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 2zef_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 LQLIFFDGDE AFLHWSPQDS LYGSRHLAAK MASTPHPPGA DATA SEQUENCE RGTSQLHGMD LLVLLDLIGA 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 0.000 177.598 177.584 0.023 0.000 1.274 33 A CA 0.000 52.049 52.037 0.020 0.000 0.836 33 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 34 S N 1.302 117.040 115.700 0.063 0.000 2.558 34 S HA 0.378 4.817 4.470 -0.053 0.000 0.288 34 S C 1.251 175.855 174.600 0.008 0.000 1.318 34 S CA 0.578 58.839 58.200 0.101 0.000 1.056 34 S CB 0.616 63.985 63.200 0.282 0.000 0.853 34 S HN 1.967 nan 8.310 nan 0.000 0.505 35 A N 6.325 129.165 122.820 0.034 0.000 2.462 35 A HA 0.209 4.498 4.320 -0.053 0.000 0.261 35 A C 1.479 179.068 177.584 0.009 0.000 1.323 35 A CA -0.283 51.743 52.037 -0.019 0.000 0.913 35 A CB -0.579 18.439 19.000 0.030 0.000 1.028 35 A HN 1.023 nan 8.150 nan 0.000 0.511 36 W N 0.111 121.434 121.300 0.039 0.000 2.374 36 W HA -0.053 4.575 4.660 -0.053 0.000 0.288 36 W C -1.937 174.620 176.519 0.063 0.000 1.218 36 W CA 1.184 58.559 57.345 0.050 0.000 1.245 36 W CB -1.898 27.584 29.460 0.037 0.000 1.126 36 W HN 0.269 nan 8.180 nan 0.000 0.545 37 P HA -0.070 nan 4.420 nan 0.000 0.237 37 P C 0.975 178.184 177.300 -0.152 0.000 1.178 37 P CA 1.709 64.473 63.100 -0.561 0.000 0.766 37 P CB -0.219 30.962 31.700 -0.864 0.000 0.876 38 E N -0.456 119.712 120.200 -0.052 0.000 2.442 38 E HA -0.054 4.264 4.350 -0.053 0.000 0.195 38 E C 1.455 178.157 176.600 0.171 0.000 1.030 38 E CA 0.150 56.582 56.400 0.054 0.000 0.869 38 E CB -0.105 29.664 29.700 0.114 0.000 0.857 38 E HN 0.413 nan 8.360 nan 0.000 0.505 39 E N 1.540 121.875 120.200 0.225 0.000 2.118 39 E HA -0.249 4.069 4.350 -0.053 0.000 0.195 39 E C 1.924 178.677 176.600 0.255 0.000 0.992 39 E CA 1.417 57.992 56.400 0.291 0.000 0.804 39 E CB -0.127 29.733 29.700 0.266 0.000 0.741 39 E HN 0.261 nan 8.360 nan 0.000 0.458 40 K N 0.735 121.253 120.400 0.195 0.000 2.211 40 K HA -0.162 4.126 4.320 -0.053 0.000 0.204 40 K C 1.343 178.058 176.600 0.193 0.000 1.047 40 K CA 1.818 58.235 56.287 0.216 0.000 0.935 40 K CB -0.364 32.251 32.500 0.192 0.000 0.728 40 K HN 0.129 nan 8.250 nan 0.000 0.452 41 N N -0.330 118.363 118.700 -0.011 0.000 2.381 41 N HA -0.119 4.589 4.740 -0.053 0.000 0.182 41 N C 0.560 175.816 175.510 -0.424 0.000 1.025 41 N CA 0.945 53.830 53.050 -0.275 0.000 0.888 41 N CB -0.047 38.087 38.487 -0.589 0.000 0.965 41 N HN 0.273 nan 8.380 nan 0.000 0.438 42 Y N -0.786 119.614 120.300 0.166 0.000 2.481 42 Y HA 0.163 4.682 4.550 -0.052 0.000 0.247 42 Y C 0.516 176.499 175.900 0.137 0.000 1.151 42 Y CA -0.559 57.611 58.100 0.117 0.000 1.238 42 Y CB -0.324 38.185 38.460 0.083 0.000 1.179 42 Y HN 0.124 nan 8.280 nan 0.000 0.524 43 H N 2.778 121.972 119.070 0.207 0.000 3.070 43 H HA 0.056 4.581 4.556 -0.053 0.000 0.313 43 H C -0.394 175.049 175.328 0.192 0.000 0.997 43 H CA 0.584 56.730 56.048 0.164 0.000 1.438 43 H CB 0.680 30.508 29.762 0.111 0.000 1.455 43 H HN 0.184 nan 8.280 nan 0.000 0.575 44 Q N 5.794 125.368 119.800 -0.376 0.000 2.348 44 Q HA 0.372 4.681 4.340 -0.053 0.000 0.271 44 Q C -2.341 173.520 176.000 -0.231 0.000 1.067 44 Q CA -2.024 53.648 55.803 -0.218 0.000 0.839 44 Q CB 2.117 30.776 28.738 -0.133 0.000 1.354 44 Q HN 0.620 nan 8.270 nan 0.000 0.447 45 P HA 0.265 nan 4.420 nan 0.000 0.276 45 P C -1.249 175.914 177.300 -0.229 0.000 1.244 45 P CA -0.410 62.671 63.100 -0.031 0.000 0.801 45 P CB 0.794 32.535 31.700 0.068 0.000 1.006 46 A N 3.415 126.002 122.820 -0.388 0.000 2.322 46 A HA 0.447 4.736 4.320 -0.053 0.000 0.327 46 A C 0.397 177.860 177.584 -0.202 0.000 1.394 46 A CA -0.774 50.987 52.037 -0.459 0.000 0.921 46 A CB -0.715 17.831 19.000 -0.756 0.000 1.153 46 A HN 0.445 nan 8.150 nan 0.000 0.523 47 I N 2.944 123.432 120.570 -0.137 0.000 2.556 47 I HA 0.050 4.188 4.170 -0.053 0.000 0.284 47 I C 0.127 176.213 176.117 -0.051 0.000 1.114 47 I CA 0.086 61.344 61.300 -0.070 0.000 1.418 47 I CB 0.785 38.754 38.000 -0.051 0.000 1.394 47 I HN 0.471 nan 8.210 nan 0.000 0.552 48 L N 6.315 127.523 121.223 -0.025 0.000 2.380 48 L HA 0.158 4.467 4.340 -0.053 0.000 0.273 48 L C 0.334 177.201 176.870 -0.004 0.000 1.138 48 L CA -0.584 54.249 54.840 -0.012 0.000 0.832 48 L CB 0.325 42.387 42.059 0.006 0.000 1.124 48 L HN 0.704 nan 8.230 nan 0.000 0.454 49 N N 0.787 119.484 118.700 -0.006 0.000 2.364 49 N HA 0.097 4.806 4.740 -0.053 0.000 0.264 49 N C 0.662 176.177 175.510 0.008 0.000 1.263 49 N CA -0.577 52.473 53.050 -0.000 0.000 0.959 49 N CB 0.334 38.818 38.487 -0.004 0.000 1.204 49 N HN 0.434 nan 8.380 nan 0.000 0.550 50 S N -0.705 115.001 115.700 0.010 0.000 2.370 50 S HA -0.225 4.214 4.470 -0.053 0.000 0.226 50 S C 1.796 176.402 174.600 0.010 0.000 1.033 50 S CA 1.491 59.699 58.200 0.012 0.000 1.011 50 S CB -0.688 62.519 63.200 0.011 0.000 0.852 50 S HN 0.726 nan 8.310 nan 0.000 0.457 51 S N 1.526 117.230 115.700 0.007 0.000 2.368 51 S HA -0.082 4.356 4.470 -0.053 0.000 0.225 51 S C 2.031 176.637 174.600 0.009 0.000 1.030 51 S CA 1.238 59.442 58.200 0.007 0.000 0.999 51 S CB -0.474 62.729 63.200 0.005 0.000 0.844 51 S HN 0.534 nan 8.310 nan 0.000 0.459 52 A N 1.289 124.114 122.820 0.009 0.000 1.930 52 A HA 0.134 4.422 4.320 -0.053 0.000 0.217 52 A C 2.237 179.832 177.584 0.018 0.000 1.175 52 A CA 1.240 53.284 52.037 0.012 0.000 0.627 52 A CB -0.713 18.292 19.000 0.008 0.000 0.815 52 A HN 0.578 nan 8.150 nan 0.000 0.443 53 L N -1.019 120.216 121.223 0.019 0.000 2.046 53 L HA -0.188 4.121 4.340 -0.053 0.000 0.208 53 L C 2.866 179.749 176.870 0.023 0.000 1.077 53 L CA 1.422 56.277 54.840 0.025 0.000 0.747 53 L CB -0.482 41.592 42.059 0.026 0.000 0.896 53 L HN 0.362 nan 8.230 nan 0.000 0.432 54 R N -0.416 120.094 120.500 0.016 0.000 2.096 54 R HA -0.213 4.096 4.340 -0.053 0.000 0.235 54 R C 2.269 178.580 176.300 0.018 0.000 1.127 54 R CA 1.371 57.479 56.100 0.014 0.000 0.968 54 R CB -0.336 29.970 30.300 0.009 0.000 0.861 54 R HN 0.455 nan 8.270 nan 0.000 0.440 55 Q N 0.710 120.522 119.800 0.019 0.000 2.084 55 Q HA -0.169 4.139 4.340 -0.053 0.000 0.202 55 Q C 1.922 177.939 176.000 0.028 0.000 0.978 55 Q CA 1.273 57.089 55.803 0.022 0.000 0.844 55 Q CB 0.164 28.914 28.738 0.020 0.000 0.898 55 Q HN 0.216 nan 8.270 nan 0.000 0.426 56 I N 0.917 121.507 120.570 0.033 0.000 2.252 56 I HA -0.188 3.950 4.170 -0.053 0.000 0.245 56 I C 2.470 178.613 176.117 0.043 0.000 1.102 56 I CA 1.286 62.611 61.300 0.042 0.000 1.385 56 I CB -1.864 36.164 38.000 0.048 0.000 1.064 56 I HN 0.232 nan 8.210 nan 0.000 0.414 57 A N 0.575 123.418 122.820 0.038 0.000 1.908 57 A HA -0.182 4.106 4.320 -0.053 0.000 0.218 57 A C 2.136 179.742 177.584 0.036 0.000 1.181 57 A CA 1.464 53.524 52.037 0.037 0.000 0.627 57 A CB -0.463 18.553 19.000 0.027 0.000 0.818 57 A HN 0.375 nan 8.150 nan 0.000 0.445 58 E N -0.621 119.597 120.200 0.030 0.000 2.347 58 E HA -0.059 4.260 4.350 -0.053 0.000 0.196 58 E C 1.825 178.445 176.600 0.033 0.000 1.008 58 E CA 0.856 57.273 56.400 0.028 0.000 0.852 58 E CB -0.368 29.345 29.700 0.022 0.000 0.783 58 E HN 0.591 nan 8.360 nan 0.000 0.505 59 G N 0.514 109.336 108.800 0.037 0.000 3.042 59 G HA2 -0.055 3.874 3.960 -0.053 0.000 0.212 59 G HA3 -0.055 3.874 3.960 -0.053 0.000 0.212 59 G C 0.645 175.574 174.900 0.048 0.000 1.166 59 G CA 0.177 45.301 45.100 0.040 0.000 0.767 59 G HN 0.106 nan 8.290 nan 0.000 0.546 60 T N -0.586 113.999 114.554 0.052 0.000 2.888 60 T HA 0.556 4.875 4.350 -0.053 0.000 0.284 60 T C -0.651 174.087 174.700 0.062 0.000 1.017 60 T CA -0.444 61.692 62.100 0.061 0.000 1.022 60 T CB 1.632 70.541 68.868 0.068 0.000 1.013 60 T HN -0.023 nan 8.240 nan 0.000 0.465 61 S N 4.270 120.012 115.700 0.069 0.000 2.733 61 S HA 0.339 4.777 4.470 -0.053 0.000 0.307 61 S C 0.935 175.596 174.600 0.100 0.000 1.127 61 S CA -0.814 57.429 58.200 0.072 0.000 1.097 61 S CB 0.562 63.800 63.200 0.063 0.000 1.003 61 S HN 0.705 nan 8.310 nan 0.000 0.477 62 I N 5.700 126.337 120.570 0.111 0.000 2.394 62 I HA -0.083 4.055 4.170 -0.053 0.000 0.251 62 I C 2.319 178.564 176.117 0.214 0.000 1.136 62 I CA 2.269 63.675 61.300 0.176 0.000 1.425 62 I CB -0.334 37.764 38.000 0.162 0.000 1.079 62 I HN 0.806 nan 8.210 nan 0.000 0.425 63 S N -0.469 115.304 115.700 0.121 0.000 2.387 63 S HA -0.114 4.324 4.470 -0.053 0.000 0.226 63 S C 1.886 176.580 174.600 0.158 0.000 1.026 63 S CA 0.841 59.108 58.200 0.113 0.000 0.972 63 S CB -0.577 62.641 63.200 0.030 0.000 0.814 63 S HN 0.490 nan 8.310 nan 0.000 0.477 64 E N 1.165 121.437 120.200 0.121 0.000 2.072 64 E HA -0.067 4.252 4.350 -0.053 0.000 0.191 64 E C 2.002 178.676 176.600 0.125 0.000 0.985 64 E CA 1.039 57.502 56.400 0.105 0.000 0.801 64 E CB -0.409 29.336 29.700 0.074 0.000 0.750 64 E HN 0.638 nan 8.360 nan 0.000 0.452 65 M N -0.163 119.522 119.600 0.141 0.000 2.117 65 M HA -0.171 4.277 4.480 -0.053 0.000 0.262 65 M C 2.160 178.540 176.300 0.133 0.000 1.065 65 M CA 1.509 56.880 55.300 0.118 0.000 1.114 65 M CB -0.239 32.432 32.600 0.118 0.000 1.361 65 M HN 0.199 nan 8.290 nan 0.000 0.408 66 W N 1.146 122.459 121.300 0.021 0.000 2.335 66 W HA -0.284 4.344 4.660 -0.054 0.000 0.311 66 W C 2.351 178.875 176.519 0.008 0.000 1.213 66 W CA 2.300 59.654 57.345 0.014 0.000 1.274 66 W CB -0.712 28.755 29.460 0.012 0.000 1.148 66 W HN 0.488 nan 8.180 nan 0.000 0.498 67 Q N -0.281 119.676 119.800 0.262 0.000 2.096 67 Q HA -0.149 4.160 4.340 -0.053 0.000 0.197 67 Q C 1.653 177.699 176.000 0.077 0.000 0.964 67 Q CA 1.414 57.310 55.803 0.154 0.000 0.838 67 Q CB -0.223 28.593 28.738 0.131 0.000 0.906 67 Q HN 0.128 nan 8.270 nan 0.000 0.444 68 N N 0.090 118.839 118.700 0.081 0.000 2.409 68 N HA -0.029 4.680 4.740 -0.053 0.000 0.174 68 N C 0.545 176.131 175.510 0.126 0.000 1.037 68 N CA 0.849 53.947 53.050 0.079 0.000 0.898 68 N CB 0.329 38.855 38.487 0.065 0.000 1.010 68 N HN 0.269 nan 8.380 nan 0.000 0.445 69 D N -0.149 120.305 120.400 0.090 0.000 2.514 69 D HA 0.060 4.669 4.640 -0.053 0.000 0.249 69 D C 1.809 178.156 176.300 0.078 0.000 1.036 69 D CA -0.031 54.054 54.000 0.141 0.000 0.911 69 D CB 0.492 41.319 40.800 0.045 0.000 1.145 69 D HN 0.031 nan 8.370 nan 0.000 0.495 70 L N 1.171 122.340 121.223 -0.089 0.000 2.084 70 L HA 0.042 4.351 4.340 -0.053 0.000 0.202 70 L C 2.146 178.860 176.870 -0.261 0.000 1.074 70 L CA 1.611 56.309 54.840 -0.236 0.000 0.757 70 L CB -0.456 41.301 42.059 -0.504 0.000 0.918 70 L HN -0.152 nan 8.230 nan 0.000 0.444 71 Q N -0.163 119.501 119.800 -0.228 0.000 2.135 71 Q HA -0.172 4.137 4.340 -0.053 0.000 0.204 71 Q C -0.553 175.325 176.000 -0.204 0.000 0.981 71 Q CA 2.131 57.829 55.803 -0.176 0.000 0.856 71 Q CB -1.075 27.623 28.738 -0.066 0.000 0.902 71 Q HN 0.459 nan 8.270 nan 0.000 0.425 72 P HA -0.116 nan 4.420 nan 0.000 0.228 72 P C 0.564 177.624 177.300 -0.400 0.000 1.151 72 P CA 1.081 63.927 63.100 -0.423 0.000 0.770 72 P CB 0.096 31.321 31.700 -0.791 0.000 0.786 73 L N -2.028 119.002 121.223 -0.323 0.000 2.585 73 L HA 0.109 4.418 4.340 -0.053 0.000 0.226 73 L C 0.933 177.723 176.870 -0.134 0.000 1.113 73 L CA 0.021 54.751 54.840 -0.183 0.000 0.876 73 L CB -0.176 41.821 42.059 -0.104 0.000 1.072 73 L HN -0.091 nan 8.230 nan 0.000 0.468 74 L N 3.147 124.277 121.223 -0.154 0.000 2.437 74 L HA 0.256 4.565 4.340 -0.053 0.000 0.243 74 L C -0.118 176.691 176.870 -0.102 0.000 1.346 74 L CA 0.095 54.854 54.840 -0.135 0.000 1.233 74 L CB -0.620 41.354 42.059 -0.141 0.000 1.436 74 L HN 0.206 nan 8.230 nan 0.000 0.416 75 I N -3.175 117.347 120.570 -0.079 0.000 2.994 75 I HA 0.456 4.595 4.170 -0.053 0.000 0.306 75 I C -0.323 175.794 176.117 -0.001 0.000 1.195 75 I CA -1.071 60.204 61.300 -0.042 0.000 1.001 75 I CB 2.029 40.006 38.000 -0.038 0.000 1.244 75 I HN 0.032 nan 8.210 nan 0.000 0.437 76 E N 3.763 123.991 120.200 0.046 0.000 2.415 76 E HA 0.139 4.458 4.350 -0.053 0.000 0.260 76 E C -0.305 176.345 176.600 0.082 0.000 1.016 76 E CA -0.213 56.267 56.400 0.135 0.000 0.924 76 E CB 0.526 30.360 29.700 0.224 0.000 0.961 76 E HN 0.720 nan 8.360 nan 0.000 0.459 77 R N 3.984 124.546 120.500 0.105 0.000 2.583 77 R HA 0.108 4.417 4.340 -0.053 0.000 0.329 77 R C -0.955 175.355 176.300 0.016 0.000 1.166 77 R CA -0.677 55.431 56.100 0.014 0.000 1.264 77 R CB -0.492 29.845 30.300 0.061 0.000 1.324 77 R HN 0.406 nan 8.270 nan 0.000 0.684 78 Y N -0.493 119.865 120.300 0.096 0.000 2.426 78 Y HA 0.514 5.032 4.550 -0.053 0.000 0.344 78 Y C -2.273 173.632 175.900 0.008 0.000 1.256 78 Y CA -2.972 55.161 58.100 0.055 0.000 1.451 78 Y CB -0.308 38.236 38.460 0.140 0.000 1.342 78 Y HN 0.001 nan 8.280 nan 0.000 0.600 79 P HA 0.100 nan 4.420 nan 0.000 0.262 79 P C 0.758 178.002 177.300 -0.094 0.000 1.182 79 P CA 1.960 65.027 63.100 -0.055 0.000 0.761 79 P CB 0.650 32.284 31.700 -0.110 0.000 0.795 80 G N 1.740 110.424 108.800 -0.194 0.000 2.179 80 G HA2 -0.246 3.682 3.960 -0.053 0.000 0.260 80 G HA3 -0.246 3.682 3.960 -0.053 0.000 0.260 80 G C 0.402 175.181 174.900 -0.202 0.000 0.977 80 G CA 0.349 45.338 45.100 -0.186 0.000 0.641 80 G HN 0.802 nan 8.290 nan 0.000 0.533 81 S N 0.053 115.535 115.700 -0.364 0.000 2.645 81 S HA 0.663 5.101 4.470 -0.053 0.000 0.266 81 S C -0.874 173.608 174.600 -0.196 0.000 1.258 81 S CA -0.567 57.364 58.200 -0.448 0.000 0.990 81 S CB 2.139 64.738 63.200 -1.001 0.000 0.967 81 S HN -0.028 nan 8.310 nan 0.000 0.556 82 P HA 0.067 nan 4.420 nan 0.000 0.218 82 P C 1.614 178.930 177.300 0.027 0.000 1.149 82 P CA 1.341 64.425 63.100 -0.027 0.000 0.817 82 P CB -0.413 31.273 31.700 -0.024 0.000 0.785 83 G N -0.781 107.996 108.800 -0.039 0.000 2.443 83 G HA2 -0.223 3.706 3.960 -0.053 0.000 0.219 83 G HA3 -0.223 3.706 3.960 -0.053 0.000 0.219 83 G C 1.807 176.723 174.900 0.026 0.000 1.131 83 G CA 0.867 45.963 45.100 -0.007 0.000 0.775 83 G HN 0.285 nan 8.290 nan 0.000 0.547 84 S N -0.675 115.026 115.700 0.002 0.000 2.368 84 S HA -0.165 4.273 4.470 -0.053 0.000 0.225 84 S C 2.082 176.785 174.600 0.171 0.000 1.030 84 S CA 1.413 59.674 58.200 0.102 0.000 0.999 84 S CB -0.446 62.766 63.200 0.020 0.000 0.844 84 S HN 0.491 nan 8.310 nan 0.000 0.459 85 Y N 2.060 122.367 120.300 0.011 0.000 2.145 85 Y HA -0.024 4.494 4.550 -0.053 0.000 0.286 85 Y C 2.418 178.315 175.900 -0.005 0.000 1.145 85 Y CA 1.382 59.483 58.100 0.002 0.000 1.148 85 Y CB -0.962 37.482 38.460 -0.028 0.000 0.981 85 Y HN 0.310 nan 8.280 nan 0.000 0.507 86 A N 0.424 123.255 122.820 0.017 0.000 1.902 86 A HA -0.123 4.165 4.320 -0.053 0.000 0.217 86 A C 2.415 179.939 177.584 -0.101 0.000 1.181 86 A CA 1.944 53.943 52.037 -0.063 0.000 0.623 86 A CB -1.489 17.519 19.000 0.013 0.000 0.818 86 A HN 0.609 nan 8.150 nan 0.000 0.443 87 A N -0.392 122.407 122.820 -0.035 0.000 1.898 87 A HA -0.139 4.150 4.320 -0.053 0.000 0.216 87 A C 2.235 179.717 177.584 -0.169 0.000 1.181 87 A CA 1.725 53.753 52.037 -0.015 0.000 0.620 87 A CB -0.464 18.624 19.000 0.147 0.000 0.819 87 A HN 0.551 nan 8.150 nan 0.000 0.442 88 R N -0.873 119.478 120.500 -0.247 0.000 2.081 88 R HA -0.148 4.161 4.340 -0.053 0.000 0.235 88 R C 2.244 178.293 176.300 -0.419 0.000 1.131 88 R CA 1.573 57.399 56.100 -0.457 0.000 0.960 88 R CB -0.189 29.915 30.300 -0.326 0.000 0.856 88 R HN 0.474 nan 8.270 nan 0.000 0.436 89 Q N -0.596 118.955 119.800 -0.416 0.000 2.119 89 Q HA -0.201 4.107 4.340 -0.053 0.000 0.201 89 Q C 1.945 177.798 176.000 -0.244 0.000 0.972 89 Q CA 1.809 57.395 55.803 -0.362 0.000 0.847 89 Q CB -0.532 27.962 28.738 -0.406 0.000 0.903 89 Q HN 0.568 nan 8.270 nan 0.000 0.433 90 H N 0.839 119.739 119.070 -0.284 0.000 2.321 90 H HA -0.043 4.482 4.556 -0.053 0.000 0.300 90 H C 1.974 177.123 175.328 -0.299 0.000 1.087 90 H CA 1.790 57.694 56.048 -0.240 0.000 1.319 90 H CB -0.290 29.352 29.762 -0.200 0.000 1.379 90 H HN 0.136 nan 8.280 nan 0.000 0.501 91 I N -0.140 120.106 120.570 -0.540 0.000 2.208 91 I HA -0.310 3.829 4.170 -0.053 0.000 0.245 91 I C 2.478 178.226 176.117 -0.616 0.000 1.097 91 I CA 1.663 62.516 61.300 -0.745 0.000 1.363 91 I CB -0.272 37.142 38.000 -0.978 0.000 1.051 91 I HN 0.372 nan 8.210 nan 0.000 0.413 92 M N -0.383 118.931 119.600 -0.477 0.000 2.132 92 M HA -0.238 4.211 4.480 -0.053 0.000 0.263 92 M C 2.352 178.482 176.300 -0.283 0.000 1.065 92 M CA 1.808 56.899 55.300 -0.347 0.000 1.122 92 M CB -0.422 32.016 32.600 -0.270 0.000 1.365 92 M HN 0.229 nan 8.290 nan 0.000 0.411 93 Q N -0.291 119.346 119.800 -0.273 0.000 2.084 93 Q HA -0.115 4.194 4.340 -0.053 0.000 0.202 93 Q C 2.189 178.057 176.000 -0.219 0.000 0.978 93 Q CA 1.030 56.713 55.803 -0.201 0.000 0.844 93 Q CB -0.066 28.579 28.738 -0.156 0.000 0.898 93 Q HN 0.367 nan 8.270 nan 0.000 0.426 94 R N 0.270 120.569 120.500 -0.335 0.000 2.115 94 R HA -0.046 4.263 4.340 -0.053 0.000 0.230 94 R C 2.062 178.205 176.300 -0.261 0.000 1.111 94 R CA 0.976 56.892 56.100 -0.307 0.000 0.976 94 R CB -0.344 29.687 30.300 -0.448 0.000 0.870 94 R HN 0.359 nan 8.270 nan 0.000 0.445 95 I N 0.813 121.190 120.570 -0.321 0.000 2.333 95 I HA -0.214 3.924 4.170 -0.053 0.000 0.246 95 I C 2.310 178.329 176.117 -0.163 0.000 1.106 95 I CA 0.981 62.074 61.300 -0.345 0.000 1.411 95 I CB -0.190 37.521 38.000 -0.482 0.000 1.082 95 I HN 0.121 nan 8.210 nan 0.000 0.420 96 Q N 0.721 120.446 119.800 -0.125 0.000 2.234 96 Q HA -0.220 4.088 4.340 -0.053 0.000 0.206 96 Q C 2.090 178.084 176.000 -0.010 0.000 0.980 96 Q CA 1.332 57.111 55.803 -0.040 0.000 0.869 96 Q CB -0.216 28.488 28.738 -0.057 0.000 0.912 96 Q HN 0.570 nan 8.270 nan 0.000 0.436 97 R N 0.096 120.575 120.500 -0.035 0.000 2.276 97 R HA 0.045 4.353 4.340 -0.053 0.000 0.203 97 R C 0.421 176.736 176.300 0.024 0.000 1.017 97 R CA 0.116 56.209 56.100 -0.010 0.000 1.010 97 R CB -0.279 30.003 30.300 -0.029 0.000 0.900 97 R HN 0.080 nan 8.270 nan 0.000 0.469 98 L N 1.662 122.917 121.223 0.054 0.000 2.453 98 L HA 0.097 4.405 4.340 -0.053 0.000 0.261 98 L C 1.421 178.366 176.870 0.126 0.000 1.179 98 L CA -0.322 54.585 54.840 0.111 0.000 0.813 98 L CB 0.874 43.050 42.059 0.196 0.000 1.110 98 L HN 0.153 nan 8.230 nan 0.000 0.466 99 Q N 1.448 121.310 119.800 0.104 0.000 2.123 99 Q HA 0.014 4.322 4.340 -0.053 0.000 0.199 99 Q C 0.749 176.783 176.000 0.058 0.000 0.966 99 Q CA 0.768 56.611 55.803 0.068 0.000 0.845 99 Q CB -0.036 28.729 28.738 0.044 0.000 0.907 99 Q HN 0.786 nan 8.270 nan 0.000 0.439 100 A N 1.809 124.670 122.820 0.069 0.000 2.507 100 A HA -0.074 4.214 4.320 -0.053 0.000 0.235 100 A C 0.045 177.570 177.584 -0.098 0.000 1.070 100 A CA -0.013 51.980 52.037 -0.073 0.000 0.768 100 A CB 0.138 19.017 19.000 -0.200 0.000 1.011 100 A HN 0.116 nan 8.150 nan 0.000 0.502 101 D N 1.321 121.597 120.400 -0.206 0.000 2.934 101 D HA 0.157 4.765 4.640 -0.053 0.000 0.237 101 D C -0.630 175.599 176.300 -0.118 0.000 1.158 101 D CA -0.140 53.789 54.000 -0.118 0.000 0.971 101 D CB -0.593 40.143 40.800 -0.107 0.000 1.123 101 D HN 0.416 nan 8.370 nan 0.000 0.467 102 W N 0.611 121.911 121.300 -0.001 0.000 2.251 102 W HA 0.190 4.819 4.660 -0.053 0.000 0.327 102 W C 0.208 176.722 176.519 -0.008 0.000 1.361 102 W CA -0.668 56.675 57.345 -0.003 0.000 1.234 102 W CB 0.723 30.177 29.460 -0.009 0.000 1.212 102 W HN -0.138 nan 8.180 nan 0.000 0.557 103 V N 6.188 126.254 119.914 0.254 0.000 2.347 103 V HA 0.300 4.388 4.120 -0.053 0.000 0.280 103 V C 0.029 176.207 176.094 0.141 0.000 1.021 103 V CA -0.954 61.432 62.300 0.144 0.000 0.847 103 V CB 0.626 32.499 31.823 0.084 0.000 0.990 103 V HN 0.332 nan 8.190 nan 0.000 0.444 104 L N 5.324 126.602 121.223 0.091 0.000 2.289 104 L HA 0.583 4.892 4.340 -0.053 0.000 0.285 104 L C 0.117 177.008 176.870 0.034 0.000 1.049 104 L CA -0.126 54.741 54.840 0.046 0.000 0.804 104 L CB 1.275 43.330 42.059 -0.006 0.000 1.195 104 L HN 0.639 nan 8.230 nan 0.000 0.428 105 E N 3.913 124.134 120.200 0.035 0.000 2.272 105 E HA 0.500 4.819 4.350 -0.053 0.000 0.269 105 E C -1.250 175.381 176.600 0.052 0.000 0.877 105 E CA -0.833 55.594 56.400 0.045 0.000 0.755 105 E CB 2.885 32.617 29.700 0.054 0.000 1.192 105 E HN 0.264 nan 8.360 nan 0.000 0.422 106 I N 2.339 122.947 120.570 0.063 0.000 2.330 106 I HA 0.161 4.299 4.170 -0.053 0.000 0.289 106 I C -0.403 175.798 176.117 0.141 0.000 1.001 106 I CA -0.861 60.492 61.300 0.088 0.000 1.193 106 I CB 1.020 39.058 38.000 0.063 0.000 1.345 106 I HN 0.533 nan 8.210 nan 0.000 0.461 107 D N 5.403 125.926 120.400 0.205 0.000 2.467 107 D HA 0.258 4.867 4.640 -0.053 0.000 0.220 107 D C -0.563 175.951 176.300 0.357 0.000 1.103 107 D CA -0.007 54.163 54.000 0.283 0.000 0.886 107 D CB 0.721 41.716 40.800 0.326 0.000 1.025 107 D HN 0.375 nan 8.370 nan 0.000 0.514 108 T N 4.231 118.946 114.554 0.269 0.000 2.795 108 T HA 0.608 4.927 4.350 -0.053 0.000 0.282 108 T C -0.450 174.377 174.700 0.211 0.000 0.980 108 T CA -0.458 61.759 62.100 0.194 0.000 1.012 108 T CB 0.359 69.288 68.868 0.102 0.000 0.936 108 T HN 0.358 nan 8.240 nan 0.000 0.457 109 F N 0.788 120.714 119.950 -0.041 0.000 2.711 109 F HA 0.764 5.259 4.527 -0.053 0.000 0.313 109 F C -2.154 173.656 175.800 0.017 0.000 1.141 109 F CA -1.705 56.224 58.000 -0.118 0.000 0.941 109 F CB 0.903 39.566 39.000 -0.561 0.000 1.349 109 F HN 0.313 nan 8.300 nan 0.000 0.464 110 L N 1.836 123.131 121.223 0.120 0.000 2.331 110 L HA 0.765 5.073 4.340 -0.053 0.000 0.275 110 L C -0.193 176.798 176.870 0.203 0.000 1.022 110 L CA -0.779 54.103 54.840 0.069 0.000 0.812 110 L CB 1.835 43.891 42.059 -0.005 0.000 1.257 110 L HN 0.877 nan 8.230 nan 0.000 0.435 111 S N 0.922 116.734 115.700 0.188 0.000 2.556 111 S HA 0.385 4.824 4.470 -0.053 0.000 0.271 111 S C -1.067 173.610 174.600 0.128 0.000 1.135 111 S CA -0.632 57.681 58.200 0.190 0.000 0.858 111 S CB 1.982 65.378 63.200 0.326 0.000 1.114 111 S HN 0.542 nan 8.310 nan 0.000 0.468 112 Q N 1.520 121.379 119.800 0.099 0.000 2.340 112 Q HA 0.625 4.934 4.340 -0.053 0.000 0.249 112 Q C -0.102 176.042 176.000 0.240 0.000 0.957 112 Q CA 0.314 56.240 55.803 0.204 0.000 0.882 112 Q CB 0.895 29.742 28.738 0.182 0.000 1.235 112 Q HN 0.843 nan 8.270 nan 0.000 0.439 113 T N -0.378 114.261 114.554 0.143 0.000 2.787 113 T HA 0.517 4.836 4.350 -0.053 0.000 0.297 113 T C -2.227 172.420 174.700 -0.088 0.000 1.221 113 T CA -1.548 60.596 62.100 0.073 0.000 1.006 113 T CB 1.102 69.814 68.868 -0.261 0.000 1.328 113 T HN 0.414 nan 8.240 nan 0.000 0.509 114 P HA 0.051 nan 4.420 nan 0.000 0.223 114 P C 0.069 176.986 177.300 -0.638 0.000 1.144 114 P CA 0.889 63.742 63.100 -0.411 0.000 0.783 114 P CB -0.176 31.221 31.700 -0.505 0.000 0.771 115 Y N -1.320 118.827 120.300 -0.254 0.000 2.607 115 Y HA 0.461 4.979 4.550 -0.053 0.000 0.266 115 Y C 1.591 177.357 175.900 -0.224 0.000 1.178 115 Y CA 0.186 58.121 58.100 -0.274 0.000 1.226 115 Y CB -0.135 38.075 38.460 -0.418 0.000 1.144 115 Y HN -0.083 nan 8.280 nan 0.000 0.528 116 G N -0.482 108.267 108.800 -0.084 0.000 2.631 116 G HA2 -0.228 3.700 3.960 -0.053 0.000 0.504 116 G HA3 -0.228 3.700 3.960 -0.053 0.000 0.504 116 G C -0.695 174.254 174.900 0.082 0.000 1.306 116 G CA -1.169 43.901 45.100 -0.051 0.000 0.897 116 G HN 0.178 nan 8.290 nan 0.000 0.520 117 Y N 0.950 121.212 120.300 -0.063 0.000 2.620 117 Y HA 0.405 4.923 4.550 -0.053 0.000 0.330 117 Y C 1.623 177.463 175.900 -0.101 0.000 1.186 117 Y CA -0.097 57.975 58.100 -0.046 0.000 1.467 117 Y CB 0.466 38.912 38.460 -0.023 0.000 1.262 117 Y HN 0.444 nan 8.280 nan 0.000 0.550 118 R N 1.158 121.684 120.500 0.044 0.000 2.799 118 R HA 0.416 4.724 4.340 -0.053 0.000 0.270 118 R C -1.179 174.989 176.300 -0.220 0.000 1.010 118 R CA -1.019 54.977 56.100 -0.173 0.000 0.916 118 R CB 2.174 32.229 30.300 -0.408 0.000 1.228 118 R HN 0.516 nan 8.270 nan 0.000 0.469 119 S N 0.710 116.182 115.700 -0.380 0.000 2.565 119 S HA 0.723 5.161 4.470 -0.053 0.000 0.290 119 S C -1.235 172.955 174.600 -0.684 0.000 1.150 119 S CA -0.444 57.536 58.200 -0.367 0.000 1.058 119 S CB 0.476 63.545 63.200 -0.219 0.000 1.032 119 S HN 0.358 nan 8.310 nan 0.000 0.510 120 F N 1.178 120.758 119.950 -0.617 0.000 2.613 120 F HA 0.553 5.049 4.527 -0.053 0.000 0.314 120 F C 0.152 175.726 175.800 -0.378 0.000 1.075 120 F CA -0.739 56.931 58.000 -0.550 0.000 0.945 120 F CB 2.529 40.977 39.000 -0.920 0.000 1.310 120 F HN 0.407 nan 8.300 nan 0.000 0.467 121 S N 1.951 117.759 115.700 0.180 0.000 2.789 121 S HA 0.332 4.771 4.470 -0.053 0.000 0.286 121 S C -1.013 173.861 174.600 0.457 0.000 1.153 121 S CA -0.899 57.466 58.200 0.276 0.000 1.084 121 S CB 0.619 63.942 63.200 0.205 0.000 1.036 121 S HN 0.434 nan 8.310 nan 0.000 0.484 122 N N 2.169 121.168 118.700 0.498 0.000 2.503 122 N HA 0.426 5.134 4.740 -0.053 0.000 0.267 122 N C -0.532 175.151 175.510 0.288 0.000 1.214 122 N CA -0.029 53.312 53.050 0.485 0.000 0.959 122 N CB 0.759 39.529 38.487 0.471 0.000 1.142 122 N HN 0.501 nan 8.380 nan 0.000 0.455 123 I N 2.110 122.806 120.570 0.210 0.000 2.378 123 I HA 0.354 4.492 4.170 -0.053 0.000 0.291 123 I C -0.498 175.687 176.117 0.113 0.000 0.992 123 I CA -0.638 60.707 61.300 0.074 0.000 1.154 123 I CB 1.104 39.031 38.000 -0.122 0.000 1.315 123 I HN 0.215 nan 8.210 nan 0.000 0.448 124 I N 5.057 125.667 120.570 0.066 0.000 2.465 124 I HA 0.338 4.477 4.170 -0.053 0.000 0.291 124 I C -0.088 176.059 176.117 0.051 0.000 1.014 124 I CA -0.114 61.206 61.300 0.034 0.000 1.093 124 I CB 2.038 40.046 38.000 0.012 0.000 1.267 124 I HN 0.396 nan 8.210 nan 0.000 0.431 125 S N 3.827 119.567 115.700 0.067 0.000 2.552 125 S HA 0.763 5.202 4.470 -0.053 0.000 0.314 125 S C -0.753 174.051 174.600 0.340 0.000 1.099 125 S CA -0.278 58.006 58.200 0.140 0.000 1.070 125 S CB 0.647 63.804 63.200 -0.072 0.000 0.998 125 S HN 0.621 nan 8.310 nan 0.000 0.474 126 T N 5.501 120.276 114.554 0.368 0.000 2.881 126 T HA 0.468 4.787 4.350 -0.053 0.000 0.290 126 T C -0.700 174.061 174.700 0.102 0.000 1.000 126 T CA -0.523 61.704 62.100 0.212 0.000 0.978 126 T CB 0.991 69.841 68.868 -0.029 0.000 0.997 126 T HN 0.539 nan 8.240 nan 0.000 0.443 127 L N 3.396 124.555 121.223 -0.107 0.000 2.312 127 L HA 0.444 4.752 4.340 -0.053 0.000 0.281 127 L C 0.315 177.184 176.870 -0.002 0.000 1.070 127 L CA -0.810 53.854 54.840 -0.294 0.000 0.805 127 L CB 0.463 42.161 42.059 -0.602 0.000 1.174 127 L HN 0.767 nan 8.230 nan 0.000 0.434 128 N N 2.293 120.980 118.700 -0.021 0.000 2.648 128 N HA -0.139 4.569 4.740 -0.053 0.000 0.265 128 N C -2.168 173.464 175.510 0.203 0.000 1.100 128 N CA -0.072 53.009 53.050 0.051 0.000 0.715 128 N CB -0.652 37.825 38.487 -0.016 0.000 0.881 128 N HN 0.460 nan 8.380 nan 0.000 0.548 129 P HA -0.179 nan 4.420 nan 0.000 0.216 129 P C 1.644 179.081 177.300 0.227 0.000 1.150 129 P CA 1.888 65.060 63.100 0.120 0.000 0.843 129 P CB 0.022 31.760 31.700 0.063 0.000 0.787 130 T N -4.249 110.387 114.554 0.137 0.000 3.100 130 T HA 0.344 4.662 4.350 -0.053 0.000 0.253 130 T C 0.908 175.613 174.700 0.009 0.000 1.118 130 T CA -0.068 62.074 62.100 0.069 0.000 1.058 130 T CB -0.748 68.106 68.868 -0.025 0.000 0.953 130 T HN 0.051 nan 8.240 nan 0.000 0.515 131 A N 1.690 124.551 122.820 0.069 0.000 2.540 131 A HA 0.272 4.560 4.320 -0.053 0.000 0.239 131 A C 1.388 178.964 177.584 -0.012 0.000 1.061 131 A CA -0.234 51.753 52.037 -0.082 0.000 0.758 131 A CB 0.237 19.099 19.000 -0.230 0.000 0.991 131 A HN 0.482 nan 8.150 nan 0.000 0.502 132 K N 1.074 121.316 120.400 -0.264 0.000 2.097 132 K HA -0.088 4.200 4.320 -0.053 0.000 0.205 132 K C 0.386 176.926 176.600 -0.099 0.000 1.050 132 K CA 1.150 57.169 56.287 -0.446 0.000 0.938 132 K CB -0.014 31.756 32.500 -1.216 0.000 0.718 132 K HN 0.690 nan 8.250 nan 0.000 0.442 133 R N 0.318 120.742 120.500 -0.126 0.000 2.637 133 R HA 0.358 4.667 4.340 -0.053 0.000 0.291 133 R C -1.058 175.108 176.300 -0.224 0.000 0.963 133 R CA -0.605 55.499 56.100 0.007 0.000 0.901 133 R CB 1.598 31.913 30.300 0.026 0.000 1.160 133 R HN 0.068 nan 8.270 nan 0.000 0.457 134 H N 0.545 119.618 119.070 0.004 0.000 2.806 134 H HA 0.285 4.809 4.556 -0.053 0.000 0.367 134 H C -1.224 174.044 175.328 -0.101 0.000 1.136 134 H CA -0.861 55.157 56.048 -0.050 0.000 1.178 134 H CB 1.703 31.428 29.762 -0.062 0.000 1.718 134 H HN 0.250 nan 8.280 nan 0.000 0.540 135 L N 3.170 124.356 121.223 -0.061 0.000 2.331 135 L HA 0.483 4.791 4.340 -0.053 0.000 0.278 135 L C -1.110 175.683 176.870 -0.129 0.000 1.106 135 L CA -0.222 54.463 54.840 -0.258 0.000 0.824 135 L CB 0.576 42.383 42.059 -0.421 0.000 1.142 135 L HN 0.446 nan 8.230 nan 0.000 0.443 136 V N 6.596 126.407 119.914 -0.172 0.000 2.409 136 V HA 0.443 4.531 4.120 -0.053 0.000 0.291 136 V C -0.003 175.980 176.094 -0.186 0.000 1.020 136 V CA -0.610 61.595 62.300 -0.157 0.000 0.848 136 V CB 1.401 33.111 31.823 -0.188 0.000 0.990 136 V HN 0.646 nan 8.190 nan 0.000 0.430 137 L N 4.186 125.300 121.223 -0.180 0.000 2.325 137 L HA 0.981 5.289 4.340 -0.053 0.000 0.278 137 L C 0.182 176.874 176.870 -0.296 0.000 1.023 137 L CA -0.386 54.334 54.840 -0.200 0.000 0.811 137 L CB 1.749 43.707 42.059 -0.167 0.000 1.249 137 L HN 0.782 nan 8.230 nan 0.000 0.431 138 A N 1.626 124.291 122.820 -0.257 0.000 2.609 138 A HA 0.876 5.164 4.320 -0.053 0.000 0.291 138 A C -0.981 176.521 177.584 -0.137 0.000 1.096 138 A CA -0.467 51.381 52.037 -0.315 0.000 0.684 138 A CB 1.726 20.589 19.000 -0.229 0.000 1.282 138 A HN 0.990 nan 8.150 nan 0.000 0.412 139 C N -0.878 118.370 119.300 -0.087 0.000 3.284 139 C HA 0.874 5.302 4.460 -0.053 0.000 0.348 139 C C -0.825 174.371 174.990 0.343 0.000 1.448 139 C CA -0.527 58.568 59.018 0.129 0.000 1.223 139 C CB 0.482 28.232 27.740 0.017 0.000 1.588 139 C HN 1.734 nan 8.230 nan 0.000 0.451 140 H N -0.585 118.690 119.070 0.340 0.000 2.458 140 H HA 0.647 5.171 4.556 -0.053 0.000 0.330 140 H C -0.092 175.454 175.328 0.362 0.000 1.111 140 H CA -0.201 56.084 56.048 0.396 0.000 1.245 140 H CB 0.756 30.704 29.762 0.311 0.000 1.456 140 H HN 0.892 nan 8.280 nan 0.000 0.488 141 Y N 0.826 121.330 120.300 0.340 0.000 2.449 141 Y HA 0.178 4.697 4.550 -0.053 0.000 0.254 141 Y C -0.304 175.738 175.900 0.236 0.000 1.140 141 Y CA -0.825 57.401 58.100 0.209 0.000 1.272 141 Y CB -0.068 38.498 38.460 0.177 0.000 1.114 141 Y HN 0.666 nan 8.280 nan 0.000 0.525 142 D N 1.805 122.147 120.400 -0.097 0.000 2.344 142 D HA 0.222 4.830 4.640 -0.053 0.000 0.244 142 D C -0.190 176.254 176.300 0.241 0.000 1.134 142 D CA 0.049 54.019 54.000 -0.051 0.000 0.930 142 D CB 1.775 42.551 40.800 -0.039 0.000 1.175 142 D HN 0.301 nan 8.370 nan 0.000 0.437 143 S N -0.577 115.248 115.700 0.209 0.000 2.568 143 S HA 0.361 4.799 4.470 -0.053 0.000 0.302 143 S C -0.119 174.651 174.600 0.284 0.000 1.082 143 S CA -1.141 57.252 58.200 0.322 0.000 1.009 143 S CB 2.057 65.423 63.200 0.276 0.000 1.069 143 S HN 0.566 nan 8.310 nan 0.000 0.500 144 K N 1.164 121.729 120.400 0.275 0.000 2.448 144 K HA 0.054 4.343 4.320 -0.053 0.000 0.278 144 K C -0.861 175.584 176.600 -0.259 0.000 1.009 144 K CA -0.366 55.809 56.287 -0.187 0.000 0.995 144 K CB 0.140 32.262 32.500 -0.631 0.000 0.917 144 K HN 0.712 nan 8.250 nan 0.000 0.481 145 Y N 4.834 124.845 120.300 -0.481 0.000 2.465 145 Y HA 0.217 4.735 4.550 -0.053 0.000 0.331 145 Y C -1.356 174.096 175.900 -0.746 0.000 1.102 145 Y CA 0.196 57.990 58.100 -0.509 0.000 1.358 145 Y CB 0.246 38.351 38.460 -0.592 0.000 1.213 145 Y HN 0.423 nan 8.280 nan 0.000 0.525 146 F N 3.614 122.754 119.950 -1.351 0.000 2.574 146 F HA 0.298 4.793 4.527 -0.053 0.000 0.313 146 F C -0.190 175.060 175.800 -0.916 0.000 1.130 146 F CA -1.000 56.429 58.000 -0.951 0.000 0.936 146 F CB 1.639 40.363 39.000 -0.460 0.000 1.219 146 F HN 0.512 nan 8.300 nan 0.000 0.445 147 S N 1.579 117.058 115.700 -0.368 0.000 2.572 147 S HA 0.235 4.673 4.470 -0.053 0.000 0.279 147 S C -0.240 174.463 174.600 0.170 0.000 1.341 147 S CA -0.557 57.612 58.200 -0.051 0.000 1.043 147 S CB 0.002 63.263 63.200 0.103 0.000 0.887 147 S HN 0.689 nan 8.310 nan 0.000 0.516 148 H N 0.712 119.837 119.070 0.091 0.000 3.001 148 H HA 0.099 4.623 4.556 -0.053 0.000 0.334 148 H C -0.844 174.594 175.328 0.184 0.000 1.034 148 H CA 0.159 56.281 56.048 0.124 0.000 1.420 148 H CB 0.397 30.213 29.762 0.090 0.000 1.405 148 H HN 0.763 nan 8.280 nan 0.000 0.593 149 W N 4.565 125.928 121.300 0.105 0.000 2.499 149 W HA 0.214 4.843 4.660 -0.051 0.000 0.320 149 W C -0.516 176.019 176.519 0.026 0.000 1.010 149 W CA -0.841 56.531 57.345 0.045 0.000 1.267 149 W CB 0.328 29.787 29.460 -0.003 0.000 1.316 149 W HN 0.765 nan 8.180 nan 0.000 0.431 150 N N 6.070 124.433 118.700 -0.561 0.000 2.727 150 N HA -0.336 4.372 4.740 -0.053 0.000 0.249 150 N C -0.026 175.340 175.510 -0.240 0.000 1.048 150 N CA 0.837 53.543 53.050 -0.574 0.000 0.714 150 N CB -0.844 36.980 38.487 -1.106 0.000 0.959 150 N HN 0.718 nan 8.380 nan 0.000 0.544 151 N N -1.790 116.853 118.700 -0.095 0.000 2.828 151 N HA -0.179 4.529 4.740 -0.053 0.000 0.248 151 N C -0.496 174.992 175.510 -0.037 0.000 1.044 151 N CA 1.363 54.389 53.050 -0.038 0.000 0.851 151 N CB -0.610 37.845 38.487 -0.053 0.000 1.136 151 N HN 0.589 nan 8.380 nan 0.000 0.572 152 R N 0.145 120.659 120.500 0.023 0.000 2.598 152 R HA 0.694 5.003 4.340 -0.053 0.000 0.279 152 R C -0.131 176.166 176.300 -0.004 0.000 0.984 152 R CA -0.657 55.468 56.100 0.041 0.000 0.999 152 R CB 1.843 32.243 30.300 0.168 0.000 1.114 152 R HN -0.146 nan 8.270 nan 0.000 0.493 153 V N 2.781 122.656 119.914 -0.064 0.000 2.656 153 V HA 0.274 4.362 4.120 -0.053 0.000 0.307 153 V C -0.827 175.300 176.094 0.055 0.000 1.051 153 V CA -0.852 61.398 62.300 -0.083 0.000 0.893 153 V CB 1.781 33.449 31.823 -0.258 0.000 0.999 153 V HN 0.564 nan 8.190 nan 0.000 0.426 154 F N 5.352 125.304 119.950 0.004 0.000 2.445 154 F HA 0.426 4.921 4.527 -0.054 0.000 0.359 154 F C 0.907 176.741 175.800 0.057 0.000 1.101 154 F CA -0.054 57.953 58.000 0.010 0.000 1.177 154 F CB 1.411 40.468 39.000 0.096 0.000 1.110 154 F HN 0.331 nan 8.300 nan 0.000 0.522 155 V N 3.293 122.859 119.914 -0.581 0.000 3.477 155 V HA 0.389 4.477 4.120 -0.053 0.000 0.297 155 V C 0.966 176.712 176.094 -0.580 0.000 1.433 155 V CA 0.145 62.199 62.300 -0.411 0.000 1.052 155 V CB -0.333 31.356 31.823 -0.224 0.000 0.895 155 V HN 1.258 nan 8.190 nan 0.000 0.438 156 G N 1.275 109.316 108.800 -1.265 0.000 2.372 156 G HA2 -0.156 3.772 3.960 -0.053 0.000 0.290 156 G HA3 -0.156 3.772 3.960 -0.053 0.000 0.290 156 G C 0.981 175.719 174.900 -0.271 0.000 0.965 156 G CA 0.739 45.430 45.100 -0.682 0.000 1.263 156 G HN 1.405 nan 8.290 nan 0.000 0.498 157 A N 0.603 123.274 122.820 -0.249 0.000 1.877 157 A HA 0.041 4.329 4.320 -0.053 0.000 0.216 157 A C 2.658 180.185 177.584 -0.095 0.000 1.186 157 A CA 2.722 54.665 52.037 -0.157 0.000 0.620 157 A CB -0.638 18.287 19.000 -0.124 0.000 0.822 157 A HN 1.641 nan 8.150 nan 0.000 0.443 158 T N -3.493 111.043 114.554 -0.030 0.000 3.088 158 T HA 0.077 4.395 4.350 -0.053 0.000 0.259 158 T C 0.293 175.016 174.700 0.039 0.000 1.122 158 T CA 0.983 63.092 62.100 0.014 0.000 1.095 158 T CB -0.007 68.900 68.868 0.065 0.000 0.930 158 T HN 0.277 nan 8.240 nan 0.000 0.508 159 D N 0.824 121.260 120.400 0.059 0.000 2.412 159 D HA 0.375 4.984 4.640 -0.053 0.000 0.276 159 D C -0.836 175.504 176.300 0.066 0.000 1.196 159 D CA -0.511 53.581 54.000 0.154 0.000 0.905 159 D CB 0.529 41.539 40.800 0.350 0.000 1.081 159 D HN 0.057 nan 8.370 nan 0.000 0.502 160 S N 1.144 116.697 115.700 -0.246 0.000 2.474 160 S HA 0.387 4.825 4.470 -0.053 0.000 0.224 160 S C 1.209 175.735 174.600 -0.124 0.000 1.209 160 S CA -0.086 57.981 58.200 -0.222 0.000 1.212 160 S CB 0.941 63.897 63.200 -0.406 0.000 1.137 160 S HN 0.485 nan 8.310 nan 0.000 0.446 161 A N 0.778 123.541 122.820 -0.095 0.000 1.902 161 A HA -0.022 4.266 4.320 -0.053 0.000 0.217 161 A C 2.031 179.560 177.584 -0.091 0.000 1.181 161 A CA 1.594 53.582 52.037 -0.082 0.000 0.623 161 A CB -0.598 18.328 19.000 -0.124 0.000 0.818 161 A HN 0.450 nan 8.150 nan 0.000 0.443 162 V N 0.406 120.254 119.914 -0.109 0.000 2.261 162 V HA -0.163 3.926 4.120 -0.053 0.000 0.246 162 V C -0.061 176.006 176.094 -0.046 0.000 1.047 162 V CA 2.560 64.793 62.300 -0.111 0.000 1.015 162 V CB -1.453 30.310 31.823 -0.100 0.000 0.642 162 V HN 0.343 nan 8.190 nan 0.000 0.446 163 P HA -0.153 nan 4.420 nan 0.000 0.216 163 P C 1.840 179.156 177.300 0.025 0.000 1.153 163 P CA 1.761 64.862 63.100 0.001 0.000 0.858 163 P CB -0.201 31.501 31.700 0.003 0.000 0.789 164 C N -0.806 118.534 119.300 0.066 0.000 2.432 164 C HA -0.089 4.339 4.460 -0.053 0.000 0.277 164 C C 2.889 177.966 174.990 0.144 0.000 1.249 164 C CA 1.341 60.483 59.018 0.206 0.000 1.725 164 C CB -1.811 26.049 27.740 0.200 0.000 2.028 164 C HN 0.234 nan 8.230 nan 0.000 0.477 165 A N -0.062 122.782 122.820 0.039 0.000 1.933 165 A HA -0.162 4.126 4.320 -0.053 0.000 0.218 165 A C 2.113 179.705 177.584 0.013 0.000 1.175 165 A CA 1.755 53.795 52.037 0.004 0.000 0.628 165 A CB -0.548 18.406 19.000 -0.077 0.000 0.814 165 A HN 0.630 nan 8.150 nan 0.000 0.444 166 M N -1.341 118.266 119.600 0.012 0.000 2.159 166 M HA -0.128 4.321 4.480 -0.053 0.000 0.263 166 M C 2.342 178.654 176.300 0.020 0.000 1.063 166 M CA 1.661 56.973 55.300 0.020 0.000 1.110 166 M CB -0.415 32.194 32.600 0.015 0.000 1.374 166 M HN 0.408 nan 8.290 nan 0.000 0.411 167 M N -0.161 119.449 119.600 0.018 0.000 2.132 167 M HA -0.159 4.290 4.480 -0.053 0.000 0.263 167 M C 2.053 178.365 176.300 0.020 0.000 1.065 167 M CA 1.464 56.760 55.300 -0.008 0.000 1.122 167 M CB -0.348 32.197 32.600 -0.092 0.000 1.365 167 M HN 0.257 nan 8.290 nan 0.000 0.411 168 L N -0.343 120.906 121.223 0.045 0.000 2.056 168 L HA -0.196 4.113 4.340 -0.053 0.000 0.207 168 L C 2.516 179.373 176.870 -0.021 0.000 1.078 168 L CA 1.162 55.983 54.840 -0.032 0.000 0.749 168 L CB -0.655 41.354 42.059 -0.084 0.000 0.901 168 L HN 0.267 nan 8.230 nan 0.000 0.433 169 E N 0.897 121.103 120.200 0.010 0.000 2.150 169 E HA -0.240 4.078 4.350 -0.053 0.000 0.193 169 E C 2.095 178.722 176.600 0.045 0.000 0.985 169 E CA 1.165 57.583 56.400 0.031 0.000 0.814 169 E CB -0.288 29.441 29.700 0.047 0.000 0.752 169 E HN 0.421 nan 8.360 nan 0.000 0.466 170 L N -0.398 120.852 121.223 0.046 0.000 2.093 170 L HA -0.021 4.287 4.340 -0.053 0.000 0.208 170 L C 2.270 179.198 176.870 0.096 0.000 1.085 170 L CA 1.642 56.523 54.840 0.068 0.000 0.755 170 L CB -0.463 41.633 42.059 0.063 0.000 0.904 170 L HN 0.234 nan 8.230 nan 0.000 0.435 171 A N -0.059 122.807 122.820 0.078 0.000 1.933 171 A HA -0.233 4.056 4.320 -0.053 0.000 0.218 171 A C 2.485 180.154 177.584 0.142 0.000 1.175 171 A CA 1.712 53.838 52.037 0.148 0.000 0.628 171 A CB -0.632 18.344 19.000 -0.041 0.000 0.814 171 A HN 0.522 nan 8.150 nan 0.000 0.444 172 R N -0.411 120.130 120.500 0.067 0.000 2.062 172 R HA -0.058 4.250 4.340 -0.053 0.000 0.231 172 R C 2.332 178.678 176.300 0.075 0.000 1.136 172 R CA 1.390 57.528 56.100 0.064 0.000 0.948 172 R CB -0.423 29.896 30.300 0.033 0.000 0.845 172 R HN 0.413 nan 8.270 nan 0.000 0.430 173 A N 0.959 123.821 122.820 0.072 0.000 1.972 173 A HA -0.069 4.219 4.320 -0.053 0.000 0.219 173 A C 1.906 179.535 177.584 0.075 0.000 1.169 173 A CA 1.060 53.138 52.037 0.069 0.000 0.635 173 A CB -0.241 18.799 19.000 0.067 0.000 0.810 173 A HN 0.363 nan 8.150 nan 0.000 0.446 174 L N -0.669 120.610 121.223 0.094 0.000 2.653 174 L HA 0.085 4.393 4.340 -0.053 0.000 0.231 174 L C 1.461 178.390 176.870 0.099 0.000 1.153 174 L CA 0.154 55.050 54.840 0.093 0.000 0.933 174 L CB -0.149 41.974 42.059 0.106 0.000 1.175 174 L HN 0.262 nan 8.230 nan 0.000 0.473 175 D N 1.497 121.962 120.400 0.109 0.000 2.116 175 D HA -0.261 4.347 4.640 -0.053 0.000 0.193 175 D C 2.146 178.485 176.300 0.065 0.000 0.998 175 D CA 1.537 55.606 54.000 0.116 0.000 0.836 175 D CB 0.290 41.160 40.800 0.117 0.000 0.951 175 D HN 0.166 nan 8.370 nan 0.000 0.449 176 K N 0.092 120.522 120.400 0.050 0.000 2.057 176 K HA -0.162 4.126 4.320 -0.053 0.000 0.207 176 K C 2.035 178.646 176.600 0.019 0.000 1.049 176 K CA 1.200 57.505 56.287 0.030 0.000 0.931 176 K CB 0.061 32.577 32.500 0.027 0.000 0.714 176 K HN 0.023 nan 8.250 nan 0.000 0.440 177 K N 0.456 120.872 120.400 0.027 0.000 2.097 177 K HA -0.078 4.210 4.320 -0.053 0.000 0.205 177 K C 2.070 178.671 176.600 0.001 0.000 1.050 177 K CA 1.254 57.552 56.287 0.018 0.000 0.938 177 K CB -0.058 32.461 32.500 0.031 0.000 0.718 177 K HN 0.145 nan 8.250 nan 0.000 0.442 178 L N 0.653 121.878 121.223 0.002 0.000 2.141 178 L HA -0.139 4.170 4.340 -0.053 0.000 0.209 178 L C 2.272 179.081 176.870 -0.102 0.000 1.094 178 L CA 0.286 55.093 54.840 -0.055 0.000 0.763 178 L CB -0.361 41.670 42.059 -0.048 0.000 0.908 178 L HN 0.167 nan 8.230 nan 0.000 0.437 179 L N 0.202 121.388 121.223 -0.061 0.000 2.187 179 L HA -0.210 4.098 4.340 -0.053 0.000 0.213 179 L C 2.704 179.537 176.870 -0.062 0.000 1.100 179 L CA 2.036 56.836 54.840 -0.065 0.000 0.765 179 L CB -0.562 41.482 42.059 -0.025 0.000 0.904 179 L HN 0.356 nan 8.230 nan 0.000 0.437 180 S N -1.487 114.186 115.700 -0.046 0.000 2.474 180 S HA -0.115 4.323 4.470 -0.053 0.000 0.235 180 S C 1.840 176.407 174.600 -0.053 0.000 0.997 180 S CA 0.955 59.132 58.200 -0.039 0.000 0.949 180 S CB -0.781 62.406 63.200 -0.021 0.000 0.766 180 S HN 0.542 nan 8.310 nan 0.000 0.517 181 L N 0.588 121.764 121.223 -0.079 0.000 2.478 181 L HA 0.189 4.497 4.340 -0.053 0.000 0.223 181 L C 1.616 178.428 176.870 -0.097 0.000 1.140 181 L CA 0.334 55.118 54.840 -0.093 0.000 0.842 181 L CB -0.344 41.639 42.059 -0.127 0.000 0.953 181 L HN 0.306 nan 8.230 nan 0.000 0.452 190 D N 2.233 122.566 120.400 -0.111 0.000 2.688 190 D HA 0.274 4.882 4.640 -0.053 0.000 0.228 190 D C -0.771 175.407 176.300 -0.204 0.000 1.116 190 D CA 0.085 53.989 54.000 -0.159 0.000 1.023 190 D CB -0.046 40.641 40.800 -0.188 0.000 1.100 190 D HN 0.184 nan 8.370 nan 0.000 0.487 191 L N 0.892 121.989 121.223 -0.210 0.000 2.436 191 L HA 0.612 4.920 4.340 -0.053 0.000 0.268 191 L C -0.859 175.851 176.870 -0.267 0.000 0.974 191 L CA -0.221 54.467 54.840 -0.253 0.000 0.826 191 L CB 1.936 43.867 42.059 -0.214 0.000 1.291 191 L HN 0.018 nan 8.230 nan 0.000 0.406 192 S N 3.189 118.647 115.700 -0.404 0.000 2.998 192 S HA 0.796 5.234 4.470 -0.053 0.000 0.321 192 S C -1.835 172.706 174.600 -0.097 0.000 1.171 192 S CA -0.495 57.546 58.200 -0.265 0.000 0.882 192 S CB 1.006 64.046 63.200 -0.266 0.000 1.301 192 S HN 0.748 nan 8.310 nan 0.000 0.629 193 L N 2.102 123.359 121.223 0.057 0.000 2.346 193 L HA 0.711 5.019 4.340 -0.053 0.000 0.274 193 L C -0.735 176.280 176.870 0.242 0.000 1.007 193 L CA -0.015 54.901 54.840 0.128 0.000 0.818 193 L CB 1.686 43.791 42.059 0.075 0.000 1.284 193 L HN 0.770 nan 8.230 nan 0.000 0.424 194 Q N 3.657 123.564 119.800 0.178 0.000 2.359 194 Q HA 0.669 4.977 4.340 -0.053 0.000 0.274 194 Q C -2.089 173.934 176.000 0.038 0.000 1.074 194 Q CA -0.698 55.176 55.803 0.118 0.000 0.810 194 Q CB 1.996 30.673 28.738 -0.101 0.000 1.342 194 Q HN 0.735 nan 8.270 nan 0.000 0.427 195 L N 4.258 125.484 121.223 0.005 0.000 2.346 195 L HA 0.627 4.936 4.340 -0.053 0.000 0.276 195 L C -0.691 175.968 176.870 -0.351 0.000 1.006 195 L CA -0.798 53.888 54.840 -0.258 0.000 0.817 195 L CB 1.752 43.614 42.059 -0.327 0.000 1.272 195 L HN 0.591 nan 8.230 nan 0.000 0.421 196 I N 2.398 122.623 120.570 -0.574 0.000 2.465 196 I HA 0.374 4.513 4.170 -0.053 0.000 0.291 196 I C -1.131 174.511 176.117 -0.792 0.000 1.014 196 I CA -0.260 60.687 61.300 -0.589 0.000 1.093 196 I CB 2.009 39.559 38.000 -0.749 0.000 1.267 196 I HN 0.355 nan 8.210 nan 0.000 0.431 197 F N 5.877 125.646 119.950 -0.302 0.000 2.382 197 F HA 0.448 4.944 4.527 -0.052 0.000 0.361 197 F C -0.263 175.628 175.800 0.152 0.000 1.109 197 F CA -0.585 57.377 58.000 -0.063 0.000 1.031 197 F CB 0.658 39.611 39.000 -0.079 0.000 1.234 197 F HN 0.165 nan 8.300 nan 0.000 0.445 198 F N 1.698 121.926 119.950 0.462 0.000 2.443 198 F HA 0.211 4.706 4.527 -0.053 0.000 0.353 198 F C 0.713 176.762 175.800 0.414 0.000 1.101 198 F CA -0.404 57.855 58.000 0.430 0.000 1.226 198 F CB 0.398 39.591 39.000 0.321 0.000 1.140 198 F HN 0.362 nan 8.300 nan 0.000 0.557 199 D N 0.783 121.533 120.400 0.584 0.000 2.340 199 D HA 0.382 4.991 4.640 -0.053 0.000 0.251 199 D C 0.872 177.391 176.300 0.366 0.000 1.080 199 D CA 0.285 54.431 54.000 0.242 0.000 0.971 199 D CB 1.460 42.469 40.800 0.349 0.000 1.137 199 D HN 0.741 nan 8.370 nan 0.000 0.475 200 G N 2.224 111.213 108.800 0.315 0.000 2.283 200 G HA2 -0.348 3.580 3.960 -0.053 0.000 0.280 200 G HA3 -0.348 3.580 3.960 -0.053 0.000 0.280 200 G C 0.804 175.856 174.900 0.253 0.000 1.029 200 G CA 1.144 46.473 45.100 0.381 0.000 0.840 200 G HN 0.700 nan 8.290 nan 0.000 0.505 201 D N -0.295 120.163 120.400 0.096 0.000 2.117 201 D HA -0.049 4.560 4.640 -0.053 0.000 0.198 201 D C 1.268 177.533 176.300 -0.059 0.000 0.982 201 D CA 1.186 55.158 54.000 -0.046 0.000 0.828 201 D CB 0.120 40.745 40.800 -0.291 0.000 0.967 201 D HN 0.506 nan 8.370 nan 0.000 0.464 202 E N 0.374 120.507 120.200 -0.111 0.000 2.373 202 E HA 0.345 4.663 4.350 -0.053 0.000 0.263 202 E C -0.216 176.349 176.600 -0.058 0.000 1.073 202 E CA -0.306 56.037 56.400 -0.094 0.000 0.894 202 E CB 1.262 30.855 29.700 -0.178 0.000 1.008 202 E HN 0.305 nan 8.360 nan 0.000 0.420 203 A N 2.089 124.898 122.820 -0.018 0.000 2.407 203 A HA 0.161 4.450 4.320 -0.053 0.000 0.248 203 A C 0.463 177.988 177.584 -0.099 0.000 1.082 203 A CA -0.195 51.858 52.037 0.027 0.000 0.785 203 A CB -0.024 19.016 19.000 0.066 0.000 1.020 203 A HN 0.623 nan 8.150 nan 0.000 0.489 204 F N 0.789 120.816 119.950 0.128 0.000 2.325 204 F HA -0.005 4.491 4.527 -0.052 0.000 0.299 204 F C 1.330 177.138 175.800 0.014 0.000 1.090 204 F CA 1.187 59.247 58.000 0.100 0.000 1.392 204 F CB -0.157 38.959 39.000 0.192 0.000 1.053 204 F HN 0.417 nan 8.300 nan 0.000 0.521 205 L N -2.296 118.991 121.223 0.106 0.000 2.644 205 L HA 0.262 4.571 4.340 -0.053 0.000 0.213 205 L C 0.199 176.980 176.870 -0.149 0.000 1.622 205 L CA -0.754 54.070 54.840 -0.027 0.000 2.969 205 L CB -0.374 41.692 42.059 0.011 0.000 2.760 205 L HN -0.209 nan 8.230 nan 0.000 0.871 206 H N -1.264 117.843 119.070 0.060 0.000 2.533 206 H HA 0.096 4.621 4.556 -0.052 0.000 0.343 206 H C -1.250 174.179 175.328 0.169 0.000 1.160 206 H CA -0.931 55.194 56.048 0.127 0.000 1.218 206 H CB 1.461 31.319 29.762 0.160 0.000 1.566 206 H HN 0.362 nan 8.280 nan 0.000 0.522 207 W N 3.157 124.596 121.300 0.230 0.000 2.391 207 W HA 0.079 4.710 4.660 -0.048 0.000 0.339 207 W C -0.236 176.346 176.519 0.105 0.000 1.252 207 W CA 0.769 58.202 57.345 0.147 0.000 1.304 207 W CB 0.324 29.889 29.460 0.174 0.000 1.179 207 W HN 0.480 nan 8.180 nan 0.000 0.567 208 S N 4.093 119.110 115.700 -1.137 0.000 2.596 208 S HA 0.495 4.934 4.470 -0.053 0.000 0.270 208 S C -2.329 171.300 174.600 -1.617 0.000 1.155 208 S CA -1.340 56.018 58.200 -1.404 0.000 0.827 208 S CB 2.116 64.989 63.200 -0.544 0.000 1.130 208 S HN 0.283 nan 8.310 nan 0.000 0.467 209 P HA -0.053 nan 4.420 nan 0.000 0.218 209 P C 0.799 177.842 177.300 -0.429 0.000 1.148 209 P CA 1.378 64.130 63.100 -0.581 0.000 0.822 209 P CB 0.043 31.572 31.700 -0.286 0.000 0.784 210 Q N -1.691 117.873 119.800 -0.393 0.000 2.402 210 Q HA 0.054 4.362 4.340 -0.053 0.000 0.206 210 Q C 0.388 176.186 176.000 -0.337 0.000 0.919 210 Q CA 0.627 56.258 55.803 -0.286 0.000 0.923 210 Q CB -0.234 28.405 28.738 -0.166 0.000 1.048 210 Q HN 0.138 nan 8.270 nan 0.000 0.515 211 D N 0.802 120.978 120.400 -0.374 0.000 2.460 211 D HA 0.358 4.966 4.640 -0.053 0.000 0.268 211 D C -1.132 174.964 176.300 -0.339 0.000 1.153 211 D CA -0.291 53.577 54.000 -0.221 0.000 0.929 211 D CB -0.022 40.767 40.800 -0.018 0.000 1.015 211 D HN 0.082 nan 8.370 nan 0.000 0.502 212 S N 0.948 116.265 115.700 -0.639 0.000 2.727 212 S HA 0.179 4.618 4.470 -0.053 0.000 0.275 212 S C -0.187 174.130 174.600 -0.473 0.000 0.995 212 S CA -0.921 57.075 58.200 -0.342 0.000 0.893 212 S CB -0.177 62.971 63.200 -0.087 0.000 1.135 212 S HN 0.414 nan 8.310 nan 0.000 0.460 213 L N 0.270 121.376 121.223 -0.194 0.000 3.781 213 L HA -0.283 4.025 4.340 -0.053 0.000 0.426 213 L C 0.866 177.611 176.870 -0.208 0.000 1.197 213 L CA 0.669 55.405 54.840 -0.174 0.000 0.907 213 L CB -2.329 39.635 42.059 -0.158 0.000 1.812 213 L HN 0.815 nan 8.230 nan 0.000 0.956 214 Y N 0.357 120.584 120.300 -0.121 0.000 2.114 214 Y HA -0.162 4.356 4.550 -0.052 0.000 0.284 214 Y C 2.449 178.338 175.900 -0.019 0.000 1.143 214 Y CA 2.050 60.031 58.100 -0.199 0.000 1.135 214 Y CB -0.436 37.605 38.460 -0.698 0.000 0.980 214 Y HN 0.375 nan 8.280 nan 0.000 0.499 215 G N -0.890 108.099 108.800 0.314 0.000 2.402 215 G HA2 -0.229 3.699 3.960 -0.053 0.000 0.216 215 G HA3 -0.229 3.699 3.960 -0.053 0.000 0.216 215 G C 1.793 176.849 174.900 0.261 0.000 1.162 215 G CA 1.192 46.581 45.100 0.481 0.000 0.777 215 G HN 0.478 nan 8.290 nan 0.000 0.539 216 S N 0.397 116.067 115.700 -0.050 0.000 2.395 216 S HA 0.039 4.477 4.470 -0.053 0.000 0.225 216 S C 2.204 176.658 174.600 -0.243 0.000 1.027 216 S CA 0.632 58.671 58.200 -0.267 0.000 0.965 216 S CB -0.226 62.531 63.200 -0.738 0.000 0.812 216 S HN 0.373 nan 8.310 nan 0.000 0.482 217 R N 0.300 120.657 120.500 -0.237 0.000 2.075 217 R HA -0.080 4.229 4.340 -0.053 0.000 0.232 217 R C 2.464 178.590 176.300 -0.291 0.000 1.126 217 R CA 1.642 57.575 56.100 -0.277 0.000 0.963 217 R CB -0.538 29.627 30.300 -0.225 0.000 0.858 217 R HN 0.673 nan 8.270 nan 0.000 0.435 218 H N 0.557 119.387 119.070 -0.400 0.000 2.326 218 H HA -0.108 4.416 4.556 -0.053 0.000 0.301 218 H C 1.870 176.979 175.328 -0.365 0.000 1.081 218 H CA 1.565 57.284 56.048 -0.549 0.000 1.334 218 H CB -0.085 28.898 29.762 -1.299 0.000 1.385 218 H HN 0.065 nan 8.280 nan 0.000 0.504 219 L N 0.401 121.491 121.223 -0.221 0.000 2.093 219 L HA 0.086 4.394 4.340 -0.053 0.000 0.208 219 L C 2.445 179.203 176.870 -0.187 0.000 1.085 219 L CA 1.788 56.579 54.840 -0.082 0.000 0.755 219 L CB -1.250 41.029 42.059 0.366 0.000 0.904 219 L HN 0.428 nan 8.230 nan 0.000 0.435 220 A N -0.445 122.102 122.820 -0.455 0.000 1.908 220 A HA -0.132 4.157 4.320 -0.053 0.000 0.218 220 A C 2.437 179.741 177.584 -0.468 0.000 1.181 220 A CA 1.842 53.367 52.037 -0.854 0.000 0.627 220 A CB -1.092 17.061 19.000 -1.412 0.000 0.818 220 A HN 0.545 nan 8.150 nan 0.000 0.445 221 A N -0.479 122.088 122.820 -0.421 0.000 1.930 221 A HA -0.111 4.178 4.320 -0.053 0.000 0.217 221 A C 2.128 179.540 177.584 -0.287 0.000 1.175 221 A CA 1.851 53.694 52.037 -0.323 0.000 0.627 221 A CB -0.393 18.424 19.000 -0.304 0.000 0.815 221 A HN 0.552 nan 8.150 nan 0.000 0.443 222 K N -0.763 119.420 120.400 -0.361 0.000 2.057 222 K HA -0.062 4.226 4.320 -0.053 0.000 0.206 222 K C 2.036 178.543 176.600 -0.156 0.000 1.050 222 K CA 1.587 57.707 56.287 -0.280 0.000 0.935 222 K CB -0.238 32.042 32.500 -0.366 0.000 0.715 222 K HN 0.484 nan 8.250 nan 0.000 0.439 223 M N 0.070 119.591 119.600 -0.131 0.000 2.229 223 M HA -0.084 4.364 4.480 -0.053 0.000 0.264 223 M C 2.220 178.462 176.300 -0.097 0.000 1.063 223 M CA 1.379 56.639 55.300 -0.066 0.000 1.114 223 M CB -0.102 32.511 32.600 0.023 0.000 1.387 223 M HN 0.246 nan 8.290 nan 0.000 0.420 224 A N -0.010 122.724 122.820 -0.144 0.000 2.067 224 A HA -0.089 4.199 4.320 -0.053 0.000 0.219 224 A C 2.037 179.543 177.584 -0.128 0.000 1.158 224 A CA 1.747 53.686 52.037 -0.162 0.000 0.661 224 A CB -0.543 18.354 19.000 -0.172 0.000 0.801 224 A HN 0.553 nan 8.150 nan 0.000 0.452 225 S N -1.550 114.088 115.700 -0.105 0.000 2.575 225 S HA 0.248 4.687 4.470 -0.053 0.000 0.237 225 S C 0.072 174.650 174.600 -0.036 0.000 0.975 225 S CA -0.087 58.072 58.200 -0.068 0.000 0.960 225 S CB -0.146 63.010 63.200 -0.074 0.000 0.822 225 S HN 0.158 nan 8.310 nan 0.000 0.472 226 T N 4.694 119.231 114.554 -0.027 0.000 2.791 226 T HA 0.496 4.815 4.350 -0.053 0.000 0.288 226 T C -2.951 171.785 174.700 0.060 0.000 0.999 226 T CA -1.472 60.637 62.100 0.015 0.000 0.952 226 T CB 1.548 70.424 68.868 0.014 0.000 0.938 226 T HN 0.071 nan 8.240 nan 0.000 0.444 227 P HA 0.267 nan 4.420 nan 0.000 0.268 227 P C -0.800 176.623 177.300 0.204 0.000 1.205 227 P CA -0.009 63.166 63.100 0.125 0.000 0.771 227 P CB 0.380 32.135 31.700 0.092 0.000 0.858 228 H N 1.918 121.069 119.070 0.137 0.000 3.029 228 H HA 0.382 4.906 4.556 -0.053 0.000 0.358 228 H C -2.786 172.684 175.328 0.236 0.000 1.129 228 H CA -1.870 54.266 56.048 0.147 0.000 1.230 228 H CB 1.548 31.405 29.762 0.159 0.000 1.827 228 H HN 0.203 nan 8.280 nan 0.000 0.530 229 P HA 0.169 nan 4.420 nan 0.000 0.273 229 P C -2.593 174.574 177.300 -0.221 0.000 1.250 229 P CA -1.495 61.147 63.100 -0.763 0.000 0.793 229 P CB -0.228 31.113 31.700 -0.600 0.000 1.011 230 P HA -0.026 nan 4.420 nan 0.000 0.261 230 P C 1.052 178.338 177.300 -0.023 0.000 1.173 230 P CA 2.000 65.086 63.100 -0.024 0.000 0.760 230 P CB -0.449 31.242 31.700 -0.016 0.000 0.783 231 G N 1.829 110.634 108.800 0.009 0.000 2.199 231 G HA2 -0.216 3.713 3.960 -0.053 0.000 0.254 231 G HA3 -0.216 3.713 3.960 -0.053 0.000 0.254 231 G C 0.485 175.403 174.900 0.031 0.000 0.982 231 G CA -0.020 45.088 45.100 0.014 0.000 0.632 231 G HN 0.852 nan 8.290 nan 0.000 0.529 232 A N -0.087 122.761 122.820 0.046 0.000 2.483 232 A HA 0.646 4.935 4.320 -0.053 0.000 0.238 232 A C 1.342 178.977 177.584 0.086 0.000 1.070 232 A CA 1.119 53.208 52.037 0.087 0.000 0.770 232 A CB 0.184 19.274 19.000 0.151 0.000 1.008 232 A HN 0.523 nan 8.150 nan 0.000 0.497 233 R N 1.613 122.165 120.500 0.086 0.000 2.140 233 R HA 0.100 4.408 4.340 -0.053 0.000 0.213 233 R C 1.306 177.651 176.300 0.075 0.000 1.059 233 R CA 1.063 57.204 56.100 0.068 0.000 1.000 233 R CB 0.306 30.639 30.300 0.054 0.000 0.910 233 R HN 0.768 nan 8.270 nan 0.000 0.455 234 G N 0.440 109.299 108.800 0.099 0.000 4.213 234 G HA2 0.039 3.968 3.960 -0.053 0.000 0.274 234 G HA3 0.039 3.968 3.960 -0.053 0.000 0.274 234 G C -0.215 174.776 174.900 0.152 0.000 1.033 234 G CA -0.181 44.976 45.100 0.096 0.000 0.822 234 G HN 0.221 nan 8.290 nan 0.000 0.432 235 T N -0.949 113.737 114.554 0.220 0.000 2.887 235 T HA 0.732 5.051 4.350 -0.053 0.000 0.288 235 T C 0.078 174.975 174.700 0.328 0.000 1.021 235 T CA -0.205 62.127 62.100 0.387 0.000 1.000 235 T CB 2.151 71.236 68.868 0.360 0.000 1.034 235 T HN 0.454 nan 8.240 nan 0.000 0.467 236 S N 1.364 117.176 115.700 0.187 0.000 2.766 236 S HA 0.355 4.794 4.470 -0.053 0.000 0.307 236 S C 1.060 175.724 174.600 0.107 0.000 1.121 236 S CA -0.962 57.241 58.200 0.005 0.000 0.980 236 S CB 1.401 64.430 63.200 -0.286 0.000 1.159 236 S HN 0.753 nan 8.310 nan 0.000 0.546 237 Q N -0.229 119.604 119.800 0.056 0.000 2.170 237 Q HA -0.009 4.300 4.340 -0.053 0.000 0.203 237 Q C 1.818 177.817 176.000 -0.001 0.000 0.976 237 Q CA 1.342 57.132 55.803 -0.023 0.000 0.858 237 Q CB -0.596 28.083 28.738 -0.099 0.000 0.907 237 Q HN 0.627 nan 8.270 nan 0.000 0.433 238 L N -0.557 120.630 121.223 -0.061 0.000 2.093 238 L HA -0.194 4.115 4.340 -0.053 0.000 0.208 238 L C 1.917 178.824 176.870 0.063 0.000 1.085 238 L CA 1.336 56.169 54.840 -0.012 0.000 0.755 238 L CB -0.564 41.450 42.059 -0.075 0.000 0.904 238 L HN 0.398 nan 8.230 nan 0.000 0.435 239 H N -0.900 118.232 119.070 0.103 0.000 2.457 239 H HA -0.080 4.444 4.556 -0.053 0.000 0.294 239 H C 2.203 177.641 175.328 0.183 0.000 1.064 239 H CA 0.578 56.656 56.048 0.049 0.000 1.330 239 H CB -0.008 29.713 29.762 -0.069 0.000 1.395 239 H HN 0.376 nan 8.280 nan 0.000 0.541 240 G N 0.222 109.300 108.800 0.462 0.000 2.650 240 G HA2 -0.061 3.867 3.960 -0.053 0.000 0.214 240 G HA3 -0.061 3.867 3.960 -0.053 0.000 0.214 240 G C 0.505 175.579 174.900 0.291 0.000 1.136 240 G CA -0.162 45.264 45.100 0.545 0.000 0.789 240 G HN 0.205 nan 8.290 nan 0.000 0.536 241 M N 1.412 121.123 119.600 0.186 0.000 2.264 241 M HA 0.196 4.644 4.480 -0.053 0.000 0.340 241 M C 0.415 176.768 176.300 0.089 0.000 1.420 241 M CA -0.338 55.020 55.300 0.097 0.000 1.254 241 M CB 1.247 33.879 32.600 0.053 0.000 1.575 241 M HN -0.089 nan 8.290 nan 0.000 0.452 242 D N 1.999 122.437 120.400 0.064 0.000 2.117 242 D HA 0.017 4.626 4.640 -0.053 0.000 0.197 242 D C -0.263 176.044 176.300 0.012 0.000 0.987 242 D CA 1.364 55.402 54.000 0.063 0.000 0.829 242 D CB 0.349 41.172 40.800 0.038 0.000 0.961 242 D HN 0.350 nan 8.370 nan 0.000 0.460 243 L N -0.652 120.511 121.223 -0.099 0.000 2.643 243 L HA 0.360 4.669 4.340 -0.053 0.000 0.257 243 L C -2.237 174.536 176.870 -0.161 0.000 0.922 243 L CA -0.868 53.896 54.840 -0.128 0.000 0.909 243 L CB 1.644 43.529 42.059 -0.289 0.000 1.424 243 L HN -0.162 nan 8.230 nan 0.000 0.422 244 L N 5.692 126.844 121.223 -0.118 0.000 2.276 244 L HA 0.685 4.993 4.340 -0.053 0.000 0.286 244 L C -1.198 175.603 176.870 -0.116 0.000 1.024 244 L CA -0.238 54.508 54.840 -0.158 0.000 0.826 244 L CB 1.466 43.409 42.059 -0.193 0.000 1.211 244 L HN 0.389 nan 8.230 nan 0.000 0.422 245 V N 6.563 126.391 119.914 -0.144 0.000 2.334 245 V HA 0.319 4.407 4.120 -0.053 0.000 0.267 245 V C -0.183 175.859 176.094 -0.085 0.000 1.040 245 V CA -0.458 61.765 62.300 -0.128 0.000 0.866 245 V CB 1.052 32.750 31.823 -0.209 0.000 1.019 245 V HN 0.637 nan 8.190 nan 0.000 0.468 246 L N 7.279 128.499 121.223 -0.007 0.000 2.287 246 L HA 0.636 4.944 4.340 -0.053 0.000 0.287 246 L C -0.714 176.230 176.870 0.124 0.000 1.022 246 L CA -0.075 54.800 54.840 0.058 0.000 0.814 246 L CB 1.241 43.340 42.059 0.066 0.000 1.217 246 L HN 0.421 nan 8.230 nan 0.000 0.420 247 L N 5.254 126.522 121.223 0.076 0.000 2.289 247 L HA 0.654 4.963 4.340 -0.053 0.000 0.285 247 L C -0.393 176.559 176.870 0.138 0.000 1.049 247 L CA 0.093 54.982 54.840 0.082 0.000 0.804 247 L CB 1.274 43.342 42.059 0.015 0.000 1.195 247 L HN 0.603 nan 8.230 nan 0.000 0.428 248 D N 2.466 122.962 120.400 0.161 0.000 2.803 248 D HA 0.426 5.034 4.640 -0.053 0.000 0.218 248 D C -0.257 176.107 176.300 0.107 0.000 1.245 248 D CA -0.468 53.626 54.000 0.157 0.000 0.821 248 D CB 1.439 42.373 40.800 0.223 0.000 1.626 248 D HN 0.408 nan 8.370 nan 0.000 0.487 249 L N 1.824 123.098 121.223 0.085 0.000 3.634 249 L HA -0.223 4.085 4.340 -0.053 0.000 0.423 249 L C -0.327 176.578 176.870 0.059 0.000 1.253 249 L CA 0.497 55.369 54.840 0.054 0.000 0.885 249 L CB -1.791 40.225 42.059 -0.073 0.000 1.789 249 L HN 0.413 nan 8.230 nan 0.000 0.904 250 I N -0.374 120.243 120.570 0.078 0.000 2.460 250 I HA 0.602 4.740 4.170 -0.053 0.000 0.298 250 I C 1.240 177.383 176.117 0.045 0.000 0.989 250 I CA 0.638 61.992 61.300 0.088 0.000 1.173 250 I CB 1.665 39.747 38.000 0.136 0.000 1.338 250 I HN 0.285 nan 8.210 nan 0.000 0.456 251 G N 3.698 112.518 108.800 0.034 0.000 2.485 251 G HA2 -0.044 3.884 3.960 -0.053 0.000 0.181 251 G HA3 -0.044 3.884 3.960 -0.053 0.000 0.181 251 G C 0.097 175.029 174.900 0.054 0.000 0.999 251 G CA -0.027 45.099 45.100 0.044 0.000 0.721 251 G HN 0.852 nan 8.290 nan 0.000 0.486 252 A N 0.615 123.453 122.820 0.030 0.000 2.257 252 A HA 0.852 5.140 4.320 -0.053 0.000 0.289 252 A C -2.297 175.295 177.584 0.014 0.000 1.095 252 A CA -1.110 50.948 52.037 0.036 0.000 0.836 252 A CB 0.350 19.372 19.000 0.036 0.000 1.111 252 A HN 0.111 nan 8.150 nan 0.000 0.497 253 P HA 0.194 nan 4.420 nan 0.000 0.274 253 P C -0.746 176.565 177.300 0.018 0.000 1.231 253 P CA -0.190 62.932 63.100 0.036 0.000 0.790 253 P CB 0.241 31.968 31.700 0.046 0.000 0.951 254 N N -1.366 117.368 118.700 0.058 0.000 2.725 254 N HA -0.112 4.597 4.740 -0.053 0.000 0.251 254 N C -2.028 173.475 175.510 -0.011 0.000 1.031 254 N CA 0.386 53.476 53.050 0.067 0.000 0.720 254 N CB -1.778 36.727 38.487 0.030 0.000 0.930 254 N HN 0.434 nan 8.380 nan 0.000 0.543 255 P HA 0.129 nan 4.420 nan 0.000 0.271 255 P C -0.076 177.042 177.300 -0.303 0.000 1.218 255 P CA 0.303 63.206 63.100 -0.327 0.000 0.780 255 P CB 0.775 32.121 31.700 -0.589 0.000 0.901 256 T N -0.410 113.927 114.554 -0.362 0.000 2.847 256 T HA 0.555 4.873 4.350 -0.053 0.000 0.291 256 T C -0.575 173.971 174.700 -0.256 0.000 0.998 256 T CA -0.603 61.401 62.100 -0.160 0.000 0.967 256 T CB -0.003 68.891 68.868 0.043 0.000 0.954 256 T HN 0.061 nan 8.240 nan 0.000 0.441 257 F N 4.030 123.982 119.950 0.003 0.000 2.391 257 F HA 0.479 4.975 4.527 -0.052 0.000 0.359 257 F C -2.208 173.551 175.800 -0.068 0.000 1.122 257 F CA -2.513 55.490 58.000 0.006 0.000 1.120 257 F CB 1.237 40.283 39.000 0.076 0.000 1.142 257 F HN 0.355 nan 8.300 nan 0.000 0.483 258 P HA 0.048 nan 4.420 nan 0.000 0.274 258 P C -0.596 175.971 177.300 -1.222 0.000 1.231 258 P CA -0.488 61.803 63.100 -1.348 0.000 0.790 258 P CB 0.641 31.280 31.700 -1.769 0.000 0.951 259 N N 1.685 119.534 118.700 -1.418 0.000 2.602 259 N HA 0.137 4.845 4.740 -0.053 0.000 0.238 259 N C 0.235 175.278 175.510 -0.779 0.000 1.084 259 N CA -0.069 52.131 53.050 -1.416 0.000 0.952 259 N CB -0.769 36.785 38.487 -1.556 0.000 1.244 259 N HN 0.211 nan 8.380 nan 0.000 0.512 260 F N 1.705 121.324 119.950 -0.552 0.000 2.186 260 F HA 0.122 4.623 4.527 -0.045 0.000 0.299 260 F C 0.348 175.693 175.800 -0.759 0.000 1.090 260 F CA 0.771 58.313 58.000 -0.764 0.000 1.307 260 F CB 0.080 38.294 39.000 -1.309 0.000 1.019 260 F HN 0.277 nan 8.300 nan 0.000 0.489 261 F N -0.284 119.782 119.950 0.195 0.000 2.540 261 F HA 0.358 4.857 4.527 -0.047 0.000 0.317 261 F C -1.632 174.232 175.800 0.106 0.000 1.104 261 F CA -3.066 55.027 58.000 0.155 0.000 0.913 261 F CB 0.783 39.891 39.000 0.180 0.000 1.170 261 F HN -0.368 nan 8.300 nan 0.000 0.450 262 P HA -0.137 nan 4.420 nan 0.000 0.221 262 P C 0.692 178.096 177.300 0.174 0.000 1.150 262 P CA 1.301 64.501 63.100 0.167 0.000 0.800 262 P CB 0.128 31.900 31.700 0.120 0.000 0.787 263 N N 0.177 119.002 118.700 0.208 0.000 2.461 263 N HA -0.046 4.662 4.740 -0.053 0.000 0.188 263 N C 0.884 176.542 175.510 0.248 0.000 1.134 263 N CA 0.707 53.862 53.050 0.175 0.000 0.878 263 N CB -0.793 37.770 38.487 0.126 0.000 0.972 263 N HN 0.153 nan 8.380 nan 0.000 0.456 264 S N -3.043 112.849 115.700 0.319 0.000 2.847 264 S HA 0.512 4.950 4.470 -0.053 0.000 0.254 264 S C 1.526 176.357 174.600 0.384 0.000 1.039 264 S CA -0.048 58.409 58.200 0.428 0.000 1.113 264 S CB 0.043 63.518 63.200 0.459 0.000 1.092 264 S HN 0.302 nan 8.310 nan 0.000 0.620 265 A N 3.857 126.830 122.820 0.256 0.000 1.948 265 A HA -0.190 4.098 4.320 -0.053 0.000 0.220 265 A C 2.331 180.032 177.584 0.194 0.000 1.177 265 A CA 1.751 53.910 52.037 0.204 0.000 0.636 265 A CB -0.821 18.240 19.000 0.102 0.000 0.815 265 A HN 0.776 nan 8.150 nan 0.000 0.449 266 R N -1.886 118.644 120.500 0.050 0.000 2.148 266 R HA -0.139 4.170 4.340 -0.053 0.000 0.227 266 R C 1.826 178.048 176.300 -0.130 0.000 1.103 266 R CA 1.386 57.410 56.100 -0.126 0.000 0.983 266 R CB -0.551 29.538 30.300 -0.351 0.000 0.874 266 R HN 0.666 nan 8.270 nan 0.000 0.451 267 W N 0.230 121.694 121.300 0.273 0.000 2.523 267 W HA 0.090 4.718 4.660 -0.053 0.000 0.278 267 W C 1.959 178.640 176.519 0.269 0.000 1.236 267 W CA -0.304 57.263 57.345 0.369 0.000 1.306 267 W CB -0.273 29.470 29.460 0.472 0.000 1.101 267 W HN -0.025 nan 8.180 nan 0.000 0.577 268 F N 1.926 122.040 119.950 0.274 0.000 2.134 268 F HA -0.203 4.292 4.527 -0.054 0.000 0.299 268 F C 2.086 177.929 175.800 0.071 0.000 1.097 268 F CA 1.994 60.059 58.000 0.108 0.000 1.264 268 F CB -0.341 38.727 39.000 0.113 0.000 1.001 268 F HN -0.137 nan 8.300 nan 0.000 0.479 269 E N -0.257 120.099 120.200 0.260 0.000 2.118 269 E HA -0.218 4.100 4.350 -0.053 0.000 0.195 269 E C 2.243 178.864 176.600 0.035 0.000 0.992 269 E CA 0.791 57.272 56.400 0.134 0.000 0.804 269 E CB -0.093 29.671 29.700 0.106 0.000 0.741 269 E HN 0.257 nan 8.360 nan 0.000 0.458 270 R N 0.472 121.031 120.500 0.097 0.000 2.075 270 R HA -0.068 4.240 4.340 -0.053 0.000 0.232 270 R C 2.404 178.748 176.300 0.073 0.000 1.126 270 R CA 0.785 56.970 56.100 0.142 0.000 0.963 270 R CB -0.730 29.779 30.300 0.348 0.000 0.858 270 R HN 0.266 nan 8.270 nan 0.000 0.435 271 L N 0.926 122.089 121.223 -0.100 0.000 2.083 271 L HA -0.211 4.097 4.340 -0.053 0.000 0.209 271 L C 2.577 179.200 176.870 -0.412 0.000 1.083 271 L CA 1.398 55.952 54.840 -0.476 0.000 0.752 271 L CB -0.418 40.840 42.059 -1.336 0.000 0.899 271 L HN 0.232 nan 8.230 nan 0.000 0.433 272 Q N -0.410 119.192 119.800 -0.330 0.000 2.084 272 Q HA -0.203 4.105 4.340 -0.053 0.000 0.202 272 Q C 2.435 178.465 176.000 0.050 0.000 0.978 272 Q CA 1.632 57.402 55.803 -0.056 0.000 0.844 272 Q CB -0.254 28.493 28.738 0.015 0.000 0.898 272 Q HN 0.582 nan 8.270 nan 0.000 0.426 273 A N 0.757 123.592 122.820 0.025 0.000 1.930 273 A HA -0.130 4.159 4.320 -0.053 0.000 0.217 273 A C 2.018 179.665 177.584 0.105 0.000 1.175 273 A CA 0.918 52.992 52.037 0.061 0.000 0.627 273 A CB -0.488 18.529 19.000 0.028 0.000 0.815 273 A HN 0.271 nan 8.150 nan 0.000 0.443 274 I N -0.544 120.071 120.570 0.076 0.000 2.202 274 I HA -0.254 3.885 4.170 -0.053 0.000 0.242 274 I C 2.572 178.751 176.117 0.105 0.000 1.091 274 I CA 1.781 63.133 61.300 0.087 0.000 1.368 274 I CB -0.325 37.725 38.000 0.085 0.000 1.058 274 I HN 0.557 nan 8.210 nan 0.000 0.410 275 E N 0.566 120.835 120.200 0.114 0.000 2.085 275 E HA -0.346 3.972 4.350 -0.053 0.000 0.194 275 E C 2.158 178.849 176.600 0.152 0.000 0.994 275 E CA 1.803 58.293 56.400 0.150 0.000 0.801 275 E CB -0.148 29.721 29.700 0.282 0.000 0.743 275 E HN 0.565 nan 8.360 nan 0.000 0.453 276 H N -0.146 118.980 119.070 0.094 0.000 2.321 276 H HA -0.120 4.403 4.556 -0.055 0.000 0.300 276 H C 2.080 177.481 175.328 0.122 0.000 1.087 276 H CA 2.078 58.188 56.048 0.103 0.000 1.319 276 H CB 0.073 29.878 29.762 0.071 0.000 1.379 276 H HN 0.140 nan 8.280 nan 0.000 0.501 277 E N 0.323 120.663 120.200 0.233 0.000 2.072 277 E HA -0.098 4.220 4.350 -0.053 0.000 0.191 277 E C 2.286 178.926 176.600 0.067 0.000 0.985 277 E CA 1.123 57.613 56.400 0.150 0.000 0.801 277 E CB -0.313 29.463 29.700 0.128 0.000 0.750 277 E HN 0.572 nan 8.360 nan 0.000 0.452 278 L N 0.297 121.554 121.223 0.057 0.000 2.042 278 L HA -0.226 4.082 4.340 -0.053 0.000 0.210 278 L C 2.748 179.604 176.870 -0.024 0.000 1.076 278 L CA 1.693 56.541 54.840 0.014 0.000 0.749 278 L CB -0.752 41.314 42.059 0.010 0.000 0.893 278 L HN 0.398 nan 8.230 nan 0.000 0.432 279 H N 0.516 119.515 119.070 -0.118 0.000 2.293 279 H HA -0.172 4.355 4.556 -0.049 0.000 0.300 279 H C 2.019 177.291 175.328 -0.092 0.000 1.082 279 H CA 1.724 57.698 56.048 -0.123 0.000 1.308 279 H CB 0.280 29.986 29.762 -0.093 0.000 1.375 279 H HN 0.288 nan 8.280 nan 0.000 0.495 280 E N 0.856 121.025 120.200 -0.051 0.000 2.153 280 E HA -0.112 4.206 4.350 -0.053 0.000 0.194 280 E C 2.479 179.029 176.600 -0.083 0.000 0.988 280 E CA 0.456 56.812 56.400 -0.072 0.000 0.811 280 E CB -0.198 29.488 29.700 -0.023 0.000 0.746 280 E HN 0.542 nan 8.360 nan 0.000 0.466 281 L N -0.123 121.064 121.223 -0.060 0.000 2.610 281 L HA 0.065 4.374 4.340 -0.053 0.000 0.232 281 L C 1.201 178.028 176.870 -0.071 0.000 1.149 281 L CA 0.407 55.220 54.840 -0.045 0.000 0.872 281 L CB -0.405 41.644 42.059 -0.017 0.000 0.992 281 L HN 0.181 nan 8.230 nan 0.000 0.447 282 G N 0.503 109.224 108.800 -0.132 0.000 2.198 282 G HA2 -0.289 3.639 3.960 -0.053 0.000 0.260 282 G HA3 -0.289 3.639 3.960 -0.053 0.000 0.260 282 G C 0.564 175.414 174.900 -0.083 0.000 1.025 282 G CA 0.241 45.263 45.100 -0.131 0.000 0.769 282 G HN 0.397 nan 8.290 nan 0.000 0.507 283 L N -1.019 120.159 121.223 -0.075 0.000 2.640 283 L HA 0.433 4.742 4.340 -0.053 0.000 0.230 283 L C 1.240 178.092 176.870 -0.030 0.000 1.123 283 L CA 0.025 54.843 54.840 -0.037 0.000 0.900 283 L CB 0.032 42.081 42.059 -0.017 0.000 1.146 283 L HN 0.216 nan 8.230 nan 0.000 0.484 284 L N -0.312 120.877 121.223 -0.058 0.000 2.313 284 L HA 0.510 4.819 4.340 -0.053 0.000 0.268 284 L C -0.361 176.528 176.870 0.031 0.000 1.010 284 L CA -0.869 53.953 54.840 -0.030 0.000 0.814 284 L CB 1.741 43.696 42.059 -0.175 0.000 1.304 284 L HN -0.195 nan 8.230 nan 0.000 0.441 285 K N 0.513 120.968 120.400 0.092 0.000 2.292 285 K HA 0.286 4.574 4.320 -0.053 0.000 0.257 285 K C -1.032 175.664 176.600 0.160 0.000 0.940 285 K CA -0.271 56.077 56.287 0.101 0.000 0.811 285 K CB 0.958 33.506 32.500 0.080 0.000 1.120 285 K HN 0.472 nan 8.250 nan 0.000 0.428 286 D N 2.659 123.135 120.400 0.127 0.000 2.735 286 D HA -0.251 4.357 4.640 -0.053 0.000 0.235 286 D C -1.185 175.227 176.300 0.186 0.000 1.175 286 D CA 1.115 55.190 54.000 0.125 0.000 0.683 286 D CB -0.980 39.882 40.800 0.103 0.000 1.008 286 D HN 0.596 nan 8.370 nan 0.000 0.416 287 H N -0.582 118.541 119.070 0.088 0.000 2.771 287 H HA 0.539 5.064 4.556 -0.050 0.000 0.361 287 H C -0.787 174.620 175.328 0.132 0.000 1.108 287 H CA -0.186 55.917 56.048 0.091 0.000 1.201 287 H CB 1.726 31.563 29.762 0.124 0.000 1.681 287 H HN 0.132 nan 8.280 nan 0.000 0.534 288 S N 4.020 119.472 115.700 -0.412 0.000 2.599 288 S HA 0.355 4.794 4.470 -0.053 0.000 0.287 288 S C 1.041 175.291 174.600 -0.583 0.000 1.105 288 S CA -0.946 57.105 58.200 -0.249 0.000 0.899 288 S CB 1.645 64.766 63.200 -0.131 0.000 1.100 288 S HN 0.582 nan 8.310 nan 0.000 0.482 289 L N 0.693 121.613 121.223 -0.506 0.000 2.109 289 L HA -0.003 4.306 4.340 -0.053 0.000 0.207 289 L C 2.520 179.254 176.870 -0.225 0.000 1.086 289 L CA 1.010 55.613 54.840 -0.395 0.000 0.760 289 L CB -0.467 41.406 42.059 -0.310 0.000 0.910 289 L HN 0.719 nan 8.230 nan 0.000 0.437 290 E N 0.440 120.536 120.200 -0.173 0.000 2.160 290 E HA -0.143 4.175 4.350 -0.053 0.000 0.195 290 E C 1.744 178.261 176.600 -0.137 0.000 0.991 290 E CA 1.303 57.633 56.400 -0.116 0.000 0.810 290 E CB -0.188 29.462 29.700 -0.084 0.000 0.742 290 E HN 0.457 nan 8.360 nan 0.000 0.466 291 G N 2.100 110.775 108.800 -0.209 0.000 3.702 291 G HA2 0.051 3.980 3.960 -0.053 0.000 0.288 291 G HA3 0.051 3.980 3.960 -0.053 0.000 0.288 291 G C 0.413 175.108 174.900 -0.342 0.000 1.193 291 G CA -0.542 44.432 45.100 -0.210 0.000 0.952 291 G HN 0.075 nan 8.290 nan 0.000 0.544 292 R N -1.279 119.028 120.500 -0.322 0.000 2.738 292 R HA 0.196 4.504 4.340 -0.053 0.000 0.268 292 R C 0.105 176.302 176.300 -0.173 0.000 1.062 292 R CA -0.239 55.648 56.100 -0.355 0.000 1.158 292 R CB 0.505 30.736 30.300 -0.115 0.000 1.046 292 R HN 0.110 nan 8.270 nan 0.000 0.493 293 Y N 0.020 120.349 120.300 0.048 0.000 2.397 293 Y HA 0.174 4.691 4.550 -0.054 0.000 0.292 293 Y C 0.368 176.114 175.900 -0.258 0.000 1.115 293 Y CA -0.076 57.943 58.100 -0.137 0.000 1.208 293 Y CB 0.037 38.370 38.460 -0.211 0.000 1.046 293 Y HN 0.334 nan 8.280 nan 0.000 0.552 294 F N 2.181 122.343 119.950 0.353 0.000 2.303 294 F HA 0.374 4.870 4.527 -0.053 0.000 0.368 294 F C 0.235 176.233 175.800 0.329 0.000 1.105 294 F CA -1.220 56.936 58.000 0.260 0.000 1.153 294 F CB 0.300 39.176 39.000 -0.207 0.000 1.362 294 F HN -0.074 nan 8.300 nan 0.000 0.511 295 Q N 1.265 121.401 119.800 0.561 0.000 2.194 295 Q HA 0.372 4.680 4.340 -0.053 0.000 0.245 295 Q C -0.647 175.650 176.000 0.496 0.000 0.993 295 Q CA -1.193 54.879 55.803 0.449 0.000 0.930 295 Q CB 1.230 30.188 28.738 0.367 0.000 1.238 295 Q HN 0.422 nan 8.270 nan 0.000 0.486 296 N N 1.388 120.289 118.700 0.336 0.000 2.482 296 N HA 0.294 5.002 4.740 -0.053 0.000 0.242 296 N C -1.423 174.241 175.510 0.256 0.000 1.100 296 N CA -0.162 53.036 53.050 0.247 0.000 0.946 296 N CB 0.019 38.605 38.487 0.165 0.000 1.227 296 N HN 0.454 nan 8.380 nan 0.000 0.508 297 Y N -0.916 119.344 120.300 -0.066 0.000 2.452 297 Y HA 0.420 4.954 4.550 -0.027 0.000 0.323 297 Y C -1.093 174.669 175.900 -0.231 0.000 1.244 297 Y CA -1.310 56.720 58.100 -0.117 0.000 1.158 297 Y CB 0.016 38.429 38.460 -0.077 0.000 1.332 297 Y HN 0.323 nan 8.280 nan 0.000 0.456 298 S N 2.538 118.113 115.700 -0.209 0.000 2.690 298 S HA 0.718 5.157 4.470 -0.053 0.000 0.285 298 S C -1.511 172.955 174.600 -0.224 0.000 1.135 298 S CA -0.694 57.294 58.200 -0.353 0.000 1.020 298 S CB 1.961 65.047 63.200 -0.190 0.000 1.159 298 S HN 1.020 nan 8.310 nan 0.000 0.534 299 Y N -0.699 119.393 120.300 -0.346 0.000 2.362 299 Y HA 0.549 5.067 4.550 -0.053 0.000 0.326 299 Y C 0.633 176.499 175.900 -0.057 0.000 1.083 299 Y CA -0.564 57.424 58.100 -0.188 0.000 1.073 299 Y CB 1.158 39.425 38.460 -0.322 0.000 1.211 299 Y HN 0.716 nan 8.280 nan 0.000 0.433 300 G N 3.243 111.929 108.800 -0.189 0.000 2.403 300 G HA2 0.091 4.019 3.960 -0.053 0.000 0.216 300 G HA3 0.091 4.019 3.960 -0.053 0.000 0.216 300 G C 0.788 175.686 174.900 -0.004 0.000 1.154 300 G CA 0.442 45.495 45.100 -0.078 0.000 0.784 300 G HN 0.949 nan 8.290 nan 0.000 0.538 301 G N -0.753 107.951 108.800 -0.159 0.000 2.631 301 G HA2 0.384 4.313 3.960 -0.053 0.000 0.271 301 G HA3 0.384 4.313 3.960 -0.053 0.000 0.271 301 G C -0.700 174.423 174.900 0.372 0.000 1.302 301 G CA -0.151 44.989 45.100 0.068 0.000 1.002 301 G HN 0.289 nan 8.290 nan 0.000 0.519 302 V N 0.364 120.433 119.914 0.258 0.000 2.435 302 V HA 0.387 4.476 4.120 -0.053 0.000 0.290 302 V C 0.046 176.243 176.094 0.172 0.000 1.030 302 V CA -0.462 61.970 62.300 0.221 0.000 0.881 302 V CB 1.450 33.348 31.823 0.126 0.000 0.983 302 V HN 0.492 nan 8.190 nan 0.000 0.445 303 I N 4.179 124.825 120.570 0.126 0.000 2.330 303 I HA 0.306 4.445 4.170 -0.053 0.000 0.289 303 I C -0.026 176.191 176.117 0.167 0.000 1.001 303 I CA -0.603 60.748 61.300 0.086 0.000 1.193 303 I CB 1.576 39.564 38.000 -0.021 0.000 1.345 303 I HN 0.542 nan 8.210 nan 0.000 0.461 304 Q N 5.258 125.080 119.800 0.036 0.000 2.297 304 Q HA 0.236 4.545 4.340 -0.053 0.000 0.267 304 Q C -0.756 175.339 176.000 0.158 0.000 1.006 304 Q CA 0.584 56.400 55.803 0.021 0.000 0.896 304 Q CB 1.367 29.979 28.738 -0.211 0.000 1.186 304 Q HN 0.519 nan 8.270 nan 0.000 0.392 305 D N 0.186 120.689 120.400 0.171 0.000 2.738 305 D HA 0.087 4.695 4.640 -0.053 0.000 0.308 305 D C -0.388 175.957 176.300 0.073 0.000 1.311 305 D CA -0.464 53.666 54.000 0.216 0.000 0.799 305 D CB 0.999 42.031 40.800 0.385 0.000 1.332 305 D HN 0.193 nan 8.370 nan 0.000 0.441 306 D N -0.595 119.832 120.400 0.044 0.000 2.351 306 D HA -0.145 4.463 4.640 -0.053 0.000 0.216 306 D C 1.540 177.794 176.300 -0.077 0.000 0.968 306 D CA 0.853 54.742 54.000 -0.184 0.000 0.899 306 D CB -0.065 40.490 40.800 -0.409 0.000 0.907 306 D HN 0.440 nan 8.370 nan 0.000 0.514 307 H N -0.183 118.802 119.070 -0.142 0.000 2.512 307 H HA 0.019 4.544 4.556 -0.052 0.000 0.279 307 H C 2.080 177.411 175.328 0.005 0.000 0.999 307 H CA -0.019 55.988 56.048 -0.067 0.000 1.283 307 H CB -0.312 29.289 29.762 -0.269 0.000 1.421 307 H HN 0.044 nan 8.280 nan 0.000 0.554 308 I N 2.100 122.192 120.570 -0.797 0.000 2.151 308 I HA -0.172 3.967 4.170 -0.053 0.000 0.243 308 I C -0.515 175.434 176.117 -0.281 0.000 1.080 308 I CA 1.222 62.182 61.300 -0.565 0.000 1.339 308 I CB -2.045 35.711 38.000 -0.406 0.000 1.039 308 I HN 0.262 nan 8.210 nan 0.000 0.409 309 P HA -0.111 nan 4.420 nan 0.000 0.221 309 P C 1.799 178.848 177.300 -0.418 0.000 1.150 309 P CA 1.414 64.302 63.100 -0.354 0.000 0.800 309 P CB -0.100 31.309 31.700 -0.485 0.000 0.787 310 F N -1.177 118.675 119.950 -0.164 0.000 2.179 310 F HA 0.022 4.517 4.527 -0.053 0.000 0.292 310 F C 2.240 177.965 175.800 -0.125 0.000 1.089 310 F CA 0.485 58.418 58.000 -0.111 0.000 1.295 310 F CB -1.316 37.647 39.000 -0.063 0.000 1.041 310 F HN -0.217 nan 8.300 nan 0.000 0.487 311 L N 0.723 121.955 121.223 0.015 0.000 2.079 311 L HA -0.150 4.158 4.340 -0.053 0.000 0.210 311 L C 2.122 178.932 176.870 -0.101 0.000 1.081 311 L CA 1.830 56.608 54.840 -0.103 0.000 0.752 311 L CB -0.447 41.483 42.059 -0.215 0.000 0.896 311 L HN 0.002 nan 8.230 nan 0.000 0.433 312 R N -0.776 119.656 120.500 -0.114 0.000 2.323 312 R HA 0.061 4.369 4.340 -0.053 0.000 0.198 312 R C 1.210 177.460 176.300 -0.083 0.000 0.988 312 R CA 0.337 56.380 56.100 -0.095 0.000 1.041 312 R CB -0.066 30.171 30.300 -0.105 0.000 0.926 312 R HN 0.386 nan 8.270 nan 0.000 0.476 313 R N -0.505 119.947 120.500 -0.081 0.000 2.509 313 R HA 0.142 4.451 4.340 -0.053 0.000 0.300 313 R C 0.463 176.757 176.300 -0.010 0.000 0.985 313 R CA 0.384 56.447 56.100 -0.062 0.000 1.092 313 R CB 1.280 31.515 30.300 -0.108 0.000 1.237 313 R HN 0.279 nan 8.270 nan 0.000 0.546 314 G N 0.841 109.636 108.800 -0.009 0.000 2.132 314 G HA2 -0.237 3.692 3.960 -0.053 0.000 0.234 314 G HA3 -0.237 3.692 3.960 -0.053 0.000 0.234 314 G C 0.076 174.996 174.900 0.033 0.000 0.989 314 G CA -0.140 44.967 45.100 0.011 0.000 0.676 314 G HN 0.128 nan 8.290 nan 0.000 0.522 315 V N 1.755 121.696 119.914 0.046 0.000 2.461 315 V HA 0.406 4.495 4.120 -0.053 0.000 0.275 315 V C -1.421 174.682 176.094 0.015 0.000 1.047 315 V CA -1.367 60.974 62.300 0.068 0.000 0.955 315 V CB 1.394 33.304 31.823 0.144 0.000 0.988 315 V HN 0.131 nan 8.190 nan 0.000 0.471 316 P HA 0.230 nan 4.420 nan 0.000 0.271 316 P C -0.859 176.449 177.300 0.012 0.000 1.216 316 P CA 0.075 63.194 63.100 0.032 0.000 0.771 316 P CB 0.692 32.460 31.700 0.113 0.000 0.864 317 V N 4.440 124.346 119.914 -0.014 0.000 2.656 317 V HA 0.368 4.457 4.120 -0.053 0.000 0.307 317 V C -0.433 175.803 176.094 0.238 0.000 1.051 317 V CA -0.670 61.650 62.300 0.033 0.000 0.893 317 V CB 2.069 33.848 31.823 -0.074 0.000 0.999 317 V HN 0.306 nan 8.190 nan 0.000 0.426 318 L N 4.239 125.579 121.223 0.196 0.000 2.318 318 L HA 0.482 4.790 4.340 -0.053 0.000 0.277 318 L C -0.311 176.708 176.870 0.249 0.000 1.008 318 L CA 0.000 55.000 54.840 0.265 0.000 0.846 318 L CB 0.723 42.846 42.059 0.108 0.000 1.220 318 L HN 0.764 nan 8.230 nan 0.000 0.423 319 H N 6.095 125.305 119.070 0.234 0.000 2.787 319 H HA 0.337 4.862 4.556 -0.051 0.000 0.275 319 H C -0.643 174.813 175.328 0.214 0.000 1.183 319 H CA -0.706 55.382 56.048 0.067 0.000 1.290 319 H CB 0.690 30.281 29.762 -0.285 0.000 1.438 319 H HN 0.575 nan 8.280 nan 0.000 0.487 320 L N 8.218 129.588 121.223 0.245 0.000 2.399 320 L HA 0.258 4.566 4.340 -0.053 0.000 0.257 320 L C -0.270 176.774 176.870 0.291 0.000 1.236 320 L CA 0.072 54.991 54.840 0.130 0.000 1.144 320 L CB -0.259 41.707 42.059 -0.156 0.000 1.379 320 L HN 0.574 nan 8.230 nan 0.000 0.414 321 I N 3.500 124.245 120.570 0.291 0.000 2.545 321 I HA 0.554 4.693 4.170 -0.053 0.000 0.292 321 I C -2.340 173.897 176.117 0.201 0.000 1.040 321 I CA -2.207 59.165 61.300 0.120 0.000 1.068 321 I CB 3.259 41.026 38.000 -0.389 0.000 1.251 321 I HN 0.125 nan 8.210 nan 0.000 0.424 322 P HA 0.185 nan 4.420 nan 0.000 0.276 322 P C -1.326 175.966 177.300 -0.013 0.000 1.244 322 P CA -0.430 62.479 63.100 -0.318 0.000 0.801 322 P CB 1.489 32.888 31.700 -0.502 0.000 1.006 323 S N 1.654 117.326 115.700 -0.046 0.000 2.736 323 S HA 0.510 4.948 4.470 -0.053 0.000 0.285 323 S C -2.676 171.935 174.600 0.019 0.000 1.163 323 S CA -1.630 56.577 58.200 0.011 0.000 1.025 323 S CB 0.675 63.890 63.200 0.024 0.000 1.030 323 S HN 0.255 nan 8.310 nan 0.000 0.486 324 P HA 0.296 nan 4.420 nan 0.000 0.272 324 P C -0.387 176.924 177.300 0.019 0.000 1.240 324 P CA -0.463 62.578 63.100 -0.099 0.000 0.791 324 P CB 0.276 31.908 31.700 -0.113 0.000 0.978 325 F N -0.293 119.529 119.950 -0.215 0.000 2.490 325 F HA 0.245 4.742 4.527 -0.050 0.000 0.336 325 F C -1.330 174.412 175.800 -0.097 0.000 1.178 325 F CA -2.296 55.569 58.000 -0.225 0.000 1.301 325 F CB -1.981 36.711 39.000 -0.513 0.000 1.175 325 F HN 0.176 nan 8.300 nan 0.000 0.593 326 P HA -0.016 nan 4.420 nan 0.000 0.266 326 P C 0.503 177.916 177.300 0.188 0.000 1.186 326 P CA 0.361 63.548 63.100 0.145 0.000 0.767 326 P CB 0.442 32.239 31.700 0.163 0.000 0.820 327 E N 1.132 121.410 120.200 0.131 0.000 2.204 327 E HA -0.136 4.182 4.350 -0.053 0.000 0.195 327 E C 1.383 178.093 176.600 0.183 0.000 0.990 327 E CA 1.193 57.672 56.400 0.132 0.000 0.821 327 E CB -0.187 29.563 29.700 0.083 0.000 0.750 327 E HN 0.370 nan 8.360 nan 0.000 0.477 328 V N -1.776 118.252 119.914 0.189 0.000 3.573 328 V HA 0.007 4.095 4.120 -0.053 0.000 0.270 328 V C 0.526 176.796 176.094 0.293 0.000 1.221 328 V CA -0.431 61.986 62.300 0.195 0.000 1.163 328 V CB -1.369 30.540 31.823 0.145 0.000 0.847 328 V HN 0.237 nan 8.190 nan 0.000 0.468 329 W N 2.840 124.224 121.300 0.141 0.000 2.476 329 W HA 0.075 4.707 4.660 -0.047 0.000 0.338 329 W C 1.067 177.736 176.519 0.251 0.000 1.328 329 W CA 1.214 58.659 57.345 0.166 0.000 1.300 329 W CB -0.855 28.673 29.460 0.112 0.000 1.252 329 W HN 0.606 nan 8.180 nan 0.000 0.568 330 H N 2.291 121.181 119.070 -0.300 0.000 2.820 330 H HA -0.230 4.296 4.556 -0.051 0.000 0.295 330 H C 0.379 175.490 175.328 -0.361 0.000 1.187 330 H CA 0.751 56.490 56.048 -0.515 0.000 1.144 330 H CB -1.629 27.541 29.762 -0.986 0.000 1.354 330 H HN 0.479 nan 8.280 nan 0.000 0.395 331 T N -3.668 110.900 114.554 0.023 0.000 2.916 331 T HA 0.433 4.751 4.350 -0.053 0.000 0.292 331 T C 1.237 175.975 174.700 0.063 0.000 1.064 331 T CA -1.186 60.851 62.100 -0.105 0.000 1.011 331 T CB 1.670 70.523 68.868 -0.025 0.000 1.152 331 T HN -0.002 nan 8.240 nan 0.000 0.510 332 M N 0.831 120.397 119.600 -0.057 0.000 2.539 332 M HA -0.003 4.445 4.480 -0.053 0.000 0.261 332 M C 0.649 176.977 176.300 0.046 0.000 1.069 332 M CA 0.899 56.226 55.300 0.045 0.000 1.081 332 M CB -1.181 31.436 32.600 0.027 0.000 1.412 332 M HN 0.641 nan 8.290 nan 0.000 0.482 333 D N 0.248 120.677 120.400 0.048 0.000 2.349 333 D HA -0.047 4.561 4.640 -0.053 0.000 0.224 333 D C 0.271 176.600 176.300 0.048 0.000 1.029 333 D CA 0.449 54.478 54.000 0.049 0.000 0.879 333 D CB -0.132 40.702 40.800 0.056 0.000 0.906 333 D HN 0.254 nan 8.370 nan 0.000 0.528 334 D N 1.611 122.043 120.400 0.053 0.000 2.551 334 D HA 0.018 4.626 4.640 -0.053 0.000 0.223 334 D C -0.188 176.050 176.300 -0.104 0.000 1.144 334 D CA -0.240 53.770 54.000 0.016 0.000 1.025 334 D CB -0.523 40.324 40.800 0.078 0.000 1.085 334 D HN 0.089 nan 8.370 nan 0.000 0.506 335 N N -0.206 118.467 118.700 -0.044 0.000 3.038 335 N HA 0.157 4.865 4.740 -0.053 0.000 0.307 335 N C 0.830 176.338 175.510 -0.005 0.000 1.441 335 N CA -0.777 52.239 53.050 -0.057 0.000 0.772 335 N CB 0.565 39.033 38.487 -0.031 0.000 1.651 335 N HN 0.014 nan 8.380 nan 0.000 0.593 336 E N -0.333 119.873 120.200 0.011 0.000 2.077 336 E HA -0.275 4.043 4.350 -0.053 0.000 0.193 336 E C 1.141 177.841 176.600 0.166 0.000 0.989 336 E CA 1.253 57.709 56.400 0.094 0.000 0.800 336 E CB -0.016 29.751 29.700 0.112 0.000 0.746 336 E HN 0.731 nan 8.360 nan 0.000 0.452 337 E N 0.040 120.305 120.200 0.108 0.000 2.160 337 E HA -0.201 4.118 4.350 -0.053 0.000 0.195 337 E C 1.276 177.933 176.600 0.096 0.000 0.991 337 E CA 1.076 57.534 56.400 0.097 0.000 0.810 337 E CB 0.027 29.764 29.700 0.062 0.000 0.742 337 E HN 0.229 nan 8.360 nan 0.000 0.466 338 N N 0.333 119.086 118.700 0.088 0.000 2.398 338 N HA 0.062 4.770 4.740 -0.053 0.000 0.188 338 N C -0.021 175.553 175.510 0.107 0.000 1.122 338 N CA 0.207 53.308 53.050 0.085 0.000 0.866 338 N CB 0.246 38.775 38.487 0.069 0.000 0.970 338 N HN 0.188 nan 8.380 nan 0.000 0.462 339 L N 0.552 121.870 121.223 0.159 0.000 2.417 339 L HA 0.154 4.463 4.340 -0.053 0.000 0.268 339 L C 0.575 177.577 176.870 0.220 0.000 1.158 339 L CA -0.212 54.754 54.840 0.211 0.000 0.819 339 L CB 0.591 42.847 42.059 0.328 0.000 1.112 339 L HN -0.102 nan 8.230 nan 0.000 0.458 340 D N 1.984 122.499 120.400 0.190 0.000 2.454 340 D HA 0.042 4.651 4.640 -0.053 0.000 0.225 340 D C 0.718 177.125 176.300 0.179 0.000 1.081 340 D CA -0.177 53.907 54.000 0.140 0.000 0.864 340 D CB 1.232 42.091 40.800 0.098 0.000 1.040 340 D HN 0.618 nan 8.370 nan 0.000 0.517 341 E N 2.057 122.327 120.200 0.116 0.000 2.058 341 E HA -0.230 4.088 4.350 -0.053 0.000 0.194 341 E C 1.470 178.137 176.600 0.112 0.000 0.997 341 E CA 1.601 58.046 56.400 0.074 0.000 0.801 341 E CB 0.283 29.829 29.700 -0.256 0.000 0.746 341 E HN 0.483 nan 8.360 nan 0.000 0.450 342 S N -0.673 115.076 115.700 0.081 0.000 2.423 342 S HA -0.096 4.343 4.470 -0.053 0.000 0.231 342 S C 2.028 176.727 174.600 0.164 0.000 1.014 342 S CA 1.400 59.666 58.200 0.111 0.000 0.965 342 S CB -0.395 62.867 63.200 0.103 0.000 0.785 342 S HN 0.190 nan 8.310 nan 0.000 0.495 343 T N 2.738 117.387 114.554 0.158 0.000 2.777 343 T HA 0.166 4.485 4.350 -0.053 0.000 0.266 343 T C 1.691 176.437 174.700 0.077 0.000 1.040 343 T CA 1.387 63.565 62.100 0.130 0.000 1.141 343 T CB -0.430 68.457 68.868 0.032 0.000 0.868 343 T HN 0.411 nan 8.240 nan 0.000 0.444 344 I N 1.197 121.839 120.570 0.120 0.000 2.252 344 I HA -0.151 3.988 4.170 -0.053 0.000 0.245 344 I C 2.498 178.701 176.117 0.143 0.000 1.102 344 I CA 1.240 62.617 61.300 0.130 0.000 1.385 344 I CB -0.346 37.774 38.000 0.200 0.000 1.064 344 I HN 0.159 nan 8.210 nan 0.000 0.414 345 D N 1.188 121.686 120.400 0.164 0.000 2.104 345 D HA -0.205 4.403 4.640 -0.053 0.000 0.194 345 D C 1.908 178.290 176.300 0.137 0.000 0.994 345 D CA 1.533 55.619 54.000 0.142 0.000 0.830 345 D CB -0.130 40.744 40.800 0.124 0.000 0.959 345 D HN 0.165 nan 8.370 nan 0.000 0.452 346 N N -0.148 118.652 118.700 0.168 0.000 2.120 346 N HA -0.110 4.599 4.740 -0.053 0.000 0.188 346 N C 2.016 177.655 175.510 0.215 0.000 1.024 346 N CA 0.592 53.764 53.050 0.203 0.000 0.852 346 N CB -0.421 38.280 38.487 0.357 0.000 1.003 346 N HN 0.313 nan 8.380 nan 0.000 0.424 347 L N 0.781 122.116 121.223 0.185 0.000 2.141 347 L HA -0.085 4.223 4.340 -0.053 0.000 0.209 347 L C 1.785 178.727 176.870 0.121 0.000 1.094 347 L CA 0.675 55.611 54.840 0.161 0.000 0.763 347 L CB -0.329 41.776 42.059 0.078 0.000 0.908 347 L HN 0.115 nan 8.230 nan 0.000 0.437 348 N N 0.462 119.227 118.700 0.107 0.000 2.120 348 N HA -0.164 4.544 4.740 -0.053 0.000 0.188 348 N C 1.753 177.319 175.510 0.094 0.000 1.024 348 N CA 1.244 54.348 53.050 0.091 0.000 0.852 348 N CB -0.073 38.469 38.487 0.092 0.000 1.003 348 N HN 0.333 nan 8.380 nan 0.000 0.424 349 K N 0.484 120.945 120.400 0.102 0.000 2.057 349 K HA -0.003 4.285 4.320 -0.053 0.000 0.207 349 K C 2.112 178.773 176.600 0.101 0.000 1.049 349 K CA 0.829 57.171 56.287 0.092 0.000 0.931 349 K CB -0.128 32.421 32.500 0.082 0.000 0.714 349 K HN 0.148 nan 8.250 nan 0.000 0.440 350 I N 0.871 121.514 120.570 0.122 0.000 2.179 350 I HA -0.275 3.864 4.170 -0.053 0.000 0.242 350 I C 2.333 178.516 176.117 0.110 0.000 1.088 350 I CA 0.758 62.131 61.300 0.122 0.000 1.357 350 I CB -0.176 37.932 38.000 0.179 0.000 1.051 350 I HN 0.098 nan 8.210 nan 0.000 0.409 351 L N 0.470 121.745 121.223 0.087 0.000 2.046 351 L HA -0.234 4.074 4.340 -0.053 0.000 0.208 351 L C 2.493 179.447 176.870 0.141 0.000 1.077 351 L CA 1.852 56.736 54.840 0.073 0.000 0.747 351 L CB -0.592 41.480 42.059 0.022 0.000 0.896 351 L HN 0.224 nan 8.230 nan 0.000 0.432 352 Q N -1.379 118.490 119.800 0.114 0.000 2.084 352 Q HA -0.175 4.133 4.340 -0.053 0.000 0.202 352 Q C 2.195 178.268 176.000 0.123 0.000 0.978 352 Q CA 1.843 57.714 55.803 0.113 0.000 0.844 352 Q CB -0.244 28.548 28.738 0.091 0.000 0.898 352 Q HN 0.443 nan 8.270 nan 0.000 0.426 353 V N 0.514 120.501 119.914 0.121 0.000 2.343 353 V HA -0.254 3.835 4.120 -0.053 0.000 0.247 353 V C 1.882 178.055 176.094 0.132 0.000 1.051 353 V CA 1.804 64.169 62.300 0.108 0.000 1.036 353 V CB -0.589 31.292 31.823 0.097 0.000 0.654 353 V HN 0.342 nan 8.190 nan 0.000 0.451 354 F N 0.528 120.502 119.950 0.040 0.000 2.126 354 F HA -0.216 4.280 4.527 -0.052 0.000 0.299 354 F C 2.202 178.055 175.800 0.089 0.000 1.096 354 F CA 1.983 60.018 58.000 0.059 0.000 1.255 354 F CB -0.215 38.782 39.000 -0.005 0.000 0.997 354 F HN -0.038 nan 8.300 nan 0.000 0.479 355 V N 0.671 120.730 119.914 0.241 0.000 2.307 355 V HA -0.292 3.796 4.120 -0.053 0.000 0.245 355 V C 2.425 178.572 176.094 0.089 0.000 1.045 355 V CA 1.916 64.310 62.300 0.157 0.000 1.024 355 V CB -0.658 31.262 31.823 0.161 0.000 0.651 355 V HN 0.369 nan 8.190 nan 0.000 0.449 356 L N -0.304 120.967 121.223 0.081 0.000 2.046 356 L HA -0.205 4.104 4.340 -0.053 0.000 0.208 356 L C 2.588 179.493 176.870 0.058 0.000 1.077 356 L CA 1.774 56.655 54.840 0.068 0.000 0.747 356 L CB -0.704 41.389 42.059 0.056 0.000 0.896 356 L HN 0.395 nan 8.230 nan 0.000 0.432 357 E N -0.852 119.356 120.200 0.014 0.000 2.110 357 E HA -0.260 4.058 4.350 -0.053 0.000 0.193 357 E C 2.036 178.659 176.600 0.039 0.000 0.988 357 E CA 1.343 57.735 56.400 -0.013 0.000 0.804 357 E CB -0.163 29.507 29.700 -0.050 0.000 0.745 357 E HN 0.460 nan 8.360 nan 0.000 0.458 358 Y N 0.996 121.209 120.300 -0.144 0.000 2.200 358 Y HA -0.112 4.405 4.550 -0.054 0.000 0.290 358 Y C 1.874 177.871 175.900 0.161 0.000 1.137 358 Y CA 1.206 59.250 58.100 -0.094 0.000 1.163 358 Y CB 0.151 38.345 38.460 -0.443 0.000 0.988 358 Y HN -0.066 nan 8.280 nan 0.000 0.518 359 L N -0.819 120.553 121.223 0.249 0.000 2.599 359 L HA -0.029 4.279 4.340 -0.053 0.000 0.230 359 L C -0.058 176.931 176.870 0.199 0.000 1.141 359 L CA 0.403 55.342 54.840 0.164 0.000 0.877 359 L CB -0.545 41.576 42.059 0.102 0.000 1.009 359 L HN 0.307 nan 8.230 nan 0.000 0.447 360 H N -0.945 118.136 119.070 0.020 0.000 2.826 360 H HA -0.119 4.405 4.556 -0.053 0.000 0.306 360 H C -0.230 175.097 175.328 -0.000 0.000 1.235 360 H CA 0.323 56.369 56.048 -0.002 0.000 1.150 360 H CB -2.080 27.683 29.762 0.001 0.000 1.409 360 H HN 0.219 nan 8.280 nan 0.000 0.420 361 L N 0.000 121.284 121.223 0.101 0.000 2.949 361 L HA 0.000 4.308 4.340 -0.053 0.000 0.249 361 L CA 0.000 54.874 54.840 0.056 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