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 2zeg_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 LQLIFFDGLE 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 0.000 177.603 177.584 0.032 0.000 1.274 33 A CA 0.000 52.053 52.037 0.026 0.000 0.836 33 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 34 S N 1.280 117.028 115.700 0.080 0.000 2.563 34 S HA 0.400 4.836 4.470 -0.057 0.000 0.284 34 S C 1.199 175.818 174.600 0.031 0.000 1.331 34 S CA 0.541 58.812 58.200 0.118 0.000 1.047 34 S CB 0.668 64.042 63.200 0.290 0.000 0.859 34 S HN 2.053 nan 8.310 nan 0.000 0.514 35 A N 5.901 128.749 122.820 0.046 0.000 2.462 35 A HA 0.216 4.502 4.320 -0.057 0.000 0.261 35 A C 1.486 179.078 177.584 0.013 0.000 1.323 35 A CA -0.256 51.771 52.037 -0.017 0.000 0.913 35 A CB -0.647 18.369 19.000 0.027 0.000 1.028 35 A HN 1.013 nan 8.150 nan 0.000 0.511 36 W N 0.352 121.676 121.300 0.040 0.000 2.325 36 W HA -0.104 4.522 4.660 -0.057 0.000 0.299 36 W C -1.896 174.663 176.519 0.066 0.000 1.215 36 W CA 1.431 58.806 57.345 0.051 0.000 1.244 36 W CB -2.062 27.421 29.460 0.037 0.000 1.140 36 W HN 0.282 nan 8.180 nan 0.000 0.523 37 P HA -0.112 nan 4.420 nan 0.000 0.228 37 P C 1.007 178.206 177.300 -0.168 0.000 1.151 37 P CA 1.942 64.673 63.100 -0.615 0.000 0.770 37 P CB -0.283 30.895 31.700 -0.871 0.000 0.786 38 E N -0.662 119.501 120.200 -0.061 0.000 2.447 38 E HA -0.048 4.269 4.350 -0.057 0.000 0.195 38 E C 1.527 178.223 176.600 0.159 0.000 1.028 38 E CA 0.081 56.507 56.400 0.043 0.000 0.876 38 E CB -0.100 29.658 29.700 0.097 0.000 0.885 38 E HN 0.406 nan 8.360 nan 0.000 0.500 39 E N 1.564 121.896 120.200 0.219 0.000 2.130 39 E HA -0.268 4.048 4.350 -0.057 0.000 0.196 39 E C 1.931 178.685 176.600 0.256 0.000 0.998 39 E CA 1.524 58.098 56.400 0.291 0.000 0.806 39 E CB -0.183 29.680 29.700 0.272 0.000 0.738 39 E HN 0.271 nan 8.360 nan 0.000 0.459 40 K N 0.857 121.373 120.400 0.194 0.000 2.152 40 K HA -0.173 4.113 4.320 -0.057 0.000 0.206 40 K C 1.456 178.167 176.600 0.185 0.000 1.048 40 K CA 1.909 58.324 56.287 0.213 0.000 0.933 40 K CB -0.362 32.251 32.500 0.189 0.000 0.721 40 K HN 0.067 nan 8.250 nan 0.000 0.447 41 N N -0.278 118.412 118.700 -0.017 0.000 2.364 41 N HA -0.129 4.578 4.740 -0.057 0.000 0.183 41 N C 0.533 175.793 175.510 -0.416 0.000 1.022 41 N CA 1.118 54.005 53.050 -0.272 0.000 0.883 41 N CB -0.046 38.083 38.487 -0.597 0.000 0.965 41 N HN 0.304 nan 8.380 nan 0.000 0.438 42 Y N -1.120 119.280 120.300 0.166 0.000 2.481 42 Y HA 0.184 4.700 4.550 -0.056 0.000 0.247 42 Y C 0.519 176.509 175.900 0.150 0.000 1.151 42 Y CA -0.567 57.605 58.100 0.122 0.000 1.238 42 Y CB -0.362 38.149 38.460 0.084 0.000 1.179 42 Y HN 0.126 nan 8.280 nan 0.000 0.524 43 H N 2.467 121.667 119.070 0.216 0.000 3.001 43 H HA 0.071 4.593 4.556 -0.057 0.000 0.334 43 H C -0.418 175.032 175.328 0.203 0.000 1.034 43 H CA 0.716 56.869 56.048 0.174 0.000 1.420 43 H CB 0.762 30.589 29.762 0.108 0.000 1.405 43 H HN 0.161 nan 8.280 nan 0.000 0.593 44 Q N 5.246 124.855 119.800 -0.317 0.000 2.394 44 Q HA 0.356 4.662 4.340 -0.057 0.000 0.273 44 Q C -2.353 173.538 176.000 -0.182 0.000 1.089 44 Q CA -2.010 53.696 55.803 -0.162 0.000 0.812 44 Q CB 2.251 30.924 28.738 -0.108 0.000 1.353 44 Q HN 0.611 nan 8.270 nan 0.000 0.438 45 P HA 0.268 nan 4.420 nan 0.000 0.276 45 P C -1.188 175.975 177.300 -0.228 0.000 1.252 45 P CA -0.416 62.676 63.100 -0.014 0.000 0.802 45 P CB 0.782 32.543 31.700 0.102 0.000 1.035 46 A N 3.077 125.665 122.820 -0.386 0.000 2.412 46 A HA 0.434 4.720 4.320 -0.057 0.000 0.334 46 A C 0.412 177.875 177.584 -0.201 0.000 1.419 46 A CA -0.762 50.998 52.037 -0.461 0.000 0.930 46 A CB -0.834 17.727 19.000 -0.731 0.000 1.149 46 A HN 0.443 nan 8.150 nan 0.000 0.515 47 I N 2.877 123.366 120.570 -0.135 0.000 2.618 47 I HA 0.006 4.142 4.170 -0.057 0.000 0.284 47 I C 0.135 176.221 176.117 -0.052 0.000 1.146 47 I CA 0.333 61.592 61.300 -0.069 0.000 1.425 47 I CB 0.643 38.614 38.000 -0.049 0.000 1.383 47 I HN 0.473 nan 8.210 nan 0.000 0.562 48 L N 6.430 127.637 121.223 -0.026 0.000 2.371 48 L HA 0.214 4.520 4.340 -0.057 0.000 0.272 48 L C 0.330 177.198 176.870 -0.004 0.000 1.124 48 L CA -0.744 54.088 54.840 -0.013 0.000 0.816 48 L CB 0.379 42.440 42.059 0.003 0.000 1.129 48 L HN 0.688 nan 8.230 nan 0.000 0.448 49 N N 0.685 119.382 118.700 -0.005 0.000 2.327 49 N HA 0.086 4.792 4.740 -0.057 0.000 0.257 49 N C 0.669 176.184 175.510 0.008 0.000 1.281 49 N CA -0.522 52.528 53.050 0.001 0.000 0.942 49 N CB 0.339 38.824 38.487 -0.003 0.000 1.199 49 N HN 0.459 nan 8.380 nan 0.000 0.532 50 S N -0.623 115.083 115.700 0.010 0.000 2.365 50 S HA -0.242 4.194 4.470 -0.057 0.000 0.225 50 S C 1.806 176.412 174.600 0.011 0.000 1.039 50 S CA 1.625 59.833 58.200 0.013 0.000 1.033 50 S CB -0.731 62.476 63.200 0.012 0.000 0.887 50 S HN 0.752 nan 8.310 nan 0.000 0.447 51 S N 1.521 117.226 115.700 0.008 0.000 2.382 51 S HA -0.057 4.379 4.470 -0.057 0.000 0.228 51 S C 1.986 176.592 174.600 0.010 0.000 1.027 51 S CA 1.210 59.414 58.200 0.008 0.000 0.991 51 S CB -0.437 62.766 63.200 0.005 0.000 0.823 51 S HN 0.520 nan 8.310 nan 0.000 0.469 52 A N 1.315 124.140 122.820 0.009 0.000 1.929 52 A HA 0.182 4.468 4.320 -0.057 0.000 0.216 52 A C 2.247 179.842 177.584 0.018 0.000 1.176 52 A CA 1.123 53.168 52.037 0.012 0.000 0.628 52 A CB -0.698 18.307 19.000 0.008 0.000 0.816 52 A HN 0.575 nan 8.150 nan 0.000 0.444 53 L N -0.846 120.388 121.223 0.019 0.000 2.046 53 L HA -0.205 4.101 4.340 -0.057 0.000 0.208 53 L C 2.866 179.749 176.870 0.023 0.000 1.077 53 L CA 1.465 56.319 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 0.383 nan 8.230 nan 0.000 0.432 54 R N -0.529 119.981 120.500 0.017 0.000 2.096 54 R HA -0.203 4.103 4.340 -0.057 0.000 0.235 54 R C 2.233 178.544 176.300 0.019 0.000 1.127 54 R CA 1.220 57.329 56.100 0.015 0.000 0.968 54 R CB -0.364 29.942 30.300 0.010 0.000 0.861 54 R HN 0.462 nan 8.270 nan 0.000 0.440 55 Q N 0.816 120.628 119.800 0.019 0.000 2.084 55 Q HA -0.172 4.134 4.340 -0.057 0.000 0.202 55 Q C 1.964 177.981 176.000 0.028 0.000 0.978 55 Q CA 1.309 57.124 55.803 0.021 0.000 0.844 55 Q CB 0.154 28.903 28.738 0.020 0.000 0.898 55 Q HN 0.217 nan 8.270 nan 0.000 0.426 56 I N 0.943 121.532 120.570 0.032 0.000 2.226 56 I HA -0.201 3.935 4.170 -0.057 0.000 0.245 56 I C 2.482 178.625 176.117 0.043 0.000 1.100 56 I CA 1.321 62.645 61.300 0.041 0.000 1.374 56 I CB -1.898 36.130 38.000 0.047 0.000 1.057 56 I HN 0.213 nan 8.210 nan 0.000 0.413 57 A N 0.530 123.373 122.820 0.038 0.000 1.908 57 A HA -0.179 4.108 4.320 -0.057 0.000 0.218 57 A C 2.151 179.756 177.584 0.036 0.000 1.181 57 A CA 1.450 53.509 52.037 0.038 0.000 0.627 57 A CB -0.444 18.572 19.000 0.028 0.000 0.818 57 A HN 0.387 nan 8.150 nan 0.000 0.445 58 E N -0.599 119.619 120.200 0.030 0.000 2.285 58 E HA -0.059 4.257 4.350 -0.057 0.000 0.194 58 E C 1.938 178.557 176.600 0.033 0.000 0.997 58 E CA 0.847 57.264 56.400 0.028 0.000 0.845 58 E CB -0.437 29.277 29.700 0.022 0.000 0.782 58 E HN 0.594 nan 8.360 nan 0.000 0.491 59 G N 0.679 109.502 108.800 0.037 0.000 2.744 59 G HA2 -0.096 3.830 3.960 -0.057 0.000 0.211 59 G HA3 -0.096 3.830 3.960 -0.057 0.000 0.211 59 G C 0.809 175.737 174.900 0.047 0.000 1.143 59 G CA 0.460 45.584 45.100 0.040 0.000 0.788 59 G HN 0.148 nan 8.290 nan 0.000 0.534 60 T N -0.722 113.863 114.554 0.052 0.000 2.895 60 T HA 0.544 4.860 4.350 -0.057 0.000 0.283 60 T C -0.608 174.129 174.700 0.062 0.000 1.014 60 T CA -0.440 61.696 62.100 0.060 0.000 1.037 60 T CB 1.608 70.517 68.868 0.067 0.000 1.006 60 T HN -0.018 nan 8.240 nan 0.000 0.468 61 S N 4.414 120.155 115.700 0.069 0.000 2.733 61 S HA 0.326 4.762 4.470 -0.057 0.000 0.307 61 S C 0.972 175.633 174.600 0.101 0.000 1.127 61 S CA -0.829 57.414 58.200 0.072 0.000 1.097 61 S CB 0.507 63.744 63.200 0.062 0.000 1.003 61 S HN 0.704 nan 8.310 nan 0.000 0.477 62 I N 5.739 126.376 120.570 0.112 0.000 2.286 62 I HA -0.096 4.040 4.170 -0.057 0.000 0.248 62 I C 2.345 178.591 176.117 0.215 0.000 1.115 62 I CA 2.374 63.779 61.300 0.176 0.000 1.392 62 I CB -0.436 37.661 38.000 0.162 0.000 1.065 62 I HN 0.816 nan 8.210 nan 0.000 0.418 63 S N -0.418 115.354 115.700 0.121 0.000 2.383 63 S HA -0.133 4.303 4.470 -0.057 0.000 0.227 63 S C 1.927 176.622 174.600 0.158 0.000 1.026 63 S CA 0.872 59.138 58.200 0.110 0.000 0.981 63 S CB -0.609 62.609 63.200 0.029 0.000 0.818 63 S HN 0.475 nan 8.310 nan 0.000 0.472 64 E N 1.263 121.535 120.200 0.120 0.000 2.051 64 E HA -0.113 4.203 4.350 -0.057 0.000 0.192 64 E C 2.006 178.682 176.600 0.127 0.000 0.991 64 E CA 1.242 57.705 56.400 0.105 0.000 0.799 64 E CB -0.481 29.264 29.700 0.075 0.000 0.748 64 E HN 0.655 nan 8.360 nan 0.000 0.449 65 M N -0.300 119.386 119.600 0.142 0.000 2.080 65 M HA -0.185 4.261 4.480 -0.057 0.000 0.260 65 M C 2.194 178.574 176.300 0.133 0.000 1.068 65 M CA 1.578 56.950 55.300 0.120 0.000 1.109 65 M CB -0.295 32.376 32.600 0.117 0.000 1.342 65 M HN 0.204 nan 8.290 nan 0.000 0.405 66 W N 1.156 122.469 121.300 0.021 0.000 2.318 66 W HA -0.303 4.322 4.660 -0.058 0.000 0.313 66 W C 2.377 178.900 176.519 0.006 0.000 1.221 66 W CA 2.430 59.783 57.345 0.013 0.000 1.266 66 W CB -0.775 28.691 29.460 0.011 0.000 1.150 66 W HN 0.507 nan 8.180 nan 0.000 0.496 67 Q N -0.297 119.668 119.800 0.275 0.000 2.062 67 Q HA -0.150 4.156 4.340 -0.057 0.000 0.196 67 Q C 1.708 177.758 176.000 0.082 0.000 0.967 67 Q CA 1.499 57.399 55.803 0.162 0.000 0.832 67 Q CB -0.289 28.530 28.738 0.135 0.000 0.899 67 Q HN 0.109 nan 8.270 nan 0.000 0.442 68 N N 0.173 118.924 118.700 0.085 0.000 2.409 68 N HA -0.035 4.671 4.740 -0.057 0.000 0.174 68 N C 0.593 176.182 175.510 0.132 0.000 1.037 68 N CA 0.930 54.030 53.050 0.083 0.000 0.898 68 N CB 0.296 38.824 38.487 0.068 0.000 1.010 68 N HN 0.301 nan 8.380 nan 0.000 0.445 69 D N -0.071 120.386 120.400 0.095 0.000 2.463 69 D HA 0.051 4.657 4.640 -0.057 0.000 0.237 69 D C 1.848 178.190 176.300 0.069 0.000 1.013 69 D CA -0.016 54.076 54.000 0.155 0.000 0.910 69 D CB 0.454 41.286 40.800 0.054 0.000 1.080 69 D HN 0.039 nan 8.370 nan 0.000 0.498 70 L N 1.228 122.392 121.223 -0.099 0.000 2.084 70 L HA 0.013 4.319 4.340 -0.057 0.000 0.202 70 L C 2.207 178.920 176.870 -0.261 0.000 1.074 70 L CA 1.593 56.287 54.840 -0.244 0.000 0.757 70 L CB -0.455 41.300 42.059 -0.506 0.000 0.918 70 L HN -0.161 nan 8.230 nan 0.000 0.444 71 Q N -0.192 119.472 119.800 -0.227 0.000 2.152 71 Q HA -0.183 4.123 4.340 -0.057 0.000 0.206 71 Q C -0.523 175.358 176.000 -0.199 0.000 0.985 71 Q CA 2.186 57.890 55.803 -0.166 0.000 0.863 71 Q CB -1.099 27.606 28.738 -0.055 0.000 0.904 71 Q HN 0.467 nan 8.270 nan 0.000 0.422 72 P HA -0.114 nan 4.420 nan 0.000 0.226 72 P C 0.663 177.727 177.300 -0.394 0.000 1.153 72 P CA 1.041 63.891 63.100 -0.417 0.000 0.777 72 P CB 0.096 31.330 31.700 -0.778 0.000 0.794 73 L N -1.825 119.199 121.223 -0.332 0.000 2.509 73 L HA 0.066 4.372 4.340 -0.057 0.000 0.222 73 L C 0.983 177.772 176.870 -0.135 0.000 1.123 73 L CA 0.083 54.809 54.840 -0.191 0.000 0.856 73 L CB -0.331 41.659 42.059 -0.116 0.000 0.985 73 L HN -0.074 nan 8.230 nan 0.000 0.456 74 L N 3.240 124.372 121.223 -0.152 0.000 2.416 74 L HA 0.219 4.525 4.340 -0.057 0.000 0.243 74 L C -0.093 176.718 176.870 -0.098 0.000 1.373 74 L CA 0.168 54.930 54.840 -0.130 0.000 1.227 74 L CB -0.751 41.228 42.059 -0.134 0.000 1.428 74 L HN 0.216 nan 8.230 nan 0.000 0.425 75 I N -2.879 117.646 120.570 -0.075 0.000 3.095 75 I HA 0.441 4.577 4.170 -0.057 0.000 0.310 75 I C -0.387 175.732 176.117 0.004 0.000 1.196 75 I CA -1.087 60.189 61.300 -0.039 0.000 0.985 75 I CB 2.079 40.057 38.000 -0.037 0.000 1.250 75 I HN 0.056 nan 8.210 nan 0.000 0.446 76 E N 3.545 123.776 120.200 0.051 0.000 2.351 76 E HA 0.165 4.481 4.350 -0.057 0.000 0.266 76 E C -0.323 176.330 176.600 0.088 0.000 1.031 76 E CA -0.271 56.214 56.400 0.141 0.000 0.911 76 E CB 0.550 30.389 29.700 0.232 0.000 0.986 76 E HN 0.731 nan 8.360 nan 0.000 0.446 77 R N 3.861 124.429 120.500 0.114 0.000 2.579 77 R HA 0.112 4.418 4.340 -0.057 0.000 0.386 77 R C -0.922 175.391 176.300 0.023 0.000 1.065 77 R CA -0.673 55.438 56.100 0.017 0.000 1.143 77 R CB -0.547 29.793 30.300 0.066 0.000 1.357 77 R HN 0.409 nan 8.270 nan 0.000 0.644 78 Y N -0.451 119.904 120.300 0.091 0.000 2.426 78 Y HA 0.495 5.011 4.550 -0.057 0.000 0.344 78 Y C -2.251 173.636 175.900 -0.023 0.000 1.256 78 Y CA -2.973 55.144 58.100 0.029 0.000 1.451 78 Y CB -0.366 38.153 38.460 0.099 0.000 1.342 78 Y HN -0.018 nan 8.280 nan 0.000 0.600 79 P HA 0.089 nan 4.420 nan 0.000 0.264 79 P C 0.790 178.023 177.300 -0.112 0.000 1.183 79 P CA 2.006 65.046 63.100 -0.100 0.000 0.763 79 P CB 0.604 32.174 31.700 -0.217 0.000 0.807 80 G N 1.706 110.381 108.800 -0.209 0.000 2.199 80 G HA2 -0.252 3.674 3.960 -0.057 0.000 0.254 80 G HA3 -0.252 3.674 3.960 -0.057 0.000 0.254 80 G C 0.425 175.202 174.900 -0.205 0.000 0.982 80 G CA 0.361 45.344 45.100 -0.195 0.000 0.632 80 G HN 0.812 nan 8.290 nan 0.000 0.529 81 S N 0.236 115.716 115.700 -0.367 0.000 2.645 81 S HA 0.653 5.089 4.470 -0.057 0.000 0.266 81 S C -0.857 173.622 174.600 -0.202 0.000 1.258 81 S CA -0.503 57.428 58.200 -0.448 0.000 0.990 81 S CB 2.090 64.662 63.200 -1.047 0.000 0.967 81 S HN -0.009 nan 8.310 nan 0.000 0.556 82 P HA 0.087 nan 4.420 nan 0.000 0.218 82 P C 1.639 178.952 177.300 0.022 0.000 1.149 82 P CA 1.287 64.372 63.100 -0.025 0.000 0.817 82 P CB -0.429 31.257 31.700 -0.024 0.000 0.785 83 G N -0.574 108.196 108.800 -0.050 0.000 2.422 83 G HA2 -0.247 3.679 3.960 -0.057 0.000 0.218 83 G HA3 -0.247 3.679 3.960 -0.057 0.000 0.218 83 G C 1.835 176.742 174.900 0.011 0.000 1.140 83 G CA 0.965 46.053 45.100 -0.020 0.000 0.775 83 G HN 0.299 nan 8.290 nan 0.000 0.545 84 S N -0.629 115.065 115.700 -0.010 0.000 2.356 84 S HA -0.189 4.247 4.470 -0.057 0.000 0.223 84 S C 2.109 176.802 174.600 0.154 0.000 1.032 84 S CA 1.562 59.817 58.200 0.091 0.000 1.005 84 S CB -0.473 62.731 63.200 0.008 0.000 0.867 84 S HN 0.491 nan 8.310 nan 0.000 0.449 85 Y N 2.040 122.339 120.300 -0.002 0.000 2.145 85 Y HA -0.005 4.511 4.550 -0.057 0.000 0.286 85 Y C 2.428 178.317 175.900 -0.019 0.000 1.145 85 Y CA 1.351 59.444 58.100 -0.012 0.000 1.148 85 Y CB -1.005 37.432 38.460 -0.038 0.000 0.981 85 Y HN 0.308 nan 8.280 nan 0.000 0.507 86 A N 0.374 123.165 122.820 -0.048 0.000 1.933 86 A HA -0.086 4.200 4.320 -0.057 0.000 0.218 86 A C 2.411 179.913 177.584 -0.137 0.000 1.175 86 A CA 1.821 53.785 52.037 -0.121 0.000 0.628 86 A CB -1.437 17.551 19.000 -0.019 0.000 0.814 86 A HN 0.603 nan 8.150 nan 0.000 0.444 87 A N -0.315 122.464 122.820 -0.069 0.000 1.898 87 A HA -0.132 4.154 4.320 -0.057 0.000 0.216 87 A C 2.228 179.690 177.584 -0.204 0.000 1.181 87 A CA 1.688 53.695 52.037 -0.050 0.000 0.620 87 A CB -0.474 18.590 19.000 0.108 0.000 0.819 87 A HN 0.537 nan 8.150 nan 0.000 0.442 88 R N -0.804 119.526 120.500 -0.284 0.000 2.081 88 R HA -0.164 4.142 4.340 -0.057 0.000 0.235 88 R C 2.284 178.329 176.300 -0.425 0.000 1.131 88 R CA 1.693 57.510 56.100 -0.472 0.000 0.960 88 R CB -0.185 29.919 30.300 -0.327 0.000 0.856 88 R HN 0.499 nan 8.270 nan 0.000 0.436 89 Q N -0.722 118.827 119.800 -0.420 0.000 2.079 89 Q HA -0.199 4.107 4.340 -0.057 0.000 0.200 89 Q C 1.975 177.825 176.000 -0.251 0.000 0.974 89 Q CA 1.821 57.404 55.803 -0.366 0.000 0.840 89 Q CB -0.586 27.897 28.738 -0.424 0.000 0.898 89 Q HN 0.570 nan 8.270 nan 0.000 0.430 90 H N 0.854 119.748 119.070 -0.294 0.000 2.321 90 H HA -0.044 4.478 4.556 -0.057 0.000 0.300 90 H C 1.996 177.143 175.328 -0.301 0.000 1.087 90 H CA 1.773 57.673 56.048 -0.246 0.000 1.319 90 H CB -0.290 29.349 29.762 -0.206 0.000 1.379 90 H HN 0.131 nan 8.280 nan 0.000 0.501 91 I N -0.122 120.140 120.570 -0.513 0.000 2.163 91 I HA -0.330 3.806 4.170 -0.057 0.000 0.243 91 I C 2.523 178.272 176.117 -0.612 0.000 1.085 91 I CA 1.740 62.611 61.300 -0.715 0.000 1.347 91 I CB -0.267 37.152 38.000 -0.968 0.000 1.044 91 I HN 0.380 nan 8.210 nan 0.000 0.408 92 M N -0.414 118.895 119.600 -0.485 0.000 2.086 92 M HA -0.263 4.183 4.480 -0.057 0.000 0.261 92 M C 2.389 178.515 176.300 -0.291 0.000 1.067 92 M CA 1.873 56.960 55.300 -0.355 0.000 1.116 92 M CB -0.507 31.928 32.600 -0.276 0.000 1.348 92 M HN 0.238 nan 8.290 nan 0.000 0.407 93 Q N -0.230 119.402 119.800 -0.279 0.000 2.061 93 Q HA -0.156 4.150 4.340 -0.057 0.000 0.204 93 Q C 2.193 178.054 176.000 -0.231 0.000 0.984 93 Q CA 1.186 56.863 55.803 -0.211 0.000 0.846 93 Q CB -0.157 28.479 28.738 -0.170 0.000 0.902 93 Q HN 0.379 nan 8.270 nan 0.000 0.421 94 R N 0.286 120.576 120.500 -0.350 0.000 2.120 94 R HA -0.070 4.236 4.340 -0.057 0.000 0.234 94 R C 2.079 178.222 176.300 -0.262 0.000 1.123 94 R CA 1.048 56.957 56.100 -0.318 0.000 0.975 94 R CB -0.438 29.585 30.300 -0.461 0.000 0.866 94 R HN 0.385 nan 8.270 nan 0.000 0.446 95 I N 0.771 121.150 120.570 -0.318 0.000 2.333 95 I HA -0.206 3.930 4.170 -0.057 0.000 0.246 95 I C 2.303 178.325 176.117 -0.158 0.000 1.106 95 I CA 0.903 62.001 61.300 -0.337 0.000 1.411 95 I CB -0.251 37.461 38.000 -0.481 0.000 1.082 95 I HN 0.122 nan 8.210 nan 0.000 0.420 96 Q N 0.887 120.613 119.800 -0.123 0.000 2.234 96 Q HA -0.218 4.088 4.340 -0.057 0.000 0.206 96 Q C 2.043 178.039 176.000 -0.007 0.000 0.980 96 Q CA 1.325 57.106 55.803 -0.038 0.000 0.869 96 Q CB -0.238 28.467 28.738 -0.055 0.000 0.912 96 Q HN 0.582 nan 8.270 nan 0.000 0.436 97 R N 0.133 120.612 120.500 -0.034 0.000 2.307 97 R HA 0.068 4.374 4.340 -0.057 0.000 0.199 97 R C 0.375 176.690 176.300 0.025 0.000 1.000 97 R CA 0.077 56.171 56.100 -0.010 0.000 1.023 97 R CB -0.239 30.043 30.300 -0.030 0.000 0.908 97 R HN 0.087 nan 8.270 nan 0.000 0.473 98 L N 1.455 122.714 121.223 0.060 0.000 2.439 98 L HA 0.138 4.444 4.340 -0.057 0.000 0.261 98 L C 1.413 178.360 176.870 0.128 0.000 1.153 98 L CA -0.450 54.459 54.840 0.116 0.000 0.808 98 L CB 1.014 43.194 42.059 0.202 0.000 1.126 98 L HN 0.105 nan 8.230 nan 0.000 0.460 99 Q N 1.321 121.181 119.800 0.101 0.000 2.123 99 Q HA 0.029 4.335 4.340 -0.057 0.000 0.199 99 Q C 0.730 176.759 176.000 0.048 0.000 0.966 99 Q CA 0.646 56.487 55.803 0.064 0.000 0.845 99 Q CB 0.035 28.797 28.738 0.040 0.000 0.907 99 Q HN 0.786 nan 8.270 nan 0.000 0.439 100 A N 1.778 124.630 122.820 0.052 0.000 2.507 100 A HA -0.073 4.213 4.320 -0.057 0.000 0.235 100 A C 0.039 177.551 177.584 -0.121 0.000 1.070 100 A CA -0.025 51.951 52.037 -0.101 0.000 0.768 100 A CB 0.148 18.998 19.000 -0.250 0.000 1.011 100 A HN 0.097 nan 8.150 nan 0.000 0.502 101 D N 1.426 121.700 120.400 -0.210 0.000 2.801 101 D HA 0.166 4.772 4.640 -0.057 0.000 0.232 101 D C -0.696 175.528 176.300 -0.128 0.000 1.128 101 D CA -0.152 53.776 54.000 -0.120 0.000 1.003 101 D CB -0.581 40.157 40.800 -0.103 0.000 1.110 101 D HN 0.405 nan 8.370 nan 0.000 0.477 102 W N 1.013 122.312 121.300 -0.002 0.000 2.251 102 W HA 0.191 4.817 4.660 -0.057 0.000 0.327 102 W C 0.245 176.758 176.519 -0.009 0.000 1.361 102 W CA -0.669 56.674 57.345 -0.004 0.000 1.234 102 W CB 0.761 30.216 29.460 -0.009 0.000 1.212 102 W HN -0.104 nan 8.180 nan 0.000 0.557 103 V N 6.310 126.378 119.914 0.256 0.000 2.347 103 V HA 0.288 4.374 4.120 -0.057 0.000 0.280 103 V C 0.058 176.235 176.094 0.139 0.000 1.021 103 V CA -0.908 61.479 62.300 0.145 0.000 0.847 103 V CB 0.556 32.430 31.823 0.084 0.000 0.990 103 V HN 0.334 nan 8.190 nan 0.000 0.444 104 L N 5.413 126.689 121.223 0.089 0.000 2.307 104 L HA 0.589 4.896 4.340 -0.057 0.000 0.282 104 L C 0.081 176.971 176.870 0.032 0.000 1.051 104 L CA -0.123 54.743 54.840 0.044 0.000 0.804 104 L CB 1.317 43.372 42.059 -0.008 0.000 1.197 104 L HN 0.634 nan 8.230 nan 0.000 0.431 105 E N 3.976 124.195 120.200 0.032 0.000 2.272 105 E HA 0.477 4.793 4.350 -0.057 0.000 0.269 105 E C -1.285 175.345 176.600 0.050 0.000 0.877 105 E CA -0.765 55.660 56.400 0.042 0.000 0.755 105 E CB 2.816 32.545 29.700 0.048 0.000 1.192 105 E HN 0.267 nan 8.360 nan 0.000 0.422 106 I N 2.486 123.094 120.570 0.062 0.000 2.330 106 I HA 0.151 4.287 4.170 -0.057 0.000 0.289 106 I C -0.366 175.835 176.117 0.140 0.000 1.001 106 I CA -0.807 60.547 61.300 0.089 0.000 1.193 106 I CB 0.923 38.963 38.000 0.066 0.000 1.345 106 I HN 0.550 nan 8.210 nan 0.000 0.461 107 D N 5.448 125.970 120.400 0.203 0.000 2.456 107 D HA 0.207 4.813 4.640 -0.057 0.000 0.219 107 D C -0.451 176.067 176.300 0.364 0.000 1.126 107 D CA 0.010 54.178 54.000 0.279 0.000 0.890 107 D CB 0.685 41.673 40.800 0.313 0.000 1.025 107 D HN 0.360 nan 8.370 nan 0.000 0.511 108 T N 4.484 119.202 114.554 0.272 0.000 2.767 108 T HA 0.545 4.861 4.350 -0.057 0.000 0.288 108 T C -0.384 174.449 174.700 0.222 0.000 0.963 108 T CA -0.424 61.796 62.100 0.198 0.000 1.019 108 T CB 0.199 69.130 68.868 0.104 0.000 0.923 108 T HN 0.356 nan 8.240 nan 0.000 0.468 109 F N 1.094 121.014 119.950 -0.050 0.000 2.715 109 F HA 0.791 5.284 4.527 -0.057 0.000 0.318 109 F C -1.918 173.875 175.800 -0.012 0.000 1.141 109 F CA -1.762 56.152 58.000 -0.143 0.000 0.950 109 F CB 0.963 39.592 39.000 -0.620 0.000 1.374 109 F HN 0.293 nan 8.300 nan 0.000 0.477 110 L N 1.680 122.956 121.223 0.088 0.000 2.331 110 L HA 0.757 5.063 4.340 -0.057 0.000 0.275 110 L C -0.272 176.695 176.870 0.161 0.000 1.022 110 L CA -0.762 54.102 54.840 0.040 0.000 0.812 110 L CB 1.898 43.937 42.059 -0.033 0.000 1.257 110 L HN 0.890 nan 8.230 nan 0.000 0.435 111 S N 1.031 116.821 115.700 0.149 0.000 2.556 111 S HA 0.366 4.802 4.470 -0.057 0.000 0.271 111 S C -1.151 173.538 174.600 0.150 0.000 1.135 111 S CA -0.639 57.665 58.200 0.173 0.000 0.858 111 S CB 1.970 65.336 63.200 0.277 0.000 1.114 111 S HN 0.542 nan 8.310 nan 0.000 0.468 112 Q N 1.695 121.581 119.800 0.143 0.000 2.327 112 Q HA 0.622 4.928 4.340 -0.057 0.000 0.254 112 Q C -0.061 176.102 176.000 0.272 0.000 0.952 112 Q CA 0.226 56.179 55.803 0.250 0.000 0.884 112 Q CB 0.962 29.836 28.738 0.228 0.000 1.224 112 Q HN 0.821 nan 8.270 nan 0.000 0.422 113 T N -0.103 114.554 114.554 0.172 0.000 2.812 113 T HA 0.560 4.876 4.350 -0.057 0.000 0.294 113 T C -2.182 172.490 174.700 -0.046 0.000 1.159 113 T CA -1.715 60.449 62.100 0.106 0.000 1.008 113 T CB 1.231 69.979 68.868 -0.200 0.000 1.289 113 T HN 0.435 nan 8.240 nan 0.000 0.514 114 P HA 0.085 nan 4.420 nan 0.000 0.225 114 P C -0.053 176.884 177.300 -0.606 0.000 1.148 114 P CA 0.794 63.693 63.100 -0.336 0.000 0.779 114 P CB -0.185 31.297 31.700 -0.363 0.000 0.780 115 Y N -1.020 119.130 120.300 -0.249 0.000 2.658 115 Y HA 0.469 4.985 4.550 -0.057 0.000 0.276 115 Y C 1.554 177.314 175.900 -0.233 0.000 1.167 115 Y CA 0.130 58.066 58.100 -0.274 0.000 1.230 115 Y CB -0.154 38.058 38.460 -0.413 0.000 1.144 115 Y HN -0.077 nan 8.280 nan 0.000 0.529 116 G N -0.375 108.363 108.800 -0.104 0.000 2.728 116 G HA2 -0.256 3.670 3.960 -0.057 0.000 0.294 116 G HA3 -0.256 3.670 3.960 -0.057 0.000 0.294 116 G C -0.585 174.353 174.900 0.063 0.000 1.342 116 G CA -1.120 43.935 45.100 -0.075 0.000 0.866 116 G HN 0.247 nan 8.290 nan 0.000 0.534 117 Y N 0.784 121.047 120.300 -0.061 0.000 2.620 117 Y HA 0.373 4.889 4.550 -0.057 0.000 0.330 117 Y C 1.639 177.481 175.900 -0.097 0.000 1.186 117 Y CA -0.014 58.061 58.100 -0.043 0.000 1.467 117 Y CB 0.415 38.862 38.460 -0.022 0.000 1.262 117 Y HN 0.461 nan 8.280 nan 0.000 0.550 118 R N 1.098 121.630 120.500 0.053 0.000 2.799 118 R HA 0.378 4.685 4.340 -0.057 0.000 0.270 118 R C -1.158 175.034 176.300 -0.181 0.000 1.010 118 R CA -0.986 55.020 56.100 -0.156 0.000 0.916 118 R CB 2.225 32.287 30.300 -0.397 0.000 1.228 118 R HN 0.515 nan 8.270 nan 0.000 0.469 119 S N 0.870 116.373 115.700 -0.328 0.000 2.541 119 S HA 0.678 5.114 4.470 -0.057 0.000 0.283 119 S C -1.202 173.049 174.600 -0.582 0.000 1.196 119 S CA -0.405 57.608 58.200 -0.311 0.000 1.062 119 S CB 0.393 63.471 63.200 -0.203 0.000 1.009 119 S HN 0.347 nan 8.310 nan 0.000 0.502 120 F N 1.354 120.934 119.950 -0.616 0.000 2.588 120 F HA 0.540 5.033 4.527 -0.057 0.000 0.314 120 F C 0.216 175.787 175.800 -0.381 0.000 1.069 120 F CA -0.770 56.886 58.000 -0.572 0.000 0.931 120 F CB 2.500 40.925 39.000 -0.957 0.000 1.260 120 F HN 0.381 nan 8.300 nan 0.000 0.465 121 S N 1.960 117.757 115.700 0.161 0.000 2.789 121 S HA 0.333 4.769 4.470 -0.057 0.000 0.286 121 S C -1.037 173.835 174.600 0.453 0.000 1.153 121 S CA -0.893 57.471 58.200 0.274 0.000 1.084 121 S CB 0.650 63.975 63.200 0.208 0.000 1.036 121 S HN 0.428 nan 8.310 nan 0.000 0.484 122 N N 2.254 121.247 118.700 0.488 0.000 2.530 122 N HA 0.416 5.122 4.740 -0.057 0.000 0.277 122 N C -0.557 175.129 175.510 0.293 0.000 1.168 122 N CA -0.060 53.276 53.050 0.477 0.000 0.979 122 N CB 0.798 39.556 38.487 0.451 0.000 1.141 122 N HN 0.511 nan 8.380 nan 0.000 0.459 123 I N 2.479 123.186 120.570 0.228 0.000 2.339 123 I HA 0.338 4.474 4.170 -0.057 0.000 0.290 123 I C -0.372 175.817 176.117 0.120 0.000 0.994 123 I CA -0.613 60.740 61.300 0.088 0.000 1.191 123 I CB 0.936 38.871 38.000 -0.109 0.000 1.343 123 I HN 0.219 nan 8.210 nan 0.000 0.458 124 I N 5.203 125.812 120.570 0.065 0.000 2.406 124 I HA 0.301 4.437 4.170 -0.057 0.000 0.290 124 I C 0.013 176.158 176.117 0.047 0.000 0.999 124 I CA -0.045 61.272 61.300 0.029 0.000 1.124 124 I CB 1.966 39.968 38.000 0.003 0.000 1.289 124 I HN 0.395 nan 8.210 nan 0.000 0.441 125 S N 3.909 119.645 115.700 0.060 0.000 2.530 125 S HA 0.717 5.153 4.470 -0.057 0.000 0.322 125 S C -0.664 174.125 174.600 0.315 0.000 1.085 125 S CA -0.305 57.968 58.200 0.122 0.000 1.096 125 S CB 0.534 63.678 63.200 -0.093 0.000 0.988 125 S HN 0.621 nan 8.310 nan 0.000 0.466 126 T N 5.527 120.293 114.554 0.354 0.000 2.848 126 T HA 0.474 4.790 4.350 -0.057 0.000 0.285 126 T C -0.649 174.127 174.700 0.126 0.000 0.995 126 T CA -0.537 61.694 62.100 0.219 0.000 0.970 126 T CB 0.991 69.842 68.868 -0.028 0.000 0.976 126 T HN 0.512 nan 8.240 nan 0.000 0.441 127 L N 3.411 124.589 121.223 -0.076 0.000 2.307 127 L HA 0.439 4.745 4.340 -0.057 0.000 0.282 127 L C 0.274 177.147 176.870 0.005 0.000 1.051 127 L CA -0.815 53.864 54.840 -0.268 0.000 0.804 127 L CB 0.489 42.219 42.059 -0.549 0.000 1.197 127 L HN 0.774 nan 8.230 nan 0.000 0.431 128 N N 2.228 120.918 118.700 -0.016 0.000 2.648 128 N HA -0.147 4.559 4.740 -0.057 0.000 0.265 128 N C -2.187 173.439 175.510 0.193 0.000 1.100 128 N CA -0.066 53.015 53.050 0.051 0.000 0.715 128 N CB -0.724 37.757 38.487 -0.010 0.000 0.881 128 N HN 0.470 nan 8.380 nan 0.000 0.548 129 P HA -0.192 nan 4.420 nan 0.000 0.217 129 P C 1.635 179.059 177.300 0.207 0.000 1.151 129 P CA 1.995 65.157 63.100 0.103 0.000 0.849 129 P CB 0.014 31.747 31.700 0.055 0.000 0.787 130 T N -4.277 110.358 114.554 0.135 0.000 3.129 130 T HA 0.346 4.663 4.350 -0.057 0.000 0.251 130 T C 0.832 175.553 174.700 0.035 0.000 1.117 130 T CA -0.151 62.001 62.100 0.086 0.000 1.034 130 T CB -0.771 68.091 68.868 -0.011 0.000 0.968 130 T HN 0.040 nan 8.240 nan 0.000 0.526 131 A N 1.691 124.579 122.820 0.114 0.000 2.520 131 A HA 0.293 4.579 4.320 -0.057 0.000 0.245 131 A C 1.432 179.031 177.584 0.025 0.000 1.072 131 A CA -0.370 51.637 52.037 -0.050 0.000 0.761 131 A CB 0.251 19.114 19.000 -0.228 0.000 1.004 131 A HN 0.447 nan 8.150 nan 0.000 0.499 132 K N 1.406 121.663 120.400 -0.238 0.000 2.063 132 K HA -0.127 4.159 4.320 -0.057 0.000 0.208 132 K C 0.384 176.943 176.600 -0.067 0.000 1.048 132 K CA 1.284 57.310 56.287 -0.436 0.000 0.928 132 K CB -0.050 31.795 32.500 -1.092 0.000 0.713 132 K HN 0.728 nan 8.250 nan 0.000 0.442 133 R N 0.177 120.621 120.500 -0.094 0.000 2.711 133 R HA 0.378 4.684 4.340 -0.057 0.000 0.284 133 R C -0.991 175.172 176.300 -0.229 0.000 0.968 133 R CA -0.617 55.505 56.100 0.037 0.000 0.924 133 R CB 1.623 31.957 30.300 0.057 0.000 1.162 133 R HN 0.084 nan 8.270 nan 0.000 0.465 134 H N 0.451 119.531 119.070 0.016 0.000 2.865 134 H HA 0.270 4.792 4.556 -0.057 0.000 0.362 134 H C -1.320 173.945 175.328 -0.104 0.000 1.114 134 H CA -0.852 55.169 56.048 -0.046 0.000 1.208 134 H CB 1.707 31.436 29.762 -0.056 0.000 1.727 134 H HN 0.260 nan 8.280 nan 0.000 0.534 135 L N 3.307 124.487 121.223 -0.072 0.000 2.305 135 L HA 0.498 4.804 4.340 -0.057 0.000 0.281 135 L C -1.135 175.653 176.870 -0.137 0.000 1.085 135 L CA -0.263 54.411 54.840 -0.277 0.000 0.813 135 L CB 0.598 42.386 42.059 -0.453 0.000 1.157 135 L HN 0.442 nan 8.230 nan 0.000 0.436 136 V N 6.612 126.423 119.914 -0.171 0.000 2.417 136 V HA 0.454 4.540 4.120 -0.057 0.000 0.291 136 V C 0.076 176.064 176.094 -0.176 0.000 1.024 136 V CA -0.611 61.597 62.300 -0.153 0.000 0.861 136 V CB 1.363 33.075 31.823 -0.184 0.000 0.985 136 V HN 0.652 nan 8.190 nan 0.000 0.436 137 L N 4.202 125.323 121.223 -0.171 0.000 2.325 137 L HA 0.971 5.277 4.340 -0.057 0.000 0.278 137 L C 0.123 176.833 176.870 -0.268 0.000 1.023 137 L CA -0.424 54.305 54.840 -0.185 0.000 0.811 137 L CB 1.811 43.777 42.059 -0.155 0.000 1.249 137 L HN 0.782 nan 8.230 nan 0.000 0.431 138 A N 1.768 124.457 122.820 -0.218 0.000 2.609 138 A HA 0.888 5.174 4.320 -0.057 0.000 0.291 138 A C -0.948 176.591 177.584 -0.075 0.000 1.096 138 A CA -0.491 51.402 52.037 -0.240 0.000 0.684 138 A CB 1.805 20.727 19.000 -0.129 0.000 1.282 138 A HN 0.980 nan 8.150 nan 0.000 0.412 139 C N -0.765 118.526 119.300 -0.014 0.000 3.259 139 C HA 0.876 5.302 4.460 -0.057 0.000 0.344 139 C C -0.835 174.386 174.990 0.385 0.000 1.401 139 C CA -0.550 58.573 59.018 0.176 0.000 1.219 139 C CB 0.491 28.260 27.740 0.048 0.000 1.521 139 C HN 1.725 nan 8.230 nan 0.000 0.455 140 H N -0.721 118.563 119.070 0.356 0.000 2.472 140 H HA 0.668 5.189 4.556 -0.057 0.000 0.338 140 H C -0.130 175.419 175.328 0.369 0.000 1.133 140 H CA -0.231 56.060 56.048 0.406 0.000 1.216 140 H CB 0.887 30.848 29.762 0.332 0.000 1.497 140 H HN 0.911 nan 8.280 nan 0.000 0.500 141 Y N 0.748 121.240 120.300 0.320 0.000 2.444 141 Y HA 0.193 4.709 4.550 -0.057 0.000 0.249 141 Y C -0.248 175.772 175.900 0.200 0.000 1.134 141 Y CA -0.753 57.454 58.100 0.177 0.000 1.261 141 Y CB 0.042 38.606 38.460 0.174 0.000 1.143 141 Y HN 0.675 nan 8.280 nan 0.000 0.523 142 D N 1.841 122.200 120.400 -0.067 0.000 2.358 142 D HA 0.259 4.865 4.640 -0.057 0.000 0.244 142 D C -0.246 176.207 176.300 0.255 0.000 1.163 142 D CA 0.048 54.041 54.000 -0.011 0.000 0.945 142 D CB 1.765 42.544 40.800 -0.034 0.000 1.152 142 D HN 0.290 nan 8.370 nan 0.000 0.451 143 S N -1.016 114.824 115.700 0.233 0.000 2.536 143 S HA 0.366 4.802 4.470 -0.057 0.000 0.298 143 S C -0.245 174.538 174.600 0.304 0.000 1.083 143 S CA -1.161 57.246 58.200 0.345 0.000 0.995 143 S CB 2.069 65.450 63.200 0.300 0.000 1.058 143 S HN 0.572 nan 8.310 nan 0.000 0.488 144 K N 1.379 121.950 120.400 0.286 0.000 2.451 144 K HA 0.049 4.335 4.320 -0.057 0.000 0.280 144 K C -0.787 175.695 176.600 -0.196 0.000 1.020 144 K CA -0.348 55.852 56.287 -0.146 0.000 1.008 144 K CB 0.111 32.256 32.500 -0.590 0.000 0.917 144 K HN 0.707 nan 8.250 nan 0.000 0.478 145 Y N 4.916 124.961 120.300 -0.426 0.000 2.526 145 Y HA 0.202 4.719 4.550 -0.057 0.000 0.330 145 Y C -1.310 174.199 175.900 -0.651 0.000 1.156 145 Y CA 0.297 58.111 58.100 -0.477 0.000 1.419 145 Y CB 0.246 38.337 38.460 -0.616 0.000 1.250 145 Y HN 0.443 nan 8.280 nan 0.000 0.540 146 F N 3.333 122.522 119.950 -1.268 0.000 2.596 146 F HA 0.318 4.811 4.527 -0.057 0.000 0.311 146 F C -0.255 174.987 175.800 -0.931 0.000 1.116 146 F CA -0.941 56.507 58.000 -0.920 0.000 0.957 146 F CB 1.691 40.421 39.000 -0.451 0.000 1.250 146 F HN 0.514 nan 8.300 nan 0.000 0.444 147 S N 1.142 116.606 115.700 -0.392 0.000 2.592 147 S HA 0.330 4.766 4.470 -0.057 0.000 0.271 147 S C -0.334 174.348 174.600 0.136 0.000 1.326 147 S CA -0.602 57.519 58.200 -0.131 0.000 1.024 147 S CB 0.120 63.342 63.200 0.036 0.000 0.921 147 S HN 0.686 nan 8.310 nan 0.000 0.527 148 H N 0.387 119.503 119.070 0.077 0.000 3.001 148 H HA 0.124 4.645 4.556 -0.057 0.000 0.334 148 H C -0.976 174.467 175.328 0.191 0.000 1.034 148 H CA 0.109 56.229 56.048 0.119 0.000 1.420 148 H CB 0.418 30.233 29.762 0.088 0.000 1.405 148 H HN 0.746 nan 8.280 nan 0.000 0.593 149 W N 4.234 125.593 121.300 0.097 0.000 2.647 149 W HA 0.213 4.840 4.660 -0.055 0.000 0.328 149 W C -0.547 175.984 176.519 0.019 0.000 1.018 149 W CA -0.758 56.610 57.345 0.038 0.000 1.245 149 W CB 0.439 29.896 29.460 -0.006 0.000 1.356 149 W HN 0.781 nan 8.180 nan 0.000 0.443 150 N N 5.928 124.367 118.700 -0.435 0.000 2.740 150 N HA -0.333 4.373 4.740 -0.057 0.000 0.248 150 N C 0.038 175.461 175.510 -0.146 0.000 1.062 150 N CA 0.828 53.613 53.050 -0.442 0.000 0.704 150 N CB -0.880 37.137 38.487 -0.783 0.000 0.968 150 N HN 0.731 nan 8.380 nan 0.000 0.547 151 N N -1.772 116.896 118.700 -0.053 0.000 2.828 151 N HA -0.180 4.526 4.740 -0.057 0.000 0.248 151 N C -0.546 174.950 175.510 -0.025 0.000 1.044 151 N CA 1.340 54.376 53.050 -0.023 0.000 0.851 151 N CB -0.532 37.932 38.487 -0.039 0.000 1.136 151 N HN 0.568 nan 8.380 nan 0.000 0.572 152 R N 0.374 120.896 120.500 0.037 0.000 2.540 152 R HA 0.645 4.951 4.340 -0.057 0.000 0.287 152 R C -0.108 176.186 176.300 -0.010 0.000 0.980 152 R CA -0.581 55.542 56.100 0.038 0.000 0.966 152 R CB 1.840 32.222 30.300 0.137 0.000 1.106 152 R HN -0.160 nan 8.270 nan 0.000 0.480 153 V N 3.259 123.130 119.914 -0.072 0.000 2.604 153 V HA 0.277 4.363 4.120 -0.057 0.000 0.305 153 V C -0.686 175.434 176.094 0.045 0.000 1.043 153 V CA -0.832 61.418 62.300 -0.083 0.000 0.888 153 V CB 1.673 33.352 31.823 -0.239 0.000 0.995 153 V HN 0.554 nan 8.190 nan 0.000 0.429 154 F N 5.330 125.278 119.950 -0.003 0.000 2.445 154 F HA 0.426 4.919 4.527 -0.058 0.000 0.359 154 F C 0.885 176.719 175.800 0.055 0.000 1.101 154 F CA -0.055 57.945 58.000 0.001 0.000 1.177 154 F CB 1.384 40.424 39.000 0.067 0.000 1.110 154 F HN 0.323 nan 8.300 nan 0.000 0.522 155 V N 3.187 122.744 119.914 -0.594 0.000 3.477 155 V HA 0.394 4.481 4.120 -0.057 0.000 0.297 155 V C 0.922 176.686 176.094 -0.551 0.000 1.433 155 V CA 0.125 62.182 62.300 -0.404 0.000 1.052 155 V CB -0.299 31.394 31.823 -0.216 0.000 0.895 155 V HN 1.231 nan 8.190 nan 0.000 0.438 156 G N 1.409 109.501 108.800 -1.180 0.000 2.334 156 G HA2 -0.134 3.792 3.960 -0.057 0.000 0.279 156 G HA3 -0.134 3.792 3.960 -0.057 0.000 0.279 156 G C 0.992 175.743 174.900 -0.249 0.000 0.918 156 G CA 0.758 45.483 45.100 -0.626 0.000 1.314 156 G HN 1.420 nan 8.290 nan 0.000 0.463 157 A N 1.057 123.739 122.820 -0.230 0.000 1.877 157 A HA 0.034 4.320 4.320 -0.057 0.000 0.216 157 A C 2.656 180.187 177.584 -0.088 0.000 1.186 157 A CA 2.700 54.648 52.037 -0.148 0.000 0.620 157 A CB -0.588 18.339 19.000 -0.122 0.000 0.822 157 A HN 1.664 nan 8.150 nan 0.000 0.443 158 T N -3.660 110.879 114.554 -0.027 0.000 3.067 158 T HA 0.073 4.389 4.350 -0.057 0.000 0.257 158 T C 0.330 175.062 174.700 0.053 0.000 1.105 158 T CA 0.989 63.100 62.100 0.018 0.000 1.104 158 T CB 0.001 68.906 68.868 0.061 0.000 0.925 158 T HN 0.247 nan 8.240 nan 0.000 0.498 159 D N 0.900 121.347 120.400 0.079 0.000 2.517 159 D HA 0.385 4.991 4.640 -0.057 0.000 0.301 159 D C -0.691 175.681 176.300 0.120 0.000 1.202 159 D CA -0.487 53.627 54.000 0.191 0.000 0.910 159 D CB 0.348 41.364 40.800 0.360 0.000 1.021 159 D HN 0.090 nan 8.370 nan 0.000 0.499 160 S N 0.758 116.343 115.700 -0.192 0.000 2.617 160 S HA 0.359 4.795 4.470 -0.057 0.000 0.237 160 S C 1.305 175.838 174.600 -0.112 0.000 1.142 160 S CA -0.072 58.022 58.200 -0.176 0.000 1.167 160 S CB 0.951 63.958 63.200 -0.322 0.000 1.068 160 S HN 0.458 nan 8.310 nan 0.000 0.470 161 A N 0.867 123.634 122.820 -0.088 0.000 1.908 161 A HA -0.054 4.232 4.320 -0.057 0.000 0.218 161 A C 2.054 179.584 177.584 -0.090 0.000 1.181 161 A CA 1.786 53.774 52.037 -0.082 0.000 0.627 161 A CB -0.685 18.242 19.000 -0.122 0.000 0.818 161 A HN 0.439 nan 8.150 nan 0.000 0.445 162 V N 0.342 120.192 119.914 -0.108 0.000 2.261 162 V HA -0.161 3.925 4.120 -0.057 0.000 0.246 162 V C -0.068 175.998 176.094 -0.046 0.000 1.047 162 V CA 2.558 64.790 62.300 -0.113 0.000 1.015 162 V CB -1.404 30.357 31.823 -0.103 0.000 0.642 162 V HN 0.353 nan 8.190 nan 0.000 0.446 163 P HA -0.134 nan 4.420 nan 0.000 0.215 163 P C 1.857 179.172 177.300 0.025 0.000 1.153 163 P CA 1.647 64.751 63.100 0.007 0.000 0.853 163 P CB -0.186 31.526 31.700 0.020 0.000 0.788 164 C N -0.657 118.679 119.300 0.060 0.000 2.413 164 C HA -0.117 4.309 4.460 -0.057 0.000 0.276 164 C C 2.892 177.964 174.990 0.138 0.000 1.236 164 C CA 1.449 60.579 59.018 0.187 0.000 1.735 164 C CB -1.792 26.066 27.740 0.197 0.000 2.031 164 C HN 0.232 nan 8.230 nan 0.000 0.474 165 A N -0.074 122.769 122.820 0.037 0.000 1.933 165 A HA -0.172 4.114 4.320 -0.057 0.000 0.218 165 A C 2.106 179.697 177.584 0.012 0.000 1.175 165 A CA 1.825 53.864 52.037 0.003 0.000 0.628 165 A CB -0.564 18.388 19.000 -0.079 0.000 0.814 165 A HN 0.637 nan 8.150 nan 0.000 0.444 166 M N -1.348 118.257 119.600 0.009 0.000 2.159 166 M HA -0.138 4.308 4.480 -0.057 0.000 0.263 166 M C 2.326 178.638 176.300 0.020 0.000 1.063 166 M CA 1.654 56.965 55.300 0.018 0.000 1.110 166 M CB -0.435 32.173 32.600 0.014 0.000 1.374 166 M HN 0.409 nan 8.290 nan 0.000 0.411 167 M N -0.131 119.479 119.600 0.018 0.000 2.132 167 M HA -0.149 4.297 4.480 -0.057 0.000 0.263 167 M C 2.054 178.367 176.300 0.021 0.000 1.065 167 M CA 1.435 56.732 55.300 -0.005 0.000 1.122 167 M CB -0.326 32.223 32.600 -0.085 0.000 1.365 167 M HN 0.258 nan 8.290 nan 0.000 0.411 168 L N -0.334 120.916 121.223 0.045 0.000 2.046 168 L HA -0.203 4.103 4.340 -0.057 0.000 0.208 168 L C 2.510 179.370 176.870 -0.017 0.000 1.077 168 L CA 1.163 55.987 54.840 -0.026 0.000 0.747 168 L CB -0.690 41.328 42.059 -0.068 0.000 0.896 168 L HN 0.281 nan 8.230 nan 0.000 0.432 169 E N 0.925 121.133 120.200 0.013 0.000 2.106 169 E HA -0.231 4.085 4.350 -0.057 0.000 0.192 169 E C 2.112 178.740 176.600 0.046 0.000 0.984 169 E CA 1.155 57.575 56.400 0.032 0.000 0.806 169 E CB -0.296 29.432 29.700 0.046 0.000 0.750 169 E HN 0.406 nan 8.360 nan 0.000 0.458 170 L N -0.239 121.012 121.223 0.048 0.000 2.017 170 L HA -0.086 4.220 4.340 -0.057 0.000 0.208 170 L C 2.313 179.242 176.870 0.099 0.000 1.073 170 L CA 1.801 56.683 54.840 0.070 0.000 0.745 170 L CB -0.543 41.554 42.059 0.064 0.000 0.894 170 L HN 0.240 nan 8.230 nan 0.000 0.432 171 A N -0.027 122.845 122.820 0.086 0.000 1.902 171 A HA -0.269 4.017 4.320 -0.057 0.000 0.217 171 A C 2.480 180.154 177.584 0.149 0.000 1.181 171 A CA 1.917 54.050 52.037 0.160 0.000 0.623 171 A CB -0.705 18.276 19.000 -0.031 0.000 0.818 171 A HN 0.544 nan 8.150 nan 0.000 0.443 172 R N -0.445 120.098 120.500 0.073 0.000 2.062 172 R HA -0.087 4.219 4.340 -0.057 0.000 0.231 172 R C 2.363 178.709 176.300 0.077 0.000 1.136 172 R CA 1.485 57.625 56.100 0.067 0.000 0.948 172 R CB -0.473 29.848 30.300 0.035 0.000 0.845 172 R HN 0.419 nan 8.270 nan 0.000 0.430 173 A N 1.011 123.874 122.820 0.072 0.000 1.940 173 A HA -0.101 4.185 4.320 -0.057 0.000 0.219 173 A C 1.973 179.601 177.584 0.074 0.000 1.176 173 A CA 1.244 53.322 52.037 0.069 0.000 0.631 173 A CB -0.319 18.721 19.000 0.067 0.000 0.814 173 A HN 0.385 nan 8.150 nan 0.000 0.446 174 L N -0.783 120.496 121.223 0.093 0.000 2.628 174 L HA 0.082 4.388 4.340 -0.057 0.000 0.229 174 L C 1.519 178.445 176.870 0.093 0.000 1.137 174 L CA 0.173 55.066 54.840 0.089 0.000 0.909 174 L CB -0.201 41.918 42.059 0.099 0.000 1.137 174 L HN 0.243 nan 8.230 nan 0.000 0.470 175 D N 1.599 122.064 120.400 0.108 0.000 2.133 175 D HA -0.280 4.326 4.640 -0.057 0.000 0.192 175 D C 2.143 178.479 176.300 0.060 0.000 1.001 175 D CA 1.615 55.682 54.000 0.111 0.000 0.844 175 D CB 0.255 41.123 40.800 0.113 0.000 0.944 175 D HN 0.187 nan 8.370 nan 0.000 0.447 176 K N -0.037 120.391 120.400 0.046 0.000 2.057 176 K HA -0.139 4.147 4.320 -0.057 0.000 0.206 176 K C 2.047 178.656 176.600 0.016 0.000 1.050 176 K CA 1.138 57.441 56.287 0.027 0.000 0.935 176 K CB 0.062 32.578 32.500 0.026 0.000 0.715 176 K HN 0.007 nan 8.250 nan 0.000 0.439 177 K N 0.413 120.827 120.400 0.023 0.000 2.148 177 K HA -0.041 4.245 4.320 -0.057 0.000 0.204 177 K C 1.957 178.556 176.600 -0.002 0.000 1.050 177 K CA 0.964 57.261 56.287 0.015 0.000 0.942 177 K CB 0.041 32.557 32.500 0.028 0.000 0.724 177 K HN 0.137 nan 8.250 nan 0.000 0.446 178 L N 0.488 121.708 121.223 -0.005 0.000 2.217 178 L HA -0.098 4.208 4.340 -0.057 0.000 0.211 178 L C 2.119 178.924 176.870 -0.108 0.000 1.107 178 L CA 0.157 54.960 54.840 -0.061 0.000 0.783 178 L CB -0.226 41.799 42.059 -0.056 0.000 0.919 178 L HN 0.162 nan 8.230 nan 0.000 0.442 179 L N 0.189 121.372 121.223 -0.066 0.000 2.131 179 L HA -0.191 4.115 4.340 -0.057 0.000 0.210 179 L C 2.677 179.508 176.870 -0.064 0.000 1.092 179 L CA 1.983 56.781 54.840 -0.069 0.000 0.759 179 L CB -0.517 41.524 42.059 -0.030 0.000 0.903 179 L HN 0.332 nan 8.230 nan 0.000 0.435 180 S N -1.642 114.030 115.700 -0.047 0.000 2.595 180 S HA -0.105 4.331 4.470 -0.057 0.000 0.235 180 S C 1.736 176.304 174.600 -0.054 0.000 0.974 180 S CA 0.880 59.057 58.200 -0.039 0.000 0.942 180 S CB -0.767 62.419 63.200 -0.023 0.000 0.766 180 S HN 0.536 nan 8.310 nan 0.000 0.536 181 L N 0.182 121.357 121.223 -0.081 0.000 2.509 181 L HA 0.267 4.573 4.340 -0.057 0.000 0.222 181 L C 1.505 178.315 176.870 -0.099 0.000 1.123 181 L CA 0.066 54.849 54.840 -0.094 0.000 0.856 181 L CB -0.142 41.840 42.059 -0.129 0.000 0.985 181 L HN 0.289 nan 8.230 nan 0.000 0.456 190 D N 2.395 122.738 120.400 -0.095 0.000 2.688 190 D HA 0.284 4.890 4.640 -0.057 0.000 0.228 190 D C -0.829 175.357 176.300 -0.189 0.000 1.116 190 D CA 0.043 53.955 54.000 -0.147 0.000 1.023 190 D CB -0.062 40.629 40.800 -0.181 0.000 1.100 190 D HN 0.192 nan 8.370 nan 0.000 0.487 191 L N 0.980 122.087 121.223 -0.193 0.000 2.410 191 L HA 0.602 4.908 4.340 -0.057 0.000 0.270 191 L C -0.720 175.995 176.870 -0.258 0.000 0.983 191 L CA -0.219 54.479 54.840 -0.238 0.000 0.822 191 L CB 1.885 43.829 42.059 -0.191 0.000 1.285 191 L HN 0.030 nan 8.230 nan 0.000 0.409 192 S N 3.192 118.650 115.700 -0.403 0.000 2.998 192 S HA 0.795 5.231 4.470 -0.057 0.000 0.323 192 S C -1.691 172.856 174.600 -0.087 0.000 1.141 192 S CA -0.500 57.544 58.200 -0.259 0.000 0.873 192 S CB 1.036 64.088 63.200 -0.247 0.000 1.315 192 S HN 0.705 nan 8.310 nan 0.000 0.637 193 L N 2.013 123.272 121.223 0.059 0.000 2.346 193 L HA 0.710 5.016 4.340 -0.057 0.000 0.274 193 L C -0.768 176.248 176.870 0.243 0.000 1.007 193 L CA -0.038 54.880 54.840 0.130 0.000 0.818 193 L CB 1.732 43.841 42.059 0.083 0.000 1.284 193 L HN 0.763 nan 8.230 nan 0.000 0.424 194 Q N 3.630 123.540 119.800 0.183 0.000 2.359 194 Q HA 0.676 4.982 4.340 -0.057 0.000 0.274 194 Q C -2.159 173.864 176.000 0.038 0.000 1.074 194 Q CA -0.707 55.171 55.803 0.124 0.000 0.810 194 Q CB 2.035 30.718 28.738 -0.091 0.000 1.342 194 Q HN 0.740 nan 8.270 nan 0.000 0.427 195 L N 4.222 125.443 121.223 -0.003 0.000 2.365 195 L HA 0.632 4.938 4.340 -0.057 0.000 0.273 195 L C -0.762 175.905 176.870 -0.338 0.000 1.000 195 L CA -0.818 53.875 54.840 -0.245 0.000 0.819 195 L CB 1.900 43.769 42.059 -0.316 0.000 1.284 195 L HN 0.601 nan 8.230 nan 0.000 0.418 196 I N 2.353 122.597 120.570 -0.545 0.000 2.465 196 I HA 0.384 4.520 4.170 -0.057 0.000 0.291 196 I C -1.156 174.510 176.117 -0.752 0.000 1.014 196 I CA -0.298 60.664 61.300 -0.564 0.000 1.093 196 I CB 2.014 39.580 38.000 -0.723 0.000 1.267 196 I HN 0.354 nan 8.210 nan 0.000 0.431 197 F N 5.744 125.528 119.950 -0.277 0.000 2.347 197 F HA 0.463 4.956 4.527 -0.056 0.000 0.366 197 F C -0.197 175.701 175.800 0.163 0.000 1.107 197 F CA -0.577 57.404 58.000 -0.032 0.000 1.058 197 F CB 0.744 39.722 39.000 -0.036 0.000 1.236 197 F HN 0.171 nan 8.300 nan 0.000 0.456 198 F N 1.545 121.773 119.950 0.463 0.000 2.389 198 F HA 0.251 4.744 4.527 -0.057 0.000 0.337 198 F C 0.642 176.653 175.800 0.351 0.000 1.112 198 F CA -0.350 57.900 58.000 0.416 0.000 1.192 198 F CB 0.501 39.689 39.000 0.314 0.000 1.185 198 F HN 0.351 nan 8.300 nan 0.000 0.552 199 D N 0.247 120.947 120.400 0.500 0.000 2.326 199 D HA 0.390 4.997 4.640 -0.057 0.000 0.251 199 D C 0.689 177.180 176.300 0.317 0.000 1.023 199 D CA 0.146 54.241 54.000 0.158 0.000 0.966 199 D CB 1.574 42.535 40.800 0.269 0.000 1.156 199 D HN 0.736 nan 8.370 nan 0.000 0.494 200 G N 2.021 110.981 108.800 0.268 0.000 2.305 200 G HA2 -0.240 3.686 3.960 -0.057 0.000 0.287 200 G HA3 -0.240 3.686 3.960 -0.057 0.000 0.287 200 G C 0.996 176.014 174.900 0.195 0.000 1.036 200 G CA 0.596 45.893 45.100 0.329 0.000 0.887 200 G HN 0.475 nan 8.290 nan 0.000 0.505 201 L N -0.454 120.805 121.223 0.059 0.000 2.056 201 L HA 0.133 4.439 4.340 -0.057 0.000 0.207 201 L C 1.134 177.940 176.870 -0.106 0.000 1.078 201 L CA 1.826 56.622 54.840 -0.073 0.000 0.749 201 L CB -0.627 41.259 42.059 -0.288 0.000 0.901 201 L HN 0.392 nan 8.230 nan 0.000 0.433 202 E N 1.294 121.443 120.200 -0.085 0.000 2.383 202 E HA 0.233 4.549 4.350 -0.057 0.000 0.264 202 E C 0.042 176.563 176.600 -0.131 0.000 1.050 202 E CA 0.168 56.543 56.400 -0.043 0.000 0.896 202 E CB 0.816 30.467 29.700 -0.081 0.000 0.982 202 E HN 0.334 nan 8.360 nan 0.000 0.424 203 A N 2.193 124.958 122.820 -0.093 0.000 2.407 203 A HA 0.185 4.471 4.320 -0.057 0.000 0.248 203 A C 0.454 178.003 177.584 -0.059 0.000 1.082 203 A CA -0.222 51.781 52.037 -0.057 0.000 0.785 203 A CB 0.019 19.034 19.000 0.025 0.000 1.020 203 A HN 0.634 nan 8.150 nan 0.000 0.489 204 F N 0.708 120.728 119.950 0.116 0.000 2.293 204 F HA 0.019 4.512 4.527 -0.056 0.000 0.297 204 F C 1.412 177.252 175.800 0.067 0.000 1.089 204 F CA 1.153 59.220 58.000 0.111 0.000 1.377 204 F CB -0.051 39.082 39.000 0.222 0.000 1.051 204 F HN 0.422 nan 8.300 nan 0.000 0.511 205 L N -2.195 119.142 121.223 0.192 0.000 2.613 205 L HA 0.221 4.527 4.340 -0.057 0.000 0.200 205 L C 0.158 177.011 176.870 -0.028 0.000 1.467 205 L CA -0.586 54.297 54.840 0.070 0.000 2.933 205 L CB -0.337 41.772 42.059 0.084 0.000 2.750 205 L HN -0.175 nan 8.230 nan 0.000 0.990 206 H N -0.817 118.309 119.070 0.094 0.000 2.573 206 H HA 0.121 4.643 4.556 -0.057 0.000 0.351 206 H C -1.055 174.405 175.328 0.220 0.000 1.163 206 H CA -0.971 55.167 56.048 0.150 0.000 1.205 206 H CB 1.591 31.440 29.762 0.145 0.000 1.605 206 H HN 0.261 nan 8.280 nan 0.000 0.525 207 W N 3.384 124.856 121.300 0.288 0.000 2.343 207 W HA 0.075 4.703 4.660 -0.053 0.000 0.337 207 W C -0.379 176.209 176.519 0.115 0.000 1.320 207 W CA 0.842 58.294 57.345 0.177 0.000 1.290 207 W CB 0.274 29.862 29.460 0.213 0.000 1.206 207 W HN 0.535 nan 8.180 nan 0.000 0.565 208 S N 4.686 120.384 115.700 -0.004 0.000 2.596 208 S HA 0.442 4.878 4.470 -0.057 0.000 0.270 208 S C -2.242 172.261 174.600 -0.161 0.000 1.155 208 S CA -1.340 56.878 58.200 0.031 0.000 0.827 208 S CB 2.495 65.713 63.200 0.030 0.000 1.130 208 S HN 0.172 nan 8.310 nan 0.000 0.467 209 P HA -0.116 nan 4.420 nan 0.000 0.217 209 P C 0.850 178.021 177.300 -0.214 0.000 1.151 209 P CA 1.582 64.614 63.100 -0.113 0.000 0.849 209 P CB 0.016 31.689 31.700 -0.045 0.000 0.787 210 Q N -1.866 117.825 119.800 -0.181 0.000 2.402 210 Q HA 0.055 4.361 4.340 -0.057 0.000 0.206 210 Q C 0.354 176.176 176.000 -0.296 0.000 0.919 210 Q CA 0.648 56.331 55.803 -0.198 0.000 0.923 210 Q CB -0.213 28.474 28.738 -0.086 0.000 1.048 210 Q HN 0.160 nan 8.270 nan 0.000 0.515 211 D N 0.737 120.954 120.400 -0.304 0.000 2.434 211 D HA 0.370 4.976 4.640 -0.057 0.000 0.275 211 D C -1.141 174.835 176.300 -0.540 0.000 1.172 211 D CA -0.263 53.584 54.000 -0.255 0.000 0.916 211 D CB 0.024 40.830 40.800 0.011 0.000 1.041 211 D HN 0.086 nan 8.370 nan 0.000 0.501 212 S N 1.064 116.203 115.700 -0.936 0.000 2.719 212 S HA 0.146 4.582 4.470 -0.057 0.000 0.272 212 S C -0.229 173.822 174.600 -0.915 0.000 0.964 212 S CA -0.855 56.721 58.200 -1.040 0.000 0.944 212 S CB -0.256 61.763 63.200 -1.969 0.000 1.199 212 S HN 0.437 nan 8.310 nan 0.000 0.461 213 L N 0.164 121.025 121.223 -0.605 0.000 3.737 213 L HA -0.281 4.025 4.340 -0.057 0.000 0.418 213 L C 0.906 177.579 176.870 -0.328 0.000 1.216 213 L CA 0.791 55.411 54.840 -0.366 0.000 0.915 213 L CB -2.410 39.451 42.059 -0.330 0.000 1.834 213 L HN 0.819 nan 8.230 nan 0.000 0.943 214 Y N 0.406 120.568 120.300 -0.230 0.000 2.114 214 Y HA -0.152 4.364 4.550 -0.056 0.000 0.284 214 Y C 2.487 178.350 175.900 -0.061 0.000 1.143 214 Y CA 2.060 60.006 58.100 -0.256 0.000 1.135 214 Y CB -0.470 37.574 38.460 -0.694 0.000 0.980 214 Y HN 0.356 nan 8.280 nan 0.000 0.499 215 G N -0.748 108.223 108.800 0.284 0.000 2.418 215 G HA2 -0.259 3.667 3.960 -0.057 0.000 0.217 215 G HA3 -0.259 3.667 3.960 -0.057 0.000 0.217 215 G C 1.797 176.854 174.900 0.263 0.000 1.158 215 G CA 1.345 46.714 45.100 0.448 0.000 0.771 215 G HN 0.484 nan 8.290 nan 0.000 0.545 216 S N 0.376 116.052 115.700 -0.041 0.000 2.395 216 S HA 0.033 4.469 4.470 -0.057 0.000 0.225 216 S C 2.205 176.661 174.600 -0.239 0.000 1.027 216 S CA 0.673 58.748 58.200 -0.208 0.000 0.965 216 S CB -0.250 62.565 63.200 -0.642 0.000 0.812 216 S HN 0.386 nan 8.310 nan 0.000 0.482 217 R N 0.321 120.671 120.500 -0.251 0.000 2.096 217 R HA -0.103 4.203 4.340 -0.057 0.000 0.235 217 R C 2.467 178.594 176.300 -0.288 0.000 1.127 217 R CA 1.714 57.641 56.100 -0.288 0.000 0.968 217 R CB -0.526 29.621 30.300 -0.255 0.000 0.861 217 R HN 0.672 nan 8.270 nan 0.000 0.440 218 H N 0.402 119.234 119.070 -0.398 0.000 2.357 218 H HA -0.079 4.443 4.556 -0.057 0.000 0.301 218 H C 1.850 176.960 175.328 -0.364 0.000 1.082 218 H CA 1.364 57.087 56.048 -0.541 0.000 1.342 218 H CB -0.039 28.962 29.762 -1.269 0.000 1.389 218 H HN 0.055 nan 8.280 nan 0.000 0.511 219 L N 0.358 121.451 121.223 -0.218 0.000 2.109 219 L HA 0.090 4.396 4.340 -0.057 0.000 0.207 219 L C 2.431 179.197 176.870 -0.173 0.000 1.086 219 L CA 1.768 56.560 54.840 -0.080 0.000 0.760 219 L CB -1.205 41.068 42.059 0.358 0.000 0.910 219 L HN 0.415 nan 8.230 nan 0.000 0.437 220 A N -0.499 122.066 122.820 -0.425 0.000 1.902 220 A HA -0.114 4.172 4.320 -0.057 0.000 0.217 220 A C 2.435 179.753 177.584 -0.443 0.000 1.181 220 A CA 1.803 53.369 52.037 -0.785 0.000 0.623 220 A CB -1.098 17.090 19.000 -1.354 0.000 0.818 220 A HN 0.533 nan 8.150 nan 0.000 0.443 221 A N -0.371 122.208 122.820 -0.402 0.000 1.930 221 A HA -0.120 4.166 4.320 -0.057 0.000 0.217 221 A C 2.121 179.538 177.584 -0.278 0.000 1.175 221 A CA 1.925 53.777 52.037 -0.309 0.000 0.627 221 A CB -0.408 18.419 19.000 -0.289 0.000 0.815 221 A HN 0.562 nan 8.150 nan 0.000 0.443 222 K N -0.805 119.381 120.400 -0.355 0.000 2.057 222 K HA -0.059 4.227 4.320 -0.057 0.000 0.206 222 K C 2.039 178.543 176.600 -0.160 0.000 1.050 222 K CA 1.634 57.751 56.287 -0.284 0.000 0.935 222 K CB -0.244 32.024 32.500 -0.387 0.000 0.715 222 K HN 0.467 nan 8.250 nan 0.000 0.439 223 M N 0.041 119.562 119.600 -0.133 0.000 2.229 223 M HA -0.080 4.366 4.480 -0.057 0.000 0.264 223 M C 2.187 178.431 176.300 -0.092 0.000 1.063 223 M CA 1.389 56.649 55.300 -0.067 0.000 1.114 223 M CB -0.080 32.534 32.600 0.023 0.000 1.387 223 M HN 0.277 nan 8.290 nan 0.000 0.420 224 A N -0.109 122.631 122.820 -0.133 0.000 2.067 224 A HA -0.086 4.200 4.320 -0.057 0.000 0.219 224 A C 1.966 179.478 177.584 -0.120 0.000 1.158 224 A CA 1.724 53.671 52.037 -0.149 0.000 0.661 224 A CB -0.530 18.375 19.000 -0.159 0.000 0.801 224 A HN 0.553 nan 8.150 nan 0.000 0.452 225 S N -1.608 114.032 115.700 -0.100 0.000 2.601 225 S HA 0.249 4.685 4.470 -0.057 0.000 0.244 225 S C 0.044 174.622 174.600 -0.037 0.000 1.001 225 S CA -0.152 58.008 58.200 -0.066 0.000 0.984 225 S CB -0.114 63.045 63.200 -0.069 0.000 0.842 225 S HN 0.143 nan 8.310 nan 0.000 0.474 226 T N 4.939 119.475 114.554 -0.030 0.000 2.788 226 T HA 0.474 4.790 4.350 -0.057 0.000 0.296 226 T C -2.945 171.790 174.700 0.057 0.000 1.009 226 T CA -1.511 60.595 62.100 0.010 0.000 0.949 226 T CB 1.380 70.252 68.868 0.006 0.000 0.946 226 T HN 0.089 nan 8.240 nan 0.000 0.453 227 P HA 0.203 nan 4.420 nan 0.000 0.265 227 P C -0.756 176.664 177.300 0.199 0.000 1.193 227 P CA 0.055 63.228 63.100 0.122 0.000 0.765 227 P CB 0.322 32.075 31.700 0.089 0.000 0.823 228 H N 2.599 121.748 119.070 0.133 0.000 3.026 228 H HA 0.389 4.911 4.556 -0.056 0.000 0.352 228 H C -2.811 172.661 175.328 0.241 0.000 1.090 228 H CA -1.953 54.182 56.048 0.145 0.000 1.268 228 H CB 1.608 31.462 29.762 0.152 0.000 1.816 228 H HN 0.205 nan 8.280 nan 0.000 0.518 229 P HA 0.177 nan 4.420 nan 0.000 0.274 229 P C -2.611 174.579 177.300 -0.184 0.000 1.256 229 P CA -1.522 61.163 63.100 -0.692 0.000 0.795 229 P CB -0.118 31.227 31.700 -0.592 0.000 1.038 230 P HA -0.035 nan 4.420 nan 0.000 0.263 230 P C 1.085 178.376 177.300 -0.015 0.000 1.168 230 P CA 1.871 64.965 63.100 -0.010 0.000 0.759 230 P CB -0.439 31.260 31.700 -0.003 0.000 0.782 231 G N 1.587 110.395 108.800 0.013 0.000 2.225 231 G HA2 -0.213 3.713 3.960 -0.057 0.000 0.254 231 G HA3 -0.213 3.713 3.960 -0.057 0.000 0.254 231 G C 0.498 175.416 174.900 0.030 0.000 0.988 231 G CA 0.001 45.110 45.100 0.015 0.000 0.625 231 G HN 0.860 nan 8.290 nan 0.000 0.527 232 A N -0.063 122.783 122.820 0.044 0.000 2.520 232 A HA 0.627 4.913 4.320 -0.057 0.000 0.235 232 A C 1.353 178.988 177.584 0.085 0.000 1.065 232 A CA 1.252 53.340 52.037 0.085 0.000 0.764 232 A CB 0.168 19.254 19.000 0.144 0.000 1.002 232 A HN 0.510 nan 8.150 nan 0.000 0.502 233 R N 1.419 121.973 120.500 0.089 0.000 2.090 233 R HA 0.088 4.394 4.340 -0.057 0.000 0.219 233 R C 1.371 177.718 176.300 0.079 0.000 1.100 233 R CA 1.080 57.223 56.100 0.071 0.000 0.991 233 R CB 0.274 30.609 30.300 0.058 0.000 0.893 233 R HN 0.791 nan 8.270 nan 0.000 0.443 234 G N 0.421 109.282 108.800 0.102 0.000 4.213 234 G HA2 0.038 3.964 3.960 -0.057 0.000 0.274 234 G HA3 0.038 3.964 3.960 -0.057 0.000 0.274 234 G C -0.231 174.774 174.900 0.174 0.000 1.033 234 G CA -0.177 44.985 45.100 0.105 0.000 0.822 234 G HN 0.229 nan 8.290 nan 0.000 0.432 235 T N -0.895 113.807 114.554 0.247 0.000 2.856 235 T HA 0.708 5.024 4.350 -0.057 0.000 0.283 235 T C 0.159 175.063 174.700 0.341 0.000 1.008 235 T CA -0.199 62.181 62.100 0.466 0.000 0.997 235 T CB 2.128 71.250 68.868 0.422 0.000 0.992 235 T HN 0.403 nan 8.240 nan 0.000 0.454 236 S N 1.835 117.584 115.700 0.081 0.000 2.767 236 S HA 0.337 4.773 4.470 -0.057 0.000 0.300 236 S C 1.111 175.746 174.600 0.059 0.000 1.123 236 S CA -0.932 57.230 58.200 -0.063 0.000 0.992 236 S CB 1.303 64.308 63.200 -0.324 0.000 1.138 236 S HN 0.762 nan 8.310 nan 0.000 0.550 237 Q N -0.293 119.529 119.800 0.036 0.000 2.226 237 Q HA 0.002 4.308 4.340 -0.057 0.000 0.204 237 Q C 1.805 177.798 176.000 -0.012 0.000 0.975 237 Q CA 1.200 56.979 55.803 -0.041 0.000 0.866 237 Q CB -0.525 28.142 28.738 -0.118 0.000 0.915 237 Q HN 0.632 nan 8.270 nan 0.000 0.440 238 L N -0.551 120.634 121.223 -0.064 0.000 2.141 238 L HA -0.188 4.118 4.340 -0.057 0.000 0.209 238 L C 1.859 178.762 176.870 0.055 0.000 1.094 238 L CA 1.347 56.180 54.840 -0.011 0.000 0.763 238 L CB -0.544 41.476 42.059 -0.066 0.000 0.908 238 L HN 0.405 nan 8.230 nan 0.000 0.437 239 H N -1.012 118.119 119.070 0.102 0.000 2.457 239 H HA -0.072 4.450 4.556 -0.057 0.000 0.294 239 H C 2.197 177.624 175.328 0.166 0.000 1.064 239 H CA 0.590 56.660 56.048 0.036 0.000 1.330 239 H CB -0.008 29.697 29.762 -0.095 0.000 1.395 239 H HN 0.368 nan 8.280 nan 0.000 0.541 240 G N 0.288 109.370 108.800 0.470 0.000 2.650 240 G HA2 -0.062 3.864 3.960 -0.057 0.000 0.214 240 G HA3 -0.062 3.864 3.960 -0.057 0.000 0.214 240 G C 0.545 175.629 174.900 0.308 0.000 1.136 240 G CA -0.166 45.282 45.100 0.580 0.000 0.789 240 G HN 0.207 nan 8.290 nan 0.000 0.536 241 M N 1.481 121.191 119.600 0.184 0.000 2.264 241 M HA 0.183 4.629 4.480 -0.057 0.000 0.340 241 M C 0.421 176.774 176.300 0.088 0.000 1.420 241 M CA -0.297 55.060 55.300 0.094 0.000 1.254 241 M CB 1.171 33.795 32.600 0.041 0.000 1.575 241 M HN -0.075 nan 8.290 nan 0.000 0.452 242 D N 2.073 122.514 120.400 0.068 0.000 2.117 242 D HA 0.007 4.613 4.640 -0.057 0.000 0.197 242 D C -0.208 176.103 176.300 0.018 0.000 0.987 242 D CA 1.396 55.436 54.000 0.067 0.000 0.829 242 D CB 0.350 41.172 40.800 0.037 0.000 0.961 242 D HN 0.389 nan 8.370 nan 0.000 0.460 243 L N -0.782 120.383 121.223 -0.097 0.000 2.592 243 L HA 0.361 4.667 4.340 -0.057 0.000 0.258 243 L C -2.230 174.545 176.870 -0.158 0.000 0.926 243 L CA -0.860 53.908 54.840 -0.120 0.000 0.885 243 L CB 1.648 43.556 42.059 -0.252 0.000 1.380 243 L HN -0.166 nan 8.230 nan 0.000 0.415 244 L N 5.602 126.758 121.223 -0.113 0.000 2.276 244 L HA 0.676 4.983 4.340 -0.057 0.000 0.286 244 L C -1.191 175.615 176.870 -0.105 0.000 1.024 244 L CA -0.221 54.531 54.840 -0.147 0.000 0.826 244 L CB 1.468 43.422 42.059 -0.175 0.000 1.211 244 L HN 0.393 nan 8.230 nan 0.000 0.422 245 V N 6.598 126.432 119.914 -0.134 0.000 2.304 245 V HA 0.303 4.389 4.120 -0.057 0.000 0.269 245 V C -0.171 175.879 176.094 -0.073 0.000 1.036 245 V CA -0.496 61.732 62.300 -0.119 0.000 0.840 245 V CB 1.020 32.722 31.823 -0.202 0.000 1.036 245 V HN 0.622 nan 8.190 nan 0.000 0.466 246 L N 7.087 128.311 121.223 0.002 0.000 2.265 246 L HA 0.600 4.906 4.340 -0.057 0.000 0.289 246 L C -0.666 176.286 176.870 0.137 0.000 1.033 246 L CA -0.039 54.845 54.840 0.073 0.000 0.814 246 L CB 1.118 43.220 42.059 0.072 0.000 1.203 246 L HN 0.409 nan 8.230 nan 0.000 0.423 247 L N 5.350 126.630 121.223 0.095 0.000 2.289 247 L HA 0.628 4.934 4.340 -0.057 0.000 0.285 247 L C -0.420 176.544 176.870 0.156 0.000 1.049 247 L CA 0.112 55.008 54.840 0.094 0.000 0.804 247 L CB 1.249 43.324 42.059 0.027 0.000 1.195 247 L HN 0.609 nan 8.230 nan 0.000 0.428 248 D N 2.572 123.075 120.400 0.171 0.000 2.803 248 D HA 0.410 5.016 4.640 -0.057 0.000 0.218 248 D C -0.220 176.144 176.300 0.105 0.000 1.245 248 D CA -0.439 53.665 54.000 0.173 0.000 0.821 248 D CB 1.516 42.459 40.800 0.239 0.000 1.626 248 D HN 0.398 nan 8.370 nan 0.000 0.487 249 L N 1.904 123.178 121.223 0.086 0.000 3.634 249 L HA -0.227 4.079 4.340 -0.057 0.000 0.423 249 L C -0.292 176.605 176.870 0.046 0.000 1.253 249 L CA 0.529 55.392 54.840 0.038 0.000 0.885 249 L CB -1.743 40.247 42.059 -0.116 0.000 1.789 249 L HN 0.410 nan 8.230 nan 0.000 0.904 250 I N -0.483 120.130 120.570 0.073 0.000 2.437 250 I HA 0.588 4.724 4.170 -0.057 0.000 0.298 250 I C 1.274 177.414 176.117 0.038 0.000 0.984 250 I CA 0.634 61.982 61.300 0.080 0.000 1.214 250 I CB 1.631 39.705 38.000 0.123 0.000 1.365 250 I HN 0.288 nan 8.210 nan 0.000 0.469 251 G N 3.636 112.453 108.800 0.028 0.000 2.551 251 G HA2 -0.066 3.860 3.960 -0.057 0.000 0.186 251 G HA3 -0.066 3.860 3.960 -0.057 0.000 0.186 251 G C 0.149 175.079 174.900 0.049 0.000 1.002 251 G CA -0.031 45.092 45.100 0.038 0.000 0.723 251 G HN 0.857 nan 8.290 nan 0.000 0.481 252 A N 0.733 123.570 122.820 0.027 0.000 2.272 252 A HA 0.837 5.123 4.320 -0.057 0.000 0.275 252 A C -2.249 175.346 177.584 0.017 0.000 1.096 252 A CA -0.973 51.084 52.037 0.034 0.000 0.822 252 A CB 0.287 19.306 19.000 0.033 0.000 1.088 252 A HN 0.143 nan 8.150 nan 0.000 0.495 253 P HA 0.216 nan 4.420 nan 0.000 0.277 253 P C -0.759 176.556 177.300 0.026 0.000 1.240 253 P CA -0.329 62.797 63.100 0.043 0.000 0.798 253 P CB 0.266 31.997 31.700 0.050 0.000 0.979 254 N N -1.444 117.298 118.700 0.070 0.000 2.705 254 N HA -0.116 4.590 4.740 -0.057 0.000 0.255 254 N C -2.005 173.504 175.510 -0.001 0.000 1.008 254 N CA 0.441 53.537 53.050 0.077 0.000 0.742 254 N CB -1.672 36.836 38.487 0.035 0.000 0.906 254 N HN 0.446 nan 8.380 nan 0.000 0.541 255 P HA 0.164 nan 4.420 nan 0.000 0.274 255 P C -0.157 176.962 177.300 -0.302 0.000 1.231 255 P CA 0.169 63.075 63.100 -0.323 0.000 0.790 255 P CB 0.927 32.273 31.700 -0.591 0.000 0.951 256 T N -0.777 113.553 114.554 -0.375 0.000 2.890 256 T HA 0.535 4.851 4.350 -0.057 0.000 0.295 256 T C -0.610 173.940 174.700 -0.250 0.000 0.993 256 T CA -0.598 61.408 62.100 -0.156 0.000 0.979 256 T CB -0.128 68.764 68.868 0.041 0.000 0.967 256 T HN 0.064 nan 8.240 nan 0.000 0.441 257 F N 5.154 125.100 119.950 -0.007 0.000 2.391 257 F HA 0.471 4.965 4.527 -0.056 0.000 0.359 257 F C -1.866 173.914 175.800 -0.034 0.000 1.122 257 F CA -2.322 55.680 58.000 0.004 0.000 1.120 257 F CB 1.354 40.372 39.000 0.030 0.000 1.142 257 F HN 0.373 nan 8.300 nan 0.000 0.483 258 P HA 0.079 nan 4.420 nan 0.000 0.281 258 P C -0.760 175.875 177.300 -1.108 0.000 1.264 258 P CA -0.613 61.782 63.100 -1.175 0.000 0.824 258 P CB 0.990 31.696 31.700 -1.657 0.000 1.092 259 N N 0.984 118.846 118.700 -1.397 0.000 2.719 259 N HA 0.123 4.829 4.740 -0.057 0.000 0.243 259 N C 0.523 175.590 175.510 -0.740 0.000 1.104 259 N CA -0.251 51.978 53.050 -1.368 0.000 0.981 259 N CB -0.970 36.618 38.487 -1.498 0.000 1.290 259 N HN 0.191 nan 8.380 nan 0.000 0.513 260 F N 1.459 121.088 119.950 -0.534 0.000 2.146 260 F HA 0.077 4.575 4.527 -0.048 0.000 0.298 260 F C 0.404 175.753 175.800 -0.751 0.000 1.096 260 F CA 0.831 58.394 58.000 -0.729 0.000 1.275 260 F CB 0.025 38.289 39.000 -1.225 0.000 1.008 260 F HN 0.262 nan 8.300 nan 0.000 0.480 261 F N -0.076 119.999 119.950 0.209 0.000 2.507 261 F HA 0.353 4.850 4.527 -0.051 0.000 0.325 261 F C -1.563 174.303 175.800 0.110 0.000 1.116 261 F CA -3.135 54.961 58.000 0.161 0.000 0.930 261 F CB 0.764 39.871 39.000 0.179 0.000 1.146 261 F HN -0.359 nan 8.300 nan 0.000 0.447 262 P HA -0.162 nan 4.420 nan 0.000 0.220 262 P C 0.688 178.092 177.300 0.174 0.000 1.148 262 P CA 1.429 64.627 63.100 0.165 0.000 0.803 262 P CB 0.126 31.899 31.700 0.123 0.000 0.782 263 N N 0.177 119.002 118.700 0.208 0.000 2.461 263 N HA -0.050 4.656 4.740 -0.057 0.000 0.188 263 N C 0.877 176.531 175.510 0.239 0.000 1.134 263 N CA 0.739 53.893 53.050 0.173 0.000 0.878 263 N CB -0.872 37.690 38.487 0.125 0.000 0.972 263 N HN 0.169 nan 8.380 nan 0.000 0.456 264 S N -3.078 112.809 115.700 0.310 0.000 2.780 264 S HA 0.532 4.968 4.470 -0.057 0.000 0.248 264 S C 1.459 176.282 174.600 0.371 0.000 1.036 264 S CA -0.108 58.340 58.200 0.413 0.000 1.061 264 S CB 0.099 63.569 63.200 0.450 0.000 1.037 264 S HN 0.314 nan 8.310 nan 0.000 0.584 265 A N 3.693 126.661 122.820 0.247 0.000 1.978 265 A HA -0.144 4.142 4.320 -0.057 0.000 0.220 265 A C 2.326 180.019 177.584 0.182 0.000 1.170 265 A CA 1.542 53.697 52.037 0.197 0.000 0.636 265 A CB -0.741 18.318 19.000 0.098 0.000 0.810 265 A HN 0.748 nan 8.150 nan 0.000 0.448 266 R N -1.797 118.732 120.500 0.049 0.000 2.148 266 R HA -0.143 4.163 4.340 -0.057 0.000 0.227 266 R C 1.811 178.033 176.300 -0.130 0.000 1.103 266 R CA 1.410 57.438 56.100 -0.120 0.000 0.983 266 R CB -0.571 29.538 30.300 -0.318 0.000 0.874 266 R HN 0.645 nan 8.270 nan 0.000 0.451 267 W N 0.244 121.708 121.300 0.273 0.000 2.476 267 W HA 0.075 4.700 4.660 -0.057 0.000 0.281 267 W C 1.958 178.637 176.519 0.267 0.000 1.230 267 W CA -0.231 57.330 57.345 0.359 0.000 1.287 267 W CB -0.257 29.479 29.460 0.459 0.000 1.108 267 W HN -0.014 nan 8.180 nan 0.000 0.567 268 F N 1.907 122.021 119.950 0.272 0.000 2.134 268 F HA -0.222 4.270 4.527 -0.058 0.000 0.299 268 F C 2.063 177.909 175.800 0.077 0.000 1.097 268 F CA 2.053 60.123 58.000 0.117 0.000 1.264 268 F CB -0.348 38.725 39.000 0.121 0.000 1.001 268 F HN -0.144 nan 8.300 nan 0.000 0.479 269 E N -0.350 120.022 120.200 0.287 0.000 2.153 269 E HA -0.204 4.112 4.350 -0.057 0.000 0.194 269 E C 2.223 178.855 176.600 0.053 0.000 0.988 269 E CA 0.690 57.181 56.400 0.153 0.000 0.811 269 E CB -0.047 29.724 29.700 0.120 0.000 0.746 269 E HN 0.232 nan 8.360 nan 0.000 0.466 270 R N 0.375 120.946 120.500 0.118 0.000 2.075 270 R HA -0.059 4.247 4.340 -0.057 0.000 0.232 270 R C 2.380 178.734 176.300 0.090 0.000 1.126 270 R CA 0.781 56.980 56.100 0.165 0.000 0.963 270 R CB -0.739 29.794 30.300 0.388 0.000 0.858 270 R HN 0.268 nan 8.270 nan 0.000 0.435 271 L N 1.001 122.182 121.223 -0.069 0.000 2.042 271 L HA -0.238 4.068 4.340 -0.057 0.000 0.210 271 L C 2.610 179.239 176.870 -0.402 0.000 1.076 271 L CA 1.514 56.072 54.840 -0.470 0.000 0.749 271 L CB -0.436 40.843 42.059 -1.301 0.000 0.893 271 L HN 0.253 nan 8.230 nan 0.000 0.432 272 Q N -0.497 119.119 119.800 -0.307 0.000 2.050 272 Q HA -0.205 4.101 4.340 -0.057 0.000 0.202 272 Q C 2.446 178.482 176.000 0.061 0.000 0.980 272 Q CA 1.626 57.405 55.803 -0.040 0.000 0.840 272 Q CB -0.274 28.485 28.738 0.035 0.000 0.898 272 Q HN 0.579 nan 8.270 nan 0.000 0.424 273 A N 0.935 123.778 122.820 0.038 0.000 1.902 273 A HA -0.167 4.119 4.320 -0.057 0.000 0.217 273 A C 2.043 179.696 177.584 0.114 0.000 1.181 273 A CA 1.108 53.188 52.037 0.072 0.000 0.623 273 A CB -0.606 18.418 19.000 0.040 0.000 0.818 273 A HN 0.288 nan 8.150 nan 0.000 0.443 274 I N -0.615 120.005 120.570 0.083 0.000 2.179 274 I HA -0.263 3.873 4.170 -0.057 0.000 0.242 274 I C 2.593 178.775 176.117 0.110 0.000 1.088 274 I CA 1.824 63.179 61.300 0.092 0.000 1.357 274 I CB -0.348 37.704 38.000 0.087 0.000 1.051 274 I HN 0.569 nan 8.210 nan 0.000 0.409 275 E N 0.513 120.787 120.200 0.123 0.000 2.085 275 E HA -0.343 3.973 4.350 -0.057 0.000 0.194 275 E C 2.153 178.844 176.600 0.152 0.000 0.994 275 E CA 1.759 58.255 56.400 0.160 0.000 0.801 275 E CB -0.139 29.738 29.700 0.294 0.000 0.743 275 E HN 0.564 nan 8.360 nan 0.000 0.453 276 H N -0.095 119.034 119.070 0.099 0.000 2.321 276 H HA -0.112 4.409 4.556 -0.058 0.000 0.300 276 H C 2.051 177.451 175.328 0.119 0.000 1.087 276 H CA 2.063 58.172 56.048 0.102 0.000 1.319 276 H CB 0.078 29.883 29.762 0.073 0.000 1.379 276 H HN 0.145 nan 8.280 nan 0.000 0.501 277 E N 0.224 120.546 120.200 0.204 0.000 2.107 277 E HA -0.080 4.236 4.350 -0.057 0.000 0.191 277 E C 2.227 178.862 176.600 0.058 0.000 0.982 277 E CA 0.975 57.453 56.400 0.130 0.000 0.809 277 E CB -0.266 29.509 29.700 0.125 0.000 0.756 277 E HN 0.573 nan 8.360 nan 0.000 0.459 278 L N 0.214 121.469 121.223 0.054 0.000 2.083 278 L HA -0.194 4.113 4.340 -0.057 0.000 0.209 278 L C 2.723 179.582 176.870 -0.018 0.000 1.083 278 L CA 1.536 56.386 54.840 0.017 0.000 0.752 278 L CB -0.690 41.380 42.059 0.018 0.000 0.899 278 L HN 0.390 nan 8.230 nan 0.000 0.433 279 H N 0.578 119.578 119.070 -0.117 0.000 2.293 279 H HA -0.160 4.364 4.556 -0.053 0.000 0.300 279 H C 1.995 177.265 175.328 -0.096 0.000 1.082 279 H CA 1.644 57.618 56.048 -0.123 0.000 1.308 279 H CB 0.289 29.994 29.762 -0.096 0.000 1.375 279 H HN 0.266 nan 8.280 nan 0.000 0.495 280 E N 0.895 121.085 120.200 -0.016 0.000 2.160 280 E HA -0.125 4.191 4.350 -0.057 0.000 0.195 280 E C 2.481 179.041 176.600 -0.067 0.000 0.991 280 E CA 0.489 56.861 56.400 -0.047 0.000 0.810 280 E CB -0.231 29.450 29.700 -0.032 0.000 0.742 280 E HN 0.539 nan 8.360 nan 0.000 0.466 281 L N -0.126 121.066 121.223 -0.051 0.000 2.610 281 L HA 0.057 4.363 4.340 -0.057 0.000 0.232 281 L C 1.205 178.035 176.870 -0.066 0.000 1.149 281 L CA 0.429 55.245 54.840 -0.040 0.000 0.872 281 L CB -0.425 41.626 42.059 -0.014 0.000 0.992 281 L HN 0.196 nan 8.230 nan 0.000 0.447 282 G N 0.463 109.187 108.800 -0.126 0.000 2.176 282 G HA2 -0.288 3.638 3.960 -0.057 0.000 0.252 282 G HA3 -0.288 3.638 3.960 -0.057 0.000 0.252 282 G C 0.579 175.427 174.900 -0.087 0.000 1.024 282 G CA 0.204 45.223 45.100 -0.134 0.000 0.755 282 G HN 0.389 nan 8.290 nan 0.000 0.507 283 L N -0.900 120.278 121.223 -0.076 0.000 2.607 283 L HA 0.419 4.725 4.340 -0.057 0.000 0.228 283 L C 1.258 178.110 176.870 -0.030 0.000 1.123 283 L CA 0.031 54.849 54.840 -0.037 0.000 0.890 283 L CB 0.007 42.057 42.059 -0.015 0.000 1.103 283 L HN 0.215 nan 8.230 nan 0.000 0.468 284 L N -0.146 121.041 121.223 -0.060 0.000 2.332 284 L HA 0.482 4.788 4.340 -0.057 0.000 0.269 284 L C -0.319 176.563 176.870 0.020 0.000 1.016 284 L CA -0.806 54.011 54.840 -0.037 0.000 0.809 284 L CB 1.804 43.754 42.059 -0.182 0.000 1.280 284 L HN -0.164 nan 8.230 nan 0.000 0.447 285 K N 0.527 120.978 120.400 0.085 0.000 2.270 285 K HA 0.260 4.546 4.320 -0.057 0.000 0.255 285 K C -0.933 175.762 176.600 0.157 0.000 0.936 285 K CA -0.306 56.038 56.287 0.096 0.000 0.809 285 K CB 1.009 33.556 32.500 0.077 0.000 1.131 285 K HN 0.485 nan 8.250 nan 0.000 0.427 286 D N 2.795 123.270 120.400 0.124 0.000 2.740 286 D HA -0.263 4.343 4.640 -0.057 0.000 0.231 286 D C -1.024 175.391 176.300 0.192 0.000 1.194 286 D CA 1.113 55.189 54.000 0.127 0.000 0.673 286 D CB -0.952 39.910 40.800 0.104 0.000 0.995 286 D HN 0.590 nan 8.370 nan 0.000 0.411 287 H N -0.563 118.561 119.070 0.089 0.000 2.806 287 H HA 0.534 5.057 4.556 -0.054 0.000 0.367 287 H C -0.799 174.616 175.328 0.144 0.000 1.136 287 H CA -0.228 55.876 56.048 0.094 0.000 1.178 287 H CB 1.898 31.736 29.762 0.126 0.000 1.718 287 H HN 0.131 nan 8.280 nan 0.000 0.540 288 S N 4.061 119.522 115.700 -0.399 0.000 2.599 288 S HA 0.337 4.773 4.470 -0.057 0.000 0.287 288 S C 1.038 175.287 174.600 -0.585 0.000 1.105 288 S CA -0.938 57.115 58.200 -0.244 0.000 0.899 288 S CB 1.577 64.701 63.200 -0.126 0.000 1.100 288 S HN 0.588 nan 8.310 nan 0.000 0.482 289 L N 0.756 121.681 121.223 -0.497 0.000 2.093 289 L HA -0.027 4.279 4.340 -0.057 0.000 0.208 289 L C 2.557 179.296 176.870 -0.218 0.000 1.085 289 L CA 1.084 55.700 54.840 -0.374 0.000 0.755 289 L CB -0.496 41.393 42.059 -0.284 0.000 0.904 289 L HN 0.722 nan 8.230 nan 0.000 0.435 290 E N 0.486 120.584 120.200 -0.170 0.000 2.118 290 E HA -0.146 4.170 4.350 -0.057 0.000 0.195 290 E C 1.726 178.245 176.600 -0.135 0.000 0.992 290 E CA 1.346 57.679 56.400 -0.112 0.000 0.804 290 E CB -0.206 29.445 29.700 -0.082 0.000 0.741 290 E HN 0.447 nan 8.360 nan 0.000 0.458 291 G N 2.038 110.714 108.800 -0.208 0.000 3.814 291 G HA2 0.074 4.000 3.960 -0.057 0.000 0.293 291 G HA3 0.074 4.000 3.960 -0.057 0.000 0.293 291 G C 0.266 174.960 174.900 -0.344 0.000 1.243 291 G CA -0.559 44.416 45.100 -0.208 0.000 1.053 291 G HN 0.074 nan 8.290 nan 0.000 0.562 292 R N -1.121 119.189 120.500 -0.317 0.000 2.694 292 R HA 0.166 4.472 4.340 -0.057 0.000 0.268 292 R C 0.124 176.329 176.300 -0.159 0.000 1.061 292 R CA -0.278 55.623 56.100 -0.332 0.000 1.133 292 R CB 0.559 30.805 30.300 -0.090 0.000 1.020 292 R HN 0.133 nan 8.270 nan 0.000 0.475 293 Y N 0.601 120.939 120.300 0.064 0.000 2.286 293 Y HA 0.087 4.602 4.550 -0.058 0.000 0.293 293 Y C 0.477 176.243 175.900 -0.223 0.000 1.124 293 Y CA 0.195 58.229 58.100 -0.110 0.000 1.178 293 Y CB -0.061 38.295 38.460 -0.174 0.000 1.010 293 Y HN 0.366 nan 8.280 nan 0.000 0.536 294 F N 2.212 122.377 119.950 0.358 0.000 2.309 294 F HA 0.345 4.838 4.527 -0.057 0.000 0.366 294 F C 0.142 176.135 175.800 0.323 0.000 1.104 294 F CA -1.176 56.967 58.000 0.238 0.000 1.179 294 F CB 0.136 39.011 39.000 -0.208 0.000 1.437 294 F HN -0.072 nan 8.300 nan 0.000 0.528 295 Q N 1.400 121.532 119.800 0.553 0.000 2.214 295 Q HA 0.318 4.624 4.340 -0.057 0.000 0.251 295 Q C -0.555 175.763 176.000 0.530 0.000 0.936 295 Q CA -1.115 54.972 55.803 0.474 0.000 0.894 295 Q CB 1.365 30.349 28.738 0.410 0.000 1.252 295 Q HN 0.426 nan 8.270 nan 0.000 0.448 296 N N 2.334 121.258 118.700 0.373 0.000 2.406 296 N HA 0.202 4.908 4.740 -0.057 0.000 0.269 296 N C -1.273 174.397 175.510 0.266 0.000 1.210 296 N CA 0.066 53.273 53.050 0.263 0.000 0.966 296 N CB -0.291 38.302 38.487 0.178 0.000 1.293 296 N HN 0.476 nan 8.380 nan 0.000 0.491 297 Y N -0.989 119.264 120.300 -0.077 0.000 2.318 297 Y HA 0.328 4.862 4.550 -0.027 0.000 0.317 297 Y C -0.622 175.146 175.900 -0.219 0.000 1.290 297 Y CA -1.451 56.577 58.100 -0.119 0.000 1.177 297 Y CB -0.095 38.320 38.460 -0.076 0.000 1.307 297 Y HN 0.324 nan 8.280 nan 0.000 0.428 298 S N 3.342 118.964 115.700 -0.130 0.000 2.634 298 S HA 0.570 5.006 4.470 -0.057 0.000 0.261 298 S C -1.208 173.302 174.600 -0.150 0.000 1.271 298 S CA -0.172 57.895 58.200 -0.221 0.000 0.985 298 S CB 1.221 64.362 63.200 -0.099 0.000 0.968 298 S HN 1.091 nan 8.310 nan 0.000 0.568 299 Y N 0.151 120.268 120.300 -0.305 0.000 2.329 299 Y HA 0.544 5.060 4.550 -0.056 0.000 0.328 299 Y C 0.839 176.709 175.900 -0.050 0.000 0.992 299 Y CA -0.344 57.639 58.100 -0.195 0.000 1.151 299 Y CB 1.064 39.288 38.460 -0.393 0.000 1.150 299 Y HN 0.832 nan 8.280 nan 0.000 0.450 300 G N 3.876 112.501 108.800 -0.292 0.000 2.666 300 G HA2 -0.099 3.827 3.960 -0.057 0.000 0.215 300 G HA3 -0.099 3.827 3.960 -0.057 0.000 0.215 300 G C 0.979 175.845 174.900 -0.057 0.000 1.294 300 G CA 0.504 45.508 45.100 -0.159 0.000 0.811 300 G HN 0.991 nan 8.290 nan 0.000 0.594 301 G N -1.230 107.444 108.800 -0.209 0.000 2.492 301 G HA2 0.301 4.227 3.960 -0.057 0.000 0.308 301 G HA3 0.301 4.227 3.960 -0.057 0.000 0.308 301 G C -0.445 174.713 174.900 0.430 0.000 1.323 301 G CA 0.629 45.780 45.100 0.086 0.000 1.132 301 G HN 1.243 nan 8.290 nan 0.000 0.630 302 V N -0.338 119.797 119.914 0.367 0.000 2.577 302 V HA 0.563 4.649 4.120 -0.057 0.000 0.303 302 V C -0.393 175.838 176.094 0.229 0.000 1.042 302 V CA -1.029 61.455 62.300 0.307 0.000 0.872 302 V CB 1.375 33.333 31.823 0.224 0.000 0.998 302 V HN 0.545 nan 8.190 nan 0.000 0.423 303 I N 6.792 127.450 120.570 0.146 0.000 2.312 303 I HA 0.355 4.491 4.170 -0.057 0.000 0.291 303 I C 0.106 176.355 176.117 0.221 0.000 1.031 303 I CA -0.581 60.791 61.300 0.120 0.000 1.293 303 I CB 1.399 39.416 38.000 0.027 0.000 1.403 303 I HN 0.567 nan 8.210 nan 0.000 0.484 304 Q N 5.402 125.272 119.800 0.118 0.000 2.274 304 Q HA 0.136 4.442 4.340 -0.057 0.000 0.280 304 Q C -0.608 175.536 176.000 0.240 0.000 1.047 304 Q CA 0.832 56.732 55.803 0.162 0.000 0.907 304 Q CB 1.074 29.923 28.738 0.186 0.000 1.171 304 Q HN 0.537 nan 8.270 nan 0.000 0.381 305 D N 0.350 120.918 120.400 0.281 0.000 2.713 305 D HA 0.087 4.693 4.640 -0.057 0.000 0.306 305 D C -0.269 176.121 176.300 0.150 0.000 1.299 305 D CA -0.496 53.706 54.000 0.338 0.000 0.823 305 D CB 1.036 42.110 40.800 0.457 0.000 1.353 305 D HN 0.195 nan 8.370 nan 0.000 0.447 306 D N -0.628 119.834 120.400 0.103 0.000 2.311 306 D HA -0.161 4.445 4.640 -0.057 0.000 0.212 306 D C 1.563 177.820 176.300 -0.073 0.000 0.972 306 D CA 0.917 54.818 54.000 -0.165 0.000 0.887 306 D CB -0.054 40.489 40.800 -0.428 0.000 0.915 306 D HN 0.448 nan 8.370 nan 0.000 0.497 307 H N -0.167 118.829 119.070 -0.123 0.000 2.529 307 H HA 0.002 4.524 4.556 -0.056 0.000 0.277 307 H C 2.103 177.438 175.328 0.011 0.000 0.999 307 H CA 0.046 56.064 56.048 -0.051 0.000 1.256 307 H CB -0.293 29.320 29.762 -0.249 0.000 1.402 307 H HN 0.075 nan 8.280 nan 0.000 0.566 308 I N 2.058 122.200 120.570 -0.714 0.000 2.151 308 I HA -0.159 3.977 4.170 -0.057 0.000 0.243 308 I C -0.483 175.477 176.117 -0.262 0.000 1.080 308 I CA 1.113 62.102 61.300 -0.517 0.000 1.339 308 I CB -2.018 35.753 38.000 -0.381 0.000 1.039 308 I HN 0.259 nan 8.210 nan 0.000 0.409 309 P HA -0.122 nan 4.420 nan 0.000 0.222 309 P C 1.731 178.778 177.300 -0.421 0.000 1.147 309 P CA 1.401 64.289 63.100 -0.354 0.000 0.790 309 P CB -0.076 31.343 31.700 -0.469 0.000 0.780 310 F N -1.509 118.350 119.950 -0.151 0.000 2.179 310 F HA 0.024 4.516 4.527 -0.057 0.000 0.292 310 F C 2.194 177.925 175.800 -0.116 0.000 1.089 310 F CA 0.444 58.383 58.000 -0.102 0.000 1.295 310 F CB -1.194 37.773 39.000 -0.055 0.000 1.041 310 F HN -0.212 nan 8.300 nan 0.000 0.487 311 L N 0.838 122.077 121.223 0.027 0.000 2.012 311 L HA -0.183 4.123 4.340 -0.057 0.000 0.210 311 L C 2.247 179.060 176.870 -0.095 0.000 1.073 311 L CA 1.869 56.652 54.840 -0.095 0.000 0.748 311 L CB -0.497 41.446 42.059 -0.193 0.000 0.891 311 L HN 0.001 nan 8.230 nan 0.000 0.431 312 R N -0.629 119.806 120.500 -0.108 0.000 2.357 312 R HA -0.032 4.274 4.340 -0.057 0.000 0.202 312 R C 1.184 177.435 176.300 -0.081 0.000 1.047 312 R CA 0.530 56.575 56.100 -0.092 0.000 1.034 312 R CB -0.235 30.003 30.300 -0.104 0.000 0.875 312 R HN 0.418 nan 8.270 nan 0.000 0.473 313 R N -0.464 119.989 120.500 -0.079 0.000 2.546 313 R HA 0.125 4.431 4.340 -0.057 0.000 0.320 313 R C 0.492 176.785 176.300 -0.012 0.000 1.021 313 R CA 0.344 56.407 56.100 -0.061 0.000 1.088 313 R CB 1.181 31.418 30.300 -0.104 0.000 1.278 313 R HN 0.296 nan 8.270 nan 0.000 0.557 314 G N 0.780 109.572 108.800 -0.013 0.000 2.143 314 G HA2 -0.251 3.675 3.960 -0.057 0.000 0.249 314 G HA3 -0.251 3.675 3.960 -0.057 0.000 0.249 314 G C 0.167 175.082 174.900 0.026 0.000 0.981 314 G CA 0.020 45.124 45.100 0.006 0.000 0.665 314 G HN 0.149 nan 8.290 nan 0.000 0.528 315 V N 1.663 121.602 119.914 0.041 0.000 2.530 315 V HA 0.393 4.479 4.120 -0.057 0.000 0.282 315 V C -1.391 174.709 176.094 0.009 0.000 1.048 315 V CA -1.253 61.085 62.300 0.063 0.000 0.997 315 V CB 1.357 33.263 31.823 0.137 0.000 0.987 315 V HN 0.130 nan 8.190 nan 0.000 0.477 316 P HA 0.281 nan 4.420 nan 0.000 0.271 316 P C -0.931 176.380 177.300 0.017 0.000 1.216 316 P CA 0.034 63.154 63.100 0.034 0.000 0.771 316 P CB 0.766 32.534 31.700 0.114 0.000 0.864 317 V N 4.379 124.293 119.914 -0.000 0.000 2.709 317 V HA 0.370 4.456 4.120 -0.057 0.000 0.308 317 V C -0.584 175.661 176.094 0.253 0.000 1.062 317 V CA -0.665 61.663 62.300 0.047 0.000 0.901 317 V CB 2.180 33.969 31.823 -0.057 0.000 1.003 317 V HN 0.299 nan 8.190 nan 0.000 0.425 318 L N 4.089 125.434 121.223 0.204 0.000 2.318 318 L HA 0.485 4.791 4.340 -0.057 0.000 0.277 318 L C -0.306 176.713 176.870 0.248 0.000 1.008 318 L CA -0.031 54.972 54.840 0.272 0.000 0.846 318 L CB 0.760 42.891 42.059 0.121 0.000 1.220 318 L HN 0.765 nan 8.230 nan 0.000 0.423 319 H N 6.101 125.296 119.070 0.209 0.000 2.741 319 H HA 0.343 4.866 4.556 -0.055 0.000 0.282 319 H C -0.673 174.771 175.328 0.193 0.000 1.122 319 H CA -0.680 55.384 56.048 0.025 0.000 1.293 319 H CB 0.659 30.194 29.762 -0.378 0.000 1.415 319 H HN 0.568 nan 8.280 nan 0.000 0.472 320 L N 8.223 129.592 121.223 0.242 0.000 2.422 320 L HA 0.283 4.589 4.340 -0.057 0.000 0.256 320 L C -0.317 176.721 176.870 0.280 0.000 1.202 320 L CA 0.018 54.941 54.840 0.139 0.000 1.119 320 L CB -0.173 41.787 42.059 -0.166 0.000 1.383 320 L HN 0.565 nan 8.230 nan 0.000 0.411 321 I N 3.714 124.439 120.570 0.257 0.000 2.498 321 I HA 0.560 4.696 4.170 -0.057 0.000 0.290 321 I C -2.328 173.876 176.117 0.144 0.000 1.032 321 I CA -2.125 59.220 61.300 0.075 0.000 1.073 321 I CB 3.282 41.026 38.000 -0.427 0.000 1.251 321 I HN 0.147 nan 8.210 nan 0.000 0.426 322 P HA 0.199 nan 4.420 nan 0.000 0.279 322 P C -1.292 176.001 177.300 -0.012 0.000 1.252 322 P CA -0.479 62.438 63.100 -0.305 0.000 0.811 322 P CB 1.571 32.972 31.700 -0.498 0.000 1.035 323 S N 1.365 117.041 115.700 -0.040 0.000 2.736 323 S HA 0.480 4.916 4.470 -0.057 0.000 0.285 323 S C -2.625 171.987 174.600 0.021 0.000 1.163 323 S CA -1.573 56.644 58.200 0.029 0.000 1.025 323 S CB 0.690 63.924 63.200 0.057 0.000 1.030 323 S HN 0.284 nan 8.310 nan 0.000 0.486 324 P HA 0.305 nan 4.420 nan 0.000 0.274 324 P C -0.326 177.002 177.300 0.048 0.000 1.256 324 P CA -0.497 62.561 63.100 -0.070 0.000 0.795 324 P CB 0.317 31.959 31.700 -0.097 0.000 1.038 325 F N -0.293 119.525 119.950 -0.219 0.000 2.490 325 F HA 0.217 4.711 4.527 -0.055 0.000 0.336 325 F C -1.351 174.382 175.800 -0.112 0.000 1.178 325 F CA -2.187 55.670 58.000 -0.237 0.000 1.301 325 F CB -1.957 36.732 39.000 -0.519 0.000 1.175 325 F HN 0.170 nan 8.300 nan 0.000 0.593 326 P HA 0.030 nan 4.420 nan 0.000 0.267 326 P C 0.474 177.884 177.300 0.184 0.000 1.200 326 P CA 0.209 63.389 63.100 0.132 0.000 0.772 326 P CB 0.455 32.238 31.700 0.139 0.000 0.855 327 E N 1.119 121.397 120.200 0.130 0.000 2.209 327 E HA -0.147 4.169 4.350 -0.057 0.000 0.196 327 E C 1.371 178.081 176.600 0.184 0.000 0.993 327 E CA 1.257 57.737 56.400 0.133 0.000 0.819 327 E CB -0.192 29.558 29.700 0.084 0.000 0.745 327 E HN 0.368 nan 8.360 nan 0.000 0.477 328 V N -1.824 118.203 119.914 0.188 0.000 3.573 328 V HA 0.012 4.098 4.120 -0.057 0.000 0.270 328 V C 0.477 176.746 176.094 0.292 0.000 1.221 328 V CA -0.442 61.974 62.300 0.193 0.000 1.163 328 V CB -1.353 30.554 31.823 0.140 0.000 0.847 328 V HN 0.245 nan 8.190 nan 0.000 0.468 329 W N 2.911 124.293 121.300 0.136 0.000 2.476 329 W HA 0.072 4.702 4.660 -0.050 0.000 0.338 329 W C 1.041 177.709 176.519 0.248 0.000 1.328 329 W CA 1.226 58.667 57.345 0.159 0.000 1.300 329 W CB -0.940 28.582 29.460 0.104 0.000 1.252 329 W HN 0.618 nan 8.180 nan 0.000 0.568 330 H N 2.323 121.231 119.070 -0.270 0.000 2.820 330 H HA -0.226 4.297 4.556 -0.055 0.000 0.295 330 H C 0.360 175.487 175.328 -0.335 0.000 1.187 330 H CA 0.759 56.516 56.048 -0.485 0.000 1.144 330 H CB -1.606 27.561 29.762 -0.992 0.000 1.354 330 H HN 0.480 nan 8.280 nan 0.000 0.395 331 T N -3.660 110.927 114.554 0.056 0.000 2.916 331 T HA 0.436 4.752 4.350 -0.057 0.000 0.292 331 T C 1.242 175.994 174.700 0.087 0.000 1.064 331 T CA -1.180 60.872 62.100 -0.081 0.000 1.011 331 T CB 1.666 70.527 68.868 -0.011 0.000 1.152 331 T HN -0.006 nan 8.240 nan 0.000 0.510 332 M N 0.810 120.387 119.600 -0.039 0.000 2.539 332 M HA -0.008 4.438 4.480 -0.057 0.000 0.261 332 M C 0.670 176.988 176.300 0.030 0.000 1.069 332 M CA 0.934 56.257 55.300 0.039 0.000 1.081 332 M CB -1.201 31.404 32.600 0.009 0.000 1.412 332 M HN 0.640 nan 8.290 nan 0.000 0.482 333 D N 0.318 120.741 120.400 0.038 0.000 2.363 333 D HA -0.055 4.551 4.640 -0.057 0.000 0.226 333 D C 0.316 176.638 176.300 0.036 0.000 1.020 333 D CA 0.503 54.526 54.000 0.038 0.000 0.892 333 D CB -0.176 40.653 40.800 0.048 0.000 0.900 333 D HN 0.255 nan 8.370 nan 0.000 0.531 334 D N 1.555 121.976 120.400 0.035 0.000 2.551 334 D HA 0.016 4.622 4.640 -0.057 0.000 0.223 334 D C -0.213 176.016 176.300 -0.119 0.000 1.144 334 D CA -0.252 53.748 54.000 -0.001 0.000 1.025 334 D CB -0.548 40.282 40.800 0.051 0.000 1.085 334 D HN 0.095 nan 8.370 nan 0.000 0.506 335 N N -0.315 118.351 118.700 -0.056 0.000 2.966 335 N HA 0.161 4.867 4.740 -0.057 0.000 0.314 335 N C 0.853 176.356 175.510 -0.011 0.000 1.397 335 N CA -0.783 52.227 53.050 -0.066 0.000 0.776 335 N CB 0.582 39.044 38.487 -0.042 0.000 1.576 335 N HN 0.005 nan 8.380 nan 0.000 0.592 336 E N -0.341 119.863 120.200 0.006 0.000 2.085 336 E HA -0.287 4.029 4.350 -0.057 0.000 0.194 336 E C 1.169 177.865 176.600 0.160 0.000 0.994 336 E CA 1.278 57.732 56.400 0.090 0.000 0.801 336 E CB -0.026 29.742 29.700 0.114 0.000 0.743 336 E HN 0.729 nan 8.360 nan 0.000 0.453 337 E N 0.115 120.376 120.200 0.102 0.000 2.130 337 E HA -0.220 4.096 4.350 -0.057 0.000 0.196 337 E C 1.162 177.816 176.600 0.089 0.000 0.998 337 E CA 1.155 57.608 56.400 0.089 0.000 0.806 337 E CB -0.023 29.710 29.700 0.055 0.000 0.738 337 E HN 0.239 nan 8.360 nan 0.000 0.459 338 N N 0.391 119.140 118.700 0.082 0.000 2.314 338 N HA 0.083 4.789 4.740 -0.057 0.000 0.200 338 N C -0.178 175.392 175.510 0.100 0.000 1.135 338 N CA 0.163 53.261 53.050 0.079 0.000 0.835 338 N CB 0.307 38.832 38.487 0.064 0.000 0.989 338 N HN 0.184 nan 8.380 nan 0.000 0.478 339 L N 0.530 121.843 121.223 0.149 0.000 2.395 339 L HA 0.179 4.485 4.340 -0.057 0.000 0.269 339 L C 0.548 177.544 176.870 0.210 0.000 1.133 339 L CA -0.323 54.635 54.840 0.197 0.000 0.812 339 L CB 0.737 42.977 42.059 0.302 0.000 1.125 339 L HN -0.114 nan 8.230 nan 0.000 0.452 340 D N 2.313 122.820 120.400 0.178 0.000 2.443 340 D HA 0.037 4.643 4.640 -0.057 0.000 0.221 340 D C 0.750 177.161 176.300 0.186 0.000 1.097 340 D CA -0.138 53.947 54.000 0.141 0.000 0.865 340 D CB 1.212 42.073 40.800 0.101 0.000 1.034 340 D HN 0.616 nan 8.370 nan 0.000 0.511 341 E N 2.021 122.311 120.200 0.150 0.000 2.058 341 E HA -0.230 4.086 4.350 -0.057 0.000 0.194 341 E C 1.487 178.164 176.600 0.129 0.000 0.997 341 E CA 1.626 58.100 56.400 0.124 0.000 0.801 341 E CB 0.291 29.873 29.700 -0.197 0.000 0.746 341 E HN 0.494 nan 8.360 nan 0.000 0.450 342 S N -0.638 115.117 115.700 0.092 0.000 2.423 342 S HA -0.100 4.336 4.470 -0.057 0.000 0.231 342 S C 2.042 176.741 174.600 0.165 0.000 1.014 342 S CA 1.368 59.637 58.200 0.116 0.000 0.965 342 S CB -0.416 62.847 63.200 0.105 0.000 0.785 342 S HN 0.189 nan 8.310 nan 0.000 0.495 343 T N 2.968 117.619 114.554 0.162 0.000 2.777 343 T HA 0.131 4.447 4.350 -0.057 0.000 0.266 343 T C 1.712 176.458 174.700 0.077 0.000 1.040 343 T CA 1.453 63.634 62.100 0.136 0.000 1.141 343 T CB -0.472 68.425 68.868 0.049 0.000 0.868 343 T HN 0.407 nan 8.240 nan 0.000 0.444 344 I N 1.238 121.877 120.570 0.115 0.000 2.226 344 I HA -0.173 3.963 4.170 -0.057 0.000 0.245 344 I C 2.516 178.713 176.117 0.134 0.000 1.100 344 I CA 1.319 62.691 61.300 0.120 0.000 1.374 344 I CB -0.393 37.719 38.000 0.187 0.000 1.057 344 I HN 0.179 nan 8.210 nan 0.000 0.413 345 D N 1.211 121.705 120.400 0.157 0.000 2.104 345 D HA -0.197 4.409 4.640 -0.057 0.000 0.194 345 D C 1.906 178.285 176.300 0.132 0.000 0.994 345 D CA 1.508 55.591 54.000 0.138 0.000 0.830 345 D CB -0.128 40.746 40.800 0.124 0.000 0.959 345 D HN 0.179 nan 8.370 nan 0.000 0.452 346 N N -0.075 118.722 118.700 0.161 0.000 2.084 346 N HA -0.118 4.589 4.740 -0.057 0.000 0.190 346 N C 2.042 177.674 175.510 0.204 0.000 1.030 346 N CA 0.642 53.811 53.050 0.199 0.000 0.849 346 N CB -0.462 38.235 38.487 0.350 0.000 1.012 346 N HN 0.313 nan 8.380 nan 0.000 0.423 347 L N 0.872 122.193 121.223 0.163 0.000 2.201 347 L HA -0.080 4.227 4.340 -0.057 0.000 0.212 347 L C 1.798 178.735 176.870 0.112 0.000 1.105 347 L CA 0.647 55.571 54.840 0.139 0.000 0.775 347 L CB -0.337 41.752 42.059 0.051 0.000 0.913 347 L HN 0.116 nan 8.230 nan 0.000 0.440 348 N N 0.485 119.245 118.700 0.101 0.000 2.120 348 N HA -0.158 4.548 4.740 -0.057 0.000 0.188 348 N C 1.758 177.323 175.510 0.092 0.000 1.024 348 N CA 1.227 54.329 53.050 0.087 0.000 0.852 348 N CB -0.061 38.479 38.487 0.089 0.000 1.003 348 N HN 0.350 nan 8.380 nan 0.000 0.424 349 K N 0.513 120.972 120.400 0.099 0.000 2.057 349 K HA -0.004 4.282 4.320 -0.057 0.000 0.207 349 K C 2.115 178.775 176.600 0.101 0.000 1.049 349 K CA 0.828 57.170 56.287 0.091 0.000 0.931 349 K CB -0.116 32.433 32.500 0.082 0.000 0.714 349 K HN 0.139 nan 8.250 nan 0.000 0.440 350 I N 0.874 121.517 120.570 0.122 0.000 2.179 350 I HA -0.274 3.862 4.170 -0.057 0.000 0.242 350 I C 2.331 178.518 176.117 0.115 0.000 1.088 350 I CA 0.759 62.134 61.300 0.125 0.000 1.357 350 I CB -0.191 37.917 38.000 0.180 0.000 1.051 350 I HN 0.094 nan 8.210 nan 0.000 0.409 351 L N 0.476 121.754 121.223 0.092 0.000 2.046 351 L HA -0.244 4.062 4.340 -0.057 0.000 0.208 351 L C 2.495 179.452 176.870 0.145 0.000 1.077 351 L CA 1.865 56.754 54.840 0.081 0.000 0.747 351 L CB -0.607 41.469 42.059 0.028 0.000 0.896 351 L HN 0.233 nan 8.230 nan 0.000 0.432 352 Q N -1.346 118.523 119.800 0.115 0.000 2.084 352 Q HA -0.175 4.131 4.340 -0.057 0.000 0.202 352 Q C 2.182 178.253 176.000 0.117 0.000 0.978 352 Q CA 1.882 57.751 55.803 0.110 0.000 0.844 352 Q CB -0.241 28.551 28.738 0.089 0.000 0.898 352 Q HN 0.454 nan 8.270 nan 0.000 0.426 353 V N 0.483 120.467 119.914 0.117 0.000 2.407 353 V HA -0.240 3.846 4.120 -0.057 0.000 0.248 353 V C 1.864 178.029 176.094 0.119 0.000 1.055 353 V CA 1.677 64.038 62.300 0.102 0.000 1.049 353 V CB -0.578 31.300 31.823 0.093 0.000 0.662 353 V HN 0.335 nan 8.190 nan 0.000 0.455 354 F N 0.603 120.577 119.950 0.039 0.000 2.126 354 F HA -0.196 4.297 4.527 -0.056 0.000 0.299 354 F C 2.185 178.036 175.800 0.085 0.000 1.096 354 F CA 1.923 59.956 58.000 0.055 0.000 1.255 354 F CB -0.193 38.802 39.000 -0.007 0.000 0.997 354 F HN -0.035 nan 8.300 nan 0.000 0.479 355 V N 0.703 120.739 119.914 0.204 0.000 2.307 355 V HA -0.290 3.796 4.120 -0.057 0.000 0.245 355 V C 2.452 178.590 176.094 0.073 0.000 1.045 355 V CA 1.901 64.280 62.300 0.132 0.000 1.024 355 V CB -0.710 31.204 31.823 0.152 0.000 0.651 355 V HN 0.367 nan 8.190 nan 0.000 0.449 356 L N -0.213 121.051 121.223 0.070 0.000 2.012 356 L HA -0.230 4.076 4.340 -0.057 0.000 0.210 356 L C 2.637 179.537 176.870 0.051 0.000 1.073 356 L CA 1.926 56.802 54.840 0.060 0.000 0.748 356 L CB -0.728 41.362 42.059 0.051 0.000 0.891 356 L HN 0.397 nan 8.230 nan 0.000 0.431 357 E N -0.949 119.254 120.200 0.005 0.000 2.110 357 E HA -0.271 4.045 4.350 -0.057 0.000 0.193 357 E C 2.040 178.656 176.600 0.027 0.000 0.988 357 E CA 1.446 57.833 56.400 -0.020 0.000 0.804 357 E CB -0.195 29.471 29.700 -0.056 0.000 0.745 357 E HN 0.470 nan 8.360 nan 0.000 0.458 358 Y N 0.970 121.174 120.300 -0.160 0.000 2.200 358 Y HA -0.111 4.404 4.550 -0.057 0.000 0.290 358 Y C 1.889 177.880 175.900 0.153 0.000 1.137 358 Y CA 1.185 59.215 58.100 -0.117 0.000 1.163 358 Y CB 0.160 38.343 38.460 -0.462 0.000 0.988 358 Y HN -0.064 nan 8.280 nan 0.000 0.518 359 L N -0.877 120.497 121.223 0.251 0.000 2.599 359 L HA -0.029 4.277 4.340 -0.057 0.000 0.230 359 L C -0.074 176.915 176.870 0.199 0.000 1.141 359 L CA 0.411 55.349 54.840 0.164 0.000 0.877 359 L CB -0.482 41.635 42.059 0.098 0.000 1.009 359 L HN 0.314 nan 8.230 nan 0.000 0.447 360 H N -0.977 118.107 119.070 0.024 0.000 2.826 360 H HA -0.108 4.413 4.556 -0.057 0.000 0.306 360 H C -0.261 175.067 175.328 -0.000 0.000 1.235 360 H CA 0.313 56.360 56.048 -0.001 0.000 1.150 360 H CB -2.068 27.694 29.762 0.001 0.000 1.409 360 H HN 0.205 nan 8.280 nan 0.000 0.420 361 L N 0.000 121.285 121.223 0.103 0.000 2.949 361 L HA 0.000 4.306 4.340 -0.057 0.000 0.249 361 L CA 0.000 54.874 54.840 0.057 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