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 2zel_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 LLVLLALIGA 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 0.000 177.602 177.584 0.030 0.000 1.274 33 A CA 0.000 52.051 52.037 0.024 0.000 0.836 33 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 34 S N 1.211 116.957 115.700 0.077 0.000 2.558 34 S HA 0.362 4.800 4.470 -0.055 0.000 0.287 34 S C 1.270 175.884 174.600 0.023 0.000 1.321 34 S CA 0.611 58.880 58.200 0.116 0.000 1.048 34 S CB 0.602 63.983 63.200 0.301 0.000 0.844 34 S HN 1.988 nan 8.310 nan 0.000 0.512 35 A N 6.039 128.885 122.820 0.044 0.000 2.462 35 A HA 0.210 4.497 4.320 -0.055 0.000 0.261 35 A C 1.498 179.096 177.584 0.024 0.000 1.323 35 A CA -0.242 51.789 52.037 -0.009 0.000 0.913 35 A CB -0.593 18.427 19.000 0.033 0.000 1.028 35 A HN 1.015 nan 8.150 nan 0.000 0.511 36 W N 0.254 121.580 121.300 0.043 0.000 2.342 36 W HA -0.088 4.539 4.660 -0.055 0.000 0.297 36 W C -1.900 174.660 176.519 0.068 0.000 1.213 36 W CA 1.359 58.735 57.345 0.053 0.000 1.251 36 W CB -2.025 27.458 29.460 0.038 0.000 1.136 36 W HN 0.268 nan 8.180 nan 0.000 0.526 37 P HA -0.104 nan 4.420 nan 0.000 0.228 37 P C 1.011 178.232 177.300 -0.133 0.000 1.151 37 P CA 1.912 64.692 63.100 -0.534 0.000 0.770 37 P CB -0.274 30.938 31.700 -0.812 0.000 0.786 38 E N -0.584 119.592 120.200 -0.040 0.000 2.442 38 E HA -0.064 4.253 4.350 -0.055 0.000 0.195 38 E C 1.514 178.222 176.600 0.181 0.000 1.030 38 E CA 0.179 56.617 56.400 0.064 0.000 0.869 38 E CB -0.124 29.647 29.700 0.118 0.000 0.857 38 E HN 0.417 nan 8.360 nan 0.000 0.505 39 E N 1.470 121.810 120.200 0.233 0.000 2.160 39 E HA -0.243 4.075 4.350 -0.055 0.000 0.195 39 E C 1.923 178.681 176.600 0.263 0.000 0.991 39 E CA 1.305 57.885 56.400 0.300 0.000 0.810 39 E CB -0.133 29.730 29.700 0.271 0.000 0.742 39 E HN 0.259 nan 8.360 nan 0.000 0.466 40 K N 0.795 121.315 120.400 0.200 0.000 2.211 40 K HA -0.157 4.130 4.320 -0.055 0.000 0.204 40 K C 1.328 178.045 176.600 0.195 0.000 1.047 40 K CA 1.786 58.202 56.287 0.216 0.000 0.935 40 K CB -0.315 32.299 32.500 0.190 0.000 0.728 40 K HN 0.102 nan 8.250 nan 0.000 0.452 41 N N -0.349 118.346 118.700 -0.008 0.000 2.309 41 N HA -0.116 4.591 4.740 -0.055 0.000 0.182 41 N C 0.580 175.829 175.510 -0.436 0.000 1.018 41 N CA 1.012 53.896 53.050 -0.277 0.000 0.876 41 N CB -0.038 38.084 38.487 -0.609 0.000 0.972 41 N HN 0.276 nan 8.380 nan 0.000 0.434 42 Y N -0.885 119.520 120.300 0.175 0.000 2.481 42 Y HA 0.166 4.684 4.550 -0.054 0.000 0.247 42 Y C 0.569 176.562 175.900 0.156 0.000 1.151 42 Y CA -0.526 57.651 58.100 0.129 0.000 1.238 42 Y CB -0.345 38.169 38.460 0.091 0.000 1.179 42 Y HN 0.121 nan 8.280 nan 0.000 0.524 43 H N 2.578 121.781 119.070 0.221 0.000 3.034 43 H HA 0.051 4.574 4.556 -0.055 0.000 0.324 43 H C -0.398 175.058 175.328 0.214 0.000 1.015 43 H CA 0.662 56.817 56.048 0.178 0.000 1.429 43 H CB 0.731 30.559 29.762 0.111 0.000 1.429 43 H HN 0.166 nan 8.280 nan 0.000 0.585 44 Q N 5.538 125.127 119.800 -0.352 0.000 2.345 44 Q HA 0.372 4.679 4.340 -0.055 0.000 0.268 44 Q C -2.304 173.550 176.000 -0.243 0.000 1.054 44 Q CA -1.973 53.713 55.803 -0.195 0.000 0.835 44 Q CB 2.212 30.879 28.738 -0.118 0.000 1.339 44 Q HN 0.617 nan 8.270 nan 0.000 0.447 45 P HA 0.307 nan 4.420 nan 0.000 0.276 45 P C -1.259 175.880 177.300 -0.269 0.000 1.261 45 P CA -0.472 62.587 63.100 -0.068 0.000 0.800 45 P CB 0.835 32.565 31.700 0.051 0.000 1.066 46 A N 2.574 125.139 122.820 -0.425 0.000 2.394 46 A HA 0.451 4.738 4.320 -0.055 0.000 0.333 46 A C 0.402 177.859 177.584 -0.212 0.000 1.397 46 A CA -0.788 50.975 52.037 -0.456 0.000 0.884 46 A CB -0.773 17.806 19.000 -0.701 0.000 1.147 46 A HN 0.426 nan 8.150 nan 0.000 0.505 47 I N 3.161 123.646 120.570 -0.141 0.000 2.598 47 I HA 0.007 4.144 4.170 -0.055 0.000 0.284 47 I C 0.162 176.245 176.117 -0.057 0.000 1.140 47 I CA 0.258 61.512 61.300 -0.077 0.000 1.420 47 I CB 0.573 38.540 38.000 -0.055 0.000 1.387 47 I HN 0.474 nan 8.210 nan 0.000 0.553 48 L N 6.420 127.624 121.223 -0.032 0.000 2.397 48 L HA 0.160 4.468 4.340 -0.055 0.000 0.271 48 L C 0.416 177.280 176.870 -0.009 0.000 1.148 48 L CA -0.630 54.199 54.840 -0.018 0.000 0.825 48 L CB 0.202 42.260 42.059 -0.002 0.000 1.117 48 L HN 0.695 nan 8.230 nan 0.000 0.456 49 N N 0.501 119.195 118.700 -0.009 0.000 2.364 49 N HA 0.100 4.807 4.740 -0.055 0.000 0.264 49 N C 0.654 176.167 175.510 0.005 0.000 1.263 49 N CA -0.554 52.494 53.050 -0.003 0.000 0.959 49 N CB 0.329 38.812 38.487 -0.006 0.000 1.204 49 N HN 0.459 nan 8.380 nan 0.000 0.550 50 S N -0.625 115.080 115.700 0.007 0.000 2.365 50 S HA -0.239 4.198 4.470 -0.055 0.000 0.225 50 S C 1.801 176.406 174.600 0.007 0.000 1.039 50 S CA 1.621 59.826 58.200 0.009 0.000 1.033 50 S CB -0.703 62.502 63.200 0.008 0.000 0.887 50 S HN 0.718 nan 8.310 nan 0.000 0.447 51 S N 1.385 117.089 115.700 0.005 0.000 2.356 51 S HA -0.087 4.351 4.470 -0.055 0.000 0.223 51 S C 2.054 176.659 174.600 0.008 0.000 1.032 51 S CA 1.272 59.475 58.200 0.005 0.000 1.005 51 S CB -0.507 62.695 63.200 0.003 0.000 0.867 51 S HN 0.539 nan 8.310 nan 0.000 0.449 52 A N 1.242 124.066 122.820 0.007 0.000 1.969 52 A HA 0.108 4.395 4.320 -0.055 0.000 0.218 52 A C 2.220 179.813 177.584 0.016 0.000 1.169 52 A CA 1.251 53.294 52.037 0.010 0.000 0.635 52 A CB -0.692 18.311 19.000 0.006 0.000 0.810 52 A HN 0.586 nan 8.150 nan 0.000 0.445 53 L N -1.123 120.110 121.223 0.016 0.000 2.056 53 L HA -0.172 4.136 4.340 -0.055 0.000 0.207 53 L C 2.837 179.719 176.870 0.021 0.000 1.078 53 L CA 1.330 56.183 54.840 0.022 0.000 0.749 53 L CB -0.461 41.611 42.059 0.023 0.000 0.901 53 L HN 0.364 nan 8.230 nan 0.000 0.433 54 R N -0.412 120.097 120.500 0.015 0.000 2.096 54 R HA -0.203 4.105 4.340 -0.055 0.000 0.235 54 R C 2.260 178.571 176.300 0.017 0.000 1.127 54 R CA 1.242 57.350 56.100 0.013 0.000 0.968 54 R CB -0.297 30.008 30.300 0.008 0.000 0.861 54 R HN 0.446 nan 8.270 nan 0.000 0.440 55 Q N 0.771 120.582 119.800 0.018 0.000 2.084 55 Q HA -0.166 4.141 4.340 -0.055 0.000 0.202 55 Q C 1.925 177.941 176.000 0.027 0.000 0.978 55 Q CA 1.259 57.075 55.803 0.021 0.000 0.844 55 Q CB 0.169 28.918 28.738 0.019 0.000 0.898 55 Q HN 0.217 nan 8.270 nan 0.000 0.426 56 I N 1.012 121.600 120.570 0.031 0.000 2.226 56 I HA -0.202 3.935 4.170 -0.055 0.000 0.245 56 I C 2.481 178.624 176.117 0.043 0.000 1.100 56 I CA 1.331 62.656 61.300 0.040 0.000 1.374 56 I CB -1.850 36.178 38.000 0.046 0.000 1.057 56 I HN 0.243 nan 8.210 nan 0.000 0.413 57 A N 0.654 123.496 122.820 0.037 0.000 1.908 57 A HA -0.175 4.112 4.320 -0.055 0.000 0.218 57 A C 2.106 179.712 177.584 0.036 0.000 1.181 57 A CA 1.444 53.503 52.037 0.037 0.000 0.627 57 A CB -0.430 18.585 19.000 0.026 0.000 0.818 57 A HN 0.400 nan 8.150 nan 0.000 0.445 58 E N -0.553 119.665 120.200 0.030 0.000 2.358 58 E HA -0.042 4.275 4.350 -0.055 0.000 0.195 58 E C 1.856 178.476 176.600 0.033 0.000 1.010 58 E CA 0.843 57.260 56.400 0.028 0.000 0.856 58 E CB -0.445 29.268 29.700 0.022 0.000 0.795 58 E HN 0.589 nan 8.360 nan 0.000 0.504 59 G N 0.715 109.538 108.800 0.037 0.000 2.985 59 G HA2 -0.077 3.850 3.960 -0.055 0.000 0.209 59 G HA3 -0.077 3.850 3.960 -0.055 0.000 0.209 59 G C 0.726 175.655 174.900 0.048 0.000 1.165 59 G CA 0.330 45.454 45.100 0.041 0.000 0.776 59 G HN 0.152 nan 8.290 nan 0.000 0.541 60 T N -0.619 113.967 114.554 0.053 0.000 2.888 60 T HA 0.546 4.863 4.350 -0.055 0.000 0.284 60 T C -0.618 174.120 174.700 0.062 0.000 1.017 60 T CA -0.429 61.708 62.100 0.062 0.000 1.022 60 T CB 1.604 70.514 68.868 0.070 0.000 1.013 60 T HN 0.013 nan 8.240 nan 0.000 0.465 61 S N 4.474 120.216 115.700 0.070 0.000 2.733 61 S HA 0.331 4.768 4.470 -0.055 0.000 0.307 61 S C 0.939 175.599 174.600 0.099 0.000 1.127 61 S CA -0.830 57.413 58.200 0.072 0.000 1.097 61 S CB 0.632 63.870 63.200 0.062 0.000 1.003 61 S HN 0.706 nan 8.310 nan 0.000 0.477 62 I N 5.715 126.350 120.570 0.108 0.000 2.286 62 I HA -0.094 4.043 4.170 -0.055 0.000 0.248 62 I C 2.349 178.588 176.117 0.204 0.000 1.115 62 I CA 2.395 63.796 61.300 0.168 0.000 1.392 62 I CB -0.404 37.686 38.000 0.150 0.000 1.065 62 I HN 0.835 nan 8.210 nan 0.000 0.418 63 S N -0.385 115.383 115.700 0.114 0.000 2.368 63 S HA -0.132 4.305 4.470 -0.055 0.000 0.224 63 S C 1.915 176.607 174.600 0.154 0.000 1.029 63 S CA 0.907 59.170 58.200 0.105 0.000 0.988 63 S CB -0.619 62.596 63.200 0.025 0.000 0.838 63 S HN 0.479 nan 8.310 nan 0.000 0.462 64 E N 1.238 121.509 120.200 0.118 0.000 2.072 64 E HA -0.087 4.230 4.350 -0.055 0.000 0.191 64 E C 1.999 178.676 176.600 0.129 0.000 0.985 64 E CA 1.120 57.584 56.400 0.106 0.000 0.801 64 E CB -0.451 29.295 29.700 0.076 0.000 0.750 64 E HN 0.656 nan 8.360 nan 0.000 0.452 65 M N -0.296 119.391 119.600 0.146 0.000 2.117 65 M HA -0.166 4.281 4.480 -0.055 0.000 0.262 65 M C 2.142 178.528 176.300 0.143 0.000 1.065 65 M CA 1.468 56.844 55.300 0.126 0.000 1.114 65 M CB -0.243 32.431 32.600 0.124 0.000 1.361 65 M HN 0.195 nan 8.290 nan 0.000 0.408 66 W N 1.240 122.555 121.300 0.024 0.000 2.335 66 W HA -0.266 4.360 4.660 -0.056 0.000 0.311 66 W C 2.314 178.838 176.519 0.009 0.000 1.213 66 W CA 2.249 59.604 57.345 0.016 0.000 1.274 66 W CB -0.639 28.829 29.460 0.014 0.000 1.148 66 W HN 0.491 nan 8.180 nan 0.000 0.498 67 Q N -0.194 119.767 119.800 0.268 0.000 2.062 67 Q HA -0.142 4.166 4.340 -0.055 0.000 0.196 67 Q C 1.656 177.703 176.000 0.078 0.000 0.967 67 Q CA 1.383 57.281 55.803 0.159 0.000 0.832 67 Q CB -0.290 28.529 28.738 0.135 0.000 0.899 67 Q HN 0.096 nan 8.270 nan 0.000 0.442 68 N N 0.297 119.047 118.700 0.084 0.000 2.415 68 N HA -0.038 4.669 4.740 -0.055 0.000 0.176 68 N C 0.459 176.047 175.510 0.132 0.000 1.042 68 N CA 0.909 54.009 53.050 0.082 0.000 0.902 68 N CB 0.318 38.847 38.487 0.071 0.000 0.986 68 N HN 0.313 nan 8.380 nan 0.000 0.447 69 D N -0.354 120.103 120.400 0.096 0.000 2.531 69 D HA 0.058 4.666 4.640 -0.055 0.000 0.263 69 D C 1.794 178.137 176.300 0.072 0.000 1.057 69 D CA -0.097 53.998 54.000 0.158 0.000 0.909 69 D CB 0.426 41.263 40.800 0.063 0.000 1.236 69 D HN 0.020 nan 8.370 nan 0.000 0.494 70 L N 1.438 122.604 121.223 -0.095 0.000 2.071 70 L HA 0.007 4.314 4.340 -0.055 0.000 0.201 70 L C 2.214 178.923 176.870 -0.269 0.000 1.076 70 L CA 1.720 56.413 54.840 -0.246 0.000 0.755 70 L CB -0.541 41.207 42.059 -0.518 0.000 0.915 70 L HN -0.142 nan 8.230 nan 0.000 0.445 71 Q N -0.233 119.420 119.800 -0.245 0.000 2.152 71 Q HA -0.187 4.120 4.340 -0.055 0.000 0.206 71 Q C -0.493 175.386 176.000 -0.202 0.000 0.985 71 Q CA 2.205 57.898 55.803 -0.183 0.000 0.863 71 Q CB -1.127 27.569 28.738 -0.069 0.000 0.904 71 Q HN 0.466 nan 8.270 nan 0.000 0.422 72 P HA -0.119 nan 4.420 nan 0.000 0.225 72 P C 0.667 177.742 177.300 -0.376 0.000 1.148 72 P CA 1.068 63.920 63.100 -0.412 0.000 0.779 72 P CB 0.084 31.302 31.700 -0.804 0.000 0.780 73 L N -1.823 119.215 121.223 -0.308 0.000 2.567 73 L HA 0.077 4.384 4.340 -0.055 0.000 0.225 73 L C 0.927 177.722 176.870 -0.125 0.000 1.119 73 L CA 0.078 54.816 54.840 -0.169 0.000 0.871 73 L CB -0.281 41.723 42.059 -0.093 0.000 1.036 73 L HN -0.072 nan 8.230 nan 0.000 0.459 74 L N 3.008 124.143 121.223 -0.147 0.000 2.437 74 L HA 0.272 4.580 4.340 -0.055 0.000 0.243 74 L C -0.123 176.690 176.870 -0.095 0.000 1.346 74 L CA 0.078 54.841 54.840 -0.128 0.000 1.233 74 L CB -0.617 41.359 42.059 -0.139 0.000 1.436 74 L HN 0.196 nan 8.230 nan 0.000 0.416 75 I N -3.106 117.422 120.570 -0.070 0.000 3.095 75 I HA 0.457 4.594 4.170 -0.055 0.000 0.310 75 I C -0.400 175.723 176.117 0.010 0.000 1.196 75 I CA -1.074 60.206 61.300 -0.033 0.000 0.985 75 I CB 2.061 40.043 38.000 -0.031 0.000 1.250 75 I HN 0.037 nan 8.210 nan 0.000 0.446 76 E N 3.413 123.648 120.200 0.058 0.000 2.366 76 E HA 0.172 4.489 4.350 -0.055 0.000 0.266 76 E C -0.385 176.267 176.600 0.086 0.000 1.015 76 E CA -0.262 56.226 56.400 0.146 0.000 0.906 76 E CB 0.549 30.394 29.700 0.241 0.000 0.979 76 E HN 0.716 nan 8.360 nan 0.000 0.443 77 R N 3.926 124.489 120.500 0.105 0.000 2.583 77 R HA 0.107 4.414 4.340 -0.055 0.000 0.329 77 R C -1.014 175.293 176.300 0.011 0.000 1.166 77 R CA -0.667 55.440 56.100 0.011 0.000 1.264 77 R CB -0.545 29.795 30.300 0.067 0.000 1.324 77 R HN 0.401 nan 8.270 nan 0.000 0.684 78 Y N -0.539 119.819 120.300 0.095 0.000 2.357 78 Y HA 0.531 5.048 4.550 -0.055 0.000 0.340 78 Y C -2.263 173.631 175.900 -0.010 0.000 1.260 78 Y CA -3.042 55.086 58.100 0.046 0.000 1.425 78 Y CB -0.281 38.256 38.460 0.128 0.000 1.326 78 Y HN 0.012 nan 8.280 nan 0.000 0.580 79 P HA 0.090 nan 4.420 nan 0.000 0.262 79 P C 0.770 177.995 177.300 -0.124 0.000 1.182 79 P CA 1.986 65.035 63.100 -0.085 0.000 0.761 79 P CB 0.589 32.193 31.700 -0.161 0.000 0.795 80 G N 1.757 110.427 108.800 -0.217 0.000 2.176 80 G HA2 -0.246 3.681 3.960 -0.055 0.000 0.253 80 G HA3 -0.246 3.681 3.960 -0.055 0.000 0.253 80 G C 0.407 175.177 174.900 -0.217 0.000 0.979 80 G CA 0.335 45.312 45.100 -0.205 0.000 0.641 80 G HN 0.819 nan 8.290 nan 0.000 0.530 81 S N 0.094 115.567 115.700 -0.378 0.000 2.645 81 S HA 0.668 5.105 4.470 -0.055 0.000 0.266 81 S C -0.812 173.663 174.600 -0.208 0.000 1.258 81 S CA -0.495 57.427 58.200 -0.462 0.000 0.990 81 S CB 2.150 64.714 63.200 -1.060 0.000 0.967 81 S HN -0.022 nan 8.310 nan 0.000 0.556 82 P HA 0.098 nan 4.420 nan 0.000 0.219 82 P C 1.629 178.941 177.300 0.020 0.000 1.150 82 P CA 1.249 64.329 63.100 -0.033 0.000 0.814 82 P CB -0.432 31.252 31.700 -0.028 0.000 0.787 83 G N -0.558 108.215 108.800 -0.045 0.000 2.422 83 G HA2 -0.248 3.679 3.960 -0.055 0.000 0.218 83 G HA3 -0.248 3.679 3.960 -0.055 0.000 0.218 83 G C 1.831 176.747 174.900 0.026 0.000 1.140 83 G CA 0.932 46.027 45.100 -0.009 0.000 0.775 83 G HN 0.291 nan 8.290 nan 0.000 0.545 84 S N -0.663 115.039 115.700 0.003 0.000 2.356 84 S HA -0.182 4.255 4.470 -0.055 0.000 0.223 84 S C 2.085 176.787 174.600 0.169 0.000 1.032 84 S CA 1.515 59.777 58.200 0.104 0.000 1.005 84 S CB -0.450 62.761 63.200 0.018 0.000 0.867 84 S HN 0.503 nan 8.310 nan 0.000 0.449 85 Y N 1.986 122.288 120.300 0.004 0.000 2.145 85 Y HA -0.009 4.508 4.550 -0.055 0.000 0.286 85 Y C 2.408 178.300 175.900 -0.014 0.000 1.145 85 Y CA 1.362 59.458 58.100 -0.007 0.000 1.148 85 Y CB -0.955 37.485 38.460 -0.035 0.000 0.981 85 Y HN 0.304 nan 8.280 nan 0.000 0.507 86 A N 0.422 123.249 122.820 0.011 0.000 1.933 86 A HA -0.096 4.191 4.320 -0.055 0.000 0.218 86 A C 2.421 179.941 177.584 -0.106 0.000 1.175 86 A CA 1.825 53.818 52.037 -0.073 0.000 0.628 86 A CB -1.478 17.527 19.000 0.008 0.000 0.814 86 A HN 0.605 nan 8.150 nan 0.000 0.444 87 A N -0.202 122.594 122.820 -0.040 0.000 1.877 87 A HA -0.179 4.108 4.320 -0.055 0.000 0.216 87 A C 2.241 179.708 177.584 -0.194 0.000 1.186 87 A CA 1.852 53.876 52.037 -0.022 0.000 0.620 87 A CB -0.515 18.579 19.000 0.157 0.000 0.822 87 A HN 0.549 nan 8.150 nan 0.000 0.443 88 R N -0.883 119.448 120.500 -0.282 0.000 2.091 88 R HA -0.174 4.133 4.340 -0.055 0.000 0.238 88 R C 2.322 178.360 176.300 -0.436 0.000 1.136 88 R CA 1.740 57.549 56.100 -0.486 0.000 0.959 88 R CB -0.218 29.875 30.300 -0.346 0.000 0.856 88 R HN 0.509 nan 8.270 nan 0.000 0.437 89 Q N -0.641 118.905 119.800 -0.423 0.000 2.084 89 Q HA -0.210 4.098 4.340 -0.055 0.000 0.202 89 Q C 1.992 177.841 176.000 -0.252 0.000 0.978 89 Q CA 1.888 57.472 55.803 -0.365 0.000 0.844 89 Q CB -0.592 27.903 28.738 -0.405 0.000 0.898 89 Q HN 0.582 nan 8.270 nan 0.000 0.426 90 H N 0.723 119.619 119.070 -0.289 0.000 2.321 90 H HA -0.019 4.504 4.556 -0.055 0.000 0.300 90 H C 1.977 177.122 175.328 -0.304 0.000 1.087 90 H CA 1.625 57.527 56.048 -0.243 0.000 1.319 90 H CB -0.260 29.382 29.762 -0.201 0.000 1.379 90 H HN 0.135 nan 8.280 nan 0.000 0.501 91 I N -0.104 120.135 120.570 -0.552 0.000 2.179 91 I HA -0.314 3.823 4.170 -0.055 0.000 0.242 91 I C 2.443 178.185 176.117 -0.625 0.000 1.088 91 I CA 1.707 62.555 61.300 -0.753 0.000 1.357 91 I CB -0.257 37.141 38.000 -1.003 0.000 1.051 91 I HN 0.363 nan 8.210 nan 0.000 0.409 92 M N -0.402 118.903 119.600 -0.493 0.000 2.117 92 M HA -0.248 4.199 4.480 -0.055 0.000 0.262 92 M C 2.343 178.469 176.300 -0.290 0.000 1.065 92 M CA 1.813 56.898 55.300 -0.358 0.000 1.114 92 M CB -0.479 31.953 32.600 -0.281 0.000 1.361 92 M HN 0.239 nan 8.290 nan 0.000 0.408 93 Q N -0.210 119.422 119.800 -0.280 0.000 2.050 93 Q HA -0.121 4.186 4.340 -0.055 0.000 0.202 93 Q C 2.213 178.079 176.000 -0.223 0.000 0.980 93 Q CA 1.074 56.753 55.803 -0.206 0.000 0.840 93 Q CB -0.097 28.545 28.738 -0.160 0.000 0.898 93 Q HN 0.369 nan 8.270 nan 0.000 0.424 94 R N 0.316 120.613 120.500 -0.339 0.000 2.120 94 R HA -0.059 4.248 4.340 -0.055 0.000 0.234 94 R C 2.051 178.198 176.300 -0.256 0.000 1.123 94 R CA 1.029 56.945 56.100 -0.306 0.000 0.975 94 R CB -0.389 29.644 30.300 -0.446 0.000 0.866 94 R HN 0.384 nan 8.270 nan 0.000 0.446 95 I N 0.650 121.031 120.570 -0.315 0.000 2.333 95 I HA -0.198 3.939 4.170 -0.055 0.000 0.246 95 I C 2.234 178.257 176.117 -0.156 0.000 1.106 95 I CA 0.869 61.968 61.300 -0.335 0.000 1.411 95 I CB -0.243 37.470 38.000 -0.479 0.000 1.082 95 I HN 0.122 nan 8.210 nan 0.000 0.420 96 Q N 0.867 120.593 119.800 -0.124 0.000 2.234 96 Q HA -0.210 4.097 4.340 -0.055 0.000 0.206 96 Q C 2.056 178.051 176.000 -0.008 0.000 0.980 96 Q CA 1.251 57.031 55.803 -0.039 0.000 0.869 96 Q CB -0.190 28.515 28.738 -0.056 0.000 0.912 96 Q HN 0.572 nan 8.270 nan 0.000 0.436 97 R N 0.031 120.512 120.500 -0.032 0.000 2.307 97 R HA 0.063 4.370 4.340 -0.055 0.000 0.199 97 R C 0.394 176.710 176.300 0.027 0.000 1.000 97 R CA 0.089 56.184 56.100 -0.007 0.000 1.023 97 R CB -0.234 30.051 30.300 -0.024 0.000 0.908 97 R HN 0.087 nan 8.270 nan 0.000 0.473 98 L N 1.534 122.793 121.223 0.060 0.000 2.439 98 L HA 0.126 4.433 4.340 -0.055 0.000 0.261 98 L C 1.365 178.310 176.870 0.125 0.000 1.153 98 L CA -0.383 54.525 54.840 0.113 0.000 0.808 98 L CB 0.947 43.124 42.059 0.196 0.000 1.126 98 L HN 0.106 nan 8.230 nan 0.000 0.460 99 Q N 1.340 121.200 119.800 0.099 0.000 2.123 99 Q HA 0.038 4.345 4.340 -0.055 0.000 0.199 99 Q C 0.729 176.758 176.000 0.048 0.000 0.966 99 Q CA 0.653 56.494 55.803 0.063 0.000 0.845 99 Q CB 0.007 28.768 28.738 0.038 0.000 0.907 99 Q HN 0.782 nan 8.270 nan 0.000 0.439 100 A N 1.779 124.630 122.820 0.051 0.000 2.507 100 A HA -0.071 4.216 4.320 -0.055 0.000 0.235 100 A C -0.031 177.487 177.584 -0.110 0.000 1.070 100 A CA -0.026 51.952 52.037 -0.099 0.000 0.768 100 A CB 0.138 18.982 19.000 -0.260 0.000 1.011 100 A HN 0.118 nan 8.150 nan 0.000 0.502 101 D N 1.605 121.888 120.400 -0.194 0.000 2.688 101 D HA 0.197 4.804 4.640 -0.055 0.000 0.228 101 D C -0.712 175.526 176.300 -0.104 0.000 1.116 101 D CA -0.122 53.816 54.000 -0.103 0.000 1.023 101 D CB -0.536 40.209 40.800 -0.092 0.000 1.100 101 D HN 0.398 nan 8.370 nan 0.000 0.487 102 W N 1.290 122.589 121.300 -0.001 0.000 2.216 102 W HA 0.271 4.898 4.660 -0.055 0.000 0.326 102 W C 0.136 176.650 176.519 -0.009 0.000 1.319 102 W CA -0.738 56.605 57.345 -0.003 0.000 1.213 102 W CB 0.897 30.352 29.460 -0.008 0.000 1.171 102 W HN -0.100 nan 8.180 nan 0.000 0.557 103 V N 5.936 126.007 119.914 0.261 0.000 2.334 103 V HA 0.297 4.384 4.120 -0.055 0.000 0.281 103 V C -0.015 176.159 176.094 0.134 0.000 1.016 103 V CA -0.950 61.437 62.300 0.144 0.000 0.832 103 V CB 0.588 32.463 31.823 0.086 0.000 0.999 103 V HN 0.338 nan 8.190 nan 0.000 0.439 104 L N 5.274 126.547 121.223 0.084 0.000 2.292 104 L HA 0.585 4.892 4.340 -0.055 0.000 0.284 104 L C 0.116 177.003 176.870 0.028 0.000 1.065 104 L CA -0.083 54.779 54.840 0.036 0.000 0.806 104 L CB 1.200 43.249 42.059 -0.016 0.000 1.175 104 L HN 0.631 nan 8.230 nan 0.000 0.431 105 E N 3.813 124.030 120.200 0.028 0.000 2.292 105 E HA 0.472 4.789 4.350 -0.055 0.000 0.272 105 E C -1.286 175.342 176.600 0.046 0.000 0.881 105 E CA -0.780 55.643 56.400 0.039 0.000 0.754 105 E CB 2.805 32.534 29.700 0.048 0.000 1.201 105 E HN 0.269 nan 8.360 nan 0.000 0.425 106 I N 2.471 123.075 120.570 0.057 0.000 2.330 106 I HA 0.155 4.292 4.170 -0.055 0.000 0.289 106 I C -0.338 175.861 176.117 0.137 0.000 1.001 106 I CA -0.811 60.539 61.300 0.083 0.000 1.193 106 I CB 0.879 38.913 38.000 0.058 0.000 1.345 106 I HN 0.541 nan 8.210 nan 0.000 0.461 107 D N 5.462 125.982 120.400 0.201 0.000 2.456 107 D HA 0.233 4.840 4.640 -0.055 0.000 0.219 107 D C -0.491 176.022 176.300 0.355 0.000 1.126 107 D CA -0.005 54.161 54.000 0.276 0.000 0.890 107 D CB 0.714 41.703 40.800 0.315 0.000 1.025 107 D HN 0.371 nan 8.370 nan 0.000 0.511 108 T N 4.314 119.029 114.554 0.268 0.000 2.795 108 T HA 0.587 4.904 4.350 -0.055 0.000 0.282 108 T C -0.440 174.391 174.700 0.218 0.000 0.980 108 T CA -0.440 61.776 62.100 0.194 0.000 1.012 108 T CB 0.316 69.244 68.868 0.101 0.000 0.936 108 T HN 0.363 nan 8.240 nan 0.000 0.457 109 F N 0.856 120.782 119.950 -0.040 0.000 2.711 109 F HA 0.766 5.260 4.527 -0.055 0.000 0.313 109 F C -2.106 173.703 175.800 0.014 0.000 1.141 109 F CA -1.713 56.221 58.000 -0.109 0.000 0.941 109 F CB 0.899 39.587 39.000 -0.520 0.000 1.349 109 F HN 0.311 nan 8.300 nan 0.000 0.464 110 L N 1.869 123.149 121.223 0.096 0.000 2.331 110 L HA 0.768 5.075 4.340 -0.055 0.000 0.275 110 L C -0.210 176.762 176.870 0.170 0.000 1.022 110 L CA -0.788 54.077 54.840 0.043 0.000 0.812 110 L CB 1.853 43.895 42.059 -0.028 0.000 1.257 110 L HN 0.881 nan 8.230 nan 0.000 0.435 111 S N 1.045 116.840 115.700 0.159 0.000 2.541 111 S HA 0.354 4.791 4.470 -0.055 0.000 0.271 111 S C -1.083 173.599 174.600 0.137 0.000 1.133 111 S CA -0.669 57.640 58.200 0.180 0.000 0.876 111 S CB 1.943 65.324 63.200 0.302 0.000 1.105 111 S HN 0.540 nan 8.310 nan 0.000 0.470 112 Q N 1.778 121.645 119.800 0.112 0.000 2.352 112 Q HA 0.588 4.895 4.340 -0.055 0.000 0.260 112 Q C -0.076 176.074 176.000 0.252 0.000 0.976 112 Q CA 0.370 56.300 55.803 0.212 0.000 0.881 112 Q CB 0.816 29.668 28.738 0.190 0.000 1.235 112 Q HN 0.828 nan 8.270 nan 0.000 0.419 113 T N 0.071 114.713 114.554 0.146 0.000 2.841 113 T HA 0.529 4.847 4.350 -0.055 0.000 0.296 113 T C -2.206 172.445 174.700 -0.082 0.000 1.166 113 T CA -1.729 60.410 62.100 0.066 0.000 1.007 113 T CB 1.281 69.961 68.868 -0.313 0.000 1.253 113 T HN 0.416 nan 8.240 nan 0.000 0.511 114 P HA 0.029 nan 4.420 nan 0.000 0.223 114 P C 0.039 176.985 177.300 -0.591 0.000 1.144 114 P CA 0.884 63.762 63.100 -0.370 0.000 0.783 114 P CB -0.188 31.242 31.700 -0.451 0.000 0.771 115 Y N -1.259 118.888 120.300 -0.255 0.000 2.607 115 Y HA 0.452 4.969 4.550 -0.055 0.000 0.266 115 Y C 1.602 177.366 175.900 -0.227 0.000 1.178 115 Y CA 0.221 58.156 58.100 -0.275 0.000 1.226 115 Y CB -0.185 38.026 38.460 -0.415 0.000 1.144 115 Y HN -0.081 nan 8.280 nan 0.000 0.528 116 G N -0.465 108.288 108.800 -0.078 0.000 2.685 116 G HA2 -0.240 3.688 3.960 -0.055 0.000 0.387 116 G HA3 -0.240 3.688 3.960 -0.055 0.000 0.387 116 G C -0.621 174.327 174.900 0.080 0.000 1.324 116 G CA -1.144 43.926 45.100 -0.049 0.000 0.878 116 G HN 0.202 nan 8.290 nan 0.000 0.527 117 Y N 0.763 121.025 120.300 -0.063 0.000 2.610 117 Y HA 0.378 4.895 4.550 -0.055 0.000 0.332 117 Y C 1.636 177.474 175.900 -0.103 0.000 1.201 117 Y CA -0.002 58.070 58.100 -0.047 0.000 1.465 117 Y CB 0.438 38.883 38.460 -0.025 0.000 1.283 117 Y HN 0.467 nan 8.280 nan 0.000 0.563 118 R N 1.032 121.559 120.500 0.045 0.000 2.799 118 R HA 0.382 4.689 4.340 -0.055 0.000 0.270 118 R C -1.233 174.941 176.300 -0.209 0.000 1.010 118 R CA -0.968 55.028 56.100 -0.175 0.000 0.916 118 R CB 2.232 32.281 30.300 -0.419 0.000 1.228 118 R HN 0.525 nan 8.270 nan 0.000 0.469 119 S N 0.958 116.429 115.700 -0.382 0.000 2.525 119 S HA 0.716 5.153 4.470 -0.055 0.000 0.290 119 S C -1.228 172.994 174.600 -0.629 0.000 1.152 119 S CA -0.444 57.548 58.200 -0.347 0.000 1.072 119 S CB 0.452 63.522 63.200 -0.217 0.000 1.027 119 S HN 0.361 nan 8.310 nan 0.000 0.500 120 F N 1.334 120.912 119.950 -0.621 0.000 2.588 120 F HA 0.548 5.042 4.527 -0.055 0.000 0.314 120 F C 0.211 175.792 175.800 -0.364 0.000 1.069 120 F CA -0.807 56.865 58.000 -0.547 0.000 0.931 120 F CB 2.517 41.008 39.000 -0.847 0.000 1.260 120 F HN 0.393 nan 8.300 nan 0.000 0.465 121 S N 1.919 117.721 115.700 0.169 0.000 2.789 121 S HA 0.330 4.767 4.470 -0.055 0.000 0.286 121 S C -0.994 173.872 174.600 0.444 0.000 1.153 121 S CA -0.879 57.483 58.200 0.270 0.000 1.084 121 S CB 0.580 63.900 63.200 0.199 0.000 1.036 121 S HN 0.425 nan 8.310 nan 0.000 0.484 122 N N 2.222 121.212 118.700 0.483 0.000 2.525 122 N HA 0.413 5.121 4.740 -0.055 0.000 0.271 122 N C -0.537 175.147 175.510 0.290 0.000 1.194 122 N CA -0.025 53.309 53.050 0.475 0.000 0.964 122 N CB 0.714 39.478 38.487 0.462 0.000 1.126 122 N HN 0.504 nan 8.380 nan 0.000 0.452 123 I N 2.359 123.063 120.570 0.224 0.000 2.378 123 I HA 0.358 4.495 4.170 -0.055 0.000 0.291 123 I C -0.362 175.825 176.117 0.116 0.000 0.992 123 I CA -0.614 60.735 61.300 0.082 0.000 1.154 123 I CB 1.061 38.991 38.000 -0.116 0.000 1.315 123 I HN 0.224 nan 8.210 nan 0.000 0.448 124 I N 4.994 125.603 120.570 0.063 0.000 2.465 124 I HA 0.330 4.467 4.170 -0.055 0.000 0.291 124 I C -0.089 176.054 176.117 0.043 0.000 1.014 124 I CA -0.093 61.225 61.300 0.029 0.000 1.093 124 I CB 2.054 40.057 38.000 0.005 0.000 1.267 124 I HN 0.398 nan 8.210 nan 0.000 0.431 125 S N 3.812 119.543 115.700 0.053 0.000 2.596 125 S HA 0.720 5.157 4.470 -0.055 0.000 0.318 125 S C -0.727 174.054 174.600 0.301 0.000 1.097 125 S CA -0.317 57.947 58.200 0.107 0.000 1.080 125 S CB 0.546 63.680 63.200 -0.111 0.000 0.991 125 S HN 0.620 nan 8.310 nan 0.000 0.471 126 T N 5.540 120.299 114.554 0.342 0.000 2.841 126 T HA 0.484 4.801 4.350 -0.055 0.000 0.283 126 T C -0.596 174.192 174.700 0.146 0.000 1.000 126 T CA -0.561 61.674 62.100 0.225 0.000 0.977 126 T CB 1.019 69.872 68.868 -0.025 0.000 0.979 126 T HN 0.523 nan 8.240 nan 0.000 0.446 127 L N 3.336 124.525 121.223 -0.057 0.000 2.307 127 L HA 0.428 4.736 4.340 -0.055 0.000 0.282 127 L C 0.263 177.139 176.870 0.011 0.000 1.051 127 L CA -0.821 53.866 54.840 -0.254 0.000 0.804 127 L CB 0.481 42.217 42.059 -0.537 0.000 1.197 127 L HN 0.771 nan 8.230 nan 0.000 0.431 128 N N 2.349 121.042 118.700 -0.012 0.000 2.641 128 N HA -0.138 4.569 4.740 -0.055 0.000 0.267 128 N C -2.124 173.504 175.510 0.196 0.000 1.087 128 N CA -0.007 53.076 53.050 0.054 0.000 0.731 128 N CB -0.644 37.840 38.487 -0.005 0.000 0.886 128 N HN 0.464 nan 8.380 nan 0.000 0.547 129 P HA -0.178 nan 4.420 nan 0.000 0.217 129 P C 1.558 178.991 177.300 0.222 0.000 1.148 129 P CA 1.823 64.994 63.100 0.117 0.000 0.828 129 P CB -0.018 31.718 31.700 0.061 0.000 0.783 130 T N -4.256 110.381 114.554 0.138 0.000 3.129 130 T HA 0.375 4.693 4.350 -0.055 0.000 0.251 130 T C 0.896 175.608 174.700 0.020 0.000 1.117 130 T CA -0.122 62.026 62.100 0.080 0.000 1.034 130 T CB -0.758 68.103 68.868 -0.012 0.000 0.968 130 T HN 0.068 nan 8.240 nan 0.000 0.526 131 A N 1.679 124.548 122.820 0.082 0.000 2.511 131 A HA 0.289 4.576 4.320 -0.055 0.000 0.242 131 A C 1.401 178.975 177.584 -0.016 0.000 1.069 131 A CA -0.303 51.688 52.037 -0.078 0.000 0.763 131 A CB 0.254 19.116 19.000 -0.229 0.000 1.001 131 A HN 0.465 nan 8.150 nan 0.000 0.498 132 K N 1.169 121.408 120.400 -0.268 0.000 2.097 132 K HA -0.102 4.185 4.320 -0.055 0.000 0.206 132 K C 0.386 176.912 176.600 -0.122 0.000 1.049 132 K CA 1.206 57.214 56.287 -0.467 0.000 0.933 132 K CB -0.026 31.769 32.500 -1.174 0.000 0.717 132 K HN 0.708 nan 8.250 nan 0.000 0.442 133 R N 0.137 120.550 120.500 -0.144 0.000 2.711 133 R HA 0.376 4.684 4.340 -0.055 0.000 0.284 133 R C -1.052 175.095 176.300 -0.255 0.000 0.968 133 R CA -0.633 55.468 56.100 0.001 0.000 0.924 133 R CB 1.670 31.987 30.300 0.028 0.000 1.162 133 R HN 0.069 nan 8.270 nan 0.000 0.465 134 H N 0.405 119.484 119.070 0.015 0.000 2.806 134 H HA 0.296 4.819 4.556 -0.055 0.000 0.367 134 H C -1.310 173.962 175.328 -0.094 0.000 1.136 134 H CA -0.863 55.160 56.048 -0.041 0.000 1.178 134 H CB 1.739 31.470 29.762 -0.051 0.000 1.718 134 H HN 0.254 nan 8.280 nan 0.000 0.540 135 L N 3.154 124.348 121.223 -0.049 0.000 2.305 135 L HA 0.516 4.824 4.340 -0.055 0.000 0.281 135 L C -1.168 175.629 176.870 -0.122 0.000 1.085 135 L CA -0.283 54.407 54.840 -0.249 0.000 0.813 135 L CB 0.614 42.428 42.059 -0.409 0.000 1.157 135 L HN 0.441 nan 8.230 nan 0.000 0.436 136 V N 6.575 126.391 119.914 -0.164 0.000 2.448 136 V HA 0.458 4.545 4.120 -0.055 0.000 0.295 136 V C -0.003 175.986 176.094 -0.175 0.000 1.025 136 V CA -0.608 61.603 62.300 -0.149 0.000 0.859 136 V CB 1.402 33.117 31.823 -0.180 0.000 0.988 136 V HN 0.649 nan 8.190 nan 0.000 0.431 137 L N 4.209 125.330 121.223 -0.170 0.000 2.317 137 L HA 0.968 5.275 4.340 -0.055 0.000 0.281 137 L C 0.149 176.855 176.870 -0.273 0.000 1.024 137 L CA -0.392 54.337 54.840 -0.185 0.000 0.810 137 L CB 1.801 43.769 42.059 -0.152 0.000 1.240 137 L HN 0.792 nan 8.230 nan 0.000 0.427 138 A N 1.886 124.568 122.820 -0.230 0.000 2.594 138 A HA 0.901 5.188 4.320 -0.055 0.000 0.291 138 A C -0.930 176.587 177.584 -0.112 0.000 1.105 138 A CA -0.490 51.388 52.037 -0.266 0.000 0.694 138 A CB 1.818 20.734 19.000 -0.141 0.000 1.291 138 A HN 0.973 nan 8.150 nan 0.000 0.410 139 C N -0.904 118.363 119.300 -0.055 0.000 3.249 139 C HA 0.877 5.304 4.460 -0.055 0.000 0.350 139 C C -0.855 174.344 174.990 0.348 0.000 1.431 139 C CA -0.555 58.544 59.018 0.134 0.000 1.209 139 C CB 0.507 28.259 27.740 0.019 0.000 1.546 139 C HN 1.714 nan 8.230 nan 0.000 0.450 140 H N -0.739 118.529 119.070 0.330 0.000 2.472 140 H HA 0.671 5.194 4.556 -0.055 0.000 0.338 140 H C -0.192 175.347 175.328 0.350 0.000 1.133 140 H CA -0.263 56.014 56.048 0.381 0.000 1.216 140 H CB 0.884 30.826 29.762 0.299 0.000 1.497 140 H HN 0.916 nan 8.280 nan 0.000 0.500 141 Y N 0.782 121.280 120.300 0.329 0.000 2.444 141 Y HA 0.201 4.718 4.550 -0.055 0.000 0.249 141 Y C -0.306 175.728 175.900 0.222 0.000 1.134 141 Y CA -0.792 57.427 58.100 0.197 0.000 1.261 141 Y CB -0.021 38.547 38.460 0.180 0.000 1.143 141 Y HN 0.666 nan 8.280 nan 0.000 0.523 142 D N 1.825 122.146 120.400 -0.132 0.000 2.358 142 D HA 0.235 4.842 4.640 -0.055 0.000 0.244 142 D C -0.178 176.257 176.300 0.225 0.000 1.163 142 D CA 0.090 54.057 54.000 -0.056 0.000 0.945 142 D CB 1.694 42.464 40.800 -0.050 0.000 1.152 142 D HN 0.298 nan 8.370 nan 0.000 0.451 143 S N -1.018 114.807 115.700 0.210 0.000 2.536 143 S HA 0.363 4.800 4.470 -0.055 0.000 0.298 143 S C -0.205 174.574 174.600 0.299 0.000 1.083 143 S CA -1.159 57.238 58.200 0.328 0.000 0.995 143 S CB 2.022 65.391 63.200 0.282 0.000 1.058 143 S HN 0.567 nan 8.310 nan 0.000 0.488 144 K N 1.415 121.992 120.400 0.296 0.000 2.451 144 K HA 0.040 4.327 4.320 -0.055 0.000 0.280 144 K C -0.816 175.643 176.600 -0.237 0.000 1.020 144 K CA -0.346 55.835 56.287 -0.176 0.000 1.008 144 K CB 0.081 32.189 32.500 -0.654 0.000 0.917 144 K HN 0.700 nan 8.250 nan 0.000 0.478 145 Y N 5.163 125.187 120.300 -0.460 0.000 2.544 145 Y HA 0.186 4.703 4.550 -0.055 0.000 0.330 145 Y C -1.342 174.130 175.900 -0.714 0.000 1.136 145 Y CA 0.284 58.090 58.100 -0.490 0.000 1.417 145 Y CB 0.193 38.313 38.460 -0.566 0.000 1.229 145 Y HN 0.436 nan 8.280 nan 0.000 0.532 146 F N 3.506 122.683 119.950 -1.288 0.000 2.581 146 F HA 0.310 4.804 4.527 -0.056 0.000 0.311 146 F C -0.173 175.079 175.800 -0.913 0.000 1.113 146 F CA -0.972 56.451 58.000 -0.961 0.000 0.935 146 F CB 1.633 40.364 39.000 -0.448 0.000 1.232 146 F HN 0.504 nan 8.300 nan 0.000 0.445 147 S N 1.775 117.230 115.700 -0.408 0.000 2.585 147 S HA 0.273 4.710 4.470 -0.055 0.000 0.273 147 S C -0.259 174.425 174.600 0.139 0.000 1.339 147 S CA -0.653 57.474 58.200 -0.123 0.000 1.028 147 S CB 0.255 63.470 63.200 0.024 0.000 0.906 147 S HN 0.501 nan 8.310 nan 0.000 0.528 148 H N 0.602 119.723 119.070 0.086 0.000 2.897 148 H HA 0.220 4.743 4.556 -0.055 0.000 0.347 148 H C -0.735 174.710 175.328 0.196 0.000 1.068 148 H CA -0.252 55.872 56.048 0.126 0.000 1.426 148 H CB 0.052 29.870 29.762 0.093 0.000 1.410 148 H HN 0.827 nan 8.280 nan 0.000 0.597 149 W N 3.398 124.760 121.300 0.103 0.000 2.647 149 W HA 0.257 4.885 4.660 -0.053 0.000 0.328 149 W C -0.462 176.070 176.519 0.021 0.000 1.018 149 W CA -0.685 56.684 57.345 0.040 0.000 1.245 149 W CB 0.406 29.862 29.460 -0.007 0.000 1.356 149 W HN 0.799 nan 8.180 nan 0.000 0.443 150 N N 6.079 124.465 118.700 -0.523 0.000 2.714 150 N HA -0.342 4.365 4.740 -0.055 0.000 0.252 150 N C 0.017 175.401 175.510 -0.210 0.000 1.014 150 N CA 0.875 53.604 53.050 -0.535 0.000 0.735 150 N CB -0.787 37.090 38.487 -1.017 0.000 0.924 150 N HN 0.711 nan 8.380 nan 0.000 0.540 151 N N -1.650 117.003 118.700 -0.080 0.000 2.828 151 N HA -0.180 4.527 4.740 -0.055 0.000 0.248 151 N C -0.567 174.924 175.510 -0.031 0.000 1.044 151 N CA 1.294 54.324 53.050 -0.034 0.000 0.851 151 N CB -0.531 37.926 38.487 -0.050 0.000 1.136 151 N HN 0.576 nan 8.380 nan 0.000 0.572 152 R N 0.237 120.761 120.500 0.040 0.000 2.486 152 R HA 0.640 4.947 4.340 -0.055 0.000 0.286 152 R C -0.109 176.200 176.300 0.014 0.000 0.999 152 R CA -0.602 55.532 56.100 0.056 0.000 0.993 152 R CB 1.810 32.217 30.300 0.178 0.000 1.084 152 R HN -0.158 nan 8.270 nan 0.000 0.487 153 V N 3.347 123.232 119.914 -0.048 0.000 2.604 153 V HA 0.269 4.357 4.120 -0.055 0.000 0.305 153 V C -0.697 175.441 176.094 0.074 0.000 1.043 153 V CA -0.831 61.439 62.300 -0.050 0.000 0.888 153 V CB 1.649 33.348 31.823 -0.207 0.000 0.995 153 V HN 0.557 nan 8.190 nan 0.000 0.429 154 F N 5.526 125.495 119.950 0.031 0.000 2.445 154 F HA 0.427 4.920 4.527 -0.056 0.000 0.359 154 F C 0.893 176.738 175.800 0.076 0.000 1.101 154 F CA -0.097 57.924 58.000 0.035 0.000 1.177 154 F CB 1.416 40.497 39.000 0.136 0.000 1.110 154 F HN 0.329 nan 8.300 nan 0.000 0.522 155 V N 3.334 122.894 119.914 -0.590 0.000 3.477 155 V HA 0.387 4.475 4.120 -0.055 0.000 0.297 155 V C 0.975 176.707 176.094 -0.602 0.000 1.433 155 V CA 0.173 62.218 62.300 -0.426 0.000 1.052 155 V CB -0.347 31.342 31.823 -0.224 0.000 0.895 155 V HN 1.241 nan 8.190 nan 0.000 0.438 156 G N 1.341 109.368 108.800 -1.288 0.000 2.369 156 G HA2 -0.159 3.768 3.960 -0.055 0.000 0.286 156 G HA3 -0.159 3.768 3.960 -0.055 0.000 0.286 156 G C 1.004 175.745 174.900 -0.265 0.000 0.938 156 G CA 0.770 45.462 45.100 -0.681 0.000 1.271 156 G HN 1.423 nan 8.290 nan 0.000 0.488 157 A N 0.796 123.470 122.820 -0.243 0.000 1.883 157 A HA 0.014 4.301 4.320 -0.055 0.000 0.217 157 A C 2.669 180.199 177.584 -0.091 0.000 1.186 157 A CA 2.754 54.698 52.037 -0.155 0.000 0.624 157 A CB -0.653 18.272 19.000 -0.126 0.000 0.822 157 A HN 1.652 nan 8.150 nan 0.000 0.444 158 T N -3.547 110.990 114.554 -0.029 0.000 3.067 158 T HA 0.074 4.391 4.350 -0.055 0.000 0.261 158 T C 0.310 175.036 174.700 0.043 0.000 1.110 158 T CA 1.004 63.113 62.100 0.016 0.000 1.113 158 T CB -0.024 68.882 68.868 0.063 0.000 0.917 158 T HN 0.272 nan 8.240 nan 0.000 0.499 159 D N 0.884 121.322 120.400 0.064 0.000 2.441 159 D HA 0.381 4.988 4.640 -0.055 0.000 0.287 159 D C -0.780 175.563 176.300 0.071 0.000 1.198 159 D CA -0.510 53.583 54.000 0.156 0.000 0.894 159 D CB 0.453 41.452 40.800 0.333 0.000 1.070 159 D HN 0.071 nan 8.370 nan 0.000 0.499 160 S N 1.072 116.630 115.700 -0.237 0.000 2.474 160 S HA 0.375 4.812 4.470 -0.055 0.000 0.224 160 S C 1.258 175.789 174.600 -0.115 0.000 1.209 160 S CA -0.107 57.973 58.200 -0.199 0.000 1.212 160 S CB 0.986 63.984 63.200 -0.338 0.000 1.137 160 S HN 0.475 nan 8.310 nan 0.000 0.446 161 A N 0.831 123.598 122.820 -0.088 0.000 1.908 161 A HA -0.034 4.254 4.320 -0.055 0.000 0.218 161 A C 2.036 179.571 177.584 -0.081 0.000 1.181 161 A CA 1.661 53.654 52.037 -0.074 0.000 0.627 161 A CB -0.607 18.323 19.000 -0.118 0.000 0.818 161 A HN 0.446 nan 8.150 nan 0.000 0.445 162 V N 0.335 120.189 119.914 -0.100 0.000 2.261 162 V HA -0.151 3.936 4.120 -0.055 0.000 0.246 162 V C -0.059 176.013 176.094 -0.036 0.000 1.047 162 V CA 2.516 64.755 62.300 -0.102 0.000 1.015 162 V CB -1.384 30.382 31.823 -0.094 0.000 0.642 162 V HN 0.337 nan 8.190 nan 0.000 0.446 163 P HA -0.162 nan 4.420 nan 0.000 0.216 163 P C 1.873 179.187 177.300 0.024 0.000 1.153 163 P CA 1.824 64.928 63.100 0.007 0.000 0.858 163 P CB -0.194 31.513 31.700 0.012 0.000 0.789 164 C N -0.726 118.612 119.300 0.063 0.000 2.413 164 C HA -0.127 4.300 4.460 -0.055 0.000 0.277 164 C C 2.893 177.972 174.990 0.148 0.000 1.228 164 C CA 1.454 60.590 59.018 0.196 0.000 1.731 164 C CB -1.816 26.053 27.740 0.215 0.000 2.042 164 C HN 0.236 nan 8.230 nan 0.000 0.468 165 A N -0.160 122.689 122.820 0.049 0.000 1.972 165 A HA -0.191 4.097 4.320 -0.055 0.000 0.219 165 A C 2.105 179.703 177.584 0.024 0.000 1.169 165 A CA 1.890 53.937 52.037 0.016 0.000 0.635 165 A CB -0.563 18.399 19.000 -0.063 0.000 0.810 165 A HN 0.655 nan 8.150 nan 0.000 0.446 166 M N -1.467 118.145 119.600 0.021 0.000 2.175 166 M HA -0.116 4.332 4.480 -0.055 0.000 0.264 166 M C 2.325 178.641 176.300 0.026 0.000 1.063 166 M CA 1.602 56.919 55.300 0.027 0.000 1.119 166 M CB -0.404 32.209 32.600 0.022 0.000 1.377 166 M HN 0.410 nan 8.290 nan 0.000 0.415 167 M N -0.089 119.524 119.600 0.021 0.000 2.132 167 M HA -0.157 4.290 4.480 -0.055 0.000 0.263 167 M C 2.036 178.351 176.300 0.026 0.000 1.065 167 M CA 1.442 56.738 55.300 -0.006 0.000 1.122 167 M CB -0.321 32.214 32.600 -0.109 0.000 1.365 167 M HN 0.258 nan 8.290 nan 0.000 0.411 168 L N -0.420 120.835 121.223 0.053 0.000 2.056 168 L HA -0.194 4.113 4.340 -0.055 0.000 0.207 168 L C 2.512 179.378 176.870 -0.006 0.000 1.078 168 L CA 1.141 55.971 54.840 -0.016 0.000 0.749 168 L CB -0.724 41.299 42.059 -0.060 0.000 0.901 168 L HN 0.277 nan 8.230 nan 0.000 0.433 169 E N 1.001 121.215 120.200 0.023 0.000 2.106 169 E HA -0.234 4.084 4.350 -0.055 0.000 0.192 169 E C 2.111 178.744 176.600 0.054 0.000 0.984 169 E CA 1.194 57.619 56.400 0.041 0.000 0.806 169 E CB -0.303 29.431 29.700 0.056 0.000 0.750 169 E HN 0.408 nan 8.360 nan 0.000 0.458 170 L N -0.243 121.013 121.223 0.056 0.000 2.017 170 L HA -0.070 4.237 4.340 -0.055 0.000 0.208 170 L C 2.322 179.258 176.870 0.109 0.000 1.073 170 L CA 1.805 56.692 54.840 0.078 0.000 0.745 170 L CB -0.565 41.538 42.059 0.073 0.000 0.894 170 L HN 0.232 nan 8.230 nan 0.000 0.432 171 A N -0.034 122.848 122.820 0.103 0.000 1.908 171 A HA -0.267 4.020 4.320 -0.055 0.000 0.218 171 A C 2.488 180.171 177.584 0.165 0.000 1.181 171 A CA 1.922 54.070 52.037 0.185 0.000 0.627 171 A CB -0.712 18.293 19.000 0.007 0.000 0.818 171 A HN 0.541 nan 8.150 nan 0.000 0.445 172 R N -0.459 120.092 120.500 0.085 0.000 2.061 172 R HA -0.087 4.220 4.340 -0.055 0.000 0.230 172 R C 2.391 178.741 176.300 0.082 0.000 1.140 172 R CA 1.487 57.632 56.100 0.075 0.000 0.940 172 R CB -0.506 29.819 30.300 0.042 0.000 0.839 172 R HN 0.420 nan 8.270 nan 0.000 0.429 173 A N 1.053 123.919 122.820 0.077 0.000 1.940 173 A HA -0.117 4.170 4.320 -0.055 0.000 0.219 173 A C 1.977 179.607 177.584 0.077 0.000 1.176 173 A CA 1.316 53.396 52.037 0.072 0.000 0.631 173 A CB -0.346 18.697 19.000 0.071 0.000 0.814 173 A HN 0.389 nan 8.150 nan 0.000 0.446 174 L N -0.812 120.469 121.223 0.096 0.000 2.700 174 L HA 0.088 4.395 4.340 -0.055 0.000 0.234 174 L C 1.511 178.437 176.870 0.092 0.000 1.156 174 L CA 0.151 55.045 54.840 0.090 0.000 0.946 174 L CB -0.161 41.958 42.059 0.101 0.000 1.216 174 L HN 0.248 nan 8.230 nan 0.000 0.493 175 D N 1.634 122.098 120.400 0.107 0.000 2.126 175 D HA -0.279 4.328 4.640 -0.055 0.000 0.190 175 D C 2.137 178.471 176.300 0.058 0.000 1.001 175 D CA 1.627 55.693 54.000 0.110 0.000 0.841 175 D CB 0.257 41.125 40.800 0.113 0.000 0.949 175 D HN 0.182 nan 8.370 nan 0.000 0.446 176 K N 0.072 120.500 120.400 0.046 0.000 2.057 176 K HA -0.179 4.108 4.320 -0.055 0.000 0.207 176 K C 2.077 178.686 176.600 0.016 0.000 1.049 176 K CA 1.294 57.597 56.287 0.027 0.000 0.931 176 K CB 0.036 32.551 32.500 0.026 0.000 0.714 176 K HN 0.033 nan 8.250 nan 0.000 0.440 177 K N 0.450 120.864 120.400 0.023 0.000 2.057 177 K HA -0.066 4.222 4.320 -0.055 0.000 0.206 177 K C 2.066 178.663 176.600 -0.005 0.000 1.050 177 K CA 1.236 57.532 56.287 0.014 0.000 0.935 177 K CB -0.054 32.462 32.500 0.027 0.000 0.715 177 K HN 0.145 nan 8.250 nan 0.000 0.439 178 L N 0.727 121.946 121.223 -0.007 0.000 2.201 178 L HA -0.144 4.163 4.340 -0.055 0.000 0.212 178 L C 2.249 179.053 176.870 -0.109 0.000 1.105 178 L CA 0.235 55.035 54.840 -0.066 0.000 0.775 178 L CB -0.346 41.671 42.059 -0.070 0.000 0.913 178 L HN 0.170 nan 8.230 nan 0.000 0.440 179 L N 0.293 121.476 121.223 -0.067 0.000 2.127 179 L HA -0.214 4.093 4.340 -0.055 0.000 0.211 179 L C 2.749 179.581 176.870 -0.064 0.000 1.089 179 L CA 2.088 56.888 54.840 -0.068 0.000 0.757 179 L CB -0.599 41.443 42.059 -0.029 0.000 0.899 179 L HN 0.364 nan 8.230 nan 0.000 0.434 180 S N -1.520 114.152 115.700 -0.047 0.000 2.500 180 S HA -0.140 4.297 4.470 -0.055 0.000 0.239 180 S C 1.843 176.410 174.600 -0.054 0.000 0.989 180 S CA 1.096 59.272 58.200 -0.040 0.000 0.951 180 S CB -0.813 62.374 63.200 -0.023 0.000 0.759 180 S HN 0.546 nan 8.310 nan 0.000 0.523 181 L N 0.395 121.570 121.223 -0.080 0.000 2.492 181 L HA 0.205 4.512 4.340 -0.055 0.000 0.223 181 L C 1.622 178.433 176.870 -0.097 0.000 1.132 181 L CA 0.240 55.023 54.840 -0.093 0.000 0.850 181 L CB -0.307 41.675 42.059 -0.128 0.000 0.966 181 L HN 0.303 nan 8.230 nan 0.000 0.454 190 D N 2.531 122.859 120.400 -0.121 0.000 2.600 190 D HA 0.293 4.901 4.640 -0.055 0.000 0.226 190 D C -0.832 175.340 176.300 -0.212 0.000 1.119 190 D CA 0.040 53.939 54.000 -0.168 0.000 1.051 190 D CB -0.087 40.591 40.800 -0.203 0.000 1.106 190 D HN 0.263 nan 8.370 nan 0.000 0.491 191 L N 1.279 122.375 121.223 -0.212 0.000 2.409 191 L HA 0.614 4.922 4.340 -0.055 0.000 0.272 191 L C -0.790 175.928 176.870 -0.254 0.000 0.980 191 L CA -0.217 54.473 54.840 -0.250 0.000 0.826 191 L CB 1.883 43.814 42.059 -0.214 0.000 1.268 191 L HN 0.060 nan 8.230 nan 0.000 0.407 192 S N 3.296 118.770 115.700 -0.376 0.000 2.998 192 S HA 0.807 5.244 4.470 -0.055 0.000 0.323 192 S C -1.765 172.798 174.600 -0.061 0.000 1.141 192 S CA -0.495 57.566 58.200 -0.233 0.000 0.873 192 S CB 1.008 64.075 63.200 -0.222 0.000 1.315 192 S HN 0.745 nan 8.310 nan 0.000 0.637 193 L N 1.965 123.233 121.223 0.075 0.000 2.362 193 L HA 0.712 5.019 4.340 -0.055 0.000 0.271 193 L C -0.809 176.206 176.870 0.241 0.000 1.002 193 L CA -0.036 54.886 54.840 0.137 0.000 0.818 193 L CB 1.774 43.881 42.059 0.080 0.000 1.298 193 L HN 0.767 nan 8.230 nan 0.000 0.420 194 Q N 3.553 123.462 119.800 0.182 0.000 2.359 194 Q HA 0.669 4.976 4.340 -0.055 0.000 0.274 194 Q C -2.121 173.901 176.000 0.037 0.000 1.074 194 Q CA -0.716 55.159 55.803 0.121 0.000 0.810 194 Q CB 2.077 30.758 28.738 -0.095 0.000 1.342 194 Q HN 0.741 nan 8.270 nan 0.000 0.427 195 L N 4.316 125.535 121.223 -0.007 0.000 2.362 195 L HA 0.620 4.927 4.340 -0.055 0.000 0.275 195 L C -0.748 175.915 176.870 -0.345 0.000 0.998 195 L CA -0.771 53.919 54.840 -0.249 0.000 0.820 195 L CB 1.809 43.679 42.059 -0.315 0.000 1.270 195 L HN 0.584 nan 8.230 nan 0.000 0.415 196 I N 2.472 122.714 120.570 -0.547 0.000 2.465 196 I HA 0.386 4.524 4.170 -0.055 0.000 0.291 196 I C -1.102 174.561 176.117 -0.755 0.000 1.014 196 I CA -0.307 60.649 61.300 -0.574 0.000 1.093 196 I CB 1.994 39.535 38.000 -0.764 0.000 1.267 196 I HN 0.356 nan 8.210 nan 0.000 0.431 197 F N 5.757 125.541 119.950 -0.278 0.000 2.382 197 F HA 0.452 4.946 4.527 -0.054 0.000 0.361 197 F C -0.221 175.685 175.800 0.176 0.000 1.109 197 F CA -0.555 57.431 58.000 -0.025 0.000 1.031 197 F CB 0.706 39.680 39.000 -0.043 0.000 1.234 197 F HN 0.170 nan 8.300 nan 0.000 0.445 198 F N 1.641 121.868 119.950 0.461 0.000 2.399 198 F HA 0.237 4.731 4.527 -0.055 0.000 0.342 198 F C 0.675 176.702 175.800 0.379 0.000 1.106 198 F CA -0.363 57.888 58.000 0.419 0.000 1.196 198 F CB 0.487 39.675 39.000 0.313 0.000 1.163 198 F HN 0.353 nan 8.300 nan 0.000 0.547 199 D N 0.405 121.125 120.400 0.534 0.000 2.332 199 D HA 0.387 4.994 4.640 -0.055 0.000 0.252 199 D C 0.786 177.286 176.300 0.332 0.000 1.050 199 D CA 0.213 54.332 54.000 0.197 0.000 0.970 199 D CB 1.523 42.511 40.800 0.314 0.000 1.141 199 D HN 0.730 nan 8.370 nan 0.000 0.485 200 G N 1.803 110.777 108.800 0.290 0.000 2.283 200 G HA2 -0.313 3.614 3.960 -0.055 0.000 0.280 200 G HA3 -0.313 3.614 3.960 -0.055 0.000 0.280 200 G C 0.903 175.944 174.900 0.235 0.000 1.029 200 G CA 0.872 46.186 45.100 0.356 0.000 0.840 200 G HN 0.609 nan 8.290 nan 0.000 0.505 201 E N -0.097 120.144 120.200 0.068 0.000 2.072 201 E HA -0.089 4.229 4.350 -0.055 0.000 0.191 201 E C 0.989 177.545 176.600 -0.074 0.000 0.985 201 E CA 0.822 57.177 56.400 -0.076 0.000 0.801 201 E CB 0.034 29.520 29.700 -0.357 0.000 0.750 201 E HN 0.681 nan 8.360 nan 0.000 0.452 202 E N 0.506 120.632 120.200 -0.124 0.000 2.390 202 E HA 0.256 4.574 4.350 -0.055 0.000 0.261 202 E C -0.369 176.198 176.600 -0.056 0.000 1.076 202 E CA -0.047 56.293 56.400 -0.101 0.000 0.905 202 E CB 1.061 30.647 29.700 -0.190 0.000 0.984 202 E HN 0.198 nan 8.360 nan 0.000 0.427 203 A N 2.063 124.871 122.820 -0.020 0.000 2.371 203 A HA 0.201 4.488 4.320 -0.055 0.000 0.257 203 A C 0.462 177.990 177.584 -0.094 0.000 1.089 203 A CA -0.273 51.781 52.037 0.029 0.000 0.794 203 A CB -0.011 19.026 19.000 0.062 0.000 1.029 203 A HN 0.604 nan 8.150 nan 0.000 0.488 204 F N 0.936 120.959 119.950 0.122 0.000 2.259 204 F HA -0.022 4.473 4.527 -0.054 0.000 0.298 204 F C 1.315 177.117 175.800 0.004 0.000 1.088 204 F CA 1.263 59.320 58.000 0.095 0.000 1.358 204 F CB -0.228 38.894 39.000 0.203 0.000 1.040 204 F HN 0.414 nan 8.300 nan 0.000 0.505 205 L N -2.282 119.001 121.223 0.100 0.000 2.665 205 L HA 0.261 4.569 4.340 -0.055 0.000 0.201 205 L C 0.320 177.083 176.870 -0.179 0.000 1.805 205 L CA -0.846 53.958 54.840 -0.060 0.000 3.015 205 L CB -0.419 41.625 42.059 -0.024 0.000 2.866 205 L HN -0.199 nan 8.230 nan 0.000 0.765 206 H N -1.292 117.805 119.070 0.045 0.000 2.496 206 H HA 0.084 4.607 4.556 -0.054 0.000 0.342 206 H C -1.184 174.224 175.328 0.134 0.000 1.170 206 H CA -0.934 55.179 56.048 0.108 0.000 1.274 206 H CB 1.191 31.041 29.762 0.146 0.000 1.538 206 H HN 0.369 nan 8.280 nan 0.000 0.542 207 W N 2.902 124.348 121.300 0.244 0.000 2.343 207 W HA 0.128 4.757 4.660 -0.051 0.000 0.337 207 W C -0.247 176.336 176.519 0.107 0.000 1.320 207 W CA 0.537 57.973 57.345 0.153 0.000 1.290 207 W CB 0.271 29.839 29.460 0.180 0.000 1.206 207 W HN 0.471 nan 8.180 nan 0.000 0.565 208 S N 4.319 119.244 115.700 -1.291 0.000 2.607 208 S HA 0.520 4.957 4.470 -0.055 0.000 0.273 208 S C -2.310 171.303 174.600 -1.644 0.000 1.148 208 S CA -1.380 55.938 58.200 -1.468 0.000 0.833 208 S CB 2.171 65.030 63.200 -0.568 0.000 1.130 208 S HN 0.282 nan 8.310 nan 0.000 0.470 209 P HA -0.080 nan 4.420 nan 0.000 0.216 209 P C 0.823 177.883 177.300 -0.401 0.000 1.150 209 P CA 1.455 64.245 63.100 -0.518 0.000 0.837 209 P CB -0.005 31.556 31.700 -0.232 0.000 0.786 210 Q N -1.565 118.011 119.800 -0.372 0.000 2.398 210 Q HA 0.047 4.354 4.340 -0.055 0.000 0.204 210 Q C 0.392 176.189 176.000 -0.340 0.000 0.932 210 Q CA 0.660 56.293 55.803 -0.284 0.000 0.916 210 Q CB -0.312 28.327 28.738 -0.165 0.000 1.024 210 Q HN 0.167 nan 8.270 nan 0.000 0.504 211 D N 0.818 120.992 120.400 -0.376 0.000 2.460 211 D HA 0.362 4.969 4.640 -0.055 0.000 0.268 211 D C -1.132 174.971 176.300 -0.328 0.000 1.153 211 D CA -0.281 53.581 54.000 -0.230 0.000 0.929 211 D CB 0.009 40.790 40.800 -0.033 0.000 1.015 211 D HN 0.089 nan 8.370 nan 0.000 0.502 212 S N 1.122 116.465 115.700 -0.595 0.000 2.735 212 S HA 0.153 4.590 4.470 -0.055 0.000 0.276 212 S C -0.253 174.091 174.600 -0.426 0.000 0.957 212 S CA -0.886 57.134 58.200 -0.301 0.000 0.933 212 S CB -0.281 62.894 63.200 -0.042 0.000 1.182 212 S HN 0.458 nan 8.310 nan 0.000 0.459 213 L N 0.288 121.413 121.223 -0.163 0.000 3.678 213 L HA -0.276 4.032 4.340 -0.055 0.000 0.425 213 L C 0.856 177.613 176.870 -0.188 0.000 1.240 213 L CA 0.698 55.445 54.840 -0.155 0.000 0.876 213 L CB -2.365 39.603 42.059 -0.151 0.000 1.766 213 L HN 0.822 nan 8.230 nan 0.000 0.917 214 Y N 0.361 120.594 120.300 -0.112 0.000 2.114 214 Y HA -0.145 4.373 4.550 -0.054 0.000 0.284 214 Y C 2.455 178.347 175.900 -0.013 0.000 1.143 214 Y CA 2.036 60.025 58.100 -0.184 0.000 1.135 214 Y CB -0.396 37.670 38.460 -0.656 0.000 0.980 214 Y HN 0.376 nan 8.280 nan 0.000 0.499 215 G N -0.760 108.234 108.800 0.323 0.000 2.402 215 G HA2 -0.253 3.674 3.960 -0.055 0.000 0.216 215 G HA3 -0.253 3.674 3.960 -0.055 0.000 0.216 215 G C 1.817 176.879 174.900 0.269 0.000 1.162 215 G CA 1.275 46.659 45.100 0.473 0.000 0.777 215 G HN 0.479 nan 8.290 nan 0.000 0.539 216 S N 0.500 116.180 115.700 -0.035 0.000 2.387 216 S HA 0.004 4.441 4.470 -0.055 0.000 0.226 216 S C 2.226 176.688 174.600 -0.229 0.000 1.026 216 S CA 0.803 58.852 58.200 -0.251 0.000 0.972 216 S CB -0.276 62.494 63.200 -0.716 0.000 0.814 216 S HN 0.397 nan 8.310 nan 0.000 0.477 217 R N 0.310 120.675 120.500 -0.225 0.000 2.092 217 R HA -0.060 4.247 4.340 -0.055 0.000 0.231 217 R C 2.581 178.718 176.300 -0.271 0.000 1.119 217 R CA 1.479 57.420 56.100 -0.266 0.000 0.970 217 R CB -0.633 29.537 30.300 -0.216 0.000 0.864 217 R HN 0.652 nan 8.270 nan 0.000 0.440 218 H N 0.720 119.567 119.070 -0.372 0.000 2.326 218 H HA -0.113 4.410 4.556 -0.055 0.000 0.301 218 H C 2.020 177.136 175.328 -0.354 0.000 1.081 218 H CA 1.504 57.239 56.048 -0.522 0.000 1.334 218 H CB 0.107 29.127 29.762 -1.236 0.000 1.385 218 H HN 0.091 nan 8.280 nan 0.000 0.504 219 L N 1.347 122.444 121.223 -0.211 0.000 2.056 219 L HA -0.036 4.271 4.340 -0.055 0.000 0.207 219 L C 2.792 179.555 176.870 -0.178 0.000 1.078 219 L CA 1.956 56.755 54.840 -0.069 0.000 0.749 219 L CB -1.202 41.092 42.059 0.391 0.000 0.901 219 L HN 0.349 nan 8.230 nan 0.000 0.433 220 A N -0.527 122.026 122.820 -0.445 0.000 1.908 220 A HA -0.150 4.137 4.320 -0.055 0.000 0.218 220 A C 2.439 179.756 177.584 -0.445 0.000 1.181 220 A CA 1.955 53.500 52.037 -0.820 0.000 0.627 220 A CB -1.157 17.023 19.000 -1.368 0.000 0.818 220 A HN 0.551 nan 8.150 nan 0.000 0.445 221 A N -0.483 122.096 122.820 -0.402 0.000 1.930 221 A HA -0.129 4.158 4.320 -0.055 0.000 0.217 221 A C 2.134 179.552 177.584 -0.276 0.000 1.175 221 A CA 1.908 53.761 52.037 -0.306 0.000 0.627 221 A CB -0.397 18.431 19.000 -0.286 0.000 0.815 221 A HN 0.569 nan 8.150 nan 0.000 0.443 222 K N -0.788 119.399 120.400 -0.354 0.000 2.057 222 K HA -0.044 4.243 4.320 -0.055 0.000 0.206 222 K C 2.021 178.527 176.600 -0.158 0.000 1.050 222 K CA 1.513 57.631 56.287 -0.282 0.000 0.935 222 K CB -0.237 32.027 32.500 -0.393 0.000 0.715 222 K HN 0.475 nan 8.250 nan 0.000 0.439 223 M N 0.202 119.725 119.600 -0.128 0.000 2.229 223 M HA -0.082 4.365 4.480 -0.055 0.000 0.264 223 M C 2.202 178.446 176.300 -0.093 0.000 1.063 223 M CA 1.366 56.627 55.300 -0.065 0.000 1.114 223 M CB -0.097 32.519 32.600 0.026 0.000 1.387 223 M HN 0.254 nan 8.290 nan 0.000 0.420 224 A N -0.020 122.720 122.820 -0.133 0.000 2.067 224 A HA -0.091 4.197 4.320 -0.055 0.000 0.219 224 A C 1.981 179.492 177.584 -0.122 0.000 1.158 224 A CA 1.749 53.698 52.037 -0.147 0.000 0.661 224 A CB -0.525 18.382 19.000 -0.155 0.000 0.801 224 A HN 0.550 nan 8.150 nan 0.000 0.452 225 S N -1.511 114.128 115.700 -0.102 0.000 2.601 225 S HA 0.267 4.704 4.470 -0.055 0.000 0.244 225 S C 0.009 174.584 174.600 -0.040 0.000 1.001 225 S CA -0.172 57.987 58.200 -0.069 0.000 0.984 225 S CB -0.111 63.046 63.200 -0.071 0.000 0.842 225 S HN 0.146 nan 8.310 nan 0.000 0.474 226 T N 4.747 119.281 114.554 -0.034 0.000 2.772 226 T HA 0.478 4.795 4.350 -0.055 0.000 0.288 226 T C -2.915 171.815 174.700 0.049 0.000 0.994 226 T CA -1.476 60.628 62.100 0.007 0.000 0.951 226 T CB 1.424 70.296 68.868 0.005 0.000 0.933 226 T HN 0.073 nan 8.240 nan 0.000 0.447 227 P HA 0.221 nan 4.420 nan 0.000 0.266 227 P C -0.759 176.659 177.300 0.198 0.000 1.195 227 P CA 0.053 63.221 63.100 0.114 0.000 0.768 227 P CB 0.361 32.112 31.700 0.085 0.000 0.838 228 H N 2.220 121.366 119.070 0.126 0.000 3.029 228 H HA 0.390 4.913 4.556 -0.055 0.000 0.358 228 H C -2.789 172.687 175.328 0.248 0.000 1.129 228 H CA -1.912 54.225 56.048 0.148 0.000 1.230 228 H CB 1.585 31.442 29.762 0.157 0.000 1.827 228 H HN 0.202 nan 8.280 nan 0.000 0.530 229 P HA 0.184 nan 4.420 nan 0.000 0.275 229 P C -2.604 174.566 177.300 -0.218 0.000 1.266 229 P CA -1.579 61.052 63.100 -0.783 0.000 0.793 229 P CB -0.222 31.100 31.700 -0.630 0.000 1.074 230 P HA -0.014 nan 4.420 nan 0.000 0.260 230 P C 1.021 178.309 177.300 -0.020 0.000 1.172 230 P CA 1.924 65.012 63.100 -0.019 0.000 0.760 230 P CB -0.559 31.135 31.700 -0.010 0.000 0.773 231 G N 1.942 110.748 108.800 0.010 0.000 2.175 231 G HA2 -0.182 3.746 3.960 -0.055 0.000 0.244 231 G HA3 -0.182 3.746 3.960 -0.055 0.000 0.244 231 G C 0.470 175.388 174.900 0.031 0.000 0.982 231 G CA -0.062 45.047 45.100 0.015 0.000 0.641 231 G HN 0.844 nan 8.290 nan 0.000 0.527 232 A N -0.054 122.793 122.820 0.045 0.000 2.483 232 A HA 0.656 4.943 4.320 -0.055 0.000 0.238 232 A C 1.377 179.011 177.584 0.083 0.000 1.070 232 A CA 1.048 53.137 52.037 0.086 0.000 0.770 232 A CB 0.201 19.290 19.000 0.148 0.000 1.008 232 A HN 0.501 nan 8.150 nan 0.000 0.497 233 R N 1.494 122.046 120.500 0.086 0.000 2.112 233 R HA 0.095 4.402 4.340 -0.055 0.000 0.216 233 R C 1.212 177.557 176.300 0.076 0.000 1.080 233 R CA 1.039 57.181 56.100 0.069 0.000 0.996 233 R CB 0.296 30.631 30.300 0.057 0.000 0.902 233 R HN 0.772 nan 8.270 nan 0.000 0.449 234 G N 0.796 109.657 108.800 0.101 0.000 4.596 234 G HA2 0.043 3.970 3.960 -0.055 0.000 0.276 234 G HA3 0.043 3.970 3.960 -0.055 0.000 0.276 234 G C -0.260 174.738 174.900 0.163 0.000 1.013 234 G CA -0.204 44.957 45.100 0.101 0.000 0.778 234 G HN 0.219 nan 8.290 nan 0.000 0.389 235 T N -1.125 113.564 114.554 0.226 0.000 2.887 235 T HA 0.742 5.059 4.350 -0.055 0.000 0.288 235 T C 0.072 174.924 174.700 0.252 0.000 1.021 235 T CA -0.207 62.134 62.100 0.403 0.000 1.000 235 T CB 2.165 71.254 68.868 0.369 0.000 1.034 235 T HN 0.478 nan 8.240 nan 0.000 0.467 236 S N 1.491 117.168 115.700 -0.039 0.000 2.766 236 S HA 0.358 4.795 4.470 -0.055 0.000 0.307 236 S C 1.068 175.690 174.600 0.035 0.000 1.121 236 S CA -0.965 57.174 58.200 -0.102 0.000 0.980 236 S CB 1.393 64.382 63.200 -0.353 0.000 1.159 236 S HN 0.756 nan 8.310 nan 0.000 0.546 237 Q N -0.258 119.558 119.800 0.026 0.000 2.234 237 Q HA -0.017 4.290 4.340 -0.055 0.000 0.206 237 Q C 1.788 177.785 176.000 -0.005 0.000 0.980 237 Q CA 1.311 57.084 55.803 -0.050 0.000 0.869 237 Q CB -0.583 28.081 28.738 -0.123 0.000 0.912 237 Q HN 0.627 nan 8.270 nan 0.000 0.436 238 L N -0.633 120.556 121.223 -0.056 0.000 2.093 238 L HA -0.183 4.124 4.340 -0.055 0.000 0.208 238 L C 1.928 178.856 176.870 0.098 0.000 1.085 238 L CA 1.275 56.125 54.840 0.016 0.000 0.755 238 L CB -0.545 41.498 42.059 -0.027 0.000 0.904 238 L HN 0.398 nan 8.230 nan 0.000 0.435 239 H N -0.893 118.236 119.070 0.099 0.000 2.456 239 H HA -0.091 4.432 4.556 -0.055 0.000 0.296 239 H C 2.177 177.612 175.328 0.178 0.000 1.079 239 H CA 0.580 56.651 56.048 0.038 0.000 1.322 239 H CB -0.015 29.692 29.762 -0.092 0.000 1.388 239 H HN 0.383 nan 8.280 nan 0.000 0.538 240 G N 0.245 109.331 108.800 0.477 0.000 2.744 240 G HA2 -0.042 3.885 3.960 -0.055 0.000 0.211 240 G HA3 -0.042 3.885 3.960 -0.055 0.000 0.211 240 G C 0.499 175.583 174.900 0.307 0.000 1.143 240 G CA -0.186 45.261 45.100 0.577 0.000 0.788 240 G HN 0.198 nan 8.290 nan 0.000 0.534 241 M N 1.378 121.094 119.600 0.194 0.000 2.264 241 M HA 0.197 4.644 4.480 -0.055 0.000 0.340 241 M C 0.385 176.742 176.300 0.094 0.000 1.420 241 M CA -0.333 55.029 55.300 0.104 0.000 1.254 241 M CB 1.250 33.882 32.600 0.053 0.000 1.575 241 M HN -0.092 nan 8.290 nan 0.000 0.452 242 D N 2.041 122.483 120.400 0.071 0.000 2.117 242 D HA 0.008 4.615 4.640 -0.055 0.000 0.197 242 D C -0.232 176.072 176.300 0.007 0.000 0.987 242 D CA 1.403 55.442 54.000 0.064 0.000 0.829 242 D CB 0.347 41.169 40.800 0.038 0.000 0.961 242 D HN 0.368 nan 8.370 nan 0.000 0.460 243 L N -0.716 120.444 121.223 -0.105 0.000 2.592 243 L HA 0.363 4.670 4.340 -0.055 0.000 0.258 243 L C -2.219 174.554 176.870 -0.163 0.000 0.926 243 L CA -0.862 53.899 54.840 -0.132 0.000 0.885 243 L CB 1.666 43.551 42.059 -0.289 0.000 1.380 243 L HN -0.164 nan 8.230 nan 0.000 0.415 244 L N 5.593 126.746 121.223 -0.118 0.000 2.276 244 L HA 0.697 5.004 4.340 -0.055 0.000 0.286 244 L C -1.212 175.593 176.870 -0.108 0.000 1.024 244 L CA -0.225 54.523 54.840 -0.154 0.000 0.826 244 L CB 1.512 43.458 42.059 -0.189 0.000 1.211 244 L HN 0.389 nan 8.230 nan 0.000 0.422 245 V N 6.645 126.479 119.914 -0.133 0.000 2.318 245 V HA 0.320 4.407 4.120 -0.055 0.000 0.271 245 V C -0.223 175.829 176.094 -0.070 0.000 1.030 245 V CA -0.497 61.735 62.300 -0.113 0.000 0.844 245 V CB 1.105 32.813 31.823 -0.193 0.000 1.015 245 V HN 0.634 nan 8.190 nan 0.000 0.460 246 L N 7.230 128.458 121.223 0.008 0.000 2.265 246 L HA 0.606 4.913 4.340 -0.055 0.000 0.289 246 L C -0.673 176.276 176.870 0.131 0.000 1.033 246 L CA -0.015 54.871 54.840 0.076 0.000 0.814 246 L CB 1.116 43.233 42.059 0.097 0.000 1.203 246 L HN 0.424 nan 8.230 nan 0.000 0.423 247 L N 5.841 127.113 121.223 0.082 0.000 2.289 247 L HA 0.857 5.164 4.340 -0.055 0.000 0.285 247 L C 0.040 176.992 176.870 0.138 0.000 1.049 247 L CA 0.089 54.978 54.840 0.082 0.000 0.804 247 L CB 1.242 43.312 42.059 0.018 0.000 1.195 247 L HN 0.818 nan 8.230 nan 0.000 0.428 248 A N 3.090 126.005 122.820 0.159 0.000 2.566 248 A HA 0.695 4.983 4.320 -0.055 0.000 0.297 248 A C -0.201 177.451 177.584 0.114 0.000 1.059 248 A CA -0.633 51.501 52.037 0.160 0.000 0.691 248 A CB 1.063 20.203 19.000 0.233 0.000 1.282 248 A HN 0.641 nan 8.150 nan 0.000 0.401 249 L N 0.970 122.250 121.223 0.094 0.000 3.634 249 L HA -0.203 4.104 4.340 -0.055 0.000 0.423 249 L C -0.362 176.548 176.870 0.065 0.000 1.253 249 L CA 0.365 55.242 54.840 0.062 0.000 0.885 249 L CB -1.915 40.113 42.059 -0.051 0.000 1.789 249 L HN 0.618 nan 8.230 nan 0.000 0.904 250 I N -0.354 120.266 120.570 0.083 0.000 2.437 250 I HA 0.581 4.718 4.170 -0.055 0.000 0.298 250 I C 1.262 177.408 176.117 0.048 0.000 0.984 250 I CA 0.669 62.023 61.300 0.091 0.000 1.214 250 I CB 1.633 39.712 38.000 0.132 0.000 1.365 250 I HN 0.296 nan 8.210 nan 0.000 0.469 251 G N 3.751 112.574 108.800 0.038 0.000 2.551 251 G HA2 -0.063 3.864 3.960 -0.055 0.000 0.186 251 G HA3 -0.063 3.864 3.960 -0.055 0.000 0.186 251 G C 0.143 175.077 174.900 0.057 0.000 1.002 251 G CA -0.032 45.096 45.100 0.048 0.000 0.723 251 G HN 0.851 nan 8.290 nan 0.000 0.481 252 A N 0.746 123.586 122.820 0.033 0.000 2.272 252 A HA 0.812 5.099 4.320 -0.055 0.000 0.275 252 A C -2.212 175.381 177.584 0.014 0.000 1.096 252 A CA -1.009 51.050 52.037 0.036 0.000 0.822 252 A CB 0.214 19.237 19.000 0.038 0.000 1.088 252 A HN 0.125 nan 8.150 nan 0.000 0.495 253 P HA 0.143 nan 4.420 nan 0.000 0.271 253 P C -0.652 176.659 177.300 0.019 0.000 1.218 253 P CA -0.074 63.048 63.100 0.038 0.000 0.780 253 P CB 0.216 31.944 31.700 0.046 0.000 0.901 254 N N -1.070 117.665 118.700 0.058 0.000 2.714 254 N HA -0.122 4.585 4.740 -0.055 0.000 0.252 254 N C -2.014 173.486 175.510 -0.016 0.000 1.014 254 N CA 0.399 53.489 53.050 0.068 0.000 0.735 254 N CB -1.709 36.798 38.487 0.032 0.000 0.924 254 N HN 0.426 nan 8.380 nan 0.000 0.540 255 P HA 0.152 nan 4.420 nan 0.000 0.272 255 P C -0.096 177.009 177.300 -0.325 0.000 1.223 255 P CA 0.245 63.141 63.100 -0.341 0.000 0.784 255 P CB 0.861 32.198 31.700 -0.605 0.000 0.923 256 T N -0.743 113.573 114.554 -0.396 0.000 2.890 256 T HA 0.546 4.864 4.350 -0.055 0.000 0.295 256 T C -0.659 173.878 174.700 -0.273 0.000 0.993 256 T CA -0.596 61.392 62.100 -0.188 0.000 0.979 256 T CB -0.065 68.809 68.868 0.009 0.000 0.967 256 T HN 0.060 nan 8.240 nan 0.000 0.441 257 F N 5.220 125.170 119.950 0.001 0.000 2.391 257 F HA 0.481 4.976 4.527 -0.054 0.000 0.359 257 F C -1.885 173.923 175.800 0.014 0.000 1.122 257 F CA -2.308 55.696 58.000 0.007 0.000 1.120 257 F CB 1.458 40.456 39.000 -0.003 0.000 1.142 257 F HN 0.383 nan 8.300 nan 0.000 0.483 258 P HA 0.092 nan 4.420 nan 0.000 0.281 258 P C -1.078 175.560 177.300 -1.103 0.000 1.264 258 P CA -0.750 61.696 63.100 -1.091 0.000 0.824 258 P CB 1.107 31.774 31.700 -1.721 0.000 1.092 259 N N 0.695 118.561 118.700 -1.390 0.000 2.602 259 N HA 0.143 4.850 4.740 -0.055 0.000 0.238 259 N C 0.481 175.529 175.510 -0.769 0.000 1.084 259 N CA -0.367 51.866 53.050 -1.362 0.000 0.952 259 N CB -0.311 37.285 38.487 -1.485 0.000 1.244 259 N HN 0.198 nan 8.380 nan 0.000 0.512 260 F N 2.098 121.715 119.950 -0.556 0.000 2.206 260 F HA 0.087 4.586 4.527 -0.046 0.000 0.298 260 F C 0.130 175.437 175.800 -0.822 0.000 1.090 260 F CA 0.681 58.215 58.000 -0.776 0.000 1.323 260 F CB 0.141 38.365 39.000 -1.294 0.000 1.028 260 F HN 0.310 nan 8.300 nan 0.000 0.492 261 F N -0.225 119.845 119.950 0.200 0.000 2.529 261 F HA 0.360 4.857 4.527 -0.049 0.000 0.320 261 F C -1.645 174.219 175.800 0.107 0.000 1.118 261 F CA -3.079 55.015 58.000 0.156 0.000 0.915 261 F CB 0.798 39.903 39.000 0.175 0.000 1.161 261 F HN -0.364 nan 8.300 nan 0.000 0.445 262 P HA -0.152 nan 4.420 nan 0.000 0.220 262 P C 0.677 178.083 177.300 0.177 0.000 1.148 262 P CA 1.401 64.597 63.100 0.160 0.000 0.803 262 P CB 0.106 31.875 31.700 0.117 0.000 0.782 263 N N 0.060 118.889 118.700 0.214 0.000 2.461 263 N HA -0.048 4.659 4.740 -0.055 0.000 0.188 263 N C 0.872 176.533 175.510 0.252 0.000 1.134 263 N CA 0.673 53.833 53.050 0.182 0.000 0.878 263 N CB -0.875 37.693 38.487 0.135 0.000 0.972 263 N HN 0.155 nan 8.380 nan 0.000 0.456 264 S N -3.064 112.830 115.700 0.322 0.000 2.780 264 S HA 0.521 4.958 4.470 -0.055 0.000 0.248 264 S C 1.532 176.363 174.600 0.384 0.000 1.036 264 S CA -0.098 58.359 58.200 0.429 0.000 1.061 264 S CB 0.066 63.539 63.200 0.455 0.000 1.037 264 S HN 0.309 nan 8.310 nan 0.000 0.584 265 A N 3.923 126.897 122.820 0.256 0.000 1.948 265 A HA -0.187 4.100 4.320 -0.055 0.000 0.220 265 A C 2.340 180.032 177.584 0.180 0.000 1.177 265 A CA 1.738 53.894 52.037 0.198 0.000 0.636 265 A CB -0.820 18.239 19.000 0.097 0.000 0.815 265 A HN 0.761 nan 8.150 nan 0.000 0.449 266 R N -1.871 118.652 120.500 0.038 0.000 2.148 266 R HA -0.146 4.161 4.340 -0.055 0.000 0.227 266 R C 1.799 177.995 176.300 -0.174 0.000 1.103 266 R CA 1.431 57.448 56.100 -0.138 0.000 0.983 266 R CB -0.555 29.547 30.300 -0.331 0.000 0.874 266 R HN 0.660 nan 8.270 nan 0.000 0.451 267 W N 0.209 121.674 121.300 0.275 0.000 2.523 267 W HA 0.086 4.713 4.660 -0.055 0.000 0.278 267 W C 1.927 178.610 176.519 0.273 0.000 1.236 267 W CA -0.261 57.302 57.345 0.364 0.000 1.306 267 W CB -0.223 29.511 29.460 0.457 0.000 1.101 267 W HN -0.006 nan 8.180 nan 0.000 0.577 268 F N 1.832 121.942 119.950 0.266 0.000 2.171 268 F HA -0.183 4.310 4.527 -0.056 0.000 0.300 268 F C 2.041 177.885 175.800 0.073 0.000 1.090 268 F CA 1.943 60.014 58.000 0.118 0.000 1.293 268 F CB -0.292 38.783 39.000 0.125 0.000 1.013 268 F HN -0.147 nan 8.300 nan 0.000 0.486 269 E N -0.260 120.091 120.200 0.252 0.000 2.153 269 E HA -0.199 4.118 4.350 -0.055 0.000 0.194 269 E C 2.229 178.845 176.600 0.026 0.000 0.988 269 E CA 0.670 57.145 56.400 0.124 0.000 0.811 269 E CB -0.060 29.701 29.700 0.102 0.000 0.746 269 E HN 0.220 nan 8.360 nan 0.000 0.466 270 R N 0.504 121.059 120.500 0.092 0.000 2.081 270 R HA -0.090 4.218 4.340 -0.055 0.000 0.235 270 R C 2.392 178.738 176.300 0.078 0.000 1.131 270 R CA 0.880 57.066 56.100 0.143 0.000 0.960 270 R CB -0.839 29.681 30.300 0.365 0.000 0.856 270 R HN 0.263 nan 8.270 nan 0.000 0.436 271 L N 0.992 122.171 121.223 -0.073 0.000 2.042 271 L HA -0.236 4.071 4.340 -0.055 0.000 0.210 271 L C 2.623 179.223 176.870 -0.449 0.000 1.076 271 L CA 1.506 56.060 54.840 -0.477 0.000 0.749 271 L CB -0.434 40.866 42.059 -1.264 0.000 0.893 271 L HN 0.252 nan 8.230 nan 0.000 0.432 272 Q N -0.452 119.135 119.800 -0.356 0.000 2.050 272 Q HA -0.206 4.101 4.340 -0.055 0.000 0.202 272 Q C 2.460 178.485 176.000 0.040 0.000 0.980 272 Q CA 1.606 57.365 55.803 -0.073 0.000 0.840 272 Q CB -0.314 28.429 28.738 0.009 0.000 0.898 272 Q HN 0.577 nan 8.270 nan 0.000 0.424 273 A N 0.986 123.817 122.820 0.019 0.000 1.902 273 A HA -0.180 4.108 4.320 -0.055 0.000 0.217 273 A C 2.049 179.694 177.584 0.103 0.000 1.181 273 A CA 1.181 53.252 52.037 0.057 0.000 0.623 273 A CB -0.626 18.389 19.000 0.025 0.000 0.818 273 A HN 0.294 nan 8.150 nan 0.000 0.443 274 I N -0.718 119.894 120.570 0.071 0.000 2.202 274 I HA -0.252 3.885 4.170 -0.055 0.000 0.242 274 I C 2.594 178.772 176.117 0.101 0.000 1.091 274 I CA 1.777 63.127 61.300 0.082 0.000 1.368 274 I CB -0.378 37.669 38.000 0.078 0.000 1.058 274 I HN 0.574 nan 8.210 nan 0.000 0.410 275 E N 0.611 120.876 120.200 0.108 0.000 2.085 275 E HA -0.351 3.966 4.350 -0.055 0.000 0.194 275 E C 2.152 178.846 176.600 0.156 0.000 0.994 275 E CA 1.836 58.324 56.400 0.147 0.000 0.801 275 E CB -0.171 29.693 29.700 0.274 0.000 0.743 275 E HN 0.571 nan 8.360 nan 0.000 0.453 276 H N -0.147 118.984 119.070 0.101 0.000 2.321 276 H HA -0.114 4.408 4.556 -0.056 0.000 0.300 276 H C 2.069 177.473 175.328 0.127 0.000 1.087 276 H CA 2.054 58.170 56.048 0.113 0.000 1.319 276 H CB 0.073 29.881 29.762 0.077 0.000 1.379 276 H HN 0.158 nan 8.280 nan 0.000 0.501 277 E N 0.267 120.594 120.200 0.212 0.000 2.107 277 E HA -0.084 4.234 4.350 -0.055 0.000 0.191 277 E C 2.234 178.866 176.600 0.053 0.000 0.982 277 E CA 1.021 57.500 56.400 0.132 0.000 0.809 277 E CB -0.268 29.506 29.700 0.124 0.000 0.756 277 E HN 0.578 nan 8.360 nan 0.000 0.459 278 L N 0.226 121.480 121.223 0.050 0.000 2.083 278 L HA -0.199 4.108 4.340 -0.055 0.000 0.209 278 L C 2.724 179.577 176.870 -0.028 0.000 1.083 278 L CA 1.562 56.409 54.840 0.011 0.000 0.752 278 L CB -0.713 41.353 42.059 0.013 0.000 0.899 278 L HN 0.391 nan 8.230 nan 0.000 0.433 279 H N 0.579 119.583 119.070 -0.109 0.000 2.270 279 H HA -0.171 4.355 4.556 -0.051 0.000 0.299 279 H C 2.006 177.279 175.328 -0.092 0.000 1.077 279 H CA 1.701 57.682 56.048 -0.112 0.000 1.294 279 H CB 0.289 30.004 29.762 -0.079 0.000 1.371 279 H HN 0.258 nan 8.280 nan 0.000 0.491 280 E N 0.867 121.019 120.200 -0.080 0.000 2.160 280 E HA -0.125 4.192 4.350 -0.055 0.000 0.195 280 E C 2.460 179.003 176.600 -0.095 0.000 0.991 280 E CA 0.498 56.840 56.400 -0.096 0.000 0.810 280 E CB -0.228 29.442 29.700 -0.050 0.000 0.742 280 E HN 0.546 nan 8.360 nan 0.000 0.466 281 L N -0.286 120.894 121.223 -0.072 0.000 2.610 281 L HA 0.077 4.385 4.340 -0.055 0.000 0.232 281 L C 1.237 178.061 176.870 -0.077 0.000 1.149 281 L CA 0.411 55.219 54.840 -0.053 0.000 0.872 281 L CB -0.325 41.720 42.059 -0.023 0.000 0.992 281 L HN 0.183 nan 8.230 nan 0.000 0.447 282 G N 0.433 109.150 108.800 -0.138 0.000 2.176 282 G HA2 -0.287 3.640 3.960 -0.055 0.000 0.252 282 G HA3 -0.287 3.640 3.960 -0.055 0.000 0.252 282 G C 0.557 175.403 174.900 -0.089 0.000 1.024 282 G CA 0.202 45.220 45.100 -0.136 0.000 0.755 282 G HN 0.380 nan 8.290 nan 0.000 0.507 283 L N -0.835 120.340 121.223 -0.080 0.000 2.607 283 L HA 0.439 4.746 4.340 -0.055 0.000 0.228 283 L C 1.234 178.085 176.870 -0.032 0.000 1.123 283 L CA 0.030 54.846 54.840 -0.040 0.000 0.890 283 L CB 0.028 42.075 42.059 -0.019 0.000 1.103 283 L HN 0.214 nan 8.230 nan 0.000 0.468 284 L N -0.296 120.892 121.223 -0.059 0.000 2.313 284 L HA 0.503 4.810 4.340 -0.055 0.000 0.268 284 L C -0.355 176.531 176.870 0.027 0.000 1.010 284 L CA -0.868 53.952 54.840 -0.034 0.000 0.814 284 L CB 1.818 43.772 42.059 -0.176 0.000 1.304 284 L HN -0.181 nan 8.230 nan 0.000 0.441 285 K N 0.443 120.895 120.400 0.087 0.000 2.270 285 K HA 0.284 4.571 4.320 -0.055 0.000 0.255 285 K C -1.007 175.689 176.600 0.160 0.000 0.936 285 K CA -0.271 56.076 56.287 0.100 0.000 0.809 285 K CB 1.003 33.551 32.500 0.079 0.000 1.131 285 K HN 0.469 nan 8.250 nan 0.000 0.427 286 D N 2.613 123.092 120.400 0.131 0.000 2.735 286 D HA -0.253 4.354 4.640 -0.055 0.000 0.235 286 D C -1.158 175.260 176.300 0.197 0.000 1.175 286 D CA 1.122 55.202 54.000 0.132 0.000 0.683 286 D CB -0.998 39.868 40.800 0.110 0.000 1.008 286 D HN 0.601 nan 8.370 nan 0.000 0.416 287 H N -0.665 118.461 119.070 0.093 0.000 2.806 287 H HA 0.556 5.080 4.556 -0.052 0.000 0.367 287 H C -0.741 174.655 175.328 0.114 0.000 1.136 287 H CA -0.205 55.893 56.048 0.083 0.000 1.178 287 H CB 1.805 31.638 29.762 0.118 0.000 1.718 287 H HN 0.136 nan 8.280 nan 0.000 0.540 288 S N 3.975 119.408 115.700 -0.445 0.000 2.599 288 S HA 0.343 4.780 4.470 -0.055 0.000 0.287 288 S C 1.032 175.243 174.600 -0.649 0.000 1.105 288 S CA -0.947 57.064 58.200 -0.315 0.000 0.899 288 S CB 1.601 64.707 63.200 -0.157 0.000 1.100 288 S HN 0.588 nan 8.310 nan 0.000 0.482 289 L N 0.668 121.564 121.223 -0.545 0.000 2.093 289 L HA -0.013 4.294 4.340 -0.055 0.000 0.208 289 L C 2.518 179.246 176.870 -0.236 0.000 1.085 289 L CA 1.053 55.652 54.840 -0.402 0.000 0.755 289 L CB -0.493 41.396 42.059 -0.284 0.000 0.904 289 L HN 0.714 nan 8.230 nan 0.000 0.435 290 E N 0.473 120.562 120.200 -0.184 0.000 2.118 290 E HA -0.141 4.176 4.350 -0.055 0.000 0.195 290 E C 1.721 178.234 176.600 -0.145 0.000 0.992 290 E CA 1.304 57.630 56.400 -0.124 0.000 0.804 290 E CB -0.195 29.451 29.700 -0.091 0.000 0.741 290 E HN 0.445 nan 8.360 nan 0.000 0.458 291 G N 1.972 110.641 108.800 -0.217 0.000 3.814 291 G HA2 0.072 4.000 3.960 -0.055 0.000 0.293 291 G HA3 0.072 4.000 3.960 -0.055 0.000 0.293 291 G C 0.306 175.011 174.900 -0.325 0.000 1.243 291 G CA -0.563 44.414 45.100 -0.204 0.000 1.053 291 G HN 0.075 nan 8.290 nan 0.000 0.562 292 R N -1.143 119.166 120.500 -0.319 0.000 2.694 292 R HA 0.164 4.472 4.340 -0.055 0.000 0.268 292 R C 0.147 176.374 176.300 -0.122 0.000 1.061 292 R CA -0.250 55.648 56.100 -0.338 0.000 1.133 292 R CB 0.540 30.773 30.300 -0.111 0.000 1.020 292 R HN 0.121 nan 8.270 nan 0.000 0.475 293 Y N 0.581 120.932 120.300 0.086 0.000 2.286 293 Y HA 0.101 4.617 4.550 -0.057 0.000 0.293 293 Y C 0.455 176.239 175.900 -0.194 0.000 1.124 293 Y CA 0.133 58.183 58.100 -0.084 0.000 1.178 293 Y CB -0.072 38.309 38.460 -0.132 0.000 1.010 293 Y HN 0.360 nan 8.280 nan 0.000 0.536 294 F N 2.119 122.292 119.950 0.372 0.000 2.303 294 F HA 0.357 4.851 4.527 -0.055 0.000 0.368 294 F C 0.133 176.146 175.800 0.355 0.000 1.105 294 F CA -1.154 57.012 58.000 0.278 0.000 1.153 294 F CB 0.263 39.156 39.000 -0.178 0.000 1.362 294 F HN -0.094 nan 8.300 nan 0.000 0.511 295 Q N 1.488 121.647 119.800 0.599 0.000 2.214 295 Q HA 0.301 4.608 4.340 -0.055 0.000 0.251 295 Q C -0.454 175.880 176.000 0.558 0.000 0.936 295 Q CA -1.054 55.044 55.803 0.491 0.000 0.894 295 Q CB 1.311 30.280 28.738 0.385 0.000 1.252 295 Q HN 0.423 nan 8.270 nan 0.000 0.448 296 N N 2.263 121.191 118.700 0.381 0.000 2.819 296 N HA 0.137 4.844 4.740 -0.055 0.000 0.284 296 N C -1.279 174.371 175.510 0.233 0.000 1.196 296 N CA 0.070 53.280 53.050 0.266 0.000 1.114 296 N CB -0.524 38.070 38.487 0.179 0.000 1.437 296 N HN 0.437 nan 8.380 nan 0.000 0.518 297 Y N -1.544 118.706 120.300 -0.083 0.000 2.424 297 Y HA 0.502 5.034 4.550 -0.029 0.000 0.323 297 Y C -0.435 175.326 175.900 -0.231 0.000 1.174 297 Y CA -1.549 56.477 58.100 -0.124 0.000 1.060 297 Y CB 0.249 38.662 38.460 -0.077 0.000 1.314 297 Y HN 0.181 nan 8.280 nan 0.000 0.439 298 S N 2.984 118.545 115.700 -0.231 0.000 2.661 298 S HA 0.642 5.079 4.470 -0.055 0.000 0.265 298 S C -1.343 173.090 174.600 -0.279 0.000 1.225 298 S CA -0.272 57.731 58.200 -0.329 0.000 0.986 298 S CB 1.449 64.552 63.200 -0.162 0.000 1.008 298 S HN 1.110 nan 8.310 nan 0.000 0.565 299 Y N -0.519 119.547 120.300 -0.391 0.000 2.298 299 Y HA 0.522 5.039 4.550 -0.055 0.000 0.322 299 Y C 0.632 176.478 175.900 -0.089 0.000 1.138 299 Y CA -0.427 57.518 58.100 -0.258 0.000 1.127 299 Y CB 0.932 39.116 38.460 -0.460 0.000 1.178 299 Y HN 0.777 nan 8.280 nan 0.000 0.428 300 G N 3.289 111.997 108.800 -0.154 0.000 2.394 300 G HA2 0.039 3.966 3.960 -0.055 0.000 0.215 300 G HA3 0.039 3.966 3.960 -0.055 0.000 0.215 300 G C 0.902 175.825 174.900 0.039 0.000 1.165 300 G CA 0.454 45.526 45.100 -0.047 0.000 0.784 300 G HN 0.941 nan 8.290 nan 0.000 0.535 301 G N -0.824 107.918 108.800 -0.096 0.000 2.661 301 G HA2 0.348 4.275 3.960 -0.055 0.000 0.272 301 G HA3 0.348 4.275 3.960 -0.055 0.000 0.272 301 G C -0.749 174.368 174.900 0.361 0.000 1.296 301 G CA 0.055 45.218 45.100 0.106 0.000 0.998 301 G HN 0.396 nan 8.290 nan 0.000 0.553 302 V N 0.480 120.546 119.914 0.253 0.000 2.444 302 V HA 0.349 4.436 4.120 -0.055 0.000 0.294 302 V C 0.005 176.183 176.094 0.139 0.000 1.022 302 V CA -0.449 61.971 62.300 0.201 0.000 0.850 302 V CB 1.409 33.298 31.823 0.110 0.000 0.992 302 V HN 0.507 nan 8.190 nan 0.000 0.426 303 I N 4.335 124.980 120.570 0.124 0.000 2.315 303 I HA 0.307 4.444 4.170 -0.055 0.000 0.291 303 I C 0.144 176.350 176.117 0.148 0.000 1.006 303 I CA -0.567 60.795 61.300 0.105 0.000 1.265 303 I CB 1.433 39.476 38.000 0.071 0.000 1.387 303 I HN 0.526 nan 8.210 nan 0.000 0.475 304 Q N 5.436 125.236 119.800 0.001 0.000 2.286 304 Q HA 0.222 4.529 4.340 -0.055 0.000 0.267 304 Q C -0.779 175.294 176.000 0.120 0.000 1.028 304 Q CA 0.556 56.337 55.803 -0.036 0.000 0.901 304 Q CB 1.358 29.905 28.738 -0.318 0.000 1.183 304 Q HN 0.523 nan 8.270 nan 0.000 0.392 305 D N 0.315 120.781 120.400 0.109 0.000 2.713 305 D HA 0.088 4.695 4.640 -0.055 0.000 0.306 305 D C -0.259 176.046 176.300 0.008 0.000 1.299 305 D CA -0.474 53.625 54.000 0.164 0.000 0.823 305 D CB 1.031 42.032 40.800 0.334 0.000 1.353 305 D HN 0.185 nan 8.370 nan 0.000 0.447 306 D N -0.637 119.766 120.400 0.005 0.000 2.311 306 D HA -0.164 4.443 4.640 -0.055 0.000 0.212 306 D C 1.566 177.803 176.300 -0.105 0.000 0.972 306 D CA 0.957 54.830 54.000 -0.211 0.000 0.887 306 D CB -0.094 40.441 40.800 -0.442 0.000 0.915 306 D HN 0.459 nan 8.370 nan 0.000 0.497 307 H N -0.104 118.872 119.070 -0.157 0.000 2.529 307 H HA 0.002 4.526 4.556 -0.054 0.000 0.277 307 H C 2.071 177.386 175.328 -0.021 0.000 0.999 307 H CA 0.037 56.039 56.048 -0.077 0.000 1.256 307 H CB -0.283 29.314 29.762 -0.275 0.000 1.402 307 H HN 0.061 nan 8.280 nan 0.000 0.566 308 I N 2.144 122.241 120.570 -0.789 0.000 2.118 308 I HA -0.156 3.981 4.170 -0.055 0.000 0.241 308 I C -0.482 175.465 176.117 -0.283 0.000 1.070 308 I CA 1.015 61.976 61.300 -0.565 0.000 1.327 308 I CB -2.047 35.700 38.000 -0.423 0.000 1.034 308 I HN 0.258 nan 8.210 nan 0.000 0.405 309 P HA -0.122 nan 4.420 nan 0.000 0.222 309 P C 1.730 178.776 177.300 -0.423 0.000 1.147 309 P CA 1.423 64.313 63.100 -0.351 0.000 0.790 309 P CB -0.080 31.343 31.700 -0.463 0.000 0.780 310 F N -1.420 118.434 119.950 -0.160 0.000 2.220 310 F HA 0.034 4.528 4.527 -0.055 0.000 0.290 310 F C 2.206 177.932 175.800 -0.124 0.000 1.080 310 F CA 0.411 58.346 58.000 -0.108 0.000 1.318 310 F CB -1.335 37.629 39.000 -0.061 0.000 1.063 310 F HN -0.219 nan 8.300 nan 0.000 0.498 311 L N 0.896 122.125 121.223 0.010 0.000 2.013 311 L HA -0.190 4.117 4.340 -0.055 0.000 0.212 311 L C 2.189 179.000 176.870 -0.099 0.000 1.073 311 L CA 1.888 56.660 54.840 -0.112 0.000 0.753 311 L CB -0.527 41.395 42.059 -0.228 0.000 0.890 311 L HN 0.019 nan 8.230 nan 0.000 0.432 312 R N -0.756 119.677 120.500 -0.112 0.000 2.339 312 R HA 0.005 4.312 4.340 -0.055 0.000 0.199 312 R C 1.236 177.487 176.300 -0.081 0.000 1.018 312 R CA 0.494 56.538 56.100 -0.093 0.000 1.036 312 R CB -0.154 30.082 30.300 -0.107 0.000 0.899 312 R HN 0.416 nan 8.270 nan 0.000 0.473 313 R N -0.533 119.921 120.500 -0.078 0.000 2.546 313 R HA 0.136 4.443 4.340 -0.055 0.000 0.320 313 R C 0.467 176.765 176.300 -0.004 0.000 1.021 313 R CA 0.381 56.447 56.100 -0.056 0.000 1.088 313 R CB 1.259 31.500 30.300 -0.099 0.000 1.278 313 R HN 0.282 nan 8.270 nan 0.000 0.557 314 G N 0.863 109.660 108.800 -0.006 0.000 2.132 314 G HA2 -0.239 3.688 3.960 -0.055 0.000 0.234 314 G HA3 -0.239 3.688 3.960 -0.055 0.000 0.234 314 G C 0.100 175.020 174.900 0.034 0.000 0.989 314 G CA -0.106 45.001 45.100 0.012 0.000 0.676 314 G HN 0.131 nan 8.290 nan 0.000 0.522 315 V N 1.602 121.545 119.914 0.049 0.000 2.498 315 V HA 0.432 4.519 4.120 -0.055 0.000 0.279 315 V C -1.462 174.641 176.094 0.015 0.000 1.048 315 V CA -1.395 60.947 62.300 0.070 0.000 0.967 315 V CB 1.451 33.361 31.823 0.145 0.000 0.988 315 V HN 0.131 nan 8.190 nan 0.000 0.473 316 P HA 0.286 nan 4.420 nan 0.000 0.276 316 P C -0.919 176.386 177.300 0.010 0.000 1.230 316 P CA 0.008 63.128 63.100 0.034 0.000 0.776 316 P CB 0.791 32.559 31.700 0.113 0.000 0.888 317 V N 4.460 124.362 119.914 -0.021 0.000 2.656 317 V HA 0.350 4.438 4.120 -0.055 0.000 0.307 317 V C -0.502 175.729 176.094 0.228 0.000 1.051 317 V CA -0.678 61.632 62.300 0.016 0.000 0.893 317 V CB 2.168 33.913 31.823 -0.130 0.000 0.999 317 V HN 0.301 nan 8.190 nan 0.000 0.426 318 L N 4.264 125.607 121.223 0.199 0.000 2.295 318 L HA 0.466 4.773 4.340 -0.055 0.000 0.281 318 L C -0.232 176.796 176.870 0.263 0.000 1.018 318 L CA -0.040 54.967 54.840 0.278 0.000 0.841 318 L CB 0.631 42.763 42.059 0.122 0.000 1.218 318 L HN 0.751 nan 8.230 nan 0.000 0.424 319 H N 6.088 125.295 119.070 0.229 0.000 2.820 319 H HA 0.315 4.838 4.556 -0.053 0.000 0.278 319 H C -0.637 174.808 175.328 0.195 0.000 1.142 319 H CA -0.651 55.414 56.048 0.029 0.000 1.346 319 H CB 0.645 30.185 29.762 -0.370 0.000 1.438 319 H HN 0.547 nan 8.280 nan 0.000 0.473 320 L N 8.302 129.651 121.223 0.209 0.000 2.422 320 L HA 0.272 4.579 4.340 -0.055 0.000 0.256 320 L C -0.283 176.743 176.870 0.260 0.000 1.202 320 L CA 0.056 54.966 54.840 0.118 0.000 1.119 320 L CB -0.172 41.795 42.059 -0.154 0.000 1.383 320 L HN 0.576 nan 8.230 nan 0.000 0.411 321 I N 3.933 124.665 120.570 0.270 0.000 2.582 321 I HA 0.564 4.701 4.170 -0.055 0.000 0.292 321 I C -2.381 173.840 176.117 0.174 0.000 1.066 321 I CA -2.123 59.236 61.300 0.099 0.000 1.053 321 I CB 3.398 41.135 38.000 -0.439 0.000 1.241 321 I HN 0.149 nan 8.210 nan 0.000 0.421 322 P HA 0.214 nan 4.420 nan 0.000 0.279 322 P C -1.326 175.967 177.300 -0.012 0.000 1.252 322 P CA -0.489 62.432 63.100 -0.299 0.000 0.811 322 P CB 1.613 32.984 31.700 -0.549 0.000 1.035 323 S N 1.364 117.034 115.700 -0.050 0.000 2.733 323 S HA 0.501 4.939 4.470 -0.055 0.000 0.294 323 S C -2.620 171.986 174.600 0.011 0.000 1.149 323 S CA -1.702 56.500 58.200 0.004 0.000 1.034 323 S CB 0.609 63.823 63.200 0.023 0.000 1.015 323 S HN 0.273 nan 8.310 nan 0.000 0.486 324 P HA 0.275 nan 4.420 nan 0.000 0.272 324 P C -0.343 176.964 177.300 0.011 0.000 1.240 324 P CA -0.449 62.590 63.100 -0.102 0.000 0.791 324 P CB 0.292 31.929 31.700 -0.104 0.000 0.978 325 F N -0.028 119.803 119.950 -0.198 0.000 2.485 325 F HA 0.228 4.724 4.527 -0.052 0.000 0.327 325 F C -1.332 174.414 175.800 -0.090 0.000 1.203 325 F CA -2.176 55.700 58.000 -0.206 0.000 1.295 325 F CB -2.022 36.704 39.000 -0.456 0.000 1.191 325 F HN 0.178 nan 8.300 nan 0.000 0.588 326 P HA 0.023 nan 4.420 nan 0.000 0.266 326 P C 0.406 177.821 177.300 0.193 0.000 1.195 326 P CA 0.275 63.463 63.100 0.147 0.000 0.768 326 P CB 0.421 32.215 31.700 0.158 0.000 0.838 327 E N 1.236 121.518 120.200 0.135 0.000 2.204 327 E HA -0.138 4.179 4.350 -0.055 0.000 0.195 327 E C 1.360 178.073 176.600 0.188 0.000 0.990 327 E CA 1.169 57.652 56.400 0.138 0.000 0.821 327 E CB -0.192 29.561 29.700 0.088 0.000 0.750 327 E HN 0.366 nan 8.360 nan 0.000 0.477 328 V N -1.783 118.245 119.914 0.191 0.000 3.573 328 V HA 0.016 4.103 4.120 -0.055 0.000 0.270 328 V C 0.507 176.773 176.094 0.287 0.000 1.221 328 V CA -0.479 61.938 62.300 0.194 0.000 1.163 328 V CB -1.381 30.528 31.823 0.143 0.000 0.847 328 V HN 0.246 nan 8.190 nan 0.000 0.468 329 W N 2.795 124.174 121.300 0.132 0.000 2.435 329 W HA 0.073 4.704 4.660 -0.048 0.000 0.337 329 W C 1.047 177.702 176.519 0.226 0.000 1.300 329 W CA 1.180 58.609 57.345 0.140 0.000 1.298 329 W CB -0.824 28.686 29.460 0.083 0.000 1.217 329 W HN 0.614 nan 8.180 nan 0.000 0.565 330 H N 2.323 121.218 119.070 -0.291 0.000 2.776 330 H HA -0.233 4.291 4.556 -0.053 0.000 0.300 330 H C 0.370 175.514 175.328 -0.307 0.000 1.161 330 H CA 0.758 56.525 56.048 -0.469 0.000 1.147 330 H CB -1.606 27.559 29.762 -0.994 0.000 1.366 330 H HN 0.488 nan 8.280 nan 0.000 0.397 331 T N -3.723 110.869 114.554 0.064 0.000 2.916 331 T HA 0.432 4.749 4.350 -0.055 0.000 0.292 331 T C 1.240 175.988 174.700 0.079 0.000 1.064 331 T CA -1.184 60.868 62.100 -0.079 0.000 1.011 331 T CB 1.672 70.535 68.868 -0.009 0.000 1.152 331 T HN 0.005 nan 8.240 nan 0.000 0.510 332 M N 0.778 120.349 119.600 -0.049 0.000 2.446 332 M HA -0.009 4.438 4.480 -0.055 0.000 0.263 332 M C 0.664 176.991 176.300 0.044 0.000 1.066 332 M CA 0.957 56.284 55.300 0.045 0.000 1.087 332 M CB -1.166 31.447 32.600 0.021 0.000 1.406 332 M HN 0.642 nan 8.290 nan 0.000 0.459 333 D N 0.397 120.826 120.400 0.047 0.000 2.363 333 D HA -0.049 4.558 4.640 -0.055 0.000 0.226 333 D C 0.267 176.595 176.300 0.046 0.000 1.020 333 D CA 0.474 54.502 54.000 0.048 0.000 0.892 333 D CB -0.168 40.665 40.800 0.056 0.000 0.900 333 D HN 0.246 nan 8.370 nan 0.000 0.531 334 D N 1.562 121.992 120.400 0.050 0.000 2.551 334 D HA 0.015 4.622 4.640 -0.055 0.000 0.223 334 D C -0.159 176.081 176.300 -0.100 0.000 1.144 334 D CA -0.199 53.809 54.000 0.013 0.000 1.025 334 D CB -0.519 40.315 40.800 0.058 0.000 1.085 334 D HN 0.109 nan 8.370 nan 0.000 0.506 335 N N -0.084 118.590 118.700 -0.042 0.000 3.038 335 N HA 0.163 4.870 4.740 -0.055 0.000 0.307 335 N C 0.841 176.347 175.510 -0.007 0.000 1.441 335 N CA -0.782 52.234 53.050 -0.055 0.000 0.772 335 N CB 0.541 39.009 38.487 -0.031 0.000 1.651 335 N HN 0.023 nan 8.380 nan 0.000 0.593 336 E N -0.306 119.899 120.200 0.008 0.000 2.077 336 E HA -0.285 4.032 4.350 -0.055 0.000 0.193 336 E C 1.200 177.898 176.600 0.164 0.000 0.989 336 E CA 1.320 57.772 56.400 0.087 0.000 0.800 336 E CB -0.040 29.725 29.700 0.108 0.000 0.746 336 E HN 0.745 nan 8.360 nan 0.000 0.452 337 E N 0.251 120.516 120.200 0.108 0.000 2.209 337 E HA -0.213 4.105 4.350 -0.055 0.000 0.196 337 E C 1.004 177.661 176.600 0.095 0.000 0.993 337 E CA 1.555 58.014 56.400 0.097 0.000 0.819 337 E CB -0.085 29.652 29.700 0.063 0.000 0.745 337 E HN 0.311 nan 8.360 nan 0.000 0.477 338 N N -0.276 118.476 118.700 0.088 0.000 2.322 338 N HA 0.153 4.860 4.740 -0.055 0.000 0.194 338 N C -0.537 175.035 175.510 0.104 0.000 1.126 338 N CA -0.376 52.724 53.050 0.084 0.000 0.845 338 N CB 0.390 38.918 38.487 0.068 0.000 0.976 338 N HN 0.080 nan 8.380 nan 0.000 0.475 339 L N 0.300 121.615 121.223 0.154 0.000 2.418 339 L HA 0.191 4.498 4.340 -0.055 0.000 0.265 339 L C 0.114 177.112 176.870 0.212 0.000 1.143 339 L CA -0.286 54.676 54.840 0.203 0.000 0.809 339 L CB 0.636 42.888 42.059 0.321 0.000 1.124 339 L HN 0.080 nan 8.230 nan 0.000 0.456 340 D N 1.886 122.397 120.400 0.185 0.000 2.472 340 D HA 0.050 4.657 4.640 -0.055 0.000 0.234 340 D C 0.714 177.116 176.300 0.170 0.000 1.088 340 D CA -0.195 53.887 54.000 0.137 0.000 0.882 340 D CB 1.194 42.053 40.800 0.097 0.000 1.037 340 D HN 0.606 nan 8.370 nan 0.000 0.520 341 E N 1.956 122.227 120.200 0.119 0.000 2.070 341 E HA -0.238 4.079 4.350 -0.055 0.000 0.197 341 E C 1.477 178.141 176.600 0.107 0.000 1.004 341 E CA 1.681 58.130 56.400 0.082 0.000 0.805 341 E CB 0.298 29.855 29.700 -0.239 0.000 0.744 341 E HN 0.495 nan 8.360 nan 0.000 0.451 342 S N -0.683 115.064 115.700 0.079 0.000 2.423 342 S HA -0.101 4.336 4.470 -0.055 0.000 0.231 342 S C 2.036 176.732 174.600 0.160 0.000 1.014 342 S CA 1.421 59.686 58.200 0.108 0.000 0.965 342 S CB -0.415 62.845 63.200 0.100 0.000 0.785 342 S HN 0.185 nan 8.310 nan 0.000 0.495 343 T N 2.763 117.411 114.554 0.157 0.000 2.777 343 T HA 0.155 4.472 4.350 -0.055 0.000 0.266 343 T C 1.688 176.435 174.700 0.078 0.000 1.040 343 T CA 1.401 63.579 62.100 0.130 0.000 1.141 343 T CB -0.442 68.448 68.868 0.037 0.000 0.868 343 T HN 0.413 nan 8.240 nan 0.000 0.444 344 I N 1.176 121.818 120.570 0.119 0.000 2.226 344 I HA -0.158 3.979 4.170 -0.055 0.000 0.245 344 I C 2.498 178.698 176.117 0.139 0.000 1.100 344 I CA 1.262 62.640 61.300 0.129 0.000 1.374 344 I CB -0.352 37.771 38.000 0.205 0.000 1.057 344 I HN 0.171 nan 8.210 nan 0.000 0.413 345 D N 1.212 121.706 120.400 0.157 0.000 2.104 345 D HA -0.207 4.400 4.640 -0.055 0.000 0.194 345 D C 1.910 178.291 176.300 0.134 0.000 0.994 345 D CA 1.562 55.645 54.000 0.139 0.000 0.830 345 D CB -0.131 40.741 40.800 0.120 0.000 0.959 345 D HN 0.165 nan 8.370 nan 0.000 0.452 346 N N -0.084 118.715 118.700 0.165 0.000 2.104 346 N HA -0.127 4.580 4.740 -0.055 0.000 0.190 346 N C 2.049 177.684 175.510 0.209 0.000 1.024 346 N CA 0.644 53.813 53.050 0.199 0.000 0.853 346 N CB -0.456 38.240 38.487 0.347 0.000 1.008 346 N HN 0.320 nan 8.380 nan 0.000 0.424 347 L N 0.841 122.174 121.223 0.183 0.000 2.141 347 L HA -0.092 4.215 4.340 -0.055 0.000 0.209 347 L C 1.819 178.762 176.870 0.121 0.000 1.094 347 L CA 0.700 55.635 54.840 0.159 0.000 0.763 347 L CB -0.354 41.751 42.059 0.075 0.000 0.908 347 L HN 0.118 nan 8.230 nan 0.000 0.437 348 N N 0.485 119.250 118.700 0.108 0.000 2.120 348 N HA -0.168 4.540 4.740 -0.055 0.000 0.188 348 N C 1.760 177.327 175.510 0.096 0.000 1.024 348 N CA 1.259 54.364 53.050 0.093 0.000 0.852 348 N CB -0.067 38.477 38.487 0.095 0.000 1.003 348 N HN 0.347 nan 8.380 nan 0.000 0.424 349 K N 0.417 120.878 120.400 0.103 0.000 2.057 349 K HA 0.019 4.307 4.320 -0.055 0.000 0.206 349 K C 2.093 178.754 176.600 0.103 0.000 1.050 349 K CA 0.778 57.121 56.287 0.094 0.000 0.935 349 K CB -0.073 32.477 32.500 0.082 0.000 0.715 349 K HN 0.137 nan 8.250 nan 0.000 0.439 350 I N 0.825 121.469 120.570 0.124 0.000 2.179 350 I HA -0.266 3.871 4.170 -0.055 0.000 0.242 350 I C 2.294 178.481 176.117 0.117 0.000 1.088 350 I CA 0.710 62.084 61.300 0.123 0.000 1.357 350 I CB -0.182 37.924 38.000 0.177 0.000 1.051 350 I HN 0.094 nan 8.210 nan 0.000 0.409 351 L N 0.550 121.830 121.223 0.095 0.000 2.017 351 L HA -0.257 4.050 4.340 -0.055 0.000 0.208 351 L C 2.509 179.471 176.870 0.154 0.000 1.073 351 L CA 1.904 56.796 54.840 0.087 0.000 0.745 351 L CB -0.633 41.447 42.059 0.036 0.000 0.894 351 L HN 0.237 nan 8.230 nan 0.000 0.432 352 Q N -1.316 118.557 119.800 0.122 0.000 2.084 352 Q HA -0.181 4.126 4.340 -0.055 0.000 0.202 352 Q C 2.189 178.263 176.000 0.124 0.000 0.978 352 Q CA 1.907 57.781 55.803 0.117 0.000 0.844 352 Q CB -0.284 28.510 28.738 0.094 0.000 0.898 352 Q HN 0.462 nan 8.270 nan 0.000 0.426 353 V N 0.543 120.530 119.914 0.122 0.000 2.343 353 V HA -0.251 3.836 4.120 -0.055 0.000 0.247 353 V C 1.892 178.062 176.094 0.127 0.000 1.051 353 V CA 1.799 64.163 62.300 0.105 0.000 1.036 353 V CB -0.602 31.278 31.823 0.094 0.000 0.654 353 V HN 0.335 nan 8.190 nan 0.000 0.451 354 F N 0.539 120.516 119.950 0.046 0.000 2.126 354 F HA -0.205 4.289 4.527 -0.054 0.000 0.299 354 F C 2.214 178.075 175.800 0.102 0.000 1.096 354 F CA 1.949 59.990 58.000 0.068 0.000 1.255 354 F CB -0.220 38.786 39.000 0.010 0.000 0.997 354 F HN -0.044 nan 8.300 nan 0.000 0.479 355 V N 0.632 120.688 119.914 0.237 0.000 2.358 355 V HA -0.289 3.798 4.120 -0.055 0.000 0.246 355 V C 2.420 178.568 176.094 0.091 0.000 1.047 355 V CA 1.913 64.310 62.300 0.162 0.000 1.035 355 V CB -0.631 31.295 31.823 0.171 0.000 0.658 355 V HN 0.370 nan 8.190 nan 0.000 0.452 356 L N -0.358 120.912 121.223 0.079 0.000 2.017 356 L HA -0.198 4.109 4.340 -0.055 0.000 0.208 356 L C 2.605 179.504 176.870 0.048 0.000 1.073 356 L CA 1.760 56.638 54.840 0.063 0.000 0.745 356 L CB -0.639 41.452 42.059 0.052 0.000 0.894 356 L HN 0.388 nan 8.230 nan 0.000 0.432 357 E N -0.898 119.303 120.200 0.002 0.000 2.110 357 E HA -0.266 4.051 4.350 -0.055 0.000 0.193 357 E C 2.053 178.657 176.600 0.006 0.000 0.988 357 E CA 1.397 57.776 56.400 -0.036 0.000 0.804 357 E CB -0.198 29.460 29.700 -0.069 0.000 0.745 357 E HN 0.447 nan 8.360 nan 0.000 0.458 358 Y N 1.168 121.374 120.300 -0.157 0.000 2.145 358 Y HA -0.151 4.366 4.550 -0.056 0.000 0.286 358 Y C 1.915 177.925 175.900 0.184 0.000 1.145 358 Y CA 1.338 59.374 58.100 -0.108 0.000 1.148 358 Y CB 0.073 38.271 38.460 -0.437 0.000 0.981 358 Y HN -0.062 nan 8.280 nan 0.000 0.507 359 L N -0.830 120.548 121.223 0.258 0.000 2.599 359 L HA -0.033 4.274 4.340 -0.055 0.000 0.230 359 L C -0.048 176.959 176.870 0.229 0.000 1.141 359 L CA 0.449 55.400 54.840 0.185 0.000 0.877 359 L CB -0.570 41.557 42.059 0.114 0.000 1.009 359 L HN 0.324 nan 8.230 nan 0.000 0.447 360 H N -1.082 117.997 119.070 0.014 0.000 2.826 360 H HA -0.119 4.404 4.556 -0.055 0.000 0.306 360 H C -0.225 175.101 175.328 -0.003 0.000 1.235 360 H CA 0.335 56.380 56.048 -0.005 0.000 1.150 360 H CB -2.057 27.705 29.762 0.000 0.000 1.409 360 H HN 0.217 nan 8.280 nan 0.000 0.420 361 L N 0.000 121.279 121.223 0.094 0.000 2.949 361 L HA 0.000 4.307 4.340 -0.055 0.000 0.249 361 L CA 0.000 54.871 54.840 0.052 0.000 0.813 361 L CB 0.000 42.087 42.059 0.046 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502