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 2afx_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 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 0.000 177.599 177.584 0.025 0.000 1.274 33 A CA 0.000 52.050 52.037 0.021 0.000 0.836 33 A CB 0.000 19.000 19.000 0.001 0.000 0.831 34 S N 1.104 116.844 115.700 0.066 0.000 2.561 34 S HA 0.330 4.773 4.470 -0.045 0.000 0.294 34 S C 1.291 175.898 174.600 0.011 0.000 1.294 34 S CA 0.700 58.962 58.200 0.103 0.000 1.055 34 S CB 0.564 63.934 63.200 0.283 0.000 0.819 34 S HN 1.971 nan 8.310 nan 0.000 0.503 35 A N 6.161 129.005 122.820 0.041 0.000 2.460 35 A HA 0.211 4.504 4.320 -0.045 0.000 0.258 35 A C 1.515 179.116 177.584 0.029 0.000 1.300 35 A CA -0.191 51.841 52.037 -0.008 0.000 0.913 35 A CB -0.501 18.521 19.000 0.037 0.000 1.031 35 A HN 1.027 nan 8.150 nan 0.000 0.512 36 W N 0.385 121.710 121.300 0.041 0.000 2.350 36 W HA -0.091 4.542 4.660 -0.045 0.000 0.289 36 W C -1.891 174.667 176.519 0.065 0.000 1.215 36 W CA 1.376 58.752 57.345 0.051 0.000 1.236 36 W CB -2.020 27.462 29.460 0.037 0.000 1.130 36 W HN 0.263 nan 8.180 nan 0.000 0.541 37 P HA -0.103 nan 4.420 nan 0.000 0.228 37 P C 0.966 178.179 177.300 -0.144 0.000 1.151 37 P CA 1.912 64.674 63.100 -0.564 0.000 0.770 37 P CB -0.267 30.927 31.700 -0.843 0.000 0.786 38 E N -0.689 119.484 120.200 -0.044 0.000 2.474 38 E HA -0.044 4.279 4.350 -0.045 0.000 0.194 38 E C 1.469 178.169 176.600 0.167 0.000 1.041 38 E CA 0.089 56.522 56.400 0.054 0.000 0.874 38 E CB -0.105 29.666 29.700 0.117 0.000 0.914 38 E HN 0.404 nan 8.360 nan 0.000 0.498 39 E N 1.571 121.905 120.200 0.225 0.000 2.118 39 E HA -0.245 4.078 4.350 -0.045 0.000 0.195 39 E C 1.925 178.674 176.600 0.248 0.000 0.992 39 E CA 1.378 57.951 56.400 0.289 0.000 0.804 39 E CB -0.092 29.770 29.700 0.270 0.000 0.741 39 E HN 0.254 nan 8.360 nan 0.000 0.458 40 K N 0.625 121.137 120.400 0.186 0.000 2.211 40 K HA -0.163 4.130 4.320 -0.045 0.000 0.204 40 K C 1.325 178.034 176.600 0.180 0.000 1.047 40 K CA 1.820 58.227 56.287 0.201 0.000 0.935 40 K CB -0.341 32.267 32.500 0.180 0.000 0.728 40 K HN 0.118 nan 8.250 nan 0.000 0.452 41 N N -0.420 118.265 118.700 -0.025 0.000 2.381 41 N HA -0.102 4.612 4.740 -0.045 0.000 0.182 41 N C 0.523 175.767 175.510 -0.443 0.000 1.025 41 N CA 0.858 53.740 53.050 -0.281 0.000 0.888 41 N CB -0.009 38.133 38.487 -0.574 0.000 0.965 41 N HN 0.261 nan 8.380 nan 0.000 0.438 42 Y N -0.810 119.592 120.300 0.170 0.000 2.481 42 Y HA 0.165 4.688 4.550 -0.044 0.000 0.247 42 Y C 0.529 176.519 175.900 0.149 0.000 1.151 42 Y CA -0.554 57.620 58.100 0.124 0.000 1.238 42 Y CB -0.344 38.168 38.460 0.088 0.000 1.179 42 Y HN 0.123 nan 8.280 nan 0.000 0.524 43 H N 2.637 121.831 119.070 0.207 0.000 2.964 43 H HA 0.073 4.602 4.556 -0.045 0.000 0.328 43 H C -0.406 175.039 175.328 0.196 0.000 1.030 43 H CA 0.618 56.766 56.048 0.167 0.000 1.445 43 H CB 0.724 30.551 29.762 0.109 0.000 1.449 43 H HN 0.173 nan 8.280 nan 0.000 0.581 44 Q N 5.604 125.201 119.800 -0.340 0.000 2.348 44 Q HA 0.378 4.691 4.340 -0.045 0.000 0.271 44 Q C -2.355 173.510 176.000 -0.224 0.000 1.067 44 Q CA -2.000 53.687 55.803 -0.194 0.000 0.839 44 Q CB 2.192 30.858 28.738 -0.121 0.000 1.354 44 Q HN 0.618 nan 8.270 nan 0.000 0.447 45 P HA 0.299 nan 4.420 nan 0.000 0.278 45 P C -1.262 175.876 177.300 -0.271 0.000 1.258 45 P CA -0.461 62.605 63.100 -0.056 0.000 0.811 45 P CB 0.864 32.602 31.700 0.064 0.000 1.063 46 A N 3.332 125.882 122.820 -0.451 0.000 2.322 46 A HA 0.437 4.730 4.320 -0.045 0.000 0.327 46 A C 0.474 177.929 177.584 -0.216 0.000 1.394 46 A CA -0.789 50.959 52.037 -0.482 0.000 0.921 46 A CB -0.763 17.803 19.000 -0.723 0.000 1.153 46 A HN 0.444 nan 8.150 nan 0.000 0.523 47 I N 2.990 123.474 120.570 -0.144 0.000 2.618 47 I HA 0.012 4.155 4.170 -0.045 0.000 0.284 47 I C 0.162 176.246 176.117 -0.054 0.000 1.146 47 I CA 0.162 61.418 61.300 -0.075 0.000 1.425 47 I CB 0.645 38.613 38.000 -0.054 0.000 1.383 47 I HN 0.465 nan 8.210 nan 0.000 0.562 48 L N 6.439 127.646 121.223 -0.027 0.000 2.380 48 L HA 0.133 4.446 4.340 -0.045 0.000 0.273 48 L C 0.372 177.239 176.870 -0.005 0.000 1.138 48 L CA -0.529 54.304 54.840 -0.013 0.000 0.832 48 L CB 0.301 42.363 42.059 0.006 0.000 1.124 48 L HN 0.709 nan 8.230 nan 0.000 0.454 49 N N 0.903 119.600 118.700 -0.006 0.000 2.364 49 N HA 0.093 4.807 4.740 -0.045 0.000 0.264 49 N C 0.679 176.194 175.510 0.008 0.000 1.263 49 N CA -0.559 52.491 53.050 -0.000 0.000 0.959 49 N CB 0.384 38.869 38.487 -0.004 0.000 1.204 49 N HN 0.437 nan 8.380 nan 0.000 0.550 50 S N -0.545 115.160 115.700 0.010 0.000 2.365 50 S HA -0.239 4.205 4.470 -0.045 0.000 0.225 50 S C 1.793 176.399 174.600 0.010 0.000 1.039 50 S CA 1.601 59.808 58.200 0.012 0.000 1.033 50 S CB -0.710 62.496 63.200 0.010 0.000 0.887 50 S HN 0.718 nan 8.310 nan 0.000 0.447 51 S N 1.317 117.021 115.700 0.007 0.000 2.370 51 S HA -0.106 4.338 4.470 -0.045 0.000 0.226 51 S C 2.050 176.656 174.600 0.010 0.000 1.033 51 S CA 1.272 59.476 58.200 0.007 0.000 1.011 51 S CB -0.496 62.706 63.200 0.005 0.000 0.852 51 S HN 0.553 nan 8.310 nan 0.000 0.457 52 A N 1.183 124.009 122.820 0.009 0.000 1.930 52 A HA 0.109 4.402 4.320 -0.045 0.000 0.217 52 A C 2.210 179.806 177.584 0.019 0.000 1.175 52 A CA 1.248 53.293 52.037 0.013 0.000 0.627 52 A CB -0.708 18.297 19.000 0.009 0.000 0.815 52 A HN 0.573 nan 8.150 nan 0.000 0.443 53 L N -1.013 120.222 121.223 0.019 0.000 2.046 53 L HA -0.183 4.130 4.340 -0.045 0.000 0.208 53 L C 2.862 179.746 176.870 0.023 0.000 1.077 53 L CA 1.346 56.201 54.840 0.025 0.000 0.747 53 L CB -0.465 41.610 42.059 0.026 0.000 0.896 53 L HN 0.361 nan 8.230 nan 0.000 0.432 54 R N -0.424 120.086 120.500 0.017 0.000 2.096 54 R HA -0.210 4.104 4.340 -0.045 0.000 0.235 54 R C 2.263 178.574 176.300 0.019 0.000 1.127 54 R CA 1.373 57.481 56.100 0.014 0.000 0.968 54 R CB -0.331 29.975 30.300 0.009 0.000 0.861 54 R HN 0.451 nan 8.270 nan 0.000 0.440 55 Q N 0.666 120.478 119.800 0.019 0.000 2.084 55 Q HA -0.166 4.148 4.340 -0.045 0.000 0.202 55 Q C 1.933 177.951 176.000 0.029 0.000 0.978 55 Q CA 1.259 57.075 55.803 0.022 0.000 0.844 55 Q CB 0.166 28.916 28.738 0.020 0.000 0.898 55 Q HN 0.206 nan 8.270 nan 0.000 0.426 56 I N 0.863 121.453 120.570 0.033 0.000 2.252 56 I HA -0.192 3.951 4.170 -0.045 0.000 0.245 56 I C 2.454 178.598 176.117 0.044 0.000 1.102 56 I CA 1.313 62.639 61.300 0.042 0.000 1.385 56 I CB -1.877 36.152 38.000 0.049 0.000 1.064 56 I HN 0.228 nan 8.210 nan 0.000 0.414 57 A N 0.631 123.474 122.820 0.038 0.000 1.908 57 A HA -0.175 4.118 4.320 -0.045 0.000 0.218 57 A C 2.088 179.694 177.584 0.036 0.000 1.181 57 A CA 1.472 53.532 52.037 0.038 0.000 0.627 57 A CB -0.426 18.590 19.000 0.027 0.000 0.818 57 A HN 0.397 nan 8.150 nan 0.000 0.445 58 E N -0.582 119.636 120.200 0.030 0.000 2.358 58 E HA -0.025 4.298 4.350 -0.045 0.000 0.195 58 E C 1.833 178.453 176.600 0.033 0.000 1.010 58 E CA 0.810 57.227 56.400 0.028 0.000 0.856 58 E CB -0.425 29.288 29.700 0.022 0.000 0.795 58 E HN 0.587 nan 8.360 nan 0.000 0.504 59 G N 0.608 109.431 108.800 0.038 0.000 2.880 59 G HA2 -0.070 3.863 3.960 -0.045 0.000 0.209 59 G HA3 -0.070 3.863 3.960 -0.045 0.000 0.209 59 G C 0.718 175.647 174.900 0.048 0.000 1.157 59 G CA 0.306 45.431 45.100 0.041 0.000 0.779 59 G HN 0.147 nan 8.290 nan 0.000 0.539 60 T N -0.612 113.974 114.554 0.053 0.000 2.888 60 T HA 0.551 4.874 4.350 -0.045 0.000 0.284 60 T C -0.669 174.069 174.700 0.062 0.000 1.017 60 T CA -0.441 61.696 62.100 0.061 0.000 1.022 60 T CB 1.633 70.543 68.868 0.069 0.000 1.013 60 T HN -0.015 nan 8.240 nan 0.000 0.465 61 S N 4.290 120.032 115.700 0.069 0.000 2.733 61 S HA 0.338 4.781 4.470 -0.045 0.000 0.307 61 S C 0.934 175.595 174.600 0.100 0.000 1.127 61 S CA -0.813 57.430 58.200 0.073 0.000 1.097 61 S CB 0.556 63.794 63.200 0.063 0.000 1.003 61 S HN 0.697 nan 8.310 nan 0.000 0.477 62 I N 5.675 126.312 120.570 0.112 0.000 2.394 62 I HA -0.084 4.059 4.170 -0.045 0.000 0.251 62 I C 2.316 178.562 176.117 0.214 0.000 1.136 62 I CA 2.238 63.644 61.300 0.175 0.000 1.425 62 I CB -0.351 37.748 38.000 0.164 0.000 1.079 62 I HN 0.812 nan 8.210 nan 0.000 0.425 63 S N -0.460 115.312 115.700 0.120 0.000 2.383 63 S HA -0.117 4.326 4.470 -0.045 0.000 0.227 63 S C 1.905 176.600 174.600 0.157 0.000 1.026 63 S CA 0.825 59.090 58.200 0.108 0.000 0.981 63 S CB -0.573 62.645 63.200 0.029 0.000 0.818 63 S HN 0.461 nan 8.310 nan 0.000 0.472 64 E N 1.255 121.528 120.200 0.120 0.000 2.072 64 E HA -0.069 4.254 4.350 -0.045 0.000 0.191 64 E C 1.997 178.673 176.600 0.126 0.000 0.985 64 E CA 1.074 57.537 56.400 0.105 0.000 0.801 64 E CB -0.448 29.297 29.700 0.075 0.000 0.750 64 E HN 0.633 nan 8.360 nan 0.000 0.452 65 M N -0.316 119.370 119.600 0.143 0.000 2.086 65 M HA -0.171 4.282 4.480 -0.045 0.000 0.261 65 M C 2.168 178.552 176.300 0.140 0.000 1.067 65 M CA 1.498 56.871 55.300 0.122 0.000 1.116 65 M CB -0.265 32.407 32.600 0.120 0.000 1.348 65 M HN 0.196 nan 8.290 nan 0.000 0.407 66 W N 1.182 122.496 121.300 0.023 0.000 2.333 66 W HA -0.292 4.341 4.660 -0.046 0.000 0.316 66 W C 2.363 178.887 176.519 0.009 0.000 1.215 66 W CA 2.344 59.699 57.345 0.016 0.000 1.278 66 W CB -0.755 28.713 29.460 0.013 0.000 1.154 66 W HN 0.490 nan 8.180 nan 0.000 0.486 67 Q N -0.256 119.710 119.800 0.277 0.000 2.083 67 Q HA -0.156 4.157 4.340 -0.045 0.000 0.198 67 Q C 1.633 177.684 176.000 0.084 0.000 0.969 67 Q CA 1.516 57.417 55.803 0.162 0.000 0.838 67 Q CB -0.249 28.569 28.738 0.133 0.000 0.900 67 Q HN 0.125 nan 8.270 nan 0.000 0.436 68 N N 0.028 118.780 118.700 0.087 0.000 2.409 68 N HA -0.021 4.692 4.740 -0.045 0.000 0.174 68 N C 0.508 176.098 175.510 0.134 0.000 1.037 68 N CA 0.805 53.905 53.050 0.083 0.000 0.898 68 N CB 0.364 38.892 38.487 0.068 0.000 1.010 68 N HN 0.274 nan 8.380 nan 0.000 0.445 69 D N -0.117 120.342 120.400 0.099 0.000 2.514 69 D HA 0.058 4.671 4.640 -0.045 0.000 0.249 69 D C 1.814 178.173 176.300 0.098 0.000 1.036 69 D CA -0.024 54.067 54.000 0.152 0.000 0.911 69 D CB 0.487 41.315 40.800 0.046 0.000 1.145 69 D HN 0.035 nan 8.370 nan 0.000 0.495 70 L N 1.190 122.368 121.223 -0.075 0.000 2.084 70 L HA 0.034 4.347 4.340 -0.045 0.000 0.202 70 L C 2.156 178.876 176.870 -0.250 0.000 1.074 70 L CA 1.619 56.325 54.840 -0.224 0.000 0.757 70 L CB -0.497 41.269 42.059 -0.489 0.000 0.918 70 L HN -0.155 nan 8.230 nan 0.000 0.444 71 Q N -0.159 119.509 119.800 -0.219 0.000 2.152 71 Q HA -0.181 4.132 4.340 -0.045 0.000 0.206 71 Q C -0.528 175.351 176.000 -0.202 0.000 0.985 71 Q CA 2.202 57.903 55.803 -0.170 0.000 0.863 71 Q CB -1.101 27.603 28.738 -0.057 0.000 0.904 71 Q HN 0.466 nan 8.270 nan 0.000 0.422 72 P HA -0.113 nan 4.420 nan 0.000 0.226 72 P C 0.582 177.642 177.300 -0.401 0.000 1.153 72 P CA 1.055 63.896 63.100 -0.432 0.000 0.777 72 P CB 0.101 31.303 31.700 -0.830 0.000 0.794 73 L N -1.921 119.110 121.223 -0.320 0.000 2.567 73 L HA 0.101 4.414 4.340 -0.045 0.000 0.225 73 L C 0.932 177.722 176.870 -0.133 0.000 1.119 73 L CA 0.043 54.776 54.840 -0.178 0.000 0.871 73 L CB -0.204 41.797 42.059 -0.096 0.000 1.036 73 L HN -0.078 nan 8.230 nan 0.000 0.459 74 L N 3.130 124.261 121.223 -0.153 0.000 2.437 74 L HA 0.271 4.584 4.340 -0.045 0.000 0.243 74 L C -0.100 176.708 176.870 -0.103 0.000 1.346 74 L CA 0.082 54.841 54.840 -0.135 0.000 1.233 74 L CB -0.594 41.380 42.059 -0.141 0.000 1.436 74 L HN 0.205 nan 8.230 nan 0.000 0.416 75 I N -3.244 117.277 120.570 -0.082 0.000 3.095 75 I HA 0.455 4.598 4.170 -0.045 0.000 0.310 75 I C -0.361 175.751 176.117 -0.008 0.000 1.196 75 I CA -1.066 60.206 61.300 -0.046 0.000 0.985 75 I CB 2.070 40.046 38.000 -0.040 0.000 1.250 75 I HN 0.030 nan 8.210 nan 0.000 0.446 76 E N 3.531 123.753 120.200 0.037 0.000 2.351 76 E HA 0.162 4.485 4.350 -0.045 0.000 0.266 76 E C -0.357 176.289 176.600 0.076 0.000 1.031 76 E CA -0.261 56.212 56.400 0.123 0.000 0.911 76 E CB 0.544 30.370 29.700 0.210 0.000 0.986 76 E HN 0.722 nan 8.360 nan 0.000 0.446 77 R N 3.888 124.447 120.500 0.099 0.000 2.583 77 R HA 0.109 4.422 4.340 -0.045 0.000 0.329 77 R C -0.988 175.325 176.300 0.021 0.000 1.166 77 R CA -0.674 55.434 56.100 0.014 0.000 1.264 77 R CB -0.542 29.795 30.300 0.061 0.000 1.324 77 R HN 0.402 nan 8.270 nan 0.000 0.684 78 Y N -0.567 119.785 120.300 0.087 0.000 2.426 78 Y HA 0.522 5.045 4.550 -0.045 0.000 0.344 78 Y C -2.260 173.639 175.900 -0.001 0.000 1.256 78 Y CA -3.024 55.099 58.100 0.038 0.000 1.451 78 Y CB -0.264 38.265 38.460 0.116 0.000 1.342 78 Y HN -0.004 nan 8.280 nan 0.000 0.600 79 P HA 0.071 nan 4.420 nan 0.000 0.262 79 P C 0.781 178.032 177.300 -0.083 0.000 1.182 79 P CA 2.207 65.278 63.100 -0.048 0.000 0.761 79 P CB 0.546 32.189 31.700 -0.095 0.000 0.795 80 G N 1.869 110.550 108.800 -0.197 0.000 2.199 80 G HA2 -0.255 3.678 3.960 -0.045 0.000 0.254 80 G HA3 -0.255 3.678 3.960 -0.045 0.000 0.254 80 G C 0.427 175.201 174.900 -0.210 0.000 0.982 80 G CA 0.325 45.309 45.100 -0.193 0.000 0.632 80 G HN 0.801 nan 8.290 nan 0.000 0.529 81 S N 0.370 115.844 115.700 -0.376 0.000 2.614 81 S HA 0.621 5.064 4.470 -0.045 0.000 0.265 81 S C -0.809 173.668 174.600 -0.205 0.000 1.303 81 S CA -0.459 57.460 58.200 -0.468 0.000 1.000 81 S CB 2.022 64.612 63.200 -1.017 0.000 0.935 81 S HN -0.003 nan 8.310 nan 0.000 0.551 82 P HA 0.060 nan 4.420 nan 0.000 0.218 82 P C 1.627 178.939 177.300 0.021 0.000 1.149 82 P CA 1.363 64.444 63.100 -0.033 0.000 0.817 82 P CB -0.428 31.255 31.700 -0.029 0.000 0.785 83 G N -0.681 108.092 108.800 -0.045 0.000 2.422 83 G HA2 -0.237 3.696 3.960 -0.045 0.000 0.218 83 G HA3 -0.237 3.696 3.960 -0.045 0.000 0.218 83 G C 1.828 176.743 174.900 0.025 0.000 1.140 83 G CA 0.919 46.012 45.100 -0.013 0.000 0.775 83 G HN 0.296 nan 8.290 nan 0.000 0.545 84 S N -0.671 115.031 115.700 0.003 0.000 2.368 84 S HA -0.177 4.266 4.470 -0.045 0.000 0.225 84 S C 2.091 176.795 174.600 0.175 0.000 1.030 84 S CA 1.485 59.750 58.200 0.109 0.000 0.999 84 S CB -0.457 62.760 63.200 0.029 0.000 0.844 84 S HN 0.491 nan 8.310 nan 0.000 0.459 85 Y N 2.010 122.315 120.300 0.007 0.000 2.145 85 Y HA -0.026 4.498 4.550 -0.044 0.000 0.286 85 Y C 2.426 178.320 175.900 -0.010 0.000 1.145 85 Y CA 1.397 59.495 58.100 -0.003 0.000 1.148 85 Y CB -0.948 37.492 38.460 -0.033 0.000 0.981 85 Y HN 0.313 nan 8.280 nan 0.000 0.507 86 A N 0.330 123.158 122.820 0.014 0.000 1.933 86 A HA -0.092 4.202 4.320 -0.045 0.000 0.218 86 A C 2.407 179.928 177.584 -0.105 0.000 1.175 86 A CA 1.796 53.790 52.037 -0.071 0.000 0.628 86 A CB -1.449 17.554 19.000 0.005 0.000 0.814 86 A HN 0.598 nan 8.150 nan 0.000 0.444 87 A N -0.247 122.549 122.820 -0.040 0.000 1.902 87 A HA -0.149 4.144 4.320 -0.045 0.000 0.217 87 A C 2.231 179.707 177.584 -0.182 0.000 1.181 87 A CA 1.761 53.783 52.037 -0.024 0.000 0.623 87 A CB -0.474 18.611 19.000 0.142 0.000 0.818 87 A HN 0.552 nan 8.150 nan 0.000 0.443 88 R N -0.868 119.478 120.500 -0.257 0.000 2.081 88 R HA -0.158 4.155 4.340 -0.045 0.000 0.235 88 R C 2.266 178.315 176.300 -0.418 0.000 1.131 88 R CA 1.636 57.461 56.100 -0.458 0.000 0.960 88 R CB -0.214 29.894 30.300 -0.320 0.000 0.856 88 R HN 0.472 nan 8.270 nan 0.000 0.436 89 Q N -0.539 119.010 119.800 -0.418 0.000 2.084 89 Q HA -0.212 4.102 4.340 -0.045 0.000 0.202 89 Q C 1.964 177.820 176.000 -0.241 0.000 0.978 89 Q CA 1.905 57.489 55.803 -0.364 0.000 0.844 89 Q CB -0.571 27.918 28.738 -0.414 0.000 0.898 89 Q HN 0.581 nan 8.270 nan 0.000 0.426 90 H N 0.685 119.582 119.070 -0.288 0.000 2.293 90 H HA -0.023 4.507 4.556 -0.045 0.000 0.300 90 H C 1.988 177.135 175.328 -0.301 0.000 1.082 90 H CA 1.710 57.612 56.048 -0.243 0.000 1.308 90 H CB -0.289 29.351 29.762 -0.203 0.000 1.375 90 H HN 0.135 nan 8.280 nan 0.000 0.495 91 I N -0.102 120.151 120.570 -0.530 0.000 2.163 91 I HA -0.316 3.827 4.170 -0.045 0.000 0.243 91 I C 2.503 178.251 176.117 -0.614 0.000 1.085 91 I CA 1.687 62.540 61.300 -0.745 0.000 1.347 91 I CB -0.274 37.148 38.000 -0.963 0.000 1.044 91 I HN 0.370 nan 8.210 nan 0.000 0.408 92 M N -0.368 118.946 119.600 -0.478 0.000 2.117 92 M HA -0.254 4.199 4.480 -0.045 0.000 0.262 92 M C 2.374 178.505 176.300 -0.282 0.000 1.065 92 M CA 1.863 56.954 55.300 -0.349 0.000 1.114 92 M CB -0.435 32.001 32.600 -0.273 0.000 1.361 92 M HN 0.236 nan 8.290 nan 0.000 0.408 93 Q N -0.339 119.301 119.800 -0.267 0.000 2.084 93 Q HA -0.125 4.188 4.340 -0.045 0.000 0.202 93 Q C 2.177 178.049 176.000 -0.214 0.000 0.978 93 Q CA 1.018 56.703 55.803 -0.196 0.000 0.844 93 Q CB -0.106 28.542 28.738 -0.150 0.000 0.898 93 Q HN 0.373 nan 8.270 nan 0.000 0.426 94 R N 0.356 120.661 120.500 -0.325 0.000 2.120 94 R HA -0.055 4.258 4.340 -0.045 0.000 0.234 94 R C 2.067 178.213 176.300 -0.256 0.000 1.123 94 R CA 1.007 56.926 56.100 -0.301 0.000 0.975 94 R CB -0.403 29.626 30.300 -0.452 0.000 0.866 94 R HN 0.372 nan 8.270 nan 0.000 0.446 95 I N 0.834 121.215 120.570 -0.315 0.000 2.333 95 I HA -0.222 3.922 4.170 -0.045 0.000 0.246 95 I C 2.302 178.325 176.117 -0.156 0.000 1.106 95 I CA 0.992 62.092 61.300 -0.333 0.000 1.411 95 I CB -0.214 37.503 38.000 -0.472 0.000 1.082 95 I HN 0.137 nan 8.210 nan 0.000 0.420 96 Q N 0.785 120.512 119.800 -0.123 0.000 2.170 96 Q HA -0.220 4.094 4.340 -0.045 0.000 0.203 96 Q C 2.121 178.116 176.000 -0.008 0.000 0.976 96 Q CA 1.380 57.160 55.803 -0.040 0.000 0.858 96 Q CB -0.249 28.456 28.738 -0.056 0.000 0.907 96 Q HN 0.574 nan 8.270 nan 0.000 0.433 97 R N 0.273 120.753 120.500 -0.033 0.000 2.280 97 R HA 0.019 4.332 4.340 -0.045 0.000 0.207 97 R C 0.466 176.781 176.300 0.024 0.000 1.043 97 R CA 0.186 56.281 56.100 -0.009 0.000 1.006 97 R CB -0.373 29.911 30.300 -0.026 0.000 0.885 97 R HN 0.088 nan 8.270 nan 0.000 0.467 98 L N 1.624 122.878 121.223 0.053 0.000 2.453 98 L HA 0.085 4.398 4.340 -0.045 0.000 0.261 98 L C 1.452 178.397 176.870 0.125 0.000 1.179 98 L CA -0.287 54.619 54.840 0.110 0.000 0.813 98 L CB 0.811 42.986 42.059 0.193 0.000 1.110 98 L HN 0.155 nan 8.230 nan 0.000 0.466 99 Q N 1.356 121.219 119.800 0.104 0.000 2.137 99 Q HA 0.038 4.352 4.340 -0.045 0.000 0.198 99 Q C 0.722 176.754 176.000 0.053 0.000 0.960 99 Q CA 0.641 56.484 55.803 0.067 0.000 0.847 99 Q CB 0.031 28.794 28.738 0.043 0.000 0.915 99 Q HN 0.788 nan 8.270 nan 0.000 0.448 100 A N 1.754 124.610 122.820 0.059 0.000 2.507 100 A HA -0.065 4.228 4.320 -0.045 0.000 0.235 100 A C 0.062 177.582 177.584 -0.107 0.000 1.070 100 A CA -0.073 51.910 52.037 -0.089 0.000 0.768 100 A CB 0.151 19.007 19.000 -0.241 0.000 1.011 100 A HN 0.092 nan 8.150 nan 0.000 0.502 101 D N 1.282 121.563 120.400 -0.199 0.000 2.885 101 D HA 0.143 4.756 4.640 -0.045 0.000 0.234 101 D C -0.683 175.556 176.300 -0.101 0.000 1.129 101 D CA -0.089 53.844 54.000 -0.111 0.000 0.991 101 D CB -0.598 40.140 40.800 -0.103 0.000 1.137 101 D HN 0.407 nan 8.370 nan 0.000 0.459 102 W N 0.607 121.908 121.300 0.001 0.000 2.251 102 W HA 0.214 4.847 4.660 -0.045 0.000 0.327 102 W C 0.232 176.747 176.519 -0.007 0.000 1.361 102 W CA -0.711 56.633 57.345 -0.001 0.000 1.234 102 W CB 0.782 30.237 29.460 -0.007 0.000 1.212 102 W HN -0.146 nan 8.180 nan 0.000 0.557 103 V N 6.131 126.201 119.914 0.260 0.000 2.347 103 V HA 0.294 4.387 4.120 -0.045 0.000 0.280 103 V C 0.076 176.252 176.094 0.137 0.000 1.021 103 V CA -0.930 61.457 62.300 0.145 0.000 0.847 103 V CB 0.547 32.423 31.823 0.088 0.000 0.990 103 V HN 0.347 nan 8.190 nan 0.000 0.444 104 L N 5.248 126.523 121.223 0.086 0.000 2.307 104 L HA 0.597 4.911 4.340 -0.045 0.000 0.282 104 L C 0.107 176.995 176.870 0.029 0.000 1.051 104 L CA -0.169 54.694 54.840 0.038 0.000 0.804 104 L CB 1.319 43.370 42.059 -0.013 0.000 1.197 104 L HN 0.635 nan 8.230 nan 0.000 0.431 105 E N 3.694 123.910 120.200 0.027 0.000 2.272 105 E HA 0.479 4.802 4.350 -0.045 0.000 0.269 105 E C -1.304 175.322 176.600 0.043 0.000 0.877 105 E CA -0.803 55.620 56.400 0.038 0.000 0.755 105 E CB 2.904 32.633 29.700 0.049 0.000 1.192 105 E HN 0.265 nan 8.360 nan 0.000 0.422 106 I N 2.351 122.954 120.570 0.055 0.000 2.330 106 I HA 0.163 4.306 4.170 -0.045 0.000 0.289 106 I C -0.376 175.817 176.117 0.127 0.000 1.001 106 I CA -0.765 60.581 61.300 0.076 0.000 1.193 106 I CB 1.020 39.052 38.000 0.053 0.000 1.345 106 I HN 0.535 nan 8.210 nan 0.000 0.461 107 D N 5.449 125.962 120.400 0.188 0.000 2.485 107 D HA 0.248 4.861 4.640 -0.045 0.000 0.221 107 D C -0.534 175.960 176.300 0.324 0.000 1.112 107 D CA -0.013 54.146 54.000 0.264 0.000 0.911 107 D CB 0.687 41.675 40.800 0.313 0.000 1.019 107 D HN 0.369 nan 8.370 nan 0.000 0.516 108 T N 4.117 118.814 114.554 0.238 0.000 2.795 108 T HA 0.611 4.934 4.350 -0.045 0.000 0.282 108 T C -0.421 174.386 174.700 0.177 0.000 0.980 108 T CA -0.461 61.732 62.100 0.155 0.000 1.012 108 T CB 0.379 69.294 68.868 0.079 0.000 0.936 108 T HN 0.349 nan 8.240 nan 0.000 0.457 109 F N 0.752 120.674 119.950 -0.047 0.000 2.711 109 F HA 0.757 5.257 4.527 -0.045 0.000 0.313 109 F C -2.137 173.677 175.800 0.023 0.000 1.141 109 F CA -1.682 56.255 58.000 -0.106 0.000 0.941 109 F CB 0.912 39.604 39.000 -0.514 0.000 1.349 109 F HN 0.310 nan 8.300 nan 0.000 0.464 110 L N 1.879 123.179 121.223 0.127 0.000 2.334 110 L HA 0.772 5.086 4.340 -0.045 0.000 0.275 110 L C -0.181 176.815 176.870 0.210 0.000 1.036 110 L CA -0.838 54.046 54.840 0.073 0.000 0.807 110 L CB 1.807 43.866 42.059 0.000 0.000 1.231 110 L HN 0.868 nan 8.230 nan 0.000 0.438 111 S N 0.809 116.622 115.700 0.189 0.000 2.556 111 S HA 0.350 4.794 4.470 -0.045 0.000 0.271 111 S C -1.074 173.601 174.600 0.126 0.000 1.135 111 S CA -0.641 57.674 58.200 0.192 0.000 0.858 111 S CB 1.980 65.379 63.200 0.331 0.000 1.114 111 S HN 0.551 nan 8.310 nan 0.000 0.468 112 Q N 1.680 121.529 119.800 0.082 0.000 2.373 112 Q HA 0.612 4.925 4.340 -0.045 0.000 0.255 112 Q C -0.071 176.074 176.000 0.241 0.000 0.980 112 Q CA 0.315 56.225 55.803 0.179 0.000 0.882 112 Q CB 0.863 29.696 28.738 0.158 0.000 1.249 112 Q HN 0.820 nan 8.270 nan 0.000 0.438 113 T N -0.213 114.436 114.554 0.158 0.000 2.812 113 T HA 0.527 4.850 4.350 -0.045 0.000 0.294 113 T C -2.228 172.438 174.700 -0.057 0.000 1.159 113 T CA -1.638 60.524 62.100 0.104 0.000 1.008 113 T CB 1.212 69.975 68.868 -0.175 0.000 1.289 113 T HN 0.416 nan 8.240 nan 0.000 0.514 114 P HA 0.065 nan 4.420 nan 0.000 0.225 114 P C -0.018 176.905 177.300 -0.629 0.000 1.148 114 P CA 0.860 63.719 63.100 -0.401 0.000 0.779 114 P CB -0.178 31.212 31.700 -0.516 0.000 0.780 115 Y N -1.320 118.850 120.300 -0.217 0.000 2.658 115 Y HA 0.466 4.989 4.550 -0.045 0.000 0.276 115 Y C 1.578 177.358 175.900 -0.200 0.000 1.167 115 Y CA 0.135 58.088 58.100 -0.245 0.000 1.230 115 Y CB -0.165 38.063 38.460 -0.388 0.000 1.144 115 Y HN -0.086 nan 8.280 nan 0.000 0.529 116 G N -0.388 108.375 108.800 -0.062 0.000 2.660 116 G HA2 -0.242 3.692 3.960 -0.045 0.000 0.247 116 G HA3 -0.242 3.692 3.960 -0.045 0.000 0.247 116 G C -0.615 174.353 174.900 0.114 0.000 1.328 116 G CA -1.126 43.965 45.100 -0.014 0.000 0.884 116 G HN 0.215 nan 8.290 nan 0.000 0.531 117 Y N 0.975 121.241 120.300 -0.057 0.000 2.610 117 Y HA 0.395 4.918 4.550 -0.045 0.000 0.332 117 Y C 1.620 177.461 175.900 -0.098 0.000 1.201 117 Y CA -0.064 58.012 58.100 -0.040 0.000 1.465 117 Y CB 0.443 38.892 38.460 -0.018 0.000 1.283 117 Y HN 0.440 nan 8.280 nan 0.000 0.563 118 R N 1.155 121.677 120.500 0.038 0.000 2.799 118 R HA 0.396 4.709 4.340 -0.045 0.000 0.270 118 R C -1.183 174.988 176.300 -0.213 0.000 1.010 118 R CA -0.999 54.994 56.100 -0.179 0.000 0.916 118 R CB 2.199 32.238 30.300 -0.434 0.000 1.228 118 R HN 0.517 nan 8.270 nan 0.000 0.469 119 S N 0.870 116.349 115.700 -0.369 0.000 2.525 119 S HA 0.710 5.154 4.470 -0.045 0.000 0.290 119 S C -1.204 173.007 174.600 -0.648 0.000 1.152 119 S CA -0.441 57.549 58.200 -0.350 0.000 1.072 119 S CB 0.448 63.518 63.200 -0.216 0.000 1.027 119 S HN 0.360 nan 8.310 nan 0.000 0.500 120 F N 1.280 120.864 119.950 -0.611 0.000 2.603 120 F HA 0.561 5.062 4.527 -0.044 0.000 0.317 120 F C 0.151 175.692 175.800 -0.433 0.000 1.066 120 F CA -0.751 56.907 58.000 -0.570 0.000 0.941 120 F CB 2.538 40.990 39.000 -0.912 0.000 1.291 120 F HN 0.410 nan 8.300 nan 0.000 0.472 121 S N 1.913 117.697 115.700 0.139 0.000 2.775 121 S HA 0.339 4.782 4.470 -0.045 0.000 0.277 121 S C -1.040 173.821 174.600 0.435 0.000 1.156 121 S CA -0.933 57.416 58.200 0.247 0.000 1.081 121 S CB 0.719 64.032 63.200 0.189 0.000 1.054 121 S HN 0.434 nan 8.310 nan 0.000 0.482 122 N N 2.125 121.107 118.700 0.470 0.000 2.513 122 N HA 0.449 5.163 4.740 -0.045 0.000 0.274 122 N C -0.541 175.136 175.510 0.278 0.000 1.189 122 N CA -0.099 53.230 53.050 0.464 0.000 0.975 122 N CB 0.775 39.524 38.487 0.437 0.000 1.157 122 N HN 0.509 nan 8.380 nan 0.000 0.465 123 I N 2.040 122.733 120.570 0.206 0.000 2.378 123 I HA 0.370 4.513 4.170 -0.045 0.000 0.291 123 I C -0.466 175.712 176.117 0.101 0.000 0.992 123 I CA -0.628 60.714 61.300 0.069 0.000 1.154 123 I CB 1.084 39.012 38.000 -0.120 0.000 1.315 123 I HN 0.210 nan 8.210 nan 0.000 0.448 124 I N 4.954 125.556 120.570 0.054 0.000 2.465 124 I HA 0.330 4.473 4.170 -0.045 0.000 0.291 124 I C -0.100 176.040 176.117 0.038 0.000 1.014 124 I CA -0.120 61.194 61.300 0.022 0.000 1.093 124 I CB 2.064 40.068 38.000 0.006 0.000 1.267 124 I HN 0.401 nan 8.210 nan 0.000 0.431 125 S N 3.752 119.482 115.700 0.050 0.000 2.596 125 S HA 0.731 5.174 4.470 -0.045 0.000 0.318 125 S C -0.755 174.038 174.600 0.322 0.000 1.097 125 S CA -0.303 57.966 58.200 0.114 0.000 1.080 125 S CB 0.627 63.758 63.200 -0.115 0.000 0.991 125 S HN 0.617 nan 8.310 nan 0.000 0.471 126 T N 5.537 120.303 114.554 0.353 0.000 2.848 126 T HA 0.480 4.803 4.350 -0.045 0.000 0.285 126 T C -0.633 174.158 174.700 0.152 0.000 0.995 126 T CA -0.538 61.701 62.100 0.231 0.000 0.970 126 T CB 0.993 69.850 68.868 -0.018 0.000 0.976 126 T HN 0.523 nan 8.240 nan 0.000 0.441 127 L N 3.362 124.564 121.223 -0.036 0.000 2.307 127 L HA 0.440 4.753 4.340 -0.045 0.000 0.282 127 L C 0.317 177.204 176.870 0.028 0.000 1.051 127 L CA -0.836 53.864 54.840 -0.232 0.000 0.804 127 L CB 0.464 42.207 42.059 -0.527 0.000 1.197 127 L HN 0.768 nan 8.230 nan 0.000 0.431 128 N N 2.254 120.954 118.700 -0.001 0.000 2.641 128 N HA -0.145 4.568 4.740 -0.045 0.000 0.267 128 N C -2.165 173.468 175.510 0.205 0.000 1.087 128 N CA -0.082 53.004 53.050 0.060 0.000 0.731 128 N CB -0.680 37.801 38.487 -0.009 0.000 0.886 128 N HN 0.472 nan 8.380 nan 0.000 0.547 129 P HA -0.190 nan 4.420 nan 0.000 0.217 129 P C 1.671 179.106 177.300 0.225 0.000 1.151 129 P CA 1.944 65.112 63.100 0.113 0.000 0.849 129 P CB 0.044 31.780 31.700 0.060 0.000 0.787 130 T N -4.348 110.296 114.554 0.151 0.000 3.100 130 T HA 0.332 4.655 4.350 -0.045 0.000 0.253 130 T C 0.909 175.634 174.700 0.042 0.000 1.118 130 T CA -0.029 62.131 62.100 0.099 0.000 1.058 130 T CB -0.735 68.132 68.868 -0.002 0.000 0.953 130 T HN 0.046 nan 8.240 nan 0.000 0.515 131 A N 1.656 124.528 122.820 0.087 0.000 2.531 131 A HA 0.268 4.562 4.320 -0.045 0.000 0.236 131 A C 1.374 178.960 177.584 0.004 0.000 1.062 131 A CA -0.189 51.810 52.037 -0.064 0.000 0.760 131 A CB 0.233 19.106 19.000 -0.212 0.000 0.995 131 A HN 0.487 nan 8.150 nan 0.000 0.501 132 K N 0.853 121.103 120.400 -0.249 0.000 2.155 132 K HA -0.064 4.229 4.320 -0.045 0.000 0.203 132 K C 0.418 176.987 176.600 -0.052 0.000 1.052 132 K CA 1.083 57.112 56.287 -0.431 0.000 0.948 132 K CB 0.016 31.799 32.500 -1.195 0.000 0.728 132 K HN 0.672 nan 8.250 nan 0.000 0.448 133 R N 0.244 120.695 120.500 -0.081 0.000 2.637 133 R HA 0.358 4.671 4.340 -0.045 0.000 0.291 133 R C -1.103 175.080 176.300 -0.195 0.000 0.963 133 R CA -0.621 55.505 56.100 0.044 0.000 0.901 133 R CB 1.623 31.950 30.300 0.046 0.000 1.160 133 R HN 0.055 nan 8.270 nan 0.000 0.457 134 H N 0.538 119.622 119.070 0.025 0.000 2.806 134 H HA 0.298 4.827 4.556 -0.045 0.000 0.367 134 H C -1.260 174.019 175.328 -0.083 0.000 1.136 134 H CA -0.841 55.188 56.048 -0.032 0.000 1.178 134 H CB 1.707 31.442 29.762 -0.045 0.000 1.718 134 H HN 0.241 nan 8.280 nan 0.000 0.540 135 L N 3.136 124.330 121.223 -0.049 0.000 2.305 135 L HA 0.521 4.835 4.340 -0.045 0.000 0.281 135 L C -1.143 175.656 176.870 -0.119 0.000 1.085 135 L CA -0.272 54.418 54.840 -0.251 0.000 0.813 135 L CB 0.652 42.456 42.059 -0.424 0.000 1.157 135 L HN 0.447 nan 8.230 nan 0.000 0.436 136 V N 6.527 126.345 119.914 -0.161 0.000 2.444 136 V HA 0.443 4.537 4.120 -0.045 0.000 0.294 136 V C -0.067 175.924 176.094 -0.172 0.000 1.022 136 V CA -0.614 61.601 62.300 -0.142 0.000 0.850 136 V CB 1.441 33.162 31.823 -0.170 0.000 0.992 136 V HN 0.641 nan 8.190 nan 0.000 0.426 137 L N 4.252 125.376 121.223 -0.165 0.000 2.317 137 L HA 0.971 5.285 4.340 -0.045 0.000 0.281 137 L C 0.178 176.883 176.870 -0.275 0.000 1.024 137 L CA -0.371 54.357 54.840 -0.186 0.000 0.810 137 L CB 1.695 43.663 42.059 -0.152 0.000 1.240 137 L HN 0.780 nan 8.230 nan 0.000 0.427 138 A N 1.906 124.587 122.820 -0.233 0.000 2.609 138 A HA 0.886 5.179 4.320 -0.045 0.000 0.291 138 A C -0.915 176.604 177.584 -0.108 0.000 1.096 138 A CA -0.481 51.390 52.037 -0.277 0.000 0.684 138 A CB 1.793 20.685 19.000 -0.181 0.000 1.282 138 A HN 0.980 nan 8.150 nan 0.000 0.412 139 C N -0.889 118.376 119.300 -0.058 0.000 3.284 139 C HA 0.888 5.321 4.460 -0.045 0.000 0.348 139 C C -0.782 174.423 174.990 0.359 0.000 1.448 139 C CA -0.535 58.572 59.018 0.148 0.000 1.223 139 C CB 0.510 28.270 27.740 0.034 0.000 1.588 139 C HN 1.684 nan 8.230 nan 0.000 0.451 140 H N -0.680 118.592 119.070 0.336 0.000 2.472 140 H HA 0.645 5.174 4.556 -0.045 0.000 0.338 140 H C -0.108 175.433 175.328 0.356 0.000 1.133 140 H CA -0.211 56.068 56.048 0.385 0.000 1.216 140 H CB 0.798 30.740 29.762 0.301 0.000 1.497 140 H HN 0.890 nan 8.280 nan 0.000 0.500 141 Y N 0.893 121.381 120.300 0.315 0.000 2.449 141 Y HA 0.177 4.700 4.550 -0.045 0.000 0.254 141 Y C -0.264 175.758 175.900 0.203 0.000 1.140 141 Y CA -0.784 57.426 58.100 0.183 0.000 1.272 141 Y CB -0.001 38.561 38.460 0.170 0.000 1.114 141 Y HN 0.672 nan 8.280 nan 0.000 0.525 142 D N 1.853 122.192 120.400 -0.101 0.000 2.344 142 D HA 0.216 4.829 4.640 -0.045 0.000 0.244 142 D C -0.207 176.230 176.300 0.228 0.000 1.134 142 D CA 0.069 54.046 54.000 -0.038 0.000 0.930 142 D CB 1.755 42.539 40.800 -0.026 0.000 1.175 142 D HN 0.304 nan 8.370 nan 0.000 0.437 143 S N -0.618 115.202 115.700 0.200 0.000 2.568 143 S HA 0.364 4.808 4.470 -0.045 0.000 0.302 143 S C -0.127 174.632 174.600 0.266 0.000 1.082 143 S CA -1.147 57.238 58.200 0.309 0.000 1.009 143 S CB 2.046 65.407 63.200 0.268 0.000 1.069 143 S HN 0.571 nan 8.310 nan 0.000 0.500 144 K N 1.156 121.703 120.400 0.245 0.000 2.448 144 K HA 0.057 4.350 4.320 -0.045 0.000 0.278 144 K C -0.852 175.560 176.600 -0.315 0.000 1.009 144 K CA -0.367 55.782 56.287 -0.229 0.000 0.995 144 K CB 0.143 32.222 32.500 -0.702 0.000 0.917 144 K HN 0.709 nan 8.250 nan 0.000 0.481 145 Y N 4.830 124.800 120.300 -0.551 0.000 2.442 145 Y HA 0.219 4.742 4.550 -0.044 0.000 0.330 145 Y C -1.332 174.080 175.900 -0.814 0.000 1.129 145 Y CA 0.227 57.985 58.100 -0.570 0.000 1.365 145 Y CB 0.249 38.338 38.460 -0.619 0.000 1.233 145 Y HN 0.425 nan 8.280 nan 0.000 0.529 146 F N 3.287 122.480 119.950 -1.263 0.000 2.596 146 F HA 0.315 4.815 4.527 -0.045 0.000 0.311 146 F C -0.251 175.040 175.800 -0.848 0.000 1.116 146 F CA -1.040 56.420 58.000 -0.900 0.000 0.957 146 F CB 1.639 40.378 39.000 -0.435 0.000 1.250 146 F HN 0.506 nan 8.300 nan 0.000 0.444 147 S N 1.212 116.710 115.700 -0.337 0.000 2.585 147 S HA 0.284 4.727 4.470 -0.045 0.000 0.273 147 S C -0.394 174.327 174.600 0.203 0.000 1.339 147 S CA -0.638 57.531 58.200 -0.051 0.000 1.028 147 S CB 0.234 63.475 63.200 0.069 0.000 0.906 147 S HN 0.497 nan 8.310 nan 0.000 0.528 148 H N 0.823 119.937 119.070 0.074 0.000 3.070 148 H HA 0.147 4.676 4.556 -0.044 0.000 0.313 148 H C -0.720 174.704 175.328 0.160 0.000 0.997 148 H CA -0.108 56.006 56.048 0.110 0.000 1.438 148 H CB -0.163 29.647 29.762 0.080 0.000 1.455 148 H HN 0.792 nan 8.280 nan 0.000 0.575 149 W N 4.566 125.913 121.300 0.078 0.000 2.362 149 W HA 0.277 4.911 4.660 -0.043 0.000 0.316 149 W C -0.365 176.160 176.519 0.011 0.000 1.024 149 W CA -0.803 56.558 57.345 0.026 0.000 1.270 149 W CB 0.226 29.672 29.460 -0.023 0.000 1.273 149 W HN 0.801 nan 8.180 nan 0.000 0.424 150 N N 6.242 124.601 118.700 -0.569 0.000 2.725 150 N HA -0.336 4.377 4.740 -0.045 0.000 0.251 150 N C -0.029 175.309 175.510 -0.287 0.000 1.031 150 N CA 0.814 53.490 53.050 -0.624 0.000 0.720 150 N CB -0.874 36.851 38.487 -1.271 0.000 0.930 150 N HN 0.736 nan 8.380 nan 0.000 0.543 151 N N -1.955 116.669 118.700 -0.125 0.000 2.828 151 N HA -0.190 4.524 4.740 -0.045 0.000 0.248 151 N C -0.510 174.966 175.510 -0.056 0.000 1.044 151 N CA 1.400 54.413 53.050 -0.061 0.000 0.851 151 N CB -0.569 37.876 38.487 -0.070 0.000 1.136 151 N HN 0.596 nan 8.380 nan 0.000 0.572 152 R N 0.248 120.740 120.500 -0.014 0.000 2.668 152 R HA 0.707 5.020 4.340 -0.045 0.000 0.279 152 R C -0.167 176.104 176.300 -0.048 0.000 0.976 152 R CA -0.664 55.445 56.100 0.016 0.000 0.978 152 R CB 1.987 32.380 30.300 0.156 0.000 1.133 152 R HN -0.150 nan 8.270 nan 0.000 0.484 153 V N 2.639 122.496 119.914 -0.094 0.000 2.735 153 V HA 0.286 4.379 4.120 -0.045 0.000 0.310 153 V C -0.862 175.245 176.094 0.023 0.000 1.061 153 V CA -0.855 61.367 62.300 -0.129 0.000 0.913 153 V CB 1.876 33.533 31.823 -0.276 0.000 1.005 153 V HN 0.569 nan 8.190 nan 0.000 0.428 154 F N 5.137 125.081 119.950 -0.011 0.000 2.444 154 F HA 0.406 4.905 4.527 -0.046 0.000 0.360 154 F C 0.927 176.757 175.800 0.051 0.000 1.106 154 F CA -0.067 57.943 58.000 0.017 0.000 1.170 154 F CB 1.356 40.434 39.000 0.130 0.000 1.113 154 F HN 0.329 nan 8.300 nan 0.000 0.521 155 V N 3.427 122.978 119.914 -0.604 0.000 3.528 155 V HA 0.378 4.471 4.120 -0.045 0.000 0.294 155 V C 1.033 176.781 176.094 -0.578 0.000 1.404 155 V CA 0.190 62.235 62.300 -0.425 0.000 1.065 155 V CB -0.404 31.277 31.823 -0.236 0.000 0.904 155 V HN 1.222 nan 8.190 nan 0.000 0.435 156 G N 1.241 109.297 108.800 -1.241 0.000 2.369 156 G HA2 -0.169 3.764 3.960 -0.045 0.000 0.286 156 G HA3 -0.169 3.764 3.960 -0.045 0.000 0.286 156 G C 0.996 175.741 174.900 -0.257 0.000 0.938 156 G CA 0.738 45.453 45.100 -0.642 0.000 1.271 156 G HN 1.408 nan 8.290 nan 0.000 0.488 157 A N 0.535 123.209 122.820 -0.243 0.000 1.883 157 A HA 0.029 4.323 4.320 -0.045 0.000 0.217 157 A C 2.633 180.163 177.584 -0.090 0.000 1.186 157 A CA 2.720 54.665 52.037 -0.153 0.000 0.624 157 A CB -0.574 18.351 19.000 -0.125 0.000 0.822 157 A HN 1.635 nan 8.150 nan 0.000 0.444 158 T N -3.776 110.764 114.554 -0.024 0.000 3.081 158 T HA 0.117 4.441 4.350 -0.045 0.000 0.255 158 T C 0.259 174.989 174.700 0.050 0.000 1.113 158 T CA 0.884 62.995 62.100 0.019 0.000 1.082 158 T CB 0.060 68.969 68.868 0.067 0.000 0.939 158 T HN 0.256 nan 8.240 nan 0.000 0.506 159 D N 0.836 121.277 120.400 0.069 0.000 2.502 159 D HA 0.374 4.987 4.640 -0.045 0.000 0.301 159 D C -0.722 175.621 176.300 0.073 0.000 1.202 159 D CA -0.495 53.605 54.000 0.168 0.000 0.878 159 D CB 0.398 41.412 40.800 0.356 0.000 1.062 159 D HN 0.070 nan 8.370 nan 0.000 0.499 160 S N 0.718 116.280 115.700 -0.230 0.000 2.665 160 S HA 0.368 4.811 4.470 -0.045 0.000 0.235 160 S C 1.243 175.774 174.600 -0.115 0.000 1.084 160 S CA -0.042 58.039 58.200 -0.199 0.000 1.151 160 S CB 0.945 63.926 63.200 -0.364 0.000 1.151 160 S HN 0.453 nan 8.310 nan 0.000 0.461 161 A N 0.783 123.548 122.820 -0.093 0.000 1.902 161 A HA -0.032 4.261 4.320 -0.045 0.000 0.217 161 A C 2.030 179.561 177.584 -0.089 0.000 1.181 161 A CA 1.666 53.655 52.037 -0.081 0.000 0.623 161 A CB -0.611 18.315 19.000 -0.124 0.000 0.818 161 A HN 0.440 nan 8.150 nan 0.000 0.443 162 V N 0.329 120.179 119.914 -0.106 0.000 2.295 162 V HA -0.154 3.939 4.120 -0.045 0.000 0.246 162 V C -0.083 175.985 176.094 -0.042 0.000 1.049 162 V CA 2.513 64.748 62.300 -0.108 0.000 1.024 162 V CB -1.379 30.384 31.823 -0.101 0.000 0.648 162 V HN 0.344 nan 8.190 nan 0.000 0.447 163 P HA -0.147 nan 4.420 nan 0.000 0.216 163 P C 1.854 179.173 177.300 0.031 0.000 1.153 163 P CA 1.707 64.812 63.100 0.008 0.000 0.858 163 P CB -0.183 31.526 31.700 0.014 0.000 0.789 164 C N -0.742 118.600 119.300 0.070 0.000 2.413 164 C HA -0.112 4.322 4.460 -0.045 0.000 0.276 164 C C 2.884 177.960 174.990 0.143 0.000 1.236 164 C CA 1.429 60.571 59.018 0.207 0.000 1.735 164 C CB -1.802 26.052 27.740 0.191 0.000 2.031 164 C HN 0.233 nan 8.230 nan 0.000 0.474 165 A N -0.195 122.649 122.820 0.040 0.000 1.972 165 A HA -0.158 4.136 4.320 -0.045 0.000 0.219 165 A C 2.106 179.699 177.584 0.016 0.000 1.169 165 A CA 1.745 53.786 52.037 0.006 0.000 0.635 165 A CB -0.537 18.422 19.000 -0.069 0.000 0.810 165 A HN 0.639 nan 8.150 nan 0.000 0.446 166 M N -1.380 118.229 119.600 0.016 0.000 2.175 166 M HA -0.106 4.347 4.480 -0.045 0.000 0.264 166 M C 2.328 178.642 176.300 0.024 0.000 1.063 166 M CA 1.597 56.911 55.300 0.023 0.000 1.119 166 M CB -0.404 32.207 32.600 0.018 0.000 1.377 166 M HN 0.402 nan 8.290 nan 0.000 0.415 167 M N -0.120 119.494 119.600 0.023 0.000 2.132 167 M HA -0.158 4.296 4.480 -0.045 0.000 0.263 167 M C 2.045 178.361 176.300 0.026 0.000 1.065 167 M CA 1.457 56.758 55.300 0.001 0.000 1.122 167 M CB -0.344 32.211 32.600 -0.075 0.000 1.365 167 M HN 0.256 nan 8.290 nan 0.000 0.411 168 L N -0.350 120.900 121.223 0.046 0.000 2.056 168 L HA -0.195 4.119 4.340 -0.045 0.000 0.207 168 L C 2.511 179.371 176.870 -0.017 0.000 1.078 168 L CA 1.166 55.988 54.840 -0.031 0.000 0.749 168 L CB -0.647 41.359 42.059 -0.088 0.000 0.901 168 L HN 0.271 nan 8.230 nan 0.000 0.433 169 E N 0.885 121.093 120.200 0.014 0.000 2.150 169 E HA -0.238 4.085 4.350 -0.045 0.000 0.193 169 E C 2.102 178.731 176.600 0.049 0.000 0.985 169 E CA 1.131 57.551 56.400 0.034 0.000 0.814 169 E CB -0.276 29.454 29.700 0.050 0.000 0.752 169 E HN 0.409 nan 8.360 nan 0.000 0.466 170 L N -0.262 120.992 121.223 0.051 0.000 2.056 170 L HA -0.061 4.252 4.340 -0.045 0.000 0.207 170 L C 2.312 179.245 176.870 0.105 0.000 1.078 170 L CA 1.764 56.649 54.840 0.075 0.000 0.749 170 L CB -0.530 41.571 42.059 0.070 0.000 0.901 170 L HN 0.239 nan 8.230 nan 0.000 0.433 171 A N -0.088 122.788 122.820 0.092 0.000 1.933 171 A HA -0.254 4.039 4.320 -0.045 0.000 0.218 171 A C 2.490 180.167 177.584 0.156 0.000 1.175 171 A CA 1.864 54.002 52.037 0.169 0.000 0.628 171 A CB -0.665 18.320 19.000 -0.025 0.000 0.814 171 A HN 0.545 nan 8.150 nan 0.000 0.444 172 R N -0.488 120.059 120.500 0.078 0.000 2.057 172 R HA -0.024 4.289 4.340 -0.045 0.000 0.229 172 R C 2.340 178.688 176.300 0.080 0.000 1.136 172 R CA 1.342 57.484 56.100 0.071 0.000 0.952 172 R CB -0.434 29.888 30.300 0.037 0.000 0.848 172 R HN 0.403 nan 8.270 nan 0.000 0.430 173 A N 1.070 123.935 122.820 0.075 0.000 1.972 173 A HA -0.075 4.219 4.320 -0.045 0.000 0.219 173 A C 1.940 179.569 177.584 0.076 0.000 1.169 173 A CA 1.101 53.180 52.037 0.071 0.000 0.635 173 A CB -0.272 18.769 19.000 0.069 0.000 0.810 173 A HN 0.371 nan 8.150 nan 0.000 0.446 174 L N -0.777 120.503 121.223 0.095 0.000 2.628 174 L HA 0.076 4.389 4.340 -0.045 0.000 0.229 174 L C 1.524 178.452 176.870 0.096 0.000 1.137 174 L CA 0.205 55.100 54.840 0.093 0.000 0.909 174 L CB -0.203 41.920 42.059 0.105 0.000 1.137 174 L HN 0.257 nan 8.230 nan 0.000 0.470 175 D N 1.610 122.076 120.400 0.110 0.000 2.133 175 D HA -0.281 4.333 4.640 -0.045 0.000 0.192 175 D C 2.145 178.482 176.300 0.061 0.000 1.001 175 D CA 1.621 55.689 54.000 0.113 0.000 0.844 175 D CB 0.254 41.124 40.800 0.116 0.000 0.944 175 D HN 0.178 nan 8.370 nan 0.000 0.447 176 K N 0.047 120.476 120.400 0.047 0.000 2.057 176 K HA -0.163 4.130 4.320 -0.045 0.000 0.207 176 K C 2.050 178.660 176.600 0.016 0.000 1.049 176 K CA 1.210 57.513 56.287 0.027 0.000 0.931 176 K CB 0.058 32.574 32.500 0.026 0.000 0.714 176 K HN 0.038 nan 8.250 nan 0.000 0.440 177 K N 0.433 120.847 120.400 0.023 0.000 2.057 177 K HA -0.067 4.226 4.320 -0.045 0.000 0.206 177 K C 2.080 178.677 176.600 -0.005 0.000 1.050 177 K CA 1.226 57.522 56.287 0.015 0.000 0.935 177 K CB -0.054 32.463 32.500 0.029 0.000 0.715 177 K HN 0.146 nan 8.250 nan 0.000 0.439 178 L N 0.754 121.973 121.223 -0.006 0.000 2.141 178 L HA -0.146 4.168 4.340 -0.045 0.000 0.209 178 L C 2.283 179.085 176.870 -0.114 0.000 1.094 178 L CA 0.281 55.079 54.840 -0.069 0.000 0.763 178 L CB -0.362 41.655 42.059 -0.070 0.000 0.908 178 L HN 0.176 nan 8.230 nan 0.000 0.437 179 L N 0.212 121.395 121.223 -0.068 0.000 2.187 179 L HA -0.199 4.114 4.340 -0.045 0.000 0.213 179 L C 2.675 179.506 176.870 -0.065 0.000 1.100 179 L CA 2.055 56.853 54.840 -0.069 0.000 0.765 179 L CB -0.597 41.445 42.059 -0.027 0.000 0.904 179 L HN 0.344 nan 8.230 nan 0.000 0.437 180 S N -1.650 114.021 115.700 -0.049 0.000 2.515 180 S HA -0.085 4.358 4.470 -0.045 0.000 0.231 180 S C 1.818 176.386 174.600 -0.055 0.000 0.987 180 S CA 0.787 58.963 58.200 -0.041 0.000 0.936 180 S CB -0.734 62.452 63.200 -0.023 0.000 0.766 180 S HN 0.541 nan 8.310 nan 0.000 0.528 181 L N 0.503 121.678 121.223 -0.081 0.000 2.478 181 L HA 0.200 4.514 4.340 -0.045 0.000 0.223 181 L C 1.616 178.428 176.870 -0.097 0.000 1.140 181 L CA 0.266 55.050 54.840 -0.094 0.000 0.842 181 L CB -0.308 41.672 42.059 -0.130 0.000 0.953 181 L HN 0.306 nan 8.230 nan 0.000 0.452 190 D N 2.204 122.542 120.400 -0.104 0.000 2.671 190 D HA 0.267 4.881 4.640 -0.045 0.000 0.228 190 D C -0.730 175.457 176.300 -0.188 0.000 1.102 190 D CA 0.093 54.003 54.000 -0.149 0.000 1.044 190 D CB -0.062 40.631 40.800 -0.179 0.000 1.113 190 D HN 0.186 nan 8.370 nan 0.000 0.480 191 L N 0.915 122.022 121.223 -0.194 0.000 2.436 191 L HA 0.624 4.938 4.340 -0.045 0.000 0.268 191 L C -0.806 175.909 176.870 -0.257 0.000 0.974 191 L CA -0.242 54.456 54.840 -0.236 0.000 0.826 191 L CB 1.932 43.878 42.059 -0.189 0.000 1.291 191 L HN 0.026 nan 8.230 nan 0.000 0.406 192 S N 3.140 118.602 115.700 -0.397 0.000 2.998 192 S HA 0.796 5.239 4.470 -0.045 0.000 0.321 192 S C -1.841 172.691 174.600 -0.113 0.000 1.171 192 S CA -0.482 57.556 58.200 -0.269 0.000 0.882 192 S CB 0.965 64.002 63.200 -0.271 0.000 1.301 192 S HN 0.747 nan 8.310 nan 0.000 0.629 193 L N 2.073 123.319 121.223 0.038 0.000 2.346 193 L HA 0.713 5.027 4.340 -0.045 0.000 0.274 193 L C -0.772 176.256 176.870 0.263 0.000 1.007 193 L CA -0.032 54.885 54.840 0.129 0.000 0.818 193 L CB 1.721 43.825 42.059 0.075 0.000 1.284 193 L HN 0.772 nan 8.230 nan 0.000 0.424 194 Q N 3.654 123.576 119.800 0.203 0.000 2.359 194 Q HA 0.661 4.974 4.340 -0.045 0.000 0.274 194 Q C -2.103 173.928 176.000 0.052 0.000 1.074 194 Q CA -0.683 55.205 55.803 0.142 0.000 0.810 194 Q CB 1.981 30.676 28.738 -0.070 0.000 1.342 194 Q HN 0.736 nan 8.270 nan 0.000 0.427 195 L N 4.389 125.618 121.223 0.010 0.000 2.346 195 L HA 0.633 4.947 4.340 -0.045 0.000 0.276 195 L C -0.692 175.975 176.870 -0.339 0.000 1.006 195 L CA -0.834 53.861 54.840 -0.241 0.000 0.817 195 L CB 1.772 43.644 42.059 -0.312 0.000 1.272 195 L HN 0.594 nan 8.230 nan 0.000 0.421 196 I N 2.353 122.589 120.570 -0.556 0.000 2.466 196 I HA 0.361 4.504 4.170 -0.045 0.000 0.289 196 I C -1.131 174.515 176.117 -0.785 0.000 1.026 196 I CA -0.265 60.682 61.300 -0.588 0.000 1.078 196 I CB 1.978 39.522 38.000 -0.760 0.000 1.249 196 I HN 0.351 nan 8.210 nan 0.000 0.429 197 F N 5.847 125.621 119.950 -0.293 0.000 2.347 197 F HA 0.451 4.951 4.527 -0.044 0.000 0.366 197 F C -0.195 175.687 175.800 0.136 0.000 1.107 197 F CA -0.580 57.387 58.000 -0.054 0.000 1.058 197 F CB 0.592 39.554 39.000 -0.064 0.000 1.236 197 F HN 0.176 nan 8.300 nan 0.000 0.456 198 F N 1.637 121.851 119.950 0.441 0.000 2.443 198 F HA 0.207 4.707 4.527 -0.045 0.000 0.353 198 F C 0.704 176.736 175.800 0.387 0.000 1.101 198 F CA -0.388 57.860 58.000 0.413 0.000 1.226 198 F CB 0.409 39.594 39.000 0.309 0.000 1.140 198 F HN 0.354 nan 8.300 nan 0.000 0.557 199 D N 0.718 121.445 120.400 0.545 0.000 2.277 199 D HA 0.392 5.005 4.640 -0.045 0.000 0.250 199 D C 0.788 177.304 176.300 0.360 0.000 1.032 199 D CA 0.281 54.413 54.000 0.220 0.000 0.947 199 D CB 1.494 42.487 40.800 0.321 0.000 1.159 199 D HN 0.745 nan 8.370 nan 0.000 0.460 200 G N 2.183 111.172 108.800 0.314 0.000 2.249 200 G HA2 -0.298 3.635 3.960 -0.045 0.000 0.273 200 G HA3 -0.298 3.635 3.960 -0.045 0.000 0.273 200 G C 0.904 175.962 174.900 0.264 0.000 1.036 200 G CA 0.745 46.083 45.100 0.397 0.000 0.824 200 G HN 0.597 nan 8.290 nan 0.000 0.504 201 E N -0.040 120.222 120.200 0.103 0.000 2.106 201 E HA -0.081 4.243 4.350 -0.045 0.000 0.192 201 E C 0.983 177.554 176.600 -0.048 0.000 0.984 201 E CA 0.853 57.227 56.400 -0.044 0.000 0.806 201 E CB 0.060 29.575 29.700 -0.309 0.000 0.750 201 E HN 0.697 nan 8.360 nan 0.000 0.458 202 E N 0.450 120.599 120.200 -0.085 0.000 2.373 202 E HA 0.315 4.638 4.350 -0.045 0.000 0.263 202 E C -0.361 176.232 176.600 -0.012 0.000 1.073 202 E CA -0.143 56.220 56.400 -0.061 0.000 0.894 202 E CB 1.187 30.792 29.700 -0.159 0.000 1.008 202 E HN 0.181 nan 8.360 nan 0.000 0.420 203 A N 1.900 124.732 122.820 0.021 0.000 2.407 203 A HA 0.189 4.482 4.320 -0.045 0.000 0.248 203 A C 0.413 177.973 177.584 -0.039 0.000 1.082 203 A CA -0.207 51.868 52.037 0.062 0.000 0.785 203 A CB 0.026 19.076 19.000 0.083 0.000 1.020 203 A HN 0.629 nan 8.150 nan 0.000 0.489 204 F N 0.682 120.723 119.950 0.152 0.000 2.293 204 F HA 0.025 4.526 4.527 -0.044 0.000 0.297 204 F C 1.413 177.258 175.800 0.074 0.000 1.089 204 F CA 1.150 59.229 58.000 0.131 0.000 1.377 204 F CB -0.072 39.067 39.000 0.231 0.000 1.051 204 F HN 0.413 nan 8.300 nan 0.000 0.511 205 L N -2.061 119.275 121.223 0.189 0.000 2.617 205 L HA 0.198 4.512 4.340 -0.045 0.000 0.193 205 L C 0.238 177.088 176.870 -0.034 0.000 1.655 205 L CA -0.618 54.270 54.840 0.080 0.000 3.079 205 L CB -0.354 41.750 42.059 0.075 0.000 2.896 205 L HN -0.167 nan 8.230 nan 0.000 0.876 206 H N -1.208 117.912 119.070 0.083 0.000 2.499 206 H HA 0.090 4.620 4.556 -0.045 0.000 0.340 206 H C -1.197 174.240 175.328 0.183 0.000 1.148 206 H CA -0.956 55.174 56.048 0.137 0.000 1.215 206 H CB 1.372 31.224 29.762 0.150 0.000 1.529 206 H HN 0.329 nan 8.280 nan 0.000 0.510 207 W N 3.498 124.950 121.300 0.254 0.000 2.391 207 W HA 0.104 4.739 4.660 -0.040 0.000 0.339 207 W C -0.200 176.392 176.519 0.122 0.000 1.252 207 W CA 0.948 58.392 57.345 0.165 0.000 1.304 207 W CB 0.306 29.883 29.460 0.195 0.000 1.179 207 W HN 0.505 nan 8.180 nan 0.000 0.567 208 S N 3.897 119.041 115.700 -0.925 0.000 2.615 208 S HA 0.474 4.918 4.470 -0.045 0.000 0.269 208 S C -2.415 171.189 174.600 -1.659 0.000 1.161 208 S CA -1.271 56.276 58.200 -1.090 0.000 0.817 208 S CB 1.966 64.928 63.200 -0.396 0.000 1.131 208 S HN 0.256 nan 8.310 nan 0.000 0.467 209 P HA -0.007 nan 4.420 nan 0.000 0.218 209 P C 0.721 177.727 177.300 -0.489 0.000 1.148 209 P CA 1.342 64.028 63.100 -0.691 0.000 0.822 209 P CB 0.021 31.526 31.700 -0.324 0.000 0.784 210 Q N -1.819 117.735 119.800 -0.409 0.000 2.356 210 Q HA 0.085 4.398 4.340 -0.045 0.000 0.205 210 Q C 0.152 175.939 176.000 -0.355 0.000 0.901 210 Q CA 0.409 56.028 55.803 -0.307 0.000 0.938 210 Q CB -0.061 28.575 28.738 -0.171 0.000 1.081 210 Q HN 0.100 nan 8.270 nan 0.000 0.517 211 D N 0.876 121.031 120.400 -0.407 0.000 2.434 211 D HA 0.361 4.975 4.640 -0.045 0.000 0.275 211 D C -1.152 174.900 176.300 -0.414 0.000 1.172 211 D CA -0.252 53.592 54.000 -0.261 0.000 0.916 211 D CB 0.030 40.797 40.800 -0.054 0.000 1.041 211 D HN 0.079 nan 8.370 nan 0.000 0.501 212 S N 1.088 116.369 115.700 -0.698 0.000 2.735 212 S HA 0.148 4.591 4.470 -0.045 0.000 0.276 212 S C -0.221 174.082 174.600 -0.496 0.000 0.957 212 S CA -0.875 57.082 58.200 -0.404 0.000 0.933 212 S CB -0.308 62.733 63.200 -0.265 0.000 1.182 212 S HN 0.439 nan 8.310 nan 0.000 0.459 213 L N 0.402 121.510 121.223 -0.192 0.000 3.742 213 L HA -0.286 4.027 4.340 -0.045 0.000 0.431 213 L C 0.932 177.680 176.870 -0.202 0.000 1.220 213 L CA 0.731 55.471 54.840 -0.167 0.000 0.863 213 L CB -2.362 39.603 42.059 -0.157 0.000 1.751 213 L HN 0.810 nan 8.230 nan 0.000 0.922 214 Y N 0.335 120.556 120.300 -0.131 0.000 2.114 214 Y HA -0.167 4.357 4.550 -0.044 0.000 0.284 214 Y C 2.467 178.351 175.900 -0.027 0.000 1.143 214 Y CA 1.954 59.922 58.100 -0.221 0.000 1.135 214 Y CB -0.449 37.549 38.460 -0.770 0.000 0.980 214 Y HN 0.386 nan 8.280 nan 0.000 0.499 215 G N -0.694 108.294 108.800 0.313 0.000 2.402 215 G HA2 -0.255 3.678 3.960 -0.045 0.000 0.216 215 G HA3 -0.255 3.678 3.960 -0.045 0.000 0.216 215 G C 1.812 176.888 174.900 0.294 0.000 1.162 215 G CA 1.307 46.693 45.100 0.477 0.000 0.777 215 G HN 0.483 nan 8.290 nan 0.000 0.539 216 S N 0.404 116.107 115.700 0.005 0.000 2.387 216 S HA 0.029 4.472 4.470 -0.045 0.000 0.226 216 S C 2.214 176.691 174.600 -0.206 0.000 1.026 216 S CA 0.711 58.787 58.200 -0.206 0.000 0.972 216 S CB -0.257 62.516 63.200 -0.711 0.000 0.814 216 S HN 0.385 nan 8.310 nan 0.000 0.477 217 R N 0.415 120.783 120.500 -0.220 0.000 2.081 217 R HA -0.089 4.224 4.340 -0.045 0.000 0.235 217 R C 2.583 178.714 176.300 -0.282 0.000 1.131 217 R CA 1.568 57.508 56.100 -0.267 0.000 0.960 217 R CB -0.646 29.517 30.300 -0.229 0.000 0.856 217 R HN 0.641 nan 8.270 nan 0.000 0.436 218 H N 0.704 119.539 119.070 -0.391 0.000 2.326 218 H HA -0.107 4.422 4.556 -0.045 0.000 0.301 218 H C 1.988 177.100 175.328 -0.361 0.000 1.081 218 H CA 1.476 57.200 56.048 -0.539 0.000 1.334 218 H CB 0.098 29.089 29.762 -1.285 0.000 1.385 218 H HN 0.109 nan 8.280 nan 0.000 0.504 219 L N 1.222 122.342 121.223 -0.171 0.000 2.109 219 L HA 0.033 4.346 4.340 -0.045 0.000 0.207 219 L C 2.709 179.481 176.870 -0.164 0.000 1.086 219 L CA 1.801 56.616 54.840 -0.042 0.000 0.760 219 L CB -1.031 41.252 42.059 0.374 0.000 0.910 219 L HN 0.322 nan 8.230 nan 0.000 0.437 220 A N -0.461 122.099 122.820 -0.433 0.000 1.902 220 A HA -0.089 4.204 4.320 -0.045 0.000 0.217 220 A C 2.443 179.749 177.584 -0.464 0.000 1.181 220 A CA 1.687 53.225 52.037 -0.830 0.000 0.623 220 A CB -1.072 17.074 19.000 -1.424 0.000 0.818 220 A HN 0.535 nan 8.150 nan 0.000 0.443 221 A N -0.318 122.253 122.820 -0.416 0.000 1.898 221 A HA -0.142 4.151 4.320 -0.045 0.000 0.216 221 A C 2.135 179.545 177.584 -0.290 0.000 1.181 221 A CA 1.940 53.782 52.037 -0.325 0.000 0.620 221 A CB -0.418 18.394 19.000 -0.313 0.000 0.819 221 A HN 0.550 nan 8.150 nan 0.000 0.442 222 K N -0.834 119.348 120.400 -0.362 0.000 2.025 222 K HA -0.063 4.230 4.320 -0.045 0.000 0.207 222 K C 2.074 178.580 176.600 -0.157 0.000 1.049 222 K CA 1.597 57.716 56.287 -0.279 0.000 0.933 222 K CB -0.245 32.040 32.500 -0.359 0.000 0.714 222 K HN 0.482 nan 8.250 nan 0.000 0.438 223 M N 0.106 119.628 119.600 -0.129 0.000 2.159 223 M HA -0.111 4.342 4.480 -0.045 0.000 0.263 223 M C 2.234 178.475 176.300 -0.098 0.000 1.063 223 M CA 1.473 56.733 55.300 -0.067 0.000 1.110 223 M CB -0.150 32.462 32.600 0.021 0.000 1.374 223 M HN 0.264 nan 8.290 nan 0.000 0.411 224 A N -0.031 122.703 122.820 -0.145 0.000 2.015 224 A HA -0.098 4.195 4.320 -0.045 0.000 0.219 224 A C 2.063 179.568 177.584 -0.132 0.000 1.163 224 A CA 1.793 53.732 52.037 -0.164 0.000 0.646 224 A CB -0.561 18.334 19.000 -0.174 0.000 0.806 224 A HN 0.562 nan 8.150 nan 0.000 0.448 225 S N -1.579 114.056 115.700 -0.109 0.000 2.575 225 S HA 0.227 4.670 4.470 -0.045 0.000 0.237 225 S C 0.120 174.695 174.600 -0.041 0.000 0.975 225 S CA -0.050 58.107 58.200 -0.073 0.000 0.960 225 S CB -0.165 62.987 63.200 -0.079 0.000 0.822 225 S HN 0.174 nan 8.310 nan 0.000 0.472 226 T N 4.790 119.324 114.554 -0.033 0.000 2.772 226 T HA 0.483 4.806 4.350 -0.045 0.000 0.288 226 T C -2.919 171.815 174.700 0.056 0.000 0.994 226 T CA -1.479 60.627 62.100 0.010 0.000 0.951 226 T CB 1.472 70.345 68.868 0.009 0.000 0.933 226 T HN 0.075 nan 8.240 nan 0.000 0.447 227 P HA 0.238 nan 4.420 nan 0.000 0.266 227 P C -0.786 176.637 177.300 0.205 0.000 1.195 227 P CA 0.019 63.192 63.100 0.122 0.000 0.768 227 P CB 0.369 32.123 31.700 0.091 0.000 0.838 228 H N 2.260 121.412 119.070 0.138 0.000 3.026 228 H HA 0.380 4.910 4.556 -0.044 0.000 0.352 228 H C -2.758 172.724 175.328 0.258 0.000 1.090 228 H CA -1.893 54.249 56.048 0.156 0.000 1.268 228 H CB 1.563 31.425 29.762 0.166 0.000 1.816 228 H HN 0.209 nan 8.280 nan 0.000 0.518 229 P HA 0.177 nan 4.420 nan 0.000 0.275 229 P C -2.595 174.581 177.300 -0.207 0.000 1.266 229 P CA -1.565 61.085 63.100 -0.751 0.000 0.793 229 P CB -0.191 31.136 31.700 -0.622 0.000 1.074 230 P HA -0.005 nan 4.420 nan 0.000 0.261 230 P C 1.025 178.315 177.300 -0.017 0.000 1.173 230 P CA 1.925 65.016 63.100 -0.014 0.000 0.760 230 P CB -0.511 31.186 31.700 -0.006 0.000 0.783 231 G N 2.021 110.829 108.800 0.013 0.000 2.195 231 G HA2 -0.198 3.735 3.960 -0.045 0.000 0.246 231 G HA3 -0.198 3.735 3.960 -0.045 0.000 0.246 231 G C 0.477 175.397 174.900 0.033 0.000 0.984 231 G CA -0.052 45.058 45.100 0.017 0.000 0.633 231 G HN 0.844 nan 8.290 nan 0.000 0.525 232 A N -0.032 122.818 122.820 0.049 0.000 2.483 232 A HA 0.642 4.935 4.320 -0.045 0.000 0.238 232 A C 1.344 178.979 177.584 0.086 0.000 1.070 232 A CA 1.165 53.255 52.037 0.089 0.000 0.770 232 A CB 0.176 19.268 19.000 0.153 0.000 1.008 232 A HN 0.505 nan 8.150 nan 0.000 0.497 233 R N 1.519 122.071 120.500 0.086 0.000 2.100 233 R HA 0.076 4.390 4.340 -0.045 0.000 0.220 233 R C 1.311 177.656 176.300 0.075 0.000 1.091 233 R CA 1.132 57.272 56.100 0.068 0.000 0.986 233 R CB 0.272 30.605 30.300 0.055 0.000 0.888 233 R HN 0.789 nan 8.270 nan 0.000 0.444 234 G N 0.350 109.209 108.800 0.097 0.000 4.596 234 G HA2 0.045 3.979 3.960 -0.045 0.000 0.276 234 G HA3 0.045 3.979 3.960 -0.045 0.000 0.276 234 G C -0.284 174.709 174.900 0.156 0.000 1.013 234 G CA -0.206 44.952 45.100 0.096 0.000 0.778 234 G HN 0.219 nan 8.290 nan 0.000 0.389 235 T N -1.083 113.605 114.554 0.224 0.000 2.887 235 T HA 0.744 5.067 4.350 -0.045 0.000 0.288 235 T C 0.070 174.959 174.700 0.314 0.000 1.021 235 T CA -0.207 62.139 62.100 0.410 0.000 1.000 235 T CB 2.175 71.262 68.868 0.366 0.000 1.034 235 T HN 0.480 nan 8.240 nan 0.000 0.467 236 S N 1.361 117.138 115.700 0.127 0.000 2.759 236 S HA 0.361 4.804 4.470 -0.045 0.000 0.310 236 S C 1.023 175.678 174.600 0.092 0.000 1.123 236 S CA -0.962 57.219 58.200 -0.031 0.000 0.959 236 S CB 1.409 64.425 63.200 -0.308 0.000 1.172 236 S HN 0.747 nan 8.310 nan 0.000 0.539 237 Q N -0.261 119.572 119.800 0.055 0.000 2.226 237 Q HA 0.018 4.331 4.340 -0.045 0.000 0.204 237 Q C 1.762 177.773 176.000 0.018 0.000 0.975 237 Q CA 1.209 57.011 55.803 -0.002 0.000 0.866 237 Q CB -0.560 28.121 28.738 -0.095 0.000 0.915 237 Q HN 0.618 nan 8.270 nan 0.000 0.440 238 L N -0.631 120.558 121.223 -0.056 0.000 2.141 238 L HA -0.173 4.141 4.340 -0.045 0.000 0.209 238 L C 1.870 178.791 176.870 0.084 0.000 1.094 238 L CA 1.264 56.102 54.840 -0.004 0.000 0.763 238 L CB -0.555 41.461 42.059 -0.071 0.000 0.908 238 L HN 0.398 nan 8.230 nan 0.000 0.437 239 H N -0.840 118.292 119.070 0.104 0.000 2.456 239 H HA -0.087 4.442 4.556 -0.045 0.000 0.296 239 H C 2.195 177.631 175.328 0.181 0.000 1.079 239 H CA 0.592 56.663 56.048 0.038 0.000 1.322 239 H CB -0.001 29.703 29.762 -0.096 0.000 1.388 239 H HN 0.379 nan 8.280 nan 0.000 0.538 240 G N 0.208 109.301 108.800 0.488 0.000 2.650 240 G HA2 -0.050 3.884 3.960 -0.045 0.000 0.214 240 G HA3 -0.050 3.884 3.960 -0.045 0.000 0.214 240 G C 0.541 175.631 174.900 0.317 0.000 1.136 240 G CA -0.202 45.248 45.100 0.585 0.000 0.789 240 G HN 0.202 nan 8.290 nan 0.000 0.536 241 M N 1.526 121.249 119.600 0.204 0.000 2.264 241 M HA 0.179 4.632 4.480 -0.045 0.000 0.340 241 M C 0.439 176.798 176.300 0.099 0.000 1.420 241 M CA -0.323 55.045 55.300 0.114 0.000 1.254 241 M CB 1.166 33.810 32.600 0.074 0.000 1.575 241 M HN -0.074 nan 8.290 nan 0.000 0.452 242 D N 2.014 122.459 120.400 0.074 0.000 2.117 242 D HA 0.012 4.625 4.640 -0.045 0.000 0.197 242 D C -0.229 176.080 176.300 0.015 0.000 0.987 242 D CA 1.364 55.404 54.000 0.067 0.000 0.829 242 D CB 0.346 41.171 40.800 0.042 0.000 0.961 242 D HN 0.363 nan 8.370 nan 0.000 0.460 243 L N -0.636 120.531 121.223 -0.093 0.000 2.592 243 L HA 0.354 4.667 4.340 -0.045 0.000 0.258 243 L C -2.223 174.554 176.870 -0.156 0.000 0.926 243 L CA -0.848 53.918 54.840 -0.123 0.000 0.885 243 L CB 1.634 43.527 42.059 -0.277 0.000 1.380 243 L HN -0.169 nan 8.230 nan 0.000 0.415 244 L N 5.798 126.954 121.223 -0.111 0.000 2.276 244 L HA 0.682 4.996 4.340 -0.045 0.000 0.286 244 L C -1.174 175.632 176.870 -0.107 0.000 1.024 244 L CA -0.216 54.536 54.840 -0.147 0.000 0.826 244 L CB 1.454 43.404 42.059 -0.182 0.000 1.211 244 L HN 0.397 nan 8.230 nan 0.000 0.422 245 V N 6.621 126.453 119.914 -0.136 0.000 2.318 245 V HA 0.322 4.416 4.120 -0.045 0.000 0.271 245 V C -0.220 175.829 176.094 -0.075 0.000 1.030 245 V CA -0.493 61.735 62.300 -0.120 0.000 0.844 245 V CB 1.080 32.779 31.823 -0.207 0.000 1.015 245 V HN 0.626 nan 8.190 nan 0.000 0.460 246 L N 7.295 128.519 121.223 0.002 0.000 2.280 246 L HA 0.624 4.937 4.340 -0.045 0.000 0.287 246 L C -0.685 176.268 176.870 0.138 0.000 1.023 246 L CA -0.076 54.805 54.840 0.068 0.000 0.819 246 L CB 1.177 43.274 42.059 0.063 0.000 1.212 246 L HN 0.424 nan 8.230 nan 0.000 0.420 247 L N 5.335 126.612 121.223 0.089 0.000 2.292 247 L HA 0.636 4.950 4.340 -0.045 0.000 0.284 247 L C -0.277 176.684 176.870 0.151 0.000 1.065 247 L CA 0.149 55.046 54.840 0.096 0.000 0.806 247 L CB 1.179 43.255 42.059 0.029 0.000 1.175 247 L HN 0.585 nan 8.230 nan 0.000 0.431 248 D N 2.565 123.068 120.400 0.170 0.000 2.803 248 D HA 0.404 5.018 4.640 -0.045 0.000 0.218 248 D C -0.256 176.108 176.300 0.108 0.000 1.245 248 D CA -0.473 53.626 54.000 0.165 0.000 0.821 248 D CB 1.652 42.590 40.800 0.230 0.000 1.626 248 D HN 0.411 nan 8.370 nan 0.000 0.487 249 L N 1.935 123.211 121.223 0.088 0.000 3.597 249 L HA -0.222 4.091 4.340 -0.045 0.000 0.440 249 L C -0.369 176.535 176.870 0.056 0.000 1.277 249 L CA 0.526 55.396 54.840 0.050 0.000 0.852 249 L CB -1.694 40.309 42.059 -0.092 0.000 1.708 249 L HN 0.400 nan 8.230 nan 0.000 0.885 250 I N -0.414 120.204 120.570 0.080 0.000 2.412 250 I HA 0.601 4.744 4.170 -0.045 0.000 0.296 250 I C 1.194 177.339 176.117 0.046 0.000 0.987 250 I CA 0.557 61.911 61.300 0.090 0.000 1.180 250 I CB 1.694 39.776 38.000 0.136 0.000 1.340 250 I HN 0.303 nan 8.210 nan 0.000 0.455 251 G N 3.821 112.642 108.800 0.035 0.000 2.672 251 G HA2 -0.037 3.896 3.960 -0.045 0.000 0.197 251 G HA3 -0.037 3.896 3.960 -0.045 0.000 0.197 251 G C 0.088 175.021 174.900 0.055 0.000 0.995 251 G CA -0.010 45.117 45.100 0.044 0.000 0.754 251 G HN 0.841 nan 8.290 nan 0.000 0.505 252 A N 0.565 123.405 122.820 0.033 0.000 2.257 252 A HA 0.855 5.148 4.320 -0.045 0.000 0.289 252 A C -2.340 175.257 177.584 0.022 0.000 1.095 252 A CA -1.168 50.894 52.037 0.040 0.000 0.836 252 A CB 0.380 19.405 19.000 0.041 0.000 1.111 252 A HN 0.101 nan 8.150 nan 0.000 0.497 253 P HA 0.172 nan 4.420 nan 0.000 0.275 253 P C -0.682 176.636 177.300 0.030 0.000 1.228 253 P CA -0.069 63.058 63.100 0.047 0.000 0.786 253 P CB 0.230 31.960 31.700 0.052 0.000 0.927 254 N N -1.241 117.503 118.700 0.074 0.000 2.725 254 N HA -0.113 4.600 4.740 -0.045 0.000 0.251 254 N C -2.041 173.471 175.510 0.004 0.000 1.031 254 N CA 0.403 53.500 53.050 0.079 0.000 0.720 254 N CB -1.770 36.737 38.487 0.033 0.000 0.930 254 N HN 0.434 nan 8.380 nan 0.000 0.543 255 P HA 0.130 nan 4.420 nan 0.000 0.271 255 P C -0.128 177.001 177.300 -0.284 0.000 1.218 255 P CA 0.303 63.219 63.100 -0.307 0.000 0.780 255 P CB 0.808 32.175 31.700 -0.554 0.000 0.901 256 T N -0.356 113.987 114.554 -0.352 0.000 2.847 256 T HA 0.556 4.879 4.350 -0.045 0.000 0.291 256 T C -0.594 173.993 174.700 -0.188 0.000 0.998 256 T CA -0.599 61.422 62.100 -0.132 0.000 0.967 256 T CB -0.008 68.867 68.868 0.011 0.000 0.954 256 T HN 0.069 nan 8.240 nan 0.000 0.441 257 F N 3.766 123.755 119.950 0.065 0.000 2.405 257 F HA 0.510 5.010 4.527 -0.044 0.000 0.355 257 F C -2.263 173.560 175.800 0.039 0.000 1.121 257 F CA -2.487 55.554 58.000 0.069 0.000 1.112 257 F CB 1.413 40.465 39.000 0.087 0.000 1.126 257 F HN 0.349 nan 8.300 nan 0.000 0.481 258 P HA 0.077 nan 4.420 nan 0.000 0.277 258 P C -0.845 175.783 177.300 -1.120 0.000 1.240 258 P CA -0.649 61.729 63.100 -1.203 0.000 0.798 258 P CB 0.628 31.326 31.700 -1.669 0.000 0.979 259 N N 1.527 119.399 118.700 -1.380 0.000 2.719 259 N HA 0.139 4.852 4.740 -0.045 0.000 0.243 259 N C 0.335 175.384 175.510 -0.769 0.000 1.104 259 N CA -0.213 51.980 53.050 -1.429 0.000 0.981 259 N CB -0.312 37.248 38.487 -1.546 0.000 1.290 259 N HN 0.243 nan 8.380 nan 0.000 0.513 260 F N 1.842 121.465 119.950 -0.544 0.000 2.186 260 F HA 0.050 4.555 4.527 -0.036 0.000 0.299 260 F C 0.186 175.525 175.800 -0.768 0.000 1.090 260 F CA 0.752 58.299 58.000 -0.756 0.000 1.307 260 F CB 0.100 38.331 39.000 -1.281 0.000 1.019 260 F HN 0.298 nan 8.300 nan 0.000 0.489 261 F N -0.881 119.184 119.950 0.192 0.000 2.529 261 F HA 0.385 4.889 4.527 -0.039 0.000 0.320 261 F C -1.807 174.055 175.800 0.102 0.000 1.118 261 F CA -3.112 54.978 58.000 0.150 0.000 0.915 261 F CB 0.742 39.846 39.000 0.175 0.000 1.161 261 F HN -0.360 nan 8.300 nan 0.000 0.445 262 P HA -0.147 nan 4.420 nan 0.000 0.218 262 P C 1.010 178.413 177.300 0.171 0.000 1.149 262 P CA 1.317 64.513 63.100 0.159 0.000 0.817 262 P CB 0.134 31.906 31.700 0.120 0.000 0.785 263 N N -0.902 117.922 118.700 0.207 0.000 2.461 263 N HA -0.040 4.673 4.740 -0.045 0.000 0.188 263 N C 0.684 176.344 175.510 0.250 0.000 1.134 263 N CA 0.863 54.020 53.050 0.178 0.000 0.878 263 N CB -0.814 37.751 38.487 0.129 0.000 0.972 263 N HN 0.143 nan 8.380 nan 0.000 0.456 264 S N -2.972 112.920 115.700 0.320 0.000 2.780 264 S HA 0.527 4.970 4.470 -0.045 0.000 0.248 264 S C 1.509 176.340 174.600 0.385 0.000 1.036 264 S CA -0.068 58.392 58.200 0.433 0.000 1.061 264 S CB 0.109 63.587 63.200 0.463 0.000 1.037 264 S HN 0.312 nan 8.310 nan 0.000 0.584 265 A N 3.820 126.791 122.820 0.252 0.000 1.948 265 A HA -0.178 4.115 4.320 -0.045 0.000 0.220 265 A C 2.328 180.023 177.584 0.186 0.000 1.177 265 A CA 1.688 53.842 52.037 0.195 0.000 0.636 265 A CB -0.792 18.265 19.000 0.095 0.000 0.815 265 A HN 0.766 nan 8.150 nan 0.000 0.449 266 R N -1.932 118.596 120.500 0.048 0.000 2.189 266 R HA -0.135 4.178 4.340 -0.045 0.000 0.223 266 R C 1.791 178.002 176.300 -0.148 0.000 1.092 266 R CA 1.387 57.409 56.100 -0.130 0.000 0.989 266 R CB -0.532 29.567 30.300 -0.335 0.000 0.876 266 R HN 0.660 nan 8.270 nan 0.000 0.457 267 W N 0.125 121.593 121.300 0.280 0.000 2.523 267 W HA 0.110 4.743 4.660 -0.045 0.000 0.278 267 W C 1.910 178.611 176.519 0.302 0.000 1.236 267 W CA -0.371 57.200 57.345 0.376 0.000 1.306 267 W CB -0.221 29.525 29.460 0.476 0.000 1.101 267 W HN -0.025 nan 8.180 nan 0.000 0.577 268 F N 1.915 122.039 119.950 0.290 0.000 2.134 268 F HA -0.202 4.297 4.527 -0.046 0.000 0.299 268 F C 2.064 177.915 175.800 0.086 0.000 1.097 268 F CA 1.989 60.067 58.000 0.130 0.000 1.264 268 F CB -0.304 38.774 39.000 0.131 0.000 1.001 268 F HN -0.140 nan 8.300 nan 0.000 0.479 269 E N -0.286 120.082 120.200 0.281 0.000 2.153 269 E HA -0.207 4.117 4.350 -0.045 0.000 0.194 269 E C 2.232 178.861 176.600 0.048 0.000 0.988 269 E CA 0.697 57.185 56.400 0.146 0.000 0.811 269 E CB -0.094 29.674 29.700 0.112 0.000 0.746 269 E HN 0.254 nan 8.360 nan 0.000 0.466 270 R N 0.526 121.092 120.500 0.110 0.000 2.075 270 R HA -0.071 4.243 4.340 -0.045 0.000 0.232 270 R C 2.392 178.746 176.300 0.090 0.000 1.126 270 R CA 0.800 56.989 56.100 0.147 0.000 0.963 270 R CB -0.736 29.765 30.300 0.335 0.000 0.858 270 R HN 0.269 nan 8.270 nan 0.000 0.435 271 L N 0.923 122.113 121.223 -0.054 0.000 2.083 271 L HA -0.212 4.101 4.340 -0.045 0.000 0.209 271 L C 2.592 179.219 176.870 -0.406 0.000 1.083 271 L CA 1.401 55.979 54.840 -0.436 0.000 0.752 271 L CB -0.409 40.920 42.059 -1.217 0.000 0.899 271 L HN 0.243 nan 8.230 nan 0.000 0.433 272 Q N -0.446 119.163 119.800 -0.319 0.000 2.084 272 Q HA -0.208 4.105 4.340 -0.045 0.000 0.202 272 Q C 2.426 178.460 176.000 0.056 0.000 0.978 272 Q CA 1.645 57.416 55.803 -0.054 0.000 0.844 272 Q CB -0.254 28.496 28.738 0.020 0.000 0.898 272 Q HN 0.579 nan 8.270 nan 0.000 0.426 273 A N 0.817 123.657 122.820 0.033 0.000 1.898 273 A HA -0.143 4.150 4.320 -0.045 0.000 0.216 273 A C 2.029 179.680 177.584 0.112 0.000 1.181 273 A CA 0.973 53.050 52.037 0.066 0.000 0.620 273 A CB -0.531 18.488 19.000 0.032 0.000 0.819 273 A HN 0.275 nan 8.150 nan 0.000 0.442 274 I N -0.554 120.065 120.570 0.082 0.000 2.179 274 I HA -0.263 3.881 4.170 -0.045 0.000 0.242 274 I C 2.584 178.767 176.117 0.110 0.000 1.088 274 I CA 1.825 63.180 61.300 0.091 0.000 1.357 274 I CB -0.304 37.749 38.000 0.088 0.000 1.051 274 I HN 0.555 nan 8.210 nan 0.000 0.409 275 E N 0.430 120.703 120.200 0.123 0.000 2.085 275 E HA -0.338 3.985 4.350 -0.045 0.000 0.194 275 E C 2.151 178.850 176.600 0.164 0.000 0.994 275 E CA 1.700 58.195 56.400 0.159 0.000 0.801 275 E CB -0.120 29.753 29.700 0.289 0.000 0.743 275 E HN 0.567 nan 8.360 nan 0.000 0.453 276 H N -0.111 119.022 119.070 0.105 0.000 2.321 276 H HA -0.112 4.416 4.556 -0.046 0.000 0.300 276 H C 2.066 177.471 175.328 0.129 0.000 1.087 276 H CA 2.050 58.166 56.048 0.114 0.000 1.319 276 H CB 0.097 29.906 29.762 0.078 0.000 1.379 276 H HN 0.128 nan 8.280 nan 0.000 0.501 277 E N 0.307 120.641 120.200 0.222 0.000 2.072 277 E HA -0.093 4.231 4.350 -0.045 0.000 0.191 277 E C 2.273 178.910 176.600 0.062 0.000 0.985 277 E CA 1.094 57.579 56.400 0.142 0.000 0.801 277 E CB -0.306 29.470 29.700 0.127 0.000 0.750 277 E HN 0.569 nan 8.360 nan 0.000 0.452 278 L N 0.309 121.566 121.223 0.057 0.000 2.046 278 L HA -0.222 4.092 4.340 -0.045 0.000 0.208 278 L C 2.740 179.596 176.870 -0.024 0.000 1.077 278 L CA 1.655 56.504 54.840 0.015 0.000 0.747 278 L CB -0.726 41.342 42.059 0.015 0.000 0.896 278 L HN 0.396 nan 8.230 nan 0.000 0.432 279 H N 0.538 119.543 119.070 -0.108 0.000 2.290 279 H HA -0.177 4.354 4.556 -0.041 0.000 0.298 279 H C 2.013 177.289 175.328 -0.087 0.000 1.087 279 H CA 1.751 57.734 56.048 -0.110 0.000 1.291 279 H CB 0.263 29.979 29.762 -0.076 0.000 1.369 279 H HN 0.280 nan 8.280 nan 0.000 0.492 280 E N 0.835 120.998 120.200 -0.062 0.000 2.160 280 E HA -0.122 4.201 4.350 -0.045 0.000 0.195 280 E C 2.450 178.998 176.600 -0.087 0.000 0.991 280 E CA 0.495 56.848 56.400 -0.077 0.000 0.810 280 E CB -0.214 29.470 29.700 -0.027 0.000 0.742 280 E HN 0.540 nan 8.360 nan 0.000 0.466 281 L N -0.161 121.023 121.223 -0.067 0.000 2.599 281 L HA 0.084 4.397 4.340 -0.045 0.000 0.230 281 L C 1.131 177.957 176.870 -0.073 0.000 1.141 281 L CA 0.350 55.161 54.840 -0.049 0.000 0.877 281 L CB -0.324 41.723 42.059 -0.019 0.000 1.009 281 L HN 0.171 nan 8.230 nan 0.000 0.447 282 G N 0.563 109.283 108.800 -0.134 0.000 2.221 282 G HA2 -0.287 3.646 3.960 -0.045 0.000 0.265 282 G HA3 -0.287 3.646 3.960 -0.045 0.000 0.265 282 G C 0.548 175.397 174.900 -0.084 0.000 1.041 282 G CA 0.234 45.254 45.100 -0.133 0.000 0.807 282 G HN 0.397 nan 8.290 nan 0.000 0.502 283 L N -1.119 120.057 121.223 -0.078 0.000 2.640 283 L HA 0.425 4.739 4.340 -0.045 0.000 0.230 283 L C 1.269 178.120 176.870 -0.031 0.000 1.123 283 L CA -0.013 54.805 54.840 -0.038 0.000 0.900 283 L CB 0.051 42.099 42.059 -0.018 0.000 1.146 283 L HN 0.219 nan 8.230 nan 0.000 0.484 284 L N -0.152 121.035 121.223 -0.060 0.000 2.332 284 L HA 0.477 4.791 4.340 -0.045 0.000 0.269 284 L C -0.283 176.604 176.870 0.030 0.000 1.016 284 L CA -0.806 54.013 54.840 -0.034 0.000 0.809 284 L CB 1.683 43.632 42.059 -0.183 0.000 1.280 284 L HN -0.172 nan 8.230 nan 0.000 0.447 285 K N 0.590 121.044 120.400 0.090 0.000 2.244 285 K HA 0.265 4.558 4.320 -0.045 0.000 0.260 285 K C -0.953 175.741 176.600 0.157 0.000 0.951 285 K CA -0.263 56.083 56.287 0.099 0.000 0.826 285 K CB 0.940 33.488 32.500 0.080 0.000 1.108 285 K HN 0.470 nan 8.250 nan 0.000 0.433 286 D N 2.685 123.160 120.400 0.125 0.000 2.735 286 D HA -0.254 4.359 4.640 -0.045 0.000 0.235 286 D C -1.182 175.231 176.300 0.189 0.000 1.175 286 D CA 1.111 55.187 54.000 0.126 0.000 0.683 286 D CB -0.980 39.883 40.800 0.104 0.000 1.008 286 D HN 0.595 nan 8.370 nan 0.000 0.416 287 H N -0.542 118.580 119.070 0.086 0.000 2.771 287 H HA 0.528 5.059 4.556 -0.042 0.000 0.361 287 H C -0.803 174.606 175.328 0.135 0.000 1.108 287 H CA -0.231 55.871 56.048 0.089 0.000 1.201 287 H CB 1.741 31.577 29.762 0.123 0.000 1.681 287 H HN 0.127 nan 8.280 nan 0.000 0.534 288 S N 4.176 119.635 115.700 -0.402 0.000 2.570 288 S HA 0.338 4.782 4.470 -0.045 0.000 0.286 288 S C 1.067 175.309 174.600 -0.597 0.000 1.099 288 S CA -0.934 57.107 58.200 -0.265 0.000 0.913 288 S CB 1.632 64.746 63.200 -0.144 0.000 1.085 288 S HN 0.594 nan 8.310 nan 0.000 0.480 289 L N 0.817 121.716 121.223 -0.540 0.000 2.141 289 L HA -0.024 4.289 4.340 -0.045 0.000 0.209 289 L C 2.553 179.278 176.870 -0.241 0.000 1.094 289 L CA 1.060 55.651 54.840 -0.416 0.000 0.763 289 L CB -0.471 41.394 42.059 -0.324 0.000 0.908 289 L HN 0.728 nan 8.230 nan 0.000 0.437 290 E N 0.417 120.504 120.200 -0.189 0.000 2.153 290 E HA -0.139 4.184 4.350 -0.045 0.000 0.194 290 E C 1.746 178.255 176.600 -0.152 0.000 0.988 290 E CA 1.313 57.635 56.400 -0.129 0.000 0.811 290 E CB -0.155 29.488 29.700 -0.095 0.000 0.746 290 E HN 0.466 nan 8.360 nan 0.000 0.466 291 G N 2.084 110.749 108.800 -0.224 0.000 3.702 291 G HA2 0.052 3.985 3.960 -0.045 0.000 0.288 291 G HA3 0.052 3.985 3.960 -0.045 0.000 0.288 291 G C 0.439 175.126 174.900 -0.354 0.000 1.193 291 G CA -0.539 44.426 45.100 -0.224 0.000 0.952 291 G HN 0.066 nan 8.290 nan 0.000 0.544 292 R N -1.297 119.002 120.500 -0.336 0.000 2.774 292 R HA 0.173 4.486 4.340 -0.045 0.000 0.269 292 R C 0.113 176.309 176.300 -0.174 0.000 1.068 292 R CA -0.160 55.725 56.100 -0.358 0.000 1.180 292 R CB 0.462 30.696 30.300 -0.109 0.000 1.077 292 R HN 0.112 nan 8.270 nan 0.000 0.513 293 Y N -0.255 120.087 120.300 0.070 0.000 2.397 293 Y HA 0.182 4.705 4.550 -0.046 0.000 0.292 293 Y C 0.406 176.175 175.900 -0.218 0.000 1.115 293 Y CA -0.067 57.967 58.100 -0.109 0.000 1.208 293 Y CB 0.056 38.406 38.460 -0.184 0.000 1.046 293 Y HN 0.327 nan 8.280 nan 0.000 0.552 294 F N 2.236 122.407 119.950 0.368 0.000 2.291 294 F HA 0.371 4.872 4.527 -0.045 0.000 0.368 294 F C 0.154 176.149 175.800 0.325 0.000 1.085 294 F CA -1.252 56.904 58.000 0.260 0.000 1.165 294 F CB 0.176 39.059 39.000 -0.196 0.000 1.429 294 F HN -0.068 nan 8.300 nan 0.000 0.503 295 Q N 0.935 121.074 119.800 0.566 0.000 2.180 295 Q HA 0.355 4.668 4.340 -0.045 0.000 0.241 295 Q C -0.541 175.784 176.000 0.542 0.000 0.970 295 Q CA -1.183 54.891 55.803 0.452 0.000 0.919 295 Q CB 0.981 29.896 28.738 0.294 0.000 1.222 295 Q HN 0.358 nan 8.270 nan 0.000 0.482 296 N N 1.660 120.572 118.700 0.352 0.000 2.508 296 N HA 0.210 4.923 4.740 -0.045 0.000 0.253 296 N C -1.419 174.261 175.510 0.284 0.000 1.145 296 N CA 0.029 53.240 53.050 0.268 0.000 0.973 296 N CB -0.285 38.300 38.487 0.165 0.000 1.305 296 N HN 0.452 nan 8.380 nan 0.000 0.506 297 Y N -1.354 118.928 120.300 -0.031 0.000 2.452 297 Y HA 0.464 4.997 4.550 -0.027 0.000 0.323 297 Y C -1.020 174.752 175.900 -0.214 0.000 1.244 297 Y CA -1.585 56.457 58.100 -0.097 0.000 1.158 297 Y CB 0.047 38.468 38.460 -0.065 0.000 1.332 297 Y HN 0.235 nan 8.280 nan 0.000 0.456 298 S N 2.428 117.934 115.700 -0.324 0.000 2.745 298 S HA 0.760 5.204 4.470 -0.045 0.000 0.292 298 S C -1.611 172.769 174.600 -0.366 0.000 1.133 298 S CA -0.678 57.247 58.200 -0.459 0.000 0.998 298 S CB 2.259 65.305 63.200 -0.257 0.000 1.087 298 S HN 1.079 nan 8.310 nan 0.000 0.551 299 Y N -0.139 119.862 120.300 -0.498 0.000 2.322 299 Y HA 0.574 5.098 4.550 -0.044 0.000 0.324 299 Y C 0.628 176.466 175.900 -0.104 0.000 1.027 299 Y CA -0.681 57.242 58.100 -0.296 0.000 1.179 299 Y CB 1.216 39.421 38.460 -0.425 0.000 1.136 299 Y HN 0.838 nan 8.280 nan 0.000 0.449 300 G N 3.076 111.811 108.800 -0.108 0.000 2.813 300 G HA2 0.194 4.127 3.960 -0.045 0.000 0.209 300 G HA3 0.194 4.127 3.960 -0.045 0.000 0.209 300 G C 0.627 175.543 174.900 0.027 0.000 1.150 300 G CA 0.357 45.445 45.100 -0.019 0.000 0.785 300 G HN 0.892 nan 8.290 nan 0.000 0.535 301 G N -0.683 108.073 108.800 -0.073 0.000 2.547 301 G HA2 0.439 4.373 3.960 -0.045 0.000 0.291 301 G HA3 0.439 4.373 3.960 -0.045 0.000 0.291 301 G C -0.893 174.290 174.900 0.472 0.000 1.211 301 G CA -0.349 44.821 45.100 0.117 0.000 0.950 301 G HN 0.148 nan 8.290 nan 0.000 0.504 302 V N 0.701 120.797 119.914 0.302 0.000 2.384 302 V HA 0.366 4.459 4.120 -0.045 0.000 0.287 302 V C -0.068 176.113 176.094 0.144 0.000 1.020 302 V CA -0.443 61.992 62.300 0.224 0.000 0.850 302 V CB 1.291 33.199 31.823 0.142 0.000 0.987 302 V HN 0.499 nan 8.190 nan 0.000 0.436 303 I N 4.665 125.282 120.570 0.078 0.000 2.328 303 I HA 0.308 4.451 4.170 -0.045 0.000 0.287 303 I C -0.017 176.182 176.117 0.137 0.000 1.012 303 I CA -0.603 60.715 61.300 0.030 0.000 1.195 303 I CB 1.484 39.427 38.000 -0.096 0.000 1.350 303 I HN 0.538 nan 8.210 nan 0.000 0.464 304 Q N 5.161 124.967 119.800 0.010 0.000 2.311 304 Q HA 0.246 4.559 4.340 -0.045 0.000 0.272 304 Q C -0.693 175.391 176.000 0.141 0.000 1.012 304 Q CA 0.539 56.351 55.803 0.015 0.000 0.891 304 Q CB 1.496 30.122 28.738 -0.187 0.000 1.201 304 Q HN 0.531 nan 8.270 nan 0.000 0.391 305 D N 0.060 120.552 120.400 0.154 0.000 2.792 305 D HA 0.084 4.697 4.640 -0.045 0.000 0.335 305 D C -0.290 176.027 176.300 0.028 0.000 1.353 305 D CA -0.480 53.633 54.000 0.188 0.000 0.839 305 D CB 0.877 41.894 40.800 0.362 0.000 1.396 305 D HN 0.186 nan 8.370 nan 0.000 0.479 306 D N -0.681 119.724 120.400 0.008 0.000 2.311 306 D HA -0.167 4.446 4.640 -0.045 0.000 0.212 306 D C 1.561 177.781 176.300 -0.133 0.000 0.972 306 D CA 1.007 54.873 54.000 -0.223 0.000 0.887 306 D CB -0.123 40.413 40.800 -0.440 0.000 0.915 306 D HN 0.458 nan 8.370 nan 0.000 0.497 307 H N -0.181 118.785 119.070 -0.174 0.000 2.529 307 H HA 0.010 4.539 4.556 -0.044 0.000 0.277 307 H C 2.087 177.408 175.328 -0.011 0.000 0.999 307 H CA 0.033 56.026 56.048 -0.092 0.000 1.256 307 H CB -0.315 29.279 29.762 -0.279 0.000 1.402 307 H HN 0.068 nan 8.280 nan 0.000 0.566 308 I N 2.502 122.588 120.570 -0.807 0.000 2.118 308 I HA -0.173 3.971 4.170 -0.045 0.000 0.241 308 I C -0.425 175.525 176.117 -0.279 0.000 1.070 308 I CA 1.243 62.211 61.300 -0.553 0.000 1.327 308 I CB -2.066 35.696 38.000 -0.396 0.000 1.034 308 I HN 0.260 nan 8.210 nan 0.000 0.405 309 P HA -0.140 nan 4.420 nan 0.000 0.222 309 P C 1.792 178.841 177.300 -0.417 0.000 1.147 309 P CA 1.504 64.397 63.100 -0.346 0.000 0.790 309 P CB -0.145 31.288 31.700 -0.446 0.000 0.780 310 F N -0.624 119.225 119.950 -0.168 0.000 2.220 310 F HA 0.030 4.530 4.527 -0.045 0.000 0.290 310 F C 2.434 178.159 175.800 -0.124 0.000 1.080 310 F CA 0.433 58.365 58.000 -0.113 0.000 1.318 310 F CB -1.334 37.627 39.000 -0.066 0.000 1.063 310 F HN -0.223 nan 8.300 nan 0.000 0.498 311 L N 0.703 121.931 121.223 0.007 0.000 2.042 311 L HA -0.143 4.170 4.340 -0.045 0.000 0.210 311 L C 2.228 179.038 176.870 -0.100 0.000 1.076 311 L CA 1.801 56.580 54.840 -0.102 0.000 0.749 311 L CB -0.447 41.488 42.059 -0.205 0.000 0.893 311 L HN -0.007 nan 8.230 nan 0.000 0.432 312 R N -0.665 119.767 120.500 -0.113 0.000 2.316 312 R HA 0.002 4.316 4.340 -0.045 0.000 0.202 312 R C 1.330 177.582 176.300 -0.081 0.000 1.029 312 R CA 0.514 56.558 56.100 -0.094 0.000 1.018 312 R CB -0.155 30.083 30.300 -0.103 0.000 0.888 312 R HN 0.417 nan 8.270 nan 0.000 0.471 313 R N -0.480 119.972 120.500 -0.081 0.000 2.468 313 R HA 0.131 4.444 4.340 -0.045 0.000 0.280 313 R C 0.579 176.873 176.300 -0.010 0.000 0.963 313 R CA 0.426 56.489 56.100 -0.061 0.000 1.083 313 R CB 1.157 31.393 30.300 -0.107 0.000 1.200 313 R HN 0.299 nan 8.270 nan 0.000 0.541 314 G N 0.815 109.608 108.800 -0.011 0.000 2.157 314 G HA2 -0.242 3.692 3.960 -0.045 0.000 0.239 314 G HA3 -0.242 3.692 3.960 -0.045 0.000 0.239 314 G C 0.149 175.067 174.900 0.030 0.000 0.982 314 G CA -0.128 44.977 45.100 0.008 0.000 0.650 314 G HN 0.127 nan 8.290 nan 0.000 0.527 315 V N 1.817 121.759 119.914 0.045 0.000 2.530 315 V HA 0.399 4.492 4.120 -0.045 0.000 0.282 315 V C -1.430 174.673 176.094 0.016 0.000 1.048 315 V CA -1.186 61.155 62.300 0.068 0.000 0.997 315 V CB 1.362 33.271 31.823 0.143 0.000 0.987 315 V HN 0.128 nan 8.190 nan 0.000 0.477 316 P HA 0.271 nan 4.420 nan 0.000 0.276 316 P C -0.922 176.388 177.300 0.017 0.000 1.230 316 P CA 0.014 63.135 63.100 0.035 0.000 0.776 316 P CB 0.779 32.548 31.700 0.115 0.000 0.888 317 V N 4.581 124.489 119.914 -0.011 0.000 2.656 317 V HA 0.359 4.452 4.120 -0.045 0.000 0.307 317 V C -0.449 175.791 176.094 0.244 0.000 1.051 317 V CA -0.670 61.653 62.300 0.038 0.000 0.893 317 V CB 2.059 33.844 31.823 -0.064 0.000 0.999 317 V HN 0.310 nan 8.190 nan 0.000 0.426 318 L N 4.323 125.667 121.223 0.201 0.000 2.295 318 L HA 0.475 4.788 4.340 -0.045 0.000 0.281 318 L C -0.271 176.751 176.870 0.253 0.000 1.018 318 L CA -0.016 54.988 54.840 0.274 0.000 0.841 318 L CB 0.697 42.829 42.059 0.122 0.000 1.218 318 L HN 0.751 nan 8.230 nan 0.000 0.424 319 H N 6.064 125.265 119.070 0.219 0.000 2.741 319 H HA 0.328 4.858 4.556 -0.043 0.000 0.282 319 H C -0.583 174.868 175.328 0.204 0.000 1.122 319 H CA -0.681 55.392 56.048 0.042 0.000 1.293 319 H CB 0.673 30.235 29.762 -0.333 0.000 1.415 319 H HN 0.571 nan 8.280 nan 0.000 0.472 320 L N 8.185 129.560 121.223 0.252 0.000 2.423 320 L HA 0.255 4.568 4.340 -0.045 0.000 0.249 320 L C -0.275 176.783 176.870 0.313 0.000 1.276 320 L CA 0.099 55.033 54.840 0.157 0.000 1.199 320 L CB -0.282 41.701 42.059 -0.127 0.000 1.407 320 L HN 0.574 nan 8.230 nan 0.000 0.410 321 I N 3.423 124.171 120.570 0.297 0.000 2.545 321 I HA 0.546 4.690 4.170 -0.045 0.000 0.292 321 I C -2.334 173.897 176.117 0.191 0.000 1.040 321 I CA -2.181 59.183 61.300 0.107 0.000 1.068 321 I CB 3.299 41.045 38.000 -0.422 0.000 1.251 321 I HN 0.122 nan 8.210 nan 0.000 0.424 322 P HA 0.185 nan 4.420 nan 0.000 0.279 322 P C -1.310 175.994 177.300 0.006 0.000 1.252 322 P CA -0.431 62.492 63.100 -0.295 0.000 0.811 322 P CB 1.534 32.912 31.700 -0.536 0.000 1.035 323 S N 1.558 117.244 115.700 -0.024 0.000 2.733 323 S HA 0.516 4.959 4.470 -0.045 0.000 0.294 323 S C -2.647 171.967 174.600 0.024 0.000 1.149 323 S CA -1.682 56.531 58.200 0.022 0.000 1.034 323 S CB 0.708 63.942 63.200 0.057 0.000 1.015 323 S HN 0.262 nan 8.310 nan 0.000 0.486 324 P HA 0.304 nan 4.420 nan 0.000 0.274 324 P C -0.397 176.916 177.300 0.021 0.000 1.256 324 P CA -0.462 62.579 63.100 -0.098 0.000 0.795 324 P CB 0.294 31.932 31.700 -0.103 0.000 1.038 325 F N -0.531 119.297 119.950 -0.203 0.000 2.440 325 F HA 0.284 4.786 4.527 -0.042 0.000 0.323 325 F C -1.369 174.378 175.800 -0.089 0.000 1.192 325 F CA -2.358 55.514 58.000 -0.212 0.000 1.252 325 F CB -2.033 36.688 39.000 -0.464 0.000 1.214 325 F HN 0.161 nan 8.300 nan 0.000 0.578 326 P HA 0.011 nan 4.420 nan 0.000 0.265 326 P C 0.473 177.892 177.300 0.198 0.000 1.187 326 P CA 0.336 63.527 63.100 0.151 0.000 0.766 326 P CB 0.429 32.227 31.700 0.163 0.000 0.820 327 E N 1.286 121.568 120.200 0.138 0.000 2.160 327 E HA -0.149 4.174 4.350 -0.045 0.000 0.195 327 E C 1.379 178.091 176.600 0.186 0.000 0.991 327 E CA 1.281 57.764 56.400 0.138 0.000 0.810 327 E CB -0.193 29.560 29.700 0.088 0.000 0.742 327 E HN 0.376 nan 8.360 nan 0.000 0.466 328 V N -1.773 118.255 119.914 0.189 0.000 3.573 328 V HA 0.006 4.100 4.120 -0.045 0.000 0.270 328 V C 0.498 176.762 176.094 0.283 0.000 1.221 328 V CA -0.420 61.994 62.300 0.190 0.000 1.163 328 V CB -1.361 30.547 31.823 0.141 0.000 0.847 328 V HN 0.232 nan 8.190 nan 0.000 0.468 329 W N 2.730 124.113 121.300 0.139 0.000 2.435 329 W HA 0.094 4.731 4.660 -0.039 0.000 0.337 329 W C 1.071 177.738 176.519 0.246 0.000 1.300 329 W CA 1.131 58.574 57.345 0.164 0.000 1.298 329 W CB -0.816 28.712 29.460 0.112 0.000 1.217 329 W HN 0.597 nan 8.180 nan 0.000 0.565 330 H N 2.503 121.332 119.070 -0.401 0.000 2.741 330 H HA -0.216 4.314 4.556 -0.043 0.000 0.305 330 H C -0.117 174.970 175.328 -0.402 0.000 1.169 330 H CA 0.808 56.497 56.048 -0.598 0.000 1.144 330 H CB -1.287 27.806 29.762 -1.116 0.000 1.397 330 H HN 0.342 nan 8.280 nan 0.000 0.409 331 T N 0.238 114.804 114.554 0.021 0.000 2.907 331 T HA 0.205 4.528 4.350 -0.045 0.000 0.292 331 T C 1.299 176.055 174.700 0.094 0.000 1.043 331 T CA -0.896 61.166 62.100 -0.063 0.000 1.003 331 T CB 1.454 70.341 68.868 0.031 0.000 1.084 331 T HN 0.110 nan 8.240 nan 0.000 0.483 332 M N 1.174 120.755 119.600 -0.030 0.000 2.539 332 M HA -0.013 4.440 4.480 -0.045 0.000 0.261 332 M C 0.747 177.073 176.300 0.043 0.000 1.069 332 M CA 1.081 56.416 55.300 0.059 0.000 1.081 332 M CB -0.655 31.974 32.600 0.047 0.000 1.412 332 M HN 0.496 nan 8.290 nan 0.000 0.482 333 D N 0.252 120.679 120.400 0.045 0.000 2.349 333 D HA -0.045 4.568 4.640 -0.045 0.000 0.224 333 D C 0.280 176.605 176.300 0.043 0.000 1.029 333 D CA 0.441 54.468 54.000 0.045 0.000 0.879 333 D CB -0.107 40.724 40.800 0.053 0.000 0.906 333 D HN 0.257 nan 8.370 nan 0.000 0.528 334 D N 1.612 122.038 120.400 0.043 0.000 2.551 334 D HA 0.015 4.628 4.640 -0.045 0.000 0.223 334 D C -0.147 176.090 176.300 -0.106 0.000 1.144 334 D CA -0.234 53.774 54.000 0.012 0.000 1.025 334 D CB -0.509 40.335 40.800 0.074 0.000 1.085 334 D HN 0.085 nan 8.370 nan 0.000 0.506 335 N N -0.123 118.549 118.700 -0.047 0.000 3.167 335 N HA 0.156 4.870 4.740 -0.045 0.000 0.323 335 N C 0.832 176.338 175.510 -0.008 0.000 1.478 335 N CA -0.761 52.253 53.050 -0.059 0.000 0.753 335 N CB 0.515 38.982 38.487 -0.034 0.000 1.721 335 N HN 0.019 nan 8.380 nan 0.000 0.618 336 E N -0.382 119.824 120.200 0.010 0.000 2.077 336 E HA -0.255 4.068 4.350 -0.045 0.000 0.193 336 E C 1.145 177.845 176.600 0.168 0.000 0.989 336 E CA 1.139 57.595 56.400 0.092 0.000 0.800 336 E CB -0.012 29.757 29.700 0.114 0.000 0.746 336 E HN 0.724 nan 8.360 nan 0.000 0.452 337 E N 0.268 120.534 120.200 0.109 0.000 2.160 337 E HA -0.207 4.116 4.350 -0.045 0.000 0.195 337 E C 1.038 177.696 176.600 0.098 0.000 0.991 337 E CA 1.321 57.780 56.400 0.099 0.000 0.810 337 E CB -0.083 29.654 29.700 0.063 0.000 0.742 337 E HN 0.315 nan 8.360 nan 0.000 0.466 338 N N -0.229 118.525 118.700 0.090 0.000 2.398 338 N HA 0.126 4.839 4.740 -0.045 0.000 0.188 338 N C -0.366 175.208 175.510 0.107 0.000 1.122 338 N CA -0.377 52.724 53.050 0.085 0.000 0.866 338 N CB 0.360 38.889 38.487 0.069 0.000 0.970 338 N HN 0.064 nan 8.380 nan 0.000 0.462 339 L N 0.252 121.570 121.223 0.159 0.000 2.418 339 L HA 0.181 4.494 4.340 -0.045 0.000 0.265 339 L C 0.177 177.180 176.870 0.221 0.000 1.143 339 L CA -0.295 54.669 54.840 0.208 0.000 0.809 339 L CB 0.590 42.833 42.059 0.306 0.000 1.124 339 L HN 0.068 nan 8.230 nan 0.000 0.456 340 D N 1.758 122.275 120.400 0.195 0.000 2.454 340 D HA 0.046 4.660 4.640 -0.045 0.000 0.225 340 D C 0.718 177.132 176.300 0.191 0.000 1.081 340 D CA -0.170 53.919 54.000 0.148 0.000 0.864 340 D CB 1.220 42.084 40.800 0.106 0.000 1.040 340 D HN 0.622 nan 8.370 nan 0.000 0.517 341 E N 2.048 122.331 120.200 0.138 0.000 2.049 341 E HA -0.246 4.077 4.350 -0.045 0.000 0.198 341 E C 1.521 178.198 176.600 0.128 0.000 1.007 341 E CA 1.771 58.233 56.400 0.104 0.000 0.809 341 E CB 0.253 29.823 29.700 -0.217 0.000 0.749 341 E HN 0.484 nan 8.360 nan 0.000 0.450 342 S N -0.625 115.130 115.700 0.090 0.000 2.399 342 S HA -0.122 4.321 4.470 -0.045 0.000 0.231 342 S C 2.045 176.746 174.600 0.169 0.000 1.022 342 S CA 1.530 59.801 58.200 0.117 0.000 0.983 342 S CB -0.521 62.745 63.200 0.109 0.000 0.803 342 S HN 0.218 nan 8.310 nan 0.000 0.480 343 T N 2.741 117.394 114.554 0.165 0.000 2.777 343 T HA 0.159 4.482 4.350 -0.045 0.000 0.266 343 T C 1.713 176.460 174.700 0.079 0.000 1.040 343 T CA 1.431 63.615 62.100 0.140 0.000 1.141 343 T CB -0.446 68.452 68.868 0.051 0.000 0.868 343 T HN 0.419 nan 8.240 nan 0.000 0.444 344 I N 1.252 121.893 120.570 0.119 0.000 2.226 344 I HA -0.163 3.980 4.170 -0.045 0.000 0.245 344 I C 2.498 178.698 176.117 0.138 0.000 1.100 344 I CA 1.277 62.652 61.300 0.125 0.000 1.374 344 I CB -0.366 37.748 38.000 0.190 0.000 1.057 344 I HN 0.168 nan 8.210 nan 0.000 0.413 345 D N 1.165 121.662 120.400 0.161 0.000 2.104 345 D HA -0.200 4.413 4.640 -0.045 0.000 0.194 345 D C 1.911 178.291 176.300 0.133 0.000 0.994 345 D CA 1.501 55.585 54.000 0.140 0.000 0.830 345 D CB -0.119 40.755 40.800 0.125 0.000 0.959 345 D HN 0.172 nan 8.370 nan 0.000 0.452 346 N N -0.141 118.656 118.700 0.163 0.000 2.120 346 N HA -0.103 4.610 4.740 -0.045 0.000 0.188 346 N C 2.022 177.655 175.510 0.205 0.000 1.024 346 N CA 0.582 53.749 53.050 0.196 0.000 0.852 346 N CB -0.420 38.271 38.487 0.340 0.000 1.003 346 N HN 0.310 nan 8.380 nan 0.000 0.424 347 L N 0.837 122.163 121.223 0.173 0.000 2.141 347 L HA -0.096 4.217 4.340 -0.045 0.000 0.209 347 L C 1.794 178.733 176.870 0.114 0.000 1.094 347 L CA 0.696 55.624 54.840 0.147 0.000 0.763 347 L CB -0.348 41.746 42.059 0.058 0.000 0.908 347 L HN 0.118 nan 8.230 nan 0.000 0.437 348 N N 0.475 119.236 118.700 0.103 0.000 2.120 348 N HA -0.172 4.542 4.740 -0.045 0.000 0.188 348 N C 1.763 177.328 175.510 0.093 0.000 1.024 348 N CA 1.282 54.385 53.050 0.088 0.000 0.852 348 N CB -0.088 38.453 38.487 0.091 0.000 1.003 348 N HN 0.328 nan 8.380 nan 0.000 0.424 349 K N 0.490 120.950 120.400 0.100 0.000 2.026 349 K HA 0.003 4.297 4.320 -0.045 0.000 0.208 349 K C 2.120 178.781 176.600 0.101 0.000 1.048 349 K CA 0.830 57.172 56.287 0.092 0.000 0.929 349 K CB -0.138 32.410 32.500 0.081 0.000 0.713 349 K HN 0.148 nan 8.250 nan 0.000 0.439 350 I N 0.870 121.513 120.570 0.122 0.000 2.226 350 I HA -0.273 3.870 4.170 -0.045 0.000 0.245 350 I C 2.323 178.508 176.117 0.114 0.000 1.100 350 I CA 0.756 62.130 61.300 0.123 0.000 1.374 350 I CB -0.161 37.945 38.000 0.176 0.000 1.057 350 I HN 0.111 nan 8.210 nan 0.000 0.413 351 L N 0.445 121.722 121.223 0.090 0.000 2.056 351 L HA -0.216 4.097 4.340 -0.045 0.000 0.207 351 L C 2.483 179.439 176.870 0.143 0.000 1.078 351 L CA 1.808 56.693 54.840 0.075 0.000 0.749 351 L CB -0.558 41.514 42.059 0.022 0.000 0.901 351 L HN 0.211 nan 8.230 nan 0.000 0.433 352 Q N -1.301 118.569 119.800 0.117 0.000 2.084 352 Q HA -0.171 4.142 4.340 -0.045 0.000 0.202 352 Q C 2.191 178.268 176.000 0.127 0.000 0.978 352 Q CA 1.818 57.691 55.803 0.117 0.000 0.844 352 Q CB -0.242 28.552 28.738 0.094 0.000 0.898 352 Q HN 0.446 nan 8.270 nan 0.000 0.426 353 V N 0.526 120.515 119.914 0.126 0.000 2.343 353 V HA -0.253 3.840 4.120 -0.045 0.000 0.247 353 V C 1.878 178.053 176.094 0.135 0.000 1.051 353 V CA 1.808 64.174 62.300 0.111 0.000 1.036 353 V CB -0.596 31.287 31.823 0.100 0.000 0.654 353 V HN 0.338 nan 8.190 nan 0.000 0.451 354 F N 0.606 120.584 119.950 0.046 0.000 2.095 354 F HA -0.225 4.275 4.527 -0.044 0.000 0.298 354 F C 2.223 178.080 175.800 0.095 0.000 1.104 354 F CA 2.074 60.113 58.000 0.066 0.000 1.232 354 F CB -0.232 38.770 39.000 0.004 0.000 0.987 354 F HN -0.037 nan 8.300 nan 0.000 0.475 355 V N 0.742 120.817 119.914 0.269 0.000 2.358 355 V HA -0.300 3.793 4.120 -0.045 0.000 0.246 355 V C 2.416 178.574 176.094 0.107 0.000 1.047 355 V CA 1.951 64.359 62.300 0.180 0.000 1.035 355 V CB -0.686 31.240 31.823 0.171 0.000 0.658 355 V HN 0.381 nan 8.190 nan 0.000 0.452 356 L N -0.368 120.910 121.223 0.091 0.000 2.046 356 L HA -0.188 4.126 4.340 -0.045 0.000 0.208 356 L C 2.577 179.484 176.870 0.061 0.000 1.077 356 L CA 1.687 56.571 54.840 0.074 0.000 0.747 356 L CB -0.653 41.442 42.059 0.060 0.000 0.896 356 L HN 0.388 nan 8.230 nan 0.000 0.432 357 E N -0.852 119.358 120.200 0.017 0.000 2.106 357 E HA -0.253 4.071 4.350 -0.045 0.000 0.192 357 E C 2.033 178.653 176.600 0.034 0.000 0.984 357 E CA 1.261 57.651 56.400 -0.017 0.000 0.806 357 E CB -0.139 29.528 29.700 -0.055 0.000 0.750 357 E HN 0.444 nan 8.360 nan 0.000 0.458 358 Y N 1.018 121.237 120.300 -0.134 0.000 2.200 358 Y HA -0.129 4.394 4.550 -0.045 0.000 0.290 358 Y C 1.864 177.872 175.900 0.180 0.000 1.137 358 Y CA 1.256 59.310 58.100 -0.076 0.000 1.163 358 Y CB 0.141 38.361 38.460 -0.400 0.000 0.988 358 Y HN -0.061 nan 8.280 nan 0.000 0.518 359 L N -0.839 120.545 121.223 0.269 0.000 2.599 359 L HA -0.025 4.288 4.340 -0.045 0.000 0.230 359 L C -0.106 176.892 176.870 0.212 0.000 1.141 359 L CA 0.384 55.334 54.840 0.183 0.000 0.877 359 L CB -0.566 41.560 42.059 0.113 0.000 1.009 359 L HN 0.302 nan 8.230 nan 0.000 0.447 360 H N -0.847 118.235 119.070 0.020 0.000 2.819 360 H HA -0.114 4.415 4.556 -0.045 0.000 0.315 360 H C -0.312 175.016 175.328 0.000 0.000 1.242 360 H CA 0.322 56.368 56.048 -0.003 0.000 1.157 360 H CB -2.012 27.748 29.762 -0.004 0.000 1.451 360 H HN 0.216 nan 8.280 nan 0.000 0.430 361 L N 0.000 121.284 121.223 0.102 0.000 2.949 361 L HA 0.000 4.313 4.340 -0.045 0.000 0.249 361 L CA 0.000 54.875 54.840 0.058 0.000 0.813 361 L CB 0.000 42.089 42.059 0.050 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502