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 2hak_1_H DATA FIRST_RESID 47 DATA SEQUENCE QPHIGNYRLQ KTIGKGNFAK VKLARHVLTG REVAVKIIDK TQLNPTSLQK DATA SEQUENCE LFREVRIMKI LNHPNIVKLF EVIETEKTLY LVMEYASGGE VFDYLVAHGR DATA SEQUENCE MKEKEARAKF RQIVSAVQYC HQKYIVHRDL KAENLLLDGD MNIKIADFGF DATA SEQUENCE SNEFTVXXXX XXXXXXXXXX XXXXXXXXXX XGPEVDVWSL GVILYTLVSG DATA SEQUENCE SLPFDXXXXX XXXXXXXXXX XRIPFYMSTD CENLLKKLLV LNPIKRGSLE DATA SEQUENCE QIMKDRWMNV GHEEEELKPY TEPDPDFNDT KRIDIMVTMG FARDEINDAL DATA SEQUENCE INQKYDEVMA TYILLGRK 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 47 Q HA 0.000 nan 4.340 nan 0.000 0.214 47 Q C 0.000 176.100 176.000 0.166 0.000 1.003 47 Q CA 0.000 55.868 55.803 0.108 0.000 1.022 47 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 48 P HA 0.582 nan 4.420 nan 0.000 0.277 48 P C -1.059 176.412 177.300 0.285 0.000 1.271 48 P CA 0.048 63.259 63.100 0.185 0.000 0.795 48 P CB 0.610 32.375 31.700 0.108 0.000 1.101 49 H N -0.423 118.649 119.070 0.003 0.000 3.149 49 H HA 0.294 4.851 4.556 0.001 0.000 0.334 49 H C -0.700 174.601 175.328 -0.045 0.000 1.000 49 H CA -0.546 55.496 56.048 -0.009 0.000 1.415 49 H CB 1.339 31.088 29.762 -0.020 0.000 1.819 49 H HN 0.186 nan 8.280 nan 0.000 0.486 50 I N 0.639 121.180 120.570 -0.048 0.000 2.707 50 I HA 0.454 4.624 4.170 0.001 0.000 0.309 50 I C 1.615 177.718 176.117 -0.025 0.000 1.001 50 I CA -0.142 61.069 61.300 -0.149 0.000 1.129 50 I CB 0.717 38.343 38.000 -0.622 0.000 1.308 50 I HN 0.802 nan 8.210 nan 0.000 0.466 51 G N 2.816 111.607 108.800 -0.015 0.000 2.699 51 G HA2 -0.369 3.592 3.960 0.001 0.000 0.408 51 G HA3 -0.369 3.592 3.960 0.001 0.000 0.408 51 G C 0.752 175.614 174.900 -0.063 0.000 1.112 51 G CA 1.131 46.240 45.100 0.014 0.000 0.885 51 G HN 0.760 nan 8.290 nan 0.000 0.690 52 N N 0.598 119.156 118.700 -0.237 0.000 2.295 52 N HA 0.232 4.973 4.740 0.001 0.000 0.221 52 N C -0.631 174.454 175.510 -0.708 0.000 1.129 52 N CA 0.262 53.023 53.050 -0.483 0.000 0.836 52 N CB 0.253 38.404 38.487 -0.560 0.000 1.040 52 N HN 0.462 nan 8.380 nan 0.000 0.494 53 Y N 0.273 120.490 120.300 -0.139 0.000 2.487 53 Y HA 0.395 4.946 4.550 0.001 0.000 0.337 53 Y C 0.708 176.372 175.900 -0.393 0.000 1.076 53 Y CA -1.147 56.850 58.100 -0.170 0.000 1.115 53 Y CB 1.629 40.055 38.460 -0.056 0.000 1.235 53 Y HN -0.209 nan 8.280 nan 0.000 0.468 54 R N 3.575 123.952 120.500 -0.205 0.000 2.288 54 R HA 0.480 4.821 4.340 0.001 0.000 0.326 54 R C -1.623 174.629 176.300 -0.080 0.000 0.959 54 R CA -0.483 55.419 56.100 -0.330 0.000 0.834 54 R CB 0.394 30.489 30.300 -0.343 0.000 1.157 54 R HN 0.799 nan 8.270 nan 0.000 0.470 55 L N 4.477 125.675 121.223 -0.043 0.000 2.453 55 L HA 0.097 4.438 4.340 0.001 0.000 0.272 55 L C 0.517 177.387 176.870 0.001 0.000 1.182 55 L CA 0.382 55.220 54.840 -0.003 0.000 0.858 55 L CB 0.842 42.916 42.059 0.025 0.000 1.120 55 L HN 0.712 nan 8.230 nan 0.000 0.474 56 Q N 1.804 121.596 119.800 -0.013 0.000 3.226 56 Q HA 0.315 4.656 4.340 0.001 0.000 0.276 56 Q C -0.649 175.342 176.000 -0.016 0.000 1.029 56 Q CA -1.193 54.602 55.803 -0.014 0.000 0.854 56 Q CB 0.967 29.687 28.738 -0.031 0.000 1.567 56 Q HN 0.355 nan 8.270 nan 0.000 0.481 57 K N 1.297 121.687 120.400 -0.018 0.000 2.441 57 K HA -0.164 4.157 4.320 0.001 0.000 0.256 57 K C -0.870 175.718 176.600 -0.021 0.000 1.051 57 K CA 0.471 56.748 56.287 -0.016 0.000 1.154 57 K CB 0.027 32.514 32.500 -0.022 0.000 0.768 57 K HN 0.389 nan 8.250 nan 0.000 0.482 58 T N 4.886 119.439 114.554 -0.002 0.000 2.930 58 T HA 0.143 4.493 4.350 0.001 0.000 0.306 58 T C 1.346 176.050 174.700 0.007 0.000 1.045 58 T CA 0.148 62.250 62.100 0.004 0.000 1.134 58 T CB 0.219 69.095 68.868 0.014 0.000 0.961 58 T HN 0.628 nan 8.240 nan 0.000 0.545 59 I N 0.292 120.869 120.570 0.011 0.000 4.471 59 I HA 0.513 4.684 4.170 0.001 0.000 0.326 59 I C 0.955 177.102 176.117 0.050 0.000 1.300 59 I CA -0.495 60.828 61.300 0.038 0.000 1.237 59 I CB 0.561 38.596 38.000 0.058 0.000 1.195 59 I HN 0.563 nan 8.210 nan 0.000 0.427 60 G N 2.713 111.539 108.800 0.042 0.000 2.666 60 G HA2 0.454 4.414 3.960 0.001 0.000 0.303 60 G HA3 0.454 4.414 3.960 0.001 0.000 0.303 60 G C -1.538 173.381 174.900 0.032 0.000 1.412 60 G CA -0.470 44.656 45.100 0.044 0.000 0.979 60 G HN 0.036 nan 8.290 nan 0.000 0.507 61 K N 1.842 122.256 120.400 0.024 0.000 2.206 61 K HA 0.762 5.083 4.320 0.001 0.000 0.264 61 K C -0.363 176.237 176.600 0.002 0.000 0.967 61 K CA -0.491 55.801 56.287 0.009 0.000 0.844 61 K CB 1.713 34.215 32.500 0.002 0.000 1.099 61 K HN 0.668 nan 8.250 nan 0.000 0.441 62 G N 2.322 111.114 108.800 -0.013 0.000 2.690 62 G HA2 0.138 4.098 3.960 0.001 0.000 0.291 62 G HA3 0.138 4.098 3.960 0.001 0.000 0.291 62 G C 0.117 174.953 174.900 -0.107 0.000 1.403 62 G CA -0.707 44.379 45.100 -0.024 0.000 0.864 62 G HN 0.741 nan 8.290 nan 0.000 0.480 63 N N -0.858 117.722 118.700 -0.199 0.000 2.192 63 N HA -0.087 4.654 4.740 0.001 0.000 0.188 63 N C 0.565 175.540 175.510 -0.892 0.000 1.013 63 N CA 1.479 54.179 53.050 -0.582 0.000 0.863 63 N CB -0.040 37.995 38.487 -0.753 0.000 0.990 63 N HN 0.425 nan 8.380 nan 0.000 0.430 64 F N -1.354 118.636 119.950 0.067 0.000 2.915 64 F HA 0.460 4.988 4.527 0.001 0.000 0.347 64 F C 0.133 176.005 175.800 0.119 0.000 1.104 64 F CA -0.518 57.547 58.000 0.108 0.000 1.126 64 F CB 0.607 39.708 39.000 0.169 0.000 1.145 64 F HN -0.148 nan 8.300 nan 0.000 0.541 65 A N 0.453 123.383 122.820 0.183 0.000 2.556 65 A HA 0.791 5.112 4.320 0.001 0.000 0.294 65 A C -1.244 176.372 177.584 0.053 0.000 1.091 65 A CA -0.722 51.383 52.037 0.114 0.000 0.704 65 A CB 2.153 21.246 19.000 0.155 0.000 1.300 65 A HN 0.045 nan 8.150 nan 0.000 0.406 66 K N 0.359 120.777 120.400 0.031 0.000 2.426 66 K HA 0.717 5.037 4.320 0.001 0.000 0.251 66 K C -1.826 174.792 176.600 0.030 0.000 0.941 66 K CA -0.526 55.776 56.287 0.026 0.000 0.808 66 K CB 2.368 34.880 32.500 0.019 0.000 1.265 66 K HN 0.502 nan 8.250 nan 0.000 0.432 67 V N 3.803 123.736 119.914 0.032 0.000 2.487 67 V HA 0.447 4.567 4.120 0.001 0.000 0.298 67 V C -0.642 175.462 176.094 0.016 0.000 1.028 67 V CA -0.939 61.378 62.300 0.029 0.000 0.860 67 V CB 1.601 33.447 31.823 0.038 0.000 0.991 67 V HN 0.644 nan 8.190 nan 0.000 0.427 68 K N 3.090 123.494 120.400 0.006 0.000 2.203 68 K HA 0.589 4.909 4.320 0.001 0.000 0.251 68 K C -0.644 175.909 176.600 -0.078 0.000 0.944 68 K CA -0.914 55.362 56.287 -0.018 0.000 0.829 68 K CB 2.858 35.363 32.500 0.009 0.000 1.125 68 K HN 0.490 nan 8.250 nan 0.000 0.430 69 L N 1.456 122.599 121.223 -0.134 0.000 2.472 69 L HA 0.467 4.807 4.340 0.001 0.000 0.260 69 L C -0.493 176.298 176.870 -0.133 0.000 1.209 69 L CA 0.587 55.280 54.840 -0.244 0.000 0.817 69 L CB 0.826 42.676 42.059 -0.348 0.000 1.106 69 L HN 0.843 nan 8.230 nan 0.000 0.479 70 A N 3.201 125.952 122.820 -0.115 0.000 2.583 70 A HA 0.691 5.011 4.320 0.001 0.000 0.292 70 A C -1.362 176.247 177.584 0.041 0.000 1.045 70 A CA -0.746 51.278 52.037 -0.022 0.000 0.672 70 A CB 0.935 19.929 19.000 -0.010 0.000 1.283 70 A HN 0.719 nan 8.150 nan 0.000 0.419 71 R N 0.895 121.448 120.500 0.088 0.000 2.562 71 R HA 0.511 4.851 4.340 0.001 0.000 0.298 71 R C -0.815 175.611 176.300 0.209 0.000 0.961 71 R CA -0.465 55.706 56.100 0.118 0.000 0.881 71 R CB 1.052 31.378 30.300 0.044 0.000 1.159 71 R HN 0.908 nan 8.270 nan 0.000 0.450 72 H N 4.822 123.969 119.070 0.128 0.000 2.723 72 H HA 0.066 4.623 4.556 0.001 0.000 0.294 72 H C 0.658 175.933 175.328 -0.088 0.000 1.079 72 H CA -0.038 56.002 56.048 -0.013 0.000 1.411 72 H CB 1.804 31.578 29.762 0.020 0.000 1.439 72 H HN 0.550 nan 8.280 nan 0.000 0.474 73 V N 6.488 126.178 119.914 -0.374 0.000 2.626 73 V HA -0.179 3.941 4.120 0.001 0.000 0.252 73 V C 1.853 177.787 176.094 -0.266 0.000 1.067 73 V CA 1.338 63.486 62.300 -0.254 0.000 1.081 73 V CB -0.386 31.315 31.823 -0.203 0.000 0.686 73 V HN 0.773 nan 8.190 nan 0.000 0.468 74 L N 0.743 121.659 121.223 -0.513 0.000 2.044 74 L HA -0.057 4.283 4.340 0.001 0.000 0.205 74 L C 2.619 179.469 176.870 -0.033 0.000 1.075 74 L CA 2.161 56.850 54.840 -0.252 0.000 0.747 74 L CB -0.965 40.957 42.059 -0.227 0.000 0.903 74 L HN 0.608 nan 8.230 nan 0.000 0.435 75 T N -5.075 109.546 114.554 0.112 0.000 2.971 75 T HA 0.299 4.650 4.350 0.001 0.000 0.252 75 T C 1.414 176.157 174.700 0.073 0.000 1.022 75 T CA 0.523 62.698 62.100 0.126 0.000 0.980 75 T CB 1.006 69.972 68.868 0.163 0.000 1.044 75 T HN 0.425 nan 8.240 nan 0.000 0.501 76 G N 1.619 110.465 108.800 0.078 0.000 2.176 76 G HA2 -0.235 3.725 3.960 0.001 0.000 0.253 76 G HA3 -0.235 3.725 3.960 0.001 0.000 0.253 76 G C 0.091 175.030 174.900 0.065 0.000 0.979 76 G CA -0.265 44.865 45.100 0.050 0.000 0.641 76 G HN 0.648 nan 8.290 nan 0.000 0.530 77 R N 1.323 121.872 120.500 0.082 0.000 2.537 77 R HA 0.479 4.820 4.340 0.001 0.000 0.280 77 R C 0.477 176.834 176.300 0.095 0.000 1.058 77 R CA -0.142 55.986 56.100 0.047 0.000 1.057 77 R CB 0.381 30.644 30.300 -0.063 0.000 0.973 77 R HN 0.261 nan 8.270 nan 0.000 0.438 78 E N 1.860 122.120 120.200 0.100 0.000 2.338 78 E HA 0.231 4.582 4.350 0.001 0.000 0.272 78 E C -0.272 176.426 176.600 0.162 0.000 1.029 78 E CA -0.202 56.267 56.400 0.116 0.000 0.872 78 E CB 1.037 30.824 29.700 0.146 0.000 1.015 78 E HN 0.372 nan 8.360 nan 0.000 0.417 79 V N -1.700 118.281 119.914 0.112 0.000 3.130 79 V HA 0.893 5.013 4.120 0.001 0.000 0.310 79 V C -0.642 175.466 176.094 0.024 0.000 1.158 79 V CA -1.256 61.148 62.300 0.173 0.000 1.029 79 V CB 1.888 33.805 31.823 0.155 0.000 1.057 79 V HN 0.625 nan 8.190 nan 0.000 0.436 80 A N 1.604 124.470 122.820 0.076 0.000 2.292 80 A HA 0.833 5.154 4.320 0.001 0.000 0.319 80 A C -0.485 177.078 177.584 -0.034 0.000 1.206 80 A CA -0.638 51.394 52.037 -0.008 0.000 0.835 80 A CB 1.240 20.287 19.000 0.077 0.000 1.164 80 A HN 1.484 nan 8.150 nan 0.000 0.505 81 V N 3.188 123.072 119.914 -0.050 0.000 2.328 81 V HA 0.283 4.404 4.120 0.001 0.000 0.278 81 V C 0.306 176.417 176.094 0.027 0.000 1.021 81 V CA -0.658 61.628 62.300 -0.024 0.000 0.838 81 V CB 1.056 32.863 31.823 -0.027 0.000 0.999 81 V HN 0.891 nan 8.190 nan 0.000 0.447 82 K N 4.812 125.226 120.400 0.023 0.000 2.312 82 K HA 0.509 4.829 4.320 0.001 0.000 0.287 82 K C -0.725 175.876 176.600 0.002 0.000 1.062 82 K CA -0.290 56.006 56.287 0.015 0.000 0.934 82 K CB 0.570 33.070 32.500 -0.001 0.000 1.027 82 K HN 0.597 nan 8.250 nan 0.000 0.478 83 I N 5.771 126.332 120.570 -0.016 0.000 2.353 83 I HA 0.284 4.454 4.170 0.001 0.000 0.293 83 I C -0.218 175.806 176.117 -0.154 0.000 0.992 83 I CA -0.559 60.659 61.300 -0.137 0.000 1.268 83 I CB 1.175 39.139 38.000 -0.060 0.000 1.387 83 I HN 0.454 nan 8.210 nan 0.000 0.478 84 I N 5.005 125.420 120.570 -0.258 0.000 2.517 84 I HA 0.128 4.298 4.170 0.001 0.000 0.280 84 I C -0.701 175.302 176.117 -0.190 0.000 1.061 84 I CA -0.516 60.668 61.300 -0.193 0.000 1.091 84 I CB 1.581 39.405 38.000 -0.294 0.000 1.205 84 I HN 0.487 nan 8.210 nan 0.000 0.459 85 D N 6.142 126.489 120.400 -0.088 0.000 2.363 85 D HA 0.045 4.685 4.640 0.001 0.000 0.263 85 D C 1.016 177.297 176.300 -0.031 0.000 1.258 85 D CA 0.425 54.394 54.000 -0.051 0.000 0.907 85 D CB 0.955 41.758 40.800 0.005 0.000 1.107 85 D HN 0.387 nan 8.370 nan 0.000 0.495 86 K N 1.649 122.015 120.400 -0.057 0.000 2.228 86 K HA -0.040 4.281 4.320 0.001 0.000 0.202 86 K C 0.879 177.483 176.600 0.006 0.000 1.051 86 K CA 0.771 57.034 56.287 -0.041 0.000 0.960 86 K CB -0.151 32.330 32.500 -0.032 0.000 0.743 86 K HN 0.533 nan 8.250 nan 0.000 0.458 87 T N -0.519 114.045 114.554 0.017 0.000 4.219 87 T HA 0.272 4.622 4.350 0.001 0.000 0.263 87 T C 0.641 175.364 174.700 0.039 0.000 1.217 87 T CA 0.256 62.372 62.100 0.027 0.000 1.145 87 T CB 0.651 69.534 68.868 0.026 0.000 1.298 87 T HN 0.320 nan 8.240 nan 0.000 0.999 88 Q N 1.302 121.125 119.800 0.039 0.000 1.835 88 Q HA 0.306 4.646 4.340 0.001 0.000 0.166 88 Q C 0.434 176.447 176.000 0.022 0.000 0.676 88 Q CA -0.253 55.580 55.803 0.049 0.000 0.752 88 Q CB -0.153 28.644 28.738 0.098 0.000 1.193 88 Q HN 0.685 nan 8.270 nan 0.000 0.372 89 L N 4.149 125.379 121.223 0.012 0.000 2.290 89 L HA 0.369 4.710 4.340 0.001 0.000 0.284 89 L C 0.385 177.250 176.870 -0.008 0.000 1.078 89 L CA -0.997 53.834 54.840 -0.015 0.000 0.815 89 L CB 0.934 42.990 42.059 -0.004 0.000 1.162 89 L HN 0.611 nan 8.230 nan 0.000 0.435 90 N N 5.191 123.875 118.700 -0.028 0.000 2.231 90 N HA 0.017 4.758 4.740 0.001 0.000 0.223 90 N C -1.912 173.597 175.510 -0.002 0.000 1.329 90 N CA -1.042 51.997 53.050 -0.018 0.000 0.889 90 N CB -0.191 38.275 38.487 -0.035 0.000 1.125 90 N HN 0.332 nan 8.380 nan 0.000 0.447 91 P HA -0.172 nan 4.420 nan 0.000 0.216 91 P C 1.294 178.605 177.300 0.018 0.000 1.150 91 P CA 2.123 65.233 63.100 0.016 0.000 0.837 91 P CB -0.238 31.467 31.700 0.008 0.000 0.786 92 T N -4.181 110.371 114.554 -0.004 0.000 3.088 92 T HA 0.102 4.453 4.350 0.001 0.000 0.259 92 T C 1.906 176.600 174.700 -0.010 0.000 1.122 92 T CA 0.770 62.864 62.100 -0.009 0.000 1.095 92 T CB -0.803 68.047 68.868 -0.030 0.000 0.930 92 T HN -0.066 nan 8.240 nan 0.000 0.508 93 S N 1.153 116.845 115.700 -0.013 0.000 2.377 93 S HA 0.241 4.712 4.470 0.001 0.000 0.223 93 S C 1.774 176.443 174.600 0.115 0.000 1.030 93 S CA 0.660 58.870 58.200 0.017 0.000 0.970 93 S CB -0.357 62.811 63.200 -0.054 0.000 0.830 93 S HN 0.429 nan 8.310 nan 0.000 0.473 94 L N 1.354 122.611 121.223 0.057 0.000 2.275 94 L HA -0.091 4.250 4.340 0.001 0.000 0.215 94 L C 2.585 179.528 176.870 0.123 0.000 1.119 94 L CA 0.897 55.762 54.840 0.043 0.000 0.790 94 L CB -0.379 41.748 42.059 0.113 0.000 0.919 94 L HN 0.318 nan 8.230 nan 0.000 0.443 95 Q N 0.005 119.866 119.800 0.101 0.000 1.993 95 Q HA -0.232 4.108 4.340 0.001 0.000 0.202 95 Q C 2.243 178.284 176.000 0.068 0.000 0.984 95 Q CA 1.652 57.511 55.803 0.093 0.000 0.837 95 Q CB -0.001 28.761 28.738 0.039 0.000 0.902 95 Q HN 0.339 nan 8.270 nan 0.000 0.423 96 K N 0.218 120.648 120.400 0.051 0.000 2.032 96 K HA -0.250 4.070 4.320 0.001 0.000 0.218 96 K C 2.114 178.743 176.600 0.048 0.000 1.054 96 K CA 1.595 57.911 56.287 0.048 0.000 0.941 96 K CB -0.470 32.077 32.500 0.079 0.000 0.720 96 K HN 0.126 nan 8.250 nan 0.000 0.449 97 L N 0.282 121.526 121.223 0.035 0.000 2.043 97 L HA -0.176 4.165 4.340 0.001 0.000 0.212 97 L C 1.902 178.562 176.870 -0.350 0.000 1.075 97 L CA 1.807 56.437 54.840 -0.349 0.000 0.752 97 L CB -0.363 41.150 42.059 -0.911 0.000 0.891 97 L HN 0.072 nan 8.230 nan 0.000 0.432 98 F N -0.605 119.281 119.950 -0.107 0.000 2.664 98 F HA 0.160 4.687 4.527 0.001 0.000 0.296 98 F C 2.665 178.406 175.800 -0.097 0.000 1.125 98 F CA 1.032 58.970 58.000 -0.103 0.000 1.444 98 F CB -0.812 38.140 39.000 -0.080 0.000 1.114 98 F HN 0.068 nan 8.300 nan 0.000 0.576 99 R N 0.464 120.995 120.500 0.052 0.000 2.193 99 R HA 0.002 4.342 4.340 0.001 0.000 0.213 99 R C 1.794 178.008 176.300 -0.144 0.000 1.055 99 R CA 1.396 57.478 56.100 -0.029 0.000 0.995 99 R CB -1.248 29.035 30.300 -0.028 0.000 0.893 99 R HN 0.377 nan 8.270 nan 0.000 0.459 100 E N 0.192 120.273 120.200 -0.200 0.000 2.046 100 E HA -0.077 4.274 4.350 0.001 0.000 0.190 100 E C 2.065 178.612 176.600 -0.089 0.000 0.982 100 E CA 1.178 57.391 56.400 -0.312 0.000 0.800 100 E CB -0.048 29.470 29.700 -0.303 0.000 0.756 100 E HN 0.274 nan 8.360 nan 0.000 0.449 101 V N 1.418 121.291 119.914 -0.069 0.000 2.469 101 V HA -0.274 3.847 4.120 0.001 0.000 0.251 101 V C 2.387 178.440 176.094 -0.069 0.000 1.064 101 V CA 1.822 64.090 62.300 -0.054 0.000 1.066 101 V CB -0.493 31.314 31.823 -0.026 0.000 0.667 101 V HN 0.188 nan 8.190 nan 0.000 0.461 102 R N -0.263 120.209 120.500 -0.046 0.000 2.081 102 R HA -0.120 4.221 4.340 0.001 0.000 0.235 102 R C 2.220 178.478 176.300 -0.069 0.000 1.131 102 R CA 1.666 57.736 56.100 -0.050 0.000 0.960 102 R CB -0.275 30.012 30.300 -0.022 0.000 0.856 102 R HN 0.460 nan 8.270 nan 0.000 0.436 103 I N 0.329 120.842 120.570 -0.096 0.000 2.142 103 I HA -0.327 3.843 4.170 0.001 0.000 0.240 103 I C 2.402 178.470 176.117 -0.082 0.000 1.078 103 I CA 1.498 62.717 61.300 -0.135 0.000 1.343 103 I CB -0.157 37.648 38.000 -0.325 0.000 1.046 103 I HN 0.244 nan 8.210 nan 0.000 0.405 104 M N 0.092 119.673 119.600 -0.033 0.000 2.108 104 M HA -0.291 4.190 4.480 0.001 0.000 0.257 104 M C 2.143 178.395 176.300 -0.080 0.000 1.071 104 M CA 1.854 57.126 55.300 -0.046 0.000 1.093 104 M CB -0.525 32.050 32.600 -0.042 0.000 1.345 104 M HN 0.133 nan 8.290 nan 0.000 0.403 105 K N 0.232 120.533 120.400 -0.165 0.000 2.283 105 K HA -0.126 4.195 4.320 0.001 0.000 0.202 105 K C 1.446 178.072 176.600 0.043 0.000 1.048 105 K CA 1.097 57.224 56.287 -0.267 0.000 0.948 105 K CB -0.204 32.001 32.500 -0.492 0.000 0.742 105 K HN 0.481 nan 8.250 nan 0.000 0.458 106 I N -2.254 118.355 120.570 0.064 0.000 4.057 106 I HA 0.088 4.259 4.170 0.001 0.000 0.334 106 I C 0.180 176.425 176.117 0.214 0.000 1.308 106 I CA -0.044 61.346 61.300 0.151 0.000 1.125 106 I CB -0.038 38.036 38.000 0.124 0.000 1.034 106 I HN -0.183 nan 8.210 nan 0.000 0.401 107 L N 3.516 124.853 121.223 0.190 0.000 2.600 107 L HA 0.210 4.550 4.340 0.001 0.000 0.278 107 L C 0.206 177.234 176.870 0.264 0.000 1.139 107 L CA 0.381 55.402 54.840 0.302 0.000 0.933 107 L CB -0.523 41.653 42.059 0.194 0.000 1.266 107 L HN 0.328 nan 8.230 nan 0.000 0.471 108 N N 3.212 122.105 118.700 0.322 0.000 2.844 108 N HA 0.129 4.869 4.740 0.001 0.000 0.268 108 N C -1.281 174.217 175.510 -0.019 0.000 1.574 108 N CA -0.207 52.950 53.050 0.178 0.000 0.838 108 N CB 0.410 39.042 38.487 0.242 0.000 1.177 108 N HN 0.548 nan 8.380 nan 0.000 0.495 109 H N 1.107 119.963 119.070 -0.357 0.000 2.851 109 H HA 0.429 4.985 4.556 0.001 0.000 0.372 109 H C -2.277 172.771 175.328 -0.467 0.000 1.158 109 H CA -1.466 54.124 56.048 -0.764 0.000 1.159 109 H CB 2.664 31.727 29.762 -1.166 0.000 1.757 109 H HN 0.087 nan 8.280 nan 0.000 0.546 110 P HA 0.116 nan 4.420 nan 0.000 0.245 110 P C -0.232 177.047 177.300 -0.034 0.000 1.212 110 P CA 0.651 63.639 63.100 -0.186 0.000 0.774 110 P CB 0.216 31.788 31.700 -0.214 0.000 0.999 111 N N -0.862 117.958 118.700 0.200 0.000 2.235 111 N HA 0.228 4.968 4.740 0.001 0.000 0.231 111 N C -0.106 175.362 175.510 -0.069 0.000 1.177 111 N CA -0.139 52.938 53.050 0.045 0.000 0.874 111 N CB 0.462 38.971 38.487 0.037 0.000 1.097 111 N HN 0.100 nan 8.380 nan 0.000 0.518 112 I N 1.039 121.571 120.570 -0.064 0.000 2.493 112 I HA 0.239 4.410 4.170 0.001 0.000 0.298 112 I C 0.187 176.270 176.117 -0.057 0.000 0.998 112 I CA -1.433 59.822 61.300 -0.075 0.000 1.137 112 I CB 1.932 39.902 38.000 -0.050 0.000 1.310 112 I HN -0.166 nan 8.210 nan 0.000 0.445 113 V N 5.396 125.264 119.914 -0.077 0.000 2.485 113 V HA 0.177 4.298 4.120 0.001 0.000 0.287 113 V C 0.397 176.413 176.094 -0.130 0.000 1.022 113 V CA -0.124 62.116 62.300 -0.100 0.000 1.067 113 V CB 0.620 32.381 31.823 -0.102 0.000 0.967 113 V HN 0.661 nan 8.190 nan 0.000 0.479 114 K N 4.300 124.598 120.400 -0.170 0.000 2.295 114 K HA 0.280 4.601 4.320 0.001 0.000 0.270 114 K C -0.465 175.908 176.600 -0.378 0.000 1.011 114 K CA -0.420 55.754 56.287 -0.187 0.000 0.953 114 K CB 1.266 33.668 32.500 -0.162 0.000 0.956 114 K HN 0.842 nan 8.250 nan 0.000 0.477 115 L N 3.336 124.456 121.223 -0.172 0.000 2.334 115 L HA 0.264 4.604 4.340 0.001 0.000 0.277 115 L C 0.083 176.960 176.870 0.012 0.000 1.075 115 L CA 0.393 55.151 54.840 -0.136 0.000 0.804 115 L CB 0.578 42.646 42.059 0.015 0.000 1.174 115 L HN 0.570 nan 8.230 nan 0.000 0.438 116 F N 1.156 121.240 119.950 0.223 0.000 2.602 116 F HA 0.416 4.943 4.527 0.001 0.000 0.284 116 F C 0.656 176.579 175.800 0.204 0.000 1.111 116 F CA -0.174 57.920 58.000 0.155 0.000 1.405 116 F CB 0.095 39.133 39.000 0.063 0.000 1.121 116 F HN 0.558 nan 8.300 nan 0.000 0.603 117 E N -0.252 120.220 120.200 0.454 0.000 2.380 117 E HA 0.505 4.855 4.350 0.001 0.000 0.281 117 E C -1.983 174.817 176.600 0.332 0.000 0.999 117 E CA -0.483 56.163 56.400 0.410 0.000 0.800 117 E CB 2.502 32.432 29.700 0.382 0.000 1.228 117 E HN -0.226 nan 8.360 nan 0.000 0.436 118 V N 4.575 124.679 119.914 0.316 0.000 2.376 118 V HA 0.433 4.553 4.120 0.001 0.000 0.287 118 V C -0.250 175.982 176.094 0.229 0.000 1.015 118 V CA -0.531 61.903 62.300 0.224 0.000 0.834 118 V CB 0.965 32.890 31.823 0.170 0.000 1.001 118 V HN 0.526 nan 8.190 nan 0.000 0.428 119 I N 4.058 124.778 120.570 0.250 0.000 2.321 119 I HA 0.494 4.665 4.170 0.001 0.000 0.291 119 I C 0.128 176.433 176.117 0.314 0.000 0.998 119 I CA -0.101 61.356 61.300 0.261 0.000 1.227 119 I CB 1.344 39.481 38.000 0.228 0.000 1.368 119 I HN 0.587 nan 8.210 nan 0.000 0.466 120 E N 5.258 125.599 120.200 0.235 0.000 2.216 120 E HA 0.355 4.705 4.350 0.001 0.000 0.260 120 E C -0.486 176.215 176.600 0.168 0.000 0.880 120 E CA -0.346 56.174 56.400 0.199 0.000 0.765 120 E CB 1.843 31.647 29.700 0.174 0.000 1.174 120 E HN 0.762 nan 8.360 nan 0.000 0.417 121 T N 0.787 115.441 114.554 0.166 0.000 2.960 121 T HA 0.277 4.628 4.350 0.001 0.000 0.279 121 T C 0.899 175.654 174.700 0.092 0.000 1.171 121 T CA -0.193 61.984 62.100 0.128 0.000 0.952 121 T CB 0.314 69.270 68.868 0.147 0.000 2.127 121 T HN 0.267 nan 8.240 nan 0.000 0.573 122 E N 0.015 120.259 120.200 0.074 0.000 2.140 122 E HA 0.220 4.570 4.350 0.001 0.000 0.191 122 E C 2.162 178.792 176.600 0.049 0.000 0.973 122 E CA 0.665 57.099 56.400 0.057 0.000 0.829 122 E CB 0.091 29.819 29.700 0.046 0.000 0.781 122 E HN 0.525 nan 8.360 nan 0.000 0.466 123 K N -0.592 119.833 120.400 0.042 0.000 2.313 123 K HA 0.131 4.452 4.320 0.001 0.000 0.197 123 K C 0.561 177.150 176.600 -0.018 0.000 1.061 123 K CA 0.673 56.972 56.287 0.021 0.000 0.980 123 K CB 0.876 33.392 32.500 0.026 0.000 0.888 123 K HN 0.016 nan 8.250 nan 0.000 0.502 124 T N -0.032 114.498 114.554 -0.040 0.000 2.907 124 T HA 0.508 4.858 4.350 0.001 0.000 0.292 124 T C -1.804 172.763 174.700 -0.221 0.000 1.043 124 T CA -0.857 61.134 62.100 -0.182 0.000 1.003 124 T CB 1.391 70.098 68.868 -0.268 0.000 1.084 124 T HN -0.069 nan 8.240 nan 0.000 0.483 125 L N 4.293 125.305 121.223 -0.352 0.000 2.356 125 L HA 0.659 5.000 4.340 0.001 0.000 0.277 125 L C -1.903 174.749 176.870 -0.363 0.000 0.996 125 L CA -0.729 53.962 54.840 -0.249 0.000 0.822 125 L CB 1.199 43.119 42.059 -0.232 0.000 1.256 125 L HN 0.759 nan 8.230 nan 0.000 0.413 126 Y N 5.522 125.823 120.300 0.001 0.000 2.335 126 Y HA 0.606 5.157 4.550 0.001 0.000 0.338 126 Y C -0.498 175.396 175.900 -0.009 0.000 0.977 126 Y CA -0.675 57.423 58.100 -0.004 0.000 1.114 126 Y CB 1.513 39.989 38.460 0.026 0.000 1.182 126 Y HN 0.365 nan 8.280 nan 0.000 0.463 127 L N 4.889 126.168 121.223 0.094 0.000 2.318 127 L HA 0.501 4.842 4.340 0.001 0.000 0.277 127 L C -0.888 175.993 176.870 0.017 0.000 1.008 127 L CA -0.890 53.975 54.840 0.040 0.000 0.846 127 L CB 1.178 43.225 42.059 -0.019 0.000 1.220 127 L HN 0.370 nan 8.230 nan 0.000 0.423 128 V N 5.612 125.539 119.914 0.022 0.000 2.364 128 V HA 0.487 4.607 4.120 0.001 0.000 0.272 128 V C 0.336 176.429 176.094 -0.001 0.000 1.036 128 V CA -0.175 62.095 62.300 -0.050 0.000 0.880 128 V CB 1.224 32.932 31.823 -0.191 0.000 0.991 128 V HN 0.825 nan 8.190 nan 0.000 0.460 129 M N 2.484 122.036 119.600 -0.080 0.000 2.843 129 M HA 0.680 5.161 4.480 0.001 0.000 0.273 129 M C -0.620 175.492 176.300 -0.314 0.000 1.286 129 M CA -0.896 54.177 55.300 -0.380 0.000 0.807 129 M CB 2.119 34.585 32.600 -0.223 0.000 1.684 129 M HN 0.414 nan 8.290 nan 0.000 0.458 130 E N 1.084 121.003 120.200 -0.469 0.000 2.338 130 E HA 0.120 4.470 4.350 0.001 0.000 0.272 130 E C -1.848 174.846 176.600 0.157 0.000 1.029 130 E CA -0.419 55.941 56.400 -0.067 0.000 0.872 130 E CB 0.786 30.413 29.700 -0.122 0.000 1.015 130 E HN 0.549 nan 8.360 nan 0.000 0.417 131 Y N 3.345 123.719 120.300 0.123 0.000 2.365 131 Y HA 0.382 4.932 4.550 0.001 0.000 0.340 131 Y C -0.691 175.237 175.900 0.048 0.000 1.016 131 Y CA -1.319 56.825 58.100 0.073 0.000 1.196 131 Y CB 0.851 39.363 38.460 0.086 0.000 1.167 131 Y HN 0.483 nan 8.280 nan 0.000 0.509 132 A N 4.737 127.375 122.820 -0.303 0.000 2.444 132 A HA 0.377 4.697 4.320 0.001 0.000 0.332 132 A C 0.926 178.058 177.584 -0.754 0.000 1.430 132 A CA 0.074 51.854 52.037 -0.428 0.000 0.975 132 A CB -0.467 18.435 19.000 -0.163 0.000 1.147 132 A HN 0.918 nan 8.150 nan 0.000 0.524 133 S N 1.734 116.862 115.700 -0.953 0.000 2.481 133 S HA -0.017 4.454 4.470 0.001 0.000 0.231 133 S C 1.488 175.948 174.600 -0.233 0.000 0.996 133 S CA 1.068 58.799 58.200 -0.781 0.000 0.942 133 S CB -0.068 62.857 63.200 -0.458 0.000 0.768 133 S HN 0.884 nan 8.310 nan 0.000 0.520 134 G N 0.667 109.354 108.800 -0.188 0.000 2.880 134 G HA2 0.471 4.432 3.960 0.001 0.000 0.209 134 G HA3 0.471 4.432 3.960 0.001 0.000 0.209 134 G C 0.910 175.807 174.900 -0.005 0.000 1.157 134 G CA 0.049 45.109 45.100 -0.067 0.000 0.779 134 G HN 1.123 nan 8.290 nan 0.000 0.539 135 G N 0.065 108.857 108.800 -0.013 0.000 2.752 135 G HA2 -0.221 3.740 3.960 0.001 0.000 0.234 135 G HA3 -0.221 3.740 3.960 0.001 0.000 0.234 135 G C -0.190 174.735 174.900 0.041 0.000 1.367 135 G CA -0.272 44.851 45.100 0.039 0.000 0.879 135 G HN 0.488 nan 8.290 nan 0.000 0.563 136 E N -1.096 119.148 120.200 0.073 0.000 2.392 136 E HA 0.332 4.682 4.350 0.001 0.000 0.259 136 E C 1.477 178.147 176.600 0.116 0.000 1.108 136 E CA -0.219 56.234 56.400 0.089 0.000 0.916 136 E CB 1.483 31.259 29.700 0.126 0.000 0.989 136 E HN 0.348 nan 8.360 nan 0.000 0.432 137 V N 1.648 121.634 119.914 0.119 0.000 2.323 137 V HA -0.226 3.894 4.120 0.001 0.000 0.244 137 V C 1.659 177.889 176.094 0.228 0.000 1.041 137 V CA 1.602 63.983 62.300 0.137 0.000 1.025 137 V CB -0.403 31.478 31.823 0.097 0.000 0.656 137 V HN 0.656 nan 8.190 nan 0.000 0.451 138 F N 1.091 121.093 119.950 0.086 0.000 2.365 138 F HA -0.113 4.415 4.527 0.001 0.000 0.300 138 F C 2.062 177.918 175.800 0.094 0.000 1.090 138 F CA 1.377 59.431 58.000 0.089 0.000 1.408 138 F CB -0.226 38.818 39.000 0.073 0.000 1.060 138 F HN 0.259 nan 8.300 nan 0.000 0.534 139 D N -0.986 119.446 120.400 0.053 0.000 2.183 139 D HA -0.210 4.431 4.640 0.001 0.000 0.203 139 D C 1.901 178.198 176.300 -0.004 0.000 0.969 139 D CA 1.038 55.018 54.000 -0.034 0.000 0.842 139 D CB -0.563 40.267 40.800 0.050 0.000 0.957 139 D HN 0.395 nan 8.370 nan 0.000 0.484 140 Y N 1.701 121.979 120.300 -0.038 0.000 2.181 140 Y HA -0.141 4.409 4.550 0.001 0.000 0.288 140 Y C 2.192 178.077 175.900 -0.025 0.000 1.146 140 Y CA 1.240 59.309 58.100 -0.051 0.000 1.164 140 Y CB -0.254 38.130 38.460 -0.128 0.000 0.982 140 Y HN -0.115 nan 8.280 nan 0.000 0.515 141 L N -1.609 119.672 121.223 0.096 0.000 2.093 141 L HA -0.172 4.168 4.340 0.001 0.000 0.208 141 L C 2.317 179.093 176.870 -0.158 0.000 1.085 141 L CA 0.793 55.630 54.840 -0.005 0.000 0.755 141 L CB -0.920 41.163 42.059 0.041 0.000 0.904 141 L HN 0.028 nan 8.230 nan 0.000 0.435 142 V N 0.398 120.125 119.914 -0.312 0.000 2.490 142 V HA -0.253 3.868 4.120 0.001 0.000 0.250 142 V C 2.482 178.465 176.094 -0.186 0.000 1.061 142 V CA 1.938 64.052 62.300 -0.310 0.000 1.064 142 V CB -0.573 31.009 31.823 -0.402 0.000 0.670 142 V HN 0.507 nan 8.190 nan 0.000 0.461 143 A N -2.669 120.062 122.820 -0.149 0.000 2.267 143 A HA 0.065 4.385 4.320 0.001 0.000 0.213 143 A C 1.620 179.009 177.584 -0.324 0.000 1.192 143 A CA 0.419 52.352 52.037 -0.173 0.000 0.851 143 A CB -0.199 18.736 19.000 -0.109 0.000 0.881 143 A HN 0.705 nan 8.150 nan 0.000 0.494 144 H N -1.420 117.446 119.070 -0.341 0.000 3.540 144 H HA 0.301 4.858 4.556 0.001 0.000 0.259 144 H C 1.140 176.358 175.328 -0.183 0.000 1.197 144 H CA 0.089 55.937 56.048 -0.334 0.000 1.136 144 H CB 0.680 30.058 29.762 -0.641 0.000 1.605 144 H HN 0.589 nan 8.280 nan 0.000 0.657 145 G N 2.903 111.675 108.800 -0.047 0.000 2.894 145 G HA2 -0.331 3.629 3.960 0.001 0.000 0.247 145 G HA3 -0.331 3.629 3.960 0.001 0.000 0.247 145 G C 0.046 174.942 174.900 -0.006 0.000 1.442 145 G CA -0.229 44.849 45.100 -0.037 0.000 0.897 145 G HN 0.590 nan 8.290 nan 0.000 0.550 146 R N -0.894 119.584 120.500 -0.037 0.000 2.457 146 R HA 0.081 4.422 4.340 0.001 0.000 0.274 146 R C 0.743 177.027 176.300 -0.027 0.000 0.935 146 R CA 0.778 56.841 56.100 -0.061 0.000 1.115 146 R CB -0.053 30.154 30.300 -0.156 0.000 0.860 146 R HN 0.525 nan 8.270 nan 0.000 0.426 147 M N 1.764 121.359 119.600 -0.009 0.000 2.274 147 M HA 0.224 4.705 4.480 0.001 0.000 0.344 147 M C 0.883 177.161 176.300 -0.037 0.000 1.161 147 M CA -0.072 55.236 55.300 0.013 0.000 1.126 147 M CB 1.301 33.926 32.600 0.042 0.000 1.522 147 M HN 0.827 nan 8.290 nan 0.000 0.461 148 K N 1.642 122.028 120.400 -0.024 0.000 2.485 148 K HA 0.008 4.329 4.320 0.001 0.000 0.277 148 K C 0.611 177.222 176.600 0.018 0.000 0.990 148 K CA 0.250 56.517 56.287 -0.033 0.000 0.994 148 K CB -0.306 32.181 32.500 -0.021 0.000 0.906 148 K HN 0.865 nan 8.250 nan 0.000 0.488 149 E N 1.185 121.411 120.200 0.044 0.000 2.219 149 E HA -0.241 4.109 4.350 0.001 0.000 0.198 149 E C 2.615 179.291 176.600 0.127 0.000 0.998 149 E CA 1.974 58.482 56.400 0.180 0.000 0.818 149 E CB -0.061 29.789 29.700 0.249 0.000 0.741 149 E HN 0.747 nan 8.360 nan 0.000 0.477 150 K N 1.298 121.717 120.400 0.032 0.000 2.021 150 K HA -0.116 4.205 4.320 0.001 0.000 0.205 150 K C 1.715 178.309 176.600 -0.010 0.000 1.047 150 K CA 1.247 57.520 56.287 -0.024 0.000 0.943 150 K CB -0.795 31.683 32.500 -0.037 0.000 0.725 150 K HN 0.144 nan 8.250 nan 0.000 0.439 151 E N -0.053 120.150 120.200 0.004 0.000 2.187 151 E HA -0.210 4.140 4.350 0.001 0.000 0.199 151 E C 2.124 178.743 176.600 0.032 0.000 1.004 151 E CA 1.254 57.657 56.400 0.005 0.000 0.813 151 E CB -0.190 29.511 29.700 0.002 0.000 0.736 151 E HN 0.565 nan 8.360 nan 0.000 0.468 152 A N 1.010 123.881 122.820 0.085 0.000 1.970 152 A HA -0.101 4.220 4.320 0.001 0.000 0.216 152 A C 2.103 179.828 177.584 0.235 0.000 1.170 152 A CA 1.071 53.207 52.037 0.165 0.000 0.645 152 A CB -0.362 18.763 19.000 0.209 0.000 0.816 152 A HN 0.220 nan 8.150 nan 0.000 0.447 153 R N -0.067 120.479 120.500 0.077 0.000 2.148 153 R HA -0.024 4.317 4.340 0.001 0.000 0.227 153 R C 2.072 178.364 176.300 -0.013 0.000 1.103 153 R CA 1.355 57.356 56.100 -0.165 0.000 0.983 153 R CB -0.362 29.553 30.300 -0.642 0.000 0.874 153 R HN 0.373 nan 8.270 nan 0.000 0.451 154 A N 1.300 124.132 122.820 0.021 0.000 1.873 154 A HA -0.127 4.194 4.320 0.001 0.000 0.215 154 A C 1.974 179.577 177.584 0.032 0.000 1.186 154 A CA 1.498 53.551 52.037 0.027 0.000 0.616 154 A CB -0.242 18.769 19.000 0.019 0.000 0.823 154 A HN 0.251 nan 8.150 nan 0.000 0.442 155 K N -1.357 119.080 120.400 0.061 0.000 2.097 155 K HA 0.028 4.349 4.320 0.001 0.000 0.205 155 K C 1.517 178.211 176.600 0.157 0.000 1.050 155 K CA 1.095 57.426 56.287 0.073 0.000 0.938 155 K CB -0.378 32.152 32.500 0.050 0.000 0.718 155 K HN 0.445 nan 8.250 nan 0.000 0.442 156 F N 1.325 121.306 119.950 0.051 0.000 2.293 156 F HA 0.009 4.537 4.527 0.001 0.000 0.297 156 F C 1.780 177.608 175.800 0.046 0.000 1.089 156 F CA 0.924 58.979 58.000 0.092 0.000 1.377 156 F CB 0.068 39.220 39.000 0.253 0.000 1.051 156 F HN -0.116 nan 8.300 nan 0.000 0.511 157 R N -0.160 120.365 120.500 0.041 0.000 2.091 157 R HA -0.209 4.132 4.340 0.001 0.000 0.238 157 R C 2.179 178.423 176.300 -0.093 0.000 1.136 157 R CA 2.018 58.065 56.100 -0.089 0.000 0.959 157 R CB -0.482 29.728 30.300 -0.150 0.000 0.856 157 R HN 0.429 nan 8.270 nan 0.000 0.437 158 Q N 0.314 120.081 119.800 -0.054 0.000 1.969 158 Q HA -0.085 4.255 4.340 0.001 0.000 0.198 158 Q C 2.311 178.264 176.000 -0.078 0.000 0.978 158 Q CA 1.234 57.016 55.803 -0.036 0.000 0.830 158 Q CB -0.159 28.565 28.738 -0.024 0.000 0.896 158 Q HN 0.299 nan 8.270 nan 0.000 0.431 159 I N 0.495 121.003 120.570 -0.104 0.000 2.130 159 I HA -0.389 3.781 4.170 0.001 0.000 0.241 159 I C 2.325 178.310 176.117 -0.220 0.000 1.023 159 I CA 1.481 62.685 61.300 -0.160 0.000 1.293 159 I CB -0.587 37.332 38.000 -0.136 0.000 1.001 159 I HN 0.095 nan 8.210 nan 0.000 0.407 160 V N -0.250 119.477 119.914 -0.311 0.000 2.379 160 V HA -0.256 3.865 4.120 0.001 0.000 0.245 160 V C 2.585 178.616 176.094 -0.105 0.000 1.044 160 V CA 2.038 64.173 62.300 -0.275 0.000 1.036 160 V CB -0.261 31.306 31.823 -0.427 0.000 0.664 160 V HN 0.477 nan 8.190 nan 0.000 0.453 161 S N 0.055 115.725 115.700 -0.050 0.000 2.365 161 S HA -0.253 4.218 4.470 0.001 0.000 0.225 161 S C 2.145 176.757 174.600 0.020 0.000 1.039 161 S CA 1.931 60.184 58.200 0.088 0.000 1.033 161 S CB -0.344 62.965 63.200 0.182 0.000 0.887 161 S HN 0.627 nan 8.310 nan 0.000 0.447 162 A N 0.578 123.278 122.820 -0.201 0.000 1.877 162 A HA -0.002 4.319 4.320 0.001 0.000 0.216 162 A C 2.372 179.878 177.584 -0.130 0.000 1.186 162 A CA 1.806 53.573 52.037 -0.450 0.000 0.620 162 A CB -1.031 17.752 19.000 -0.362 0.000 0.822 162 A HN 0.462 nan 8.150 nan 0.000 0.443 163 V N 0.100 119.973 119.914 -0.069 0.000 2.358 163 V HA -0.248 3.872 4.120 0.001 0.000 0.246 163 V C 2.763 178.951 176.094 0.156 0.000 1.047 163 V CA 2.122 64.453 62.300 0.053 0.000 1.035 163 V CB -0.670 31.144 31.823 -0.014 0.000 0.658 163 V HN 0.690 nan 8.190 nan 0.000 0.452 164 Q N -0.714 119.173 119.800 0.145 0.000 2.167 164 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 164 Q C 2.184 178.288 176.000 0.173 0.000 0.970 164 Q CA 1.959 57.880 55.803 0.196 0.000 0.855 164 Q CB -0.242 28.584 28.738 0.148 0.000 0.911 164 Q HN 0.791 nan 8.270 nan 0.000 0.438 165 Y N 0.081 120.410 120.300 0.049 0.000 2.293 165 Y HA -0.204 4.346 4.550 0.001 0.000 0.291 165 Y C 2.383 178.297 175.900 0.023 0.000 1.137 165 Y CA 1.408 59.558 58.100 0.083 0.000 1.202 165 Y CB -0.526 38.004 38.460 0.116 0.000 0.990 165 Y HN 0.177 nan 8.280 nan 0.000 0.537 166 C N 0.431 119.690 119.300 -0.069 0.000 2.398 166 C HA -0.237 4.224 4.460 0.001 0.000 0.276 166 C C 2.653 177.268 174.990 -0.624 0.000 1.222 166 C CA 1.556 60.403 59.018 -0.285 0.000 1.746 166 C CB -1.371 26.249 27.740 -0.200 0.000 2.039 166 C HN 0.652 nan 8.230 nan 0.000 0.470 167 H N 0.196 119.083 119.070 -0.305 0.000 2.421 167 H HA -0.121 4.436 4.556 0.001 0.000 0.298 167 H C 2.287 177.470 175.328 -0.243 0.000 1.087 167 H CA 1.446 57.312 56.048 -0.302 0.000 1.330 167 H CB -0.520 29.145 29.762 -0.162 0.000 1.388 167 H HN 0.669 nan 8.280 nan 0.000 0.526 168 Q N 0.179 119.909 119.800 -0.118 0.000 2.226 168 Q HA -0.095 4.245 4.340 0.001 0.000 0.204 168 Q C 1.918 177.824 176.000 -0.157 0.000 0.975 168 Q CA 0.971 56.704 55.803 -0.116 0.000 0.866 168 Q CB 0.304 28.975 28.738 -0.113 0.000 0.915 168 Q HN 0.252 nan 8.270 nan 0.000 0.440 169 K N -0.700 119.557 120.400 -0.237 0.000 2.313 169 K HA 0.078 4.399 4.320 0.001 0.000 0.197 169 K C 0.031 176.679 176.600 0.079 0.000 1.061 169 K CA 0.422 56.649 56.287 -0.101 0.000 0.980 169 K CB 0.893 33.301 32.500 -0.154 0.000 0.888 169 K HN 0.167 nan 8.250 nan 0.000 0.502 170 Y N -2.111 118.093 120.300 -0.160 0.000 2.689 170 Y HA 0.456 5.007 4.550 0.001 0.000 0.333 170 Y C -0.819 174.968 175.900 -0.189 0.000 1.208 170 Y CA -1.692 56.322 58.100 -0.143 0.000 1.055 170 Y CB 0.584 38.972 38.460 -0.119 0.000 1.304 170 Y HN -0.320 nan 8.280 nan 0.000 0.455 171 I N 3.464 123.925 120.570 -0.182 0.000 2.308 171 I HA 0.203 4.374 4.170 0.001 0.000 0.293 171 I C -0.202 175.544 176.117 -0.618 0.000 1.078 171 I CA -0.636 60.449 61.300 -0.358 0.000 1.292 171 I CB 0.780 38.641 38.000 -0.232 0.000 1.423 171 I HN 0.465 nan 8.210 nan 0.000 0.493 172 V N 7.570 127.084 119.914 -0.667 0.000 2.479 172 V HA 0.005 4.125 4.120 0.001 0.000 0.281 172 V C 1.474 177.311 176.094 -0.428 0.000 1.031 172 V CA -0.075 61.831 62.300 -0.657 0.000 1.038 172 V CB 0.183 31.428 31.823 -0.965 0.000 0.981 172 V HN 0.611 nan 8.190 nan 0.000 0.478 173 H N 4.972 124.004 119.070 -0.064 0.000 2.562 173 H HA 0.183 4.739 4.556 0.001 0.000 0.267 173 H C 0.844 176.178 175.328 0.011 0.000 0.959 173 H CA 0.382 56.419 56.048 -0.018 0.000 1.204 173 H CB 0.437 30.194 29.762 -0.008 0.000 1.430 173 H HN 0.593 nan 8.280 nan 0.000 0.545 174 R N 1.305 121.882 120.500 0.128 0.000 2.867 174 R HA 0.224 4.565 4.340 0.001 0.000 0.268 174 R C -0.948 175.490 176.300 0.230 0.000 1.014 174 R CA -0.920 55.271 56.100 0.152 0.000 0.946 174 R CB 0.795 31.182 30.300 0.145 0.000 1.208 174 R HN -0.047 nan 8.270 nan 0.000 0.477 175 D N 0.634 121.162 120.400 0.213 0.000 2.548 175 D HA -0.033 4.608 4.640 0.001 0.000 0.231 175 D C 0.016 176.511 176.300 0.326 0.000 1.142 175 D CA -0.449 53.704 54.000 0.255 0.000 0.866 175 D CB 0.453 41.339 40.800 0.144 0.000 1.190 175 D HN 0.321 nan 8.370 nan 0.000 0.469 176 L N 1.535 122.923 121.223 0.275 0.000 2.525 176 L HA 0.101 4.442 4.340 0.001 0.000 0.278 176 L C 0.410 177.286 176.870 0.010 0.000 1.218 176 L CA 0.797 55.599 54.840 -0.063 0.000 0.878 176 L CB -0.194 41.647 42.059 -0.363 0.000 1.127 176 L HN 0.708 nan 8.230 nan 0.000 0.492 177 K N 3.809 124.208 120.400 -0.001 0.000 2.508 177 K HA 0.725 5.046 4.320 0.001 0.000 0.260 177 K C 0.465 177.063 176.600 -0.003 0.000 0.949 177 K CA -0.294 56.001 56.287 0.014 0.000 0.834 177 K CB 1.233 33.764 32.500 0.050 0.000 1.365 177 K HN 0.462 nan 8.250 nan 0.000 0.437 178 A N 2.136 124.948 122.820 -0.014 0.000 1.900 178 A HA -0.327 3.993 4.320 0.001 0.000 0.225 178 A C 1.768 179.377 177.584 0.042 0.000 1.414 178 A CA 2.502 54.540 52.037 0.001 0.000 0.702 178 A CB -1.152 17.833 19.000 -0.025 0.000 0.845 178 A HN 0.988 nan 8.150 nan 0.000 0.478 179 E N 0.822 121.050 120.200 0.048 0.000 2.455 179 E HA -0.188 4.162 4.350 0.001 0.000 0.202 179 E C 1.010 177.628 176.600 0.029 0.000 1.045 179 E CA 1.468 57.900 56.400 0.052 0.000 0.872 179 E CB -1.170 28.565 29.700 0.059 0.000 0.792 179 E HN 0.863 nan 8.360 nan 0.000 0.542 180 N N 0.286 118.991 118.700 0.009 0.000 2.422 180 N HA 0.110 4.850 4.740 0.001 0.000 0.181 180 N C -0.006 175.478 175.510 -0.044 0.000 1.080 180 N CA -0.003 53.033 53.050 -0.023 0.000 0.893 180 N CB 0.249 38.709 38.487 -0.046 0.000 0.973 180 N HN 0.078 nan 8.380 nan 0.000 0.456 181 L N 2.275 123.485 121.223 -0.022 0.000 2.264 181 L HA 0.458 4.799 4.340 0.001 0.000 0.287 181 L C -0.789 176.079 176.870 -0.003 0.000 1.039 181 L CA -0.347 54.480 54.840 -0.022 0.000 0.829 181 L CB 0.669 42.728 42.059 -0.000 0.000 1.211 181 L HN -0.022 nan 8.230 nan 0.000 0.427 182 L N 3.897 125.104 121.223 -0.027 0.000 2.323 182 L HA 0.637 4.978 4.340 0.001 0.000 0.265 182 L C -0.619 176.213 176.870 -0.064 0.000 1.012 182 L CA -0.771 54.050 54.840 -0.031 0.000 0.820 182 L CB 2.395 44.433 42.059 -0.036 0.000 1.334 182 L HN 0.398 nan 8.230 nan 0.000 0.427 183 L N 1.200 122.374 121.223 -0.082 0.000 2.322 183 L HA 0.383 4.723 4.340 0.001 0.000 0.281 183 L C -0.222 176.565 176.870 -0.139 0.000 1.014 183 L CA -0.709 54.058 54.840 -0.121 0.000 0.815 183 L CB 1.474 43.434 42.059 -0.165 0.000 1.247 183 L HN 0.623 nan 8.230 nan 0.000 0.421 184 D N 1.931 122.249 120.400 -0.137 0.000 2.356 184 D HA 0.045 4.686 4.640 0.001 0.000 0.258 184 D C 1.163 177.377 176.300 -0.144 0.000 1.279 184 D CA -0.202 53.703 54.000 -0.160 0.000 1.016 184 D CB 0.617 41.349 40.800 -0.112 0.000 1.107 184 D HN 0.529 nan 8.370 nan 0.000 0.544 185 G N -1.635 107.088 108.800 -0.128 0.000 2.920 185 G HA2 -0.002 3.959 3.960 0.001 0.000 0.208 185 G HA3 -0.002 3.959 3.960 0.001 0.000 0.208 185 G C -0.015 174.851 174.900 -0.057 0.000 1.159 185 G CA -0.092 44.958 45.100 -0.084 0.000 0.784 185 G HN 0.383 nan 8.290 nan 0.000 0.535 186 D N -0.260 120.100 120.400 -0.065 0.000 2.670 186 D HA 0.245 4.886 4.640 0.001 0.000 0.255 186 D C 1.158 177.411 176.300 -0.077 0.000 1.286 186 D CA -0.610 53.358 54.000 -0.055 0.000 0.830 186 D CB 0.571 41.346 40.800 -0.041 0.000 1.065 186 D HN -0.051 nan 8.370 nan 0.000 0.486 187 M N 0.206 119.740 119.600 -0.110 0.000 2.703 187 M HA -0.243 4.237 4.480 0.001 0.000 0.186 187 M C -0.888 175.326 176.300 -0.143 0.000 0.582 187 M CA 0.220 55.420 55.300 -0.167 0.000 0.578 187 M CB -1.396 31.096 32.600 -0.181 0.000 2.115 187 M HN 0.021 nan 8.290 nan 0.000 0.611 188 N N 0.549 119.185 118.700 -0.107 0.000 2.530 188 N HA 0.310 5.050 4.740 0.001 0.000 0.277 188 N C 0.158 175.613 175.510 -0.091 0.000 1.168 188 N CA -0.303 52.695 53.050 -0.087 0.000 0.979 188 N CB 0.822 39.270 38.487 -0.065 0.000 1.141 188 N HN 0.279 nan 8.380 nan 0.000 0.459 189 I N 1.879 122.405 120.570 -0.074 0.000 2.529 189 I HA 0.079 4.250 4.170 0.001 0.000 0.284 189 I C 0.483 176.560 176.117 -0.067 0.000 1.082 189 I CA 0.217 61.475 61.300 -0.070 0.000 1.406 189 I CB 0.312 38.279 38.000 -0.056 0.000 1.405 189 I HN 0.173 nan 8.210 nan 0.000 0.548 190 K N 7.469 127.826 120.400 -0.072 0.000 2.545 190 K HA 0.517 4.838 4.320 0.001 0.000 0.252 190 K C -0.793 175.762 176.600 -0.076 0.000 0.948 190 K CA -0.592 55.652 56.287 -0.071 0.000 0.827 190 K CB 2.509 34.967 32.500 -0.071 0.000 1.128 190 K HN 0.442 nan 8.250 nan 0.000 0.429 191 I N 1.921 122.438 120.570 -0.088 0.000 2.440 191 I HA 0.360 4.531 4.170 0.001 0.000 0.294 191 I C -0.039 176.028 176.117 -0.083 0.000 0.995 191 I CA -0.296 60.952 61.300 -0.088 0.000 1.306 191 I CB 1.477 39.411 38.000 -0.110 0.000 1.407 191 I HN 0.609 nan 8.210 nan 0.000 0.501 192 A N 3.952 126.719 122.820 -0.089 0.000 2.422 192 A HA 0.545 4.866 4.320 0.001 0.000 0.302 192 A C -0.642 176.825 177.584 -0.195 0.000 1.041 192 A CA -0.475 51.477 52.037 -0.143 0.000 0.708 192 A CB 0.924 19.860 19.000 -0.107 0.000 1.257 192 A HN 0.811 nan 8.150 nan 0.000 0.414 193 D N 0.061 120.180 120.400 -0.469 0.000 2.746 193 D HA -0.165 4.476 4.640 0.001 0.000 0.236 193 D C -0.444 175.712 176.300 -0.241 0.000 1.129 193 D CA 1.148 54.681 54.000 -0.779 0.000 0.691 193 D CB -1.290 39.333 40.800 -0.296 0.000 1.077 193 D HN 0.535 nan 8.370 nan 0.000 0.432 194 F N 1.158 120.963 119.950 -0.242 0.000 2.471 194 F HA 0.441 4.969 4.527 0.001 0.000 0.365 194 F C 1.548 177.496 175.800 0.248 0.000 1.095 194 F CA 0.199 58.211 58.000 0.021 0.000 1.174 194 F CB 0.411 39.416 39.000 0.009 0.000 1.105 194 F HN 0.276 nan 8.300 nan 0.000 0.535 195 G N 5.083 114.136 108.800 0.422 0.000 2.184 195 G HA2 -0.312 3.649 3.960 0.001 0.000 0.264 195 G HA3 -0.312 3.649 3.960 0.001 0.000 0.264 195 G C 0.345 175.487 174.900 0.404 0.000 0.975 195 G CA 0.010 45.245 45.100 0.226 0.000 0.642 195 G HN 0.622 nan 8.290 nan 0.000 0.536 196 F N 1.388 121.409 119.950 0.118 0.000 2.450 196 F HA 0.460 4.988 4.527 0.001 0.000 0.339 196 F C 1.509 177.351 175.800 0.070 0.000 1.146 196 F CA 0.006 58.058 58.000 0.087 0.000 1.267 196 F CB 0.934 39.978 39.000 0.075 0.000 1.178 196 F HN 0.159 nan 8.300 nan 0.000 0.585 197 S N 1.422 117.209 115.700 0.144 0.000 2.573 197 S HA -0.048 4.422 4.470 0.001 0.000 0.277 197 S C 0.898 175.520 174.600 0.037 0.000 1.346 197 S CA -0.512 57.708 58.200 0.033 0.000 1.034 197 S CB 0.267 63.407 63.200 -0.100 0.000 0.879 197 S HN 0.706 nan 8.310 nan 0.000 0.528 198 N N 1.440 120.142 118.700 0.003 0.000 2.609 198 N HA -0.084 4.656 4.740 0.001 0.000 0.190 198 N C 1.507 177.002 175.510 -0.024 0.000 1.157 198 N CA 0.399 53.461 53.050 0.019 0.000 0.918 198 N CB 0.033 38.533 38.487 0.023 0.000 0.978 198 N HN 0.745 nan 8.380 nan 0.000 0.448 199 E N 0.561 120.646 120.200 -0.193 0.000 2.046 199 E HA -0.089 4.261 4.350 0.001 0.000 0.190 199 E C 0.075 176.474 176.600 -0.336 0.000 0.982 199 E CA 0.918 57.060 56.400 -0.431 0.000 0.800 199 E CB 0.139 29.264 29.700 -0.958 0.000 0.756 199 E HN 0.295 nan 8.360 nan 0.000 0.449 200 F N 0.690 120.711 119.950 0.118 0.000 2.925 200 F HA 0.240 4.767 4.527 0.001 0.000 0.302 200 F C 0.527 176.393 175.800 0.110 0.000 1.189 200 F CA -0.646 57.423 58.000 0.116 0.000 1.346 200 F CB 0.822 39.852 39.000 0.050 0.000 0.954 200 F HN -0.149 nan 8.300 nan 0.000 0.506 201 T N 0.516 115.190 114.554 0.200 0.000 2.828 201 T HA 0.304 4.655 4.350 0.001 0.000 0.290 201 T C 0.581 175.351 174.700 0.118 0.000 1.019 201 T CA -0.222 61.965 62.100 0.146 0.000 1.031 201 T CB 1.275 70.205 68.868 0.103 0.000 1.001 201 T HN -0.013 nan 8.240 nan 0.000 0.531 229 P HA -0.067 nan 4.420 nan 0.000 0.217 229 P C 1.432 178.712 177.300 -0.033 0.000 1.151 229 P CA 1.819 64.781 63.100 -0.231 0.000 0.849 229 P CB 0.010 31.527 31.700 -0.304 0.000 0.787 230 E N -0.528 119.653 120.200 -0.033 0.000 2.164 230 E HA -0.242 4.109 4.350 0.001 0.000 0.206 230 E C 1.582 178.221 176.600 0.064 0.000 1.032 230 E CA 1.886 58.295 56.400 0.015 0.000 0.832 230 E CB -0.280 29.418 29.700 -0.003 0.000 0.742 230 E HN 0.023 nan 8.360 nan 0.000 0.460 231 V N 1.007 120.965 119.914 0.073 0.000 2.249 231 V HA -0.215 3.906 4.120 0.001 0.000 0.239 231 V C 1.805 178.010 176.094 0.184 0.000 1.038 231 V CA 1.767 64.133 62.300 0.110 0.000 1.005 231 V CB -0.816 31.061 31.823 0.090 0.000 0.646 231 V HN 0.256 nan 8.190 nan 0.000 0.455 232 D N 0.518 121.037 120.400 0.198 0.000 3.111 232 D HA -0.256 4.384 4.640 0.001 0.000 0.190 232 D C 2.041 178.446 176.300 0.175 0.000 1.141 232 D CA 2.050 56.171 54.000 0.201 0.000 0.888 232 D CB -0.807 40.152 40.800 0.265 0.000 0.905 232 D HN 0.327 nan 8.370 nan 0.000 0.497 233 V N 0.677 120.688 119.914 0.162 0.000 2.392 233 V HA -0.209 3.912 4.120 0.001 0.000 0.249 233 V C 2.110 178.325 176.094 0.201 0.000 1.059 233 V CA 1.681 64.074 62.300 0.155 0.000 1.051 233 V CB -0.469 31.426 31.823 0.121 0.000 0.658 233 V HN 0.413 nan 8.190 nan 0.000 0.455 234 W N 0.927 122.264 121.300 0.061 0.000 2.381 234 W HA -0.157 4.503 4.660 0.001 0.000 0.301 234 W C 2.395 178.958 176.519 0.074 0.000 1.205 234 W CA 1.835 59.215 57.345 0.059 0.000 1.285 234 W CB -0.526 28.949 29.460 0.024 0.000 1.133 234 W HN 0.331 nan 8.180 nan 0.000 0.521 235 S N 1.485 117.405 115.700 0.366 0.000 2.368 235 S HA -0.180 4.290 4.470 0.001 0.000 0.225 235 S C 1.806 176.475 174.600 0.115 0.000 1.030 235 S CA 1.285 59.638 58.200 0.256 0.000 0.999 235 S CB -0.714 62.608 63.200 0.203 0.000 0.844 235 S HN 0.073 nan 8.310 nan 0.000 0.459 236 L N 1.796 123.106 121.223 0.145 0.000 2.129 236 L HA -0.110 4.231 4.340 0.001 0.000 0.212 236 L C 2.477 179.475 176.870 0.213 0.000 1.087 236 L CA 1.751 56.740 54.840 0.248 0.000 0.757 236 L CB -1.957 40.247 42.059 0.242 0.000 0.896 236 L HN 0.412 nan 8.230 nan 0.000 0.434 237 G N -1.381 107.414 108.800 -0.008 0.000 2.414 237 G HA2 -0.142 3.819 3.960 0.001 0.000 0.215 237 G HA3 -0.142 3.819 3.960 0.001 0.000 0.215 237 G C 1.712 176.500 174.900 -0.187 0.000 1.188 237 G CA 0.903 45.900 45.100 -0.172 0.000 0.783 237 G HN 0.258 nan 8.290 nan 0.000 0.537 238 V N 1.292 121.071 119.914 -0.226 0.000 2.231 238 V HA -0.233 3.888 4.120 0.001 0.000 0.248 238 V C 2.762 178.870 176.094 0.024 0.000 1.054 238 V CA 1.872 64.118 62.300 -0.089 0.000 1.015 238 V CB -0.601 31.220 31.823 -0.003 0.000 0.638 238 V HN 0.379 nan 8.190 nan 0.000 0.444 239 I N -0.596 119.999 120.570 0.041 0.000 2.145 239 I HA -0.321 3.849 4.170 0.001 0.000 0.244 239 I C 2.434 178.558 176.117 0.012 0.000 1.075 239 I CA 1.808 63.156 61.300 0.080 0.000 1.332 239 I CB -0.275 37.818 38.000 0.156 0.000 1.033 239 I HN 0.318 nan 8.210 nan 0.000 0.410 240 L N -0.438 120.691 121.223 -0.156 0.000 2.023 240 L HA -0.279 4.061 4.340 0.001 0.000 0.205 240 L C 2.647 179.319 176.870 -0.330 0.000 1.073 240 L CA 1.899 56.432 54.840 -0.512 0.000 0.745 240 L CB -0.785 40.642 42.059 -1.052 0.000 0.900 240 L HN 0.251 nan 8.230 nan 0.000 0.435 241 Y N 1.386 121.488 120.300 -0.330 0.000 2.173 241 Y HA -0.360 4.190 4.550 0.001 0.000 0.282 241 Y C 2.800 178.620 175.900 -0.133 0.000 1.192 241 Y CA 2.645 60.599 58.100 -0.243 0.000 1.176 241 Y CB -0.359 37.953 38.460 -0.247 0.000 0.969 241 Y HN 0.442 nan 8.280 nan 0.000 0.519 242 T N -2.412 112.191 114.554 0.082 0.000 3.100 242 T HA 0.035 4.386 4.350 0.001 0.000 0.253 242 T C 1.648 176.365 174.700 0.028 0.000 1.118 242 T CA 0.732 62.901 62.100 0.116 0.000 1.058 242 T CB -0.400 68.633 68.868 0.275 0.000 0.953 242 T HN 0.394 nan 8.240 nan 0.000 0.515 243 L N 1.025 122.219 121.223 -0.049 0.000 2.168 243 L HA 0.140 4.481 4.340 0.001 0.000 0.203 243 L C 2.896 179.711 176.870 -0.091 0.000 1.078 243 L CA 0.784 55.602 54.840 -0.036 0.000 0.780 243 L CB -0.196 41.844 42.059 -0.032 0.000 0.939 243 L HN 0.290 nan 8.230 nan 0.000 0.451 244 V N -3.865 115.927 119.914 -0.203 0.000 2.488 244 V HA -0.109 4.011 4.120 0.001 0.000 0.246 244 V C 2.402 178.372 176.094 -0.208 0.000 1.046 244 V CA 1.763 63.938 62.300 -0.210 0.000 1.053 244 V CB -0.433 31.214 31.823 -0.293 0.000 0.679 244 V HN 0.462 nan 8.190 nan 0.000 0.458 245 S N 0.143 115.669 115.700 -0.289 0.000 2.468 245 S HA 0.393 4.864 4.470 0.001 0.000 0.226 245 S C 1.894 176.433 174.600 -0.101 0.000 1.051 245 S CA 1.309 59.370 58.200 -0.231 0.000 0.943 245 S CB 0.339 63.197 63.200 -0.572 0.000 0.810 245 S HN 1.877 nan 8.310 nan 0.000 0.509 246 G N 0.902 109.666 108.800 -0.061 0.000 2.157 246 G HA2 -0.196 3.764 3.960 0.001 0.000 0.248 246 G HA3 -0.196 3.764 3.960 0.001 0.000 0.248 246 G C 0.142 175.080 174.900 0.063 0.000 0.979 246 G CA 0.493 45.596 45.100 0.005 0.000 0.650 246 G HN 1.685 nan 8.290 nan 0.000 0.529 247 S N -0.980 114.784 115.700 0.107 0.000 2.661 247 S HA 0.847 5.317 4.470 0.001 0.000 0.285 247 S C -0.177 174.621 174.600 0.330 0.000 1.138 247 S CA -1.040 57.279 58.200 0.198 0.000 0.855 247 S CB 2.239 65.543 63.200 0.173 0.000 1.136 247 S HN 0.713 nan 8.310 nan 0.000 0.484 248 L N 1.265 122.648 121.223 0.267 0.000 2.418 248 L HA 0.422 4.763 4.340 0.001 0.000 0.265 248 L C -1.543 175.279 176.870 -0.080 0.000 1.143 248 L CA -2.075 52.871 54.840 0.176 0.000 0.809 248 L CB 0.700 42.840 42.059 0.135 0.000 1.124 248 L HN 0.570 nan 8.230 nan 0.000 0.456 249 P HA 0.082 nan 4.420 nan 0.000 0.249 249 P C -0.667 175.832 177.300 -1.335 0.000 1.229 249 P CA 0.666 62.949 63.100 -1.362 0.000 0.788 249 P CB 0.182 30.802 31.700 -1.800 0.000 1.072 250 F N -0.678 119.193 119.950 -0.131 0.000 2.588 250 F HA 0.482 5.010 4.527 0.001 0.000 0.318 250 F C -0.006 175.794 175.800 0.001 0.000 1.155 250 F CA -0.891 57.087 58.000 -0.037 0.000 0.967 250 F CB 1.758 40.770 39.000 0.020 0.000 1.236 250 F HN -0.321 nan 8.300 nan 0.000 0.455 269 I N 2.314 122.871 120.570 -0.022 0.000 2.342 269 I HA 0.656 4.826 4.170 0.001 0.000 0.291 269 I C -1.930 174.146 176.117 -0.068 0.000 1.010 269 I CA -1.933 59.369 61.300 0.003 0.000 1.308 269 I CB 1.542 39.526 38.000 -0.027 0.000 1.400 269 I HN 0.383 nan 8.210 nan 0.000 0.488 270 P HA 0.140 nan 4.420 nan 0.000 0.273 270 P C 0.424 177.444 177.300 -0.467 0.000 1.250 270 P CA -0.174 62.713 63.100 -0.356 0.000 0.793 270 P CB 0.390 31.728 31.700 -0.604 0.000 1.011 271 F N 0.061 119.645 119.950 -0.610 0.000 2.074 271 F HA -0.135 4.393 4.527 0.001 0.000 0.290 271 F C 2.422 178.010 175.800 -0.353 0.000 1.118 271 F CA 0.528 58.296 58.000 -0.386 0.000 1.199 271 F CB -2.167 36.697 39.000 -0.226 0.000 1.012 271 F HN 0.251 nan 8.300 nan 0.000 0.472 272 Y N 0.308 119.937 120.300 -1.117 0.000 2.425 272 Y HA -0.113 4.437 4.550 0.001 0.000 0.285 272 Y C 1.609 177.321 175.900 -0.314 0.000 1.170 272 Y CA -0.045 57.659 58.100 -0.660 0.000 1.304 272 Y CB -1.892 36.111 38.460 -0.762 0.000 0.972 272 Y HN 0.249 nan 8.280 nan 0.000 0.558 273 M N 3.381 122.816 119.600 -0.276 0.000 2.982 273 M HA 0.006 4.487 4.480 0.001 0.000 0.293 273 M C 0.490 176.741 176.300 -0.082 0.000 1.611 273 M CA 0.301 55.528 55.300 -0.123 0.000 1.576 273 M CB -0.390 32.064 32.600 -0.243 0.000 1.555 273 M HN 0.530 nan 8.290 nan 0.000 0.485 274 S N 2.545 118.240 115.700 -0.008 0.000 2.542 274 S HA -0.059 4.411 4.470 0.001 0.000 0.287 274 S C 1.061 175.661 174.600 0.001 0.000 1.315 274 S CA 0.378 58.593 58.200 0.024 0.000 1.037 274 S CB 0.474 63.724 63.200 0.084 0.000 0.822 274 S HN 0.724 nan 8.310 nan 0.000 0.513 275 T N 1.693 116.258 114.554 0.018 0.000 2.881 275 T HA -0.085 4.265 4.350 0.001 0.000 0.270 275 T C 0.956 175.664 174.700 0.014 0.000 1.068 275 T CA 1.697 63.800 62.100 0.005 0.000 1.131 275 T CB -0.582 68.296 68.868 0.016 0.000 0.871 275 T HN 0.735 nan 8.240 nan 0.000 0.479 276 D N 0.270 120.713 120.400 0.072 0.000 2.144 276 D HA -0.043 4.597 4.640 0.001 0.000 0.200 276 D C 2.163 178.488 176.300 0.041 0.000 0.978 276 D CA 0.472 54.553 54.000 0.136 0.000 0.833 276 D CB -0.513 40.440 40.800 0.255 0.000 0.961 276 D HN 0.361 nan 8.370 nan 0.000 0.470 277 C N 0.921 120.105 119.300 -0.194 0.000 2.432 277 C HA -0.120 4.340 4.460 0.001 0.000 0.277 277 C C 2.604 177.367 174.990 -0.378 0.000 1.249 277 C CA 1.363 59.984 59.018 -0.661 0.000 1.725 277 C CB -0.955 26.350 27.740 -0.725 0.000 2.028 277 C HN 0.438 nan 8.230 nan 0.000 0.477 278 E N 0.649 120.721 120.200 -0.214 0.000 2.072 278 E HA -0.147 4.203 4.350 0.001 0.000 0.191 278 E C 1.789 178.333 176.600 -0.093 0.000 0.985 278 E CA 1.734 58.049 56.400 -0.142 0.000 0.801 278 E CB -0.585 29.057 29.700 -0.097 0.000 0.750 278 E HN 0.734 nan 8.360 nan 0.000 0.452 279 N N 1.556 120.223 118.700 -0.056 0.000 2.571 279 N HA 0.004 4.745 4.740 0.001 0.000 0.189 279 N C 1.684 177.191 175.510 -0.004 0.000 1.154 279 N CA 0.887 53.928 53.050 -0.014 0.000 0.907 279 N CB -0.339 38.158 38.487 0.017 0.000 0.977 279 N HN 0.268 nan 8.380 nan 0.000 0.449 280 L N -0.941 120.252 121.223 -0.052 0.000 2.200 280 L HA 0.209 4.550 4.340 0.001 0.000 0.200 280 L C 2.071 178.904 176.870 -0.062 0.000 1.072 280 L CA 0.730 55.552 54.840 -0.030 0.000 0.787 280 L CB -0.310 41.708 42.059 -0.068 0.000 0.957 280 L HN 0.328 nan 8.230 nan 0.000 0.459 281 L N 1.467 122.609 121.223 -0.135 0.000 2.017 281 L HA -0.204 4.137 4.340 0.001 0.000 0.208 281 L C 3.085 179.912 176.870 -0.070 0.000 1.073 281 L CA 2.302 57.068 54.840 -0.124 0.000 0.745 281 L CB -1.216 40.755 42.059 -0.148 0.000 0.894 281 L HN 0.232 nan 8.230 nan 0.000 0.432 282 K N 0.418 120.788 120.400 -0.050 0.000 2.442 282 K HA -0.201 4.120 4.320 0.001 0.000 0.200 282 K C 2.037 178.643 176.600 0.010 0.000 1.045 282 K CA 1.824 58.102 56.287 -0.015 0.000 0.937 282 K CB -0.816 31.678 32.500 -0.009 0.000 0.757 282 K HN 0.422 nan 8.250 nan 0.000 0.474 283 K N -1.024 119.383 120.400 0.011 0.000 2.356 283 K HA 0.324 4.645 4.320 0.001 0.000 0.195 283 K C 1.653 178.283 176.600 0.050 0.000 1.037 283 K CA 0.318 56.629 56.287 0.039 0.000 1.014 283 K CB 0.189 32.721 32.500 0.052 0.000 0.815 283 K HN 0.327 nan 8.250 nan 0.000 0.507 284 L N -0.217 121.019 121.223 0.023 0.000 2.630 284 L HA 0.083 4.424 4.340 0.001 0.000 0.180 284 L C 1.840 178.717 176.870 0.012 0.000 1.221 284 L CA 0.136 54.993 54.840 0.028 0.000 0.853 284 L CB -0.474 41.582 42.059 -0.006 0.000 1.172 284 L HN 0.002 nan 8.230 nan 0.000 0.508 285 L N 0.927 122.060 121.223 -0.150 0.000 2.283 285 L HA -0.165 4.176 4.340 0.001 0.000 0.217 285 L C 0.612 177.594 176.870 0.187 0.000 1.104 285 L CA 0.229 54.910 54.840 -0.263 0.000 0.772 285 L CB -0.840 41.001 42.059 -0.365 0.000 0.899 285 L HN 0.099 nan 8.230 nan 0.000 0.439 286 V N 1.607 121.614 119.914 0.155 0.000 2.982 286 V HA -0.272 3.848 4.120 0.001 0.000 0.290 286 V C 1.761 178.010 176.094 0.257 0.000 1.233 286 V CA 0.503 62.910 62.300 0.178 0.000 1.336 286 V CB -0.327 31.569 31.823 0.121 0.000 0.813 286 V HN 0.341 nan 8.190 nan 0.000 0.460 287 L N 2.551 123.900 121.223 0.209 0.000 2.083 287 L HA -0.106 4.235 4.340 0.001 0.000 0.209 287 L C 1.395 178.298 176.870 0.055 0.000 1.083 287 L CA 1.370 56.298 54.840 0.146 0.000 0.752 287 L CB -0.188 41.926 42.059 0.093 0.000 0.899 287 L HN 0.775 nan 8.230 nan 0.000 0.433 288 N N -0.390 118.343 118.700 0.055 0.000 2.422 288 N HA 0.113 4.854 4.740 0.001 0.000 0.264 288 N C -1.761 173.768 175.510 0.033 0.000 1.063 288 N CA -1.519 51.545 53.050 0.023 0.000 0.959 288 N CB 1.418 39.917 38.487 0.019 0.000 1.087 288 N HN -0.210 nan 8.380 nan 0.000 0.483 289 P HA -0.161 nan 4.420 nan 0.000 0.216 289 P C 1.291 178.605 177.300 0.022 0.000 1.150 289 P CA 1.330 64.441 63.100 0.017 0.000 0.843 289 P CB 0.020 31.712 31.700 -0.012 0.000 0.787 290 I N -1.549 119.029 120.570 0.014 0.000 2.928 290 I HA 0.066 4.237 4.170 0.001 0.000 0.266 290 I C 2.128 178.258 176.117 0.022 0.000 1.234 290 I CA 1.910 63.218 61.300 0.013 0.000 1.483 290 I CB -2.187 35.816 38.000 0.006 0.000 1.097 290 I HN 0.083 nan 8.210 nan 0.000 0.455 291 K N 0.791 121.210 120.400 0.030 0.000 2.476 291 K HA 0.290 4.611 4.320 0.001 0.000 0.196 291 K C 1.059 177.689 176.600 0.050 0.000 1.025 291 K CA -0.086 56.224 56.287 0.037 0.000 1.138 291 K CB -0.590 31.933 32.500 0.039 0.000 0.860 291 K HN 0.800 nan 8.250 nan 0.000 0.515 292 R N -0.481 120.051 120.500 0.054 0.000 2.540 292 R HA 0.453 4.793 4.340 0.001 0.000 0.287 292 R C 0.488 176.819 176.300 0.051 0.000 0.980 292 R CA -0.521 55.619 56.100 0.066 0.000 0.966 292 R CB 1.742 32.094 30.300 0.088 0.000 1.106 292 R HN 0.347 nan 8.270 nan 0.000 0.480 293 G N 1.002 109.835 108.800 0.055 0.000 2.432 293 G HA2 0.013 3.973 3.960 0.001 0.000 0.239 293 G HA3 0.013 3.973 3.960 0.001 0.000 0.239 293 G C 0.350 175.273 174.900 0.038 0.000 1.291 293 G CA -0.352 44.776 45.100 0.046 0.000 0.863 293 G HN 0.626 nan 8.290 nan 0.000 0.560 294 S N 1.664 117.379 115.700 0.025 0.000 2.572 294 S HA 0.026 4.496 4.470 0.001 0.000 0.267 294 S C 1.570 176.184 174.600 0.023 0.000 1.361 294 S CA -0.409 57.799 58.200 0.013 0.000 1.009 294 S CB 0.631 63.834 63.200 0.006 0.000 0.888 294 S HN 0.444 nan 8.310 nan 0.000 0.553 295 L N 0.571 121.803 121.223 0.015 0.000 2.201 295 L HA -0.052 4.289 4.340 0.001 0.000 0.212 295 L C 2.555 179.444 176.870 0.031 0.000 1.105 295 L CA 1.273 56.129 54.840 0.027 0.000 0.775 295 L CB -0.619 41.461 42.059 0.034 0.000 0.913 295 L HN 0.672 nan 8.230 nan 0.000 0.440 296 E N -0.018 120.199 120.200 0.029 0.000 2.204 296 E HA -0.197 4.154 4.350 0.001 0.000 0.194 296 E C 2.527 179.147 176.600 0.034 0.000 0.989 296 E CA 1.386 57.805 56.400 0.032 0.000 0.824 296 E CB -0.336 29.381 29.700 0.028 0.000 0.756 296 E HN 0.554 nan 8.360 nan 0.000 0.477 297 Q N 0.756 120.577 119.800 0.035 0.000 2.020 297 Q HA -0.067 4.274 4.340 0.001 0.000 0.198 297 Q C 2.107 178.140 176.000 0.055 0.000 0.974 297 Q CA 1.464 57.291 55.803 0.042 0.000 0.829 297 Q CB -0.810 27.951 28.738 0.040 0.000 0.894 297 Q HN 0.198 nan 8.270 nan 0.000 0.433 298 I N 0.996 121.604 120.570 0.062 0.000 2.248 298 I HA -0.303 3.867 4.170 0.001 0.000 0.248 298 I C 2.590 178.753 176.117 0.078 0.000 1.107 298 I CA 1.594 62.947 61.300 0.087 0.000 1.373 298 I CB -1.322 36.733 38.000 0.092 0.000 1.055 298 I HN 0.450 nan 8.210 nan 0.000 0.418 299 M N 0.630 120.257 119.600 0.044 0.000 2.143 299 M HA -0.258 4.223 4.480 0.001 0.000 0.258 299 M C 2.419 178.742 176.300 0.038 0.000 1.071 299 M CA 2.701 58.019 55.300 0.029 0.000 1.088 299 M CB -0.811 31.804 32.600 0.025 0.000 1.360 299 M HN 0.417 nan 8.290 nan 0.000 0.404 300 K N 0.405 120.833 120.400 0.048 0.000 2.361 300 K HA -0.009 4.312 4.320 0.001 0.000 0.196 300 K C 0.361 177.000 176.600 0.064 0.000 1.039 300 K CA 0.894 57.209 56.287 0.046 0.000 1.001 300 K CB -1.023 31.501 32.500 0.040 0.000 0.795 300 K HN 0.530 nan 8.250 nan 0.000 0.495 301 D N -0.722 119.733 120.400 0.091 0.000 2.631 301 D HA 0.077 4.717 4.640 0.001 0.000 0.225 301 D C 1.638 178.015 176.300 0.130 0.000 1.189 301 D CA 1.183 55.257 54.000 0.124 0.000 0.871 301 D CB 0.727 41.635 40.800 0.180 0.000 1.224 301 D HN 0.372 nan 8.370 nan 0.000 0.510 302 R N 2.686 123.271 120.500 0.142 0.000 2.064 302 R HA -0.150 4.190 4.340 0.001 0.000 0.228 302 R C 2.172 178.574 176.300 0.169 0.000 1.144 302 R CA 2.011 58.190 56.100 0.132 0.000 0.932 302 R CB -2.253 28.120 30.300 0.121 0.000 0.833 302 R HN 0.861 nan 8.270 nan 0.000 0.429 303 W N 0.590 121.916 121.300 0.044 0.000 2.341 303 W HA -0.114 4.546 4.660 0.001 0.000 0.283 303 W C 1.803 178.363 176.519 0.068 0.000 1.215 303 W CA 1.756 59.128 57.345 0.045 0.000 1.211 303 W CB 0.058 29.534 29.460 0.027 0.000 1.131 303 W HN 0.223 nan 8.180 nan 0.000 0.552 304 M N 0.264 119.951 119.600 0.146 0.000 2.659 304 M HA -0.037 4.443 4.480 0.001 0.000 0.243 304 M C 0.447 176.670 176.300 -0.129 0.000 1.111 304 M CA 1.026 56.329 55.300 0.004 0.000 1.070 304 M CB -0.536 32.164 32.600 0.166 0.000 1.525 304 M HN 0.073 nan 8.290 nan 0.000 0.517 305 N N -0.389 118.264 118.700 -0.077 0.000 2.118 305 N HA 0.093 4.833 4.740 0.001 0.000 0.226 305 N C -0.265 175.266 175.510 0.035 0.000 1.305 305 N CA 0.070 53.109 53.050 -0.019 0.000 0.890 305 N CB 1.588 40.081 38.487 0.009 0.000 1.118 305 N HN 0.029 nan 8.380 nan 0.000 0.511 306 V N 1.267 121.160 119.914 -0.035 0.000 2.509 306 V HA 0.148 4.268 4.120 0.001 0.000 0.297 306 V C 1.510 177.590 176.094 -0.024 0.000 1.014 306 V CA 1.147 63.417 62.300 -0.050 0.000 1.127 306 V CB 0.114 31.847 31.823 -0.150 0.000 0.925 306 V HN 0.619 nan 8.190 nan 0.000 0.480 307 G N 4.050 112.813 108.800 -0.063 0.000 2.168 307 G HA2 -0.267 3.694 3.960 0.001 0.000 0.263 307 G HA3 -0.267 3.694 3.960 0.001 0.000 0.263 307 G C 0.426 175.147 174.900 -0.298 0.000 0.977 307 G CA 0.425 45.428 45.100 -0.162 0.000 0.659 307 G HN 0.876 nan 8.290 nan 0.000 0.533 308 H N -0.204 118.825 119.070 -0.069 0.000 2.512 308 H HA 0.431 4.988 4.556 0.001 0.000 0.276 308 H C 1.534 176.840 175.328 -0.037 0.000 1.126 308 H CA 0.688 56.705 56.048 -0.053 0.000 1.060 308 H CB 0.387 30.114 29.762 -0.059 0.000 1.646 308 H HN 0.695 nan 8.280 nan 0.000 0.571 309 E N 1.465 121.684 120.200 0.031 0.000 2.888 309 E HA 0.243 4.593 4.350 0.001 0.000 0.271 309 E C 1.103 177.711 176.600 0.013 0.000 1.527 309 E CA 0.789 57.202 56.400 0.021 0.000 1.700 309 E CB -1.022 28.681 29.700 0.005 0.000 1.410 309 E HN 0.844 nan 8.360 nan 0.000 0.445 310 E N -1.144 119.070 120.200 0.022 0.000 3.566 310 E HA 0.445 4.796 4.350 0.001 0.000 0.241 310 E C 1.089 177.701 176.600 0.021 0.000 1.208 310 E CA 0.405 56.813 56.400 0.014 0.000 1.773 310 E CB -0.140 29.563 29.700 0.004 0.000 1.818 310 E HN 0.914 nan 8.360 nan 0.000 0.865 311 E N 1.681 121.902 120.200 0.034 0.000 1.993 311 E HA 0.468 4.818 4.350 0.001 0.000 0.271 311 E C -0.145 176.480 176.600 0.041 0.000 1.008 311 E CA 0.013 56.434 56.400 0.035 0.000 0.814 311 E CB 0.022 29.743 29.700 0.035 0.000 1.098 311 E HN 0.530 nan 8.360 nan 0.000 0.407 312 E N 2.448 122.662 120.200 0.024 0.000 2.373 312 E HA 0.188 4.539 4.350 0.001 0.000 0.267 312 E C -0.090 176.507 176.600 -0.006 0.000 1.032 312 E CA -0.722 55.684 56.400 0.010 0.000 0.889 312 E CB 0.783 30.492 29.700 0.014 0.000 0.984 312 E HN 0.468 nan 8.360 nan 0.000 0.425 313 L N 4.508 125.711 121.223 -0.034 0.000 2.700 313 L HA -0.049 4.291 4.340 0.001 0.000 0.272 313 L C -0.913 175.961 176.870 0.006 0.000 1.176 313 L CA 0.968 55.791 54.840 -0.029 0.000 0.961 313 L CB -0.538 41.485 42.059 -0.059 0.000 1.249 313 L HN 0.450 nan 8.230 nan 0.000 0.487 314 K N 6.647 127.060 120.400 0.023 0.000 2.340 314 K HA 0.738 5.058 4.320 0.001 0.000 0.244 314 K C -2.642 174.003 176.600 0.075 0.000 0.973 314 K CA -2.048 54.262 56.287 0.038 0.000 0.828 314 K CB -0.145 32.370 32.500 0.024 0.000 1.226 314 K HN 0.257 nan 8.250 nan 0.000 0.437 315 P HA -0.145 nan 4.420 nan 0.000 0.266 315 P C -0.934 176.477 177.300 0.184 0.000 1.193 315 P CA 0.058 63.249 63.100 0.152 0.000 0.770 315 P CB 0.238 32.012 31.700 0.123 0.000 0.836 316 Y N 2.475 122.868 120.300 0.154 0.000 2.309 316 Y HA 0.281 4.831 4.550 0.001 0.000 0.327 316 Y C 0.418 176.410 175.900 0.154 0.000 1.172 316 Y CA 0.373 58.541 58.100 0.114 0.000 1.280 316 Y CB 0.677 39.200 38.460 0.106 0.000 1.234 316 Y HN 0.387 nan 8.280 nan 0.000 0.512 317 T N 3.176 117.453 114.554 -0.462 0.000 2.829 317 T HA 0.391 4.741 4.350 0.001 0.000 0.280 317 T C -0.915 173.456 174.700 -0.547 0.000 0.999 317 T CA -1.151 60.776 62.100 -0.288 0.000 0.983 317 T CB 1.250 70.015 68.868 -0.172 0.000 0.968 317 T HN 0.664 nan 8.240 nan 0.000 0.446 318 E N 3.925 124.063 120.200 -0.102 0.000 2.366 318 E HA 0.205 4.556 4.350 0.001 0.000 0.266 318 E C -1.750 174.799 176.600 -0.086 0.000 1.015 318 E CA -1.376 55.023 56.400 -0.003 0.000 0.906 318 E CB 0.085 29.891 29.700 0.178 0.000 0.979 318 E HN 0.541 nan 8.360 nan 0.000 0.443 319 P HA -0.006 nan 4.420 nan 0.000 0.271 319 P C -0.524 176.743 177.300 -0.055 0.000 1.233 319 P CA -0.244 62.808 63.100 -0.080 0.000 0.789 319 P CB 0.567 32.232 31.700 -0.058 0.000 0.951 320 D N 1.879 122.236 120.400 -0.071 0.000 2.401 320 D HA 0.103 4.743 4.640 0.001 0.000 0.254 320 D C -1.623 174.593 176.300 -0.140 0.000 1.192 320 D CA -0.430 53.512 54.000 -0.097 0.000 0.885 320 D CB -0.473 40.272 40.800 -0.092 0.000 1.147 320 D HN 0.292 nan 8.370 nan 0.000 0.478 321 P HA 0.057 nan 4.420 nan 0.000 0.271 321 P C -0.339 176.650 177.300 -0.519 0.000 1.226 321 P CA -0.247 62.635 63.100 -0.364 0.000 0.765 321 P CB 0.709 32.084 31.700 -0.542 0.000 0.835 322 D N 2.726 122.987 120.400 -0.232 0.000 2.468 322 D HA 0.128 4.769 4.640 0.001 0.000 0.218 322 D C 0.010 176.391 176.300 0.135 0.000 1.155 322 D CA -0.471 53.481 54.000 -0.079 0.000 0.924 322 D CB -0.646 40.175 40.800 0.036 0.000 1.029 322 D HN 0.255 nan 8.370 nan 0.000 0.515 323 F N 1.747 121.717 119.950 0.033 0.000 2.692 323 F HA 0.214 4.741 4.527 0.001 0.000 0.303 323 F C 1.355 177.112 175.800 -0.072 0.000 1.114 323 F CA -0.429 57.502 58.000 -0.116 0.000 1.361 323 F CB 0.332 39.222 39.000 -0.184 0.000 1.063 323 F HN 0.223 nan 8.300 nan 0.000 0.550 324 N N 0.289 119.129 118.700 0.232 0.000 2.305 324 N HA -0.029 4.711 4.740 0.001 0.000 0.248 324 N C -0.616 175.004 175.510 0.183 0.000 1.290 324 N CA 0.070 53.222 53.050 0.169 0.000 0.873 324 N CB 0.243 38.787 38.487 0.094 0.000 1.261 324 N HN 0.082 nan 8.380 nan 0.000 0.504 325 D N 1.634 122.196 120.400 0.271 0.000 2.426 325 D HA -0.060 4.580 4.640 0.001 0.000 0.261 325 D C 1.493 177.868 176.300 0.124 0.000 1.245 325 D CA 0.501 54.588 54.000 0.145 0.000 0.917 325 D CB 0.934 41.769 40.800 0.058 0.000 1.123 325 D HN 0.129 nan 8.370 nan 0.000 0.508 326 T N 2.542 117.142 114.554 0.076 0.000 2.995 326 T HA -0.093 4.257 4.350 0.001 0.000 0.269 326 T C 1.434 176.159 174.700 0.041 0.000 1.091 326 T CA 1.035 63.173 62.100 0.064 0.000 1.128 326 T CB -0.030 68.865 68.868 0.046 0.000 0.891 326 T HN 0.377 nan 8.240 nan 0.000 0.492 327 K N 0.239 120.649 120.400 0.017 0.000 2.116 327 K HA 0.110 4.431 4.320 0.001 0.000 0.203 327 K C 2.721 179.308 176.600 -0.021 0.000 1.052 327 K CA 0.658 56.942 56.287 -0.005 0.000 0.952 327 K CB -0.051 32.436 32.500 -0.021 0.000 0.729 327 K HN 0.317 nan 8.250 nan 0.000 0.446 328 R N 0.779 121.249 120.500 -0.049 0.000 2.090 328 R HA 0.043 4.383 4.340 0.001 0.000 0.228 328 R C 2.361 178.660 176.300 -0.002 0.000 1.110 328 R CA 0.822 56.854 56.100 -0.114 0.000 0.973 328 R CB -0.242 29.829 30.300 -0.380 0.000 0.869 328 R HN 0.139 nan 8.270 nan 0.000 0.440 329 I N 1.094 121.727 120.570 0.104 0.000 2.163 329 I HA -0.302 3.868 4.170 0.001 0.000 0.243 329 I C 1.503 177.664 176.117 0.074 0.000 1.085 329 I CA 1.433 62.807 61.300 0.124 0.000 1.347 329 I CB -0.250 37.828 38.000 0.129 0.000 1.044 329 I HN 0.097 nan 8.210 nan 0.000 0.408 330 D N 0.650 121.082 120.400 0.053 0.000 2.144 330 D HA -0.093 4.547 4.640 0.001 0.000 0.200 330 D C 2.244 178.571 176.300 0.045 0.000 0.978 330 D CA 1.058 55.085 54.000 0.045 0.000 0.833 330 D CB -0.109 40.710 40.800 0.031 0.000 0.961 330 D HN 0.307 nan 8.370 nan 0.000 0.470 331 I N 0.263 120.851 120.570 0.030 0.000 2.099 331 I HA -0.296 3.874 4.170 0.001 0.000 0.239 331 I C 2.404 178.565 176.117 0.073 0.000 1.066 331 I CA 1.031 62.350 61.300 0.032 0.000 1.324 331 I CB -0.329 37.672 38.000 0.001 0.000 1.037 331 I HN 0.009 nan 8.210 nan 0.000 0.401 332 M N 0.075 119.719 119.600 0.073 0.000 2.108 332 M HA -0.202 4.279 4.480 0.001 0.000 0.261 332 M C 2.385 178.859 176.300 0.291 0.000 1.066 332 M CA 1.605 56.999 55.300 0.156 0.000 1.107 332 M CB -0.445 32.123 32.600 -0.053 0.000 1.356 332 M HN 0.104 nan 8.290 nan 0.000 0.406 333 V N -0.116 119.903 119.914 0.175 0.000 2.407 333 V HA -0.245 3.875 4.120 0.001 0.000 0.248 333 V C 2.225 178.382 176.094 0.105 0.000 1.055 333 V CA 2.192 64.578 62.300 0.144 0.000 1.049 333 V CB -0.929 30.948 31.823 0.091 0.000 0.662 333 V HN 0.516 nan 8.190 nan 0.000 0.455 334 T N -0.229 114.378 114.554 0.089 0.000 2.915 334 T HA -0.079 4.271 4.350 0.001 0.000 0.269 334 T C 1.652 176.387 174.700 0.059 0.000 1.071 334 T CA 1.267 63.402 62.100 0.058 0.000 1.132 334 T CB -0.230 68.666 68.868 0.046 0.000 0.878 334 T HN 0.378 nan 8.240 nan 0.000 0.479 335 M N 0.215 119.878 119.600 0.106 0.000 2.595 335 M HA 0.230 4.711 4.480 0.001 0.000 0.248 335 M C 1.768 178.070 176.300 0.003 0.000 1.119 335 M CA 0.549 55.903 55.300 0.090 0.000 1.079 335 M CB 0.206 32.943 32.600 0.229 0.000 1.472 335 M HN 0.425 nan 8.290 nan 0.000 0.501 336 G N 0.715 109.532 108.800 0.029 0.000 2.141 336 G HA2 -0.230 3.730 3.960 0.001 0.000 0.231 336 G HA3 -0.230 3.730 3.960 0.001 0.000 0.231 336 G C -0.037 174.793 174.900 -0.117 0.000 0.984 336 G CA -0.561 44.508 45.100 -0.052 0.000 0.660 336 G HN 0.345 nan 8.290 nan 0.000 0.525 337 F N 1.034 120.986 119.950 0.003 0.000 2.440 337 F HA 0.550 5.077 4.527 0.001 0.000 0.323 337 F C 1.022 176.825 175.800 0.005 0.000 1.192 337 F CA 0.611 58.615 58.000 0.006 0.000 1.252 337 F CB 0.928 39.938 39.000 0.017 0.000 1.214 337 F HN 0.319 nan 8.300 nan 0.000 0.578 338 A N 2.068 125.008 122.820 0.199 0.000 2.318 338 A HA 0.502 4.823 4.320 0.001 0.000 0.324 338 A C 0.881 178.522 177.584 0.094 0.000 1.170 338 A CA -0.784 51.320 52.037 0.110 0.000 0.810 338 A CB 0.947 19.986 19.000 0.064 0.000 1.198 338 A HN 0.912 nan 8.150 nan 0.000 0.484 339 R N 1.225 121.765 120.500 0.067 0.000 2.159 339 R HA -0.241 4.099 4.340 0.001 0.000 0.252 339 R C 1.186 177.496 176.300 0.017 0.000 1.144 339 R CA 2.435 58.558 56.100 0.040 0.000 0.961 339 R CB -0.239 30.081 30.300 0.033 0.000 0.877 339 R HN 0.906 nan 8.270 nan 0.000 0.444 340 D N 0.107 120.518 120.400 0.019 0.000 2.224 340 D HA -0.151 4.489 4.640 0.001 0.000 0.205 340 D C 1.208 177.504 176.300 -0.007 0.000 0.965 340 D CA 0.958 54.960 54.000 0.004 0.000 0.852 340 D CB -0.220 40.585 40.800 0.008 0.000 0.947 340 D HN 0.472 nan 8.370 nan 0.000 0.494 341 E N 0.850 121.057 120.200 0.012 0.000 2.112 341 E HA -0.005 4.345 4.350 0.001 0.000 0.190 341 E C 2.547 179.127 176.600 -0.032 0.000 0.979 341 E CA 0.154 56.559 56.400 0.009 0.000 0.814 341 E CB 0.086 29.821 29.700 0.058 0.000 0.762 341 E HN 0.301 nan 8.360 nan 0.000 0.460 342 I N 2.092 122.640 120.570 -0.036 0.000 2.118 342 I HA -0.348 3.823 4.170 0.001 0.000 0.241 342 I C 2.572 178.557 176.117 -0.220 0.000 1.070 342 I CA 1.304 62.520 61.300 -0.141 0.000 1.327 342 I CB -0.694 37.237 38.000 -0.114 0.000 1.034 342 I HN 0.216 nan 8.210 nan 0.000 0.405 343 N N 0.795 119.407 118.700 -0.147 0.000 2.104 343 N HA -0.212 4.529 4.740 0.001 0.000 0.190 343 N C 1.414 176.827 175.510 -0.161 0.000 1.024 343 N CA 1.689 54.648 53.050 -0.151 0.000 0.853 343 N CB 0.006 38.453 38.487 -0.067 0.000 1.008 343 N HN 0.319 nan 8.380 nan 0.000 0.424 344 D N 0.545 120.880 120.400 -0.109 0.000 2.144 344 D HA -0.073 4.567 4.640 0.001 0.000 0.200 344 D C 1.803 178.021 176.300 -0.138 0.000 0.978 344 D CA 0.782 54.726 54.000 -0.093 0.000 0.833 344 D CB -0.288 40.484 40.800 -0.047 0.000 0.961 344 D HN 0.358 nan 8.370 nan 0.000 0.470 345 A N 0.711 123.431 122.820 -0.166 0.000 1.873 345 A HA -0.090 4.231 4.320 0.001 0.000 0.215 345 A C 2.390 179.788 177.584 -0.310 0.000 1.186 345 A CA 0.804 52.734 52.037 -0.178 0.000 0.616 345 A CB -0.717 18.195 19.000 -0.147 0.000 0.823 345 A HN 0.161 nan 8.150 nan 0.000 0.442 346 L N 0.234 121.153 121.223 -0.507 0.000 1.994 346 L HA -0.167 4.174 4.340 0.001 0.000 0.208 346 L C 2.653 179.002 176.870 -0.868 0.000 1.071 346 L CA 1.728 56.014 54.840 -0.925 0.000 0.745 346 L CB -0.684 40.519 42.059 -1.427 0.000 0.892 346 L HN 0.654 nan 8.230 nan 0.000 0.431 347 I N -2.194 118.058 120.570 -0.531 0.000 2.493 347 I HA -0.186 3.984 4.170 0.001 0.000 0.254 347 I C 1.356 177.426 176.117 -0.078 0.000 1.160 347 I CA 1.674 62.869 61.300 -0.175 0.000 1.445 347 I CB -0.533 37.470 38.000 0.005 0.000 1.086 347 I HN 0.359 nan 8.210 nan 0.000 0.433 348 N N 1.290 119.928 118.700 -0.103 0.000 2.322 348 N HA -0.020 4.721 4.740 0.001 0.000 0.194 348 N C -0.266 175.242 175.510 -0.004 0.000 1.126 348 N CA 0.080 53.114 53.050 -0.028 0.000 0.845 348 N CB 0.164 38.640 38.487 -0.019 0.000 0.976 348 N HN 0.364 nan 8.380 nan 0.000 0.475 349 Q N 0.143 119.905 119.800 -0.064 0.000 2.452 349 Q HA -0.188 4.152 4.340 0.001 0.000 0.318 349 Q C 0.638 176.710 176.000 0.121 0.000 1.386 349 Q CA 0.580 56.395 55.803 0.021 0.000 0.872 349 Q CB -1.556 27.288 28.738 0.177 0.000 1.151 349 Q HN 0.433 nan 8.270 nan 0.000 0.417 350 K N -0.977 119.429 120.400 0.010 0.000 2.148 350 K HA -0.098 4.222 4.320 0.001 0.000 0.204 350 K C 0.166 176.890 176.600 0.206 0.000 1.050 350 K CA 0.959 57.296 56.287 0.083 0.000 0.942 350 K CB 0.048 32.560 32.500 0.020 0.000 0.724 350 K HN 0.414 nan 8.250 nan 0.000 0.446 351 Y N 0.561 120.884 120.300 0.038 0.000 4.272 351 Y HA -0.291 4.259 4.550 0.001 0.000 0.232 351 Y C 0.255 176.215 175.900 0.101 0.000 1.149 351 Y CA 0.414 58.561 58.100 0.079 0.000 1.961 351 Y CB -2.156 36.352 38.460 0.081 0.000 1.611 351 Y HN 0.400 nan 8.280 nan 0.000 0.682 352 D N 0.270 120.748 120.400 0.130 0.000 2.507 352 D HA 0.128 4.769 4.640 0.001 0.000 0.280 352 D C 1.302 177.688 176.300 0.142 0.000 1.219 352 D CA 0.176 54.259 54.000 0.138 0.000 1.085 352 D CB 0.141 41.002 40.800 0.101 0.000 1.134 352 D HN 0.485 nan 8.370 nan 0.000 0.583 353 E N -0.771 119.529 120.200 0.167 0.000 2.427 353 E HA -0.028 4.323 4.350 0.001 0.000 0.196 353 E C 1.519 178.248 176.600 0.215 0.000 1.028 353 E CA 0.352 56.879 56.400 0.211 0.000 0.864 353 E CB -0.058 29.766 29.700 0.206 0.000 0.813 353 E HN 0.208 nan 8.360 nan 0.000 0.514 354 V N 1.504 121.509 119.914 0.151 0.000 2.326 354 V HA -0.195 3.926 4.120 0.001 0.000 0.238 354 V C 2.545 178.554 176.094 -0.142 0.000 1.038 354 V CA 1.699 64.006 62.300 0.013 0.000 1.032 354 V CB -0.503 31.362 31.823 0.070 0.000 0.675 354 V HN 0.290 nan 8.190 nan 0.000 0.467 355 M N 0.744 120.270 119.600 -0.122 0.000 2.088 355 M HA -0.282 4.198 4.480 0.001 0.000 0.256 355 M C 2.165 178.413 176.300 -0.087 0.000 1.071 355 M CA 2.789 57.990 55.300 -0.166 0.000 1.097 355 M CB -0.448 31.998 32.600 -0.257 0.000 1.315 355 M HN 0.332 nan 8.290 nan 0.000 0.406 356 A N -0.532 122.259 122.820 -0.048 0.000 1.903 356 A HA -0.223 4.097 4.320 0.001 0.000 0.219 356 A C 2.108 179.607 177.584 -0.142 0.000 1.191 356 A CA 2.637 54.661 52.037 -0.020 0.000 0.638 356 A CB -1.503 17.557 19.000 0.100 0.000 0.823 356 A HN 0.673 nan 8.150 nan 0.000 0.451 357 T N -2.179 112.303 114.554 -0.119 0.000 2.904 357 T HA -0.089 4.261 4.350 0.001 0.000 0.267 357 T C 1.714 176.310 174.700 -0.172 0.000 1.059 357 T CA 1.427 63.438 62.100 -0.147 0.000 1.137 357 T CB -0.333 68.423 68.868 -0.187 0.000 0.879 357 T HN 0.592 nan 8.240 nan 0.000 0.467 358 Y N 1.509 121.648 120.300 -0.269 0.000 2.163 358 Y HA -0.042 4.509 4.550 0.001 0.000 0.288 358 Y C 1.960 177.774 175.900 -0.143 0.000 1.136 358 Y CA 1.046 59.020 58.100 -0.209 0.000 1.147 358 Y CB -0.325 38.014 38.460 -0.202 0.000 0.987 358 Y HN 0.129 nan 8.280 nan 0.000 0.509 359 I N -0.073 120.492 120.570 -0.008 0.000 2.142 359 I HA -0.350 3.820 4.170 0.001 0.000 0.240 359 I C 2.315 178.299 176.117 -0.222 0.000 1.078 359 I CA 1.461 62.731 61.300 -0.050 0.000 1.343 359 I CB -0.568 37.475 38.000 0.073 0.000 1.046 359 I HN 0.245 nan 8.210 nan 0.000 0.405 360 L N 0.182 121.197 121.223 -0.347 0.000 2.127 360 L HA -0.231 4.110 4.340 0.001 0.000 0.211 360 L C 2.534 179.241 176.870 -0.272 0.000 1.089 360 L CA 1.196 55.770 54.840 -0.442 0.000 0.757 360 L CB -0.468 41.260 42.059 -0.552 0.000 0.899 360 L HN 0.335 nan 8.230 nan 0.000 0.434 361 L N -0.452 120.626 121.223 -0.242 0.000 2.141 361 L HA -0.114 4.226 4.340 0.001 0.000 0.209 361 L C 2.323 179.071 176.870 -0.202 0.000 1.094 361 L CA 1.176 55.895 54.840 -0.202 0.000 0.763 361 L CB -0.707 41.213 42.059 -0.231 0.000 0.908 361 L HN 0.323 nan 8.230 nan 0.000 0.437 362 G N -0.070 108.587 108.800 -0.239 0.000 2.848 362 G HA2 -0.040 3.921 3.960 0.001 0.000 0.208 362 G HA3 -0.040 3.921 3.960 0.001 0.000 0.208 362 G C 0.758 175.594 174.900 -0.107 0.000 1.152 362 G CA -0.123 44.868 45.100 -0.181 0.000 0.789 362 G HN 0.408 nan 8.290 nan 0.000 0.531 363 R N -1.724 118.710 120.500 -0.111 0.000 3.121 363 R HA 0.688 5.028 4.340 0.001 0.000 0.242 363 R C -0.038 176.232 176.300 -0.051 0.000 1.402 363 R CA -0.880 55.182 56.100 -0.063 0.000 1.042 363 R CB 0.738 31.019 30.300 -0.031 0.000 1.410 363 R HN -0.091 nan 8.270 nan 0.000 0.494 364 K N 0.000 120.390 120.400 -0.016 0.000 2.780 364 K HA 0.000 4.321 4.320 0.001 0.000 0.191 364 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 364 K CB 0.000 32.501 32.500 0.002 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543