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 3fe3_1_B DATA FIRST_RESID 50 DATA SEQUENCE QPHIGNYRLL KTIGKGNFAK VKLARHILTG REVAIKIIDK TQLNPTSLQK DATA SEQUENCE LFREVRIMKI LNHPNIVKLF EVIETEKTLY LIMEYASGGE VFDYLVAHGR DATA SEQUENCE MKEKEARSKF RQIVSAVQYC HQKRIVHRDL KAENLLLDAD MNIKIADFGF DATA SEQUENCE SNEFTVGGKL DAFCGAPPYA APELFQGKKY DGPEVDVWSL GVILYTLVSG DATA SEQUENCE SLPFDGQNLK ELRERVLRGK YRIPFYMSTD CENLLKRFLV LNPIKRGTLE DATA SEQUENCE QIMKDRWINA GHEEDELKPF VEPELDISDQ KRIDIMVGMG YSQEEIQESL DATA SEQUENCE SKMKYDEITA TYLLLGR 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 50 Q HA 0.000 nan 4.340 nan 0.000 0.214 50 Q C 0.000 176.004 176.000 0.007 0.000 1.003 50 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 50 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 51 P HA 0.115 nan 4.420 nan 0.000 0.235 51 P C -0.465 176.610 177.300 -0.375 0.000 1.177 51 P CA 0.919 63.917 63.100 -0.169 0.000 0.785 51 P CB 0.194 31.794 31.700 -0.167 0.000 0.885 52 H N -0.891 118.195 119.070 0.028 0.000 2.821 52 H HA 0.625 5.184 4.556 0.004 0.000 0.373 52 H C -1.003 174.328 175.328 0.005 0.000 1.165 52 H CA -0.703 55.360 56.048 0.024 0.000 1.154 52 H CB 2.100 31.866 29.762 0.005 0.000 1.765 52 H HN -0.167 nan 8.280 nan 0.000 0.549 53 I N 1.728 122.377 120.570 0.131 0.000 2.548 53 I HA 0.511 4.684 4.170 0.005 0.000 0.287 53 I C 0.617 176.773 176.117 0.064 0.000 1.103 53 I CA 0.778 62.056 61.300 -0.036 0.000 1.049 53 I CB 0.659 38.435 38.000 -0.372 0.000 1.232 53 I HN 0.891 nan 8.210 nan 0.000 0.429 54 G N 6.676 115.494 108.800 0.030 0.000 2.596 54 G HA2 -0.343 3.620 3.960 0.005 0.000 0.295 54 G HA3 -0.343 3.620 3.960 0.005 0.000 0.295 54 G C 0.416 175.341 174.900 0.042 0.000 1.240 54 G CA 0.515 45.663 45.100 0.079 0.000 0.985 54 G HN 0.705 nan 8.290 nan 0.000 0.555 55 N N 1.022 119.700 118.700 -0.037 0.000 2.389 55 N HA 0.304 5.047 4.740 0.005 0.000 0.237 55 N C -0.822 174.318 175.510 -0.616 0.000 1.148 55 N CA 0.403 53.260 53.050 -0.322 0.000 0.854 55 N CB -0.128 38.114 38.487 -0.408 0.000 1.115 55 N HN 0.418 nan 8.380 nan 0.000 0.492 56 Y N -0.142 120.209 120.300 0.084 0.000 2.425 56 Y HA 0.360 4.913 4.550 0.005 0.000 0.344 56 Y C 0.553 176.539 175.900 0.144 0.000 0.969 56 Y CA -1.127 57.039 58.100 0.109 0.000 1.052 56 Y CB 1.604 40.119 38.460 0.091 0.000 1.215 56 Y HN -0.172 nan 8.280 nan 0.000 0.451 57 R N 3.793 124.425 120.500 0.220 0.000 2.254 57 R HA 0.555 4.898 4.340 0.005 0.000 0.318 57 R C -1.534 174.762 176.300 -0.006 0.000 1.031 57 R CA -0.395 55.709 56.100 0.008 0.000 0.905 57 R CB 0.471 30.766 30.300 -0.008 0.000 1.050 57 R HN 0.804 nan 8.270 nan 0.000 0.456 58 L N 5.745 126.916 121.223 -0.087 0.000 2.312 58 L HA 0.246 4.589 4.340 0.005 0.000 0.281 58 L C 0.051 176.892 176.870 -0.049 0.000 1.070 58 L CA -0.615 54.210 54.840 -0.025 0.000 0.805 58 L CB 1.136 43.189 42.059 -0.009 0.000 1.174 58 L HN 0.601 nan 8.230 nan 0.000 0.434 59 L N 1.905 123.111 121.223 -0.028 0.000 2.801 59 L HA 0.416 4.759 4.340 0.005 0.000 0.221 59 L C 0.205 177.058 176.870 -0.028 0.000 1.895 59 L CA -0.323 54.498 54.840 -0.033 0.000 2.760 59 L CB -0.203 41.837 42.059 -0.032 0.000 2.629 59 L HN 0.464 nan 8.230 nan 0.000 0.670 60 K N 0.519 120.899 120.400 -0.034 0.000 2.298 60 K HA 0.154 4.477 4.320 0.005 0.000 0.280 60 K C -0.706 175.880 176.600 -0.023 0.000 1.032 60 K CA -0.155 56.119 56.287 -0.023 0.000 0.958 60 K CB 0.601 33.089 32.500 -0.019 0.000 0.978 60 K HN 0.392 nan 8.250 nan 0.000 0.472 61 T N 5.393 119.943 114.554 -0.006 0.000 2.784 61 T HA 0.103 4.456 4.350 0.005 0.000 0.291 61 T C 1.181 175.883 174.700 0.004 0.000 0.942 61 T CA -0.149 61.952 62.100 0.001 0.000 1.161 61 T CB -0.042 68.832 68.868 0.010 0.000 0.885 61 T HN 0.627 nan 8.240 nan 0.000 0.534 62 I N 0.500 121.073 120.570 0.004 0.000 4.057 62 I HA 0.533 4.706 4.170 0.005 0.000 0.334 62 I C 0.832 176.970 176.117 0.035 0.000 1.308 62 I CA -0.425 60.889 61.300 0.022 0.000 1.125 62 I CB 0.426 38.442 38.000 0.027 0.000 1.034 62 I HN 0.581 nan 8.210 nan 0.000 0.401 63 G N 1.706 110.523 108.800 0.029 0.000 2.732 63 G HA2 0.519 4.482 3.960 0.005 0.000 0.296 63 G HA3 0.519 4.482 3.960 0.005 0.000 0.296 63 G C -1.972 172.942 174.900 0.022 0.000 1.448 63 G CA -0.687 44.431 45.100 0.030 0.000 0.911 63 G HN 0.114 nan 8.290 nan 0.000 0.528 64 K N 0.871 121.279 120.400 0.014 0.000 2.507 64 K HA 0.744 5.067 4.320 0.005 0.000 0.252 64 K C 0.245 176.838 176.600 -0.012 0.000 0.943 64 K CA -0.115 56.176 56.287 0.006 0.000 0.808 64 K CB 1.500 34.002 32.500 0.004 0.000 1.142 64 K HN 0.895 nan 8.250 nan 0.000 0.426 65 G N 1.874 110.663 108.800 -0.018 0.000 3.016 65 G HA2 0.185 4.147 3.960 0.005 0.000 0.270 65 G HA3 0.185 4.147 3.960 0.005 0.000 0.270 65 G C -0.014 174.815 174.900 -0.120 0.000 1.352 65 G CA -0.786 44.276 45.100 -0.064 0.000 1.060 65 G HN 0.609 nan 8.290 nan 0.000 0.538 66 N N -0.621 117.925 118.700 -0.257 0.000 2.036 66 N HA -0.100 4.643 4.740 0.005 0.000 0.195 66 N C 1.431 176.678 175.510 -0.439 0.000 1.037 66 N CA 1.583 54.333 53.050 -0.500 0.000 0.855 66 N CB -0.162 37.768 38.487 -0.929 0.000 1.033 66 N HN 0.475 nan 8.380 nan 0.000 0.423 67 F N -0.308 119.642 119.950 0.001 0.000 2.706 67 F HA 0.489 5.018 4.527 0.004 0.000 0.313 67 F C 0.592 176.420 175.800 0.045 0.000 1.096 67 F CA -0.687 57.331 58.000 0.029 0.000 1.219 67 F CB 0.802 39.840 39.000 0.064 0.000 1.051 67 F HN -0.077 nan 8.300 nan 0.000 0.568 68 A N 0.594 123.511 122.820 0.162 0.000 2.572 68 A HA 0.742 5.065 4.320 0.005 0.000 0.295 68 A C -1.024 176.598 177.584 0.063 0.000 1.072 68 A CA -0.719 51.390 52.037 0.120 0.000 0.691 68 A CB 1.772 20.875 19.000 0.171 0.000 1.291 68 A HN 0.078 nan 8.150 nan 0.000 0.404 69 K N 0.174 120.600 120.400 0.044 0.000 2.340 69 K HA 0.741 5.064 4.320 0.005 0.000 0.244 69 K C -1.518 175.103 176.600 0.034 0.000 0.973 69 K CA -0.766 55.540 56.287 0.032 0.000 0.828 69 K CB 2.575 35.090 32.500 0.024 0.000 1.226 69 K HN 0.406 nan 8.250 nan 0.000 0.437 70 V N 2.551 122.483 119.914 0.031 0.000 2.531 70 V HA 0.359 4.482 4.120 0.005 0.000 0.301 70 V C -0.789 175.312 176.094 0.012 0.000 1.034 70 V CA -0.884 61.431 62.300 0.025 0.000 0.865 70 V CB 1.692 33.534 31.823 0.032 0.000 0.995 70 V HN 0.654 nan 8.190 nan 0.000 0.424 71 K N 4.041 124.443 120.400 0.004 0.000 2.259 71 K HA 0.608 4.931 4.320 0.005 0.000 0.249 71 K C -0.935 175.626 176.600 -0.065 0.000 0.942 71 K CA -0.823 55.453 56.287 -0.018 0.000 0.816 71 K CB 2.795 35.301 32.500 0.010 0.000 1.155 71 K HN 0.458 nan 8.250 nan 0.000 0.428 72 L N 1.795 122.947 121.223 -0.118 0.000 2.417 72 L HA 0.467 4.810 4.340 0.005 0.000 0.268 72 L C -0.380 176.439 176.870 -0.086 0.000 1.158 72 L CA 0.183 54.903 54.840 -0.200 0.000 0.819 72 L CB 1.124 43.031 42.059 -0.254 0.000 1.112 72 L HN 0.914 nan 8.230 nan 0.000 0.458 73 A N 4.916 127.710 122.820 -0.045 0.000 2.602 73 A HA 0.710 5.033 4.320 0.005 0.000 0.290 73 A C -1.294 176.363 177.584 0.123 0.000 1.114 73 A CA -0.749 51.321 52.037 0.056 0.000 0.683 73 A CB 1.764 20.828 19.000 0.106 0.000 1.281 73 A HN 0.732 nan 8.150 nan 0.000 0.416 74 R N 0.581 121.187 120.500 0.176 0.000 2.513 74 R HA 0.359 4.702 4.340 0.005 0.000 0.301 74 R C -0.925 175.510 176.300 0.226 0.000 0.968 74 R CA -0.503 55.704 56.100 0.179 0.000 0.872 74 R CB 0.980 31.336 30.300 0.093 0.000 1.177 74 R HN 0.970 nan 8.270 nan 0.000 0.444 75 H N 6.454 125.588 119.070 0.107 0.000 2.975 75 H HA 0.032 4.592 4.556 0.005 0.000 0.303 75 H C 1.376 176.624 175.328 -0.133 0.000 1.023 75 H CA 0.333 56.294 56.048 -0.144 0.000 1.473 75 H CB 0.896 30.601 29.762 -0.096 0.000 1.498 75 H HN 0.749 nan 8.280 nan 0.000 0.549 76 I N 2.543 122.821 120.570 -0.487 0.000 2.493 76 I HA -0.202 3.971 4.170 0.005 0.000 0.254 76 I C 1.081 176.992 176.117 -0.343 0.000 1.160 76 I CA 1.007 62.114 61.300 -0.322 0.000 1.445 76 I CB -0.017 37.831 38.000 -0.254 0.000 1.086 76 I HN 0.478 nan 8.210 nan 0.000 0.433 77 L N 1.117 121.974 121.223 -0.610 0.000 2.307 77 L HA 0.022 4.365 4.340 0.005 0.000 0.211 77 L C 2.467 179.281 176.870 -0.092 0.000 1.099 77 L CA 1.409 56.069 54.840 -0.300 0.000 0.816 77 L CB -0.488 41.420 42.059 -0.251 0.000 0.952 77 L HN 0.458 nan 8.230 nan 0.000 0.455 78 T N -5.178 109.396 114.554 0.033 0.000 2.985 78 T HA 0.265 4.618 4.350 0.005 0.000 0.254 78 T C 1.474 176.208 174.700 0.056 0.000 1.021 78 T CA 0.495 62.653 62.100 0.096 0.000 0.957 78 T CB 0.898 69.856 68.868 0.151 0.000 1.047 78 T HN 0.331 nan 8.240 nan 0.000 0.511 79 G N 2.438 111.266 108.800 0.047 0.000 2.168 79 G HA2 -0.255 3.708 3.960 0.005 0.000 0.263 79 G HA3 -0.255 3.708 3.960 0.005 0.000 0.263 79 G C 0.118 175.059 174.900 0.069 0.000 0.977 79 G CA -0.159 44.965 45.100 0.041 0.000 0.659 79 G HN 0.624 nan 8.290 nan 0.000 0.533 80 R N 0.832 121.387 120.500 0.091 0.000 2.539 80 R HA 0.451 4.793 4.340 0.005 0.000 0.275 80 R C 0.514 176.887 176.300 0.121 0.000 1.077 80 R CA -0.762 55.381 56.100 0.072 0.000 1.097 80 R CB 0.428 30.725 30.300 -0.004 0.000 1.018 80 R HN 0.640 nan 8.270 nan 0.000 0.483 81 E N 1.587 121.862 120.200 0.125 0.000 2.313 81 E HA 0.305 4.657 4.350 0.005 0.000 0.276 81 E C -0.512 176.209 176.600 0.202 0.000 1.031 81 E CA -0.591 55.897 56.400 0.148 0.000 0.857 81 E CB 0.824 30.618 29.700 0.156 0.000 1.040 81 E HN 0.399 nan 8.360 nan 0.000 0.408 82 V N 0.073 120.093 119.914 0.176 0.000 3.160 82 V HA 0.903 5.026 4.120 0.005 0.000 0.310 82 V C -0.967 175.169 176.094 0.068 0.000 1.181 82 V CA -0.864 61.571 62.300 0.224 0.000 1.047 82 V CB 1.500 33.479 31.823 0.261 0.000 1.068 82 V HN 0.734 nan 8.190 nan 0.000 0.441 83 A N 2.130 124.999 122.820 0.082 0.000 2.303 83 A HA 0.898 5.220 4.320 0.005 0.000 0.320 83 A C -0.654 176.921 177.584 -0.015 0.000 1.192 83 A CA -0.647 51.388 52.037 -0.003 0.000 0.821 83 A CB 0.644 19.695 19.000 0.084 0.000 1.188 83 A HN 0.882 nan 8.150 nan 0.000 0.492 84 I N 2.195 122.748 120.570 -0.029 0.000 2.355 84 I HA 0.290 4.462 4.170 0.005 0.000 0.288 84 I C 0.027 176.153 176.117 0.016 0.000 0.999 84 I CA -0.701 60.589 61.300 -0.018 0.000 1.163 84 I CB 1.866 39.855 38.000 -0.018 0.000 1.316 84 I HN 0.718 nan 8.210 nan 0.000 0.454 85 K N 7.621 128.024 120.400 0.005 0.000 2.258 85 K HA 0.558 4.881 4.320 0.005 0.000 0.284 85 K C -1.125 175.472 176.600 -0.005 0.000 1.051 85 K CA -0.003 56.289 56.287 0.008 0.000 0.923 85 K CB 0.754 33.248 32.500 -0.010 0.000 1.046 85 K HN 0.552 nan 8.250 nan 0.000 0.474 86 I N 6.464 127.013 120.570 -0.034 0.000 2.382 86 I HA 0.319 4.492 4.170 0.005 0.000 0.285 86 I C -0.757 175.279 176.117 -0.135 0.000 1.007 86 I CA -0.626 60.571 61.300 -0.171 0.000 1.142 86 I CB 1.224 39.150 38.000 -0.124 0.000 1.289 86 I HN 0.524 nan 8.210 nan 0.000 0.453 87 I N 4.983 125.440 120.570 -0.188 0.000 2.330 87 I HA 0.206 4.379 4.170 0.005 0.000 0.289 87 I C -0.137 175.895 176.117 -0.141 0.000 1.001 87 I CA -0.522 60.716 61.300 -0.104 0.000 1.193 87 I CB 1.329 39.267 38.000 -0.103 0.000 1.345 87 I HN 0.462 nan 8.210 nan 0.000 0.461 88 D N 5.877 126.238 120.400 -0.065 0.000 2.346 88 D HA 0.063 4.705 4.640 0.005 0.000 0.260 88 D C 0.826 177.074 176.300 -0.087 0.000 1.252 88 D CA 0.346 54.310 54.000 -0.060 0.000 0.895 88 D CB 0.977 41.780 40.800 0.005 0.000 1.097 88 D HN 0.381 nan 8.370 nan 0.000 0.489 89 K N 1.111 121.452 120.400 -0.098 0.000 2.186 89 K HA -0.061 4.262 4.320 0.005 0.000 0.202 89 K C 1.901 178.441 176.600 -0.100 0.000 1.052 89 K CA 1.088 57.306 56.287 -0.116 0.000 0.965 89 K CB 0.144 32.594 32.500 -0.082 0.000 0.746 89 K HN 0.559 nan 8.250 nan 0.000 0.457 90 T N -0.983 113.532 114.554 -0.065 0.000 3.077 90 T HA -0.121 4.232 4.350 0.005 0.000 0.269 90 T C 1.437 176.092 174.700 -0.075 0.000 1.146 90 T CA 0.929 62.998 62.100 -0.051 0.000 1.091 90 T CB -0.046 68.809 68.868 -0.022 0.000 0.892 90 T HN 0.153 nan 8.240 nan 0.000 0.533 91 Q N 0.078 119.804 119.800 -0.123 0.000 2.247 91 Q HA 0.396 4.739 4.340 0.005 0.000 0.204 91 Q C -0.282 175.483 176.000 -0.391 0.000 0.872 91 Q CA -0.126 55.565 55.803 -0.186 0.000 0.951 91 Q CB 0.435 29.115 28.738 -0.097 0.000 1.099 91 Q HN 0.550 nan 8.270 nan 0.000 0.501 92 L N 2.203 123.239 121.223 -0.312 0.000 2.317 92 L HA 0.321 4.664 4.340 0.005 0.000 0.281 92 L C 0.030 176.794 176.870 -0.176 0.000 1.024 92 L CA -1.116 53.535 54.840 -0.314 0.000 0.810 92 L CB 1.028 42.931 42.059 -0.259 0.000 1.240 92 L HN 0.134 nan 8.230 nan 0.000 0.427 93 N N 2.768 121.380 118.700 -0.146 0.000 2.381 93 N HA 0.244 4.987 4.740 0.005 0.000 0.254 93 N C -2.182 173.291 175.510 -0.061 0.000 1.264 93 N CA -1.596 51.405 53.050 -0.082 0.000 0.942 93 N CB 0.027 38.477 38.487 -0.062 0.000 1.190 93 N HN 0.169 nan 8.380 nan 0.000 0.495 94 P HA -0.289 nan 4.420 nan 0.000 0.219 94 P C 1.409 178.707 177.300 -0.003 0.000 1.158 94 P CA 2.740 65.835 63.100 -0.008 0.000 0.895 94 P CB -0.215 31.485 31.700 0.001 0.000 0.792 95 T N -3.363 111.185 114.554 -0.009 0.000 2.701 95 T HA -0.121 4.232 4.350 0.005 0.000 0.263 95 T C 2.002 176.703 174.700 0.002 0.000 1.040 95 T CA 2.072 64.171 62.100 -0.001 0.000 1.147 95 T CB -1.275 67.589 68.868 -0.007 0.000 0.865 95 T HN -0.050 nan 8.240 nan 0.000 0.426 96 S N 1.384 117.078 115.700 -0.011 0.000 2.387 96 S HA -0.029 4.444 4.470 0.005 0.000 0.230 96 S C 1.854 176.472 174.600 0.031 0.000 1.035 96 S CA 1.300 59.521 58.200 0.034 0.000 1.014 96 S CB -0.683 62.500 63.200 -0.029 0.000 0.836 96 S HN 0.385 nan 8.310 nan 0.000 0.466 97 L N 1.602 122.780 121.223 -0.075 0.000 2.056 97 L HA -0.048 4.295 4.340 0.005 0.000 0.207 97 L C 2.391 179.132 176.870 -0.216 0.000 1.078 97 L CA 1.671 56.382 54.840 -0.214 0.000 0.749 97 L CB -0.563 41.421 42.059 -0.124 0.000 0.901 97 L HN 0.154 nan 8.230 nan 0.000 0.433 98 Q N -0.388 119.408 119.800 -0.006 0.000 2.119 98 Q HA -0.242 4.101 4.340 0.005 0.000 0.201 98 Q C 2.262 178.296 176.000 0.056 0.000 0.972 98 Q CA 1.430 57.291 55.803 0.096 0.000 0.847 98 Q CB -0.228 28.569 28.738 0.097 0.000 0.903 98 Q HN 0.525 nan 8.270 nan 0.000 0.433 99 K N 0.477 120.900 120.400 0.037 0.000 2.032 99 K HA -0.193 4.130 4.320 0.005 0.000 0.209 99 K C 2.097 178.708 176.600 0.018 0.000 1.048 99 K CA 1.025 57.357 56.287 0.074 0.000 0.927 99 K CB -0.233 32.347 32.500 0.133 0.000 0.712 99 K HN 0.065 nan 8.250 nan 0.000 0.441 100 L N 0.618 121.718 121.223 -0.204 0.000 1.990 100 L HA -0.189 4.154 4.340 0.005 0.000 0.213 100 L C 1.978 178.657 176.870 -0.318 0.000 1.072 100 L CA 1.839 56.290 54.840 -0.649 0.000 0.755 100 L CB -0.684 40.711 42.059 -1.107 0.000 0.889 100 L HN 0.170 nan 8.230 nan 0.000 0.432 101 F N -0.136 119.749 119.950 -0.107 0.000 2.186 101 F HA -0.110 4.416 4.527 -0.001 0.000 0.299 101 F C 2.753 178.539 175.800 -0.023 0.000 1.090 101 F CA 1.538 59.502 58.000 -0.061 0.000 1.307 101 F CB -0.877 38.096 39.000 -0.045 0.000 1.019 101 F HN 0.168 nan 8.300 nan 0.000 0.489 102 R N 0.876 121.475 120.500 0.164 0.000 2.081 102 R HA -0.157 4.186 4.340 0.005 0.000 0.235 102 R C 1.888 178.255 176.300 0.111 0.000 1.131 102 R CA 1.820 57.990 56.100 0.116 0.000 0.960 102 R CB -0.305 30.049 30.300 0.091 0.000 0.856 102 R HN 0.311 nan 8.270 nan 0.000 0.436 103 E N -0.061 120.208 120.200 0.117 0.000 2.152 103 E HA -0.115 4.238 4.350 0.005 0.000 0.192 103 E C 2.009 178.728 176.600 0.199 0.000 0.983 103 E CA 1.191 57.705 56.400 0.189 0.000 0.818 103 E CB 0.137 29.967 29.700 0.216 0.000 0.758 103 E HN 0.163 nan 8.360 nan 0.000 0.467 104 V N 1.312 121.309 119.914 0.138 0.000 2.343 104 V HA -0.271 3.852 4.120 0.005 0.000 0.247 104 V C 2.244 178.346 176.094 0.013 0.000 1.051 104 V CA 1.747 64.089 62.300 0.069 0.000 1.036 104 V CB -0.446 31.427 31.823 0.083 0.000 0.654 104 V HN 0.197 nan 8.190 nan 0.000 0.451 105 R N -0.495 120.032 120.500 0.045 0.000 2.096 105 R HA -0.086 4.257 4.340 0.005 0.000 0.235 105 R C 2.244 178.557 176.300 0.021 0.000 1.127 105 R CA 1.558 57.667 56.100 0.015 0.000 0.968 105 R CB -0.382 29.940 30.300 0.037 0.000 0.861 105 R HN 0.456 nan 8.270 nan 0.000 0.440 106 I N 0.581 121.187 120.570 0.061 0.000 2.226 106 I HA -0.308 3.865 4.170 0.005 0.000 0.245 106 I C 2.351 178.498 176.117 0.050 0.000 1.100 106 I CA 1.396 62.741 61.300 0.075 0.000 1.374 106 I CB -0.182 37.891 38.000 0.123 0.000 1.057 106 I HN 0.191 nan 8.210 nan 0.000 0.413 107 M N 0.157 119.771 119.600 0.023 0.000 2.202 107 M HA -0.237 4.245 4.480 0.005 0.000 0.262 107 M C 2.107 178.363 176.300 -0.073 0.000 1.063 107 M CA 1.774 57.051 55.300 -0.039 0.000 1.097 107 M CB -0.475 32.054 32.600 -0.118 0.000 1.382 107 M HN 0.101 nan 8.290 nan 0.000 0.413 108 K N 0.681 121.000 120.400 -0.134 0.000 2.283 108 K HA -0.077 4.246 4.320 0.005 0.000 0.202 108 K C 1.637 178.264 176.600 0.045 0.000 1.048 108 K CA 0.990 57.166 56.287 -0.185 0.000 0.948 108 K CB -0.227 32.095 32.500 -0.297 0.000 0.742 108 K HN 0.551 nan 8.250 nan 0.000 0.458 109 I N -2.272 118.334 120.570 0.061 0.000 3.956 109 I HA 0.122 4.295 4.170 0.005 0.000 0.333 109 I C -0.141 176.074 176.117 0.163 0.000 1.302 109 I CA -0.209 61.159 61.300 0.113 0.000 1.122 109 I CB 0.228 38.274 38.000 0.077 0.000 1.013 109 I HN -0.154 nan 8.210 nan 0.000 0.405 110 L N 3.954 125.272 121.223 0.157 0.000 2.282 110 L HA 0.382 4.725 4.340 0.005 0.000 0.287 110 L C -0.572 176.440 176.870 0.237 0.000 1.075 110 L CA 0.065 55.060 54.840 0.259 0.000 0.839 110 L CB -0.165 41.989 42.059 0.159 0.000 1.219 110 L HN 0.253 nan 8.230 nan 0.000 0.434 111 N N 3.238 122.130 118.700 0.319 0.000 2.696 111 N HA 0.267 5.010 4.740 0.005 0.000 0.246 111 N C -1.178 174.272 175.510 -0.099 0.000 1.057 111 N CA -0.342 52.787 53.050 0.131 0.000 0.867 111 N CB 1.273 39.872 38.487 0.187 0.000 1.141 111 N HN 0.526 nan 8.380 nan 0.000 0.517 112 H N 2.215 121.050 119.070 -0.392 0.000 2.974 112 H HA 0.259 4.819 4.556 0.005 0.000 0.366 112 H C -2.152 172.872 175.328 -0.507 0.000 1.155 112 H CA -1.322 54.227 56.048 -0.833 0.000 1.186 112 H CB 2.891 31.956 29.762 -1.161 0.000 1.799 112 H HN 0.108 nan 8.280 nan 0.000 0.541 113 P HA -0.067 nan 4.420 nan 0.000 0.226 113 P C -0.135 177.071 177.300 -0.156 0.000 1.146 113 P CA 1.047 63.951 63.100 -0.326 0.000 0.773 113 P CB 0.297 31.791 31.700 -0.344 0.000 0.772 114 N N -0.839 117.879 118.700 0.031 0.000 2.275 114 N HA 0.264 5.007 4.740 0.005 0.000 0.236 114 N C -0.089 175.371 175.510 -0.082 0.000 1.154 114 N CA -0.131 52.917 53.050 -0.003 0.000 0.866 114 N CB 0.409 38.893 38.487 -0.005 0.000 1.093 114 N HN 0.134 nan 8.380 nan 0.000 0.515 115 I N 0.753 121.272 120.570 -0.084 0.000 2.498 115 I HA 0.256 4.429 4.170 0.005 0.000 0.290 115 I C -0.122 175.930 176.117 -0.107 0.000 1.032 115 I CA -1.220 60.002 61.300 -0.129 0.000 1.073 115 I CB 2.366 40.278 38.000 -0.147 0.000 1.251 115 I HN -0.234 nan 8.210 nan 0.000 0.426 116 V N 5.830 125.677 119.914 -0.112 0.000 2.625 116 V HA -0.113 4.010 4.120 0.005 0.000 0.305 116 V C 0.505 176.491 176.094 -0.179 0.000 1.055 116 V CA 0.501 62.718 62.300 -0.138 0.000 1.209 116 V CB 0.069 31.812 31.823 -0.134 0.000 0.877 116 V HN 0.646 nan 8.190 nan 0.000 0.489 117 K N 4.353 124.599 120.400 -0.258 0.000 2.172 117 K HA 0.503 4.826 4.320 0.005 0.000 0.276 117 K C -0.605 175.686 176.600 -0.516 0.000 1.013 117 K CA -0.835 55.267 56.287 -0.308 0.000 0.913 117 K CB 1.206 33.545 32.500 -0.269 0.000 1.055 117 K HN 0.527 nan 8.250 nan 0.000 0.461 118 L N 4.492 125.548 121.223 -0.280 0.000 2.349 118 L HA 0.263 4.606 4.340 0.005 0.000 0.275 118 L C -0.478 176.361 176.870 -0.051 0.000 1.115 118 L CA 0.460 55.164 54.840 -0.226 0.000 0.820 118 L CB 0.481 42.459 42.059 -0.135 0.000 1.135 118 L HN 0.765 nan 8.230 nan 0.000 0.445 119 F N 1.606 121.652 119.950 0.160 0.000 2.602 119 F HA 0.402 4.932 4.527 0.006 0.000 0.284 119 F C 0.671 176.612 175.800 0.234 0.000 1.111 119 F CA -0.157 57.941 58.000 0.164 0.000 1.405 119 F CB 0.135 39.177 39.000 0.071 0.000 1.121 119 F HN 0.567 nan 8.300 nan 0.000 0.603 120 E N -0.262 120.179 120.200 0.403 0.000 2.375 120 E HA 0.510 4.862 4.350 0.005 0.000 0.280 120 E C -1.921 174.814 176.600 0.226 0.000 0.972 120 E CA -0.439 56.161 56.400 0.333 0.000 0.782 120 E CB 2.521 32.401 29.700 0.299 0.000 1.229 120 E HN -0.240 nan 8.360 nan 0.000 0.439 121 V N 4.540 124.587 119.914 0.221 0.000 2.495 121 V HA 0.532 4.655 4.120 0.005 0.000 0.298 121 V C -0.299 175.900 176.094 0.175 0.000 1.031 121 V CA -0.550 61.845 62.300 0.159 0.000 0.871 121 V CB 1.455 33.349 31.823 0.119 0.000 0.988 121 V HN 0.539 nan 8.190 nan 0.000 0.432 122 I N 4.009 124.699 120.570 0.200 0.000 2.436 122 I HA 0.555 4.727 4.170 0.005 0.000 0.289 122 I C -0.350 175.940 176.117 0.289 0.000 1.010 122 I CA -0.317 61.107 61.300 0.207 0.000 1.098 122 I CB 1.985 40.055 38.000 0.117 0.000 1.266 122 I HN 0.662 nan 8.210 nan 0.000 0.434 123 E N 4.802 125.133 120.200 0.219 0.000 2.272 123 E HA 0.579 4.932 4.350 0.005 0.000 0.269 123 E C -1.010 175.697 176.600 0.178 0.000 0.877 123 E CA -0.502 56.023 56.400 0.208 0.000 0.755 123 E CB 2.085 31.884 29.700 0.165 0.000 1.192 123 E HN 0.697 nan 8.360 nan 0.000 0.422 124 T N 0.106 114.768 114.554 0.180 0.000 2.883 124 T HA 0.305 4.658 4.350 0.005 0.000 0.284 124 T C 0.882 175.644 174.700 0.103 0.000 1.041 124 T CA -0.539 61.644 62.100 0.138 0.000 1.007 124 T CB 1.265 70.229 68.868 0.161 0.000 1.220 124 T HN 0.518 nan 8.240 nan 0.000 0.552 125 E N 0.507 120.754 120.200 0.080 0.000 2.110 125 E HA -0.146 4.207 4.350 0.005 0.000 0.193 125 E C 1.861 178.492 176.600 0.052 0.000 0.988 125 E CA 1.225 57.663 56.400 0.063 0.000 0.804 125 E CB -0.120 29.609 29.700 0.049 0.000 0.745 125 E HN 0.785 nan 8.360 nan 0.000 0.458 126 K N 0.500 120.928 120.400 0.047 0.000 2.354 126 K HA 0.112 4.435 4.320 0.005 0.000 0.194 126 K C 0.130 176.721 176.600 -0.014 0.000 1.045 126 K CA 0.495 56.793 56.287 0.018 0.000 1.026 126 K CB 0.791 33.303 32.500 0.019 0.000 0.866 126 K HN -0.171 nan 8.250 nan 0.000 0.530 127 T N 1.647 116.196 114.554 -0.009 0.000 2.893 127 T HA 0.408 4.761 4.350 0.005 0.000 0.293 127 T C -1.750 172.878 174.700 -0.120 0.000 1.027 127 T CA -0.751 61.268 62.100 -0.135 0.000 0.988 127 T CB 1.974 70.695 68.868 -0.245 0.000 1.043 127 T HN 0.126 nan 8.240 nan 0.000 0.461 128 L N 3.551 124.645 121.223 -0.215 0.000 2.313 128 L HA 0.625 4.968 4.340 0.005 0.000 0.283 128 L C -1.790 174.938 176.870 -0.236 0.000 1.013 128 L CA -0.585 54.191 54.840 -0.106 0.000 0.816 128 L CB 0.506 42.514 42.059 -0.084 0.000 1.236 128 L HN 0.607 nan 8.230 nan 0.000 0.419 129 Y N 5.547 125.860 120.300 0.022 0.000 2.335 129 Y HA 0.595 5.148 4.550 0.005 0.000 0.338 129 Y C -0.527 175.363 175.900 -0.016 0.000 0.977 129 Y CA -0.675 57.425 58.100 -0.000 0.000 1.114 129 Y CB 1.461 39.923 38.460 0.003 0.000 1.182 129 Y HN 0.376 nan 8.280 nan 0.000 0.463 130 L N 5.507 126.778 121.223 0.080 0.000 2.298 130 L HA 0.467 4.810 4.340 0.005 0.000 0.284 130 L C -1.033 175.824 176.870 -0.021 0.000 1.013 130 L CA -0.789 54.058 54.840 0.013 0.000 0.824 130 L CB 0.963 42.986 42.059 -0.059 0.000 1.221 130 L HN 0.489 nan 8.230 nan 0.000 0.418 131 I N 5.324 125.880 120.570 -0.023 0.000 2.337 131 I HA 0.350 4.523 4.170 0.005 0.000 0.291 131 I C 0.353 176.461 176.117 -0.016 0.000 1.046 131 I CA 0.226 61.488 61.300 -0.065 0.000 1.324 131 I CB 0.942 38.845 38.000 -0.163 0.000 1.409 131 I HN 0.579 nan 8.210 nan 0.000 0.494 132 M N 3.330 122.893 119.600 -0.061 0.000 2.667 132 M HA 0.607 5.090 4.480 0.005 0.000 0.286 132 M C -0.417 175.761 176.300 -0.204 0.000 1.270 132 M CA -0.937 54.195 55.300 -0.280 0.000 0.826 132 M CB 1.734 34.185 32.600 -0.249 0.000 1.743 132 M HN 0.419 nan 8.290 nan 0.000 0.460 133 E N 1.310 121.215 120.200 -0.491 0.000 2.452 133 E HA -0.030 4.323 4.350 0.005 0.000 0.261 133 E C -1.912 174.755 176.600 0.111 0.000 0.987 133 E CA 0.004 56.356 56.400 -0.080 0.000 0.926 133 E CB 0.555 30.146 29.700 -0.183 0.000 0.934 133 E HN 0.541 nan 8.360 nan 0.000 0.452 134 Y N 3.443 123.793 120.300 0.083 0.000 2.335 134 Y HA 0.472 5.024 4.550 0.004 0.000 0.339 134 Y C -0.900 175.021 175.900 0.034 0.000 0.987 134 Y CA -1.443 56.687 58.100 0.049 0.000 1.140 134 Y CB 1.121 39.627 38.460 0.076 0.000 1.173 134 Y HN 0.475 nan 8.280 nan 0.000 0.486 135 A N 4.309 126.957 122.820 -0.287 0.000 2.273 135 A HA 0.437 4.760 4.320 0.005 0.000 0.320 135 A C 0.543 177.764 177.584 -0.605 0.000 1.358 135 A CA -0.020 51.806 52.037 -0.352 0.000 0.910 135 A CB -0.142 18.764 19.000 -0.157 0.000 1.159 135 A HN 0.914 nan 8.150 nan 0.000 0.526 136 S N 1.673 116.938 115.700 -0.726 0.000 2.593 136 S HA 0.078 4.551 4.470 0.005 0.000 0.217 136 S C 1.312 175.794 174.600 -0.197 0.000 0.966 136 S CA 0.653 58.475 58.200 -0.630 0.000 0.914 136 S CB 0.159 63.078 63.200 -0.469 0.000 0.776 136 S HN 0.931 nan 8.310 nan 0.000 0.523 137 G N 0.770 109.482 108.800 -0.146 0.000 2.985 137 G HA2 0.492 4.454 3.960 0.005 0.000 0.209 137 G HA3 0.492 4.454 3.960 0.005 0.000 0.209 137 G C 0.897 175.808 174.900 0.018 0.000 1.165 137 G CA 0.014 45.088 45.100 -0.044 0.000 0.776 137 G HN 1.052 nan 8.290 nan 0.000 0.541 138 G N 0.139 108.944 108.800 0.010 0.000 2.698 138 G HA2 -0.216 3.747 3.960 0.005 0.000 0.233 138 G HA3 -0.216 3.747 3.960 0.005 0.000 0.233 138 G C -0.328 174.611 174.900 0.065 0.000 1.352 138 G CA -0.360 44.774 45.100 0.058 0.000 0.879 138 G HN 0.484 nan 8.290 nan 0.000 0.567 139 E N -0.678 119.583 120.200 0.102 0.000 2.331 139 E HA 0.384 4.736 4.350 0.005 0.000 0.272 139 E C 1.514 178.214 176.600 0.165 0.000 1.036 139 E CA -0.277 56.194 56.400 0.120 0.000 0.864 139 E CB 1.770 31.555 29.700 0.142 0.000 1.035 139 E HN 0.397 nan 8.360 nan 0.000 0.408 140 V N 2.969 122.972 119.914 0.148 0.000 2.287 140 V HA -0.280 3.843 4.120 0.005 0.000 0.248 140 V C 1.698 177.950 176.094 0.263 0.000 1.053 140 V CA 1.768 64.168 62.300 0.166 0.000 1.027 140 V CB -0.478 31.423 31.823 0.131 0.000 0.646 140 V HN 0.706 nan 8.190 nan 0.000 0.447 141 F N 1.188 121.225 119.950 0.144 0.000 2.171 141 F HA -0.166 4.364 4.527 0.006 0.000 0.300 141 F C 2.178 178.065 175.800 0.145 0.000 1.090 141 F CA 1.786 59.880 58.000 0.157 0.000 1.293 141 F CB -0.286 38.815 39.000 0.170 0.000 1.013 141 F HN 0.237 nan 8.300 nan 0.000 0.486 142 D N -1.039 119.504 120.400 0.239 0.000 2.144 142 D HA -0.241 4.401 4.640 0.005 0.000 0.199 142 D C 1.961 178.305 176.300 0.074 0.000 0.984 142 D CA 1.271 55.346 54.000 0.125 0.000 0.834 142 D CB -0.697 40.191 40.800 0.146 0.000 0.955 142 D HN 0.413 nan 8.370 nan 0.000 0.465 143 Y N 1.284 121.608 120.300 0.040 0.000 2.181 143 Y HA -0.146 4.407 4.550 0.005 0.000 0.288 143 Y C 2.173 178.102 175.900 0.048 0.000 1.146 143 Y CA 1.259 59.417 58.100 0.096 0.000 1.164 143 Y CB -0.219 38.295 38.460 0.091 0.000 0.982 143 Y HN -0.092 nan 8.280 nan 0.000 0.515 144 L N -1.443 119.813 121.223 0.055 0.000 2.093 144 L HA -0.193 4.150 4.340 0.005 0.000 0.208 144 L C 2.293 179.000 176.870 -0.272 0.000 1.085 144 L CA 0.843 55.612 54.840 -0.117 0.000 0.755 144 L CB -0.711 41.235 42.059 -0.188 0.000 0.904 144 L HN 0.077 nan 8.230 nan 0.000 0.435 145 V N 0.153 119.853 119.914 -0.357 0.000 2.407 145 V HA -0.275 3.848 4.120 0.005 0.000 0.248 145 V C 2.717 178.666 176.094 -0.241 0.000 1.055 145 V CA 1.847 63.975 62.300 -0.285 0.000 1.049 145 V CB -0.807 30.884 31.823 -0.220 0.000 0.662 145 V HN 0.477 nan 8.190 nan 0.000 0.455 146 A N -1.287 121.356 122.820 -0.296 0.000 1.897 146 A HA -0.156 4.167 4.320 0.005 0.000 0.215 146 A C 1.976 179.178 177.584 -0.637 0.000 1.181 146 A CA 1.433 53.185 52.037 -0.476 0.000 0.620 146 A CB -0.436 18.199 19.000 -0.608 0.000 0.821 146 A HN 0.688 nan 8.150 nan 0.000 0.443 147 H N -1.339 117.519 119.070 -0.352 0.000 2.755 147 H HA 0.341 4.900 4.556 0.004 0.000 0.273 147 H C 1.299 176.500 175.328 -0.211 0.000 1.055 147 H CA 0.454 56.307 56.048 -0.324 0.000 1.191 147 H CB 0.177 29.626 29.762 -0.523 0.000 1.536 147 H HN 0.648 nan 8.280 nan 0.000 0.529 148 G N 2.458 111.189 108.800 -0.115 0.000 2.741 148 G HA2 -0.290 3.673 3.960 0.005 0.000 0.222 148 G HA3 -0.290 3.673 3.960 0.005 0.000 0.222 148 G C 0.107 174.961 174.900 -0.076 0.000 1.364 148 G CA -0.284 44.754 45.100 -0.103 0.000 0.866 148 G HN 0.543 nan 8.290 nan 0.000 0.555 149 R N -0.753 119.686 120.500 -0.102 0.000 2.756 149 R HA 0.368 4.711 4.340 0.005 0.000 0.264 149 R C 0.570 176.838 176.300 -0.054 0.000 1.026 149 R CA 0.120 56.164 56.100 -0.093 0.000 1.121 149 R CB 0.195 30.395 30.300 -0.167 0.000 0.999 149 R HN 0.518 nan 8.270 nan 0.000 0.449 150 M N 1.967 121.562 119.600 -0.010 0.000 2.249 150 M HA 0.230 4.713 4.480 0.005 0.000 0.351 150 M C 0.209 176.505 176.300 -0.006 0.000 1.180 150 M CA -0.204 55.109 55.300 0.021 0.000 1.127 150 M CB 1.503 34.141 32.600 0.063 0.000 1.546 150 M HN 0.484 nan 8.290 nan 0.000 0.461 151 K N 1.478 121.874 120.400 -0.008 0.000 2.336 151 K HA -0.016 4.307 4.320 0.005 0.000 0.262 151 K C 0.752 177.387 176.600 0.059 0.000 0.992 151 K CA 0.022 56.308 56.287 -0.001 0.000 0.927 151 K CB 0.557 33.051 32.500 -0.010 0.000 0.956 151 K HN 0.649 nan 8.250 nan 0.000 0.495 152 E N 1.571 121.832 120.200 0.102 0.000 2.110 152 E HA -0.249 4.104 4.350 0.005 0.000 0.193 152 E C 1.827 178.461 176.600 0.057 0.000 0.988 152 E CA 1.328 57.857 56.400 0.215 0.000 0.804 152 E CB 0.041 29.947 29.700 0.342 0.000 0.745 152 E HN 0.424 nan 8.360 nan 0.000 0.458 153 K N 1.296 121.689 120.400 -0.012 0.000 2.044 153 K HA -0.257 4.066 4.320 0.005 0.000 0.210 153 K C 2.162 178.745 176.600 -0.029 0.000 1.049 153 K CA 1.816 58.066 56.287 -0.062 0.000 0.927 153 K CB 0.007 32.477 32.500 -0.050 0.000 0.713 153 K HN 0.049 nan 8.250 nan 0.000 0.443 154 E N -0.430 119.774 120.200 0.007 0.000 2.107 154 E HA -0.132 4.220 4.350 0.005 0.000 0.191 154 E C 1.791 178.423 176.600 0.054 0.000 0.982 154 E CA 0.780 57.190 56.400 0.017 0.000 0.809 154 E CB -0.105 29.604 29.700 0.014 0.000 0.756 154 E HN 0.417 nan 8.360 nan 0.000 0.459 155 A N 1.899 124.782 122.820 0.105 0.000 1.940 155 A HA -0.243 4.080 4.320 0.005 0.000 0.219 155 A C 2.216 179.962 177.584 0.271 0.000 1.176 155 A CA 1.740 53.894 52.037 0.194 0.000 0.631 155 A CB -0.655 18.495 19.000 0.250 0.000 0.814 155 A HN 0.282 nan 8.150 nan 0.000 0.446 156 R N 0.353 120.926 120.500 0.122 0.000 2.073 156 R HA -0.154 4.188 4.340 0.005 0.000 0.234 156 R C 2.462 178.789 176.300 0.046 0.000 1.134 156 R CA 2.238 58.299 56.100 -0.065 0.000 0.952 156 R CB -0.399 29.596 30.300 -0.509 0.000 0.850 156 R HN 0.632 nan 8.270 nan 0.000 0.433 157 S N 0.304 116.021 115.700 0.029 0.000 2.399 157 S HA -0.083 4.390 4.470 0.005 0.000 0.231 157 S C 1.661 176.284 174.600 0.037 0.000 1.022 157 S CA 0.802 59.019 58.200 0.027 0.000 0.983 157 S CB -0.064 63.149 63.200 0.021 0.000 0.803 157 S HN 0.233 nan 8.310 nan 0.000 0.480 158 K N 0.887 121.331 120.400 0.073 0.000 2.062 158 K HA 0.190 4.512 4.320 0.005 0.000 0.205 158 K C 1.673 178.360 176.600 0.145 0.000 1.051 158 K CA 0.777 57.111 56.287 0.078 0.000 0.941 158 K CB -1.113 31.433 32.500 0.077 0.000 0.719 158 K HN 0.487 nan 8.250 nan 0.000 0.440 159 F N 2.285 122.276 119.950 0.069 0.000 2.259 159 F HA -0.051 4.479 4.527 0.005 0.000 0.298 159 F C 2.142 177.988 175.800 0.076 0.000 1.088 159 F CA 0.974 59.032 58.000 0.097 0.000 1.358 159 F CB 0.012 39.146 39.000 0.222 0.000 1.040 159 F HN -0.078 nan 8.300 nan 0.000 0.505 160 R N -0.113 120.425 120.500 0.062 0.000 2.091 160 R HA -0.216 4.126 4.340 0.005 0.000 0.238 160 R C 2.213 178.449 176.300 -0.106 0.000 1.136 160 R CA 2.047 58.109 56.100 -0.062 0.000 0.959 160 R CB -0.510 29.733 30.300 -0.094 0.000 0.856 160 R HN 0.417 nan 8.270 nan 0.000 0.437 161 Q N 0.089 119.844 119.800 -0.076 0.000 2.084 161 Q HA -0.140 4.203 4.340 0.005 0.000 0.202 161 Q C 2.149 178.064 176.000 -0.142 0.000 0.978 161 Q CA 1.351 57.108 55.803 -0.077 0.000 0.844 161 Q CB -0.082 28.622 28.738 -0.056 0.000 0.898 161 Q HN 0.393 nan 8.270 nan 0.000 0.426 162 I N -0.272 120.192 120.570 -0.177 0.000 2.233 162 I HA -0.228 3.945 4.170 0.005 0.000 0.243 162 I C 2.183 178.101 176.117 -0.332 0.000 1.093 162 I CA 0.705 61.865 61.300 -0.233 0.000 1.380 162 I CB -0.199 37.704 38.000 -0.161 0.000 1.067 162 I HN 0.014 nan 8.210 nan 0.000 0.413 163 V N -0.043 119.607 119.914 -0.440 0.000 2.343 163 V HA -0.307 3.816 4.120 0.005 0.000 0.247 163 V C 2.628 178.590 176.094 -0.220 0.000 1.051 163 V CA 2.242 64.330 62.300 -0.352 0.000 1.036 163 V CB -0.580 31.027 31.823 -0.360 0.000 0.654 163 V HN 0.479 nan 8.190 nan 0.000 0.451 164 S N -0.194 115.403 115.700 -0.172 0.000 2.359 164 S HA -0.207 4.266 4.470 0.005 0.000 0.224 164 S C 2.123 176.546 174.600 -0.295 0.000 1.035 164 S CA 1.785 59.938 58.200 -0.079 0.000 1.018 164 S CB -0.323 62.910 63.200 0.056 0.000 0.876 164 S HN 0.617 nan 8.310 nan 0.000 0.448 165 A N 0.651 123.130 122.820 -0.568 0.000 1.873 165 A HA 0.025 4.348 4.320 0.005 0.000 0.215 165 A C 2.349 179.554 177.584 -0.630 0.000 1.186 165 A CA 1.757 53.204 52.037 -0.983 0.000 0.616 165 A CB -0.978 17.581 19.000 -0.736 0.000 0.823 165 A HN 0.466 nan 8.150 nan 0.000 0.442 166 V N 0.081 119.678 119.914 -0.529 0.000 2.358 166 V HA -0.227 3.895 4.120 0.005 0.000 0.246 166 V C 2.723 178.480 176.094 -0.562 0.000 1.047 166 V CA 1.960 63.886 62.300 -0.624 0.000 1.035 166 V CB -0.726 30.833 31.823 -0.439 0.000 0.658 166 V HN 0.643 nan 8.190 nan 0.000 0.452 167 Q N -0.348 119.266 119.800 -0.310 0.000 2.135 167 Q HA -0.258 4.084 4.340 0.005 0.000 0.204 167 Q C 2.187 178.163 176.000 -0.040 0.000 0.981 167 Q CA 2.196 57.920 55.803 -0.131 0.000 0.856 167 Q CB -0.356 28.371 28.738 -0.019 0.000 0.902 167 Q HN 0.789 nan 8.270 nan 0.000 0.425 168 Y N 0.201 120.390 120.300 -0.184 0.000 2.181 168 Y HA -0.237 4.320 4.550 0.011 0.000 0.288 168 Y C 2.463 178.308 175.900 -0.091 0.000 1.146 168 Y CA 1.808 59.861 58.100 -0.078 0.000 1.164 168 Y CB -0.597 37.806 38.460 -0.095 0.000 0.982 168 Y HN 0.197 nan 8.280 nan 0.000 0.515 169 C N 0.378 119.507 119.300 -0.285 0.000 2.413 169 C HA -0.213 4.250 4.460 0.005 0.000 0.276 169 C C 2.528 177.522 174.990 0.005 0.000 1.236 169 C CA 1.703 60.574 59.018 -0.245 0.000 1.735 169 C CB -1.690 25.811 27.740 -0.398 0.000 2.031 169 C HN 0.669 nan 8.230 nan 0.000 0.474 170 H N -0.400 118.640 119.070 -0.050 0.000 2.387 170 H HA -0.203 4.357 4.556 0.007 0.000 0.299 170 H C 2.417 177.733 175.328 -0.021 0.000 1.090 170 H CA 1.317 57.374 56.048 0.015 0.000 1.332 170 H CB -0.131 29.655 29.762 0.040 0.000 1.386 170 H HN 0.569 nan 8.280 nan 0.000 0.516 171 Q N 1.166 121.007 119.800 0.067 0.000 2.226 171 Q HA -0.111 4.232 4.340 0.005 0.000 0.204 171 Q C 0.910 176.889 176.000 -0.034 0.000 0.975 171 Q CA 1.125 56.936 55.803 0.012 0.000 0.866 171 Q CB 0.260 28.999 28.738 0.001 0.000 0.915 171 Q HN 0.425 nan 8.270 nan 0.000 0.440 172 K N -0.002 120.345 120.400 -0.088 0.000 2.446 172 K HA 0.143 4.466 4.320 0.005 0.000 0.203 172 K C -0.412 176.182 176.600 -0.010 0.000 1.027 172 K CA -0.226 56.014 56.287 -0.078 0.000 1.166 172 K CB 0.724 33.125 32.500 -0.166 0.000 0.869 172 K HN 0.031 nan 8.250 nan 0.000 0.504 173 R N 0.376 120.891 120.500 0.025 0.000 3.656 173 R HA -0.149 4.193 4.340 0.005 0.000 0.297 173 R C -0.579 175.770 176.300 0.081 0.000 1.166 173 R CA 0.600 56.725 56.100 0.041 0.000 0.799 173 R CB -2.456 27.855 30.300 0.019 0.000 1.285 173 R HN 0.199 nan 8.270 nan 0.000 0.477 174 I N 0.925 121.586 120.570 0.152 0.000 2.355 174 I HA 0.381 4.554 4.170 0.005 0.000 0.288 174 I C 0.544 176.913 176.117 0.420 0.000 0.999 174 I CA -1.074 60.369 61.300 0.239 0.000 1.163 174 I CB 1.865 40.034 38.000 0.281 0.000 1.316 174 I HN -0.250 nan 8.210 nan 0.000 0.454 175 V N 6.062 126.135 119.914 0.266 0.000 2.680 175 V HA 0.274 4.397 4.120 0.005 0.000 0.309 175 V C 0.678 176.788 176.094 0.027 0.000 1.052 175 V CA -0.476 61.977 62.300 0.255 0.000 0.908 175 V CB 2.287 34.130 31.823 0.034 0.000 1.001 175 V HN 0.765 nan 8.190 nan 0.000 0.431 176 H N 3.909 122.784 119.070 -0.325 0.000 2.418 176 H HA 0.134 4.692 4.556 0.003 0.000 0.300 176 H C 1.356 176.545 175.328 -0.232 0.000 1.041 176 H CA 1.358 57.045 56.048 -0.601 0.000 1.364 176 H CB 0.222 29.211 29.762 -1.288 0.000 1.439 176 H HN 0.643 nan 8.280 nan 0.000 0.540 177 R N -0.154 120.251 120.500 -0.159 0.000 3.741 177 R HA -0.223 4.120 4.340 0.005 0.000 0.292 177 R C -0.571 175.674 176.300 -0.091 0.000 1.176 177 R CA 1.113 57.148 56.100 -0.108 0.000 0.794 177 R CB -2.534 27.711 30.300 -0.091 0.000 1.213 177 R HN 0.487 nan 8.270 nan 0.000 0.494 178 D N -0.428 119.800 120.400 -0.286 0.000 2.848 178 D HA 0.200 4.843 4.640 0.005 0.000 0.303 178 D C -0.300 175.983 176.300 -0.029 0.000 1.665 178 D CA -0.337 53.518 54.000 -0.241 0.000 0.807 178 D CB 0.406 40.919 40.800 -0.480 0.000 1.288 178 D HN 0.208 nan 8.370 nan 0.000 0.441 179 L N 1.728 123.043 121.223 0.153 0.000 2.514 179 L HA 0.187 4.530 4.340 0.005 0.000 0.280 179 L C 0.721 177.536 176.870 -0.093 0.000 1.223 179 L CA 0.823 55.755 54.840 0.153 0.000 0.864 179 L CB 0.411 42.560 42.059 0.150 0.000 1.118 179 L HN 0.173 nan 8.230 nan 0.000 0.494 180 K N 1.821 122.075 120.400 -0.243 0.000 2.571 180 K HA 0.563 4.886 4.320 0.005 0.000 0.289 180 K C 0.133 176.495 176.600 -0.397 0.000 1.028 180 K CA -0.323 55.703 56.287 -0.434 0.000 0.895 180 K CB 1.198 33.642 32.500 -0.094 0.000 1.534 180 K HN 0.301 nan 8.250 nan 0.000 0.421 181 A N 0.683 123.327 122.820 -0.294 0.000 1.933 181 A HA -0.146 4.176 4.320 0.005 0.000 0.218 181 A C 1.554 179.125 177.584 -0.021 0.000 1.175 181 A CA 1.912 53.886 52.037 -0.105 0.000 0.628 181 A CB -0.834 18.187 19.000 0.035 0.000 0.814 181 A HN 0.791 nan 8.150 nan 0.000 0.444 182 E N 0.430 120.624 120.200 -0.011 0.000 2.331 182 E HA -0.155 4.198 4.350 0.005 0.000 0.199 182 E C 1.401 178.007 176.600 0.011 0.000 1.008 182 E CA 1.340 57.752 56.400 0.020 0.000 0.843 182 E CB -0.523 29.195 29.700 0.030 0.000 0.761 182 E HN 0.820 nan 8.360 nan 0.000 0.507 183 N N -0.759 117.931 118.700 -0.016 0.000 2.446 183 N HA 0.016 4.759 4.740 0.005 0.000 0.179 183 N C -0.640 174.860 175.510 -0.017 0.000 1.054 183 N CA 0.138 53.175 53.050 -0.023 0.000 0.905 183 N CB 0.305 38.762 38.487 -0.050 0.000 0.973 183 N HN 0.004 nan 8.380 nan 0.000 0.448 184 L N 1.550 122.768 121.223 -0.007 0.000 2.295 184 L HA 0.432 4.775 4.340 0.005 0.000 0.281 184 L C -0.733 176.145 176.870 0.013 0.000 1.018 184 L CA -0.083 54.759 54.840 0.003 0.000 0.841 184 L CB 1.142 43.218 42.059 0.028 0.000 1.218 184 L HN -0.001 nan 8.230 nan 0.000 0.424 185 L N 3.510 124.726 121.223 -0.012 0.000 2.298 185 L HA 0.659 5.002 4.340 0.005 0.000 0.268 185 L C -0.694 176.147 176.870 -0.049 0.000 1.010 185 L CA -0.979 53.850 54.840 -0.019 0.000 0.812 185 L CB 1.891 43.930 42.059 -0.032 0.000 1.331 185 L HN 0.335 nan 8.230 nan 0.000 0.450 186 L N 0.377 121.560 121.223 -0.066 0.000 2.381 186 L HA 0.398 4.741 4.340 0.005 0.000 0.268 186 L C -0.853 175.947 176.870 -0.117 0.000 0.997 186 L CA -0.800 53.979 54.840 -0.103 0.000 0.818 186 L CB 2.094 44.072 42.059 -0.135 0.000 1.310 186 L HN 0.623 nan 8.230 nan 0.000 0.416 187 D N 1.562 121.890 120.400 -0.120 0.000 2.506 187 D HA 0.297 4.939 4.640 0.005 0.000 0.272 187 D C 0.881 177.111 176.300 -0.116 0.000 1.214 187 D CA -0.246 53.674 54.000 -0.133 0.000 1.067 187 D CB 1.062 41.798 40.800 -0.106 0.000 1.117 187 D HN 0.474 nan 8.370 nan 0.000 0.578 188 A N -0.557 122.199 122.820 -0.105 0.000 2.070 188 A HA -0.126 4.197 4.320 0.005 0.000 0.220 188 A C 1.235 178.786 177.584 -0.056 0.000 1.159 188 A CA 1.235 53.230 52.037 -0.070 0.000 0.656 188 A CB -0.523 18.449 19.000 -0.046 0.000 0.800 188 A HN 0.591 nan 8.150 nan 0.000 0.453 189 D N -0.762 119.600 120.400 -0.062 0.000 2.358 189 D HA 0.158 4.801 4.640 0.005 0.000 0.224 189 D C 0.200 176.453 176.300 -0.078 0.000 1.123 189 D CA 0.046 54.011 54.000 -0.057 0.000 0.833 189 D CB 0.316 41.088 40.800 -0.047 0.000 0.946 189 D HN 0.211 nan 8.370 nan 0.000 0.505 190 M N 0.149 119.685 119.600 -0.105 0.000 2.899 190 M HA -0.188 4.294 4.480 0.005 0.000 0.195 190 M C -0.464 175.758 176.300 -0.130 0.000 0.603 190 M CA 0.568 55.777 55.300 -0.152 0.000 0.712 190 M CB -2.193 30.305 32.600 -0.171 0.000 2.569 190 M HN 0.062 nan 8.290 nan 0.000 0.406 191 N N 1.006 119.646 118.700 -0.100 0.000 2.525 191 N HA 0.358 5.100 4.740 0.005 0.000 0.271 191 N C 0.339 175.795 175.510 -0.091 0.000 1.194 191 N CA -0.335 52.663 53.050 -0.086 0.000 0.964 191 N CB 0.965 39.408 38.487 -0.073 0.000 1.126 191 N HN 0.223 nan 8.380 nan 0.000 0.452 192 I N 1.833 122.355 120.570 -0.079 0.000 2.588 192 I HA 0.022 4.195 4.170 0.005 0.000 0.283 192 I C 0.555 176.625 176.117 -0.079 0.000 1.119 192 I CA 0.345 61.600 61.300 -0.074 0.000 1.419 192 I CB 0.121 38.084 38.000 -0.062 0.000 1.394 192 I HN 0.142 nan 8.210 nan 0.000 0.562 193 K N 6.736 127.089 120.400 -0.078 0.000 2.535 193 K HA 0.431 4.754 4.320 0.005 0.000 0.253 193 K C -0.772 175.782 176.600 -0.078 0.000 0.953 193 K CA -0.791 55.447 56.287 -0.082 0.000 0.863 193 K CB 2.202 34.653 32.500 -0.082 0.000 1.111 193 K HN 0.285 nan 8.250 nan 0.000 0.431 194 I N 2.321 122.832 120.570 -0.098 0.000 2.371 194 I HA 0.268 4.441 4.170 0.005 0.000 0.290 194 I C 0.609 176.688 176.117 -0.064 0.000 1.028 194 I CA -0.649 60.600 61.300 -0.084 0.000 1.345 194 I CB 0.707 38.625 38.000 -0.137 0.000 1.407 194 I HN 0.521 nan 8.210 nan 0.000 0.501 195 A N 4.834 127.631 122.820 -0.038 0.000 2.337 195 A HA 0.589 4.912 4.320 0.005 0.000 0.329 195 A C 0.196 177.772 177.584 -0.014 0.000 1.146 195 A CA -0.420 51.595 52.037 -0.037 0.000 0.800 195 A CB 0.575 19.558 19.000 -0.028 0.000 1.220 195 A HN 0.825 nan 8.150 nan 0.000 0.472 196 D N -0.660 119.729 120.400 -0.019 0.000 2.837 196 D HA -0.190 4.453 4.640 0.005 0.000 0.230 196 D C -0.487 175.857 176.300 0.072 0.000 1.152 196 D CA 1.304 55.356 54.000 0.087 0.000 0.736 196 D CB -1.415 39.511 40.800 0.210 0.000 1.084 196 D HN 0.484 nan 8.370 nan 0.000 0.429 197 F N 0.942 120.804 119.950 -0.146 0.000 2.438 197 F HA 0.424 4.952 4.527 0.002 0.000 0.356 197 F C 1.527 177.348 175.800 0.035 0.000 1.099 197 F CA 0.918 58.744 58.000 -0.290 0.000 1.185 197 F CB 0.910 39.778 39.000 -0.220 0.000 1.115 197 F HN 0.162 nan 8.300 nan 0.000 0.526 198 G N 5.306 114.122 108.800 0.026 0.000 2.249 198 G HA2 -0.331 3.632 3.960 0.005 0.000 0.273 198 G HA3 -0.331 3.632 3.960 0.005 0.000 0.273 198 G C -0.578 174.496 174.900 0.289 0.000 1.036 198 G CA 0.300 45.528 45.100 0.213 0.000 0.824 198 G HN 0.790 nan 8.290 nan 0.000 0.504 199 F N 1.319 121.354 119.950 0.141 0.000 2.553 199 F HA 0.678 5.208 4.527 0.004 0.000 0.335 199 F C 0.317 176.205 175.800 0.147 0.000 1.148 199 F CA -0.652 57.432 58.000 0.140 0.000 0.963 199 F CB 1.639 40.709 39.000 0.115 0.000 1.217 199 F HN 0.187 nan 8.300 nan 0.000 0.441 200 S N 4.317 119.823 115.700 -0.323 0.000 2.558 200 S HA -0.024 4.449 4.470 0.005 0.000 0.291 200 S C 1.257 175.636 174.600 -0.369 0.000 1.306 200 S CA -0.208 57.802 58.200 -0.316 0.000 1.056 200 S CB 0.294 63.255 63.200 -0.399 0.000 0.836 200 S HN 0.796 nan 8.310 nan 0.000 0.504 201 N N 3.185 121.742 118.700 -0.239 0.000 2.430 201 N HA -0.139 4.604 4.740 0.005 0.000 0.186 201 N C 1.496 176.823 175.510 -0.304 0.000 1.032 201 N CA 0.934 53.865 53.050 -0.199 0.000 0.893 201 N CB -0.273 38.102 38.487 -0.187 0.000 0.957 201 N HN 0.832 nan 8.380 nan 0.000 0.442 202 E N -0.317 119.565 120.200 -0.531 0.000 2.204 202 E HA -0.125 4.228 4.350 0.005 0.000 0.195 202 E C 0.096 176.375 176.600 -0.535 0.000 0.990 202 E CA 0.880 56.896 56.400 -0.640 0.000 0.821 202 E CB 0.040 29.121 29.700 -1.031 0.000 0.750 202 E HN 0.257 nan 8.360 nan 0.000 0.477 203 F N 0.291 120.166 119.950 -0.127 0.000 2.647 203 F HA 0.180 4.706 4.527 -0.001 0.000 0.300 203 F C 0.558 176.438 175.800 0.134 0.000 1.106 203 F CA -0.160 57.826 58.000 -0.022 0.000 1.313 203 F CB 0.173 39.059 39.000 -0.191 0.000 1.007 203 F HN -0.130 nan 8.300 nan 0.000 0.536 204 T N -4.048 110.606 114.554 0.166 0.000 2.948 204 T HA 0.448 4.801 4.350 0.005 0.000 0.285 204 T C 1.172 175.917 174.700 0.074 0.000 1.019 204 T CA -0.502 61.706 62.100 0.179 0.000 1.013 204 T CB 1.844 70.797 68.868 0.143 0.000 1.117 204 T HN -0.178 nan 8.240 nan 0.000 0.533 205 V N 1.388 121.341 119.914 0.064 0.000 2.307 205 V HA 0.065 4.188 4.120 0.005 0.000 0.245 205 V C 2.831 178.913 176.094 -0.020 0.000 1.045 205 V CA 2.424 64.736 62.300 0.021 0.000 1.024 205 V CB -1.269 30.573 31.823 0.033 0.000 0.651 205 V HN 1.111 nan 8.190 nan 0.000 0.449 206 G N -1.215 107.575 108.800 -0.016 0.000 2.443 206 G HA2 0.275 4.238 3.960 0.005 0.000 0.219 206 G HA3 0.275 4.238 3.960 0.005 0.000 0.219 206 G C 0.979 175.817 174.900 -0.103 0.000 1.131 206 G CA 0.934 46.005 45.100 -0.048 0.000 0.775 206 G HN 0.995 nan 8.290 nan 0.000 0.547 207 G N 0.361 109.091 108.800 -0.117 0.000 2.645 207 G HA2 -0.320 3.643 3.960 0.005 0.000 0.246 207 G HA3 -0.320 3.643 3.960 0.005 0.000 0.246 207 G C 0.970 175.720 174.900 -0.250 0.000 1.322 207 G CA 0.433 45.416 45.100 -0.196 0.000 0.898 207 G HN 0.457 nan 8.290 nan 0.000 0.573 208 K N -0.267 119.924 120.400 -0.349 0.000 2.059 208 K HA -0.150 4.173 4.320 0.005 0.000 0.212 208 K C 2.655 178.850 176.600 -0.676 0.000 1.050 208 K CA 1.928 57.870 56.287 -0.574 0.000 0.927 208 K CB -0.299 31.768 32.500 -0.720 0.000 0.714 208 K HN 0.437 nan 8.250 nan 0.000 0.447 209 L N 1.542 122.490 121.223 -0.457 0.000 2.137 209 L HA -0.247 4.096 4.340 0.005 0.000 0.213 209 L C 2.008 178.787 176.870 -0.151 0.000 1.085 209 L CA 1.147 55.826 54.840 -0.269 0.000 0.760 209 L CB -0.616 41.359 42.059 -0.140 0.000 0.893 209 L HN 0.172 nan 8.230 nan 0.000 0.434 210 D N 0.044 120.359 120.400 -0.142 0.000 2.117 210 D HA -0.151 4.492 4.640 0.005 0.000 0.197 210 D C 2.251 178.533 176.300 -0.030 0.000 0.987 210 D CA 1.573 55.538 54.000 -0.059 0.000 0.829 210 D CB -0.029 40.745 40.800 -0.044 0.000 0.961 210 D HN 0.352 nan 8.370 nan 0.000 0.460 211 A N 0.455 123.225 122.820 -0.082 0.000 1.873 211 A HA -0.131 4.192 4.320 0.005 0.000 0.215 211 A C 1.977 179.669 177.584 0.180 0.000 1.186 211 A CA 0.890 52.938 52.037 0.018 0.000 0.616 211 A CB -0.815 18.178 19.000 -0.012 0.000 0.823 211 A HN 0.101 nan 8.150 nan 0.000 0.442 212 F N -0.396 119.538 119.950 -0.026 0.000 2.171 212 F HA -0.136 4.392 4.527 0.002 0.000 0.300 212 F C 2.742 178.544 175.800 0.003 0.000 1.090 212 F CA 0.102 58.090 58.000 -0.020 0.000 1.293 212 F CB -1.587 37.397 39.000 -0.027 0.000 1.013 212 F HN 0.274 nan 8.300 nan 0.000 0.486 213 C N -0.273 119.133 119.300 0.176 0.000 2.466 213 C HA 0.098 4.561 4.460 0.005 0.000 0.278 213 C C 2.883 177.935 174.990 0.104 0.000 1.288 213 C CA 1.439 60.526 59.018 0.115 0.000 1.722 213 C CB -1.343 26.439 27.740 0.070 0.000 2.017 213 C HN 0.558 nan 8.230 nan 0.000 0.488 214 G N -1.271 107.589 108.800 0.100 0.000 3.020 214 G HA2 0.339 4.302 3.960 0.005 0.000 0.217 214 G HA3 0.339 4.302 3.960 0.005 0.000 0.217 214 G C 1.533 176.540 174.900 0.178 0.000 1.144 214 G CA 0.879 46.045 45.100 0.110 0.000 0.760 214 G HN 0.535 nan 8.290 nan 0.000 0.548 215 A N 1.462 124.383 122.820 0.167 0.000 1.975 215 A HA 0.285 4.608 4.320 0.005 0.000 0.215 215 A C 0.395 178.121 177.584 0.237 0.000 1.170 215 A CA 0.892 53.052 52.037 0.205 0.000 0.656 215 A CB -0.569 18.509 19.000 0.129 0.000 0.821 215 A HN 0.248 nan 8.150 nan 0.000 0.449 216 P HA -0.123 nan 4.420 nan 0.000 0.216 216 P C -1.472 175.941 177.300 0.189 0.000 1.150 216 P CA 1.595 64.798 63.100 0.171 0.000 0.843 216 P CB -0.772 31.022 31.700 0.157 0.000 0.787 217 P HA -0.113 nan 4.420 nan 0.000 0.222 217 P C 0.703 177.968 177.300 -0.058 0.000 1.147 217 P CA 1.326 64.421 63.100 -0.007 0.000 0.790 217 P CB -0.425 31.139 31.700 -0.227 0.000 0.780 218 Y N -1.394 119.030 120.300 0.207 0.000 2.458 218 Y HA 0.402 4.955 4.550 0.005 0.000 0.256 218 Y C 1.301 177.408 175.900 0.344 0.000 1.159 218 Y CA -0.588 57.673 58.100 0.268 0.000 1.261 218 Y CB -0.507 38.063 38.460 0.184 0.000 1.119 218 Y HN -0.195 nan 8.280 nan 0.000 0.524 219 A N 1.258 124.289 122.820 0.351 0.000 2.440 219 A HA 0.577 4.900 4.320 0.005 0.000 0.251 219 A C 0.582 178.178 177.584 0.020 0.000 1.089 219 A CA -0.079 52.087 52.037 0.215 0.000 0.779 219 A CB -0.154 18.845 19.000 -0.002 0.000 1.022 219 A HN 0.323 nan 8.150 nan 0.000 0.492 220 A N 4.023 126.812 122.820 -0.050 0.000 2.386 220 A HA 0.554 4.877 4.320 0.005 0.000 0.248 220 A C -1.074 176.181 177.584 -0.548 0.000 1.082 220 A CA -1.130 50.507 52.037 -0.667 0.000 0.789 220 A CB -0.093 18.717 19.000 -0.317 0.000 1.025 220 A HN 0.650 nan 8.150 nan 0.000 0.490 221 P HA -0.187 nan 4.420 nan 0.000 0.220 221 P C 0.942 178.123 177.300 -0.197 0.000 1.148 221 P CA 1.369 64.204 63.100 -0.440 0.000 0.803 221 P CB 0.020 31.395 31.700 -0.542 0.000 0.782 222 E N 0.326 120.423 120.200 -0.172 0.000 2.267 222 E HA -0.178 4.175 4.350 0.005 0.000 0.197 222 E C 1.998 178.576 176.600 -0.037 0.000 0.998 222 E CA 0.670 57.043 56.400 -0.045 0.000 0.830 222 E CB -1.277 28.416 29.700 -0.012 0.000 0.751 222 E HN 0.243 nan 8.360 nan 0.000 0.491 223 L N 0.105 121.219 121.223 -0.182 0.000 2.127 223 L HA -0.122 4.220 4.340 0.005 0.000 0.211 223 L C 1.488 177.950 176.870 -0.681 0.000 1.089 223 L CA 1.424 55.840 54.840 -0.706 0.000 0.757 223 L CB -0.163 41.161 42.059 -1.225 0.000 0.899 223 L HN -0.039 nan 8.230 nan 0.000 0.434 224 F N -1.516 118.332 119.950 -0.170 0.000 2.647 224 F HA 0.251 4.783 4.527 0.009 0.000 0.300 224 F C 1.524 177.256 175.800 -0.113 0.000 1.106 224 F CA -0.208 57.705 58.000 -0.146 0.000 1.313 224 F CB -0.015 38.895 39.000 -0.149 0.000 1.007 224 F HN 0.075 nan 8.300 nan 0.000 0.536 225 Q N -0.218 119.590 119.800 0.013 0.000 2.194 225 Q HA 0.311 4.654 4.340 0.005 0.000 0.214 225 Q C 1.668 177.657 176.000 -0.017 0.000 0.838 225 Q CA 0.574 56.379 55.803 0.003 0.000 0.972 225 Q CB 0.994 29.725 28.738 -0.012 0.000 1.131 225 Q HN 0.504 nan 8.270 nan 0.000 0.498 226 G N 2.047 110.824 108.800 -0.037 0.000 2.199 226 G HA2 -0.310 3.653 3.960 0.005 0.000 0.254 226 G HA3 -0.310 3.653 3.960 0.005 0.000 0.254 226 G C 0.540 175.420 174.900 -0.033 0.000 0.982 226 G CA 1.010 46.088 45.100 -0.037 0.000 0.632 226 G HN 0.400 nan 8.290 nan 0.000 0.529 227 K N 0.524 120.908 120.400 -0.026 0.000 2.264 227 K HA 0.598 4.921 4.320 0.005 0.000 0.272 227 K C 0.990 177.588 176.600 -0.004 0.000 1.003 227 K CA -0.300 55.977 56.287 -0.016 0.000 1.266 227 K CB 0.319 32.811 32.500 -0.013 0.000 1.820 227 K HN 0.387 nan 8.250 nan 0.000 0.818 228 K N -0.686 119.715 120.400 0.002 0.000 2.188 228 K HA -0.017 4.306 4.320 0.005 0.000 0.246 228 K C -0.948 175.698 176.600 0.076 0.000 1.026 228 K CA -0.109 56.188 56.287 0.016 0.000 0.871 228 K CB 0.124 32.619 32.500 -0.009 0.000 1.042 228 K HN 0.586 nan 8.250 nan 0.000 0.509 229 Y N 1.313 121.559 120.300 -0.089 0.000 2.542 229 Y HA 0.137 4.688 4.550 0.002 0.000 0.316 229 Y C -1.542 174.307 175.900 -0.085 0.000 1.107 229 Y CA -0.585 57.453 58.100 -0.104 0.000 1.233 229 Y CB 0.433 38.811 38.460 -0.137 0.000 1.111 229 Y HN 0.931 nan 8.280 nan 0.000 0.613 230 D N -0.513 119.792 120.400 -0.159 0.000 2.412 230 D HA 0.227 4.869 4.640 0.005 0.000 0.326 230 D C 0.831 177.044 176.300 -0.145 0.000 1.209 230 D CA 0.348 54.271 54.000 -0.129 0.000 0.876 230 D CB -0.211 40.557 40.800 -0.053 0.000 1.344 230 D HN 0.472 nan 8.370 nan 0.000 0.503 231 G N 1.136 109.837 108.800 -0.165 0.000 2.535 231 G HA2 0.464 4.426 3.960 0.005 0.000 0.303 231 G HA3 0.464 4.426 3.960 0.005 0.000 0.303 231 G C -1.546 173.238 174.900 -0.194 0.000 1.237 231 G CA -1.215 43.795 45.100 -0.151 0.000 0.986 231 G HN -0.155 nan 8.290 nan 0.000 0.494 232 P HA -0.044 nan 4.420 nan 0.000 0.225 232 P C 0.894 178.123 177.300 -0.118 0.000 1.148 232 P CA 0.927 63.752 63.100 -0.459 0.000 0.779 232 P CB 0.355 31.649 31.700 -0.676 0.000 0.780 233 E N -0.296 119.862 120.200 -0.070 0.000 2.204 233 E HA -0.088 4.265 4.350 0.005 0.000 0.194 233 E C 2.060 178.697 176.600 0.062 0.000 0.989 233 E CA 0.630 57.047 56.400 0.027 0.000 0.824 233 E CB -1.058 28.641 29.700 -0.002 0.000 0.756 233 E HN 0.063 nan 8.360 nan 0.000 0.477 234 V N 1.476 121.351 119.914 -0.065 0.000 2.358 234 V HA -0.241 3.882 4.120 0.005 0.000 0.246 234 V C 1.422 177.582 176.094 0.110 0.000 1.047 234 V CA 1.966 64.189 62.300 -0.128 0.000 1.035 234 V CB -0.378 31.116 31.823 -0.547 0.000 0.658 234 V HN 0.232 nan 8.190 nan 0.000 0.452 235 D N -0.162 120.346 120.400 0.179 0.000 2.178 235 D HA -0.106 4.537 4.640 0.005 0.000 0.202 235 D C 2.133 178.665 176.300 0.387 0.000 0.974 235 D CA 0.978 55.179 54.000 0.335 0.000 0.841 235 D CB -0.187 40.933 40.800 0.533 0.000 0.953 235 D HN 0.314 nan 8.370 nan 0.000 0.478 236 V N 0.836 120.984 119.914 0.389 0.000 2.295 236 V HA -0.197 3.926 4.120 0.005 0.000 0.246 236 V C 2.217 178.628 176.094 0.528 0.000 1.049 236 V CA 1.295 63.870 62.300 0.459 0.000 1.024 236 V CB -0.522 31.506 31.823 0.341 0.000 0.648 236 V HN 0.389 nan 8.190 nan 0.000 0.447 237 W N 1.270 122.728 121.300 0.262 0.000 2.304 237 W HA -0.266 4.396 4.660 0.005 0.000 0.315 237 W C 2.519 179.178 176.519 0.234 0.000 1.233 237 W CA 2.431 59.917 57.345 0.236 0.000 1.261 237 W CB -0.633 28.915 29.460 0.147 0.000 1.150 237 W HN 0.339 nan 8.180 nan 0.000 0.494 238 S N 1.115 117.119 115.700 0.506 0.000 2.383 238 S HA -0.205 4.268 4.470 0.005 0.000 0.229 238 S C 1.680 176.442 174.600 0.270 0.000 1.030 238 S CA 1.478 59.937 58.200 0.432 0.000 1.002 238 S CB -0.601 62.842 63.200 0.406 0.000 0.829 238 S HN 0.106 nan 8.310 nan 0.000 0.467 239 L N 1.493 122.851 121.223 0.225 0.000 2.291 239 L HA 0.094 4.437 4.340 0.005 0.000 0.214 239 L C 2.419 179.132 176.870 -0.262 0.000 1.120 239 L CA 1.159 56.069 54.840 0.117 0.000 0.799 239 L CB -1.397 40.772 42.059 0.183 0.000 0.925 239 L HN 0.366 nan 8.230 nan 0.000 0.446 240 G N -1.233 107.344 108.800 -0.371 0.000 2.402 240 G HA2 -0.166 3.797 3.960 0.005 0.000 0.216 240 G HA3 -0.166 3.797 3.960 0.005 0.000 0.216 240 G C 1.634 176.277 174.900 -0.428 0.000 1.162 240 G CA 0.933 45.684 45.100 -0.583 0.000 0.777 240 G HN 0.238 nan 8.290 nan 0.000 0.539 241 V N 1.262 121.005 119.914 -0.284 0.000 2.287 241 V HA -0.203 3.920 4.120 0.005 0.000 0.248 241 V C 2.789 178.867 176.094 -0.027 0.000 1.053 241 V CA 1.698 63.889 62.300 -0.181 0.000 1.027 241 V CB -0.462 31.315 31.823 -0.077 0.000 0.646 241 V HN 0.391 nan 8.190 nan 0.000 0.447 242 I N -0.538 120.100 120.570 0.112 0.000 2.127 242 I HA -0.273 3.900 4.170 0.005 0.000 0.241 242 I C 2.444 178.538 176.117 -0.037 0.000 1.075 242 I CA 1.595 63.005 61.300 0.182 0.000 1.334 242 I CB -0.474 37.678 38.000 0.254 0.000 1.040 242 I HN 0.316 nan 8.210 nan 0.000 0.405 243 L N 0.249 121.256 121.223 -0.360 0.000 2.013 243 L HA -0.308 4.035 4.340 0.005 0.000 0.212 243 L C 2.486 179.104 176.870 -0.419 0.000 1.073 243 L CA 2.019 56.397 54.840 -0.769 0.000 0.753 243 L CB -1.035 40.180 42.059 -1.407 0.000 0.890 243 L HN 0.242 nan 8.230 nan 0.000 0.432 244 Y N 0.406 120.444 120.300 -0.438 0.000 2.165 244 Y HA -0.308 4.245 4.550 0.005 0.000 0.286 244 Y C 2.776 178.567 175.900 -0.181 0.000 1.155 244 Y CA 2.666 60.562 58.100 -0.341 0.000 1.164 244 Y CB -0.615 37.590 38.460 -0.425 0.000 0.978 244 Y HN 0.516 nan 8.280 nan 0.000 0.513 245 T N -1.711 112.908 114.554 0.108 0.000 2.788 245 T HA -0.202 4.151 4.350 0.005 0.000 0.268 245 T C 1.953 176.679 174.700 0.043 0.000 1.044 245 T CA 1.630 63.827 62.100 0.161 0.000 1.139 245 T CB -0.858 68.243 68.868 0.388 0.000 0.867 245 T HN 0.409 nan 8.240 nan 0.000 0.454 246 L N 1.493 122.715 121.223 -0.001 0.000 2.056 246 L HA -0.012 4.331 4.340 0.005 0.000 0.207 246 L C 3.038 179.880 176.870 -0.046 0.000 1.078 246 L CA 1.460 56.303 54.840 0.004 0.000 0.749 246 L CB -0.694 41.370 42.059 0.008 0.000 0.901 246 L HN 0.361 nan 8.230 nan 0.000 0.433 247 V N -4.368 115.462 119.914 -0.139 0.000 2.951 247 V HA -0.019 4.104 4.120 0.005 0.000 0.255 247 V C 2.149 178.172 176.094 -0.119 0.000 1.088 247 V CA 1.355 63.577 62.300 -0.131 0.000 1.109 247 V CB 0.075 31.778 31.823 -0.201 0.000 0.724 247 V HN 0.476 nan 8.190 nan 0.000 0.471 248 S N -0.702 114.869 115.700 -0.215 0.000 2.524 248 S HA 0.444 4.917 4.470 0.005 0.000 0.222 248 S C 1.815 176.373 174.600 -0.070 0.000 1.040 248 S CA 0.909 59.022 58.200 -0.145 0.000 0.915 248 S CB 0.585 63.507 63.200 -0.463 0.000 0.831 248 S HN 1.736 nan 8.310 nan 0.000 0.492 249 G N 1.187 109.944 108.800 -0.072 0.000 2.162 249 G HA2 -0.237 3.726 3.960 0.005 0.000 0.260 249 G HA3 -0.237 3.726 3.960 0.005 0.000 0.260 249 G C 0.157 175.038 174.900 -0.033 0.000 0.976 249 G CA 0.459 45.512 45.100 -0.078 0.000 0.655 249 G HN 1.576 nan 8.290 nan 0.000 0.533 250 S N -1.428 114.329 115.700 0.095 0.000 2.720 250 S HA 0.801 5.274 4.470 0.005 0.000 0.287 250 S C -0.430 174.369 174.600 0.331 0.000 1.168 250 S CA -1.160 57.173 58.200 0.223 0.000 0.832 250 S CB 1.953 65.257 63.200 0.173 0.000 1.166 250 S HN 0.618 nan 8.310 nan 0.000 0.493 251 L N 2.217 123.584 121.223 0.240 0.000 2.349 251 L HA 0.367 4.710 4.340 0.005 0.000 0.275 251 L C -1.114 175.625 176.870 -0.218 0.000 1.115 251 L CA -1.909 52.940 54.840 0.015 0.000 0.820 251 L CB 0.960 42.980 42.059 -0.065 0.000 1.135 251 L HN 0.615 nan 8.230 nan 0.000 0.445 252 P HA -0.085 nan 4.420 nan 0.000 0.220 252 P C -0.196 176.454 177.300 -1.083 0.000 1.152 252 P CA 1.156 63.413 63.100 -1.406 0.000 0.812 252 P CB 0.236 30.599 31.700 -2.228 0.000 0.792 253 F N 0.025 119.858 119.950 -0.194 0.000 2.493 253 F HA 0.604 5.134 4.527 0.005 0.000 0.329 253 F C 0.325 176.092 175.800 -0.056 0.000 1.126 253 F CA -0.937 57.020 58.000 -0.071 0.000 0.937 253 F CB 1.389 40.393 39.000 0.007 0.000 1.146 253 F HN -0.229 nan 8.300 nan 0.000 0.442 254 D N 0.364 120.833 120.400 0.114 0.000 2.643 254 D HA 0.759 5.401 4.640 0.005 0.000 0.283 254 D C -0.759 175.572 176.300 0.051 0.000 1.242 254 D CA -0.331 53.707 54.000 0.064 0.000 0.863 254 D CB 2.573 43.394 40.800 0.035 0.000 1.382 254 D HN 0.783 nan 8.370 nan 0.000 0.444 255 G N -0.136 108.684 108.800 0.033 0.000 2.506 255 G HA2 0.239 4.202 3.960 0.005 0.000 0.292 255 G HA3 0.239 4.202 3.960 0.005 0.000 0.292 255 G C -0.423 174.485 174.900 0.014 0.000 1.425 255 G CA -0.350 44.760 45.100 0.017 0.000 0.788 255 G HN 0.257 nan 8.290 nan 0.000 0.490 256 Q N -0.576 119.228 119.800 0.007 0.000 2.425 256 Q HA 0.081 4.424 4.340 0.005 0.000 0.204 256 Q C 0.413 176.414 176.000 0.002 0.000 0.933 256 Q CA 0.874 56.682 55.803 0.008 0.000 0.939 256 Q CB 0.317 29.058 28.738 0.006 0.000 1.044 256 Q HN 0.693 nan 8.270 nan 0.000 0.513 257 N N -2.500 116.195 118.700 -0.009 0.000 3.020 257 N HA 0.136 4.879 4.740 0.005 0.000 0.248 257 N C 0.105 175.595 175.510 -0.033 0.000 1.480 257 N CA -0.643 52.397 53.050 -0.016 0.000 0.874 257 N CB 0.186 38.660 38.487 -0.021 0.000 1.433 257 N HN -0.197 nan 8.380 nan 0.000 0.530 258 L N -0.770 120.431 121.223 -0.038 0.000 2.083 258 L HA -0.103 4.240 4.340 0.005 0.000 0.209 258 L C 2.281 179.067 176.870 -0.141 0.000 1.083 258 L CA 1.600 56.403 54.840 -0.062 0.000 0.752 258 L CB -0.438 41.602 42.059 -0.032 0.000 0.899 258 L HN 0.750 nan 8.230 nan 0.000 0.433 259 K N 0.799 121.126 120.400 -0.121 0.000 2.032 259 K HA -0.225 4.097 4.320 0.005 0.000 0.209 259 K C 1.785 178.290 176.600 -0.158 0.000 1.048 259 K CA 1.755 57.952 56.287 -0.149 0.000 0.927 259 K CB -0.175 32.267 32.500 -0.096 0.000 0.712 259 K HN 0.319 nan 8.250 nan 0.000 0.441 260 E N 0.398 120.536 120.200 -0.104 0.000 2.072 260 E HA -0.149 4.203 4.350 0.005 0.000 0.191 260 E C 1.960 178.506 176.600 -0.091 0.000 0.985 260 E CA 1.015 57.368 56.400 -0.079 0.000 0.801 260 E CB -0.254 29.423 29.700 -0.038 0.000 0.750 260 E HN 0.292 nan 8.360 nan 0.000 0.452 261 L N 1.565 122.730 121.223 -0.097 0.000 2.012 261 L HA -0.235 4.108 4.340 0.005 0.000 0.210 261 L C 2.608 179.343 176.870 -0.225 0.000 1.073 261 L CA 1.728 56.517 54.840 -0.084 0.000 0.748 261 L CB -0.449 41.586 42.059 -0.040 0.000 0.891 261 L HN 0.109 nan 8.230 nan 0.000 0.431 262 R N 0.124 120.343 120.500 -0.469 0.000 2.094 262 R HA -0.285 4.058 4.340 0.005 0.000 0.239 262 R C 2.241 178.276 176.300 -0.442 0.000 1.137 262 R CA 2.276 57.874 56.100 -0.836 0.000 0.943 262 R CB -0.411 29.269 30.300 -1.032 0.000 0.850 262 R HN 0.525 nan 8.270 nan 0.000 0.433 263 E N -0.007 120.032 120.200 -0.269 0.000 2.130 263 E HA -0.250 4.103 4.350 0.005 0.000 0.196 263 E C 2.033 178.581 176.600 -0.087 0.000 0.998 263 E CA 1.451 57.761 56.400 -0.150 0.000 0.806 263 E CB 0.082 29.724 29.700 -0.097 0.000 0.738 263 E HN 0.384 nan 8.360 nan 0.000 0.459 264 R N -0.345 120.124 120.500 -0.051 0.000 2.075 264 R HA -0.026 4.317 4.340 0.005 0.000 0.226 264 R C 2.487 178.786 176.300 -0.002 0.000 1.114 264 R CA 1.002 57.145 56.100 0.072 0.000 0.972 264 R CB -0.053 30.357 30.300 0.182 0.000 0.869 264 R HN 0.068 nan 8.270 nan 0.000 0.437 265 V N 1.647 121.449 119.914 -0.186 0.000 2.295 265 V HA -0.232 3.891 4.120 0.005 0.000 0.246 265 V C 2.245 178.174 176.094 -0.274 0.000 1.049 265 V CA 1.696 63.735 62.300 -0.436 0.000 1.024 265 V CB -0.407 31.265 31.823 -0.252 0.000 0.648 265 V HN 0.288 nan 8.190 nan 0.000 0.447 266 L N -0.206 120.912 121.223 -0.176 0.000 2.131 266 L HA -0.172 4.170 4.340 0.005 0.000 0.210 266 L C 2.671 179.517 176.870 -0.041 0.000 1.092 266 L CA 1.835 56.612 54.840 -0.106 0.000 0.759 266 L CB -0.593 41.409 42.059 -0.096 0.000 0.903 266 L HN 0.317 nan 8.230 nan 0.000 0.435 267 R N 0.640 121.131 120.500 -0.014 0.000 2.115 267 R HA -0.058 4.284 4.340 0.005 0.000 0.226 267 R C 1.560 177.928 176.300 0.114 0.000 1.100 267 R CA 1.177 57.302 56.100 0.043 0.000 0.980 267 R CB -0.140 30.188 30.300 0.047 0.000 0.875 267 R HN 0.301 nan 8.270 nan 0.000 0.445 268 G N 0.693 109.594 108.800 0.168 0.000 2.162 268 G HA2 -0.325 3.638 3.960 0.005 0.000 0.260 268 G HA3 -0.325 3.638 3.960 0.005 0.000 0.260 268 G C -0.466 174.737 174.900 0.505 0.000 0.976 268 G CA 0.702 46.018 45.100 0.361 0.000 0.655 268 G HN 0.401 nan 8.290 nan 0.000 0.533 269 K N -0.065 120.555 120.400 0.367 0.000 2.172 269 K HA 0.631 4.954 4.320 0.005 0.000 0.276 269 K C -0.252 176.469 176.600 0.202 0.000 1.013 269 K CA -0.533 55.844 56.287 0.149 0.000 0.913 269 K CB 1.038 33.564 32.500 0.044 0.000 1.055 269 K HN 0.521 nan 8.250 nan 0.000 0.461 270 Y N -1.526 118.760 120.300 -0.023 0.000 2.571 270 Y HA 0.437 4.990 4.550 0.005 0.000 0.341 270 Y C -0.655 175.186 175.900 -0.099 0.000 1.076 270 Y CA -1.585 56.375 58.100 -0.232 0.000 1.029 270 Y CB 0.869 38.938 38.460 -0.653 0.000 1.308 270 Y HN 0.436 nan 8.280 nan 0.000 0.461 271 R N 2.502 123.043 120.500 0.069 0.000 2.389 271 R HA 0.421 4.764 4.340 0.005 0.000 0.295 271 R C -1.104 175.291 176.300 0.158 0.000 1.075 271 R CA -0.389 55.755 56.100 0.073 0.000 1.005 271 R CB 0.404 30.756 30.300 0.086 0.000 0.987 271 R HN 0.745 nan 8.270 nan 0.000 0.452 272 I N 7.393 127.980 120.570 0.028 0.000 2.306 272 I HA 0.271 4.444 4.170 0.005 0.000 0.288 272 I C -1.892 174.135 176.117 -0.151 0.000 1.036 272 I CA -2.706 58.575 61.300 -0.030 0.000 1.221 272 I CB 0.557 38.527 38.000 -0.051 0.000 1.385 272 I HN 0.567 nan 8.210 nan 0.000 0.472 273 P HA 0.098 nan 4.420 nan 0.000 0.269 273 P C 0.986 177.920 177.300 -0.609 0.000 1.215 273 P CA -0.277 62.491 63.100 -0.553 0.000 0.780 273 P CB 0.355 31.319 31.700 -1.226 0.000 0.898 274 F N 0.395 120.135 119.950 -0.352 0.000 2.269 274 F HA -0.176 4.354 4.527 0.005 0.000 0.301 274 F C 1.714 177.426 175.800 -0.147 0.000 1.082 274 F CA 0.669 58.565 58.000 -0.173 0.000 1.360 274 F CB -1.703 37.264 39.000 -0.056 0.000 1.041 274 F HN 0.299 nan 8.300 nan 0.000 0.512 275 Y N -0.190 119.495 120.300 -1.025 0.000 2.546 275 Y HA 0.282 4.835 4.550 0.004 0.000 0.287 275 Y C 1.194 176.922 175.900 -0.287 0.000 1.158 275 Y CA -1.243 56.455 58.100 -0.670 0.000 1.307 275 Y CB -1.152 36.804 38.460 -0.840 0.000 1.036 275 Y HN 0.198 nan 8.280 nan 0.000 0.532 276 M N 2.776 122.130 119.600 -0.410 0.000 2.200 276 M HA 0.213 4.696 4.480 0.005 0.000 0.355 276 M C 0.374 176.630 176.300 -0.073 0.000 1.283 276 M CA -0.232 54.956 55.300 -0.187 0.000 1.124 276 M CB 0.572 32.984 32.600 -0.313 0.000 1.625 276 M HN 0.424 nan 8.290 nan 0.000 0.463 277 S N 3.217 118.929 115.700 0.020 0.000 2.576 277 S HA 0.078 4.551 4.470 0.005 0.000 0.272 277 S C 0.874 175.488 174.600 0.023 0.000 1.352 277 S CA -0.129 58.107 58.200 0.061 0.000 1.021 277 S CB 0.754 64.051 63.200 0.162 0.000 0.887 277 S HN 0.811 nan 8.310 nan 0.000 0.542 278 T N 1.193 115.772 114.554 0.041 0.000 2.788 278 T HA -0.100 4.253 4.350 0.005 0.000 0.268 278 T C 1.019 175.744 174.700 0.042 0.000 1.044 278 T CA 1.700 63.819 62.100 0.030 0.000 1.139 278 T CB -0.556 68.337 68.868 0.041 0.000 0.867 278 T HN 0.663 nan 8.240 nan 0.000 0.454 279 D N 0.236 120.696 120.400 0.100 0.000 2.178 279 D HA -0.034 4.608 4.640 0.005 0.000 0.202 279 D C 2.218 178.538 176.300 0.034 0.000 0.974 279 D CA 0.396 54.484 54.000 0.148 0.000 0.841 279 D CB -0.584 40.385 40.800 0.282 0.000 0.953 279 D HN 0.359 nan 8.370 nan 0.000 0.478 280 C N 0.803 120.023 119.300 -0.135 0.000 2.446 280 C HA -0.061 4.402 4.460 0.005 0.000 0.277 280 C C 2.537 177.328 174.990 -0.330 0.000 1.275 280 C CA 0.877 59.523 59.018 -0.619 0.000 1.727 280 C CB -0.814 26.554 27.740 -0.619 0.000 2.010 280 C HN 0.351 nan 8.230 nan 0.000 0.486 281 E N 0.343 120.451 120.200 -0.153 0.000 2.085 281 E HA -0.223 4.130 4.350 0.005 0.000 0.194 281 E C 1.723 178.321 176.600 -0.004 0.000 0.994 281 E CA 1.535 57.902 56.400 -0.055 0.000 0.801 281 E CB -0.167 29.516 29.700 -0.027 0.000 0.743 281 E HN 0.618 nan 8.360 nan 0.000 0.453 282 N N 0.622 119.321 118.700 -0.002 0.000 2.188 282 N HA -0.146 4.597 4.740 0.005 0.000 0.184 282 N C 1.845 177.384 175.510 0.048 0.000 1.018 282 N CA 0.666 53.737 53.050 0.035 0.000 0.858 282 N CB -0.372 38.144 38.487 0.049 0.000 0.989 282 N HN 0.191 nan 8.380 nan 0.000 0.426 283 L N 1.339 122.575 121.223 0.022 0.000 1.994 283 L HA -0.041 4.302 4.340 0.005 0.000 0.208 283 L C 1.994 178.962 176.870 0.163 0.000 1.071 283 L CA 1.304 56.195 54.840 0.086 0.000 0.745 283 L CB -0.818 41.276 42.059 0.058 0.000 0.892 283 L HN 0.090 nan 8.230 nan 0.000 0.431 284 L N -0.406 120.846 121.223 0.048 0.000 2.089 284 L HA -0.324 4.019 4.340 0.005 0.000 0.213 284 L C 2.556 179.536 176.870 0.183 0.000 1.079 284 L CA 1.737 56.629 54.840 0.086 0.000 0.758 284 L CB -0.655 41.407 42.059 0.006 0.000 0.891 284 L HN 0.311 nan 8.230 nan 0.000 0.433 285 K N -0.329 120.170 120.400 0.166 0.000 2.280 285 K HA -0.150 4.173 4.320 0.005 0.000 0.202 285 K C 2.127 178.795 176.600 0.113 0.000 1.047 285 K CA 1.018 57.398 56.287 0.155 0.000 0.942 285 K CB -0.061 32.503 32.500 0.107 0.000 0.739 285 K HN 0.349 nan 8.250 nan 0.000 0.457 286 R N -0.662 119.882 120.500 0.073 0.000 2.153 286 R HA 0.005 4.347 4.340 0.005 0.000 0.218 286 R C 1.654 177.879 176.300 -0.125 0.000 1.072 286 R CA 0.928 56.993 56.100 -0.059 0.000 0.990 286 R CB -0.033 30.165 30.300 -0.171 0.000 0.889 286 R HN 0.114 nan 8.270 nan 0.000 0.452 287 F N 0.288 120.265 119.950 0.045 0.000 2.220 287 F HA 0.122 4.651 4.527 0.003 0.000 0.290 287 F C 1.092 176.882 175.800 -0.016 0.000 1.080 287 F CA 0.374 58.392 58.000 0.031 0.000 1.318 287 F CB 0.107 39.091 39.000 -0.026 0.000 1.063 287 F HN -0.180 nan 8.300 nan 0.000 0.498 288 L N 1.738 123.014 121.223 0.087 0.000 2.648 288 L HA 0.256 4.599 4.340 0.005 0.000 0.238 288 L C -0.871 176.128 176.870 0.215 0.000 1.316 288 L CA -0.336 54.385 54.840 -0.199 0.000 1.241 288 L CB -0.361 41.462 42.059 -0.393 0.000 1.499 288 L HN -0.166 nan 8.230 nan 0.000 0.411 289 V N 1.278 121.429 119.914 0.394 0.000 2.483 289 V HA 0.211 4.334 4.120 0.005 0.000 0.295 289 V C 1.161 177.522 176.094 0.444 0.000 1.035 289 V CA -0.473 62.039 62.300 0.354 0.000 0.896 289 V CB 2.433 34.389 31.823 0.221 0.000 0.986 289 V HN 0.503 nan 8.190 nan 0.000 0.447 290 L N 2.230 123.640 121.223 0.312 0.000 2.056 290 L HA 0.003 4.346 4.340 0.005 0.000 0.207 290 L C 1.365 178.283 176.870 0.079 0.000 1.078 290 L CA 0.901 55.845 54.840 0.173 0.000 0.749 290 L CB -0.148 41.976 42.059 0.108 0.000 0.901 290 L HN 0.677 nan 8.230 nan 0.000 0.433 291 N N 0.972 119.725 118.700 0.088 0.000 2.405 291 N HA 0.028 4.770 4.740 0.005 0.000 0.260 291 N C -1.677 173.871 175.510 0.062 0.000 1.152 291 N CA -1.699 51.383 53.050 0.053 0.000 0.948 291 N CB 1.137 39.653 38.487 0.048 0.000 1.111 291 N HN -0.046 nan 8.380 nan 0.000 0.485 292 P HA -0.106 nan 4.420 nan 0.000 0.220 292 P C 1.529 178.852 177.300 0.037 0.000 1.148 292 P CA 0.944 64.069 63.100 0.041 0.000 0.803 292 P CB 0.457 32.154 31.700 -0.005 0.000 0.782 293 I N -0.319 120.265 120.570 0.025 0.000 2.286 293 I HA -0.188 3.984 4.170 0.005 0.000 0.248 293 I C 1.987 178.121 176.117 0.029 0.000 1.115 293 I CA 1.372 62.684 61.300 0.020 0.000 1.392 293 I CB -0.484 37.524 38.000 0.013 0.000 1.065 293 I HN -0.100 nan 8.210 nan 0.000 0.418 294 K N 0.729 121.154 120.400 0.042 0.000 2.459 294 K HA 0.086 4.409 4.320 0.005 0.000 0.193 294 K C 0.779 177.412 176.600 0.055 0.000 1.030 294 K CA 0.144 56.458 56.287 0.046 0.000 1.026 294 K CB -0.402 32.130 32.500 0.054 0.000 0.809 294 K HN 0.256 nan 8.250 nan 0.000 0.504 295 R N 0.682 121.225 120.500 0.070 0.000 2.679 295 R HA 0.118 4.461 4.340 0.005 0.000 0.268 295 R C 0.463 176.779 176.300 0.025 0.000 1.044 295 R CA 0.193 56.340 56.100 0.079 0.000 1.105 295 R CB 0.401 30.778 30.300 0.129 0.000 0.989 295 R HN 0.123 nan 8.270 nan 0.000 0.447 296 G N 1.029 109.812 108.800 -0.028 0.000 2.569 296 G HA2 0.161 4.124 3.960 0.005 0.000 0.249 296 G HA3 0.161 4.124 3.960 0.005 0.000 0.249 296 G C -0.252 174.614 174.900 -0.057 0.000 1.216 296 G CA -0.407 44.651 45.100 -0.070 0.000 0.845 296 G HN 0.661 nan 8.290 nan 0.000 0.568 297 T N -0.573 113.963 114.554 -0.030 0.000 2.902 297 T HA 0.341 4.694 4.350 0.005 0.000 0.280 297 T C 1.638 176.336 174.700 -0.004 0.000 0.992 297 T CA -0.872 61.233 62.100 0.009 0.000 1.015 297 T CB 1.226 70.111 68.868 0.028 0.000 1.044 297 T HN 0.226 nan 8.240 nan 0.000 0.520 298 L N 0.222 121.478 121.223 0.055 0.000 2.131 298 L HA -0.017 4.326 4.340 0.005 0.000 0.210 298 L C 2.921 179.814 176.870 0.038 0.000 1.092 298 L CA 1.632 56.504 54.840 0.053 0.000 0.759 298 L CB -0.543 41.570 42.059 0.091 0.000 0.903 298 L HN 0.889 nan 8.230 nan 0.000 0.435 299 E N 0.119 120.347 120.200 0.045 0.000 2.107 299 E HA -0.235 4.118 4.350 0.005 0.000 0.191 299 E C 2.169 178.786 176.600 0.029 0.000 0.982 299 E CA 0.924 57.349 56.400 0.041 0.000 0.809 299 E CB 0.149 29.877 29.700 0.046 0.000 0.756 299 E HN 0.491 nan 8.360 nan 0.000 0.459 300 Q N 0.107 119.916 119.800 0.016 0.000 2.083 300 Q HA -0.048 4.295 4.340 0.005 0.000 0.198 300 Q C 2.151 178.153 176.000 0.002 0.000 0.969 300 Q CA 1.229 57.037 55.803 0.007 0.000 0.838 300 Q CB 0.058 28.793 28.738 -0.005 0.000 0.900 300 Q HN 0.367 nan 8.270 nan 0.000 0.436 301 I N 0.147 120.702 120.570 -0.025 0.000 2.614 301 I HA -0.222 3.951 4.170 0.005 0.000 0.258 301 I C 1.899 178.052 176.117 0.061 0.000 1.189 301 I CA 0.753 62.032 61.300 -0.036 0.000 1.462 301 I CB -0.011 37.877 38.000 -0.186 0.000 1.092 301 I HN 0.322 nan 8.210 nan 0.000 0.442 302 M N 0.139 119.773 119.600 0.057 0.000 2.460 302 M HA -0.155 4.328 4.480 0.005 0.000 0.263 302 M C 1.557 177.901 176.300 0.073 0.000 1.071 302 M CA 1.423 56.766 55.300 0.071 0.000 1.096 302 M CB -0.085 32.544 32.600 0.048 0.000 1.408 302 M HN 0.097 nan 8.290 nan 0.000 0.463 303 K N -0.254 120.185 120.400 0.065 0.000 2.444 303 K HA 0.069 4.391 4.320 0.005 0.000 0.193 303 K C -0.065 176.587 176.600 0.086 0.000 1.024 303 K CA 0.067 56.393 56.287 0.065 0.000 1.077 303 K CB -0.361 32.168 32.500 0.049 0.000 0.833 303 K HN 0.277 nan 8.250 nan 0.000 0.517 304 D N 1.479 121.949 120.400 0.117 0.000 2.443 304 D HA -0.041 4.601 4.640 0.005 0.000 0.239 304 D C 1.281 177.684 176.300 0.171 0.000 1.136 304 D CA -0.037 54.053 54.000 0.150 0.000 0.879 304 D CB 1.008 41.932 40.800 0.207 0.000 1.195 304 D HN -0.044 nan 8.370 nan 0.000 0.443 305 R N 2.771 123.369 120.500 0.164 0.000 2.094 305 R HA -0.202 4.141 4.340 0.005 0.000 0.239 305 R C 1.786 178.212 176.300 0.209 0.000 1.137 305 R CA 2.018 58.214 56.100 0.158 0.000 0.943 305 R CB -0.482 29.902 30.300 0.141 0.000 0.850 305 R HN 0.804 nan 8.270 nan 0.000 0.433 306 W N 0.531 121.886 121.300 0.091 0.000 2.358 306 W HA -0.165 4.497 4.660 0.004 0.000 0.303 306 W C 1.718 178.312 176.519 0.125 0.000 1.208 306 W CA 1.022 58.425 57.345 0.097 0.000 1.274 306 W CB -0.158 29.358 29.460 0.094 0.000 1.138 306 W HN 0.106 nan 8.180 nan 0.000 0.515 307 I N 1.223 122.052 120.570 0.432 0.000 2.335 307 I HA -0.296 3.877 4.170 0.005 0.000 0.251 307 I C 1.165 177.319 176.117 0.062 0.000 1.129 307 I CA 1.663 63.140 61.300 0.294 0.000 1.402 307 I CB -1.065 37.141 38.000 0.343 0.000 1.069 307 I HN 0.168 nan 8.210 nan 0.000 0.424 308 N N 0.553 119.302 118.700 0.082 0.000 2.203 308 N HA 0.140 4.883 4.740 0.005 0.000 0.207 308 N C 0.502 176.079 175.510 0.111 0.000 1.130 308 N CA 0.017 53.126 53.050 0.098 0.000 0.861 308 N CB 0.686 39.228 38.487 0.092 0.000 1.005 308 N HN 0.095 nan 8.380 nan 0.000 0.507 309 A N 0.355 123.181 122.820 0.010 0.000 2.567 309 A HA 0.376 4.699 4.320 0.005 0.000 0.240 309 A C 1.474 179.017 177.584 -0.069 0.000 1.053 309 A CA 1.020 53.026 52.037 -0.051 0.000 0.755 309 A CB -0.376 18.530 19.000 -0.156 0.000 0.978 309 A HN 0.449 nan 8.150 nan 0.000 0.507 310 G N 1.612 110.336 108.800 -0.127 0.000 2.184 310 G HA2 -0.236 3.727 3.960 0.005 0.000 0.264 310 G HA3 -0.236 3.727 3.960 0.005 0.000 0.264 310 G C 0.354 174.952 174.900 -0.503 0.000 0.975 310 G CA 0.719 45.648 45.100 -0.285 0.000 0.642 310 G HN 1.121 nan 8.290 nan 0.000 0.536 311 H N -0.166 118.875 119.070 -0.048 0.000 2.492 311 H HA 0.271 4.830 4.556 0.005 0.000 0.264 311 H C 1.591 176.909 175.328 -0.016 0.000 1.150 311 H CA 0.288 56.318 56.048 -0.030 0.000 0.962 311 H CB 0.553 30.298 29.762 -0.029 0.000 1.766 311 H HN 0.382 nan 8.280 nan 0.000 0.589 312 E N 1.247 121.465 120.200 0.031 0.000 2.164 312 E HA -0.256 4.097 4.350 0.005 0.000 0.206 312 E C 1.757 178.377 176.600 0.033 0.000 1.032 312 E CA 1.616 58.031 56.400 0.025 0.000 0.832 312 E CB 0.182 29.880 29.700 -0.002 0.000 0.742 312 E HN 0.434 nan 8.360 nan 0.000 0.460 313 E N -0.223 119.994 120.200 0.029 0.000 2.465 313 E HA 0.024 4.377 4.350 0.005 0.000 0.195 313 E C -0.493 176.133 176.600 0.044 0.000 1.028 313 E CA 0.083 56.500 56.400 0.027 0.000 0.899 313 E CB 0.380 30.086 29.700 0.011 0.000 1.032 313 E HN 0.054 nan 8.360 nan 0.000 0.468 314 D N 0.242 120.689 120.400 0.078 0.000 3.078 314 D HA 0.032 4.675 4.640 0.005 0.000 0.363 314 D C -1.001 175.345 176.300 0.077 0.000 1.391 314 D CA -0.303 53.752 54.000 0.091 0.000 0.754 314 D CB -0.027 40.865 40.800 0.155 0.000 1.238 314 D HN 0.210 nan 8.370 nan 0.000 0.500 315 E N 0.761 120.995 120.200 0.057 0.000 2.502 315 E HA -0.010 4.343 4.350 0.005 0.000 0.261 315 E C -0.315 176.291 176.600 0.010 0.000 0.974 315 E CA -0.434 55.989 56.400 0.040 0.000 0.936 315 E CB 0.590 30.314 29.700 0.040 0.000 0.926 315 E HN 0.219 nan 8.360 nan 0.000 0.459 316 L N 5.362 126.579 121.223 -0.011 0.000 2.462 316 L HA 0.089 4.432 4.340 0.005 0.000 0.272 316 L C -0.229 176.654 176.870 0.021 0.000 1.166 316 L CA 0.943 55.776 54.840 -0.012 0.000 0.880 316 L CB 0.047 42.094 42.059 -0.020 0.000 1.142 316 L HN 0.549 nan 8.230 nan 0.000 0.473 317 K N 4.012 124.433 120.400 0.034 0.000 2.469 317 K HA 0.701 5.024 4.320 0.005 0.000 0.268 317 K C -2.815 173.832 176.600 0.078 0.000 1.027 317 K CA -2.072 54.243 56.287 0.047 0.000 0.893 317 K CB 0.583 33.105 32.500 0.035 0.000 1.460 317 K HN 0.175 nan 8.250 nan 0.000 0.449 318 P HA -0.075 nan 4.420 nan 0.000 0.261 318 P C -0.920 176.485 177.300 0.176 0.000 1.173 318 P CA 0.078 63.258 63.100 0.133 0.000 0.760 318 P CB 0.068 31.829 31.700 0.102 0.000 0.783 319 F N 4.801 124.817 119.950 0.110 0.000 2.518 319 F HA 0.200 4.729 4.527 0.003 0.000 0.359 319 F C -0.254 175.620 175.800 0.123 0.000 1.118 319 F CA 0.221 58.278 58.000 0.096 0.000 1.287 319 F CB 0.509 39.592 39.000 0.139 0.000 1.132 319 F HN 0.009 nan 8.300 nan 0.000 0.587 320 V N 5.966 125.476 119.914 -0.675 0.000 2.444 320 V HA 0.205 4.328 4.120 0.005 0.000 0.294 320 V C -0.444 175.145 176.094 -0.843 0.000 1.022 320 V CA -1.075 60.937 62.300 -0.480 0.000 0.850 320 V CB 1.530 33.193 31.823 -0.266 0.000 0.992 320 V HN 0.673 nan 8.190 nan 0.000 0.426 321 E N 6.236 126.206 120.200 -0.384 0.000 2.414 321 E HA 0.170 4.523 4.350 0.005 0.000 0.263 321 E C -2.143 174.344 176.600 -0.188 0.000 1.000 321 E CA -1.165 55.106 56.400 -0.215 0.000 0.914 321 E CB 0.502 30.275 29.700 0.121 0.000 0.948 321 E HN 0.474 nan 8.360 nan 0.000 0.444 322 P HA 0.030 nan 4.420 nan 0.000 0.270 322 P C -0.578 176.708 177.300 -0.022 0.000 1.223 322 P CA -0.128 62.925 63.100 -0.078 0.000 0.785 322 P CB 0.604 32.284 31.700 -0.034 0.000 0.923 323 E N 0.550 120.740 120.200 -0.016 0.000 2.376 323 E HA 0.112 4.465 4.350 0.005 0.000 0.266 323 E C -0.241 176.372 176.600 0.022 0.000 1.009 323 E CA -0.243 56.160 56.400 0.005 0.000 0.902 323 E CB -0.253 29.447 29.700 -0.000 0.000 0.972 323 E HN 0.266 nan 8.360 nan 0.000 0.439 324 L N 3.896 125.140 121.223 0.034 0.000 2.433 324 L HA 0.119 4.461 4.340 0.005 0.000 0.275 324 L C -0.424 176.473 176.870 0.046 0.000 1.128 324 L CA -0.005 54.864 54.840 0.048 0.000 0.875 324 L CB 0.185 42.275 42.059 0.051 0.000 1.171 324 L HN 0.328 nan 8.230 nan 0.000 0.463 325 D N 4.973 125.416 120.400 0.072 0.000 2.374 325 D HA 0.111 4.753 4.640 0.005 0.000 0.240 325 D C 1.006 177.383 176.300 0.129 0.000 1.229 325 D CA 0.009 54.060 54.000 0.086 0.000 0.895 325 D CB 0.286 41.141 40.800 0.091 0.000 1.046 325 D HN 0.578 nan 8.370 nan 0.000 0.498 326 I N 0.844 121.418 120.570 0.007 0.000 3.891 326 I HA 0.208 4.381 4.170 0.005 0.000 0.331 326 I C 0.251 176.284 176.117 -0.140 0.000 1.406 326 I CA -0.289 60.906 61.300 -0.175 0.000 1.139 326 I CB 0.059 37.936 38.000 -0.205 0.000 1.056 326 I HN 0.175 nan 8.210 nan 0.000 0.399 327 S N -1.016 114.699 115.700 0.026 0.000 2.835 327 S HA 0.192 4.665 4.470 0.005 0.000 0.248 327 S C -0.197 174.463 174.600 0.100 0.000 1.070 327 S CA -0.634 57.588 58.200 0.036 0.000 1.090 327 S CB -0.301 62.906 63.200 0.012 0.000 0.978 327 S HN 0.359 nan 8.310 nan 0.000 0.510 328 D N 1.723 122.250 120.400 0.211 0.000 2.352 328 D HA 0.225 4.868 4.640 0.005 0.000 0.245 328 D C 1.018 177.399 176.300 0.135 0.000 1.224 328 D CA 0.057 54.149 54.000 0.153 0.000 0.879 328 D CB 1.417 42.287 40.800 0.117 0.000 1.057 328 D HN 0.205 nan 8.370 nan 0.000 0.491 329 Q N 3.426 123.270 119.800 0.074 0.000 2.230 329 Q HA -0.055 4.288 4.340 0.005 0.000 0.202 329 Q C 1.450 177.478 176.000 0.047 0.000 0.963 329 Q CA 1.344 57.182 55.803 0.058 0.000 0.866 329 Q CB 0.192 28.950 28.738 0.035 0.000 0.931 329 Q HN 0.467 nan 8.270 nan 0.000 0.452 330 K N -0.586 119.831 120.400 0.029 0.000 2.063 330 K HA -0.120 4.202 4.320 0.005 0.000 0.208 330 K C 2.113 178.720 176.600 0.012 0.000 1.048 330 K CA 1.401 57.694 56.287 0.010 0.000 0.928 330 K CB -0.053 32.442 32.500 -0.009 0.000 0.713 330 K HN 0.095 nan 8.250 nan 0.000 0.442 331 R N 0.386 120.893 120.500 0.011 0.000 2.093 331 R HA 0.073 4.416 4.340 0.005 0.000 0.224 331 R C 2.300 178.665 176.300 0.107 0.000 1.101 331 R CA 0.749 56.852 56.100 0.004 0.000 0.979 331 R CB -0.149 30.050 30.300 -0.167 0.000 0.877 331 R HN 0.147 nan 8.270 nan 0.000 0.441 332 I N 1.112 121.777 120.570 0.157 0.000 2.226 332 I HA -0.292 3.881 4.170 0.005 0.000 0.245 332 I C 1.507 177.678 176.117 0.089 0.000 1.100 332 I CA 1.291 62.673 61.300 0.135 0.000 1.374 332 I CB -0.246 37.814 38.000 0.101 0.000 1.057 332 I HN 0.096 nan 8.210 nan 0.000 0.413 333 D N 0.898 121.336 120.400 0.064 0.000 2.117 333 D HA -0.144 4.498 4.640 0.005 0.000 0.197 333 D C 2.262 178.590 176.300 0.047 0.000 0.987 333 D CA 1.303 55.331 54.000 0.046 0.000 0.829 333 D CB -0.191 40.627 40.800 0.030 0.000 0.961 333 D HN 0.329 nan 8.370 nan 0.000 0.460 334 I N 0.520 121.118 120.570 0.047 0.000 2.127 334 I HA -0.290 3.882 4.170 0.005 0.000 0.241 334 I C 2.487 178.650 176.117 0.076 0.000 1.075 334 I CA 0.991 62.317 61.300 0.044 0.000 1.334 334 I CB -0.266 37.751 38.000 0.029 0.000 1.040 334 I HN -0.006 nan 8.210 nan 0.000 0.405 335 M N -0.129 119.543 119.600 0.119 0.000 2.149 335 M HA -0.185 4.297 4.480 0.005 0.000 0.261 335 M C 2.380 178.802 176.300 0.204 0.000 1.064 335 M CA 1.460 56.887 55.300 0.211 0.000 1.102 335 M CB -0.523 32.207 32.600 0.216 0.000 1.369 335 M HN 0.115 nan 8.290 nan 0.000 0.408 336 V N 0.456 120.445 119.914 0.125 0.000 2.343 336 V HA -0.204 3.918 4.120 0.005 0.000 0.247 336 V C 2.600 178.716 176.094 0.036 0.000 1.051 336 V CA 2.206 64.555 62.300 0.081 0.000 1.036 336 V CB -1.598 30.258 31.823 0.055 0.000 0.654 336 V HN 0.643 nan 8.190 nan 0.000 0.451 337 G N -0.732 108.086 108.800 0.030 0.000 2.448 337 G HA2 -0.250 3.713 3.960 0.005 0.000 0.219 337 G HA3 -0.250 3.713 3.960 0.005 0.000 0.219 337 G C 1.511 176.396 174.900 -0.025 0.000 1.127 337 G CA 0.843 45.944 45.100 0.002 0.000 0.766 337 G HN 0.495 nan 8.290 nan 0.000 0.552 338 M N -0.171 119.418 119.600 -0.019 0.000 2.558 338 M HA 0.237 4.720 4.480 0.005 0.000 0.255 338 M C 1.904 178.062 176.300 -0.237 0.000 1.113 338 M CA 0.930 56.172 55.300 -0.098 0.000 1.097 338 M CB 0.524 33.100 32.600 -0.040 0.000 1.426 338 M HN 0.365 nan 8.290 nan 0.000 0.488 339 G N -0.888 107.797 108.800 -0.192 0.000 2.211 339 G HA2 -0.199 3.764 3.960 0.005 0.000 0.201 339 G HA3 -0.199 3.764 3.960 0.005 0.000 0.201 339 G C -0.268 174.490 174.900 -0.237 0.000 0.997 339 G CA -0.742 44.222 45.100 -0.227 0.000 0.652 339 G HN 0.337 nan 8.290 nan 0.000 0.500 340 Y N 2.531 122.828 120.300 -0.006 0.000 2.397 340 Y HA 0.485 5.038 4.550 0.005 0.000 0.335 340 Y C 1.344 177.242 175.900 -0.003 0.000 1.213 340 Y CA 0.007 58.105 58.100 -0.003 0.000 1.391 340 Y CB 0.887 39.349 38.460 0.003 0.000 1.293 340 Y HN 0.352 nan 8.280 nan 0.000 0.557 341 S N 1.538 117.328 115.700 0.151 0.000 2.646 341 S HA 0.120 4.593 4.470 0.005 0.000 0.276 341 S C 0.907 175.547 174.600 0.068 0.000 1.222 341 S CA -0.914 57.334 58.200 0.081 0.000 1.014 341 S CB 1.492 64.722 63.200 0.050 0.000 0.991 341 S HN 0.704 nan 8.310 nan 0.000 0.533 342 Q N 1.234 121.060 119.800 0.043 0.000 2.082 342 Q HA -0.226 4.117 4.340 0.005 0.000 0.211 342 Q C 1.843 177.849 176.000 0.010 0.000 1.002 342 Q CA 2.460 58.278 55.803 0.024 0.000 0.868 342 Q CB -0.647 28.101 28.738 0.016 0.000 0.931 342 Q HN 0.898 nan 8.270 nan 0.000 0.414 343 E N 0.320 120.527 120.200 0.012 0.000 2.072 343 E HA -0.136 4.217 4.350 0.005 0.000 0.191 343 E C 1.970 178.569 176.600 -0.001 0.000 0.985 343 E CA 1.037 57.438 56.400 0.002 0.000 0.801 343 E CB -0.098 29.605 29.700 0.006 0.000 0.750 343 E HN 0.436 nan 8.360 nan 0.000 0.452 344 E N 0.317 120.527 120.200 0.016 0.000 2.077 344 E HA -0.168 4.185 4.350 0.005 0.000 0.193 344 E C 2.013 178.594 176.600 -0.032 0.000 0.989 344 E CA 0.944 57.352 56.400 0.012 0.000 0.800 344 E CB -0.145 29.593 29.700 0.064 0.000 0.746 344 E HN 0.262 nan 8.360 nan 0.000 0.452 345 I N 0.774 121.323 120.570 -0.035 0.000 2.202 345 I HA -0.290 3.883 4.170 0.005 0.000 0.242 345 I C 2.657 178.702 176.117 -0.119 0.000 1.091 345 I CA 1.119 62.361 61.300 -0.098 0.000 1.368 345 I CB -0.107 37.855 38.000 -0.063 0.000 1.058 345 I HN 0.094 nan 8.210 nan 0.000 0.410 346 Q N 1.386 121.138 119.800 -0.081 0.000 2.119 346 Q HA -0.263 4.080 4.340 0.005 0.000 0.201 346 Q C 1.964 177.915 176.000 -0.082 0.000 0.972 346 Q CA 1.992 57.743 55.803 -0.088 0.000 0.847 346 Q CB -0.262 28.443 28.738 -0.056 0.000 0.903 346 Q HN 0.531 nan 8.270 nan 0.000 0.433 347 E N -0.795 119.369 120.200 -0.060 0.000 2.072 347 E HA -0.137 4.215 4.350 0.005 0.000 0.191 347 E C 1.715 178.278 176.600 -0.062 0.000 0.985 347 E CA 1.391 57.762 56.400 -0.049 0.000 0.801 347 E CB -0.168 29.515 29.700 -0.028 0.000 0.750 347 E HN 0.371 nan 8.360 nan 0.000 0.452 348 S N 0.291 115.941 115.700 -0.083 0.000 2.387 348 S HA -0.024 4.449 4.470 0.005 0.000 0.226 348 S C 1.869 176.393 174.600 -0.126 0.000 1.026 348 S CA 0.671 58.816 58.200 -0.093 0.000 0.972 348 S CB -0.096 63.033 63.200 -0.118 0.000 0.814 348 S HN 0.258 nan 8.310 nan 0.000 0.477 349 L N 1.548 122.667 121.223 -0.172 0.000 2.027 349 L HA -0.083 4.259 4.340 0.005 0.000 0.206 349 L C 2.718 179.501 176.870 -0.146 0.000 1.074 349 L CA 1.428 56.137 54.840 -0.218 0.000 0.745 349 L CB -0.699 41.160 42.059 -0.332 0.000 0.898 349 L HN 0.400 nan 8.230 nan 0.000 0.433 350 S N -0.518 115.116 115.700 -0.109 0.000 2.406 350 S HA -0.148 4.324 4.470 0.005 0.000 0.228 350 S C 1.791 176.365 174.600 -0.042 0.000 1.020 350 S CA 0.724 58.883 58.200 -0.069 0.000 0.965 350 S CB -0.240 62.928 63.200 -0.054 0.000 0.798 350 S HN 0.350 nan 8.310 nan 0.000 0.488 351 K N 0.258 120.635 120.400 -0.039 0.000 2.404 351 K HA 0.304 4.627 4.320 0.005 0.000 0.194 351 K C -0.051 176.552 176.600 0.005 0.000 1.023 351 K CA -0.090 56.190 56.287 -0.011 0.000 1.094 351 K CB -0.122 32.374 32.500 -0.006 0.000 0.841 351 K HN 0.199 nan 8.250 nan 0.000 0.523 352 M N 1.449 121.031 119.600 -0.030 0.000 2.787 352 M HA -0.246 4.237 4.480 0.005 0.000 0.176 352 M C -0.250 176.075 176.300 0.041 0.000 1.139 352 M CA 0.617 55.890 55.300 -0.044 0.000 0.681 352 M CB -0.843 31.765 32.600 0.014 0.000 1.180 352 M HN 0.079 nan 8.290 nan 0.000 0.788 353 K N 0.888 121.290 120.400 0.003 0.000 2.432 353 K HA -0.001 4.322 4.320 0.005 0.000 0.196 353 K C -0.063 176.651 176.600 0.190 0.000 1.038 353 K CA 0.516 56.852 56.287 0.080 0.000 0.986 353 K CB 0.060 32.576 32.500 0.026 0.000 0.782 353 K HN 0.686 nan 8.250 nan 0.000 0.485 354 Y N 1.770 122.090 120.300 0.033 0.000 3.168 354 Y HA -0.297 4.257 4.550 0.007 0.000 0.207 354 Y C 0.200 176.141 175.900 0.067 0.000 1.280 354 Y CA 0.491 58.627 58.100 0.060 0.000 1.235 354 Y CB -2.001 36.497 38.460 0.063 0.000 1.370 354 Y HN 0.409 nan 8.280 nan 0.000 0.537 355 D N -2.228 118.228 120.400 0.094 0.000 2.666 355 D HA 0.250 4.893 4.640 0.005 0.000 0.252 355 D C 1.149 177.492 176.300 0.072 0.000 1.143 355 D CA -0.172 53.884 54.000 0.092 0.000 1.096 355 D CB 0.136 40.966 40.800 0.049 0.000 1.260 355 D HN 0.193 nan 8.370 nan 0.000 0.633 356 E N -0.704 119.538 120.200 0.070 0.000 2.097 356 E HA -0.140 4.213 4.350 0.005 0.000 0.196 356 E C 1.948 178.509 176.600 -0.065 0.000 1.000 356 E CA 1.071 57.517 56.400 0.077 0.000 0.804 356 E CB -0.102 29.668 29.700 0.116 0.000 0.740 356 E HN 0.425 nan 8.360 nan 0.000 0.454 357 I N 0.675 121.107 120.570 -0.230 0.000 2.235 357 I HA -0.220 3.952 4.170 0.005 0.000 0.241 357 I C 2.870 178.873 176.117 -0.190 0.000 1.085 357 I CA 1.510 62.569 61.300 -0.400 0.000 1.378 357 I CB -0.563 37.153 38.000 -0.473 0.000 1.076 357 I HN 0.228 nan 8.210 nan 0.000 0.415 358 T N -0.391 114.074 114.554 -0.148 0.000 2.788 358 T HA -0.131 4.222 4.350 0.005 0.000 0.268 358 T C 1.965 176.636 174.700 -0.048 0.000 1.044 358 T CA 1.092 63.113 62.100 -0.131 0.000 1.139 358 T CB -0.505 68.225 68.868 -0.230 0.000 0.867 358 T HN 0.329 nan 8.240 nan 0.000 0.454 359 A N 1.646 124.450 122.820 -0.027 0.000 1.902 359 A HA -0.023 4.300 4.320 0.005 0.000 0.217 359 A C 2.656 180.164 177.584 -0.127 0.000 1.181 359 A CA 2.080 54.108 52.037 -0.016 0.000 0.623 359 A CB -1.476 17.573 19.000 0.082 0.000 0.818 359 A HN 0.551 nan 8.150 nan 0.000 0.443 360 T N -1.627 112.895 114.554 -0.053 0.000 2.746 360 T HA -0.174 4.179 4.350 0.005 0.000 0.267 360 T C 1.764 176.467 174.700 0.003 0.000 1.039 360 T CA 1.665 63.770 62.100 0.008 0.000 1.142 360 T CB -0.434 68.514 68.868 0.134 0.000 0.866 360 T HN 0.573 nan 8.240 nan 0.000 0.444 361 Y N 1.514 121.750 120.300 -0.107 0.000 2.145 361 Y HA -0.088 4.465 4.550 0.004 0.000 0.286 361 Y C 2.091 177.933 175.900 -0.096 0.000 1.145 361 Y CA 1.184 59.230 58.100 -0.090 0.000 1.148 361 Y CB -0.350 38.051 38.460 -0.097 0.000 0.981 361 Y HN 0.096 nan 8.280 nan 0.000 0.507 362 L N -0.399 120.834 121.223 0.017 0.000 2.042 362 L HA -0.271 4.072 4.340 0.005 0.000 0.210 362 L C 2.329 179.069 176.870 -0.218 0.000 1.076 362 L CA 1.408 56.204 54.840 -0.074 0.000 0.749 362 L CB -0.594 41.473 42.059 0.013 0.000 0.893 362 L HN 0.330 nan 8.230 nan 0.000 0.432 363 L N -0.818 120.222 121.223 -0.304 0.000 2.217 363 L HA -0.161 4.181 4.340 0.005 0.000 0.211 363 L C 2.346 179.088 176.870 -0.213 0.000 1.107 363 L CA 0.599 55.219 54.840 -0.367 0.000 0.783 363 L CB -0.206 41.554 42.059 -0.497 0.000 0.919 363 L HN 0.271 nan 8.230 nan 0.000 0.442 364 L N -0.548 120.567 121.223 -0.180 0.000 2.275 364 L HA -0.067 4.276 4.340 0.005 0.000 0.215 364 L C 2.271 179.035 176.870 -0.178 0.000 1.119 364 L CA 0.930 55.682 54.840 -0.148 0.000 0.790 364 L CB -0.558 41.415 42.059 -0.144 0.000 0.919 364 L HN 0.293 nan 8.230 nan 0.000 0.443 365 G N -1.030 107.639 108.800 -0.220 0.000 2.939 365 G HA2 0.011 3.974 3.960 0.005 0.000 0.210 365 G HA3 0.011 3.974 3.960 0.005 0.000 0.210 365 G C 1.006 175.835 174.900 -0.117 0.000 1.160 365 G CA -0.325 44.660 45.100 -0.192 0.000 0.770 365 G HN 0.025 nan 8.290 nan 0.000 0.543 366 R N 0.000 120.434 120.500 -0.110 0.000 2.786 366 R HA 0.000 4.343 4.340 0.005 0.000 0.208 366 R CA 0.000 56.059 56.100 -0.067 0.000 0.921 366 R CB 0.000 30.250 30.300 -0.084 0.000 0.687 366 R HN 0.000 nan 8.270 nan 0.000 0.535