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 2zem_1_A DATA FIRST_RESID 33 DATA SEQUENCE ASAWPEEKNY HQPAILNSSA LRQIAEGTSI SEMWQNDLQP LLIERYPGSP DATA SEQUENCE GSYAARQHIM QRIQRLQADW VLEIDTFLSQ TPYGYRSFSN IISTLNPTAK DATA SEQUENCE RHLVLACHYD SKYFSHWNNR VFVGATDSAV PCAMMLELAR ALDKKLLSLK DATA SEQUENCE XXXXXXPDLS LQLIFFDGEE AFLHWSPQDS LYGSRHLAAK MASTPHPPGA DATA SEQUENCE RGTSQLHGMD LLVLLQLIGA PNPTFPNFFP NSARWFERLQ AIEHELHELG DATA SEQUENCE LLKDHSLEGR YFQNYSYGGV IQDDHIPFLR RGVPVLHLIP SPFPEVWHTM DATA SEQUENCE DDNEENLDES TIDNLNKILQ VFVLEYLHL 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.612 177.584 0.047 0.000 1.274 33 A CA 0.000 52.060 52.037 0.039 0.000 0.836 33 A CB 0.000 19.012 19.000 0.020 0.000 0.831 34 S N 1.273 117.025 115.700 0.087 0.000 2.560 34 S HA 0.429 4.869 4.470 -0.050 0.000 0.284 34 S C 1.217 175.844 174.600 0.045 0.000 1.327 34 S CA 0.535 58.812 58.200 0.128 0.000 1.055 34 S CB 0.701 64.080 63.200 0.298 0.000 0.868 34 S HN 1.964 nan 8.310 nan 0.000 0.506 35 A N 6.207 129.065 122.820 0.062 0.000 2.462 35 A HA 0.211 4.502 4.320 -0.050 0.000 0.261 35 A C 1.498 179.104 177.584 0.037 0.000 1.323 35 A CA -0.329 51.713 52.037 0.007 0.000 0.913 35 A CB -0.559 18.467 19.000 0.043 0.000 1.028 35 A HN 1.027 nan 8.150 nan 0.000 0.511 36 W N 0.376 121.715 121.300 0.064 0.000 2.342 36 W HA -0.099 4.532 4.660 -0.050 0.000 0.297 36 W C -1.881 174.691 176.519 0.087 0.000 1.213 36 W CA 1.423 58.810 57.345 0.069 0.000 1.251 36 W CB -2.050 27.441 29.460 0.051 0.000 1.136 36 W HN 0.268 nan 8.180 nan 0.000 0.526 37 P HA -0.116 nan 4.420 nan 0.000 0.228 37 P C 1.004 178.221 177.300 -0.138 0.000 1.151 37 P CA 1.989 64.752 63.100 -0.562 0.000 0.770 37 P CB -0.281 30.928 31.700 -0.818 0.000 0.786 38 E N -0.676 119.502 120.200 -0.038 0.000 2.447 38 E HA -0.055 4.265 4.350 -0.050 0.000 0.195 38 E C 1.541 178.257 176.600 0.193 0.000 1.028 38 E CA 0.127 56.567 56.400 0.066 0.000 0.876 38 E CB -0.128 29.641 29.700 0.115 0.000 0.885 38 E HN 0.400 nan 8.360 nan 0.000 0.500 39 E N 1.562 121.906 120.200 0.241 0.000 2.130 39 E HA -0.260 4.061 4.350 -0.050 0.000 0.196 39 E C 1.932 178.701 176.600 0.281 0.000 0.998 39 E CA 1.520 58.103 56.400 0.305 0.000 0.806 39 E CB -0.127 29.738 29.700 0.275 0.000 0.738 39 E HN 0.258 nan 8.360 nan 0.000 0.459 40 K N 0.686 121.215 120.400 0.216 0.000 2.152 40 K HA -0.176 4.115 4.320 -0.050 0.000 0.206 40 K C 1.402 178.123 176.600 0.202 0.000 1.048 40 K CA 1.887 58.313 56.287 0.232 0.000 0.933 40 K CB -0.375 32.243 32.500 0.197 0.000 0.721 40 K HN 0.116 nan 8.250 nan 0.000 0.447 41 N N -0.358 118.343 118.700 0.001 0.000 2.289 41 N HA -0.131 4.579 4.740 -0.050 0.000 0.184 41 N C 0.636 175.887 175.510 -0.432 0.000 1.016 41 N CA 1.104 53.984 53.050 -0.283 0.000 0.872 41 N CB -0.064 38.048 38.487 -0.625 0.000 0.973 41 N HN 0.302 nan 8.380 nan 0.000 0.433 42 Y N -1.029 119.370 120.300 0.165 0.000 2.445 42 Y HA 0.161 4.681 4.550 -0.049 0.000 0.247 42 Y C 0.630 176.617 175.900 0.145 0.000 1.129 42 Y CA -0.544 57.628 58.100 0.120 0.000 1.251 42 Y CB -0.317 38.194 38.460 0.085 0.000 1.176 42 Y HN 0.115 nan 8.280 nan 0.000 0.522 43 H N 2.625 121.834 119.070 0.232 0.000 3.064 43 H HA 0.029 4.555 4.556 -0.050 0.000 0.329 43 H C -0.411 175.045 175.328 0.214 0.000 1.020 43 H CA 0.759 56.914 56.048 0.178 0.000 1.402 43 H CB 0.723 30.551 29.762 0.111 0.000 1.379 43 H HN 0.174 nan 8.280 nan 0.000 0.594 44 Q N 5.356 124.929 119.800 -0.380 0.000 2.387 44 Q HA 0.389 4.699 4.340 -0.050 0.000 0.273 44 Q C -2.333 173.506 176.000 -0.268 0.000 1.089 44 Q CA -1.926 53.747 55.803 -0.216 0.000 0.824 44 Q CB 2.303 30.968 28.738 -0.123 0.000 1.367 44 Q HN 0.615 nan 8.270 nan 0.000 0.443 45 P HA 0.369 nan 4.420 nan 0.000 0.278 45 P C -1.308 175.827 177.300 -0.274 0.000 1.266 45 P CA -0.543 62.508 63.100 -0.081 0.000 0.807 45 P CB 0.932 32.665 31.700 0.055 0.000 1.094 46 A N 2.558 125.102 122.820 -0.459 0.000 2.412 46 A HA 0.449 4.739 4.320 -0.050 0.000 0.334 46 A C 0.431 177.881 177.584 -0.224 0.000 1.419 46 A CA -0.777 50.966 52.037 -0.491 0.000 0.930 46 A CB -0.820 17.707 19.000 -0.789 0.000 1.149 46 A HN 0.430 nan 8.150 nan 0.000 0.515 47 I N 3.001 123.484 120.570 -0.145 0.000 2.618 47 I HA 0.012 4.152 4.170 -0.050 0.000 0.284 47 I C 0.110 176.193 176.117 -0.057 0.000 1.146 47 I CA 0.294 61.548 61.300 -0.076 0.000 1.425 47 I CB 0.618 38.586 38.000 -0.053 0.000 1.383 47 I HN 0.474 nan 8.210 nan 0.000 0.562 48 L N 6.340 127.545 121.223 -0.030 0.000 2.371 48 L HA 0.215 4.525 4.340 -0.050 0.000 0.272 48 L C 0.293 177.159 176.870 -0.006 0.000 1.124 48 L CA -0.744 54.086 54.840 -0.016 0.000 0.816 48 L CB 0.392 42.452 42.059 0.001 0.000 1.129 48 L HN 0.681 nan 8.230 nan 0.000 0.448 49 N N 0.352 119.048 118.700 -0.006 0.000 2.379 49 N HA 0.119 4.830 4.740 -0.050 0.000 0.260 49 N C 0.648 176.162 175.510 0.007 0.000 1.254 49 N CA -0.591 52.459 53.050 -0.000 0.000 0.958 49 N CB 0.405 38.890 38.487 -0.004 0.000 1.208 49 N HN 0.469 nan 8.380 nan 0.000 0.532 50 S N -0.465 115.241 115.700 0.009 0.000 2.372 50 S HA -0.268 4.173 4.470 -0.050 0.000 0.227 50 S C 1.793 176.399 174.600 0.009 0.000 1.044 50 S CA 1.741 59.948 58.200 0.011 0.000 1.050 50 S CB -0.736 62.470 63.200 0.010 0.000 0.901 50 S HN 0.740 nan 8.310 nan 0.000 0.447 51 S N 1.460 117.164 115.700 0.007 0.000 2.356 51 S HA -0.088 4.353 4.470 -0.050 0.000 0.223 51 S C 2.060 176.665 174.600 0.009 0.000 1.032 51 S CA 1.288 59.492 58.200 0.007 0.000 1.005 51 S CB -0.536 62.666 63.200 0.004 0.000 0.867 51 S HN 0.545 nan 8.310 nan 0.000 0.449 52 A N 1.243 124.068 122.820 0.008 0.000 1.930 52 A HA 0.109 4.399 4.320 -0.050 0.000 0.217 52 A C 2.240 179.834 177.584 0.017 0.000 1.175 52 A CA 1.308 53.352 52.037 0.011 0.000 0.627 52 A CB -0.737 18.268 19.000 0.007 0.000 0.815 52 A HN 0.586 nan 8.150 nan 0.000 0.443 53 L N -1.030 120.204 121.223 0.018 0.000 2.093 53 L HA -0.172 4.138 4.340 -0.050 0.000 0.208 53 L C 2.813 179.696 176.870 0.022 0.000 1.085 53 L CA 1.277 56.132 54.840 0.023 0.000 0.755 53 L CB -0.411 41.663 42.059 0.024 0.000 0.904 53 L HN 0.364 nan 8.230 nan 0.000 0.435 54 R N -0.581 119.928 120.500 0.016 0.000 2.115 54 R HA -0.178 4.132 4.340 -0.050 0.000 0.230 54 R C 2.218 178.529 176.300 0.018 0.000 1.111 54 R CA 0.967 57.075 56.100 0.014 0.000 0.976 54 R CB -0.267 30.038 30.300 0.009 0.000 0.870 54 R HN 0.451 nan 8.270 nan 0.000 0.445 55 Q N 0.774 120.585 119.800 0.019 0.000 2.084 55 Q HA -0.156 4.155 4.340 -0.050 0.000 0.202 55 Q C 1.950 177.967 176.000 0.029 0.000 0.978 55 Q CA 1.220 57.036 55.803 0.022 0.000 0.844 55 Q CB 0.194 28.944 28.738 0.020 0.000 0.898 55 Q HN 0.218 nan 8.270 nan 0.000 0.426 56 I N 0.840 121.430 120.570 0.033 0.000 2.252 56 I HA -0.200 3.940 4.170 -0.050 0.000 0.245 56 I C 2.490 178.633 176.117 0.044 0.000 1.102 56 I CA 1.313 62.638 61.300 0.042 0.000 1.385 56 I CB -1.907 36.122 38.000 0.048 0.000 1.064 56 I HN 0.197 nan 8.210 nan 0.000 0.414 57 A N 0.795 123.638 122.820 0.038 0.000 1.883 57 A HA -0.192 4.098 4.320 -0.050 0.000 0.217 57 A C 2.136 179.742 177.584 0.036 0.000 1.186 57 A CA 1.584 53.644 52.037 0.037 0.000 0.624 57 A CB -0.507 18.508 19.000 0.026 0.000 0.822 57 A HN 0.382 nan 8.150 nan 0.000 0.444 58 E N -0.533 119.685 120.200 0.029 0.000 2.274 58 E HA -0.069 4.252 4.350 -0.050 0.000 0.194 58 E C 1.882 178.501 176.600 0.032 0.000 0.996 58 E CA 0.915 57.332 56.400 0.027 0.000 0.840 58 E CB -0.564 29.149 29.700 0.021 0.000 0.772 58 E HN 0.593 nan 8.360 nan 0.000 0.491 59 G N 0.453 109.275 108.800 0.037 0.000 2.985 59 G HA2 -0.068 3.862 3.960 -0.050 0.000 0.209 59 G HA3 -0.068 3.862 3.960 -0.050 0.000 0.209 59 G C 0.627 175.556 174.900 0.048 0.000 1.165 59 G CA 0.333 45.458 45.100 0.040 0.000 0.776 59 G HN 0.153 nan 8.290 nan 0.000 0.541 60 T N -0.666 113.919 114.554 0.052 0.000 2.829 60 T HA 0.547 4.867 4.350 -0.050 0.000 0.280 60 T C -0.692 174.044 174.700 0.061 0.000 0.999 60 T CA -0.465 61.672 62.100 0.061 0.000 0.983 60 T CB 1.611 70.521 68.868 0.069 0.000 0.968 60 T HN -0.031 nan 8.240 nan 0.000 0.446 61 S N 4.532 120.273 115.700 0.067 0.000 2.566 61 S HA 0.342 4.782 4.470 -0.050 0.000 0.324 61 S C 1.048 175.706 174.600 0.096 0.000 1.081 61 S CA -0.849 57.393 58.200 0.069 0.000 1.105 61 S CB 0.527 63.763 63.200 0.060 0.000 0.981 61 S HN 0.716 nan 8.310 nan 0.000 0.464 62 I N 5.792 126.424 120.570 0.103 0.000 2.361 62 I HA -0.096 4.044 4.170 -0.050 0.000 0.251 62 I C 2.298 178.532 176.117 0.196 0.000 1.133 62 I CA 2.255 63.650 61.300 0.160 0.000 1.413 62 I CB -0.432 37.653 38.000 0.141 0.000 1.073 62 I HN 0.807 nan 8.210 nan 0.000 0.424 63 S N -0.524 115.240 115.700 0.106 0.000 2.383 63 S HA -0.112 4.328 4.470 -0.050 0.000 0.227 63 S C 1.910 176.601 174.600 0.152 0.000 1.026 63 S CA 0.798 59.056 58.200 0.098 0.000 0.981 63 S CB -0.558 62.654 63.200 0.019 0.000 0.818 63 S HN 0.465 nan 8.310 nan 0.000 0.472 64 E N 1.290 121.560 120.200 0.118 0.000 2.072 64 E HA -0.060 4.261 4.350 -0.050 0.000 0.191 64 E C 1.988 178.664 176.600 0.127 0.000 0.985 64 E CA 1.056 57.519 56.400 0.104 0.000 0.801 64 E CB -0.452 29.293 29.700 0.075 0.000 0.750 64 E HN 0.629 nan 8.360 nan 0.000 0.452 65 M N -0.285 119.400 119.600 0.143 0.000 2.080 65 M HA -0.183 4.267 4.480 -0.050 0.000 0.260 65 M C 2.188 178.577 176.300 0.148 0.000 1.068 65 M CA 1.567 56.943 55.300 0.127 0.000 1.109 65 M CB -0.326 32.351 32.600 0.128 0.000 1.342 65 M HN 0.205 nan 8.290 nan 0.000 0.405 66 W N 1.200 122.513 121.300 0.022 0.000 2.318 66 W HA -0.291 4.339 4.660 -0.051 0.000 0.313 66 W C 2.341 178.863 176.519 0.006 0.000 1.221 66 W CA 2.365 59.719 57.345 0.014 0.000 1.266 66 W CB -0.676 28.791 29.460 0.012 0.000 1.150 66 W HN 0.507 nan 8.180 nan 0.000 0.496 67 Q N -0.349 119.613 119.800 0.271 0.000 2.123 67 Q HA -0.130 4.181 4.340 -0.050 0.000 0.196 67 Q C 1.647 177.693 176.000 0.077 0.000 0.958 67 Q CA 1.256 57.154 55.803 0.158 0.000 0.841 67 Q CB -0.266 28.555 28.738 0.137 0.000 0.915 67 Q HN 0.131 nan 8.270 nan 0.000 0.455 68 N N 0.379 119.129 118.700 0.084 0.000 2.415 68 N HA -0.039 4.672 4.740 -0.050 0.000 0.176 68 N C 0.542 176.132 175.510 0.135 0.000 1.042 68 N CA 0.902 54.001 53.050 0.082 0.000 0.902 68 N CB 0.295 38.823 38.487 0.068 0.000 0.986 68 N HN 0.315 nan 8.380 nan 0.000 0.447 69 D N -0.130 120.331 120.400 0.100 0.000 2.597 69 D HA 0.047 4.658 4.640 -0.050 0.000 0.261 69 D C 1.857 178.210 176.300 0.088 0.000 1.023 69 D CA -0.059 54.042 54.000 0.168 0.000 0.927 69 D CB 0.352 41.191 40.800 0.065 0.000 1.168 69 D HN 0.017 nan 8.370 nan 0.000 0.491 70 L N 1.517 122.689 121.223 -0.085 0.000 2.034 70 L HA -0.023 4.287 4.340 -0.050 0.000 0.203 70 L C 2.252 178.960 176.870 -0.270 0.000 1.074 70 L CA 1.726 56.426 54.840 -0.233 0.000 0.748 70 L CB -0.577 41.198 42.059 -0.474 0.000 0.905 70 L HN -0.125 nan 8.230 nan 0.000 0.439 71 Q N -0.227 119.422 119.800 -0.251 0.000 2.112 71 Q HA -0.191 4.119 4.340 -0.050 0.000 0.206 71 Q C -0.501 175.371 176.000 -0.213 0.000 0.987 71 Q CA 2.278 57.965 55.803 -0.193 0.000 0.858 71 Q CB -1.157 27.533 28.738 -0.081 0.000 0.905 71 Q HN 0.467 nan 8.270 nan 0.000 0.420 72 P HA -0.111 nan 4.420 nan 0.000 0.230 72 P C 0.644 177.707 177.300 -0.394 0.000 1.158 72 P CA 1.052 63.897 63.100 -0.425 0.000 0.769 72 P CB 0.086 31.309 31.700 -0.796 0.000 0.807 73 L N -1.883 119.151 121.223 -0.316 0.000 2.477 73 L HA 0.082 4.392 4.340 -0.050 0.000 0.220 73 L C 1.001 177.791 176.870 -0.132 0.000 1.106 73 L CA 0.086 54.819 54.840 -0.178 0.000 0.851 73 L CB -0.270 41.728 42.059 -0.101 0.000 0.994 73 L HN -0.089 nan 8.230 nan 0.000 0.462 74 L N 3.333 124.463 121.223 -0.155 0.000 2.416 74 L HA 0.211 4.522 4.340 -0.050 0.000 0.243 74 L C -0.150 176.659 176.870 -0.101 0.000 1.373 74 L CA 0.200 54.959 54.840 -0.136 0.000 1.227 74 L CB -0.822 41.149 42.059 -0.146 0.000 1.428 74 L HN 0.216 nan 8.230 nan 0.000 0.425 75 I N -2.927 117.598 120.570 -0.076 0.000 3.006 75 I HA 0.423 4.564 4.170 -0.050 0.000 0.306 75 I C -0.415 175.704 176.117 0.003 0.000 1.250 75 I CA -1.067 60.210 61.300 -0.039 0.000 0.996 75 I CB 2.065 40.044 38.000 -0.036 0.000 1.261 75 I HN 0.023 nan 8.210 nan 0.000 0.442 76 E N 3.701 123.932 120.200 0.052 0.000 2.415 76 E HA 0.112 4.432 4.350 -0.050 0.000 0.260 76 E C -0.310 176.333 176.600 0.072 0.000 1.016 76 E CA -0.093 56.392 56.400 0.141 0.000 0.924 76 E CB 0.515 30.360 29.700 0.241 0.000 0.961 76 E HN 0.687 nan 8.360 nan 0.000 0.459 77 R N 3.946 124.498 120.500 0.088 0.000 2.648 77 R HA 0.109 4.419 4.340 -0.050 0.000 0.341 77 R C -0.969 175.332 176.300 0.001 0.000 1.154 77 R CA -0.661 55.436 56.100 -0.004 0.000 1.228 77 R CB -0.460 29.872 30.300 0.054 0.000 1.311 77 R HN 0.382 nan 8.270 nan 0.000 0.659 78 Y N -0.630 119.735 120.300 0.108 0.000 2.357 78 Y HA 0.519 5.039 4.550 -0.050 0.000 0.340 78 Y C -2.243 173.667 175.900 0.016 0.000 1.260 78 Y CA -3.096 55.045 58.100 0.069 0.000 1.425 78 Y CB -0.247 38.309 38.460 0.161 0.000 1.326 78 Y HN -0.012 nan 8.280 nan 0.000 0.580 79 P HA 0.042 nan 4.420 nan 0.000 0.261 79 P C 0.771 178.017 177.300 -0.089 0.000 1.173 79 P CA 2.401 65.468 63.100 -0.055 0.000 0.760 79 P CB 0.456 32.090 31.700 -0.111 0.000 0.783 80 G N 1.846 110.532 108.800 -0.191 0.000 2.179 80 G HA2 -0.254 3.676 3.960 -0.050 0.000 0.260 80 G HA3 -0.254 3.676 3.960 -0.050 0.000 0.260 80 G C 0.439 175.228 174.900 -0.185 0.000 0.977 80 G CA 0.356 45.350 45.100 -0.177 0.000 0.641 80 G HN 0.795 nan 8.290 nan 0.000 0.533 81 S N 0.053 115.545 115.700 -0.348 0.000 2.645 81 S HA 0.665 5.105 4.470 -0.050 0.000 0.266 81 S C -0.809 173.678 174.600 -0.187 0.000 1.258 81 S CA -0.482 57.455 58.200 -0.438 0.000 0.990 81 S CB 2.092 64.651 63.200 -1.067 0.000 0.967 81 S HN -0.014 nan 8.310 nan 0.000 0.556 82 P HA 0.118 nan 4.420 nan 0.000 0.219 82 P C 1.618 178.938 177.300 0.033 0.000 1.150 82 P CA 1.185 64.274 63.100 -0.018 0.000 0.814 82 P CB -0.434 31.255 31.700 -0.019 0.000 0.787 83 G N -0.370 108.405 108.800 -0.042 0.000 2.422 83 G HA2 -0.248 3.682 3.960 -0.050 0.000 0.218 83 G HA3 -0.248 3.682 3.960 -0.050 0.000 0.218 83 G C 1.829 176.737 174.900 0.013 0.000 1.140 83 G CA 0.990 46.080 45.100 -0.016 0.000 0.775 83 G HN 0.326 nan 8.290 nan 0.000 0.545 84 S N -0.618 115.073 115.700 -0.014 0.000 2.368 84 S HA -0.186 4.255 4.470 -0.050 0.000 0.225 84 S C 2.115 176.801 174.600 0.144 0.000 1.030 84 S CA 1.538 59.789 58.200 0.084 0.000 0.999 84 S CB -0.472 62.732 63.200 0.007 0.000 0.844 84 S HN 0.500 nan 8.310 nan 0.000 0.459 85 Y N 2.022 122.322 120.300 0.001 0.000 2.145 85 Y HA 0.008 4.528 4.550 -0.049 0.000 0.286 85 Y C 2.440 178.332 175.900 -0.014 0.000 1.145 85 Y CA 1.373 59.469 58.100 -0.007 0.000 1.148 85 Y CB -0.990 37.450 38.460 -0.034 0.000 0.981 85 Y HN 0.317 nan 8.280 nan 0.000 0.507 86 A N 0.522 123.316 122.820 -0.043 0.000 1.933 86 A HA -0.101 4.189 4.320 -0.050 0.000 0.218 86 A C 2.425 179.929 177.584 -0.133 0.000 1.175 86 A CA 1.854 53.826 52.037 -0.108 0.000 0.628 86 A CB -1.496 17.503 19.000 -0.001 0.000 0.814 86 A HN 0.619 nan 8.150 nan 0.000 0.444 87 A N -0.211 122.571 122.820 -0.063 0.000 1.877 87 A HA -0.185 4.105 4.320 -0.050 0.000 0.216 87 A C 2.242 179.705 177.584 -0.200 0.000 1.186 87 A CA 1.859 53.874 52.037 -0.037 0.000 0.620 87 A CB -0.520 18.560 19.000 0.134 0.000 0.822 87 A HN 0.547 nan 8.150 nan 0.000 0.443 88 R N -0.902 119.421 120.500 -0.296 0.000 2.091 88 R HA -0.175 4.135 4.340 -0.050 0.000 0.238 88 R C 2.310 178.347 176.300 -0.437 0.000 1.136 88 R CA 1.730 57.538 56.100 -0.488 0.000 0.959 88 R CB -0.192 29.896 30.300 -0.353 0.000 0.856 88 R HN 0.521 nan 8.270 nan 0.000 0.437 89 Q N -0.673 118.870 119.800 -0.427 0.000 2.046 89 Q HA -0.200 4.110 4.340 -0.050 0.000 0.200 89 Q C 2.002 177.853 176.000 -0.248 0.000 0.975 89 Q CA 1.881 57.468 55.803 -0.361 0.000 0.836 89 Q CB -0.684 27.817 28.738 -0.395 0.000 0.896 89 Q HN 0.572 nan 8.270 nan 0.000 0.428 90 H N 0.867 119.766 119.070 -0.286 0.000 2.319 90 H HA -0.048 4.478 4.556 -0.050 0.000 0.299 90 H C 1.963 177.114 175.328 -0.295 0.000 1.092 90 H CA 1.787 57.691 56.048 -0.239 0.000 1.302 90 H CB -0.277 29.365 29.762 -0.201 0.000 1.373 90 H HN 0.148 nan 8.280 nan 0.000 0.497 91 I N -0.179 120.063 120.570 -0.547 0.000 2.179 91 I HA -0.290 3.850 4.170 -0.050 0.000 0.242 91 I C 2.406 178.155 176.117 -0.614 0.000 1.088 91 I CA 1.610 62.467 61.300 -0.737 0.000 1.357 91 I CB -0.249 37.177 38.000 -0.957 0.000 1.051 91 I HN 0.362 nan 8.210 nan 0.000 0.409 92 M N -0.377 118.934 119.600 -0.481 0.000 2.175 92 M HA -0.218 4.232 4.480 -0.050 0.000 0.264 92 M C 2.292 178.423 176.300 -0.283 0.000 1.063 92 M CA 1.706 56.795 55.300 -0.351 0.000 1.119 92 M CB -0.418 32.020 32.600 -0.271 0.000 1.377 92 M HN 0.241 nan 8.290 nan 0.000 0.415 93 Q N -0.139 119.495 119.800 -0.277 0.000 2.046 93 Q HA -0.095 4.216 4.340 -0.050 0.000 0.200 93 Q C 2.204 178.071 176.000 -0.222 0.000 0.975 93 Q CA 1.008 56.688 55.803 -0.204 0.000 0.836 93 Q CB -0.069 28.573 28.738 -0.160 0.000 0.896 93 Q HN 0.371 nan 8.270 nan 0.000 0.428 94 R N 0.385 120.684 120.500 -0.334 0.000 2.120 94 R HA -0.060 4.251 4.340 -0.050 0.000 0.234 94 R C 2.044 178.187 176.300 -0.261 0.000 1.123 94 R CA 1.017 56.935 56.100 -0.303 0.000 0.975 94 R CB -0.386 29.651 30.300 -0.438 0.000 0.866 94 R HN 0.387 nan 8.270 nan 0.000 0.446 95 I N 0.723 121.101 120.570 -0.320 0.000 2.333 95 I HA -0.201 3.939 4.170 -0.050 0.000 0.246 95 I C 2.156 178.169 176.117 -0.174 0.000 1.106 95 I CA 0.927 62.020 61.300 -0.345 0.000 1.411 95 I CB -0.233 37.485 38.000 -0.470 0.000 1.082 95 I HN 0.139 nan 8.210 nan 0.000 0.420 96 Q N 0.861 120.584 119.800 -0.129 0.000 2.291 96 Q HA -0.184 4.127 4.340 -0.050 0.000 0.206 96 Q C 2.050 178.043 176.000 -0.012 0.000 0.976 96 Q CA 1.035 56.812 55.803 -0.042 0.000 0.875 96 Q CB -0.158 28.547 28.738 -0.055 0.000 0.927 96 Q HN 0.580 nan 8.270 nan 0.000 0.450 97 R N 0.115 120.594 120.500 -0.035 0.000 2.276 97 R HA 0.067 4.377 4.340 -0.050 0.000 0.203 97 R C 0.404 176.717 176.300 0.021 0.000 1.017 97 R CA 0.093 56.186 56.100 -0.011 0.000 1.010 97 R CB -0.269 30.015 30.300 -0.027 0.000 0.900 97 R HN 0.080 nan 8.270 nan 0.000 0.469 98 L N 1.627 122.879 121.223 0.048 0.000 2.436 98 L HA 0.113 4.423 4.340 -0.050 0.000 0.265 98 L C 1.424 178.371 176.870 0.127 0.000 1.168 98 L CA -0.324 54.579 54.840 0.105 0.000 0.815 98 L CB 0.905 43.069 42.059 0.175 0.000 1.109 98 L HN 0.109 nan 8.230 nan 0.000 0.462 99 Q N 1.488 121.352 119.800 0.107 0.000 2.123 99 Q HA 0.023 4.333 4.340 -0.050 0.000 0.199 99 Q C 0.746 176.784 176.000 0.064 0.000 0.966 99 Q CA 0.702 56.548 55.803 0.073 0.000 0.845 99 Q CB 0.026 28.792 28.738 0.047 0.000 0.907 99 Q HN 0.795 nan 8.270 nan 0.000 0.439 100 A N 1.728 124.595 122.820 0.080 0.000 2.547 100 A HA -0.079 4.211 4.320 -0.050 0.000 0.233 100 A C -0.009 177.529 177.584 -0.078 0.000 1.067 100 A CA 0.006 52.004 52.037 -0.064 0.000 0.763 100 A CB 0.138 19.026 19.000 -0.186 0.000 1.007 100 A HN 0.124 nan 8.150 nan 0.000 0.506 101 D N 1.604 121.895 120.400 -0.182 0.000 2.801 101 D HA 0.181 4.791 4.640 -0.050 0.000 0.232 101 D C -0.690 175.548 176.300 -0.102 0.000 1.128 101 D CA -0.140 53.801 54.000 -0.098 0.000 1.003 101 D CB -0.568 40.176 40.800 -0.093 0.000 1.110 101 D HN 0.402 nan 8.370 nan 0.000 0.477 102 W N 1.042 122.342 121.300 -0.000 0.000 2.251 102 W HA 0.232 4.862 4.660 -0.050 0.000 0.327 102 W C 0.172 176.687 176.519 -0.007 0.000 1.361 102 W CA -0.710 56.634 57.345 -0.002 0.000 1.234 102 W CB 0.771 30.227 29.460 -0.007 0.000 1.212 102 W HN -0.115 nan 8.180 nan 0.000 0.557 103 V N 6.056 126.118 119.914 0.248 0.000 2.347 103 V HA 0.291 4.381 4.120 -0.050 0.000 0.280 103 V C 0.061 176.238 176.094 0.137 0.000 1.021 103 V CA -0.967 61.418 62.300 0.142 0.000 0.847 103 V CB 0.613 32.485 31.823 0.083 0.000 0.990 103 V HN 0.342 nan 8.190 nan 0.000 0.444 104 L N 5.339 126.616 121.223 0.090 0.000 2.292 104 L HA 0.568 4.878 4.340 -0.050 0.000 0.284 104 L C 0.105 176.996 176.870 0.034 0.000 1.065 104 L CA -0.117 54.750 54.840 0.045 0.000 0.806 104 L CB 1.222 43.278 42.059 -0.005 0.000 1.175 104 L HN 0.652 nan 8.230 nan 0.000 0.431 105 E N 4.154 124.375 120.200 0.036 0.000 2.272 105 E HA 0.473 4.793 4.350 -0.050 0.000 0.269 105 E C -1.210 175.422 176.600 0.053 0.000 0.877 105 E CA -0.752 55.676 56.400 0.046 0.000 0.755 105 E CB 2.827 32.561 29.700 0.056 0.000 1.192 105 E HN 0.298 nan 8.360 nan 0.000 0.422 106 I N 2.517 123.125 120.570 0.063 0.000 2.328 106 I HA 0.152 4.292 4.170 -0.050 0.000 0.287 106 I C -0.350 175.851 176.117 0.140 0.000 1.012 106 I CA -0.700 60.652 61.300 0.087 0.000 1.195 106 I CB 0.922 38.959 38.000 0.062 0.000 1.350 106 I HN 0.558 nan 8.210 nan 0.000 0.464 107 D N 5.536 126.057 120.400 0.202 0.000 2.456 107 D HA 0.225 4.835 4.640 -0.050 0.000 0.219 107 D C -0.454 176.060 176.300 0.357 0.000 1.126 107 D CA 0.040 54.205 54.000 0.275 0.000 0.890 107 D CB 0.734 41.723 40.800 0.314 0.000 1.025 107 D HN 0.369 nan 8.370 nan 0.000 0.511 108 T N 4.306 119.028 114.554 0.279 0.000 2.795 108 T HA 0.596 4.916 4.350 -0.050 0.000 0.282 108 T C -0.440 174.406 174.700 0.243 0.000 0.980 108 T CA -0.459 61.772 62.100 0.218 0.000 1.012 108 T CB 0.368 69.303 68.868 0.112 0.000 0.936 108 T HN 0.362 nan 8.240 nan 0.000 0.457 109 F N 0.704 120.630 119.950 -0.042 0.000 2.745 109 F HA 0.769 5.266 4.527 -0.050 0.000 0.316 109 F C -2.134 173.679 175.800 0.022 0.000 1.155 109 F CA -1.764 56.177 58.000 -0.099 0.000 0.937 109 F CB 0.859 39.579 39.000 -0.467 0.000 1.361 109 F HN 0.325 nan 8.300 nan 0.000 0.472 110 L N 1.710 122.964 121.223 0.051 0.000 2.331 110 L HA 0.774 5.084 4.340 -0.050 0.000 0.275 110 L C -0.285 176.665 176.870 0.133 0.000 1.022 110 L CA -0.770 54.071 54.840 0.002 0.000 0.812 110 L CB 1.905 43.938 42.059 -0.044 0.000 1.257 110 L HN 0.881 nan 8.230 nan 0.000 0.435 111 S N 1.106 116.887 115.700 0.135 0.000 2.541 111 S HA 0.357 4.798 4.470 -0.050 0.000 0.271 111 S C -1.105 173.591 174.600 0.160 0.000 1.133 111 S CA -0.656 57.658 58.200 0.190 0.000 0.876 111 S CB 1.927 65.331 63.200 0.340 0.000 1.105 111 S HN 0.538 nan 8.310 nan 0.000 0.470 112 Q N 1.831 121.718 119.800 0.145 0.000 2.352 112 Q HA 0.592 4.902 4.340 -0.050 0.000 0.260 112 Q C -0.061 176.107 176.000 0.279 0.000 0.976 112 Q CA 0.369 56.321 55.803 0.249 0.000 0.881 112 Q CB 0.806 29.678 28.738 0.223 0.000 1.235 112 Q HN 0.825 nan 8.270 nan 0.000 0.419 113 T N 0.061 114.719 114.554 0.173 0.000 2.812 113 T HA 0.538 4.858 4.350 -0.050 0.000 0.294 113 T C -2.199 172.463 174.700 -0.063 0.000 1.159 113 T CA -1.706 60.453 62.100 0.098 0.000 1.008 113 T CB 1.249 69.977 68.868 -0.234 0.000 1.289 113 T HN 0.415 nan 8.240 nan 0.000 0.514 114 P HA 0.043 nan 4.420 nan 0.000 0.225 114 P C 0.071 177.037 177.300 -0.556 0.000 1.148 114 P CA 0.856 63.744 63.100 -0.354 0.000 0.779 114 P CB -0.179 31.259 31.700 -0.438 0.000 0.780 115 Y N -1.151 119.006 120.300 -0.238 0.000 2.607 115 Y HA 0.465 4.985 4.550 -0.050 0.000 0.266 115 Y C 1.587 177.357 175.900 -0.217 0.000 1.178 115 Y CA 0.192 58.137 58.100 -0.259 0.000 1.226 115 Y CB -0.174 38.052 38.460 -0.391 0.000 1.144 115 Y HN -0.076 nan 8.280 nan 0.000 0.528 116 G N -0.545 108.210 108.800 -0.074 0.000 2.631 116 G HA2 -0.233 3.697 3.960 -0.050 0.000 0.504 116 G HA3 -0.233 3.697 3.960 -0.050 0.000 0.504 116 G C -0.640 174.307 174.900 0.078 0.000 1.306 116 G CA -1.177 43.892 45.100 -0.053 0.000 0.897 116 G HN 0.186 nan 8.290 nan 0.000 0.520 117 Y N 0.783 121.049 120.300 -0.056 0.000 2.712 117 Y HA 0.335 4.856 4.550 -0.050 0.000 0.333 117 Y C 1.647 177.488 175.900 -0.098 0.000 1.225 117 Y CA 0.095 58.170 58.100 -0.042 0.000 1.499 117 Y CB 0.388 38.834 38.460 -0.023 0.000 1.288 117 Y HN 0.462 nan 8.280 nan 0.000 0.575 118 R N 1.122 121.652 120.500 0.049 0.000 2.774 118 R HA 0.368 4.678 4.340 -0.050 0.000 0.272 118 R C -1.182 174.987 176.300 -0.218 0.000 1.000 118 R CA -0.957 55.047 56.100 -0.162 0.000 0.906 118 R CB 2.222 32.301 30.300 -0.369 0.000 1.227 118 R HN 0.511 nan 8.270 nan 0.000 0.468 119 S N 0.854 116.333 115.700 -0.369 0.000 2.541 119 S HA 0.703 5.144 4.470 -0.050 0.000 0.283 119 S C -1.233 172.962 174.600 -0.674 0.000 1.196 119 S CA -0.393 57.588 58.200 -0.365 0.000 1.062 119 S CB 0.428 63.494 63.200 -0.223 0.000 1.009 119 S HN 0.344 nan 8.310 nan 0.000 0.502 120 F N 1.233 120.838 119.950 -0.576 0.000 2.599 120 F HA 0.545 5.043 4.527 -0.049 0.000 0.311 120 F C 0.155 175.770 175.800 -0.308 0.000 1.076 120 F CA -0.718 56.983 58.000 -0.499 0.000 0.937 120 F CB 2.501 41.004 39.000 -0.827 0.000 1.282 120 F HN 0.391 nan 8.300 nan 0.000 0.460 121 S N 1.962 117.793 115.700 0.218 0.000 2.775 121 S HA 0.340 4.781 4.470 -0.050 0.000 0.277 121 S C -1.046 173.836 174.600 0.470 0.000 1.156 121 S CA -0.900 57.482 58.200 0.304 0.000 1.081 121 S CB 0.677 64.007 63.200 0.217 0.000 1.054 121 S HN 0.433 nan 8.310 nan 0.000 0.482 122 N N 2.102 121.101 118.700 0.499 0.000 2.513 122 N HA 0.441 5.152 4.740 -0.050 0.000 0.274 122 N C -0.586 175.099 175.510 0.292 0.000 1.189 122 N CA -0.082 53.254 53.050 0.476 0.000 0.975 122 N CB 0.777 39.536 38.487 0.454 0.000 1.157 122 N HN 0.496 nan 8.380 nan 0.000 0.465 123 I N 2.203 122.903 120.570 0.217 0.000 2.362 123 I HA 0.338 4.478 4.170 -0.050 0.000 0.289 123 I C -0.474 175.717 176.117 0.122 0.000 0.994 123 I CA -0.572 60.777 61.300 0.081 0.000 1.158 123 I CB 1.028 38.957 38.000 -0.120 0.000 1.315 123 I HN 0.227 nan 8.210 nan 0.000 0.451 124 I N 5.157 125.771 120.570 0.074 0.000 2.406 124 I HA 0.321 4.461 4.170 -0.050 0.000 0.290 124 I C 0.008 176.161 176.117 0.060 0.000 0.999 124 I CA -0.076 61.250 61.300 0.043 0.000 1.124 124 I CB 2.000 40.012 38.000 0.019 0.000 1.289 124 I HN 0.393 nan 8.210 nan 0.000 0.441 125 S N 4.031 119.779 115.700 0.080 0.000 2.566 125 S HA 0.701 5.141 4.470 -0.050 0.000 0.324 125 S C -0.653 174.145 174.600 0.329 0.000 1.081 125 S CA -0.311 57.978 58.200 0.149 0.000 1.105 125 S CB 0.435 63.621 63.200 -0.024 0.000 0.981 125 S HN 0.622 nan 8.310 nan 0.000 0.464 126 T N 5.667 120.420 114.554 0.331 0.000 2.841 126 T HA 0.488 4.808 4.350 -0.050 0.000 0.283 126 T C -0.634 174.126 174.700 0.100 0.000 1.000 126 T CA -0.552 61.663 62.100 0.192 0.000 0.977 126 T CB 1.015 69.864 68.868 -0.032 0.000 0.979 126 T HN 0.524 nan 8.240 nan 0.000 0.446 127 L N 3.388 124.552 121.223 -0.098 0.000 2.289 127 L HA 0.449 4.760 4.340 -0.050 0.000 0.285 127 L C 0.232 177.096 176.870 -0.011 0.000 1.049 127 L CA -0.857 53.816 54.840 -0.278 0.000 0.804 127 L CB 0.572 42.289 42.059 -0.570 0.000 1.195 127 L HN 0.780 nan 8.230 nan 0.000 0.428 128 N N 2.261 120.946 118.700 -0.025 0.000 2.648 128 N HA -0.145 4.565 4.740 -0.050 0.000 0.265 128 N C -2.201 173.419 175.510 0.183 0.000 1.100 128 N CA -0.083 52.990 53.050 0.039 0.000 0.715 128 N CB -0.713 37.760 38.487 -0.024 0.000 0.881 128 N HN 0.471 nan 8.380 nan 0.000 0.548 129 P HA -0.184 nan 4.420 nan 0.000 0.216 129 P C 1.632 179.063 177.300 0.219 0.000 1.150 129 P CA 1.908 65.082 63.100 0.123 0.000 0.843 129 P CB 0.022 31.760 31.700 0.064 0.000 0.787 130 T N -4.315 110.316 114.554 0.128 0.000 3.129 130 T HA 0.341 4.662 4.350 -0.050 0.000 0.251 130 T C 0.847 175.556 174.700 0.015 0.000 1.117 130 T CA -0.168 61.972 62.100 0.067 0.000 1.034 130 T CB -0.743 68.110 68.868 -0.024 0.000 0.968 130 T HN 0.035 nan 8.240 nan 0.000 0.526 131 A N 1.743 124.611 122.820 0.081 0.000 2.522 131 A HA 0.292 4.582 4.320 -0.050 0.000 0.256 131 A C 1.428 179.003 177.584 -0.014 0.000 1.086 131 A CA -0.368 51.615 52.037 -0.089 0.000 0.763 131 A CB 0.159 18.998 19.000 -0.268 0.000 1.024 131 A HN 0.470 nan 8.150 nan 0.000 0.502 132 K N 1.466 121.723 120.400 -0.237 0.000 2.074 132 K HA -0.159 4.131 4.320 -0.050 0.000 0.209 132 K C 0.403 176.954 176.600 -0.081 0.000 1.048 132 K CA 1.415 57.465 56.287 -0.395 0.000 0.926 132 K CB -0.068 31.791 32.500 -1.068 0.000 0.713 132 K HN 0.738 nan 8.250 nan 0.000 0.444 133 R N 0.112 120.529 120.500 -0.138 0.000 2.637 133 R HA 0.366 4.676 4.340 -0.050 0.000 0.291 133 R C -0.994 175.155 176.300 -0.253 0.000 0.963 133 R CA -0.584 55.514 56.100 -0.004 0.000 0.901 133 R CB 1.636 31.954 30.300 0.031 0.000 1.160 133 R HN 0.099 nan 8.270 nan 0.000 0.457 134 H N 0.405 119.482 119.070 0.012 0.000 2.806 134 H HA 0.306 4.832 4.556 -0.050 0.000 0.367 134 H C -1.297 173.978 175.328 -0.089 0.000 1.136 134 H CA -0.888 55.135 56.048 -0.041 0.000 1.178 134 H CB 1.741 31.473 29.762 -0.051 0.000 1.718 134 H HN 0.244 nan 8.280 nan 0.000 0.540 135 L N 3.011 124.214 121.223 -0.033 0.000 2.305 135 L HA 0.522 4.833 4.340 -0.050 0.000 0.281 135 L C -1.177 175.624 176.870 -0.114 0.000 1.085 135 L CA -0.328 54.373 54.840 -0.233 0.000 0.813 135 L CB 0.667 42.499 42.059 -0.380 0.000 1.157 135 L HN 0.445 nan 8.230 nan 0.000 0.436 136 V N 6.457 126.279 119.914 -0.153 0.000 2.448 136 V HA 0.472 4.562 4.120 -0.050 0.000 0.295 136 V C -0.035 175.962 176.094 -0.162 0.000 1.025 136 V CA -0.635 61.583 62.300 -0.138 0.000 0.859 136 V CB 1.413 33.137 31.823 -0.165 0.000 0.988 136 V HN 0.644 nan 8.190 nan 0.000 0.431 137 L N 4.103 125.230 121.223 -0.160 0.000 2.329 137 L HA 0.972 5.283 4.340 -0.050 0.000 0.279 137 L C 0.124 176.832 176.870 -0.270 0.000 1.014 137 L CA -0.447 54.287 54.840 -0.178 0.000 0.814 137 L CB 1.814 43.786 42.059 -0.145 0.000 1.257 137 L HN 0.790 nan 8.230 nan 0.000 0.424 138 A N 1.859 124.543 122.820 -0.227 0.000 2.594 138 A HA 0.906 5.197 4.320 -0.050 0.000 0.291 138 A C -0.893 176.626 177.584 -0.108 0.000 1.105 138 A CA -0.511 51.364 52.037 -0.269 0.000 0.694 138 A CB 1.857 20.754 19.000 -0.172 0.000 1.291 138 A HN 0.971 nan 8.150 nan 0.000 0.410 139 C N -0.724 118.532 119.300 -0.074 0.000 3.295 139 C HA 0.890 5.321 4.460 -0.050 0.000 0.341 139 C C -0.799 174.386 174.990 0.325 0.000 1.418 139 C CA -0.606 58.489 59.018 0.129 0.000 1.240 139 C CB 0.540 28.292 27.740 0.020 0.000 1.562 139 C HN 1.648 nan 8.230 nan 0.000 0.457 140 H N -0.769 118.499 119.070 0.329 0.000 2.472 140 H HA 0.664 5.190 4.556 -0.050 0.000 0.338 140 H C -0.192 175.347 175.328 0.351 0.000 1.133 140 H CA -0.313 55.966 56.048 0.385 0.000 1.216 140 H CB 0.895 30.847 29.762 0.317 0.000 1.497 140 H HN 0.905 nan 8.280 nan 0.000 0.500 141 Y N 0.826 121.301 120.300 0.291 0.000 2.467 141 Y HA 0.202 4.722 4.550 -0.050 0.000 0.250 141 Y C -0.297 175.713 175.900 0.183 0.000 1.155 141 Y CA -0.825 57.370 58.100 0.157 0.000 1.249 141 Y CB -0.049 38.505 38.460 0.157 0.000 1.146 141 Y HN 0.680 nan 8.280 nan 0.000 0.524 142 D N 1.704 122.040 120.400 -0.106 0.000 2.377 142 D HA 0.263 4.873 4.640 -0.050 0.000 0.245 142 D C -0.293 176.143 176.300 0.228 0.000 1.196 142 D CA -0.013 53.969 54.000 -0.030 0.000 0.962 142 D CB 1.785 42.574 40.800 -0.019 0.000 1.127 142 D HN 0.276 nan 8.370 nan 0.000 0.471 143 S N -0.985 114.844 115.700 0.214 0.000 2.513 143 S HA 0.350 4.790 4.470 -0.050 0.000 0.299 143 S C -0.228 174.557 174.600 0.308 0.000 1.087 143 S CA -1.151 57.242 58.200 0.323 0.000 1.012 143 S CB 2.026 65.386 63.200 0.266 0.000 1.044 143 S HN 0.569 nan 8.310 nan 0.000 0.485 144 K N 1.591 122.167 120.400 0.294 0.000 2.484 144 K HA 0.015 4.305 4.320 -0.050 0.000 0.280 144 K C -0.784 175.674 176.600 -0.235 0.000 1.013 144 K CA -0.287 55.891 56.287 -0.183 0.000 1.029 144 K CB 0.095 32.181 32.500 -0.689 0.000 0.902 144 K HN 0.714 nan 8.250 nan 0.000 0.481 145 Y N 5.097 125.137 120.300 -0.434 0.000 2.465 145 Y HA 0.221 4.741 4.550 -0.049 0.000 0.331 145 Y C -1.326 174.202 175.900 -0.620 0.000 1.102 145 Y CA 0.206 58.051 58.100 -0.425 0.000 1.358 145 Y CB 0.235 38.409 38.460 -0.477 0.000 1.213 145 Y HN 0.434 nan 8.280 nan 0.000 0.525 146 F N 3.463 122.661 119.950 -1.254 0.000 2.596 146 F HA 0.304 4.801 4.527 -0.050 0.000 0.311 146 F C -0.213 175.050 175.800 -0.896 0.000 1.116 146 F CA -0.991 56.454 58.000 -0.926 0.000 0.957 146 F CB 1.608 40.341 39.000 -0.446 0.000 1.250 146 F HN 0.510 nan 8.300 nan 0.000 0.444 147 S N 1.572 117.032 115.700 -0.401 0.000 2.585 147 S HA 0.295 4.735 4.470 -0.050 0.000 0.273 147 S C -0.311 174.391 174.600 0.169 0.000 1.339 147 S CA -0.633 57.504 58.200 -0.105 0.000 1.028 147 S CB 0.283 63.506 63.200 0.038 0.000 0.906 147 S HN 0.499 nan 8.310 nan 0.000 0.528 148 H N 0.521 119.639 119.070 0.080 0.000 3.001 148 H HA 0.198 4.724 4.556 -0.050 0.000 0.334 148 H C -0.812 174.622 175.328 0.178 0.000 1.034 148 H CA -0.243 55.876 56.048 0.117 0.000 1.420 148 H CB -0.029 29.784 29.762 0.085 0.000 1.405 148 H HN 0.800 nan 8.280 nan 0.000 0.593 149 W N 3.899 125.253 121.300 0.089 0.000 2.463 149 W HA 0.264 4.895 4.660 -0.048 0.000 0.316 149 W C -0.406 176.120 176.519 0.011 0.000 1.004 149 W CA -0.794 56.569 57.345 0.028 0.000 1.309 149 W CB 0.181 29.628 29.460 -0.023 0.000 1.288 149 W HN 0.816 nan 8.180 nan 0.000 0.423 150 N N 5.762 124.134 118.700 -0.546 0.000 2.740 150 N HA -0.330 4.381 4.740 -0.050 0.000 0.248 150 N C -0.025 175.340 175.510 -0.241 0.000 1.062 150 N CA 0.805 53.527 53.050 -0.547 0.000 0.704 150 N CB -0.915 36.979 38.487 -0.988 0.000 0.968 150 N HN 0.684 nan 8.380 nan 0.000 0.547 151 N N -1.805 116.831 118.700 -0.106 0.000 2.753 151 N HA -0.192 4.518 4.740 -0.050 0.000 0.251 151 N C -0.580 174.892 175.510 -0.063 0.000 1.097 151 N CA 1.303 54.319 53.050 -0.056 0.000 0.786 151 N CB -0.619 37.830 38.487 -0.063 0.000 1.137 151 N HN 0.585 nan 8.380 nan 0.000 0.566 152 R N 0.318 120.812 120.500 -0.010 0.000 2.474 152 R HA 0.634 4.944 4.340 -0.050 0.000 0.295 152 R C -0.085 176.199 176.300 -0.026 0.000 0.980 152 R CA -0.611 55.501 56.100 0.020 0.000 0.934 152 R CB 1.781 32.172 30.300 0.150 0.000 1.101 152 R HN -0.153 nan 8.270 nan 0.000 0.469 153 V N 3.412 123.278 119.914 -0.080 0.000 2.555 153 V HA 0.264 4.354 4.120 -0.050 0.000 0.302 153 V C -0.601 175.533 176.094 0.066 0.000 1.038 153 V CA -0.841 61.405 62.300 -0.090 0.000 0.887 153 V CB 1.603 33.292 31.823 -0.224 0.000 0.991 153 V HN 0.558 nan 8.190 nan 0.000 0.434 154 F N 5.543 125.509 119.950 0.026 0.000 2.471 154 F HA 0.401 4.898 4.527 -0.051 0.000 0.365 154 F C 0.906 176.751 175.800 0.076 0.000 1.095 154 F CA -0.133 57.893 58.000 0.043 0.000 1.174 154 F CB 1.300 40.400 39.000 0.168 0.000 1.105 154 F HN 0.331 nan 8.300 nan 0.000 0.535 155 V N 3.476 123.049 119.914 -0.568 0.000 3.528 155 V HA 0.386 4.477 4.120 -0.050 0.000 0.294 155 V C 0.995 176.723 176.094 -0.610 0.000 1.404 155 V CA 0.150 62.191 62.300 -0.433 0.000 1.065 155 V CB -0.376 31.315 31.823 -0.220 0.000 0.904 155 V HN 1.220 nan 8.190 nan 0.000 0.435 156 G N 1.355 109.391 108.800 -1.274 0.000 2.357 156 G HA2 -0.164 3.767 3.960 -0.050 0.000 0.282 156 G HA3 -0.164 3.767 3.960 -0.050 0.000 0.282 156 G C 1.031 175.772 174.900 -0.266 0.000 0.910 156 G CA 0.781 45.470 45.100 -0.685 0.000 1.267 156 G HN 1.427 nan 8.290 nan 0.000 0.476 157 A N 0.883 123.563 122.820 -0.234 0.000 1.883 157 A HA -0.018 4.272 4.320 -0.050 0.000 0.217 157 A C 2.672 180.201 177.584 -0.090 0.000 1.186 157 A CA 2.807 54.753 52.037 -0.152 0.000 0.624 157 A CB -0.662 18.265 19.000 -0.122 0.000 0.822 157 A HN 1.674 nan 8.150 nan 0.000 0.444 158 T N -3.710 110.827 114.554 -0.028 0.000 3.081 158 T HA 0.093 4.414 4.350 -0.050 0.000 0.255 158 T C 0.285 175.013 174.700 0.046 0.000 1.113 158 T CA 0.982 63.091 62.100 0.016 0.000 1.082 158 T CB 0.001 68.904 68.868 0.057 0.000 0.939 158 T HN 0.272 nan 8.240 nan 0.000 0.506 159 D N 0.791 121.231 120.400 0.066 0.000 2.441 159 D HA 0.383 4.993 4.640 -0.050 0.000 0.287 159 D C -0.766 175.586 176.300 0.088 0.000 1.198 159 D CA -0.501 53.596 54.000 0.162 0.000 0.894 159 D CB 0.471 41.468 40.800 0.328 0.000 1.070 159 D HN 0.068 nan 8.370 nan 0.000 0.499 160 S N 0.946 116.528 115.700 -0.197 0.000 2.617 160 S HA 0.377 4.818 4.470 -0.050 0.000 0.237 160 S C 1.236 175.771 174.600 -0.110 0.000 1.142 160 S CA -0.058 58.040 58.200 -0.171 0.000 1.167 160 S CB 0.942 63.963 63.200 -0.299 0.000 1.068 160 S HN 0.471 nan 8.310 nan 0.000 0.470 161 A N 0.816 123.582 122.820 -0.090 0.000 1.902 161 A HA -0.030 4.260 4.320 -0.050 0.000 0.217 161 A C 2.027 179.562 177.584 -0.083 0.000 1.181 161 A CA 1.657 53.646 52.037 -0.080 0.000 0.623 161 A CB -0.633 18.293 19.000 -0.124 0.000 0.818 161 A HN 0.442 nan 8.150 nan 0.000 0.443 162 V N 0.296 120.151 119.914 -0.098 0.000 2.295 162 V HA -0.147 3.944 4.120 -0.050 0.000 0.246 162 V C -0.132 175.943 176.094 -0.032 0.000 1.049 162 V CA 2.473 64.716 62.300 -0.096 0.000 1.024 162 V CB -1.320 30.452 31.823 -0.085 0.000 0.648 162 V HN 0.349 nan 8.190 nan 0.000 0.447 163 P HA -0.121 nan 4.420 nan 0.000 0.215 163 P C 1.862 179.178 177.300 0.026 0.000 1.153 163 P CA 1.597 64.703 63.100 0.011 0.000 0.853 163 P CB -0.150 31.562 31.700 0.020 0.000 0.788 164 C N -0.579 118.760 119.300 0.064 0.000 2.413 164 C HA -0.119 4.311 4.460 -0.050 0.000 0.277 164 C C 2.883 177.956 174.990 0.139 0.000 1.228 164 C CA 1.450 60.584 59.018 0.192 0.000 1.731 164 C CB -1.793 26.070 27.740 0.205 0.000 2.042 164 C HN 0.227 nan 8.230 nan 0.000 0.468 165 A N 0.005 122.852 122.820 0.046 0.000 1.940 165 A HA -0.218 4.073 4.320 -0.050 0.000 0.219 165 A C 2.120 179.719 177.584 0.025 0.000 1.176 165 A CA 2.027 54.074 52.037 0.016 0.000 0.631 165 A CB -0.600 18.366 19.000 -0.057 0.000 0.814 165 A HN 0.652 nan 8.150 nan 0.000 0.446 166 M N -1.472 118.141 119.600 0.022 0.000 2.159 166 M HA -0.149 4.301 4.480 -0.050 0.000 0.263 166 M C 2.361 178.677 176.300 0.027 0.000 1.063 166 M CA 1.719 57.036 55.300 0.029 0.000 1.110 166 M CB -0.421 32.193 32.600 0.023 0.000 1.374 166 M HN 0.422 nan 8.290 nan 0.000 0.411 167 M N -0.145 119.469 119.600 0.023 0.000 2.175 167 M HA -0.158 4.292 4.480 -0.050 0.000 0.264 167 M C 2.040 178.352 176.300 0.021 0.000 1.063 167 M CA 1.422 56.722 55.300 -0.000 0.000 1.119 167 M CB -0.298 32.251 32.600 -0.085 0.000 1.377 167 M HN 0.266 nan 8.290 nan 0.000 0.415 168 L N -0.481 120.767 121.223 0.042 0.000 2.056 168 L HA -0.188 4.122 4.340 -0.050 0.000 0.207 168 L C 2.505 179.365 176.870 -0.017 0.000 1.078 168 L CA 1.106 55.927 54.840 -0.031 0.000 0.749 168 L CB -0.726 41.290 42.059 -0.072 0.000 0.901 168 L HN 0.260 nan 8.230 nan 0.000 0.433 169 E N 0.997 121.207 120.200 0.016 0.000 2.110 169 E HA -0.243 4.077 4.350 -0.050 0.000 0.193 169 E C 2.103 178.732 176.600 0.049 0.000 0.988 169 E CA 1.267 57.688 56.400 0.036 0.000 0.804 169 E CB -0.300 29.432 29.700 0.053 0.000 0.745 169 E HN 0.425 nan 8.360 nan 0.000 0.458 170 L N -0.429 120.825 121.223 0.050 0.000 2.056 170 L HA -0.042 4.269 4.340 -0.050 0.000 0.207 170 L C 2.298 179.228 176.870 0.100 0.000 1.078 170 L CA 1.649 56.533 54.840 0.073 0.000 0.749 170 L CB -0.530 41.571 42.059 0.070 0.000 0.901 170 L HN 0.229 nan 8.230 nan 0.000 0.433 171 A N 0.093 122.962 122.820 0.082 0.000 1.908 171 A HA -0.271 4.019 4.320 -0.050 0.000 0.218 171 A C 2.479 180.148 177.584 0.141 0.000 1.181 171 A CA 1.941 54.066 52.037 0.147 0.000 0.627 171 A CB -0.712 18.236 19.000 -0.086 0.000 0.818 171 A HN 0.541 nan 8.150 nan 0.000 0.445 172 R N -0.455 120.085 120.500 0.066 0.000 2.061 172 R HA -0.089 4.221 4.340 -0.050 0.000 0.230 172 R C 2.375 178.722 176.300 0.077 0.000 1.140 172 R CA 1.512 57.650 56.100 0.064 0.000 0.940 172 R CB -0.515 29.805 30.300 0.033 0.000 0.839 172 R HN 0.414 nan 8.270 nan 0.000 0.429 173 A N 0.977 123.840 122.820 0.073 0.000 1.978 173 A HA -0.111 4.179 4.320 -0.050 0.000 0.220 173 A C 1.952 179.583 177.584 0.077 0.000 1.170 173 A CA 1.285 53.364 52.037 0.070 0.000 0.636 173 A CB -0.314 18.728 19.000 0.069 0.000 0.810 173 A HN 0.396 nan 8.150 nan 0.000 0.448 174 L N -0.913 120.368 121.223 0.097 0.000 2.700 174 L HA 0.093 4.403 4.340 -0.050 0.000 0.234 174 L C 1.479 178.410 176.870 0.101 0.000 1.156 174 L CA 0.106 55.003 54.840 0.095 0.000 0.946 174 L CB -0.110 42.013 42.059 0.106 0.000 1.216 174 L HN 0.228 nan 8.230 nan 0.000 0.493 175 D N 1.624 122.092 120.400 0.114 0.000 2.133 175 D HA -0.282 4.329 4.640 -0.050 0.000 0.192 175 D C 2.139 178.481 176.300 0.070 0.000 1.001 175 D CA 1.629 55.701 54.000 0.120 0.000 0.844 175 D CB 0.263 41.133 40.800 0.117 0.000 0.944 175 D HN 0.194 nan 8.370 nan 0.000 0.447 176 K N 0.085 120.517 120.400 0.053 0.000 2.057 176 K HA -0.163 4.127 4.320 -0.050 0.000 0.207 176 K C 2.040 178.653 176.600 0.022 0.000 1.049 176 K CA 1.236 57.543 56.287 0.033 0.000 0.931 176 K CB 0.044 32.562 32.500 0.030 0.000 0.714 176 K HN 0.030 nan 8.250 nan 0.000 0.440 177 K N 0.488 120.905 120.400 0.029 0.000 2.097 177 K HA -0.056 4.234 4.320 -0.050 0.000 0.205 177 K C 2.042 178.644 176.600 0.003 0.000 1.050 177 K CA 1.127 57.426 56.287 0.020 0.000 0.938 177 K CB -0.031 32.487 32.500 0.031 0.000 0.718 177 K HN 0.147 nan 8.250 nan 0.000 0.442 178 L N 0.703 121.928 121.223 0.004 0.000 2.217 178 L HA -0.114 4.196 4.340 -0.050 0.000 0.211 178 L C 2.200 179.012 176.870 -0.098 0.000 1.107 178 L CA 0.176 54.985 54.840 -0.051 0.000 0.783 178 L CB -0.310 41.724 42.059 -0.042 0.000 0.919 178 L HN 0.165 nan 8.230 nan 0.000 0.442 179 L N 0.204 121.393 121.223 -0.056 0.000 2.131 179 L HA -0.187 4.124 4.340 -0.050 0.000 0.210 179 L C 2.689 179.524 176.870 -0.059 0.000 1.092 179 L CA 2.027 56.831 54.840 -0.060 0.000 0.759 179 L CB -0.593 41.453 42.059 -0.021 0.000 0.903 179 L HN 0.333 nan 8.230 nan 0.000 0.435 180 S N -1.491 114.183 115.700 -0.043 0.000 2.547 180 S HA -0.103 4.337 4.470 -0.050 0.000 0.235 180 S C 1.744 176.313 174.600 -0.052 0.000 0.980 180 S CA 0.926 59.104 58.200 -0.037 0.000 0.941 180 S CB -0.774 62.414 63.200 -0.020 0.000 0.763 180 S HN 0.545 nan 8.310 nan 0.000 0.532 181 L N 0.347 121.524 121.223 -0.078 0.000 2.558 181 L HA 0.259 4.570 4.340 -0.050 0.000 0.225 181 L C 1.512 178.324 176.870 -0.097 0.000 1.128 181 L CA 0.056 54.840 54.840 -0.092 0.000 0.868 181 L CB -0.263 41.722 42.059 -0.123 0.000 1.006 181 L HN 0.275 nan 8.230 nan 0.000 0.454 190 D N 2.318 122.646 120.400 -0.120 0.000 2.934 190 D HA 0.223 4.834 4.640 -0.050 0.000 0.237 190 D C -0.746 175.425 176.300 -0.214 0.000 1.158 190 D CA 0.015 53.915 54.000 -0.167 0.000 0.971 190 D CB -0.114 40.569 40.800 -0.195 0.000 1.123 190 D HN 0.194 nan 8.370 nan 0.000 0.467 191 L N 0.556 121.652 121.223 -0.211 0.000 2.356 191 L HA 0.601 4.912 4.340 -0.050 0.000 0.277 191 L C -0.569 176.149 176.870 -0.253 0.000 0.996 191 L CA -0.174 54.517 54.840 -0.248 0.000 0.822 191 L CB 1.791 43.714 42.059 -0.225 0.000 1.256 191 L HN -0.006 nan 8.230 nan 0.000 0.413 192 S N 3.449 118.928 115.700 -0.368 0.000 2.911 192 S HA 0.774 5.214 4.470 -0.050 0.000 0.319 192 S C -1.673 172.895 174.600 -0.053 0.000 1.154 192 S CA -0.546 57.516 58.200 -0.231 0.000 0.857 192 S CB 0.995 64.056 63.200 -0.231 0.000 1.279 192 S HN 0.704 nan 8.310 nan 0.000 0.593 193 L N 2.064 123.324 121.223 0.062 0.000 2.346 193 L HA 0.713 5.024 4.340 -0.050 0.000 0.274 193 L C -0.723 176.273 176.870 0.210 0.000 1.007 193 L CA -0.005 54.908 54.840 0.122 0.000 0.818 193 L CB 1.668 43.765 42.059 0.062 0.000 1.284 193 L HN 0.771 nan 8.230 nan 0.000 0.424 194 Q N 3.691 123.590 119.800 0.166 0.000 2.345 194 Q HA 0.640 4.950 4.340 -0.050 0.000 0.275 194 Q C -2.153 173.872 176.000 0.042 0.000 1.063 194 Q CA -0.685 55.185 55.803 0.112 0.000 0.819 194 Q CB 2.003 30.675 28.738 -0.109 0.000 1.356 194 Q HN 0.733 nan 8.270 nan 0.000 0.418 195 L N 4.387 125.621 121.223 0.018 0.000 2.346 195 L HA 0.637 4.947 4.340 -0.050 0.000 0.276 195 L C -0.739 175.937 176.870 -0.324 0.000 1.006 195 L CA -0.804 53.903 54.840 -0.221 0.000 0.817 195 L CB 1.844 43.734 42.059 -0.281 0.000 1.272 195 L HN 0.585 nan 8.230 nan 0.000 0.421 196 I N 2.366 122.611 120.570 -0.543 0.000 2.498 196 I HA 0.376 4.516 4.170 -0.050 0.000 0.290 196 I C -1.138 174.509 176.117 -0.784 0.000 1.032 196 I CA -0.276 60.677 61.300 -0.579 0.000 1.073 196 I CB 1.997 39.549 38.000 -0.747 0.000 1.251 196 I HN 0.348 nan 8.210 nan 0.000 0.426 197 F N 5.780 125.555 119.950 -0.293 0.000 2.347 197 F HA 0.459 4.957 4.527 -0.049 0.000 0.366 197 F C -0.194 175.688 175.800 0.136 0.000 1.107 197 F CA -0.558 57.412 58.000 -0.050 0.000 1.058 197 F CB 0.651 39.619 39.000 -0.054 0.000 1.236 197 F HN 0.172 nan 8.300 nan 0.000 0.456 198 F N 1.563 121.786 119.950 0.455 0.000 2.418 198 F HA 0.241 4.738 4.527 -0.050 0.000 0.341 198 F C 0.646 176.678 175.800 0.385 0.000 1.120 198 F CA -0.375 57.874 58.000 0.415 0.000 1.232 198 F CB 0.473 39.660 39.000 0.312 0.000 1.175 198 F HN 0.344 nan 8.300 nan 0.000 0.569 199 D N 0.259 120.986 120.400 0.544 0.000 2.268 199 D HA 0.406 5.017 4.640 -0.050 0.000 0.249 199 D C 0.688 177.200 176.300 0.354 0.000 1.008 199 D CA 0.102 54.238 54.000 0.227 0.000 0.939 199 D CB 1.581 42.585 40.800 0.340 0.000 1.170 199 D HN 0.733 nan 8.370 nan 0.000 0.468 200 G N 2.045 111.030 108.800 0.307 0.000 2.305 200 G HA2 -0.305 3.625 3.960 -0.050 0.000 0.287 200 G HA3 -0.305 3.625 3.960 -0.050 0.000 0.287 200 G C 0.893 175.936 174.900 0.238 0.000 1.036 200 G CA 0.834 46.149 45.100 0.358 0.000 0.887 200 G HN 0.591 nan 8.290 nan 0.000 0.505 201 E N -0.074 120.172 120.200 0.076 0.000 2.106 201 E HA -0.077 4.243 4.350 -0.050 0.000 0.192 201 E C 0.991 177.549 176.600 -0.070 0.000 0.984 201 E CA 0.796 57.155 56.400 -0.068 0.000 0.806 201 E CB 0.059 29.551 29.700 -0.347 0.000 0.750 201 E HN 0.690 nan 8.360 nan 0.000 0.458 202 E N 0.518 120.651 120.200 -0.112 0.000 2.373 202 E HA 0.294 4.614 4.350 -0.050 0.000 0.263 202 E C -0.378 176.189 176.600 -0.055 0.000 1.073 202 E CA -0.106 56.242 56.400 -0.086 0.000 0.894 202 E CB 1.133 30.735 29.700 -0.163 0.000 1.008 202 E HN 0.188 nan 8.360 nan 0.000 0.420 203 A N 2.056 124.869 122.820 -0.011 0.000 2.407 203 A HA 0.192 4.483 4.320 -0.050 0.000 0.248 203 A C 0.437 177.970 177.584 -0.085 0.000 1.082 203 A CA -0.234 51.822 52.037 0.030 0.000 0.785 203 A CB -0.012 19.039 19.000 0.085 0.000 1.020 203 A HN 0.624 nan 8.150 nan 0.000 0.489 204 F N 0.932 120.954 119.950 0.119 0.000 2.259 204 F HA -0.004 4.494 4.527 -0.049 0.000 0.298 204 F C 1.353 177.158 175.800 0.008 0.000 1.088 204 F CA 1.232 59.287 58.000 0.093 0.000 1.358 204 F CB -0.145 38.957 39.000 0.169 0.000 1.040 204 F HN 0.428 nan 8.300 nan 0.000 0.505 205 L N -2.260 119.028 121.223 0.109 0.000 2.615 205 L HA 0.241 4.551 4.340 -0.050 0.000 0.206 205 L C 0.271 177.062 176.870 -0.131 0.000 1.581 205 L CA -0.723 54.104 54.840 -0.023 0.000 3.015 205 L CB -0.369 41.694 42.059 0.008 0.000 2.814 205 L HN -0.190 nan 8.230 nan 0.000 0.914 206 H N -1.449 117.659 119.070 0.063 0.000 2.567 206 H HA 0.098 4.625 4.556 -0.049 0.000 0.345 206 H C -1.273 174.158 175.328 0.170 0.000 1.169 206 H CA -0.985 55.139 56.048 0.128 0.000 1.227 206 H CB 1.365 31.219 29.762 0.154 0.000 1.607 206 H HN 0.341 nan 8.280 nan 0.000 0.534 207 W N 2.857 124.301 121.300 0.239 0.000 2.314 207 W HA 0.123 4.756 4.660 -0.045 0.000 0.339 207 W C -0.237 176.342 176.519 0.100 0.000 1.293 207 W CA 0.683 58.117 57.345 0.148 0.000 1.288 207 W CB 0.311 29.874 29.460 0.171 0.000 1.186 207 W HN 0.466 nan 8.180 nan 0.000 0.566 208 S N 4.388 119.415 115.700 -1.123 0.000 2.550 208 S HA 0.463 4.904 4.470 -0.050 0.000 0.270 208 S C -2.229 171.460 174.600 -1.519 0.000 1.145 208 S CA -1.374 56.046 58.200 -1.300 0.000 0.852 208 S CB 2.080 64.986 63.200 -0.491 0.000 1.119 208 S HN 0.285 nan 8.310 nan 0.000 0.465 209 P HA -0.160 nan 4.420 nan 0.000 0.216 209 P C 0.885 177.913 177.300 -0.452 0.000 1.154 209 P CA 1.720 64.465 63.100 -0.592 0.000 0.865 209 P CB 0.002 31.522 31.700 -0.301 0.000 0.789 210 Q N -1.855 117.707 119.800 -0.396 0.000 2.398 210 Q HA 0.044 4.354 4.340 -0.050 0.000 0.204 210 Q C 0.496 176.282 176.000 -0.357 0.000 0.932 210 Q CA 0.684 56.306 55.803 -0.303 0.000 0.916 210 Q CB -0.383 28.251 28.738 -0.173 0.000 1.024 210 Q HN 0.182 nan 8.270 nan 0.000 0.504 211 D N 0.944 121.120 120.400 -0.373 0.000 2.485 211 D HA 0.353 4.963 4.640 -0.050 0.000 0.256 211 D C -1.074 175.029 176.300 -0.328 0.000 1.141 211 D CA -0.233 53.637 54.000 -0.217 0.000 0.942 211 D CB -0.062 40.723 40.800 -0.025 0.000 1.003 211 D HN 0.112 nan 8.370 nan 0.000 0.507 212 S N 1.079 116.411 115.700 -0.614 0.000 2.719 212 S HA 0.130 4.570 4.470 -0.050 0.000 0.272 212 S C -0.267 174.069 174.600 -0.440 0.000 0.964 212 S CA -0.874 57.125 58.200 -0.335 0.000 0.944 212 S CB -0.342 62.789 63.200 -0.116 0.000 1.199 212 S HN 0.431 nan 8.310 nan 0.000 0.461 213 L N 0.366 121.492 121.223 -0.162 0.000 3.742 213 L HA -0.276 4.034 4.340 -0.050 0.000 0.431 213 L C 0.870 177.628 176.870 -0.187 0.000 1.220 213 L CA 0.705 55.456 54.840 -0.149 0.000 0.863 213 L CB -2.351 39.623 42.059 -0.143 0.000 1.751 213 L HN 0.809 nan 8.230 nan 0.000 0.922 214 Y N 0.347 120.569 120.300 -0.130 0.000 2.133 214 Y HA -0.140 4.381 4.550 -0.049 0.000 0.287 214 Y C 2.459 178.341 175.900 -0.030 0.000 1.134 214 Y CA 1.964 59.939 58.100 -0.208 0.000 1.133 214 Y CB -0.379 37.649 38.460 -0.720 0.000 0.987 214 Y HN 0.385 nan 8.280 nan 0.000 0.502 215 G N -0.732 108.245 108.800 0.294 0.000 2.418 215 G HA2 -0.262 3.668 3.960 -0.050 0.000 0.217 215 G HA3 -0.262 3.668 3.960 -0.050 0.000 0.217 215 G C 1.818 176.880 174.900 0.271 0.000 1.158 215 G CA 1.319 46.691 45.100 0.452 0.000 0.771 215 G HN 0.480 nan 8.290 nan 0.000 0.545 216 S N 0.327 116.023 115.700 -0.007 0.000 2.395 216 S HA 0.037 4.478 4.470 -0.050 0.000 0.225 216 S C 2.213 176.693 174.600 -0.200 0.000 1.027 216 S CA 0.680 58.755 58.200 -0.209 0.000 0.965 216 S CB -0.241 62.534 63.200 -0.708 0.000 0.812 216 S HN 0.388 nan 8.310 nan 0.000 0.482 217 R N 0.185 120.565 120.500 -0.200 0.000 2.092 217 R HA -0.066 4.244 4.340 -0.050 0.000 0.231 217 R C 2.444 178.595 176.300 -0.249 0.000 1.119 217 R CA 1.584 57.538 56.100 -0.243 0.000 0.970 217 R CB -0.509 29.669 30.300 -0.203 0.000 0.864 217 R HN 0.692 nan 8.270 nan 0.000 0.440 218 H N 0.549 119.417 119.070 -0.337 0.000 2.326 218 H HA -0.090 4.436 4.556 -0.050 0.000 0.301 218 H C 1.880 177.007 175.328 -0.336 0.000 1.081 218 H CA 1.418 57.172 56.048 -0.490 0.000 1.334 218 H CB -0.100 28.946 29.762 -1.193 0.000 1.385 218 H HN 0.038 nan 8.280 nan 0.000 0.504 219 L N 0.537 121.643 121.223 -0.195 0.000 2.083 219 L HA 0.009 4.319 4.340 -0.050 0.000 0.209 219 L C 2.488 179.258 176.870 -0.167 0.000 1.083 219 L CA 1.841 56.650 54.840 -0.051 0.000 0.752 219 L CB -1.322 40.981 42.059 0.407 0.000 0.899 219 L HN 0.463 nan 8.230 nan 0.000 0.433 220 A N -0.507 122.051 122.820 -0.437 0.000 1.865 220 A HA -0.183 4.107 4.320 -0.050 0.000 0.217 220 A C 2.449 179.770 177.584 -0.440 0.000 1.191 220 A CA 2.105 53.640 52.037 -0.837 0.000 0.623 220 A CB -1.237 17.027 19.000 -1.228 0.000 0.826 220 A HN 0.534 nan 8.150 nan 0.000 0.444 221 A N -0.582 122.005 122.820 -0.388 0.000 1.933 221 A HA -0.148 4.142 4.320 -0.050 0.000 0.218 221 A C 2.132 179.560 177.584 -0.259 0.000 1.175 221 A CA 2.007 53.870 52.037 -0.290 0.000 0.628 221 A CB -0.419 18.418 19.000 -0.273 0.000 0.814 221 A HN 0.587 nan 8.150 nan 0.000 0.444 222 K N -0.836 119.361 120.400 -0.338 0.000 2.025 222 K HA -0.045 4.245 4.320 -0.050 0.000 0.207 222 K C 2.020 178.537 176.600 -0.138 0.000 1.049 222 K CA 1.601 57.728 56.287 -0.266 0.000 0.933 222 K CB -0.235 32.046 32.500 -0.365 0.000 0.714 222 K HN 0.471 nan 8.250 nan 0.000 0.438 223 M N 0.068 119.606 119.600 -0.103 0.000 2.296 223 M HA -0.064 4.386 4.480 -0.050 0.000 0.265 223 M C 2.125 178.400 176.300 -0.041 0.000 1.064 223 M CA 1.268 56.550 55.300 -0.031 0.000 1.109 223 M CB -0.004 32.633 32.600 0.060 0.000 1.396 223 M HN 0.257 nan 8.290 nan 0.000 0.430 224 A N -0.120 122.652 122.820 -0.079 0.000 2.066 224 A HA -0.071 4.220 4.320 -0.050 0.000 0.218 224 A C 1.957 179.498 177.584 -0.070 0.000 1.157 224 A CA 1.640 53.638 52.037 -0.066 0.000 0.670 224 A CB -0.470 18.475 19.000 -0.091 0.000 0.804 224 A HN 0.535 nan 8.150 nan 0.000 0.453 225 S N -1.557 114.098 115.700 -0.075 0.000 2.601 225 S HA 0.253 4.694 4.470 -0.050 0.000 0.244 225 S C 0.029 174.605 174.600 -0.040 0.000 1.001 225 S CA -0.188 57.977 58.200 -0.059 0.000 0.984 225 S CB -0.087 63.075 63.200 -0.063 0.000 0.842 225 S HN 0.134 nan 8.310 nan 0.000 0.474 226 T N 4.911 119.447 114.554 -0.031 0.000 2.788 226 T HA 0.471 4.792 4.350 -0.050 0.000 0.296 226 T C -2.917 171.800 174.700 0.029 0.000 1.009 226 T CA -1.498 60.603 62.100 0.002 0.000 0.949 226 T CB 1.379 70.252 68.868 0.008 0.000 0.946 226 T HN 0.077 nan 8.240 nan 0.000 0.453 227 P HA 0.215 nan 4.420 nan 0.000 0.266 227 P C -0.750 176.638 177.300 0.147 0.000 1.195 227 P CA 0.093 63.228 63.100 0.059 0.000 0.768 227 P CB 0.343 32.066 31.700 0.038 0.000 0.838 228 H N 2.163 121.268 119.070 0.059 0.000 3.086 228 H HA 0.370 4.896 4.556 -0.049 0.000 0.353 228 H C -2.836 172.598 175.328 0.176 0.000 1.134 228 H CA -1.830 54.274 56.048 0.092 0.000 1.248 228 H CB 1.609 31.436 29.762 0.108 0.000 1.878 228 H HN 0.197 nan 8.280 nan 0.000 0.527 229 P HA 0.173 nan 4.420 nan 0.000 0.274 229 P C -2.591 174.550 177.300 -0.266 0.000 1.260 229 P CA -1.499 61.082 63.100 -0.865 0.000 0.793 229 P CB -0.252 31.038 31.700 -0.684 0.000 1.048 230 P HA -0.027 nan 4.420 nan 0.000 0.261 230 P C 1.050 178.324 177.300 -0.043 0.000 1.165 230 P CA 1.912 64.985 63.100 -0.045 0.000 0.759 230 P CB -0.545 31.138 31.700 -0.029 0.000 0.772 231 G N 1.844 110.637 108.800 -0.011 0.000 2.195 231 G HA2 -0.197 3.734 3.960 -0.050 0.000 0.246 231 G HA3 -0.197 3.734 3.960 -0.050 0.000 0.246 231 G C 0.486 175.391 174.900 0.008 0.000 0.984 231 G CA -0.035 45.062 45.100 -0.005 0.000 0.633 231 G HN 0.852 nan 8.290 nan 0.000 0.525 232 A N -0.055 122.773 122.820 0.014 0.000 2.483 232 A HA 0.641 4.931 4.320 -0.050 0.000 0.238 232 A C 1.340 178.953 177.584 0.047 0.000 1.070 232 A CA 1.264 53.331 52.037 0.050 0.000 0.770 232 A CB 0.176 19.232 19.000 0.094 0.000 1.008 232 A HN 0.502 nan 8.150 nan 0.000 0.497 233 R N 1.370 121.904 120.500 0.056 0.000 2.090 233 R HA 0.069 4.379 4.340 -0.050 0.000 0.219 233 R C 1.474 177.797 176.300 0.039 0.000 1.100 233 R CA 1.192 57.318 56.100 0.042 0.000 0.991 233 R CB 0.202 30.528 30.300 0.042 0.000 0.893 233 R HN 0.790 nan 8.270 nan 0.000 0.443 234 G N 0.127 108.960 108.800 0.054 0.000 3.815 234 G HA2 0.041 3.972 3.960 -0.050 0.000 0.265 234 G HA3 0.041 3.972 3.960 -0.050 0.000 0.265 234 G C -0.214 174.707 174.900 0.035 0.000 1.026 234 G CA -0.164 44.962 45.100 0.044 0.000 0.868 234 G HN 0.244 nan 8.290 nan 0.000 0.476 235 T N -0.734 113.839 114.554 0.031 0.000 2.855 235 T HA 0.697 5.018 4.350 -0.050 0.000 0.281 235 T C 0.153 174.750 174.700 -0.173 0.000 1.007 235 T CA -0.218 61.837 62.100 -0.074 0.000 1.009 235 T CB 2.122 71.120 68.868 0.217 0.000 0.983 235 T HN 0.372 nan 8.240 nan 0.000 0.455 236 S N 1.823 117.177 115.700 -0.576 0.000 2.766 236 S HA 0.339 4.780 4.470 -0.050 0.000 0.307 236 S C 1.106 175.718 174.600 0.021 0.000 1.121 236 S CA -0.968 57.094 58.200 -0.230 0.000 0.980 236 S CB 1.334 64.348 63.200 -0.310 0.000 1.159 236 S HN 0.752 nan 8.310 nan 0.000 0.546 237 Q N -0.239 119.590 119.800 0.050 0.000 2.170 237 Q HA -0.016 4.294 4.340 -0.050 0.000 0.203 237 Q C 1.828 177.874 176.000 0.076 0.000 0.976 237 Q CA 1.288 57.084 55.803 -0.012 0.000 0.858 237 Q CB -0.589 28.101 28.738 -0.080 0.000 0.907 237 Q HN 0.632 nan 8.270 nan 0.000 0.433 238 L N -0.384 120.908 121.223 0.114 0.000 2.093 238 L HA -0.188 4.122 4.340 -0.050 0.000 0.208 238 L C 2.036 179.084 176.870 0.297 0.000 1.085 238 L CA 1.262 56.226 54.840 0.207 0.000 0.755 238 L CB -0.632 41.547 42.059 0.198 0.000 0.904 238 L HN 0.418 nan 8.230 nan 0.000 0.435 239 H N -0.952 118.182 119.070 0.106 0.000 2.489 239 H HA -0.083 4.443 4.556 -0.049 0.000 0.293 239 H C 2.154 177.601 175.328 0.199 0.000 1.066 239 H CA 0.497 56.573 56.048 0.047 0.000 1.305 239 H CB 0.036 29.744 29.762 -0.091 0.000 1.386 239 H HN 0.408 nan 8.280 nan 0.000 0.551 240 G N 0.405 109.503 108.800 0.496 0.000 2.712 240 G HA2 -0.034 3.896 3.960 -0.050 0.000 0.212 240 G HA3 -0.034 3.896 3.960 -0.050 0.000 0.212 240 G C 0.674 175.756 174.900 0.305 0.000 1.142 240 G CA -0.260 45.168 45.100 0.547 0.000 0.789 240 G HN 0.178 nan 8.290 nan 0.000 0.535 241 M N 1.561 121.286 119.600 0.207 0.000 2.341 241 M HA 0.158 4.608 4.480 -0.050 0.000 0.336 241 M C 0.438 176.799 176.300 0.102 0.000 1.489 241 M CA -0.232 55.139 55.300 0.118 0.000 1.278 241 M CB 1.121 33.772 32.600 0.084 0.000 1.657 241 M HN -0.047 nan 8.290 nan 0.000 0.455 242 D N 2.109 122.556 120.400 0.079 0.000 2.097 242 D HA -0.002 4.609 4.640 -0.050 0.000 0.195 242 D C -0.219 176.094 176.300 0.021 0.000 0.989 242 D CA 1.378 55.422 54.000 0.073 0.000 0.827 242 D CB 0.352 41.186 40.800 0.056 0.000 0.966 242 D HN 0.372 nan 8.370 nan 0.000 0.456 243 L N -0.556 120.614 121.223 -0.089 0.000 2.611 243 L HA 0.359 4.670 4.340 -0.050 0.000 0.260 243 L C -2.180 174.602 176.870 -0.146 0.000 0.924 243 L CA -0.880 53.890 54.840 -0.118 0.000 0.901 243 L CB 1.683 43.576 42.059 -0.277 0.000 1.369 243 L HN -0.163 nan 8.230 nan 0.000 0.415 244 L N 5.960 127.123 121.223 -0.100 0.000 2.262 244 L HA 0.661 4.971 4.340 -0.050 0.000 0.288 244 L C -1.131 175.682 176.870 -0.096 0.000 1.035 244 L CA -0.170 54.589 54.840 -0.135 0.000 0.820 244 L CB 1.390 43.346 42.059 -0.171 0.000 1.204 244 L HN 0.403 nan 8.230 nan 0.000 0.424 245 V N 6.694 126.536 119.914 -0.121 0.000 2.318 245 V HA 0.326 4.416 4.120 -0.050 0.000 0.271 245 V C -0.210 175.846 176.094 -0.063 0.000 1.030 245 V CA -0.502 61.736 62.300 -0.104 0.000 0.844 245 V CB 1.015 32.733 31.823 -0.175 0.000 1.015 245 V HN 0.622 nan 8.190 nan 0.000 0.460 246 L N 7.091 128.321 121.223 0.013 0.000 2.287 246 L HA 0.647 4.957 4.340 -0.050 0.000 0.287 246 L C -0.759 176.203 176.870 0.155 0.000 1.022 246 L CA -0.108 54.782 54.840 0.083 0.000 0.814 246 L CB 1.265 43.371 42.059 0.079 0.000 1.217 246 L HN 0.419 nan 8.230 nan 0.000 0.420 247 L N 5.302 126.588 121.223 0.106 0.000 2.295 247 L HA 0.650 4.960 4.340 -0.050 0.000 0.285 247 L C -0.152 176.809 176.870 0.152 0.000 1.035 247 L CA 0.167 55.067 54.840 0.101 0.000 0.806 247 L CB 1.362 43.440 42.059 0.032 0.000 1.214 247 L HN 0.664 nan 8.230 nan 0.000 0.426 248 Q N 2.890 122.787 119.800 0.163 0.000 2.353 248 Q HA 0.483 4.794 4.340 -0.050 0.000 0.275 248 Q C -0.787 175.271 176.000 0.098 0.000 1.029 248 Q CA -0.742 55.156 55.803 0.159 0.000 0.848 248 Q CB 2.076 30.943 28.738 0.215 0.000 1.390 248 Q HN 0.593 nan 8.270 nan 0.000 0.401 249 L N 2.929 124.201 121.223 0.082 0.000 3.597 249 L HA -0.237 4.073 4.340 -0.050 0.000 0.440 249 L C -0.645 176.257 176.870 0.054 0.000 1.277 249 L CA 0.570 55.436 54.840 0.042 0.000 0.852 249 L CB -1.863 40.141 42.059 -0.092 0.000 1.708 249 L HN 0.523 nan 8.230 nan 0.000 0.885 250 I N -0.359 120.258 120.570 0.078 0.000 2.460 250 I HA 0.602 4.742 4.170 -0.050 0.000 0.298 250 I C 1.243 177.388 176.117 0.047 0.000 0.989 250 I CA 0.571 61.925 61.300 0.090 0.000 1.173 250 I CB 1.657 39.733 38.000 0.126 0.000 1.338 250 I HN 0.311 nan 8.210 nan 0.000 0.456 251 G N 3.790 112.612 108.800 0.036 0.000 2.485 251 G HA2 -0.056 3.874 3.960 -0.050 0.000 0.181 251 G HA3 -0.056 3.874 3.960 -0.050 0.000 0.181 251 G C 0.106 175.038 174.900 0.054 0.000 0.999 251 G CA -0.037 45.090 45.100 0.045 0.000 0.721 251 G HN 0.854 nan 8.290 nan 0.000 0.486 252 A N 0.622 123.460 122.820 0.031 0.000 2.271 252 A HA 0.841 5.131 4.320 -0.050 0.000 0.288 252 A C -2.339 175.252 177.584 0.013 0.000 1.094 252 A CA -1.154 50.904 52.037 0.035 0.000 0.828 252 A CB 0.386 19.407 19.000 0.036 0.000 1.091 252 A HN 0.108 nan 8.150 nan 0.000 0.493 253 P HA 0.174 nan 4.420 nan 0.000 0.275 253 P C -0.728 176.583 177.300 0.018 0.000 1.228 253 P CA -0.090 63.031 63.100 0.035 0.000 0.786 253 P CB 0.243 31.970 31.700 0.045 0.000 0.927 254 N N -0.884 117.848 118.700 0.054 0.000 2.714 254 N HA -0.112 4.598 4.740 -0.050 0.000 0.253 254 N C -2.080 173.420 175.510 -0.017 0.000 1.024 254 N CA 0.395 53.483 53.050 0.063 0.000 0.726 254 N CB -1.682 36.822 38.487 0.028 0.000 0.908 254 N HN 0.423 nan 8.380 nan 0.000 0.542 255 P HA 0.194 nan 4.420 nan 0.000 0.274 255 P C -0.150 176.958 177.300 -0.320 0.000 1.231 255 P CA 0.167 63.065 63.100 -0.337 0.000 0.790 255 P CB 0.940 32.299 31.700 -0.567 0.000 0.951 256 T N -0.838 113.464 114.554 -0.421 0.000 2.906 256 T HA 0.534 4.854 4.350 -0.050 0.000 0.302 256 T C -0.673 173.855 174.700 -0.286 0.000 1.002 256 T CA -0.586 61.397 62.100 -0.195 0.000 0.988 256 T CB -0.224 68.642 68.868 -0.003 0.000 0.972 256 T HN 0.055 nan 8.240 nan 0.000 0.447 257 F N 5.280 125.241 119.950 0.018 0.000 2.391 257 F HA 0.482 4.980 4.527 -0.048 0.000 0.359 257 F C -1.858 173.958 175.800 0.025 0.000 1.122 257 F CA -2.306 55.710 58.000 0.028 0.000 1.120 257 F CB 1.432 40.459 39.000 0.045 0.000 1.142 257 F HN 0.371 nan 8.300 nan 0.000 0.483 258 P HA 0.092 nan 4.420 nan 0.000 0.281 258 P C -1.089 175.513 177.300 -1.164 0.000 1.264 258 P CA -0.744 61.672 63.100 -1.139 0.000 0.824 258 P CB 1.147 31.848 31.700 -1.666 0.000 1.092 259 N N 0.677 118.508 118.700 -1.450 0.000 2.555 259 N HA 0.142 4.852 4.740 -0.050 0.000 0.244 259 N C 0.520 175.561 175.510 -0.782 0.000 1.114 259 N CA -0.365 51.833 53.050 -1.420 0.000 0.963 259 N CB -0.353 37.274 38.487 -1.433 0.000 1.276 259 N HN 0.214 nan 8.380 nan 0.000 0.510 260 F N 2.102 121.728 119.950 -0.540 0.000 2.259 260 F HA 0.093 4.595 4.527 -0.041 0.000 0.298 260 F C 0.082 175.361 175.800 -0.869 0.000 1.088 260 F CA 0.579 58.128 58.000 -0.752 0.000 1.358 260 F CB 0.153 38.473 39.000 -1.133 0.000 1.040 260 F HN 0.306 nan 8.300 nan 0.000 0.505 261 F N -0.246 119.814 119.950 0.183 0.000 2.547 261 F HA 0.355 4.856 4.527 -0.044 0.000 0.316 261 F C -1.666 174.193 175.800 0.098 0.000 1.121 261 F CA -3.110 54.977 58.000 0.144 0.000 0.911 261 F CB 0.941 40.041 39.000 0.167 0.000 1.179 261 F HN -0.373 nan 8.300 nan 0.000 0.443 262 P HA -0.166 nan 4.420 nan 0.000 0.218 262 P C 0.750 178.150 177.300 0.168 0.000 1.149 262 P CA 1.476 64.669 63.100 0.154 0.000 0.817 262 P CB 0.109 31.877 31.700 0.112 0.000 0.785 263 N N 0.117 118.939 118.700 0.202 0.000 2.521 263 N HA -0.052 4.658 4.740 -0.050 0.000 0.188 263 N C 0.861 176.514 175.510 0.238 0.000 1.146 263 N CA 0.773 53.924 53.050 0.167 0.000 0.893 263 N CB -0.886 37.671 38.487 0.117 0.000 0.975 263 N HN 0.172 nan 8.380 nan 0.000 0.451 264 S N -3.188 112.697 115.700 0.309 0.000 2.733 264 S HA 0.513 4.953 4.470 -0.050 0.000 0.247 264 S C 1.543 176.364 174.600 0.368 0.000 1.043 264 S CA -0.075 58.376 58.200 0.420 0.000 1.066 264 S CB 0.039 63.511 63.200 0.454 0.000 1.045 264 S HN 0.308 nan 8.310 nan 0.000 0.586 265 A N 3.922 126.888 122.820 0.243 0.000 1.948 265 A HA -0.192 4.098 4.320 -0.050 0.000 0.220 265 A C 2.348 180.035 177.584 0.171 0.000 1.177 265 A CA 1.759 53.911 52.037 0.192 0.000 0.636 265 A CB -0.824 18.233 19.000 0.096 0.000 0.815 265 A HN 0.751 nan 8.150 nan 0.000 0.449 266 R N -1.757 118.758 120.500 0.024 0.000 2.115 266 R HA -0.158 4.153 4.340 -0.050 0.000 0.230 266 R C 1.865 178.059 176.300 -0.176 0.000 1.111 266 R CA 1.477 57.486 56.100 -0.153 0.000 0.976 266 R CB -0.632 29.456 30.300 -0.355 0.000 0.870 266 R HN 0.652 nan 8.270 nan 0.000 0.445 267 W N 0.310 121.765 121.300 0.258 0.000 2.436 267 W HA 0.032 4.662 4.660 -0.050 0.000 0.284 267 W C 1.972 178.636 176.519 0.241 0.000 1.225 267 W CA -0.127 57.422 57.345 0.339 0.000 1.271 267 W CB -0.254 29.461 29.460 0.424 0.000 1.114 267 W HN 0.004 nan 8.180 nan 0.000 0.559 268 F N 1.782 121.881 119.950 0.248 0.000 2.134 268 F HA -0.193 4.304 4.527 -0.051 0.000 0.299 268 F C 2.119 177.954 175.800 0.058 0.000 1.097 268 F CA 2.033 60.093 58.000 0.100 0.000 1.264 268 F CB -0.449 38.614 39.000 0.106 0.000 1.001 268 F HN -0.156 nan 8.300 nan 0.000 0.479 269 E N -0.298 120.026 120.200 0.206 0.000 2.118 269 E HA -0.223 4.097 4.350 -0.050 0.000 0.195 269 E C 2.261 178.866 176.600 0.009 0.000 0.992 269 E CA 0.937 57.394 56.400 0.094 0.000 0.804 269 E CB -0.062 29.688 29.700 0.085 0.000 0.741 269 E HN 0.201 nan 8.360 nan 0.000 0.458 270 R N 0.361 120.906 120.500 0.075 0.000 2.081 270 R HA -0.092 4.219 4.340 -0.050 0.000 0.235 270 R C 2.391 178.730 176.300 0.065 0.000 1.131 270 R CA 0.862 57.041 56.100 0.131 0.000 0.960 270 R CB -0.770 29.738 30.300 0.346 0.000 0.856 270 R HN 0.276 nan 8.270 nan 0.000 0.436 271 L N 0.841 122.001 121.223 -0.105 0.000 2.046 271 L HA -0.215 4.096 4.340 -0.050 0.000 0.208 271 L C 2.619 179.245 176.870 -0.407 0.000 1.077 271 L CA 1.427 55.984 54.840 -0.472 0.000 0.747 271 L CB -0.413 40.890 42.059 -1.259 0.000 0.896 271 L HN 0.237 nan 8.230 nan 0.000 0.432 272 Q N -0.435 119.164 119.800 -0.335 0.000 2.050 272 Q HA -0.211 4.099 4.340 -0.050 0.000 0.202 272 Q C 2.460 178.484 176.000 0.040 0.000 0.980 272 Q CA 1.659 57.421 55.803 -0.069 0.000 0.840 272 Q CB -0.282 28.449 28.738 -0.013 0.000 0.898 272 Q HN 0.576 nan 8.270 nan 0.000 0.424 273 A N 0.897 123.728 122.820 0.017 0.000 1.902 273 A HA -0.179 4.111 4.320 -0.050 0.000 0.217 273 A C 2.024 179.669 177.584 0.102 0.000 1.181 273 A CA 1.185 53.254 52.037 0.053 0.000 0.623 273 A CB -0.634 18.381 19.000 0.024 0.000 0.818 273 A HN 0.308 nan 8.150 nan 0.000 0.443 274 I N -0.710 119.905 120.570 0.074 0.000 2.252 274 I HA -0.241 3.899 4.170 -0.050 0.000 0.245 274 I C 2.583 178.762 176.117 0.102 0.000 1.102 274 I CA 1.753 63.105 61.300 0.086 0.000 1.385 274 I CB -0.335 37.717 38.000 0.086 0.000 1.064 274 I HN 0.565 nan 8.210 nan 0.000 0.414 275 E N 0.593 120.862 120.200 0.115 0.000 2.077 275 E HA -0.324 3.996 4.350 -0.050 0.000 0.193 275 E C 2.162 178.840 176.600 0.128 0.000 0.989 275 E CA 1.564 58.046 56.400 0.136 0.000 0.800 275 E CB -0.112 29.743 29.700 0.258 0.000 0.746 275 E HN 0.563 nan 8.360 nan 0.000 0.452 276 H N -0.061 119.060 119.070 0.084 0.000 2.353 276 H HA -0.112 4.413 4.556 -0.051 0.000 0.300 276 H C 2.048 177.443 175.328 0.111 0.000 1.090 276 H CA 2.040 58.144 56.048 0.093 0.000 1.327 276 H CB 0.110 29.910 29.762 0.064 0.000 1.383 276 H HN 0.128 nan 8.280 nan 0.000 0.508 277 E N 0.242 120.569 120.200 0.212 0.000 2.107 277 E HA -0.073 4.247 4.350 -0.050 0.000 0.191 277 E C 2.204 178.838 176.600 0.058 0.000 0.982 277 E CA 0.882 57.365 56.400 0.138 0.000 0.809 277 E CB -0.261 29.515 29.700 0.127 0.000 0.756 277 E HN 0.580 nan 8.360 nan 0.000 0.459 278 L N 0.183 121.435 121.223 0.049 0.000 2.093 278 L HA -0.183 4.127 4.340 -0.050 0.000 0.208 278 L C 2.707 179.557 176.870 -0.033 0.000 1.085 278 L CA 1.490 56.335 54.840 0.009 0.000 0.755 278 L CB -0.629 41.436 42.059 0.010 0.000 0.904 278 L HN 0.382 nan 8.230 nan 0.000 0.435 279 H N 0.411 119.403 119.070 -0.129 0.000 2.321 279 H HA -0.159 4.370 4.556 -0.046 0.000 0.300 279 H C 1.994 177.260 175.328 -0.103 0.000 1.087 279 H CA 1.566 57.530 56.048 -0.139 0.000 1.319 279 H CB 0.344 30.029 29.762 -0.127 0.000 1.379 279 H HN 0.262 nan 8.280 nan 0.000 0.501 280 E N 0.893 121.066 120.200 -0.046 0.000 2.110 280 E HA -0.104 4.216 4.350 -0.050 0.000 0.193 280 E C 2.503 179.057 176.600 -0.077 0.000 0.988 280 E CA 0.443 56.807 56.400 -0.060 0.000 0.804 280 E CB -0.202 29.485 29.700 -0.022 0.000 0.745 280 E HN 0.526 nan 8.360 nan 0.000 0.458 281 L N -0.227 120.962 121.223 -0.058 0.000 2.610 281 L HA 0.048 4.358 4.340 -0.050 0.000 0.232 281 L C 1.270 178.097 176.870 -0.072 0.000 1.149 281 L CA 0.470 55.283 54.840 -0.044 0.000 0.872 281 L CB -0.372 41.676 42.059 -0.018 0.000 0.992 281 L HN 0.203 nan 8.230 nan 0.000 0.447 282 G N 0.256 108.975 108.800 -0.135 0.000 2.160 282 G HA2 -0.290 3.640 3.960 -0.050 0.000 0.251 282 G HA3 -0.290 3.640 3.960 -0.050 0.000 0.251 282 G C 0.632 175.475 174.900 -0.096 0.000 1.008 282 G CA 0.209 45.224 45.100 -0.143 0.000 0.724 282 G HN 0.375 nan 8.290 nan 0.000 0.514 283 L N -0.762 120.411 121.223 -0.082 0.000 2.592 283 L HA 0.393 4.703 4.340 -0.050 0.000 0.227 283 L C 1.297 178.147 176.870 -0.033 0.000 1.127 283 L CA 0.164 54.980 54.840 -0.041 0.000 0.884 283 L CB -0.080 41.968 42.059 -0.018 0.000 1.065 283 L HN 0.237 nan 8.230 nan 0.000 0.457 284 L N -0.449 120.735 121.223 -0.065 0.000 2.313 284 L HA 0.488 4.798 4.340 -0.050 0.000 0.268 284 L C -0.305 176.579 176.870 0.023 0.000 1.010 284 L CA -0.873 53.948 54.840 -0.031 0.000 0.814 284 L CB 1.564 43.528 42.059 -0.158 0.000 1.304 284 L HN -0.206 nan 8.230 nan 0.000 0.441 285 K N 0.522 120.975 120.400 0.088 0.000 2.292 285 K HA 0.271 4.561 4.320 -0.050 0.000 0.257 285 K C -0.986 175.707 176.600 0.156 0.000 0.940 285 K CA -0.261 56.084 56.287 0.097 0.000 0.811 285 K CB 0.926 33.472 32.500 0.077 0.000 1.120 285 K HN 0.497 nan 8.250 nan 0.000 0.428 286 D N 2.787 123.262 120.400 0.125 0.000 2.735 286 D HA -0.254 4.356 4.640 -0.050 0.000 0.235 286 D C -1.072 175.341 176.300 0.189 0.000 1.175 286 D CA 1.065 55.141 54.000 0.126 0.000 0.683 286 D CB -0.937 39.925 40.800 0.102 0.000 1.008 286 D HN 0.612 nan 8.370 nan 0.000 0.416 287 H N -0.499 118.625 119.070 0.091 0.000 2.717 287 H HA 0.564 5.092 4.556 -0.047 0.000 0.366 287 H C -0.757 174.657 175.328 0.143 0.000 1.132 287 H CA -0.166 55.938 56.048 0.094 0.000 1.180 287 H CB 1.942 31.777 29.762 0.123 0.000 1.678 287 H HN 0.133 nan 8.280 nan 0.000 0.537 288 S N 4.125 119.571 115.700 -0.424 0.000 2.569 288 S HA 0.327 4.768 4.470 -0.050 0.000 0.280 288 S C 0.969 175.214 174.600 -0.593 0.000 1.111 288 S CA -0.924 57.114 58.200 -0.271 0.000 0.887 288 S CB 1.536 64.647 63.200 -0.148 0.000 1.095 288 S HN 0.600 nan 8.310 nan 0.000 0.476 289 L N 0.888 121.812 121.223 -0.497 0.000 2.093 289 L HA -0.024 4.286 4.340 -0.050 0.000 0.208 289 L C 2.557 179.292 176.870 -0.225 0.000 1.085 289 L CA 1.079 55.691 54.840 -0.379 0.000 0.755 289 L CB -0.476 41.412 42.059 -0.284 0.000 0.904 289 L HN 0.730 nan 8.230 nan 0.000 0.435 290 E N 0.446 120.539 120.200 -0.178 0.000 2.118 290 E HA -0.145 4.175 4.350 -0.050 0.000 0.195 290 E C 1.679 178.193 176.600 -0.143 0.000 0.992 290 E CA 1.338 57.665 56.400 -0.122 0.000 0.804 290 E CB -0.213 29.432 29.700 -0.092 0.000 0.741 290 E HN 0.432 nan 8.360 nan 0.000 0.458 291 G N 2.096 110.769 108.800 -0.212 0.000 3.949 291 G HA2 0.085 4.015 3.960 -0.050 0.000 0.295 291 G HA3 0.085 4.015 3.960 -0.050 0.000 0.295 291 G C 0.247 174.950 174.900 -0.329 0.000 1.286 291 G CA -0.566 44.412 45.100 -0.205 0.000 1.171 291 G HN 0.061 nan 8.290 nan 0.000 0.586 292 R N -1.095 119.223 120.500 -0.302 0.000 2.694 292 R HA 0.158 4.469 4.340 -0.050 0.000 0.268 292 R C 0.118 176.342 176.300 -0.126 0.000 1.061 292 R CA -0.278 55.639 56.100 -0.306 0.000 1.133 292 R CB 0.580 30.835 30.300 -0.076 0.000 1.020 292 R HN 0.137 nan 8.270 nan 0.000 0.475 293 Y N 0.589 120.944 120.300 0.092 0.000 2.286 293 Y HA 0.074 4.593 4.550 -0.051 0.000 0.293 293 Y C 0.563 176.365 175.900 -0.164 0.000 1.124 293 Y CA 0.235 58.288 58.100 -0.077 0.000 1.178 293 Y CB -0.142 38.234 38.460 -0.140 0.000 1.010 293 Y HN 0.360 nan 8.280 nan 0.000 0.536 294 F N 2.227 122.409 119.950 0.387 0.000 2.334 294 F HA 0.342 4.839 4.527 -0.050 0.000 0.365 294 F C 0.089 176.101 175.800 0.352 0.000 1.124 294 F CA -1.126 57.046 58.000 0.287 0.000 1.166 294 F CB 0.147 39.043 39.000 -0.174 0.000 1.355 294 F HN -0.079 nan 8.300 nan 0.000 0.532 295 Q N 1.718 121.891 119.800 0.622 0.000 2.230 295 Q HA 0.278 4.588 4.340 -0.050 0.000 0.253 295 Q C -0.475 175.891 176.000 0.610 0.000 0.919 295 Q CA -1.037 55.086 55.803 0.534 0.000 0.908 295 Q CB 1.278 30.266 28.738 0.416 0.000 1.245 295 Q HN 0.440 nan 8.270 nan 0.000 0.437 296 N N 3.054 122.005 118.700 0.418 0.000 2.394 296 N HA 0.115 4.825 4.740 -0.050 0.000 0.288 296 N C -1.230 174.460 175.510 0.301 0.000 1.272 296 N CA 0.284 53.513 53.050 0.298 0.000 1.004 296 N CB -0.508 38.093 38.487 0.190 0.000 1.393 296 N HN 0.461 nan 8.380 nan 0.000 0.488 297 Y N -1.632 118.630 120.300 -0.062 0.000 2.554 297 Y HA 0.400 4.934 4.550 -0.025 0.000 0.338 297 Y C -0.826 174.937 175.900 -0.228 0.000 1.247 297 Y CA -1.647 56.385 58.100 -0.112 0.000 1.255 297 Y CB -0.092 38.325 38.460 -0.072 0.000 1.346 297 Y HN 0.243 nan 8.280 nan 0.000 0.481 298 S N 2.167 117.694 115.700 -0.289 0.000 2.719 298 S HA 0.782 5.222 4.470 -0.050 0.000 0.285 298 S C -1.461 172.959 174.600 -0.299 0.000 1.137 298 S CA -0.488 57.477 58.200 -0.391 0.000 1.012 298 S CB 2.107 65.182 63.200 -0.208 0.000 1.134 298 S HN 1.269 nan 8.310 nan 0.000 0.544 299 Y N -0.554 119.510 120.300 -0.395 0.000 2.287 299 Y HA 0.521 5.040 4.550 -0.052 0.000 0.325 299 Y C 0.649 176.508 175.900 -0.069 0.000 1.139 299 Y CA -0.499 57.459 58.100 -0.235 0.000 1.167 299 Y CB 0.910 39.143 38.460 -0.377 0.000 1.158 299 Y HN 0.786 nan 8.280 nan 0.000 0.434 300 G N 3.168 111.859 108.800 -0.181 0.000 2.408 300 G HA2 0.020 3.950 3.960 -0.050 0.000 0.217 300 G HA3 0.020 3.950 3.960 -0.050 0.000 0.217 300 G C 0.828 175.715 174.900 -0.022 0.000 1.150 300 G CA 0.429 45.481 45.100 -0.081 0.000 0.776 300 G HN 0.925 nan 8.290 nan 0.000 0.542 301 G N -0.710 107.963 108.800 -0.211 0.000 2.664 301 G HA2 0.376 4.306 3.960 -0.050 0.000 0.242 301 G HA3 0.376 4.306 3.960 -0.050 0.000 0.242 301 G C -0.553 174.546 174.900 0.332 0.000 1.225 301 G CA -0.293 44.818 45.100 0.018 0.000 0.849 301 G HN 0.229 nan 8.290 nan 0.000 0.581 302 V N 1.348 121.387 119.914 0.208 0.000 2.439 302 V HA 0.356 4.446 4.120 -0.050 0.000 0.282 302 V C 0.295 176.475 176.094 0.143 0.000 1.039 302 V CA -0.376 62.039 62.300 0.192 0.000 0.913 302 V CB 1.327 33.216 31.823 0.110 0.000 0.983 302 V HN 0.490 nan 8.190 nan 0.000 0.460 303 I N 4.155 124.806 120.570 0.135 0.000 2.362 303 I HA 0.314 4.454 4.170 -0.050 0.000 0.289 303 I C -0.057 176.153 176.117 0.154 0.000 0.994 303 I CA -0.673 60.682 61.300 0.092 0.000 1.158 303 I CB 1.688 39.703 38.000 0.025 0.000 1.315 303 I HN 0.521 nan 8.210 nan 0.000 0.451 304 Q N 5.189 124.994 119.800 0.008 0.000 2.297 304 Q HA 0.224 4.535 4.340 -0.050 0.000 0.267 304 Q C -0.832 175.258 176.000 0.149 0.000 1.006 304 Q CA 0.590 56.393 55.803 0.000 0.000 0.896 304 Q CB 1.369 29.963 28.738 -0.241 0.000 1.186 304 Q HN 0.515 nan 8.270 nan 0.000 0.392 305 D N 0.344 120.829 120.400 0.143 0.000 2.692 305 D HA 0.083 4.693 4.640 -0.050 0.000 0.290 305 D C -0.195 176.125 176.300 0.034 0.000 1.281 305 D CA -0.487 53.633 54.000 0.200 0.000 0.804 305 D CB 0.999 42.044 40.800 0.407 0.000 1.331 305 D HN 0.182 nan 8.370 nan 0.000 0.432 306 D N -0.668 119.742 120.400 0.016 0.000 2.271 306 D HA -0.187 4.423 4.640 -0.050 0.000 0.207 306 D C 1.616 177.843 176.300 -0.121 0.000 0.983 306 D CA 1.081 54.956 54.000 -0.208 0.000 0.878 306 D CB -0.109 40.460 40.800 -0.386 0.000 0.920 306 D HN 0.489 nan 8.370 nan 0.000 0.479 307 H N 0.064 119.039 119.070 -0.159 0.000 2.462 307 H HA -0.037 4.490 4.556 -0.049 0.000 0.292 307 H C 2.081 177.403 175.328 -0.011 0.000 1.049 307 H CA 0.163 56.156 56.048 -0.092 0.000 1.334 307 H CB -0.394 29.196 29.762 -0.286 0.000 1.404 307 H HN 0.049 nan 8.280 nan 0.000 0.544 308 I N 2.345 122.420 120.570 -0.824 0.000 2.113 308 I HA -0.188 3.952 4.170 -0.050 0.000 0.242 308 I C -0.433 175.528 176.117 -0.259 0.000 1.064 308 I CA 1.129 62.102 61.300 -0.544 0.000 1.320 308 I CB -2.251 35.523 38.000 -0.377 0.000 1.028 308 I HN 0.278 nan 8.210 nan 0.000 0.406 309 P HA -0.135 nan 4.420 nan 0.000 0.222 309 P C 1.800 178.861 177.300 -0.398 0.000 1.147 309 P CA 1.438 64.348 63.100 -0.318 0.000 0.790 309 P CB -0.114 31.338 31.700 -0.413 0.000 0.780 310 F N -1.490 118.370 119.950 -0.150 0.000 2.262 310 F HA 0.062 4.559 4.527 -0.050 0.000 0.292 310 F C 2.207 177.940 175.800 -0.111 0.000 1.081 310 F CA 0.434 58.377 58.000 -0.096 0.000 1.355 310 F CB -1.222 37.748 39.000 -0.051 0.000 1.069 310 F HN -0.216 nan 8.300 nan 0.000 0.506 311 L N 0.681 121.917 121.223 0.020 0.000 2.042 311 L HA -0.146 4.164 4.340 -0.050 0.000 0.210 311 L C 2.212 179.025 176.870 -0.096 0.000 1.076 311 L CA 1.788 56.570 54.840 -0.096 0.000 0.749 311 L CB -0.411 41.531 42.059 -0.195 0.000 0.893 311 L HN -0.015 nan 8.230 nan 0.000 0.432 312 R N -0.675 119.762 120.500 -0.105 0.000 2.357 312 R HA -0.003 4.307 4.340 -0.050 0.000 0.202 312 R C 1.134 177.384 176.300 -0.082 0.000 1.047 312 R CA 0.476 56.521 56.100 -0.091 0.000 1.034 312 R CB -0.155 30.084 30.300 -0.101 0.000 0.875 312 R HN 0.398 nan 8.270 nan 0.000 0.473 313 R N -0.623 119.830 120.500 -0.079 0.000 2.577 313 R HA 0.138 4.448 4.340 -0.050 0.000 0.344 313 R C 0.487 176.772 176.300 -0.025 0.000 1.037 313 R CA 0.382 56.446 56.100 -0.059 0.000 1.102 313 R CB 1.324 31.572 30.300 -0.087 0.000 1.313 313 R HN 0.288 nan 8.270 nan 0.000 0.561 314 G N 0.942 109.722 108.800 -0.033 0.000 2.143 314 G HA2 -0.251 3.680 3.960 -0.050 0.000 0.249 314 G HA3 -0.251 3.680 3.960 -0.050 0.000 0.249 314 G C 0.177 175.071 174.900 -0.009 0.000 0.981 314 G CA 0.006 45.087 45.100 -0.031 0.000 0.665 314 G HN 0.136 nan 8.290 nan 0.000 0.528 315 V N 1.714 121.645 119.914 0.028 0.000 2.530 315 V HA 0.395 4.485 4.120 -0.050 0.000 0.282 315 V C -1.413 174.685 176.094 0.006 0.000 1.048 315 V CA -1.245 61.091 62.300 0.060 0.000 0.997 315 V CB 1.313 33.232 31.823 0.158 0.000 0.987 315 V HN 0.135 nan 8.190 nan 0.000 0.477 316 P HA 0.270 nan 4.420 nan 0.000 0.271 316 P C -0.901 176.409 177.300 0.016 0.000 1.220 316 P CA 0.029 63.146 63.100 0.029 0.000 0.768 316 P CB 0.743 32.505 31.700 0.104 0.000 0.848 317 V N 4.676 124.587 119.914 -0.006 0.000 2.656 317 V HA 0.343 4.434 4.120 -0.050 0.000 0.307 317 V C -0.434 175.815 176.094 0.257 0.000 1.051 317 V CA -0.671 61.656 62.300 0.045 0.000 0.893 317 V CB 2.093 33.879 31.823 -0.062 0.000 0.999 317 V HN 0.304 nan 8.190 nan 0.000 0.426 318 L N 4.363 125.710 121.223 0.205 0.000 2.301 318 L HA 0.461 4.772 4.340 -0.050 0.000 0.278 318 L C -0.198 176.831 176.870 0.264 0.000 1.022 318 L CA -0.049 54.956 54.840 0.276 0.000 0.854 318 L CB 0.515 42.649 42.059 0.125 0.000 1.226 318 L HN 0.746 nan 8.230 nan 0.000 0.429 319 H N 5.933 125.140 119.070 0.228 0.000 2.911 319 H HA 0.306 4.833 4.556 -0.048 0.000 0.273 319 H C -0.544 174.905 175.328 0.201 0.000 1.157 319 H CA -0.614 55.465 56.048 0.051 0.000 1.402 319 H CB 0.623 30.195 29.762 -0.317 0.000 1.463 319 H HN 0.553 nan 8.280 nan 0.000 0.475 320 L N 8.341 129.713 121.223 0.248 0.000 2.422 320 L HA 0.269 4.580 4.340 -0.050 0.000 0.256 320 L C -0.271 176.754 176.870 0.258 0.000 1.202 320 L CA 0.064 54.994 54.840 0.150 0.000 1.119 320 L CB -0.214 41.772 42.059 -0.122 0.000 1.383 320 L HN 0.573 nan 8.230 nan 0.000 0.411 321 I N 3.849 124.567 120.570 0.247 0.000 2.545 321 I HA 0.569 4.709 4.170 -0.050 0.000 0.292 321 I C -2.379 173.851 176.117 0.189 0.000 1.040 321 I CA -2.134 59.217 61.300 0.085 0.000 1.068 321 I CB 3.419 41.160 38.000 -0.431 0.000 1.251 321 I HN 0.148 nan 8.210 nan 0.000 0.424 322 P HA 0.196 nan 4.420 nan 0.000 0.279 322 P C -1.319 175.973 177.300 -0.014 0.000 1.252 322 P CA -0.472 62.449 63.100 -0.299 0.000 0.811 322 P CB 1.705 33.062 31.700 -0.571 0.000 1.035 323 S N 1.906 117.572 115.700 -0.057 0.000 2.707 323 S HA 0.526 4.966 4.470 -0.050 0.000 0.303 323 S C -2.541 172.062 174.600 0.004 0.000 1.132 323 S CA -1.766 56.428 58.200 -0.010 0.000 1.046 323 S CB 0.690 63.863 63.200 -0.044 0.000 1.004 323 S HN 0.288 nan 8.310 nan 0.000 0.483 324 P HA 0.339 nan 4.420 nan 0.000 0.276 324 P C -0.380 176.953 177.300 0.056 0.000 1.261 324 P CA -0.563 62.495 63.100 -0.070 0.000 0.800 324 P CB 0.336 31.982 31.700 -0.091 0.000 1.066 325 F N -0.338 119.494 119.950 -0.197 0.000 2.490 325 F HA 0.215 4.714 4.527 -0.047 0.000 0.336 325 F C -1.366 174.387 175.800 -0.078 0.000 1.178 325 F CA -2.167 55.713 58.000 -0.199 0.000 1.301 325 F CB -1.955 36.783 39.000 -0.436 0.000 1.175 325 F HN 0.159 nan 8.300 nan 0.000 0.593 326 P HA 0.038 nan 4.420 nan 0.000 0.266 326 P C 0.482 177.904 177.300 0.203 0.000 1.195 326 P CA 0.227 63.415 63.100 0.147 0.000 0.768 326 P CB 0.440 32.227 31.700 0.144 0.000 0.838 327 E N 1.340 121.626 120.200 0.143 0.000 2.160 327 E HA -0.162 4.158 4.350 -0.050 0.000 0.195 327 E C 1.398 178.113 176.600 0.191 0.000 0.991 327 E CA 1.334 57.821 56.400 0.145 0.000 0.810 327 E CB -0.217 29.539 29.700 0.094 0.000 0.742 327 E HN 0.379 nan 8.360 nan 0.000 0.466 328 V N -1.750 118.278 119.914 0.190 0.000 3.573 328 V HA 0.001 4.091 4.120 -0.050 0.000 0.270 328 V C 0.512 176.772 176.094 0.278 0.000 1.221 328 V CA -0.413 62.002 62.300 0.192 0.000 1.163 328 V CB -1.336 30.572 31.823 0.142 0.000 0.847 328 V HN 0.267 nan 8.190 nan 0.000 0.468 329 W N 3.020 124.401 121.300 0.135 0.000 2.513 329 W HA 0.056 4.690 4.660 -0.043 0.000 0.339 329 W C 1.003 177.666 176.519 0.240 0.000 1.257 329 W CA 1.223 58.655 57.345 0.146 0.000 1.280 329 W CB -1.030 28.482 29.460 0.087 0.000 1.214 329 W HN 0.632 nan 8.180 nan 0.000 0.567 330 H N 2.406 121.313 119.070 -0.272 0.000 2.791 330 H HA -0.227 4.300 4.556 -0.048 0.000 0.302 330 H C 0.397 175.541 175.328 -0.306 0.000 1.198 330 H CA 0.745 56.529 56.048 -0.439 0.000 1.145 330 H CB -1.613 27.557 29.762 -0.986 0.000 1.385 330 H HN 0.491 nan 8.280 nan 0.000 0.409 331 T N -3.694 110.898 114.554 0.063 0.000 2.916 331 T HA 0.433 4.753 4.350 -0.050 0.000 0.292 331 T C 1.252 176.002 174.700 0.083 0.000 1.064 331 T CA -1.185 60.868 62.100 -0.078 0.000 1.011 331 T CB 1.686 70.550 68.868 -0.008 0.000 1.152 331 T HN -0.001 nan 8.240 nan 0.000 0.510 332 M N 0.799 120.379 119.600 -0.032 0.000 2.446 332 M HA -0.018 4.432 4.480 -0.050 0.000 0.263 332 M C 0.741 177.078 176.300 0.062 0.000 1.066 332 M CA 0.995 56.336 55.300 0.068 0.000 1.087 332 M CB -1.183 31.451 32.600 0.057 0.000 1.406 332 M HN 0.649 nan 8.290 nan 0.000 0.459 333 D N 0.328 120.764 120.400 0.060 0.000 2.363 333 D HA -0.058 4.552 4.640 -0.050 0.000 0.226 333 D C 0.295 176.627 176.300 0.052 0.000 1.020 333 D CA 0.493 54.526 54.000 0.056 0.000 0.892 333 D CB -0.189 40.648 40.800 0.062 0.000 0.900 333 D HN 0.256 nan 8.370 nan 0.000 0.531 334 D N 1.562 121.997 120.400 0.058 0.000 2.551 334 D HA 0.008 4.618 4.640 -0.050 0.000 0.223 334 D C -0.190 176.052 176.300 -0.096 0.000 1.144 334 D CA -0.235 53.776 54.000 0.019 0.000 1.025 334 D CB -0.567 40.275 40.800 0.069 0.000 1.085 334 D HN 0.101 nan 8.370 nan 0.000 0.506 335 N N -0.308 118.367 118.700 -0.042 0.000 2.966 335 N HA 0.163 4.874 4.740 -0.050 0.000 0.314 335 N C 0.869 176.373 175.510 -0.010 0.000 1.397 335 N CA -0.785 52.232 53.050 -0.056 0.000 0.776 335 N CB 0.581 39.050 38.487 -0.030 0.000 1.576 335 N HN 0.010 nan 8.380 nan 0.000 0.592 336 E N -0.263 119.937 120.200 -0.000 0.000 2.058 336 E HA -0.306 4.015 4.350 -0.050 0.000 0.194 336 E C 1.216 177.908 176.600 0.153 0.000 0.997 336 E CA 1.454 57.898 56.400 0.073 0.000 0.801 336 E CB -0.064 29.691 29.700 0.092 0.000 0.746 336 E HN 0.756 nan 8.360 nan 0.000 0.450 337 E N 0.085 120.348 120.200 0.105 0.000 2.171 337 E HA -0.227 4.093 4.350 -0.050 0.000 0.197 337 E C 1.151 177.809 176.600 0.097 0.000 0.997 337 E CA 1.287 57.745 56.400 0.098 0.000 0.810 337 E CB -0.070 29.668 29.700 0.063 0.000 0.738 337 E HN 0.222 nan 8.360 nan 0.000 0.467 338 N N 0.433 119.185 118.700 0.087 0.000 2.314 338 N HA 0.098 4.809 4.740 -0.050 0.000 0.200 338 N C -0.241 175.330 175.510 0.103 0.000 1.135 338 N CA 0.199 53.299 53.050 0.084 0.000 0.835 338 N CB 0.290 38.818 38.487 0.069 0.000 0.989 338 N HN 0.208 nan 8.380 nan 0.000 0.478 339 L N 0.463 121.777 121.223 0.152 0.000 2.375 339 L HA 0.198 4.509 4.340 -0.050 0.000 0.271 339 L C 0.500 177.497 176.870 0.211 0.000 1.107 339 L CA -0.418 54.540 54.840 0.198 0.000 0.806 339 L CB 0.820 43.055 42.059 0.293 0.000 1.146 339 L HN -0.124 nan 8.230 nan 0.000 0.447 340 D N 2.256 122.761 120.400 0.175 0.000 2.467 340 D HA 0.032 4.642 4.640 -0.050 0.000 0.220 340 D C 0.797 177.198 176.300 0.169 0.000 1.103 340 D CA -0.139 53.941 54.000 0.134 0.000 0.886 340 D CB 1.116 41.972 40.800 0.095 0.000 1.025 340 D HN 0.625 nan 8.370 nan 0.000 0.514 341 E N 2.119 122.396 120.200 0.129 0.000 2.070 341 E HA -0.253 4.067 4.350 -0.050 0.000 0.197 341 E C 1.436 178.101 176.600 0.108 0.000 1.004 341 E CA 1.796 58.253 56.400 0.095 0.000 0.805 341 E CB 0.247 29.815 29.700 -0.221 0.000 0.744 341 E HN 0.470 nan 8.360 nan 0.000 0.451 342 S N -0.618 115.129 115.700 0.078 0.000 2.402 342 S HA -0.111 4.329 4.470 -0.050 0.000 0.229 342 S C 2.073 176.767 174.600 0.157 0.000 1.021 342 S CA 1.449 59.712 58.200 0.105 0.000 0.974 342 S CB -0.521 62.737 63.200 0.096 0.000 0.800 342 S HN 0.219 nan 8.310 nan 0.000 0.484 343 T N 2.781 117.427 114.554 0.154 0.000 2.777 343 T HA 0.135 4.456 4.350 -0.050 0.000 0.266 343 T C 1.682 176.426 174.700 0.073 0.000 1.040 343 T CA 1.461 63.639 62.100 0.129 0.000 1.141 343 T CB -0.462 68.429 68.868 0.038 0.000 0.868 343 T HN 0.424 nan 8.240 nan 0.000 0.444 344 I N 1.061 121.700 120.570 0.114 0.000 2.252 344 I HA -0.143 3.997 4.170 -0.050 0.000 0.245 344 I C 2.474 178.672 176.117 0.135 0.000 1.102 344 I CA 1.188 62.562 61.300 0.124 0.000 1.385 344 I CB -0.334 37.785 38.000 0.198 0.000 1.064 344 I HN 0.164 nan 8.210 nan 0.000 0.414 345 D N 1.192 121.683 120.400 0.151 0.000 2.097 345 D HA -0.190 4.420 4.640 -0.050 0.000 0.195 345 D C 1.919 178.299 176.300 0.134 0.000 0.989 345 D CA 1.463 55.543 54.000 0.134 0.000 0.827 345 D CB -0.110 40.759 40.800 0.116 0.000 0.966 345 D HN 0.160 nan 8.370 nan 0.000 0.456 346 N N 0.006 118.806 118.700 0.166 0.000 2.069 346 N HA -0.130 4.580 4.740 -0.050 0.000 0.191 346 N C 2.050 177.690 175.510 0.217 0.000 1.031 346 N CA 0.645 53.820 53.050 0.209 0.000 0.852 346 N CB -0.475 38.233 38.487 0.369 0.000 1.018 346 N HN 0.313 nan 8.380 nan 0.000 0.423 347 L N 0.868 122.199 121.223 0.179 0.000 2.141 347 L HA -0.089 4.221 4.340 -0.050 0.000 0.209 347 L C 1.826 178.768 176.870 0.121 0.000 1.094 347 L CA 0.669 55.600 54.840 0.151 0.000 0.763 347 L CB -0.339 41.755 42.059 0.057 0.000 0.908 347 L HN 0.124 nan 8.230 nan 0.000 0.437 348 N N 0.469 119.234 118.700 0.108 0.000 2.120 348 N HA -0.162 4.548 4.740 -0.050 0.000 0.188 348 N C 1.762 177.331 175.510 0.098 0.000 1.024 348 N CA 1.247 54.353 53.050 0.094 0.000 0.852 348 N CB -0.038 38.506 38.487 0.095 0.000 1.003 348 N HN 0.346 nan 8.380 nan 0.000 0.424 349 K N 0.446 120.909 120.400 0.105 0.000 2.057 349 K HA 0.028 4.319 4.320 -0.050 0.000 0.206 349 K C 2.108 178.771 176.600 0.106 0.000 1.050 349 K CA 0.737 57.081 56.287 0.095 0.000 0.935 349 K CB -0.067 32.483 32.500 0.083 0.000 0.715 349 K HN 0.130 nan 8.250 nan 0.000 0.439 350 I N 0.875 121.522 120.570 0.128 0.000 2.179 350 I HA -0.287 3.853 4.170 -0.050 0.000 0.242 350 I C 2.320 178.511 176.117 0.122 0.000 1.088 350 I CA 0.819 62.197 61.300 0.131 0.000 1.357 350 I CB -0.211 37.905 38.000 0.194 0.000 1.051 350 I HN 0.101 nan 8.210 nan 0.000 0.409 351 L N 0.542 121.825 121.223 0.099 0.000 2.017 351 L HA -0.260 4.050 4.340 -0.050 0.000 0.208 351 L C 2.533 179.498 176.870 0.158 0.000 1.073 351 L CA 1.900 56.795 54.840 0.092 0.000 0.745 351 L CB -0.645 41.438 42.059 0.039 0.000 0.894 351 L HN 0.231 nan 8.230 nan 0.000 0.432 352 Q N -1.317 118.557 119.800 0.124 0.000 2.061 352 Q HA -0.197 4.113 4.340 -0.050 0.000 0.204 352 Q C 2.174 178.249 176.000 0.125 0.000 0.984 352 Q CA 2.041 57.915 55.803 0.119 0.000 0.846 352 Q CB -0.319 28.476 28.738 0.095 0.000 0.902 352 Q HN 0.462 nan 8.270 nan 0.000 0.421 353 V N 0.540 120.528 119.914 0.124 0.000 2.295 353 V HA -0.258 3.833 4.120 -0.050 0.000 0.246 353 V C 1.905 178.077 176.094 0.131 0.000 1.049 353 V CA 1.875 64.240 62.300 0.109 0.000 1.024 353 V CB -0.642 31.240 31.823 0.098 0.000 0.648 353 V HN 0.345 nan 8.190 nan 0.000 0.447 354 F N 0.634 120.612 119.950 0.046 0.000 2.120 354 F HA -0.222 4.276 4.527 -0.049 0.000 0.300 354 F C 2.196 178.055 175.800 0.099 0.000 1.095 354 F CA 2.011 60.050 58.000 0.066 0.000 1.249 354 F CB -0.276 38.728 39.000 0.006 0.000 0.995 354 F HN -0.038 nan 8.300 nan 0.000 0.480 355 V N 0.729 120.768 119.914 0.208 0.000 2.307 355 V HA -0.298 3.792 4.120 -0.050 0.000 0.245 355 V C 2.460 178.597 176.094 0.071 0.000 1.045 355 V CA 1.997 64.374 62.300 0.128 0.000 1.024 355 V CB -0.705 31.213 31.823 0.157 0.000 0.651 355 V HN 0.380 nan 8.190 nan 0.000 0.449 356 L N -0.304 120.963 121.223 0.072 0.000 2.042 356 L HA -0.210 4.100 4.340 -0.050 0.000 0.210 356 L C 2.596 179.496 176.870 0.049 0.000 1.076 356 L CA 1.747 56.624 54.840 0.062 0.000 0.749 356 L CB -0.670 41.421 42.059 0.054 0.000 0.893 356 L HN 0.409 nan 8.230 nan 0.000 0.432 357 E N -0.908 119.295 120.200 0.005 0.000 2.110 357 E HA -0.258 4.063 4.350 -0.050 0.000 0.193 357 E C 2.032 178.646 176.600 0.023 0.000 0.988 357 E CA 1.310 57.695 56.400 -0.026 0.000 0.804 357 E CB -0.151 29.516 29.700 -0.054 0.000 0.745 357 E HN 0.461 nan 8.360 nan 0.000 0.458 358 Y N 0.999 121.215 120.300 -0.140 0.000 2.200 358 Y HA -0.117 4.403 4.550 -0.050 0.000 0.290 358 Y C 1.875 177.889 175.900 0.190 0.000 1.137 358 Y CA 1.216 59.272 58.100 -0.074 0.000 1.163 358 Y CB 0.152 38.343 38.460 -0.449 0.000 0.988 358 Y HN -0.063 nan 8.280 nan 0.000 0.518 359 L N -0.858 120.518 121.223 0.254 0.000 2.599 359 L HA -0.025 4.285 4.340 -0.050 0.000 0.230 359 L C -0.040 176.962 176.870 0.221 0.000 1.141 359 L CA 0.408 55.351 54.840 0.170 0.000 0.877 359 L CB -0.526 41.593 42.059 0.102 0.000 1.009 359 L HN 0.313 nan 8.230 nan 0.000 0.447 360 H N -1.049 118.033 119.070 0.020 0.000 2.826 360 H HA -0.125 4.401 4.556 -0.050 0.000 0.306 360 H C -0.171 175.158 175.328 0.001 0.000 1.235 360 H CA 0.339 56.388 56.048 0.001 0.000 1.150 360 H CB -2.084 27.683 29.762 0.007 0.000 1.409 360 H HN 0.216 nan 8.280 nan 0.000 0.420 361 L N 0.000 121.285 121.223 0.103 0.000 2.949 361 L HA 0.000 4.310 4.340 -0.050 0.000 0.249 361 L CA 0.000 54.875 54.840 0.058 0.000 0.813 361 L CB 0.000 42.088 42.059 0.048 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502