0.000 0.273 189 D N -0.911 119.546 120.400 0.096 0.000 2.926 189 D HA 0.462 5.103 4.640 0.002 0.000 0.272 189 D C -1.590 174.754 176.300 0.073 0.000 1.172 189 D CA 0.230 54.281 54.000 0.085 0.000 0.731 189 D CB 0.984 41.828 40.800 0.073 0.000 1.282 189 D HN 0.523 nan 8.370 nan 0.000 0.430 190 A N 0.147 123.008 122.820 0.070 0.000 2.313 190 A HA 0.707 5.028 4.320 0.002 0.000 0.261 190 A C 0.125 177.723 177.584 0.023 0.000 1.090 190 A CA -0.070 51.995 52.037 0.047 0.000 0.807 190 A CB 0.674 19.692 19.000 0.030 0.000 1.055 190 A HN 0.676 nan 8.150 nan 0.000 0.492 191 c N -0.473 118.141 118.600 0.022 0.000 3.316 191 c HA 0.500 5.071 4.570 0.002 0.000 0.360 191 c C -0.889 173.163 174.090 -0.063 0.000 1.560 191 c CA -0.998 55.333 56.329 0.004 0.000 1.229 191 c CB 1.109 43.655 42.510 0.061 0.000 1.823 191 c HN 0.869 nan 8.230 nan 0.000 0.440 192 K N 1.399 121.683 120.400 -0.192 0.000 2.440 192 K HA 0.309 4.630 4.320 0.002 0.000 0.275 192 K C 0.914 177.313 176.600 -0.335 0.000 1.082 192 K CA 1.356 57.422 56.287 -0.369 0.000 1.135 192 K CB -0.531 31.519 32.500 -0.750 0.000 0.864 192 K HN 1.369 nan 8.250 nan 0.000 0.479 193 G N 3.168 111.919 108.800 -0.081 0.000 2.211 193 G HA2 -0.177 3.783 3.960 0.002 0.000 0.201 193 G HA3 -0.177 3.783 3.960 0.002 0.000 0.201 193 G C 0.345 175.404 174.900 0.264 0.000 0.997 193 G CA -0.089 45.090 45.100 0.132 0.000 0.652 193 G HN 0.604 nan 8.290 nan 0.000 0.500 194 D N 0.798 121.285 120.400 0.144 0.000 2.367 194 D HA 0.222 4.863 4.640 0.002 0.000 0.207 194 D C 1.302 177.689 176.300 0.144 0.000 1.034 194 D CA 0.498 54.589 54.000 0.152 0.000 0.861 194 D CB 0.290 41.139 40.800 0.082 0.000 0.943 194 D HN 0.288 nan 8.370 nan 0.000 0.515 195 S N -0.291 115.490 115.700 0.134 0.000 2.599 195 S HA 0.207 4.678 4.470 0.002 0.000 0.303 195 S C 1.573 176.238 174.600 0.108 0.000 1.267 195 S CA 1.101 59.392 58.200 0.153 0.000 1.055 195 S CB 0.566 63.922 63.200 0.259 0.000 0.790 195 S HN 0.514 nan 8.310 nan 0.000 0.500 196 G N 2.347 111.202 108.800 0.091 0.000 2.234 196 G HA2 -0.235 3.726 3.960 0.002 0.000 0.260 196 G HA3 -0.235 3.726 3.960 0.002 0.000 0.260 196 G C 0.586 175.560 174.900 0.123 0.000 0.987 196 G CA 0.384 45.526 45.100 0.070 0.000 0.625 196 G HN 1.139 nan 8.290 nan 0.000 0.532 197 G N -0.563 108.322 108.800 0.142 0.000 2.479 197 G HA2 0.625 4.586 3.960 0.002 0.000 0.275 197 G HA3 0.625 4.586 3.960 0.002 0.000 0.275 197 G C 0.302 175.290 174.900 0.146 0.000 1.421 197 G CA 1.210 46.396 45.100 0.143 0.000 1.059 197 G HN 1.560 nan 8.290 nan 0.000 0.535 202 V N 1.279 121.109 119.914 -0.139 0.000 3.088 202 V HA -0.254 3.867 4.120 0.002 0.000 0.230 202 V C 0.128 175.995 176.094 -0.378 0.000 2.012 202 V CA 1.356 63.545 62.300 -0.184 0.000 1.797 202 V CB 0.153 31.908 31.823 -0.113 0.000 0.893 202 V HN 0.597 nan 8.190 nan 0.000 0.489 203 W N 4.186 125.267 121.300 -0.365 0.000 2.376 203 W HA 0.595 5.255 4.660 0.001 0.000 0.322 203 W C 0.543 176.583 176.519 -0.799 0.000 1.160 203 W CA -0.274 56.821 57.345 -0.417 0.000 1.218 203 W CB 0.542 29.716 29.460 -0.476 0.000 1.205 203 W HN 0.620 nan 8.180 nan 0.000 0.559 210 V N 0.744 120.590 119.914 -0.114 0.000 2.535 210 V HA 0.718 4.839 4.120 0.002 0.000 0.246 210 V C 0.860 176.922 176.094 -0.053 0.000 1.045 210 V CA 1.367 63.580 62.300 -0.146 0.000 1.058 210 V CB -0.155 31.439 31.823 -0.382 0.000 0.689 210 V HN 0.742 nan 8.190 nan 0.000 0.461 211 G N -0.619 108.148 108.800 -0.056 0.000 2.642 211 G HA2 0.741 4.702 3.960 0.002 0.000 0.293 211 G HA3 0.741 4.702 3.960 0.002 0.000 0.293 211 G C -1.526 173.459 174.900 0.142 0.000 1.341 211 G CA -0.912 44.210 45.100 0.037 0.000 0.916 211 G HN 0.229 nan 8.290 nan 0.000 0.474 212 I N 0.799 121.514 120.570 0.242 0.000 2.447 212 I HA 0.231 4.402 4.170 0.002 0.000 0.287 212 I C 0.185 176.441 176.117 0.233 0.000 1.023 212 I CA -0.594 60.830 61.300 0.207 0.000 1.083 212 I CB 2.299 40.370 38.000 0.117 0.000 1.245 212 I HN 0.289 nan 8.210 nan 0.000 0.434 213 T N 3.878 118.556 114.554 0.206 0.000 2.822 213 T HA -0.008 4.343 4.350 0.002 0.000 0.288 213 T C 0.786 175.463 174.700 -0.038 0.000 0.991 213 T CA 0.600 62.669 62.100 -0.052 0.000 1.176 213 T CB 0.740 69.626 68.868 0.029 0.000 0.951 213 T HN 0.779 nan 8.240 nan 0.000 0.526 214 S N 3.407 118.988 115.700 -0.199 0.000 3.334 214 S HA 0.445 4.916 4.470 0.002 0.000 0.224 214 S C -0.632 173.979 174.600 0.018 0.000 0.959 214 S CA -0.413 57.792 58.200 0.009 0.000 0.815 214 S CB 0.449 63.679 63.200 0.050 0.000 0.861 214 S HN 0.858 nan 8.310 nan 0.000 0.596 215 W N -0.077 121.044 121.300 -0.299 0.000 2.923 215 W HA 0.643 5.304 4.660 0.001 0.000 0.373 215 W C -0.545 175.811 176.519 -0.272 0.000 1.205 215 W CA -0.538 56.636 57.345 -0.283 0.000 1.180 215 W CB 0.362 29.646 29.460 -0.294 0.000 1.477 215 W HN 0.625 nan 8.180 nan 0.000 0.581 216 G N 0.073 108.977 108.800 0.173 0.000 2.387 216 G HA2 0.282 4.243 3.960 0.002 0.000 0.294 216 G HA3 0.282 4.243 3.960 0.002 0.000 0.294 216 G C -2.101 172.919 174.900 0.201 0.000 1.509 216 G CA -0.995 44.145 45.100 0.065 0.000 0.806 216 G HN 0.640 nan 8.290 nan 0.000 0.546 217 E N 0.663 121.022 120.200 0.266 0.000 2.003 217 E HA 0.459 4.810 4.350 0.002 0.000 0.279 217 E C 1.137 177.826 176.600 0.150 0.000 1.132 217 E CA 0.895 57.436 56.400 0.234 0.000 0.888 217 E CB -0.110 29.793 29.700 0.338 0.000 1.056 217 E HN 1.680 nan 8.360 nan 0.000 0.399 218 G N 3.083 111.946 108.800 0.105 0.000 2.552 218 G HA2 -0.290 3.671 3.960 0.002 0.000 0.265 218 G HA3 -0.290 3.671 3.960 0.002 0.000 0.265 218 G C -0.583 174.359 174.900 0.071 0.000 1.234 218 G CA -0.138 45.011 45.100 0.081 0.000 0.944 218 G HN 0.685 nan 8.290 nan 0.000 0.568 219 c N -0.201 118.440 118.600 0.069 0.000 2.535 219 c HA 0.818 5.389 4.570 0.002 0.000 0.319 219 c C 1.155 175.284 174.090 0.065 0.000 1.171 219 c CA 0.732 57.099 56.329 0.063 0.000 1.394 219 c CB 0.551 43.103 42.510 0.069 0.000 1.990 219 c HN 2.659 nan 8.230 nan 0.000 0.466 220 A N 2.474 125.332 122.820 0.063 0.000 2.771 220 A HA -0.242 4.079 4.320 0.002 0.000 0.294 220 A C 0.355 177.974 177.584 0.058 0.000 1.500 220 A CA 1.226 53.304 52.037 0.067 0.000 0.829 220 A CB -1.736 17.306 19.000 0.070 0.000 0.998 220 A HN 0.905 nan 8.150 nan 0.000 0.526 221 Q N -0.931 118.901 119.800 0.054 0.000 2.312 221 Q HA 0.348 4.689 4.340 0.002 0.000 0.236 221 Q C 0.755 176.771 176.000 0.027 0.000 0.965 221 Q CA -0.658 55.170 55.803 0.041 0.000 0.894 221 Q CB 0.690 29.455 28.738 0.046 0.000 1.225 221 Q HN 0.602 nan 8.270 nan 0.000 0.478 222 R N 1.226 121.737 120.500 0.017 0.000 2.640 222 R HA -0.130 4.211 4.340 0.002 0.000 0.270 222 R C -0.469 175.819 176.300 -0.019 0.000 1.024 222 R CA 0.566 56.670 56.100 0.006 0.000 1.085 222 R CB 0.217 30.519 30.300 0.003 0.000 0.963 222 R HN 0.710 nan 8.270 nan 0.000 0.426 223 E N 1.825 122.008 120.200 -0.028 0.000 2.365 223 E HA -0.295 4.056 4.350 0.002 0.000 0.237 223 E C -0.800 175.706 176.600 -0.156 0.000 1.238 223 E CA 0.929 57.285 56.400 -0.073 0.000 0.718 223 E CB -0.731 28.928 29.700 -0.068 0.000 1.218 223 E HN 0.525 nan 8.360 nan 0.000 0.387 224 R N -0.318 120.103 120.500 -0.131 0.000 2.850 224 R HA 0.214 4.555 4.340 0.002 0.000 0.266 224 R C -2.741 173.541 176.300 -0.031 0.000 1.782 224 R CA -1.640 54.335 56.100 -0.210 0.000 1.310 224 R CB 1.265 31.507 30.300 -0.098 0.000 1.337 224 R HN -0.072 nan 8.270 nan 0.000 0.546 225 P HA 0.033 nan 4.420 nan 0.000 0.269 225 P C 0.358 177.697 177.300 0.065 0.000 1.215 225 P CA -0.122 63.003 63.100 0.042 0.000 0.780 225 P CB 0.757 32.472 31.700 0.026 0.000 0.898 226 G N 0.940 109.757 108.800 0.028 0.000 2.544 226 G HA2 0.399 4.360 3.960 0.002 0.000 0.242 226 G HA3 0.399 4.360 3.960 0.002 0.000 0.242 226 G C -0.749 173.983 174.900 -0.281 0.000 1.247 226 G CA -0.264 44.756 45.100 -0.134 0.000 0.840 226 G HN 0.363 nan 8.290 nan 0.000 0.578 227 V N 1.662 121.128 119.914 -0.747 0.000 2.513 227 V HA 0.527 4.648 4.120 0.002 0.000 0.299 227 V C -0.929 174.637 176.094 -0.881 0.000 1.035 227 V CA -0.596 61.204 62.300 -0.834 0.000 0.889 227 V CB 1.172 31.994 31.823 -1.669 0.000 0.988 227 V HN 0.643 nan 8.190 nan 0.000 0.440 228 Y N 0.421 120.544 120.300 -0.295 0.000 2.570 228 Y HA 0.525 5.076 4.550 0.001 0.000 0.345 228 Y C 0.649 176.507 175.900 -0.070 0.000 1.014 228 Y CA -1.085 56.931 58.100 -0.142 0.000 1.063 228 Y CB 1.641 40.049 38.460 -0.087 0.000 1.272 228 Y HN 0.484 nan 8.280 nan 0.000 0.477 229 T N 1.853 116.491 114.554 0.139 0.000 2.814 229 T HA 0.036 4.387 4.350 0.002 0.000 0.297 229 T C 0.093 174.893 174.700 0.167 0.000 0.956 229 T CA -0.450 61.725 62.100 0.125 0.000 1.123 229 T CB -0.130 68.774 68.868 0.060 0.000 0.902 229 T HN 0.361 nan 8.240 nan 0.000 0.528 230 N N 3.777 122.583 118.700 0.176 0.000 2.466 230 N HA 0.033 4.774 4.740 0.002 0.000 0.263 230 N C 1.293 176.930 175.510 0.210 0.000 1.178 230 N CA -0.235 52.899 53.050 0.140 0.000 0.983 230 N CB 0.080 38.611 38.487 0.074 0.000 1.331 230 N HN 0.350 nan 8.380 nan 0.000 0.500 231 V N 3.300 123.331 119.914 0.195 0.000 2.317 231 V HA -0.308 3.813 4.120 0.002 0.000 0.251 231 V C 2.260 178.480 176.094 0.209 0.000 1.065 231 V CA 1.651 64.093 62.300 0.237 0.000 1.049 231 V CB -0.506 31.404 31.823 0.144 0.000 0.651 231 V HN 0.525 nan 8.190 nan 0.000 0.450 232 V N -0.221 119.766 119.914 0.122 0.000 2.370 232 V HA -0.271 3.850 4.120 0.002 0.000 0.252 232 V C 2.413 178.526 176.094 0.031 0.000 1.068 232 V CA 1.985 64.335 62.300 0.085 0.000 1.061 232 V CB -0.791 31.073 31.823 0.068 0.000 0.656 232 V HN 0.574 nan 8.190 nan 0.000 0.455 233 E N -0.895 119.263 120.200 -0.070 0.000 2.463 233 E HA -0.135 4.216 4.350 0.002 0.000 0.201 233 E C 1.022 177.338 176.600 -0.474 0.000 1.045 233 E CA 1.011 57.219 56.400 -0.320 0.000 0.872 233 E CB -0.105 29.266 29.700 -0.549 0.000 0.797 233 E HN 0.859 nan 8.360 nan 0.000 0.538 234 Y N -1.670 118.693 120.300 0.105 0.000 2.707 234 Y HA 0.121 4.672 4.550 0.001 0.000 0.249 234 Y C 1.738 177.792 175.900 0.257 0.000 1.166 234 Y CA -0.250 57.964 58.100 0.191 0.000 1.184 234 Y CB 0.307 38.860 38.460 0.155 0.000 1.240 234 Y HN -0.197 nan 8.280 nan 0.000 0.547 235 V N 0.103 120.173 119.914 0.259 0.000 2.332 235 V HA -0.291 3.830 4.120 0.002 0.000 0.248 235 V C 1.623 177.821 176.094 0.173 0.000 1.055 235 V CA 2.339 64.755 62.300 0.193 0.000 1.038 235 V CB -0.167 31.727 31.823 0.118 0.000 0.651 235 V HN 0.363 nan 8.190 nan 0.000 0.450 236 D N -1.595 118.909 120.400 0.173 0.000 2.178 236 D HA -0.178 4.463 4.640 0.002 0.000 0.202 236 D C 1.677 178.083 176.300 0.177 0.000 0.974 236 D CA 1.017 55.098 54.000 0.135 0.000 0.841 236 D CB -0.242 40.628 40.800 0.117 0.000 0.953 236 D HN 0.678 nan 8.370 nan 0.000 0.478 237 W N 1.560 122.926 121.300 0.110 0.000 2.381 237 W HA -0.068 4.593 4.660 0.002 0.000 0.301 237 W C 1.988 178.540 176.519 0.054 0.000 1.205 237 W CA 1.033 58.450 57.345 0.120 0.000 1.285 237 W CB -0.367 29.257 29.460 0.273 0.000 1.133 237 W HN -0.152 nan 8.180 nan 0.000 0.521 238 I N 0.488 121.165 120.570 0.178 0.000 2.127 238 I HA -0.373 3.798 4.170 0.002 0.000 0.241 238 I C 2.446 178.393 176.117 -0.284 0.000 1.075 238 I CA 1.644 62.878 61.300 -0.110 0.000 1.334 238 I CB -0.927 37.132 38.000 0.098 0.000 1.040 238 I HN -0.003 nan 8.210 nan 0.000 0.405 239 L N 0.024 121.157 121.223 -0.149 0.000 2.079 239 L HA -0.213 4.128 4.340 0.002 0.000 0.210 239 L C 2.689 179.417 176.870 -0.236 0.000 1.081 239 L CA 1.204 55.938 54.840 -0.178 0.000 0.752 239 L CB -0.688 41.323 42.059 -0.079 0.000 0.896 239 L HN 0.309 nan 8.230 nan 0.000 0.433 240 E N 0.573 120.641 120.200 -0.220 0.000 2.028 240 E HA -0.188 4.163 4.350 0.002 0.000 0.191 240 E C 2.114 178.510 176.600 -0.341 0.000 0.988 240 E CA 1.104 57.370 56.400 -0.224 0.000 0.799 240 E CB 0.118 29.719 29.700 -0.166 0.000 0.755 240 E HN 0.256 nan 8.360 nan 0.000 0.447 241 K N -0.084 119.990 120.400 -0.543 0.000 2.280 241 K HA -0.070 4.251 4.320 0.002 0.000 0.202 241 K C 1.972 178.150 176.600 -0.704 0.000 1.047 241 K CA 1.475 57.392 56.287 -0.617 0.000 0.942 241 K CB -0.353 31.585 32.500 -0.937 0.000 0.739 241 K HN 0.298 nan 8.250 nan 0.000 0.457 242 T N -1.825 112.232 114.554 -0.828 0.000 3.044 242 T HA 0.016 4.367 4.350 0.002 0.000 0.260 242 T C 0.747 175.094 174.700 -0.588 0.000 1.019 242 T CA -0.554 60.788 62.100 -1.263 0.000 0.921 242 T CB 0.003 67.925 68.868 -1.575 0.000 1.053 242 T HN 0.253 nan 8.240 nan 0.000 0.533 243 Q N 1.614 121.211 119.800 -0.338 0.000 2.333 243 Q HA 0.450 4.790 4.340 0.002 0.000 0.299 243 Q C 0.564 176.527 176.000 -0.061 0.000 1.067 243 Q CA -0.206 55.500 55.803 -0.162 0.000 0.943 243 Q CB 0.373 29.037 28.738 -0.123 0.000 1.233 243 Q HN 0.370 nan 8.270 nan 0.000 0.401 244 A N 0.000 122.811 122.820 -0.015 0.000 2.254 244 A HA 0.000 4.321 4.320 0.002 0.000 0.244 244 A CA 0.000 52.057 52.037 0.034 0.000 0.836 244 A CB 0.000 19.015 19.000 0.026 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486