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 3g01_1_B DATA FIRST_RESID 21 DATA SEQUENCE IIGGNEISPH SRPYMAYYEF LKVGGKKMFc GGFLVRDKFV LTAAHcKGRS DATA SEQUENCE MTVTLGAHNI KAKEETQQII PVAKAIPHPD YNPDDRSNDI MLLKLVRNAK DATA SEQUENCE RTRAVRPLNL PRRNAHVKPG DEcYVAGWGK VXXXXXXXKT LHEVKLTVQK DATA SEQUENCE DQVcESQFQS SYNRANEIcV GDXXXXXXXX XGDSGGPLVc KRAAAGIVSY DATA SEQUENCE GQXXGSAPQV FTRVLSFVSW IKKTMKH 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 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.144 176.117 0.046 0.000 1.063 21 I CA 0.000 61.348 61.300 0.080 0.000 1.566 21 I CB 0.000 38.058 38.000 0.097 0.000 1.214 22 I N 2.832 123.433 120.570 0.053 0.000 2.371 22 I HA 0.849 5.018 4.170 -0.002 0.000 0.290 22 I C 1.695 177.839 176.117 0.046 0.000 1.028 22 I CA 0.591 61.914 61.300 0.040 0.000 1.345 22 I CB 0.535 38.559 38.000 0.040 0.000 1.407 22 I HN 2.066 nan 8.210 nan 0.000 0.501 23 G N 3.686 112.510 108.800 0.041 0.000 2.256 23 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.272 23 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.272 23 G C 0.264 175.204 174.900 0.065 0.000 1.076 23 G CA -0.024 45.104 45.100 0.047 0.000 0.882 23 G HN 1.483 nan 8.290 nan 0.000 0.497 24 G N -1.465 107.390 108.800 0.092 0.000 2.533 24 G HA2 0.895 4.854 3.960 -0.002 0.000 0.304 24 G HA3 0.895 4.854 3.960 -0.002 0.000 0.304 24 G C -0.382 174.625 174.900 0.180 0.000 1.263 24 G CA 0.485 45.663 45.100 0.130 0.000 0.964 24 G HN 1.213 nan 8.290 nan 0.000 0.479 25 N N -0.323 118.461 118.700 0.141 0.000 2.495 25 N HA 0.534 5.273 4.740 -0.002 0.000 0.280 25 N C 0.142 175.640 175.510 -0.019 0.000 1.168 25 N CA -0.325 52.781 53.050 0.092 0.000 0.978 25 N CB 1.146 39.661 38.487 0.047 0.000 1.191 25 N HN 0.823 nan 8.380 nan 0.000 0.497 26 E N 0.276 120.353 120.200 -0.205 0.000 2.344 26 E HA 0.297 4.646 4.350 -0.002 0.000 0.270 26 E C 0.589 177.067 176.600 -0.203 0.000 1.021 26 E CA -0.352 55.746 56.400 -0.503 0.000 0.887 26 E CB 0.340 29.784 29.700 -0.426 0.000 0.997 26 E HN 0.680 nan 8.360 nan 0.000 0.429 27 I N 1.484 121.958 120.570 -0.160 0.000 2.882 27 I HA 0.218 4.387 4.170 -0.002 0.000 0.286 27 I C 0.302 176.337 176.117 -0.136 0.000 1.139 27 I CA -0.742 60.493 61.300 -0.109 0.000 1.379 27 I CB 1.038 38.968 38.000 -0.117 0.000 1.410 27 I HN 0.528 nan 8.210 nan 0.000 0.594 28 S N 5.684 121.282 115.700 -0.170 0.000 2.544 28 S HA 0.233 4.702 4.470 -0.002 0.000 0.290 28 S C -2.213 172.162 174.600 -0.376 0.000 1.276 28 S CA -0.215 57.846 58.200 -0.233 0.000 1.075 28 S CB -0.492 62.614 63.200 -0.156 0.000 0.849 28 S HN 0.820 nan 8.310 nan 0.000 0.494 29 P HA 0.011 nan 4.420 nan 0.000 0.264 29 P C 0.155 177.121 177.300 -0.556 0.000 1.183 29 P CA 0.408 62.910 63.100 -0.997 0.000 0.763 29 P CB 0.103 31.150 31.700 -1.088 0.000 0.807 30 H N -0.030 118.950 119.070 -0.151 0.000 2.958 30 H HA -0.145 4.410 4.556 -0.002 0.000 0.274 30 H C 0.935 176.194 175.328 -0.114 0.000 1.184 30 H CA 1.217 57.209 56.048 -0.094 0.000 1.143 30 H CB -2.237 27.487 29.762 -0.063 0.000 1.297 30 H HN 0.544 nan 8.280 nan 0.000 0.356 31 S N -0.275 115.368 115.700 -0.094 0.000 2.603 31 S HA 0.135 4.603 4.470 -0.002 0.000 0.220 31 S C 1.007 175.521 174.600 -0.144 0.000 0.967 31 S CA -0.065 58.077 58.200 -0.097 0.000 0.920 31 S CB 0.401 63.530 63.200 -0.119 0.000 0.773 31 S HN 0.416 nan 8.310 nan 0.000 0.529 32 R N 1.486 121.842 120.500 -0.240 0.000 2.681 32 R HA 0.279 4.618 4.340 -0.002 0.000 0.277 32 R C -2.445 173.446 176.300 -0.681 0.000 1.563 32 R CA -1.465 54.283 56.100 -0.588 0.000 1.673 32 R CB 1.004 30.946 30.300 -0.596 0.000 1.258 32 R HN 0.252 nan 8.270 nan 0.000 0.650 33 P HA -0.150 nan 4.420 nan 0.000 0.236 33 P C 0.304 177.605 177.300 0.001 0.000 1.172 33 P CA 1.005 64.059 63.100 -0.076 0.000 0.759 33 P CB 0.042 31.758 31.700 0.028 0.000 0.843 34 Y N -3.713 116.677 120.300 0.150 0.000 2.478 34 Y HA 0.336 4.885 4.550 -0.002 0.000 0.261 34 Y C 1.147 177.204 175.900 0.262 0.000 1.127 34 Y CA -0.951 57.265 58.100 0.194 0.000 1.288 34 Y CB -1.079 37.492 38.460 0.185 0.000 1.084 34 Y HN -0.271 nan 8.280 nan 0.000 0.530 35 M N 2.106 121.775 119.600 0.116 0.000 2.249 35 M HA 0.339 4.817 4.480 -0.002 0.000 0.340 35 M C -0.025 176.560 176.300 0.475 0.000 1.166 35 M CA -0.278 55.217 55.300 0.326 0.000 1.115 35 M CB 0.287 32.951 32.600 0.106 0.000 1.606 35 M HN 0.405 nan 8.290 nan 0.000 0.448 36 A N 4.231 127.393 122.820 0.572 0.000 2.343 36 A HA 0.518 4.837 4.320 -0.002 0.000 0.316 36 A C -1.541 176.373 177.584 0.550 0.000 1.104 36 A CA -0.610 51.714 52.037 0.478 0.000 0.768 36 A CB 0.820 20.014 19.000 0.323 0.000 1.213 36 A HN 0.721 nan 8.150 nan 0.000 0.456 37 Y N 2.611 122.972 120.300 0.102 0.000 2.477 37 Y HA 0.423 4.972 4.550 -0.002 0.000 0.349 37 Y C -0.683 175.267 175.900 0.083 0.000 0.977 37 Y CA -0.190 57.781 58.100 -0.216 0.000 1.214 37 Y CB 0.449 38.421 38.460 -0.814 0.000 1.124 37 Y HN 0.622 nan 8.280 nan 0.000 0.521 38 Y N 6.471 126.696 120.300 -0.126 0.000 2.369 38 Y HA 0.410 4.958 4.550 -0.002 0.000 0.337 38 Y C -0.625 175.261 175.900 -0.023 0.000 0.961 38 Y CA -0.709 57.398 58.100 0.011 0.000 1.186 38 Y CB 0.572 39.093 38.460 0.102 0.000 1.139 38 Y HN 0.626 nan 8.280 nan 0.000 0.494 39 E N 6.983 127.173 120.200 -0.017 0.000 2.179 39 E HA 0.438 4.787 4.350 -0.002 0.000 0.275 39 E C -1.567 174.982 176.600 -0.084 0.000 0.945 39 E CA -0.795 55.485 56.400 -0.200 0.000 0.792 39 E CB 1.298 30.981 29.700 -0.027 0.000 1.125 39 E HN 0.626 nan 8.360 nan 0.000 0.397 40 F N 1.201 120.992 119.950 -0.266 0.000 2.686 40 F HA 0.530 5.056 4.527 -0.002 0.000 0.311 40 F C -1.786 173.949 175.800 -0.110 0.000 1.128 40 F CA -1.306 56.588 58.000 -0.178 0.000 0.946 40 F CB 0.873 39.717 39.000 -0.260 0.000 1.336 40 F HN 0.142 nan 8.300 nan 0.000 0.457 41 L N 2.154 123.458 121.223 0.134 0.000 2.296 41 L HA 0.714 5.053 4.340 -0.002 0.000 0.286 41 L C 0.329 177.281 176.870 0.138 0.000 1.023 41 L CA -0.955 53.920 54.840 0.059 0.000 0.812 41 L CB 1.142 43.226 42.059 0.040 0.000 1.223 41 L HN 1.019 nan 8.230 nan 0.000 0.421 42 K N 2.136 122.592 120.400 0.093 0.000 2.118 42 K HA 0.473 4.792 4.320 -0.002 0.000 0.240 42 K C 0.180 176.816 176.600 0.058 0.000 1.035 42 K CA -0.531 55.816 56.287 0.100 0.000 0.899 42 K CB 0.203 32.746 32.500 0.072 0.000 1.085 42 K HN 0.424 nan 8.250 nan 0.000 0.498 43 V N 0.861 120.806 119.914 0.051 0.000 2.678 43 V HA 0.280 4.398 4.120 -0.002 0.000 0.304 43 V C 1.472 177.581 176.094 0.025 0.000 1.086 43 V CA 0.494 62.814 62.300 0.035 0.000 1.246 43 V CB -0.890 30.951 31.823 0.029 0.000 0.861 43 V HN 1.782 nan 8.190 nan 0.000 0.491 44 G N 3.367 112.179 108.800 0.021 0.000 2.363 44 G HA2 0.186 4.145 3.960 -0.002 0.000 0.286 44 G HA3 0.186 4.145 3.960 -0.002 0.000 0.286 44 G C 1.045 175.952 174.900 0.011 0.000 0.975 44 G CA 0.656 45.765 45.100 0.015 0.000 1.309 44 G HN 2.373 nan 8.290 nan 0.000 0.491 45 G N 0.625 109.432 108.800 0.010 0.000 3.700 45 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.211 45 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.211 45 G C 0.637 175.533 174.900 -0.006 0.000 1.777 45 G CA 0.620 45.721 45.100 0.003 0.000 1.460 45 G HN 1.373 nan 8.290 nan 0.000 0.615 46 K N 2.844 123.238 120.400 -0.011 0.000 2.441 46 K HA 0.385 4.704 4.320 -0.002 0.000 0.273 46 K C 0.759 177.323 176.600 -0.061 0.000 1.090 46 K CA 1.017 57.287 56.287 -0.029 0.000 1.158 46 K CB -0.048 32.436 32.500 -0.027 0.000 0.847 46 K HN 0.850 nan 8.250 nan 0.000 0.483 47 K N 5.449 125.805 120.400 -0.072 0.000 2.368 47 K HA 0.134 4.453 4.320 -0.002 0.000 0.282 47 K C 0.122 176.597 176.600 -0.208 0.000 1.035 47 K CA 0.134 56.347 56.287 -0.123 0.000 0.973 47 K CB 0.375 32.831 32.500 -0.073 0.000 0.957 47 K HN 0.501 nan 8.250 nan 0.000 0.474 48 M N 1.575 120.905 119.600 -0.450 0.000 2.690 48 M HA 0.725 5.204 4.480 -0.002 0.000 0.302 48 M C -0.700 175.061 176.300 -0.899 0.000 1.234 48 M CA -1.169 53.711 55.300 -0.699 0.000 0.853 48 M CB 1.747 33.748 32.600 -0.998 0.000 1.748 48 M HN 0.791 nan 8.290 nan 0.000 0.469 49 F N -0.561 118.884 119.950 -0.841 0.000 2.599 49 F HA 0.840 5.366 4.527 -0.002 0.000 0.311 49 F C -1.580 173.956 175.800 -0.441 0.000 1.076 49 F CA -0.867 56.649 58.000 -0.807 0.000 0.937 49 F CB 1.238 39.703 39.000 -0.891 0.000 1.282 49 F HN 0.533 nan 8.300 nan 0.000 0.460 50 c N 1.301 119.803 118.600 -0.164 0.000 2.971 50 c HA 0.917 5.486 4.570 -0.002 0.000 0.310 50 c C 0.780 175.055 174.090 0.309 0.000 1.285 50 c CA -0.293 56.073 56.329 0.061 0.000 1.593 50 c CB 1.693 44.326 42.510 0.205 0.000 2.076 50 c HN 1.266 nan 8.230 nan 0.000 0.472 51 G N -0.191 108.835 108.800 0.377 0.000 2.588 51 G HA2 0.684 4.643 3.960 -0.002 0.000 0.281 51 G HA3 0.684 4.643 3.960 -0.002 0.000 0.281 51 G C -0.116 175.031 174.900 0.413 0.000 1.236 51 G CA 0.400 45.798 45.100 0.497 0.000 0.969 51 G HN 1.395 nan 8.290 nan 0.000 0.504 52 G N -1.870 107.197 108.800 0.445 0.000 2.342 52 G HA2 0.647 4.606 3.960 -0.002 0.000 0.297 52 G HA3 0.647 4.606 3.960 -0.002 0.000 0.297 52 G C -1.535 173.657 174.900 0.487 0.000 1.313 52 G CA -0.328 44.974 45.100 0.336 0.000 0.830 52 G HN 1.417 nan 8.290 nan 0.000 0.506 53 F N -1.653 118.425 119.950 0.214 0.000 2.641 53 F HA 0.767 5.293 4.527 -0.002 0.000 0.308 53 F C -1.134 174.778 175.800 0.186 0.000 1.105 53 F CA -1.563 56.589 58.000 0.254 0.000 0.964 53 F CB 1.490 40.645 39.000 0.257 0.000 1.294 53 F HN 0.521 nan 8.300 nan 0.000 0.442 54 L N 3.507 124.924 121.223 0.324 0.000 2.410 54 L HA 0.412 4.751 4.340 -0.002 0.000 0.273 54 L C 0.633 177.640 176.870 0.229 0.000 1.144 54 L CA 0.154 55.114 54.840 0.200 0.000 0.863 54 L CB 1.279 43.470 42.059 0.220 0.000 1.140 54 L HN 0.783 nan 8.230 nan 0.000 0.463 55 V N 1.483 121.469 119.914 0.119 0.000 3.212 55 V HA 0.480 4.599 4.120 -0.002 0.000 0.244 55 V C 0.931 177.090 176.094 0.108 0.000 1.151 55 V CA -0.084 62.295 62.300 0.133 0.000 1.119 55 V CB -0.095 31.765 31.823 0.061 0.000 0.838 55 V HN 0.730 nan 8.190 nan 0.000 0.470 56 R N -0.135 120.441 120.500 0.126 0.000 2.869 56 R HA 0.500 4.839 4.340 -0.002 0.000 0.263 56 R C 0.410 176.799 176.300 0.148 0.000 1.066 56 R CA -0.338 55.841 56.100 0.132 0.000 0.960 56 R CB 0.933 31.320 30.300 0.144 0.000 1.221 56 R HN -0.013 nan 8.270 nan 0.000 0.474 57 D N 0.525 120.997 120.400 0.120 0.000 2.133 57 D HA -0.162 4.477 4.640 -0.002 0.000 0.195 57 D C 0.665 176.988 176.300 0.039 0.000 0.997 57 D CA 1.582 55.628 54.000 0.077 0.000 0.840 57 D CB 0.277 41.112 40.800 0.059 0.000 0.947 57 D HN 0.251 nan 8.370 nan 0.000 0.452 58 K N -1.499 118.925 120.400 0.040 0.000 2.358 58 K HA 0.139 4.458 4.320 -0.002 0.000 0.197 58 K C -0.539 175.786 176.600 -0.460 0.000 1.025 58 K CA -0.154 56.011 56.287 -0.202 0.000 1.104 58 K CB 0.420 32.745 32.500 -0.291 0.000 0.855 58 K HN -0.065 nan 8.250 nan 0.000 0.531 59 F N 0.193 120.107 119.950 -0.059 0.000 2.518 59 F HA 0.348 4.874 4.527 -0.002 0.000 0.323 59 F C -0.514 175.217 175.800 -0.115 0.000 1.129 59 F CA -1.033 56.907 58.000 -0.099 0.000 0.920 59 F CB 1.802 40.726 39.000 -0.126 0.000 1.160 59 F HN -0.414 nan 8.300 nan 0.000 0.440 60 V N 4.936 124.841 119.914 -0.015 0.000 2.495 60 V HA 0.429 4.548 4.120 -0.002 0.000 0.298 60 V C -0.405 175.556 176.094 -0.222 0.000 1.031 60 V CA -0.753 61.474 62.300 -0.120 0.000 0.871 60 V CB 1.948 33.699 31.823 -0.119 0.000 0.988 60 V HN 0.510 nan 8.190 nan 0.000 0.432 61 L N 4.033 124.978 121.223 -0.463 0.000 2.357 61 L HA 0.783 5.122 4.340 -0.002 0.000 0.273 61 L C 0.344 176.965 176.870 -0.417 0.000 1.080 61 L CA 0.899 55.430 54.840 -0.515 0.000 0.803 61 L CB 1.922 43.472 42.059 -0.849 0.000 1.174 61 L HN 0.889 nan 8.230 nan 0.000 0.443 62 T N 1.413 115.833 114.554 -0.222 0.000 2.637 62 T HA 0.757 5.106 4.350 -0.002 0.000 0.303 62 T C -1.665 172.966 174.700 -0.114 0.000 1.288 62 T CA -0.051 61.987 62.100 -0.104 0.000 1.040 62 T CB 0.921 69.723 68.868 -0.109 0.000 1.644 62 T HN 0.652 nan 8.240 nan 0.000 0.480 63 A N 0.514 123.242 122.820 -0.153 0.000 2.301 63 A HA 0.754 5.072 4.320 -0.002 0.000 0.312 63 A C 1.424 178.769 177.584 -0.397 0.000 1.182 63 A CA 0.235 52.111 52.037 -0.268 0.000 0.826 63 A CB 0.540 19.319 19.000 -0.368 0.000 1.134 63 A HN 1.257 nan 8.150 nan 0.000 0.501 64 A N 1.340 123.878 122.820 -0.469 0.000 2.024 64 A HA -0.174 4.145 4.320 -0.002 0.000 0.220 64 A C 1.700 178.865 177.584 -0.699 0.000 1.164 64 A CA 1.803 53.428 52.037 -0.687 0.000 0.643 64 A CB -0.959 17.363 19.000 -1.130 0.000 0.806 64 A HN 1.077 nan 8.150 nan 0.000 0.451 65 H N -2.330 116.445 119.070 -0.490 0.000 2.563 65 H HA 0.043 4.598 4.556 -0.002 0.000 0.272 65 H C 0.125 175.367 175.328 -0.144 0.000 1.005 65 H CA 0.832 56.770 56.048 -0.184 0.000 1.171 65 H CB -0.700 29.083 29.762 0.035 0.000 1.351 65 H HN 0.343 nan 8.280 nan 0.000 0.602 66 c N 3.759 122.063 118.600 -0.493 0.000 2.865 66 c HA 0.303 4.872 4.570 -0.002 0.000 0.545 66 c C 0.404 174.032 174.090 -0.769 0.000 1.154 66 c CA -0.733 55.274 56.329 -0.537 0.000 1.375 66 c CB -1.454 40.851 42.510 -0.342 0.000 1.627 66 c HN 0.261 nan 8.230 nan 0.000 0.623 67 K N 1.449 121.531 120.400 -0.530 0.000 2.159 67 K HA 0.755 5.074 4.320 -0.002 0.000 0.266 67 K C 0.317 176.690 176.600 -0.378 0.000 0.975 67 K CA 0.285 56.338 56.287 -0.389 0.000 0.865 67 K CB 2.096 34.504 32.500 -0.154 0.000 1.087 67 K HN 0.683 nan 8.250 nan 0.000 0.446 68 G N -0.086 108.569 108.800 -0.243 0.000 2.430 68 G HA2 0.498 4.457 3.960 -0.002 0.000 0.300 68 G HA3 0.498 4.457 3.960 -0.002 0.000 0.300 68 G C -1.304 173.643 174.900 0.077 0.000 1.330 68 G CA -0.678 44.436 45.100 0.023 0.000 0.813 68 G HN 0.659 nan 8.290 nan 0.000 0.487 69 R N -1.210 119.363 120.500 0.122 0.000 2.553 69 R HA 0.948 5.286 4.340 -0.002 0.000 0.263 69 R C 1.152 177.521 176.300 0.116 0.000 1.066 69 R CA 0.938 57.094 56.100 0.093 0.000 1.135 69 R CB -0.776 29.564 30.300 0.067 0.000 1.148 69 R HN 2.843 nan 8.270 nan 0.000 0.558 70 S N 0.202 115.953 115.700 0.086 0.000 3.484 70 S HA -0.119 4.349 4.470 -0.002 0.000 0.384 70 S C 0.447 175.121 174.600 0.124 0.000 0.932 70 S CA 1.296 59.545 58.200 0.082 0.000 1.293 70 S CB -1.798 61.437 63.200 0.059 0.000 0.919 70 S HN 0.741 nan 8.310 nan 0.000 0.540 71 M N 1.523 121.213 119.600 0.150 0.000 2.233 71 M HA 0.471 4.950 4.480 -0.002 0.000 0.350 71 M C 0.571 176.988 176.300 0.194 0.000 1.176 71 M CA 0.372 55.819 55.300 0.247 0.000 1.150 71 M CB 1.218 33.971 32.600 0.255 0.000 1.530 71 M HN 0.528 nan 8.290 nan 0.000 0.459 72 T N 1.746 116.458 114.554 0.263 0.000 2.932 72 T HA 0.538 4.887 4.350 -0.002 0.000 0.318 72 T C -1.358 173.490 174.700 0.245 0.000 1.265 72 T CA -0.640 61.570 62.100 0.183 0.000 1.036 72 T CB 2.042 70.984 68.868 0.122 0.000 1.209 72 T HN 0.379 nan 8.240 nan 0.000 0.484 73 V N 2.553 122.561 119.914 0.157 0.000 2.531 73 V HA 0.558 4.676 4.120 -0.002 0.000 0.301 73 V C -0.167 176.001 176.094 0.124 0.000 1.034 73 V CA -0.631 61.765 62.300 0.160 0.000 0.865 73 V CB 2.139 34.016 31.823 0.090 0.000 0.995 73 V HN 1.016 nan 8.190 nan 0.000 0.424 74 T N 6.845 121.486 114.554 0.146 0.000 2.767 74 T HA 0.707 5.056 4.350 -0.002 0.000 0.284 74 T C -0.316 174.462 174.700 0.130 0.000 0.973 74 T CA -0.206 61.949 62.100 0.091 0.000 0.996 74 T CB 0.778 69.651 68.868 0.009 0.000 0.927 74 T HN 0.336 nan 8.240 nan 0.000 0.456 75 L N 1.385 122.677 121.223 0.116 0.000 2.322 75 L HA 0.722 5.061 4.340 -0.002 0.000 0.269 75 L C 1.317 178.271 176.870 0.140 0.000 1.012 75 L CA -1.000 53.932 54.840 0.154 0.000 0.815 75 L CB 1.292 43.428 42.059 0.128 0.000 1.295 75 L HN 0.866 nan 8.230 nan 0.000 0.438 76 G N 0.811 109.717 108.800 0.177 0.000 2.160 76 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.251 76 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.251 76 G C 0.131 175.202 174.900 0.285 0.000 1.008 76 G CA 0.171 45.373 45.100 0.171 0.000 0.724 76 G HN 0.927 nan 8.290 nan 0.000 0.514 77 A N -1.177 121.830 122.820 0.312 0.000 2.304 77 A HA 0.810 5.129 4.320 -0.002 0.000 0.301 77 A C 0.581 178.389 177.584 0.373 0.000 1.132 77 A CA 0.762 52.979 52.037 0.300 0.000 0.819 77 A CB 0.999 20.085 19.000 0.142 0.000 1.094 77 A HN 0.772 nan 8.150 nan 0.000 0.492 78 H N 1.126 120.276 119.070 0.133 0.000 2.311 78 H HA 0.182 4.737 4.556 -0.002 0.000 0.289 78 H C 0.378 175.789 175.328 0.139 0.000 1.022 78 H CA 0.907 56.971 56.048 0.027 0.000 1.416 78 H CB 0.135 29.769 29.762 -0.215 0.000 1.480 78 H HN 0.610 nan 8.280 nan 0.000 0.609 79 N N 0.915 119.618 118.700 0.005 0.000 2.415 79 N HA 0.006 4.744 4.740 -0.002 0.000 0.246 79 N C 0.730 176.178 175.510 -0.103 0.000 1.078 79 N CA 0.139 53.153 53.050 -0.061 0.000 0.942 79 N CB 0.251 38.717 38.487 -0.036 0.000 1.140 79 N HN 0.303 nan 8.380 nan 0.000 0.501 80 I N 3.198 123.616 120.570 -0.252 0.000 2.756 80 I HA 0.004 4.173 4.170 -0.002 0.000 0.262 80 I C 1.475 177.337 176.117 -0.426 0.000 1.225 80 I CA 1.055 62.030 61.300 -0.542 0.000 1.472 80 I CB -0.778 36.405 38.000 -1.362 0.000 1.094 80 I HN 0.586 nan 8.210 nan 0.000 0.454 81 K N 0.540 120.770 120.400 -0.284 0.000 2.469 81 K HA 0.419 4.738 4.320 -0.002 0.000 0.201 81 K C 0.273 176.801 176.600 -0.120 0.000 1.028 81 K CA 0.294 56.463 56.287 -0.197 0.000 1.170 81 K CB 0.331 32.738 32.500 -0.155 0.000 0.874 81 K HN 0.503 nan 8.250 nan 0.000 0.507 82 A N 0.706 123.464 122.820 -0.105 0.000 2.374 82 A HA 0.580 4.899 4.320 -0.002 0.000 0.317 82 A C -0.507 177.048 177.584 -0.049 0.000 1.094 82 A CA -0.841 51.162 52.037 -0.057 0.000 0.765 82 A CB 0.852 19.837 19.000 -0.026 0.000 1.268 82 A HN 0.154 nan 8.150 nan 0.000 0.438 83 K N 2.178 122.558 120.400 -0.033 0.000 2.237 83 K HA 0.400 4.719 4.320 -0.002 0.000 0.283 83 K C -0.290 176.307 176.600 -0.005 0.000 1.080 83 K CA 0.339 56.613 56.287 -0.023 0.000 0.965 83 K CB -0.683 31.805 32.500 -0.019 0.000 1.098 83 K HN 0.770 nan 8.250 nan 0.000 0.434 84 E N 1.632 121.835 120.200 0.005 0.000 2.179 84 E HA 0.343 4.692 4.350 -0.002 0.000 0.275 84 E C 1.499 178.111 176.600 0.019 0.000 0.945 84 E CA 0.116 56.535 56.400 0.031 0.000 0.792 84 E CB 1.557 31.303 29.700 0.077 0.000 1.125 84 E HN 0.687 nan 8.360 nan 0.000 0.397 85 E N 1.612 121.820 120.200 0.013 0.000 2.118 85 E HA -0.206 4.142 4.350 -0.002 0.000 0.195 85 E C 1.852 178.442 176.600 -0.017 0.000 0.992 85 E CA 2.107 58.505 56.400 -0.004 0.000 0.804 85 E CB -1.091 28.604 29.700 -0.008 0.000 0.741 85 E HN 0.682 nan 8.360 nan 0.000 0.458 86 T N -1.484 113.052 114.554 -0.029 0.000 3.007 86 T HA -0.060 4.289 4.350 -0.002 0.000 0.270 86 T C 1.176 175.862 174.700 -0.025 0.000 1.107 86 T CA 0.665 62.715 62.100 -0.082 0.000 1.118 86 T CB -0.215 68.504 68.868 -0.247 0.000 0.889 86 T HN 0.550 nan 8.240 nan 0.000 0.506 87 Q N 1.160 120.969 119.800 0.015 0.000 2.373 87 Q HA 0.309 4.647 4.340 -0.002 0.000 0.255 87 Q C -0.438 175.572 176.000 0.016 0.000 0.980 87 Q CA 0.229 56.049 55.803 0.028 0.000 0.882 87 Q CB 0.510 29.259 28.738 0.017 0.000 1.249 87 Q HN 0.515 nan 8.270 nan 0.000 0.438 88 Q N 1.503 121.319 119.800 0.027 0.000 2.533 88 Q HA 0.281 4.620 4.340 -0.002 0.000 0.251 88 Q C -1.266 174.752 176.000 0.029 0.000 0.966 88 Q CA -0.245 55.571 55.803 0.023 0.000 0.714 88 Q CB 1.392 30.146 28.738 0.026 0.000 1.284 88 Q HN 0.435 nan 8.270 nan 0.000 0.478 89 I N 2.677 123.258 120.570 0.018 0.000 2.278 89 I HA 0.215 4.384 4.170 -0.002 0.000 0.296 89 I C 0.122 176.253 176.117 0.023 0.000 1.121 89 I CA -0.365 60.949 61.300 0.022 0.000 1.267 89 I CB -0.423 37.582 38.000 0.009 0.000 1.447 89 I HN 0.389 nan 8.210 nan 0.000 0.509 90 I N 6.937 127.524 120.570 0.029 0.000 2.339 90 I HA 0.460 4.629 4.170 -0.002 0.000 0.290 90 I C -2.250 173.879 176.117 0.021 0.000 0.994 90 I CA -2.605 58.704 61.300 0.014 0.000 1.191 90 I CB 1.085 39.085 38.000 0.001 0.000 1.343 90 I HN 0.456 nan 8.210 nan 0.000 0.458 91 P HA 0.254 nan 4.420 nan 0.000 0.272 91 P C -0.356 176.943 177.300 -0.002 0.000 1.230 91 P CA -0.228 62.886 63.100 0.023 0.000 0.788 91 P CB 0.578 32.288 31.700 0.017 0.000 0.949 92 V N 1.747 121.666 119.914 0.007 0.000 2.546 92 V HA 0.300 4.419 4.120 -0.002 0.000 0.284 92 V C 1.347 177.419 176.094 -0.037 0.000 1.050 92 V CA 0.416 62.694 62.300 -0.036 0.000 0.981 92 V CB 0.585 32.386 31.823 -0.036 0.000 0.990 92 V HN 0.710 nan 8.190 nan 0.000 0.474 93 A N 4.566 127.345 122.820 -0.069 0.000 1.911 93 A HA 0.226 4.545 4.320 -0.002 0.000 0.212 93 A C 0.982 178.539 177.584 -0.045 0.000 1.189 93 A CA 0.700 52.703 52.037 -0.056 0.000 0.639 93 A CB 0.198 19.153 19.000 -0.075 0.000 0.839 93 A HN 0.645 nan 8.150 nan 0.000 0.449 94 K N -0.534 119.831 120.400 -0.059 0.000 2.553 94 K HA 0.569 4.888 4.320 -0.002 0.000 0.250 94 K C -1.531 175.046 176.600 -0.039 0.000 0.953 94 K CA -0.390 55.878 56.287 -0.031 0.000 0.800 94 K CB 1.867 34.363 32.500 -0.007 0.000 1.243 94 K HN 0.235 nan 8.250 nan 0.000 0.435 95 A N 3.495 126.297 122.820 -0.030 0.000 2.276 95 A HA 0.500 4.818 4.320 -0.002 0.000 0.300 95 A C -0.364 177.226 177.584 0.010 0.000 1.235 95 A CA -0.570 51.441 52.037 -0.043 0.000 0.867 95 A CB 0.155 19.119 19.000 -0.060 0.000 1.137 95 A HN 0.486 nan 8.150 nan 0.000 0.527 96 I N 4.913 125.510 120.570 0.046 0.000 2.557 96 I HA 0.276 4.445 4.170 -0.002 0.000 0.277 96 I C -2.283 173.950 176.117 0.195 0.000 1.106 96 I CA -2.088 59.287 61.300 0.125 0.000 1.180 96 I CB 0.049 38.136 38.000 0.145 0.000 1.392 96 I HN 0.711 nan 8.210 nan 0.000 0.506 97 P HA 0.057 nan 4.420 nan 0.000 0.272 97 P C 0.047 177.398 177.300 0.085 0.000 1.223 97 P CA -0.112 63.009 63.100 0.034 0.000 0.784 97 P CB 0.500 32.172 31.700 -0.046 0.000 0.923 98 H N 4.042 122.975 119.070 -0.227 0.000 3.034 98 H HA 0.006 4.561 4.556 -0.001 0.000 0.324 98 H C -1.121 174.114 175.328 -0.156 0.000 1.015 98 H CA -0.754 54.992 56.048 -0.504 0.000 1.429 98 H CB 0.580 29.871 29.762 -0.785 0.000 1.429 98 H HN 0.253 nan 8.280 nan 0.000 0.585 99 P HA -0.077 nan 4.420 nan 0.000 0.228 99 P C 0.105 177.436 177.300 0.052 0.000 1.151 99 P CA 0.870 63.927 63.100 -0.071 0.000 0.770 99 P CB 0.454 32.102 31.700 -0.088 0.000 0.786 100 D N -1.764 118.771 120.400 0.226 0.000 2.424 100 D HA 0.026 4.665 4.640 -0.002 0.000 0.220 100 D C 0.256 176.654 176.300 0.163 0.000 1.150 100 D CA -0.538 53.583 54.000 0.202 0.000 0.831 100 D CB -0.563 40.369 40.800 0.220 0.000 0.981 100 D HN 0.169 nan 8.370 nan 0.000 0.500 101 Y N 2.373 122.704 120.300 0.051 0.000 2.620 101 Y HA 0.131 4.680 4.550 -0.002 0.000 0.330 101 Y C -0.003 175.890 175.900 -0.011 0.000 1.186 101 Y CA -0.173 57.919 58.100 -0.014 0.000 1.467 101 Y CB 0.309 38.752 38.460 -0.028 0.000 1.262 101 Y HN -0.232 nan 8.280 nan 0.000 0.550 102 N N 8.196 126.463 118.700 -0.722 0.000 2.483 102 N HA 0.356 5.094 4.740 -0.002 0.000 0.267 102 N C -2.393 172.562 175.510 -0.925 0.000 0.998 102 N CA -2.621 50.037 53.050 -0.654 0.000 0.918 102 N CB 1.884 40.190 38.487 -0.301 0.000 1.215 102 N HN 0.291 nan 8.380 nan 0.000 0.500 103 P HA -0.082 nan 4.420 nan 0.000 0.218 103 P C 0.351 177.491 177.300 -0.267 0.000 1.148 103 P CA 1.088 63.908 63.100 -0.467 0.000 0.822 103 P CB 0.436 32.023 31.700 -0.188 0.000 0.784 104 D N -0.168 120.090 120.400 -0.236 0.000 2.144 104 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 104 D C 1.001 177.181 176.300 -0.199 0.000 0.984 104 D CA 1.579 55.474 54.000 -0.174 0.000 0.834 104 D CB -0.473 40.248 40.800 -0.133 0.000 0.955 104 D HN 0.403 nan 8.370 nan 0.000 0.465 105 D N -1.552 118.720 120.400 -0.214 0.000 2.500 105 D HA 0.056 4.694 4.640 -0.002 0.000 0.217 105 D C 0.083 176.268 176.300 -0.193 0.000 1.159 105 D CA -0.345 53.526 54.000 -0.217 0.000 0.828 105 D CB -0.109 40.614 40.800 -0.128 0.000 1.039 105 D HN -0.082 nan 8.370 nan 0.000 0.512 106 R N 0.237 120.637 120.500 -0.166 0.000 3.333 106 R HA -0.129 4.210 4.340 -0.002 0.000 0.256 106 R C -0.555 175.808 176.300 0.105 0.000 1.010 106 R CA 0.551 56.678 56.100 0.045 0.000 0.680 106 R CB -2.630 27.757 30.300 0.146 0.000 1.102 106 R HN 0.110 nan 8.270 nan 0.000 0.440 107 S N 0.948 116.643 115.700 -0.009 0.000 2.562 107 S HA 0.089 4.558 4.470 -0.002 0.000 0.281 107 S C 0.654 175.301 174.600 0.078 0.000 1.333 107 S CA 0.024 58.237 58.200 0.023 0.000 1.052 107 S CB 0.511 63.690 63.200 -0.034 0.000 0.884 107 S HN 0.556 nan 8.310 nan 0.000 0.506 108 N N 1.262 119.995 118.700 0.055 0.000 2.688 108 N HA -0.188 4.551 4.740 -0.002 0.000 0.258 108 N C -1.256 174.151 175.510 -0.172 0.000 1.016 108 N CA 0.367 53.324 53.050 -0.156 0.000 0.747 108 N CB -0.835 37.470 38.487 -0.304 0.000 0.895 108 N HN 0.510 nan 8.380 nan 0.000 0.543 109 D N 1.068 121.431 120.400 -0.062 0.000 2.551 109 D HA 0.413 5.051 4.640 -0.002 0.000 0.223 109 D C -0.439 175.712 176.300 -0.248 0.000 1.144 109 D CA 0.060 54.039 54.000 -0.035 0.000 1.025 109 D CB 0.020 40.924 40.800 0.173 0.000 1.085 109 D HN 0.507 nan 8.370 nan 0.000 0.506 110 I N 2.085 122.421 120.570 -0.389 0.000 2.775 110 I HA 0.427 4.596 4.170 -0.002 0.000 0.295 110 I C -1.875 174.102 176.117 -0.233 0.000 1.287 110 I CA -0.803 60.291 61.300 -0.343 0.000 1.029 110 I CB 1.758 39.422 38.000 -0.560 0.000 1.282 110 I HN 0.153 nan 8.210 nan 0.000 0.426 111 M N 7.516 127.056 119.600 -0.100 0.000 2.371 111 M HA 0.523 5.002 4.480 -0.002 0.000 0.287 111 M C -2.193 174.120 176.300 0.021 0.000 1.149 111 M CA -0.511 54.782 55.300 -0.011 0.000 0.929 111 M CB 2.128 34.636 32.600 -0.154 0.000 1.683 111 M HN 0.523 nan 8.290 nan 0.000 0.470 112 L N 4.733 126.021 121.223 0.107 0.000 2.325 112 L HA 0.587 4.926 4.340 -0.002 0.000 0.279 112 L C -1.225 175.630 176.870 -0.025 0.000 1.054 112 L CA -0.681 54.176 54.840 0.027 0.000 0.804 112 L CB 1.668 43.745 42.059 0.030 0.000 1.200 112 L HN 0.665 nan 8.230 nan 0.000 0.436 113 L N 2.638 123.812 121.223 -0.081 0.000 2.316 113 L HA 0.317 4.656 4.340 -0.002 0.000 0.280 113 L C -0.215 176.534 176.870 -0.203 0.000 1.006 113 L CA -0.555 54.184 54.840 -0.169 0.000 0.836 113 L CB 1.500 43.373 42.059 -0.309 0.000 1.221 113 L HN 0.324 nan 8.230 nan 0.000 0.418 114 K N 4.863 125.117 120.400 -0.243 0.000 2.312 114 K HA 0.481 4.800 4.320 -0.002 0.000 0.287 114 K C -0.163 176.227 176.600 -0.350 0.000 1.062 114 K CA -0.313 55.659 56.287 -0.526 0.000 0.934 114 K CB 0.212 32.497 32.500 -0.358 0.000 1.027 114 K HN 0.472 nan 8.250 nan 0.000 0.478 115 L N 3.925 124.920 121.223 -0.380 0.000 2.439 115 L HA 0.255 4.593 4.340 -0.002 0.000 0.261 115 L C 2.194 178.962 176.870 -0.170 0.000 1.153 115 L CA -0.465 54.247 54.840 -0.213 0.000 0.808 115 L CB 1.181 43.138 42.059 -0.169 0.000 1.126 115 L HN 0.631 nan 8.230 nan 0.000 0.460 116 V N -0.355 119.498 119.914 -0.102 0.000 2.759 116 V HA -0.056 4.063 4.120 -0.002 0.000 0.256 116 V C 0.719 176.774 176.094 -0.065 0.000 1.080 116 V CA 0.849 63.105 62.300 -0.073 0.000 1.101 116 V CB -1.087 30.710 31.823 -0.043 0.000 0.698 116 V HN 0.994 nan 8.190 nan 0.000 0.477 117 R N -0.825 119.635 120.500 -0.067 0.000 2.680 117 R HA 0.460 4.799 4.340 -0.002 0.000 0.269 117 R C -1.102 175.165 176.300 -0.055 0.000 1.026 117 R CA -0.940 55.130 56.100 -0.051 0.000 0.889 117 R CB 0.384 30.666 30.300 -0.030 0.000 1.241 117 R HN 0.079 nan 8.270 nan 0.000 0.463 118 N N 0.501 119.177 118.700 -0.040 0.000 2.345 118 N HA 0.067 4.806 4.740 -0.002 0.000 0.243 118 N C -0.302 175.201 175.510 -0.012 0.000 1.246 118 N CA 0.597 53.632 53.050 -0.026 0.000 0.863 118 N CB 0.683 39.167 38.487 -0.005 0.000 1.096 118 N HN 0.706 nan 8.380 nan 0.000 0.446 119 A N 0.892 123.712 122.820 0.000 0.000 2.388 119 A HA 0.480 4.799 4.320 -0.002 0.000 0.257 119 A C 0.672 178.268 177.584 0.020 0.000 1.095 119 A CA -0.505 51.542 52.037 0.016 0.000 0.791 119 A CB -0.118 18.903 19.000 0.036 0.000 1.029 119 A HN 0.718 nan 8.150 nan 0.000 0.489 120 K N 0.986 121.397 120.400 0.017 0.000 2.234 120 K HA 0.623 4.942 4.320 -0.002 0.000 0.282 120 K C 0.448 177.060 176.600 0.020 0.000 1.039 120 K CA 0.112 56.408 56.287 0.014 0.000 0.928 120 K CB -0.044 32.460 32.500 0.007 0.000 1.039 120 K HN 1.651 nan 8.250 nan 0.000 0.470 121 R N 1.660 122.173 120.500 0.021 0.000 2.351 121 R HA 0.509 4.848 4.340 -0.002 0.000 0.318 121 R C 0.773 177.080 176.300 0.012 0.000 1.055 121 R CA 0.435 56.549 56.100 0.024 0.000 0.968 121 R CB -0.887 29.430 30.300 0.027 0.000 0.974 121 R HN 1.405 nan 8.270 nan 0.000 0.439 122 T N -2.915 111.643 114.554 0.007 0.000 2.716 122 T HA 0.615 4.963 4.350 -0.002 0.000 0.286 122 T C 1.534 176.225 174.700 -0.015 0.000 1.052 122 T CA 0.119 62.212 62.100 -0.012 0.000 1.024 122 T CB 1.209 70.057 68.868 -0.033 0.000 1.349 122 T HN 0.810 nan 8.240 nan 0.000 0.525 123 R N -0.396 120.083 120.500 -0.035 0.000 2.241 123 R HA 0.449 4.788 4.340 -0.002 0.000 0.224 123 R C 2.102 178.375 176.300 -0.045 0.000 1.101 123 R CA 1.841 57.920 56.100 -0.034 0.000 0.995 123 R CB -1.668 28.606 30.300 -0.043 0.000 0.870 123 R HN 1.044 nan 8.270 nan 0.000 0.463 124 A N -1.029 121.740 122.820 -0.085 0.000 2.343 124 A HA 0.516 4.835 4.320 -0.002 0.000 0.223 124 A C 0.102 177.690 177.584 0.006 0.000 1.214 124 A CA 0.512 52.484 52.037 -0.108 0.000 0.900 124 A CB 0.755 19.527 19.000 -0.379 0.000 0.942 124 A HN 0.283 nan 8.150 nan 0.000 0.507 125 V N 2.278 122.206 119.914 0.023 0.000 2.445 125 V HA 0.520 4.639 4.120 -0.002 0.000 0.283 125 V C -1.044 175.099 176.094 0.083 0.000 1.014 125 V CA -0.703 61.637 62.300 0.066 0.000 0.852 125 V CB 1.063 32.919 31.823 0.055 0.000 1.021 125 V HN 0.380 nan 8.190 nan 0.000 0.435 126 R N 4.016 124.591 120.500 0.125 0.000 2.698 126 R HA 0.610 4.949 4.340 -0.002 0.000 0.275 126 R C -3.099 173.329 176.300 0.213 0.000 1.001 126 R CA -2.172 54.013 56.100 0.142 0.000 0.896 126 R CB 2.736 33.116 30.300 0.133 0.000 1.218 126 R HN 0.288 nan 8.270 nan 0.000 0.462 127 P HA 0.236 nan 4.420 nan 0.000 0.277 127 P C -0.658 176.759 177.300 0.195 0.000 1.240 127 P CA -0.750 62.472 63.100 0.203 0.000 0.798 127 P CB 0.617 32.400 31.700 0.138 0.000 0.979 128 L N 2.582 123.912 121.223 0.177 0.000 2.289 128 L HA 0.319 4.658 4.340 -0.002 0.000 0.285 128 L C -0.018 176.861 176.870 0.016 0.000 1.049 128 L CA -0.283 54.522 54.840 -0.059 0.000 0.804 128 L CB -0.279 41.527 42.059 -0.421 0.000 1.195 128 L HN 0.292 nan 8.230 nan 0.000 0.428 129 N N 4.473 123.150 118.700 -0.038 0.000 2.454 129 N HA 0.157 4.896 4.740 -0.002 0.000 0.254 129 N C -0.661 174.848 175.510 -0.002 0.000 1.228 129 N CA -0.317 52.728 53.050 -0.008 0.000 0.900 129 N CB 0.478 38.951 38.487 -0.024 0.000 1.089 129 N HN 0.521 nan 8.380 nan 0.000 0.449 130 L N 3.102 124.350 121.223 0.042 0.000 2.436 130 L HA 0.305 4.643 4.340 -0.002 0.000 0.265 130 L C -1.696 175.184 176.870 0.017 0.000 1.168 130 L CA -1.744 53.131 54.840 0.058 0.000 0.815 130 L CB -0.009 42.092 42.059 0.071 0.000 1.109 130 L HN 0.372 nan 8.230 nan 0.000 0.462 131 P HA 0.117 nan 4.420 nan 0.000 0.274 131 P C -0.918 176.374 177.300 -0.013 0.000 1.231 131 P CA -0.524 62.571 63.100 -0.008 0.000 0.790 131 P CB 0.484 32.180 31.700 -0.006 0.000 0.951 132 R N 1.211 121.693 120.500 -0.031 0.000 2.623 132 R HA 0.067 4.405 4.340 -0.002 0.000 0.271 132 R C 2.033 178.300 176.300 -0.056 0.000 1.043 132 R CA 0.263 56.340 56.100 -0.039 0.000 1.083 132 R CB -0.316 29.955 30.300 -0.048 0.000 0.974 132 R HN 0.590 nan 8.270 nan 0.000 0.436 133 R N 3.092 123.564 120.500 -0.047 0.000 2.153 133 R HA -0.240 4.098 4.340 -0.002 0.000 0.252 133 R C 1.361 177.598 176.300 -0.104 0.000 1.158 133 R CA 2.463 58.530 56.100 -0.055 0.000 0.975 133 R CB -1.481 28.796 30.300 -0.038 0.000 0.871 133 R HN 0.944 nan 8.270 nan 0.000 0.450 134 N N -0.875 117.743 118.700 -0.136 0.000 2.279 134 N HA 0.415 5.154 4.740 -0.002 0.000 0.226 134 N C 0.161 175.411 175.510 -0.433 0.000 1.126 134 N CA 0.221 53.117 53.050 -0.257 0.000 0.846 134 N CB 0.767 39.166 38.487 -0.147 0.000 1.050 134 N HN 0.507 nan 8.380 nan 0.000 0.502 135 A N 1.104 123.758 122.820 -0.276 0.000 2.444 135 A HA 0.116 4.435 4.320 -0.002 0.000 0.273 135 A C -0.860 176.567 177.584 -0.262 0.000 1.136 135 A CA -0.239 51.669 52.037 -0.215 0.000 0.799 135 A CB -0.348 18.596 19.000 -0.093 0.000 1.081 135 A HN 0.566 nan 8.150 nan 0.000 0.509 136 H N 1.964 121.032 119.070 -0.003 0.000 2.821 136 H HA 0.323 4.878 4.556 -0.001 0.000 0.262 136 H C -0.066 175.258 175.328 -0.006 0.000 1.402 136 H CA -0.334 55.712 56.048 -0.003 0.000 1.293 136 H CB 0.817 30.577 29.762 -0.003 0.000 1.533 136 H HN 0.439 nan 8.280 nan 0.000 0.528 137 V N 3.382 123.338 119.914 0.070 0.000 2.439 137 V HA 0.185 4.304 4.120 -0.002 0.000 0.271 137 V C -0.332 175.789 176.094 0.045 0.000 1.040 137 V CA 0.134 62.456 62.300 0.037 0.000 1.002 137 V CB 0.157 31.983 31.823 0.005 0.000 1.000 137 V HN 0.473 nan 8.190 nan 0.000 0.477 138 K N 5.461 125.879 120.400 0.031 0.000 2.477 138 K HA 0.585 4.904 4.320 -0.002 0.000 0.255 138 K C -2.820 173.782 176.600 0.004 0.000 0.952 138 K CA -1.581 54.720 56.287 0.025 0.000 0.826 138 K CB 2.226 34.742 32.500 0.026 0.000 1.331 138 K HN 0.652 nan 8.250 nan 0.000 0.437 139 P HA 0.066 nan 4.420 nan 0.000 0.261 139 P C 0.818 178.110 177.300 -0.015 0.000 1.173 139 P CA 1.696 64.792 63.100 -0.007 0.000 0.760 139 P CB 0.244 31.943 31.700 -0.001 0.000 0.783 140 G N 2.434 111.219 108.800 -0.025 0.000 2.313 140 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.215 140 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.215 140 G C -0.077 174.803 174.900 -0.033 0.000 1.023 140 G CA -0.385 44.699 45.100 -0.027 0.000 0.626 140 G HN 0.503 nan 8.290 nan 0.000 0.503 141 D N 2.281 122.662 120.400 -0.031 0.000 2.488 141 D HA 0.384 5.023 4.640 -0.002 0.000 0.238 141 D C 0.549 176.812 176.300 -0.062 0.000 1.138 141 D CA 0.631 54.611 54.000 -0.035 0.000 0.873 141 D CB 0.595 41.379 40.800 -0.027 0.000 1.183 141 D HN 0.580 nan 8.370 nan 0.000 0.458 142 E N 1.241 121.402 120.200 -0.064 0.000 2.156 142 E HA 0.409 4.758 4.350 -0.002 0.000 0.279 142 E C -0.600 175.926 176.600 -0.124 0.000 0.965 142 E CA -0.601 55.730 56.400 -0.116 0.000 0.789 142 E CB 1.245 30.876 29.700 -0.115 0.000 1.098 142 E HN 0.360 nan 8.360 nan 0.000 0.397 143 c N 2.064 120.546 118.600 -0.195 0.000 3.028 143 c HA 0.563 5.132 4.570 -0.002 0.000 0.338 143 c C -0.962 172.973 174.090 -0.259 0.000 1.366 143 c CA -0.804 55.447 56.329 -0.131 0.000 1.610 143 c CB 0.737 43.169 42.510 -0.130 0.000 2.063 143 c HN 0.715 nan 8.230 nan 0.000 0.463 144 Y N -0.176 120.097 120.300 -0.045 0.000 2.462 144 Y HA 0.641 5.191 4.550 -0.000 0.000 0.346 144 Y C -0.081 175.832 175.900 0.023 0.000 0.976 144 Y CA -0.606 57.492 58.100 -0.004 0.000 1.044 144 Y CB 1.591 40.060 38.460 0.015 0.000 1.230 144 Y HN 0.358 nan 8.280 nan 0.000 0.455 145 V N 2.391 122.430 119.914 0.208 0.000 2.628 145 V HA 0.927 5.046 4.120 -0.002 0.000 0.306 145 V C -0.410 175.802 176.094 0.196 0.000 1.045 145 V CA -0.859 61.572 62.300 0.217 0.000 0.905 145 V CB 1.508 33.482 31.823 0.251 0.000 0.997 145 V HN 0.855 nan 8.190 nan 0.000 0.436 146 A N 2.154 125.074 122.820 0.166 0.000 2.454 146 A HA 1.061 5.380 4.320 -0.002 0.000 0.302 146 A C -0.100 177.508 177.584 0.040 0.000 1.079 146 A CA -0.024 52.057 52.037 0.072 0.000 0.731 146 A CB 2.123 21.131 19.000 0.012 0.000 1.299 146 A HN 1.617 nan 8.150 nan 0.000 0.413 147 G N -0.866 107.892 108.800 -0.070 0.000 2.441 147 G HA2 0.423 4.382 3.960 -0.002 0.000 0.294 147 G HA3 0.423 4.382 3.960 -0.002 0.000 0.294 147 G C -0.684 174.163 174.900 -0.089 0.000 1.393 147 G CA -0.449 44.636 45.100 -0.023 0.000 0.796 147 G HN 0.711 nan 8.290 nan 0.000 0.494 148 W N 0.768 122.249 121.300 0.301 0.000 3.127 148 W HA 0.323 4.982 4.660 -0.002 0.000 0.344 148 W C 1.287 177.973 176.519 0.278 0.000 1.151 148 W CA -0.052 57.426 57.345 0.221 0.000 1.765 148 W CB 0.706 30.221 29.460 0.092 0.000 1.085 148 W HN 0.801 nan 8.180 nan 0.000 0.596 149 G N 1.998 111.112 108.800 0.523 0.000 2.732 149 G HA2 0.068 4.026 3.960 -0.002 0.000 0.244 149 G HA3 0.068 4.026 3.960 -0.002 0.000 0.244 149 G C -0.114 174.906 174.900 0.199 0.000 1.226 149 G CA -0.273 45.067 45.100 0.399 0.000 0.860 149 G HN -0.074 nan 8.290 nan 0.000 0.583 150 K N -0.631 119.857 120.400 0.147 0.000 2.295 150 K HA 0.486 4.805 4.320 -0.002 0.000 0.270 150 K C 0.855 177.460 176.600 0.009 0.000 1.011 150 K CA 0.056 56.384 56.287 0.068 0.000 0.953 150 K CB 0.442 32.983 32.500 0.068 0.000 0.956 150 K HN 0.545 nan 8.250 nan 0.000 0.477 160 T N -0.670 113.956 114.554 0.121 0.000 2.942 160 T HA 0.714 5.063 4.350 -0.002 0.000 0.289 160 T C -0.360 174.312 174.700 -0.047 0.000 1.044 160 T CA -0.482 61.564 62.100 -0.091 0.000 1.023 160 T CB 1.482 70.047 68.868 -0.505 0.000 1.123 160 T HN 0.674 nan 8.240 nan 0.000 0.512 161 L N 2.260 123.205 121.223 -0.464 0.000 2.410 161 L HA 0.418 4.756 4.340 -0.002 0.000 0.273 161 L C -0.600 176.087 176.870 -0.304 0.000 1.152 161 L CA 0.556 55.035 54.840 -0.602 0.000 0.855 161 L CB -0.515 41.154 42.059 -0.650 0.000 1.129 161 L HN 0.790 nan 8.230 nan 0.000 0.463 162 H N 2.186 121.108 119.070 -0.246 0.000 2.797 162 H HA 0.674 5.229 4.556 -0.002 0.000 0.372 162 H C -0.821 174.475 175.328 -0.053 0.000 1.168 162 H CA -0.815 55.179 56.048 -0.090 0.000 1.163 162 H CB 1.618 31.360 29.762 -0.032 0.000 1.778 162 H HN 0.607 nan 8.280 nan 0.000 0.551 163 E N 0.709 120.984 120.200 0.123 0.000 2.340 163 E HA 0.580 4.929 4.350 -0.002 0.000 0.273 163 E C -1.419 175.295 176.600 0.191 0.000 0.891 163 E CA -1.168 55.320 56.400 0.147 0.000 0.757 163 E CB 2.309 32.083 29.700 0.125 0.000 1.231 163 E HN 0.361 nan 8.360 nan 0.000 0.439 164 V N -0.734 119.297 119.914 0.194 0.000 2.823 164 V HA 0.595 4.713 4.120 -0.002 0.000 0.312 164 V C -0.457 175.633 176.094 -0.006 0.000 1.072 164 V CA -1.152 61.219 62.300 0.118 0.000 0.937 164 V CB 1.733 33.601 31.823 0.074 0.000 1.013 164 V HN 0.785 nan 8.190 nan 0.000 0.430 165 K N 2.999 123.282 120.400 -0.195 0.000 2.234 165 K HA 0.697 5.016 4.320 -0.002 0.000 0.277 165 K C -1.324 175.095 176.600 -0.303 0.000 1.038 165 K CA -0.526 55.409 56.287 -0.587 0.000 0.888 165 K CB 0.884 33.032 32.500 -0.586 0.000 1.091 165 K HN 0.782 nan 8.250 nan 0.000 0.467 166 L N 2.512 123.558 121.223 -0.295 0.000 2.341 166 L HA 0.451 4.790 4.340 -0.002 0.000 0.267 166 L C -0.271 176.494 176.870 -0.175 0.000 1.009 166 L CA -1.037 53.700 54.840 -0.172 0.000 0.819 166 L CB 2.321 44.309 42.059 -0.117 0.000 1.323 166 L HN 0.557 nan 8.230 nan 0.000 0.425 167 T N 1.113 115.595 114.554 -0.120 0.000 2.758 167 T HA 0.345 4.693 4.350 -0.002 0.000 0.285 167 T C -0.019 174.626 174.700 -0.091 0.000 0.981 167 T CA -0.464 61.575 62.100 -0.101 0.000 0.965 167 T CB 1.557 70.381 68.868 -0.073 0.000 0.927 167 T HN 0.191 nan 8.240 nan 0.000 0.448 168 V N 5.001 124.857 119.914 -0.096 0.000 2.617 168 V HA 0.048 4.167 4.120 -0.002 0.000 0.304 168 V C 0.531 176.598 176.094 -0.045 0.000 1.040 168 V CA 0.022 62.275 62.300 -0.078 0.000 1.149 168 V CB 0.267 32.049 31.823 -0.067 0.000 0.914 168 V HN 0.740 nan 8.190 nan 0.000 0.487 169 Q N 2.703 122.483 119.800 -0.033 0.000 2.204 169 Q HA 0.482 4.821 4.340 -0.002 0.000 0.254 169 Q C 0.319 176.312 176.000 -0.012 0.000 0.981 169 Q CA -0.621 55.166 55.803 -0.027 0.000 0.897 169 Q CB 1.054 29.770 28.738 -0.036 0.000 1.273 169 Q HN 0.795 nan 8.270 nan 0.000 0.464 170 K N 1.198 121.592 120.400 -0.011 0.000 2.469 170 K HA -0.032 4.287 4.320 -0.002 0.000 0.274 170 K C 0.544 177.146 176.600 0.003 0.000 0.983 170 K CA 0.141 56.431 56.287 0.005 0.000 0.974 170 K CB -0.195 32.306 32.500 0.001 0.000 0.913 170 K HN 0.509 nan 8.250 nan 0.000 0.493 171 D N 1.317 121.750 120.400 0.056 0.000 2.158 171 D HA -0.177 4.462 4.640 -0.002 0.000 0.197 171 D C 1.844 178.154 176.300 0.017 0.000 0.995 171 D CA 1.748 55.814 54.000 0.111 0.000 0.846 171 D CB 0.102 41.042 40.800 0.234 0.000 0.941 171 D HN 0.694 nan 8.370 nan 0.000 0.456 172 Q N 0.296 120.110 119.800 0.022 0.000 2.197 172 Q HA -0.112 4.227 4.340 -0.002 0.000 0.207 172 Q C 2.365 178.339 176.000 -0.044 0.000 0.984 172 Q CA 0.487 56.293 55.803 0.005 0.000 0.869 172 Q CB -0.355 28.388 28.738 0.008 0.000 0.906 172 Q HN 0.181 nan 8.270 nan 0.000 0.426 173 V N -0.728 119.142 119.914 -0.073 0.000 2.255 173 V HA -0.340 3.778 4.120 -0.002 0.000 0.247 173 V C 2.105 178.111 176.094 -0.147 0.000 1.051 173 V CA 1.864 64.106 62.300 -0.097 0.000 1.018 173 V CB -0.591 31.183 31.823 -0.082 0.000 0.641 173 V HN 0.479 nan 8.190 nan 0.000 0.445 174 c N -0.446 118.004 118.600 -0.250 0.000 2.456 174 c HA -0.036 4.532 4.570 -0.002 0.000 0.279 174 c C 2.567 176.571 174.090 -0.142 0.000 1.427 174 c CA 0.314 56.474 56.329 -0.281 0.000 1.778 174 c CB -1.123 40.924 42.510 -0.773 0.000 1.842 174 c HN 0.617 nan 8.230 nan 0.000 0.531 175 E N 1.320 121.465 120.200 -0.092 0.000 2.106 175 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 175 E C 2.274 178.908 176.600 0.056 0.000 0.984 175 E CA 1.714 58.175 56.400 0.102 0.000 0.806 175 E CB -0.050 29.730 29.700 0.133 0.000 0.750 175 E HN 0.794 nan 8.360 nan 0.000 0.458 176 S N 0.359 116.049 115.700 -0.016 0.000 2.425 176 S HA -0.129 4.340 4.470 -0.002 0.000 0.225 176 S C 2.041 176.583 174.600 -0.096 0.000 1.024 176 S CA 0.655 58.833 58.200 -0.038 0.000 0.951 176 S CB 0.059 63.231 63.200 -0.047 0.000 0.796 176 S HN 0.022 nan 8.310 nan 0.000 0.498 177 Q N 0.652 120.337 119.800 -0.192 0.000 2.245 177 Q HA 0.246 4.585 4.340 -0.002 0.000 0.201 177 Q C 0.428 176.068 176.000 -0.600 0.000 0.955 177 Q CA 1.243 56.776 55.803 -0.450 0.000 0.870 177 Q CB -0.203 28.146 28.738 -0.649 0.000 0.945 177 Q HN 0.720 nan 8.270 nan 0.000 0.461 178 F N -0.965 119.020 119.950 0.058 0.000 2.817 178 F HA 0.342 4.868 4.527 -0.001 0.000 0.319 178 F C 0.483 176.357 175.800 0.123 0.000 1.136 178 F CA -0.200 57.874 58.000 0.123 0.000 1.177 178 F CB -0.349 38.800 39.000 0.248 0.000 1.088 178 F HN -0.085 nan 8.300 nan 0.000 0.520 179 Q N 0.919 120.842 119.800 0.206 0.000 3.834 179 Q HA 0.098 4.437 4.340 -0.002 0.000 0.400 179 Q C 1.047 177.143 176.000 0.160 0.000 1.021 179 Q CA 1.224 57.124 55.803 0.161 0.000 1.277 179 Q CB -0.597 28.193 28.738 0.086 0.000 1.112 179 Q HN 0.644 nan 8.270 nan 0.000 0.497 180 S N -0.172 115.628 115.700 0.167 0.000 1.418 180 S HA -0.206 4.263 4.470 -0.002 0.000 0.249 180 S C 1.826 176.491 174.600 0.109 0.000 0.734 180 S CA 1.620 59.886 58.200 0.110 0.000 1.154 180 S CB -1.582 61.660 63.200 0.069 0.000 1.302 180 S HN 1.408 nan 8.310 nan 0.000 0.500 181 S N -0.373 115.420 115.700 0.155 0.000 2.428 181 S HA 0.160 4.629 4.470 -0.002 0.000 0.230 181 S C 0.346 175.100 174.600 0.257 0.000 1.014 181 S CA 0.826 59.102 58.200 0.127 0.000 0.957 181 S CB -0.116 63.109 63.200 0.041 0.000 0.784 181 S HN 0.650 nan 8.310 nan 0.000 0.499 182 Y N 3.343 123.766 120.300 0.205 0.000 2.336 182 Y HA 0.447 4.996 4.550 -0.003 0.000 0.335 182 Y C -0.095 175.875 175.900 0.117 0.000 1.046 182 Y CA -1.074 57.137 58.100 0.185 0.000 1.198 182 Y CB 0.366 38.961 38.460 0.224 0.000 1.182 182 Y HN -0.040 nan 8.280 nan 0.000 0.502 183 N N 5.663 124.023 118.700 -0.567 0.000 2.573 183 N HA 0.149 4.888 4.740 -0.002 0.000 0.262 183 N C 0.421 175.549 175.510 -0.637 0.000 1.029 183 N CA -0.639 52.158 53.050 -0.422 0.000 0.882 183 N CB 0.800 39.173 38.487 -0.190 0.000 1.204 183 N HN 0.904 nan 8.380 nan 0.000 0.519 184 R N 2.565 122.775 120.500 -0.483 0.000 2.237 184 R HA 0.044 4.382 4.340 -0.002 0.000 0.219 184 R C 1.308 177.518 176.300 -0.150 0.000 1.080 184 R CA 1.412 57.339 56.100 -0.288 0.000 0.995 184 R CB -0.109 30.194 30.300 0.005 0.000 0.875 184 R HN 0.330 nan 8.270 nan 0.000 0.462 185 A N 2.267 125.002 122.820 -0.142 0.000 1.929 185 A HA -0.140 4.178 4.320 -0.002 0.000 0.216 185 A C 1.471 178.983 177.584 -0.119 0.000 1.176 185 A CA 1.252 53.226 52.037 -0.105 0.000 0.628 185 A CB -0.309 18.632 19.000 -0.098 0.000 0.816 185 A HN 0.651 nan 8.150 nan 0.000 0.444 186 N N -0.825 117.801 118.700 -0.123 0.000 2.197 186 N HA 0.185 4.924 4.740 -0.002 0.000 0.228 186 N C -0.462 175.076 175.510 0.047 0.000 1.212 186 N CA -0.093 52.919 53.050 -0.062 0.000 0.883 186 N CB 0.212 38.666 38.487 -0.054 0.000 1.107 186 N HN 0.484 nan 8.380 nan 0.000 0.519 187 E N -0.201 119.971 120.200 -0.048 0.000 2.408 187 E HA 0.526 4.875 4.350 -0.002 0.000 0.275 187 E C -1.076 175.593 176.600 0.114 0.000 0.935 187 E CA -0.745 55.663 56.400 0.015 0.000 0.775 187 E CB 2.458 32.092 29.700 -0.111 0.000 1.277 187 E HN 0.031 nan 8.360 nan 0.000 0.455 188 I N 0.745 121.472 120.570 0.261 0.000 2.646 188 I HA 0.365 4.534 4.170 -0.002 0.000 0.299 188 I C -0.781 175.535 176.117 0.331 0.000 1.036 188 I CA -0.998 60.465 61.300 0.272 0.000 1.074 188 I CB 1.849 39.926 38.000 0.129 0.000 1.258 188 I HN 0.466 nan 8.210 nan 0.000 0.430 189 c N 7.103 125.825 118.600 0.204 0.000 2.264 189 c HA 0.759 5.328 4.570 -0.002 0.000 0.324 189 c C -0.158 173.948 174.090 0.026 0.000 1.267 189 c CA -0.331 56.026 56.329 0.047 0.000 1.618 189 c CB -0.200 42.220 42.510 -0.150 0.000 2.278 189 c HN 0.582 nan 8.230 nan 0.000 0.499 190 V N 5.929 125.878 119.914 0.059 0.000 2.823 190 V HA 1.080 5.199 4.120 -0.002 0.000 0.312 190 V C -0.009 176.111 176.094 0.045 0.000 1.072 190 V CA 0.718 63.008 62.300 -0.015 0.000 0.937 190 V CB 1.497 33.194 31.823 -0.209 0.000 1.013 190 V HN 1.245 nan 8.190 nan 0.000 0.430 191 G N 2.041 110.843 108.800 0.004 0.000 2.667 191 G HA2 0.627 4.586 3.960 -0.002 0.000 0.081 191 G HA3 0.627 4.586 3.960 -0.002 0.000 0.081 191 G C 0.142 175.040 174.900 -0.003 0.000 1.105 191 G CA 0.926 46.038 45.100 0.021 0.000 1.326 191 G HN 2.264 nan 8.290 nan 0.000 0.603 203 D N -2.171 118.331 120.400 0.170 0.000 2.845 203 D HA -0.182 4.457 4.640 -0.002 0.000 0.167 203 D C 1.557 177.935 176.300 0.130 0.000 1.672 203 D CA 3.103 57.207 54.000 0.174 0.000 1.924 203 D CB -2.071 38.810 40.800 0.134 0.000 1.372 203 D HN 2.175 nan 8.370 nan 0.000 0.423 204 S N -0.390 115.356 115.700 0.077 0.000 2.600 204 S HA 0.525 4.994 4.470 -0.002 0.000 0.265 204 S C 1.247 175.902 174.600 0.092 0.000 1.325 204 S CA 0.302 58.554 58.200 0.087 0.000 1.002 204 S CB 1.610 64.933 63.200 0.205 0.000 0.921 204 S HN 1.821 nan 8.310 nan 0.000 0.554 205 G N 0.859 109.695 108.800 0.059 0.000 3.008 205 G HA2 0.474 4.433 3.960 -0.002 0.000 0.272 205 G HA3 0.474 4.433 3.960 -0.002 0.000 0.272 205 G C 0.484 175.517 174.900 0.222 0.000 0.764 205 G CA -0.408 44.745 45.100 0.088 0.000 2.029 205 G HN 0.968 nan 8.290 nan 0.000 0.587 206 G N 1.747 110.697 108.800 0.250 0.000 2.572 206 G HA2 0.566 4.525 3.960 -0.002 0.000 0.261 206 G HA3 0.566 4.525 3.960 -0.002 0.000 0.261 206 G C -2.371 172.734 174.900 0.342 0.000 1.197 206 G CA -1.056 44.248 45.100 0.340 0.000 0.870 206 G HN 0.345 nan 8.290 nan 0.000 0.548 207 P HA 0.240 nan 4.420 nan 0.000 0.284 207 P C -0.740 176.648 177.300 0.147 0.000 1.253 207 P CA -0.629 62.510 63.100 0.064 0.000 0.800 207 P CB 1.825 33.246 31.700 -0.466 0.000 0.961 208 L N 4.491 125.807 121.223 0.155 0.000 2.265 208 L HA 0.269 4.608 4.340 -0.002 0.000 0.288 208 L C -0.649 176.171 176.870 -0.083 0.000 1.058 208 L CA -0.361 54.483 54.840 0.008 0.000 0.809 208 L CB 0.864 42.745 42.059 -0.295 0.000 1.179 208 L HN 0.074 nan 8.230 nan 0.000 0.429 209 V N 5.169 125.056 119.914 -0.045 0.000 2.350 209 V HA 0.366 4.485 4.120 -0.002 0.000 0.276 209 V C -0.390 175.693 176.094 -0.017 0.000 1.028 209 V CA -0.424 61.833 62.300 -0.071 0.000 0.860 209 V CB 0.826 32.631 31.823 -0.030 0.000 0.990 209 V HN 0.900 nan 8.190 nan 0.000 0.453 210 c N 2.942 121.511 118.600 -0.051 0.000 2.455 210 c HA 0.500 5.069 4.570 -0.002 0.000 0.320 210 c C 0.736 174.812 174.090 -0.023 0.000 1.226 210 c CA -1.309 55.008 56.329 -0.021 0.000 1.569 210 c CB 1.215 43.703 42.510 -0.037 0.000 2.200 210 c HN 0.815 nan 8.230 nan 0.000 0.491 211 K N 2.307 122.708 120.400 0.002 0.000 3.311 211 K HA -0.202 4.117 4.320 -0.002 0.000 0.270 211 K C 0.696 177.283 176.600 -0.022 0.000 0.927 211 K CA 0.975 57.261 56.287 -0.003 0.000 0.706 211 K CB -1.552 30.947 32.500 -0.002 0.000 1.418 211 K HN 0.940 nan 8.250 nan 0.000 0.459 212 R N -5.229 115.253 120.500 -0.031 0.000 3.953 212 R HA -0.246 4.093 4.340 -0.002 0.000 0.340 212 R C 0.182 176.418 176.300 -0.107 0.000 1.195 212 R CA 1.494 57.560 56.100 -0.056 0.000 0.929 212 R CB -2.740 27.545 30.300 -0.025 0.000 1.402 212 R HN 1.081 nan 8.270 nan 0.000 0.540 213 A N -0.084 122.664 122.820 -0.120 0.000 2.469 213 A HA 0.831 5.150 4.320 -0.002 0.000 0.299 213 A C -0.347 177.115 177.584 -0.204 0.000 1.098 213 A CA -0.022 51.927 52.037 -0.147 0.000 0.737 213 A CB 1.646 20.600 19.000 -0.078 0.000 1.312 213 A HN 0.376 nan 8.150 nan 0.000 0.414 214 A N 0.550 123.218 122.820 -0.253 0.000 2.475 214 A HA 0.520 4.838 4.320 -0.002 0.000 0.293 214 A C 1.057 178.583 177.584 -0.097 0.000 1.252 214 A CA 0.427 52.279 52.037 -0.308 0.000 0.920 214 A CB -0.544 18.182 19.000 -0.457 0.000 1.125 214 A HN 1.892 nan 8.150 nan 0.000 0.528 215 A N 2.881 125.653 122.820 -0.081 0.000 1.956 215 A HA 0.527 4.845 4.320 -0.002 0.000 0.212 215 A C 1.243 178.856 177.584 0.050 0.000 1.188 215 A CA 1.210 53.237 52.037 -0.017 0.000 0.675 215 A CB -0.165 18.804 19.000 -0.051 0.000 0.845 215 A HN 1.294 nan 8.150 nan 0.000 0.455 216 G N -1.462 107.380 108.800 0.069 0.000 2.730 216 G HA2 0.583 4.542 3.960 -0.002 0.000 0.289 216 G HA3 0.583 4.542 3.960 -0.002 0.000 0.289 216 G C -1.323 173.805 174.900 0.380 0.000 1.341 216 G CA -0.606 44.645 45.100 0.252 0.000 0.932 216 G HN 0.128 nan 8.290 nan 0.000 0.481 217 I N 0.631 121.468 120.570 0.445 0.000 2.478 217 I HA 0.213 4.382 4.170 -0.002 0.000 0.287 217 I C -0.073 176.065 176.117 0.036 0.000 1.042 217 I CA -0.894 60.590 61.300 0.306 0.000 1.067 217 I CB 2.340 40.473 38.000 0.221 0.000 1.233 217 I HN 0.155 nan 8.210 nan 0.000 0.431 218 V N 5.118 124.914 119.914 -0.196 0.000 2.583 218 V HA -0.079 4.040 4.120 -0.002 0.000 0.302 218 V C 0.921 176.846 176.094 -0.281 0.000 1.033 218 V CA 0.952 62.834 62.300 -0.696 0.000 1.194 218 V CB 0.745 32.367 31.823 -0.336 0.000 0.879 218 V HN 0.980 nan 8.190 nan 0.000 0.482 219 S N 3.992 119.483 115.700 -0.348 0.000 3.249 219 S HA 0.326 4.794 4.470 -0.002 0.000 0.237 219 S C -0.148 174.426 174.600 -0.042 0.000 1.007 219 S CA 0.317 58.492 58.200 -0.042 0.000 0.811 219 S CB 0.480 63.666 63.200 -0.023 0.000 0.832 219 S HN 0.854 nan 8.310 nan 0.000 0.573 220 Y N -1.216 118.939 120.300 -0.241 0.000 2.609 220 Y HA 0.814 5.362 4.550 -0.003 0.000 0.336 220 Y C -0.187 175.580 175.900 -0.222 0.000 1.129 220 Y CA -0.671 57.278 58.100 -0.251 0.000 1.040 220 Y CB 0.691 38.974 38.460 -0.295 0.000 1.310 220 Y HN 0.259 nan 8.280 nan 0.000 0.460 221 G N 0.681 109.514 108.800 0.055 0.000 3.085 221 G HA2 0.560 4.519 3.960 -0.002 0.000 0.264 221 G HA3 0.560 4.519 3.960 -0.002 0.000 0.264 221 G C -1.578 173.519 174.900 0.329 0.000 1.206 221 G CA -1.158 44.026 45.100 0.141 0.000 0.809 221 G HN 0.692 nan 8.290 nan 0.000 0.592 226 S N -0.770 114.970 115.700 0.068 0.000 2.704 226 S HA 0.957 5.426 4.470 -0.002 0.000 0.296 226 S C 0.059 174.701 174.600 0.070 0.000 1.138 226 S CA 0.331 58.563 58.200 0.053 0.000 0.875 226 S CB 1.114 64.335 63.200 0.035 0.000 1.151 226 S HN 1.934 nan 8.310 nan 0.000 0.500 227 A N 1.456 124.307 122.820 0.052 0.000 2.332 227 A HA 0.747 5.066 4.320 -0.002 0.000 0.258 227 A C -2.383 175.226 177.584 0.040 0.000 1.087 227 A CA -1.099 50.972 52.037 0.057 0.000 0.802 227 A CB -0.528 18.491 19.000 0.032 0.000 1.042 227 A HN 0.578 nan 8.150 nan 0.000 0.489 228 P HA 0.338 nan 4.420 nan 0.000 0.278 228 P C -1.188 176.245 177.300 0.221 0.000 1.258 228 P CA -0.295 62.869 63.100 0.107 0.000 0.811 228 P CB 0.893 32.633 31.700 0.066 0.000 1.063 229 Q N -0.495 119.412 119.800 0.179 0.000 2.416 229 Q HA 0.687 5.026 4.340 -0.002 0.000 0.279 229 Q C -1.258 174.757 176.000 0.026 0.000 1.101 229 Q CA -1.260 54.602 55.803 0.098 0.000 0.830 229 Q CB 1.434 30.224 28.738 0.087 0.000 1.402 229 Q HN 0.103 nan 8.270 nan 0.000 0.445 230 V N 1.690 121.402 119.914 -0.337 0.000 2.459 230 V HA 0.483 4.602 4.120 -0.002 0.000 0.295 230 V C -1.116 174.846 176.094 -0.220 0.000 1.029 230 V CA -0.518 61.578 62.300 -0.339 0.000 0.874 230 V CB 0.779 31.983 31.823 -1.032 0.000 0.985 230 V HN 0.596 nan 8.190 nan 0.000 0.438 231 F N 1.213 121.118 119.950 -0.075 0.000 2.495 231 F HA 0.480 5.006 4.527 -0.003 0.000 0.327 231 F C 0.927 176.752 175.800 0.042 0.000 1.103 231 F CA -0.637 57.362 58.000 -0.001 0.000 0.949 231 F CB 1.890 40.909 39.000 0.032 0.000 1.142 231 F HN 0.384 nan 8.300 nan 0.000 0.457 232 T N 2.896 117.569 114.554 0.197 0.000 2.902 232 T HA 0.045 4.394 4.350 -0.002 0.000 0.301 232 T C 0.399 175.255 174.700 0.260 0.000 1.012 232 T CA -0.194 62.019 62.100 0.188 0.000 1.151 232 T CB 0.109 69.022 68.868 0.076 0.000 0.946 232 T HN 0.434 nan 8.240 nan 0.000 0.542 233 R N 3.577 124.243 120.500 0.277 0.000 2.272 233 R HA 0.215 4.554 4.340 -0.002 0.000 0.334 233 R C 0.972 177.458 176.300 0.311 0.000 1.117 233 R CA -0.293 55.941 56.100 0.225 0.000 0.966 233 R CB -0.054 30.323 30.300 0.127 0.000 1.049 233 R HN 0.536 nan 8.270 nan 0.000 0.477 234 V N 5.453 125.528 119.914 0.268 0.000 2.407 234 V HA -0.265 3.853 4.120 -0.002 0.000 0.248 234 V C 2.054 178.306 176.094 0.263 0.000 1.055 234 V CA 1.502 63.990 62.300 0.313 0.000 1.049 234 V CB -0.510 31.462 31.823 0.248 0.000 0.662 234 V HN 0.714 nan 8.190 nan 0.000 0.455 235 L N 0.309 121.617 121.223 0.141 0.000 2.127 235 L HA -0.154 4.185 4.340 -0.002 0.000 0.211 235 L C 2.394 179.272 176.870 0.014 0.000 1.089 235 L CA 2.022 56.902 54.840 0.066 0.000 0.757 235 L CB -0.652 41.416 42.059 0.015 0.000 0.899 235 L HN 0.288 nan 8.230 nan 0.000 0.434 236 S N -1.118 114.551 115.700 -0.052 0.000 2.474 236 S HA -0.033 4.436 4.470 -0.002 0.000 0.235 236 S C 1.166 175.463 174.600 -0.505 0.000 0.997 236 S CA 1.137 59.127 58.200 -0.350 0.000 0.949 236 S CB -0.329 62.510 63.200 -0.602 0.000 0.766 236 S HN 0.507 nan 8.310 nan 0.000 0.517 237 F N -0.883 119.121 119.950 0.090 0.000 2.706 237 F HA 0.308 4.834 4.527 -0.002 0.000 0.313 237 F C 1.649 177.594 175.800 0.242 0.000 1.096 237 F CA -0.349 57.762 58.000 0.184 0.000 1.219 237 F CB -0.155 38.954 39.000 0.181 0.000 1.051 237 F HN -0.090 nan 8.300 nan 0.000 0.568 238 V N -0.236 119.834 119.914 0.260 0.000 2.324 238 V HA -0.337 3.781 4.120 -0.002 0.000 0.250 238 V C 2.594 178.769 176.094 0.135 0.000 1.060 238 V CA 2.436 64.840 62.300 0.172 0.000 1.042 238 V CB -0.748 31.131 31.823 0.094 0.000 0.650 238 V HN 0.516 nan 8.190 nan 0.000 0.450 239 S N -1.166 114.617 115.700 0.138 0.000 2.356 239 S HA -0.288 4.180 4.470 -0.002 0.000 0.223 239 S C 1.732 176.422 174.600 0.150 0.000 1.032 239 S CA 1.855 60.118 58.200 0.106 0.000 1.005 239 S CB -0.605 62.648 63.200 0.089 0.000 0.867 239 S HN 0.740 nan 8.310 nan 0.000 0.449 240 W N 1.656 123.006 121.300 0.084 0.000 2.374 240 W HA 0.054 4.713 4.660 -0.001 0.000 0.288 240 W C 1.704 178.245 176.519 0.037 0.000 1.218 240 W CA 1.250 58.652 57.345 0.095 0.000 1.245 240 W CB -0.345 29.263 29.460 0.247 0.000 1.126 240 W HN 0.330 nan 8.180 nan 0.000 0.545 241 I N 0.891 121.481 120.570 0.034 0.000 2.179 241 I HA -0.320 3.849 4.170 -0.002 0.000 0.242 241 I C 2.309 178.178 176.117 -0.413 0.000 1.088 241 I CA 1.702 62.833 61.300 -0.282 0.000 1.357 241 I CB -0.535 37.471 38.000 0.009 0.000 1.051 241 I HN -0.111 nan 8.210 nan 0.000 0.409 242 K N 1.035 121.290 120.400 -0.243 0.000 2.057 242 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 242 K C 2.511 178.919 176.600 -0.321 0.000 1.049 242 K CA 1.935 58.069 56.287 -0.254 0.000 0.931 242 K CB -0.336 32.082 32.500 -0.137 0.000 0.714 242 K HN 0.281 nan 8.250 nan 0.000 0.440 243 K N 0.707 120.930 120.400 -0.294 0.000 2.155 243 K HA -0.060 4.259 4.320 -0.002 0.000 0.203 243 K C 2.086 178.449 176.600 -0.395 0.000 1.052 243 K CA 1.908 58.033 56.287 -0.270 0.000 0.948 243 K CB -1.268 31.136 32.500 -0.160 0.000 0.728 243 K HN 0.211 nan 8.250 nan 0.000 0.448 244 T N 0.976 115.156 114.554 -0.623 0.000 2.904 244 T HA -0.002 4.347 4.350 -0.002 0.000 0.267 244 T C 2.102 176.329 174.700 -0.787 0.000 1.059 244 T CA 1.406 63.094 62.100 -0.687 0.000 1.137 244 T CB -0.205 68.040 68.868 -1.038 0.000 0.879 244 T HN 0.436 nan 8.240 nan 0.000 0.467 245 M N 0.967 120.039 119.600 -0.881 0.000 2.254 245 M HA 0.018 4.496 4.480 -0.002 0.000 0.265 245 M C 2.885 178.755 176.300 -0.717 0.000 1.066 245 M CA 1.317 55.916 55.300 -1.170 0.000 1.123 245 M CB -0.334 31.516 32.600 -1.250 0.000 1.388 245 M HN 0.285 nan 8.290 nan 0.000 0.425 246 K N -0.745 119.361 120.400 -0.490 0.000 2.243 246 K HA 0.023 4.342 4.320 -0.002 0.000 0.201 246 K C 0.570 177.073 176.600 -0.161 0.000 1.051 246 K CA 0.874 57.004 56.287 -0.262 0.000 0.970 246 K CB -0.636 31.762 32.500 -0.171 0.000 0.755 246 K HN 0.501 nan 8.250 nan 0.000 0.465 247 H N 0.000 119.001 119.070 -0.115 0.000 2.539 247 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 247 H CA 0.000 56.004 56.048 -0.073 0.000 1.023 247 H CB 0.000 29.745 29.762 -0.029 0.000 1.292 247 H HN 0.000 nan 8.280 nan 0.000 0.496