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 2afu_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 ALDKKLLSLX DATA SEQUENCE XXXXXXXDLS LQLIFFDGQE 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 0.000 177.608 177.584 0.039 0.000 1.274 33 A CA 0.000 52.052 52.037 0.025 0.000 0.836 33 A CB 0.000 19.003 19.000 0.006 0.000 0.831 34 S N 0.924 116.670 115.700 0.077 0.000 2.562 34 S HA 0.478 4.908 4.470 -0.067 0.000 0.281 34 S C 1.037 175.671 174.600 0.057 0.000 1.333 34 S CA 0.425 58.702 58.200 0.129 0.000 1.052 34 S CB 0.740 64.111 63.200 0.286 0.000 0.884 34 S HN 2.046 nan 8.310 nan 0.000 0.506 35 A N 6.362 129.221 122.820 0.065 0.000 2.577 35 A HA 0.227 4.507 4.320 -0.067 0.000 0.280 35 A C 1.430 179.034 177.584 0.034 0.000 1.331 35 A CA -0.475 51.564 52.037 0.004 0.000 0.935 35 A CB -0.581 18.445 19.000 0.043 0.000 1.082 35 A HN 1.027 nan 8.150 nan 0.000 0.525 36 W N 0.136 121.472 121.300 0.059 0.000 2.350 36 W HA -0.082 4.538 4.660 -0.067 0.000 0.289 36 W C -1.905 174.672 176.519 0.096 0.000 1.215 36 W CA 1.287 58.672 57.345 0.066 0.000 1.236 36 W CB -2.030 27.453 29.460 0.038 0.000 1.130 36 W HN 0.277 nan 8.180 nan 0.000 0.541 37 P HA -0.127 nan 4.420 nan 0.000 0.228 37 P C 1.050 178.283 177.300 -0.112 0.000 1.151 37 P CA 2.038 64.788 63.100 -0.583 0.000 0.770 37 P CB -0.280 31.012 31.700 -0.681 0.000 0.786 38 E N -0.779 119.413 120.200 -0.012 0.000 2.442 38 E HA -0.056 4.254 4.350 -0.067 0.000 0.195 38 E C 1.561 178.283 176.600 0.205 0.000 1.030 38 E CA 0.096 56.552 56.400 0.093 0.000 0.869 38 E CB -0.112 29.672 29.700 0.140 0.000 0.857 38 E HN 0.394 nan 8.360 nan 0.000 0.505 39 E N 1.488 121.833 120.200 0.242 0.000 2.130 39 E HA -0.258 4.052 4.350 -0.067 0.000 0.196 39 E C 1.930 178.692 176.600 0.270 0.000 0.998 39 E CA 1.542 58.121 56.400 0.298 0.000 0.806 39 E CB -0.079 29.784 29.700 0.271 0.000 0.738 39 E HN 0.247 nan 8.360 nan 0.000 0.459 40 K N 0.590 121.115 120.400 0.208 0.000 2.152 40 K HA -0.179 4.100 4.320 -0.067 0.000 0.206 40 K C 1.409 178.131 176.600 0.204 0.000 1.048 40 K CA 1.912 58.330 56.287 0.218 0.000 0.933 40 K CB -0.379 32.233 32.500 0.187 0.000 0.721 40 K HN 0.118 nan 8.250 nan 0.000 0.447 41 N N -0.411 118.306 118.700 0.028 0.000 2.309 41 N HA -0.120 4.580 4.740 -0.067 0.000 0.182 41 N C 0.654 175.932 175.510 -0.386 0.000 1.018 41 N CA 0.996 53.910 53.050 -0.225 0.000 0.876 41 N CB -0.050 38.137 38.487 -0.500 0.000 0.972 41 N HN 0.274 nan 8.380 nan 0.000 0.434 42 Y N -0.766 119.634 120.300 0.168 0.000 2.444 42 Y HA 0.148 4.658 4.550 -0.066 0.000 0.249 42 Y C 0.589 176.579 175.900 0.150 0.000 1.134 42 Y CA -0.487 57.688 58.100 0.126 0.000 1.261 42 Y CB -0.285 38.230 38.460 0.091 0.000 1.143 42 Y HN 0.125 nan 8.280 nan 0.000 0.523 43 H N 2.638 121.836 119.070 0.213 0.000 3.070 43 H HA 0.029 4.545 4.556 -0.067 0.000 0.313 43 H C -0.376 175.063 175.328 0.186 0.000 0.997 43 H CA 0.577 56.722 56.048 0.161 0.000 1.438 43 H CB 0.684 30.506 29.762 0.099 0.000 1.455 43 H HN 0.171 nan 8.280 nan 0.000 0.575 44 Q N 5.784 125.385 119.800 -0.332 0.000 2.301 44 Q HA 0.386 4.685 4.340 -0.067 0.000 0.267 44 Q C -2.288 173.538 176.000 -0.290 0.000 1.035 44 Q CA -1.965 53.705 55.803 -0.222 0.000 0.856 44 Q CB 2.123 30.792 28.738 -0.115 0.000 1.337 44 Q HN 0.624 nan 8.270 nan 0.000 0.450 45 P HA 0.342 nan 4.420 nan 0.000 0.278 45 P C -1.315 175.830 177.300 -0.258 0.000 1.258 45 P CA -0.538 62.514 63.100 -0.080 0.000 0.811 45 P CB 0.943 32.690 31.700 0.078 0.000 1.063 46 A N 2.988 125.552 122.820 -0.427 0.000 2.540 46 A HA 0.433 4.713 4.320 -0.067 0.000 0.340 46 A C 0.499 177.951 177.584 -0.221 0.000 1.424 46 A CA -0.784 50.960 52.037 -0.489 0.000 0.940 46 A CB -0.840 17.673 19.000 -0.812 0.000 1.149 46 A HN 0.433 nan 8.150 nan 0.000 0.505 47 I N 2.872 123.357 120.570 -0.142 0.000 2.683 47 I HA -0.006 4.124 4.170 -0.067 0.000 0.286 47 I C 0.103 176.186 176.117 -0.055 0.000 1.175 47 I CA 0.323 61.580 61.300 -0.072 0.000 1.429 47 I CB 0.567 38.538 38.000 -0.048 0.000 1.371 47 I HN 0.467 nan 8.210 nan 0.000 0.569 48 L N 6.439 127.645 121.223 -0.028 0.000 2.371 48 L HA 0.188 4.488 4.340 -0.067 0.000 0.272 48 L C 0.299 177.165 176.870 -0.007 0.000 1.124 48 L CA -0.671 54.160 54.840 -0.016 0.000 0.816 48 L CB 0.422 42.482 42.059 0.001 0.000 1.129 48 L HN 0.686 nan 8.230 nan 0.000 0.448 49 N N 0.396 119.092 118.700 -0.008 0.000 2.434 49 N HA 0.132 4.832 4.740 -0.067 0.000 0.266 49 N C 0.651 176.163 175.510 0.003 0.000 1.223 49 N CA -0.591 52.458 53.050 -0.002 0.000 0.972 49 N CB 0.533 39.016 38.487 -0.006 0.000 1.207 49 N HN 0.464 nan 8.380 nan 0.000 0.525 50 S N -0.281 115.422 115.700 0.005 0.000 2.381 50 S HA -0.286 4.143 4.470 -0.067 0.000 0.230 50 S C 1.779 176.382 174.600 0.004 0.000 1.052 50 S CA 1.820 60.023 58.200 0.005 0.000 1.068 50 S CB -0.771 62.431 63.200 0.004 0.000 0.918 50 S HN 0.723 nan 8.310 nan 0.000 0.448 51 S N 1.249 116.950 115.700 0.003 0.000 2.359 51 S HA -0.129 4.301 4.470 -0.067 0.000 0.224 51 S C 2.078 176.682 174.600 0.006 0.000 1.035 51 S CA 1.362 59.564 58.200 0.003 0.000 1.018 51 S CB -0.562 62.639 63.200 0.002 0.000 0.876 51 S HN 0.573 nan 8.310 nan 0.000 0.448 52 A N 1.112 123.935 122.820 0.006 0.000 1.972 52 A HA 0.076 4.355 4.320 -0.067 0.000 0.219 52 A C 2.213 179.806 177.584 0.015 0.000 1.169 52 A CA 1.322 53.364 52.037 0.009 0.000 0.635 52 A CB -0.684 18.319 19.000 0.006 0.000 0.810 52 A HN 0.584 nan 8.150 nan 0.000 0.446 53 L N -1.022 120.209 121.223 0.015 0.000 2.027 53 L HA -0.177 4.123 4.340 -0.067 0.000 0.206 53 L C 2.840 179.721 176.870 0.018 0.000 1.074 53 L CA 1.409 56.261 54.840 0.020 0.000 0.745 53 L CB -0.494 41.576 42.059 0.018 0.000 0.898 53 L HN 0.355 nan 8.230 nan 0.000 0.433 54 R N -0.265 120.242 120.500 0.011 0.000 2.096 54 R HA -0.230 4.070 4.340 -0.067 0.000 0.235 54 R C 2.232 178.541 176.300 0.015 0.000 1.127 54 R CA 1.472 57.578 56.100 0.009 0.000 0.968 54 R CB -0.377 29.926 30.300 0.004 0.000 0.861 54 R HN 0.450 nan 8.270 nan 0.000 0.440 55 Q N 0.714 120.523 119.800 0.016 0.000 2.084 55 Q HA -0.150 4.150 4.340 -0.067 0.000 0.202 55 Q C 1.945 177.961 176.000 0.027 0.000 0.978 55 Q CA 1.250 57.065 55.803 0.020 0.000 0.844 55 Q CB 0.184 28.933 28.738 0.018 0.000 0.898 55 Q HN 0.210 nan 8.270 nan 0.000 0.426 56 I N 0.780 121.368 120.570 0.031 0.000 2.252 56 I HA -0.176 3.954 4.170 -0.067 0.000 0.245 56 I C 2.437 178.580 176.117 0.043 0.000 1.102 56 I CA 1.319 62.643 61.300 0.040 0.000 1.385 56 I CB -1.824 36.204 38.000 0.047 0.000 1.064 56 I HN 0.269 nan 8.210 nan 0.000 0.414 57 A N 0.585 123.427 122.820 0.037 0.000 1.940 57 A HA -0.187 4.093 4.320 -0.067 0.000 0.219 57 A C 2.122 179.727 177.584 0.035 0.000 1.176 57 A CA 1.514 53.573 52.037 0.037 0.000 0.631 57 A CB -0.417 18.598 19.000 0.025 0.000 0.814 57 A HN 0.407 nan 8.150 nan 0.000 0.446 58 E N -0.729 119.489 120.200 0.029 0.000 2.299 58 E HA -0.031 4.279 4.350 -0.067 0.000 0.193 58 E C 2.004 178.624 176.600 0.033 0.000 0.998 58 E CA 0.829 57.245 56.400 0.027 0.000 0.851 58 E CB -0.473 29.240 29.700 0.021 0.000 0.795 58 E HN 0.590 nan 8.360 nan 0.000 0.492 59 G N 0.683 109.505 108.800 0.037 0.000 2.572 59 G HA2 -0.112 3.808 3.960 -0.067 0.000 0.216 59 G HA3 -0.112 3.808 3.960 -0.067 0.000 0.216 59 G C 0.912 175.841 174.900 0.048 0.000 1.133 59 G CA 0.549 45.673 45.100 0.041 0.000 0.791 59 G HN 0.163 nan 8.290 nan 0.000 0.538 60 T N -0.434 114.151 114.554 0.053 0.000 2.867 60 T HA 0.526 4.836 4.350 -0.067 0.000 0.282 60 T C -0.537 174.200 174.700 0.062 0.000 1.000 60 T CA -0.379 61.758 62.100 0.062 0.000 1.042 60 T CB 1.459 70.370 68.868 0.070 0.000 0.973 60 T HN 0.012 nan 8.240 nan 0.000 0.465 61 S N 4.423 120.164 115.700 0.068 0.000 2.640 61 S HA 0.327 4.757 4.470 -0.067 0.000 0.320 61 S C 1.021 175.678 174.600 0.096 0.000 1.097 61 S CA -0.848 57.394 58.200 0.070 0.000 1.092 61 S CB 0.565 63.801 63.200 0.060 0.000 0.988 61 S HN 0.703 nan 8.310 nan 0.000 0.470 62 I N 5.753 126.386 120.570 0.104 0.000 2.226 62 I HA -0.107 4.023 4.170 -0.067 0.000 0.245 62 I C 2.349 178.585 176.117 0.198 0.000 1.100 62 I CA 2.432 63.828 61.300 0.160 0.000 1.374 62 I CB -0.417 37.665 38.000 0.137 0.000 1.057 62 I HN 0.823 nan 8.210 nan 0.000 0.413 63 S N -0.453 115.313 115.700 0.110 0.000 2.402 63 S HA -0.120 4.310 4.470 -0.067 0.000 0.229 63 S C 1.901 176.594 174.600 0.154 0.000 1.021 63 S CA 0.826 59.087 58.200 0.102 0.000 0.974 63 S CB -0.592 62.618 63.200 0.018 0.000 0.800 63 S HN 0.481 nan 8.310 nan 0.000 0.484 64 E N 1.293 121.564 120.200 0.118 0.000 2.047 64 E HA -0.086 4.224 4.350 -0.067 0.000 0.191 64 E C 1.998 178.673 176.600 0.126 0.000 0.987 64 E CA 1.118 57.580 56.400 0.104 0.000 0.799 64 E CB -0.446 29.299 29.700 0.075 0.000 0.752 64 E HN 0.616 nan 8.360 nan 0.000 0.449 65 M N -0.255 119.431 119.600 0.144 0.000 2.086 65 M HA -0.176 4.264 4.480 -0.067 0.000 0.261 65 M C 2.183 178.569 176.300 0.144 0.000 1.067 65 M CA 1.520 56.895 55.300 0.126 0.000 1.116 65 M CB -0.321 32.355 32.600 0.126 0.000 1.348 65 M HN 0.209 nan 8.290 nan 0.000 0.407 66 W N 1.209 122.523 121.300 0.023 0.000 2.318 66 W HA -0.295 4.324 4.660 -0.068 0.000 0.313 66 W C 2.323 178.846 176.519 0.007 0.000 1.221 66 W CA 2.316 59.670 57.345 0.015 0.000 1.266 66 W CB -0.727 28.741 29.460 0.013 0.000 1.150 66 W HN 0.492 nan 8.180 nan 0.000 0.496 67 Q N -0.407 119.555 119.800 0.270 0.000 2.062 67 Q HA -0.136 4.164 4.340 -0.067 0.000 0.196 67 Q C 1.667 177.712 176.000 0.076 0.000 0.967 67 Q CA 1.255 57.153 55.803 0.157 0.000 0.832 67 Q CB -0.237 28.579 28.738 0.131 0.000 0.899 67 Q HN 0.148 nan 8.270 nan 0.000 0.442 68 N N 0.229 118.978 118.700 0.082 0.000 2.415 68 N HA -0.033 4.667 4.740 -0.067 0.000 0.176 68 N C 0.417 176.005 175.510 0.129 0.000 1.042 68 N CA 0.812 53.910 53.050 0.080 0.000 0.902 68 N CB 0.363 38.890 38.487 0.067 0.000 0.986 68 N HN 0.283 nan 8.380 nan 0.000 0.447 69 D N -0.255 120.202 120.400 0.095 0.000 2.531 69 D HA 0.055 4.655 4.640 -0.067 0.000 0.263 69 D C 1.804 178.158 176.300 0.092 0.000 1.057 69 D CA -0.084 54.007 54.000 0.152 0.000 0.909 69 D CB 0.371 41.202 40.800 0.050 0.000 1.236 69 D HN 0.027 nan 8.370 nan 0.000 0.494 70 L N 1.325 122.498 121.223 -0.083 0.000 2.071 70 L HA 0.028 4.328 4.340 -0.067 0.000 0.201 70 L C 2.179 178.895 176.870 -0.257 0.000 1.076 70 L CA 1.665 56.368 54.840 -0.229 0.000 0.755 70 L CB -0.611 41.159 42.059 -0.482 0.000 0.915 70 L HN -0.146 nan 8.230 nan 0.000 0.445 71 Q N -0.066 119.589 119.800 -0.241 0.000 2.112 71 Q HA -0.206 4.093 4.340 -0.067 0.000 0.206 71 Q C -0.436 175.439 176.000 -0.208 0.000 0.987 71 Q CA 2.340 58.034 55.803 -0.182 0.000 0.858 71 Q CB -1.327 27.366 28.738 -0.074 0.000 0.905 71 Q HN 0.463 nan 8.270 nan 0.000 0.420 72 P HA -0.120 nan 4.420 nan 0.000 0.225 72 P C 0.732 177.798 177.300 -0.390 0.000 1.148 72 P CA 1.072 63.915 63.100 -0.428 0.000 0.779 72 P CB 0.065 31.275 31.700 -0.816 0.000 0.780 73 L N -1.872 119.162 121.223 -0.315 0.000 2.567 73 L HA 0.085 4.384 4.340 -0.067 0.000 0.225 73 L C 0.980 177.772 176.870 -0.130 0.000 1.119 73 L CA 0.094 54.828 54.840 -0.177 0.000 0.871 73 L CB -0.216 41.781 42.059 -0.103 0.000 1.036 73 L HN -0.062 nan 8.230 nan 0.000 0.459 74 L N 2.998 124.132 121.223 -0.148 0.000 2.533 74 L HA 0.248 4.548 4.340 -0.067 0.000 0.239 74 L C -0.058 176.760 176.870 -0.086 0.000 1.376 74 L CA 0.093 54.858 54.840 -0.125 0.000 1.240 74 L CB -0.624 41.356 42.059 -0.131 0.000 1.487 74 L HN 0.201 nan 8.230 nan 0.000 0.419 75 I N -3.238 117.294 120.570 -0.063 0.000 2.969 75 I HA 0.462 4.592 4.170 -0.067 0.000 0.307 75 I C -0.282 175.848 176.117 0.022 0.000 1.149 75 I CA -1.071 60.216 61.300 -0.021 0.000 1.008 75 I CB 2.054 40.038 38.000 -0.028 0.000 1.232 75 I HN 0.033 nan 8.210 nan 0.000 0.435 76 E N 3.655 123.901 120.200 0.077 0.000 2.417 76 E HA 0.128 4.438 4.350 -0.067 0.000 0.261 76 E C -0.296 176.359 176.600 0.092 0.000 1.000 76 E CA -0.193 56.303 56.400 0.160 0.000 0.919 76 E CB 0.533 30.388 29.700 0.258 0.000 0.955 76 E HN 0.727 nan 8.360 nan 0.000 0.455 77 R N 3.849 124.413 120.500 0.107 0.000 2.583 77 R HA 0.117 4.417 4.340 -0.067 0.000 0.329 77 R C -0.961 175.340 176.300 0.002 0.000 1.166 77 R CA -0.680 55.425 56.100 0.008 0.000 1.264 77 R CB -0.474 29.858 30.300 0.053 0.000 1.324 77 R HN 0.394 nan 8.270 nan 0.000 0.684 78 Y N -0.661 119.686 120.300 0.078 0.000 2.426 78 Y HA 0.506 5.015 4.550 -0.067 0.000 0.344 78 Y C -2.245 173.650 175.900 -0.008 0.000 1.256 78 Y CA -3.139 54.979 58.100 0.030 0.000 1.451 78 Y CB -0.350 38.165 38.460 0.093 0.000 1.342 78 Y HN -0.019 nan 8.280 nan 0.000 0.600 79 P HA 0.060 nan 4.420 nan 0.000 0.261 79 P C 0.805 178.040 177.300 -0.109 0.000 1.173 79 P CA 2.363 65.425 63.100 -0.063 0.000 0.760 79 P CB 0.501 32.157 31.700 -0.074 0.000 0.783 80 G N 1.898 110.577 108.800 -0.201 0.000 2.234 80 G HA2 -0.264 3.655 3.960 -0.067 0.000 0.260 80 G HA3 -0.264 3.655 3.960 -0.067 0.000 0.260 80 G C 0.486 175.257 174.900 -0.214 0.000 0.987 80 G CA 0.383 45.366 45.100 -0.195 0.000 0.625 80 G HN 0.802 nan 8.290 nan 0.000 0.532 81 S N 0.439 115.901 115.700 -0.396 0.000 2.624 81 S HA 0.626 5.056 4.470 -0.067 0.000 0.263 81 S C -0.764 173.709 174.600 -0.213 0.000 1.287 81 S CA -0.377 57.537 58.200 -0.476 0.000 0.990 81 S CB 1.958 64.487 63.200 -1.118 0.000 0.950 81 S HN 0.001 nan 8.310 nan 0.000 0.561 82 P HA 0.077 nan 4.420 nan 0.000 0.218 82 P C 1.673 178.988 177.300 0.025 0.000 1.149 82 P CA 1.377 64.465 63.100 -0.020 0.000 0.817 82 P CB -0.457 31.236 31.700 -0.012 0.000 0.785 83 G N -0.517 108.256 108.800 -0.046 0.000 2.418 83 G HA2 -0.273 3.647 3.960 -0.067 0.000 0.217 83 G HA3 -0.273 3.647 3.960 -0.067 0.000 0.217 83 G C 1.851 176.761 174.900 0.016 0.000 1.158 83 G CA 1.063 46.152 45.100 -0.018 0.000 0.771 83 G HN 0.304 nan 8.290 nan 0.000 0.545 84 S N -0.570 115.125 115.700 -0.009 0.000 2.370 84 S HA -0.226 4.204 4.470 -0.067 0.000 0.226 84 S C 2.127 176.829 174.600 0.170 0.000 1.033 84 S CA 1.744 60.003 58.200 0.098 0.000 1.011 84 S CB -0.487 62.719 63.200 0.009 0.000 0.852 84 S HN 0.502 nan 8.310 nan 0.000 0.457 85 Y N 1.957 122.256 120.300 -0.002 0.000 2.181 85 Y HA 0.039 4.549 4.550 -0.067 0.000 0.288 85 Y C 2.430 178.318 175.900 -0.020 0.000 1.146 85 Y CA 1.242 59.335 58.100 -0.012 0.000 1.164 85 Y CB -1.025 37.412 38.460 -0.038 0.000 0.982 85 Y HN 0.309 nan 8.280 nan 0.000 0.515 86 A N 0.422 123.202 122.820 -0.067 0.000 1.933 86 A HA -0.076 4.204 4.320 -0.067 0.000 0.218 86 A C 2.428 179.922 177.584 -0.150 0.000 1.175 86 A CA 1.812 53.761 52.037 -0.147 0.000 0.628 86 A CB -1.454 17.524 19.000 -0.037 0.000 0.814 86 A HN 0.594 nan 8.150 nan 0.000 0.444 87 A N -0.297 122.479 122.820 -0.073 0.000 1.877 87 A HA -0.164 4.116 4.320 -0.067 0.000 0.216 87 A C 2.241 179.695 177.584 -0.218 0.000 1.186 87 A CA 1.766 53.771 52.037 -0.053 0.000 0.620 87 A CB -0.498 18.570 19.000 0.114 0.000 0.822 87 A HN 0.527 nan 8.150 nan 0.000 0.443 88 R N -0.892 119.433 120.500 -0.292 0.000 2.096 88 R HA -0.154 4.146 4.340 -0.067 0.000 0.235 88 R C 2.263 178.310 176.300 -0.422 0.000 1.127 88 R CA 1.615 57.431 56.100 -0.473 0.000 0.968 88 R CB -0.151 29.969 30.300 -0.299 0.000 0.861 88 R HN 0.516 nan 8.270 nan 0.000 0.440 89 Q N -0.925 118.627 119.800 -0.413 0.000 2.123 89 Q HA -0.176 4.124 4.340 -0.067 0.000 0.199 89 Q C 1.893 177.740 176.000 -0.256 0.000 0.966 89 Q CA 1.581 57.163 55.803 -0.368 0.000 0.845 89 Q CB -0.418 28.051 28.738 -0.448 0.000 0.907 89 Q HN 0.545 nan 8.270 nan 0.000 0.439 90 H N 1.061 119.947 119.070 -0.307 0.000 2.293 90 H HA -0.023 4.493 4.556 -0.067 0.000 0.300 90 H C 1.967 177.110 175.328 -0.308 0.000 1.082 90 H CA 1.716 57.609 56.048 -0.258 0.000 1.308 90 H CB -0.316 29.312 29.762 -0.223 0.000 1.375 90 H HN 0.114 nan 8.280 nan 0.000 0.495 91 I N -0.113 120.113 120.570 -0.573 0.000 2.208 91 I HA -0.321 3.809 4.170 -0.067 0.000 0.245 91 I C 2.455 178.209 176.117 -0.604 0.000 1.097 91 I CA 1.675 62.521 61.300 -0.756 0.000 1.363 91 I CB -0.266 37.138 38.000 -0.995 0.000 1.051 91 I HN 0.380 nan 8.210 nan 0.000 0.413 92 M N -0.445 118.876 119.600 -0.464 0.000 2.099 92 M HA -0.223 4.217 4.480 -0.067 0.000 0.262 92 M C 2.373 178.508 176.300 -0.274 0.000 1.067 92 M CA 1.772 56.873 55.300 -0.332 0.000 1.124 92 M CB -0.489 31.959 32.600 -0.255 0.000 1.353 92 M HN 0.201 nan 8.290 nan 0.000 0.410 93 Q N -0.084 119.559 119.800 -0.261 0.000 2.061 93 Q HA -0.159 4.141 4.340 -0.067 0.000 0.204 93 Q C 2.189 178.061 176.000 -0.213 0.000 0.984 93 Q CA 1.238 56.925 55.803 -0.194 0.000 0.846 93 Q CB -0.155 28.492 28.738 -0.152 0.000 0.902 93 Q HN 0.353 nan 8.270 nan 0.000 0.421 94 R N 0.261 120.565 120.500 -0.326 0.000 2.120 94 R HA -0.069 4.231 4.340 -0.067 0.000 0.234 94 R C 2.047 178.192 176.300 -0.259 0.000 1.123 94 R CA 1.040 56.956 56.100 -0.307 0.000 0.975 94 R CB -0.417 29.604 30.300 -0.465 0.000 0.866 94 R HN 0.400 nan 8.270 nan 0.000 0.446 95 I N 0.657 121.041 120.570 -0.311 0.000 2.400 95 I HA -0.195 3.935 4.170 -0.067 0.000 0.248 95 I C 2.212 178.231 176.117 -0.162 0.000 1.109 95 I CA 0.854 61.951 61.300 -0.339 0.000 1.425 95 I CB -0.221 37.498 38.000 -0.469 0.000 1.094 95 I HN 0.133 nan 8.210 nan 0.000 0.425 96 Q N 0.889 120.619 119.800 -0.116 0.000 2.226 96 Q HA -0.202 4.098 4.340 -0.067 0.000 0.204 96 Q C 2.107 178.105 176.000 -0.003 0.000 0.975 96 Q CA 1.202 56.986 55.803 -0.030 0.000 0.866 96 Q CB -0.197 28.514 28.738 -0.045 0.000 0.915 96 Q HN 0.583 nan 8.270 nan 0.000 0.440 97 R N 0.168 120.651 120.500 -0.029 0.000 2.280 97 R HA 0.040 4.340 4.340 -0.067 0.000 0.207 97 R C 0.518 176.833 176.300 0.026 0.000 1.043 97 R CA 0.163 56.259 56.100 -0.007 0.000 1.006 97 R CB -0.326 29.959 30.300 -0.025 0.000 0.885 97 R HN 0.072 nan 8.270 nan 0.000 0.467 98 L N 1.766 123.021 121.223 0.053 0.000 2.453 98 L HA 0.086 4.386 4.340 -0.067 0.000 0.261 98 L C 1.459 178.409 176.870 0.135 0.000 1.179 98 L CA -0.287 54.620 54.840 0.113 0.000 0.813 98 L CB 0.860 43.033 42.059 0.190 0.000 1.110 98 L HN 0.157 nan 8.230 nan 0.000 0.466 99 Q N 1.608 121.475 119.800 0.111 0.000 2.123 99 Q HA 0.015 4.315 4.340 -0.067 0.000 0.199 99 Q C 0.750 176.789 176.000 0.066 0.000 0.966 99 Q CA 0.705 56.553 55.803 0.074 0.000 0.845 99 Q CB -0.038 28.728 28.738 0.047 0.000 0.907 99 Q HN 0.791 nan 8.270 nan 0.000 0.439 100 A N 2.085 124.951 122.820 0.077 0.000 2.587 100 A HA -0.098 4.182 4.320 -0.067 0.000 0.233 100 A C -0.052 177.470 177.584 -0.103 0.000 1.049 100 A CA 0.050 52.035 52.037 -0.087 0.000 0.754 100 A CB 0.083 18.937 19.000 -0.243 0.000 0.977 100 A HN 0.136 nan 8.150 nan 0.000 0.509 101 D N 2.153 122.437 120.400 -0.193 0.000 2.671 101 D HA 0.185 4.785 4.640 -0.067 0.000 0.228 101 D C -0.681 175.549 176.300 -0.117 0.000 1.102 101 D CA -0.012 53.926 54.000 -0.104 0.000 1.044 101 D CB -0.514 40.231 40.800 -0.092 0.000 1.113 101 D HN 0.406 nan 8.370 nan 0.000 0.480 102 W N 1.568 122.871 121.300 0.004 0.000 2.238 102 W HA 0.299 4.919 4.660 -0.067 0.000 0.321 102 W C 0.029 176.547 176.519 -0.001 0.000 1.293 102 W CA -0.824 56.523 57.345 0.003 0.000 1.204 102 W CB 0.959 30.417 29.460 -0.003 0.000 1.167 102 W HN -0.097 nan 8.180 nan 0.000 0.553 103 V N 6.009 126.082 119.914 0.265 0.000 2.334 103 V HA 0.303 4.383 4.120 -0.067 0.000 0.281 103 V C -0.011 176.170 176.094 0.145 0.000 1.016 103 V CA -0.938 61.453 62.300 0.152 0.000 0.832 103 V CB 0.512 32.391 31.823 0.093 0.000 0.999 103 V HN 0.347 nan 8.190 nan 0.000 0.439 104 L N 5.212 126.493 121.223 0.096 0.000 2.289 104 L HA 0.588 4.888 4.340 -0.067 0.000 0.285 104 L C 0.124 177.018 176.870 0.041 0.000 1.049 104 L CA -0.137 54.733 54.840 0.051 0.000 0.804 104 L CB 1.256 43.315 42.059 0.000 0.000 1.195 104 L HN 0.635 nan 8.230 nan 0.000 0.428 105 E N 4.059 124.284 120.200 0.042 0.000 2.272 105 E HA 0.464 4.774 4.350 -0.067 0.000 0.269 105 E C -1.212 175.425 176.600 0.060 0.000 0.877 105 E CA -0.769 55.663 56.400 0.052 0.000 0.755 105 E CB 2.834 32.571 29.700 0.062 0.000 1.192 105 E HN 0.295 nan 8.360 nan 0.000 0.422 106 I N 2.545 123.157 120.570 0.069 0.000 2.328 106 I HA 0.133 4.263 4.170 -0.067 0.000 0.287 106 I C -0.300 175.902 176.117 0.141 0.000 1.012 106 I CA -0.653 60.702 61.300 0.091 0.000 1.195 106 I CB 0.807 38.849 38.000 0.069 0.000 1.350 106 I HN 0.562 nan 8.210 nan 0.000 0.464 107 D N 5.548 126.068 120.400 0.199 0.000 2.468 107 D HA 0.200 4.800 4.640 -0.067 0.000 0.218 107 D C -0.375 176.130 176.300 0.342 0.000 1.155 107 D CA 0.058 54.220 54.000 0.271 0.000 0.924 107 D CB 0.647 41.634 40.800 0.312 0.000 1.029 107 D HN 0.365 nan 8.370 nan 0.000 0.515 108 T N 4.127 118.837 114.554 0.259 0.000 2.829 108 T HA 0.587 4.896 4.350 -0.067 0.000 0.282 108 T C -0.396 174.438 174.700 0.224 0.000 0.990 108 T CA -0.462 61.752 62.100 0.190 0.000 1.028 108 T CB 0.399 69.323 68.868 0.093 0.000 0.951 108 T HN 0.348 nan 8.240 nan 0.000 0.460 109 F N 0.625 120.548 119.950 -0.044 0.000 2.711 109 F HA 0.768 5.255 4.527 -0.067 0.000 0.313 109 F C -2.070 173.742 175.800 0.020 0.000 1.141 109 F CA -1.720 56.218 58.000 -0.103 0.000 0.941 109 F CB 0.905 39.602 39.000 -0.505 0.000 1.349 109 F HN 0.326 nan 8.300 nan 0.000 0.464 110 L N 1.726 123.009 121.223 0.101 0.000 2.331 110 L HA 0.787 5.087 4.340 -0.067 0.000 0.275 110 L C -0.267 176.708 176.870 0.176 0.000 1.022 110 L CA -0.788 54.075 54.840 0.038 0.000 0.812 110 L CB 1.914 43.958 42.059 -0.025 0.000 1.257 110 L HN 0.901 nan 8.230 nan 0.000 0.435 111 S N 0.998 116.793 115.700 0.159 0.000 2.550 111 S HA 0.345 4.775 4.470 -0.067 0.000 0.270 111 S C -1.230 173.452 174.600 0.137 0.000 1.145 111 S CA -0.641 57.676 58.200 0.194 0.000 0.852 111 S CB 1.953 65.372 63.200 0.365 0.000 1.119 111 S HN 0.535 nan 8.310 nan 0.000 0.465 112 Q N 1.715 121.586 119.800 0.119 0.000 2.327 112 Q HA 0.627 4.927 4.340 -0.067 0.000 0.254 112 Q C -0.068 176.079 176.000 0.244 0.000 0.952 112 Q CA 0.277 56.205 55.803 0.208 0.000 0.884 112 Q CB 0.954 29.806 28.738 0.190 0.000 1.224 112 Q HN 0.836 nan 8.270 nan 0.000 0.422 113 T N 0.015 114.656 114.554 0.145 0.000 2.812 113 T HA 0.546 4.856 4.350 -0.067 0.000 0.294 113 T C -2.185 172.470 174.700 -0.075 0.000 1.159 113 T CA -1.722 60.417 62.100 0.065 0.000 1.008 113 T CB 1.234 69.951 68.868 -0.251 0.000 1.289 113 T HN 0.411 nan 8.240 nan 0.000 0.514 114 P HA 0.066 nan 4.420 nan 0.000 0.225 114 P C -0.045 176.907 177.300 -0.579 0.000 1.148 114 P CA 0.845 63.720 63.100 -0.374 0.000 0.779 114 P CB -0.174 31.251 31.700 -0.459 0.000 0.780 115 Y N -1.240 118.918 120.300 -0.236 0.000 2.681 115 Y HA 0.473 4.983 4.550 -0.067 0.000 0.267 115 Y C 1.539 177.309 175.900 -0.216 0.000 1.166 115 Y CA 0.105 58.053 58.100 -0.252 0.000 1.209 115 Y CB -0.110 38.127 38.460 -0.372 0.000 1.161 115 Y HN -0.087 nan 8.280 nan 0.000 0.534 116 G N -0.402 108.355 108.800 -0.071 0.000 2.685 116 G HA2 -0.246 3.674 3.960 -0.067 0.000 0.387 116 G HA3 -0.246 3.674 3.960 -0.067 0.000 0.387 116 G C -0.577 174.373 174.900 0.084 0.000 1.324 116 G CA -1.142 43.934 45.100 -0.041 0.000 0.878 116 G HN 0.221 nan 8.290 nan 0.000 0.527 117 Y N 0.795 121.055 120.300 -0.067 0.000 2.717 117 Y HA 0.330 4.840 4.550 -0.067 0.000 0.330 117 Y C 1.660 177.488 175.900 -0.118 0.000 1.217 117 Y CA 0.079 58.146 58.100 -0.055 0.000 1.506 117 Y CB 0.368 38.810 38.460 -0.031 0.000 1.268 117 Y HN 0.460 nan 8.280 nan 0.000 0.561 118 R N 1.096 121.603 120.500 0.011 0.000 2.799 118 R HA 0.385 4.685 4.340 -0.067 0.000 0.270 118 R C -1.205 174.921 176.300 -0.291 0.000 1.010 118 R CA -0.977 54.992 56.100 -0.217 0.000 0.916 118 R CB 2.239 32.275 30.300 -0.440 0.000 1.228 118 R HN 0.518 nan 8.270 nan 0.000 0.469 119 S N 0.837 116.271 115.700 -0.444 0.000 2.525 119 S HA 0.698 5.128 4.470 -0.067 0.000 0.290 119 S C -1.234 172.928 174.600 -0.730 0.000 1.152 119 S CA -0.448 57.500 58.200 -0.420 0.000 1.072 119 S CB 0.444 63.494 63.200 -0.250 0.000 1.027 119 S HN 0.344 nan 8.310 nan 0.000 0.500 120 F N 1.418 120.992 119.950 -0.626 0.000 2.593 120 F HA 0.575 5.062 4.527 -0.067 0.000 0.320 120 F C 0.266 175.834 175.800 -0.387 0.000 1.060 120 F CA -0.723 56.928 58.000 -0.582 0.000 0.940 120 F CB 2.504 40.932 39.000 -0.953 0.000 1.268 120 F HN 0.401 nan 8.300 nan 0.000 0.475 121 S N 1.933 117.731 115.700 0.164 0.000 2.775 121 S HA 0.334 4.764 4.470 -0.067 0.000 0.277 121 S C -1.058 173.807 174.600 0.441 0.000 1.156 121 S CA -0.922 57.438 58.200 0.267 0.000 1.081 121 S CB 0.629 63.949 63.200 0.200 0.000 1.054 121 S HN 0.431 nan 8.310 nan 0.000 0.482 122 N N 2.214 121.199 118.700 0.475 0.000 2.530 122 N HA 0.451 5.151 4.740 -0.067 0.000 0.277 122 N C -0.573 175.112 175.510 0.292 0.000 1.168 122 N CA -0.108 53.222 53.050 0.466 0.000 0.979 122 N CB 0.852 39.611 38.487 0.453 0.000 1.141 122 N HN 0.507 nan 8.380 nan 0.000 0.459 123 I N 2.248 122.956 120.570 0.229 0.000 2.362 123 I HA 0.350 4.480 4.170 -0.067 0.000 0.289 123 I C -0.543 175.646 176.117 0.120 0.000 0.994 123 I CA -0.661 60.696 61.300 0.096 0.000 1.158 123 I CB 1.054 38.999 38.000 -0.092 0.000 1.315 123 I HN 0.204 nan 8.210 nan 0.000 0.451 124 I N 5.072 125.686 120.570 0.073 0.000 2.436 124 I HA 0.311 4.440 4.170 -0.067 0.000 0.289 124 I C -0.009 176.139 176.117 0.053 0.000 1.010 124 I CA -0.109 61.214 61.300 0.038 0.000 1.098 124 I CB 2.001 40.015 38.000 0.023 0.000 1.266 124 I HN 0.389 nan 8.210 nan 0.000 0.434 125 S N 3.909 119.647 115.700 0.063 0.000 2.596 125 S HA 0.722 5.152 4.470 -0.067 0.000 0.318 125 S C -0.673 174.119 174.600 0.321 0.000 1.097 125 S CA -0.307 57.974 58.200 0.135 0.000 1.080 125 S CB 0.479 63.631 63.200 -0.080 0.000 0.991 125 S HN 0.621 nan 8.310 nan 0.000 0.471 126 T N 5.688 120.442 114.554 0.334 0.000 2.824 126 T HA 0.477 4.787 4.350 -0.067 0.000 0.282 126 T C -0.638 174.146 174.700 0.141 0.000 0.993 126 T CA -0.528 61.699 62.100 0.211 0.000 0.967 126 T CB 0.957 69.819 68.868 -0.010 0.000 0.960 126 T HN 0.518 nan 8.240 nan 0.000 0.441 127 L N 3.538 124.743 121.223 -0.029 0.000 2.289 127 L HA 0.449 4.749 4.340 -0.067 0.000 0.285 127 L C 0.227 177.110 176.870 0.021 0.000 1.049 127 L CA -0.803 53.896 54.840 -0.234 0.000 0.804 127 L CB 0.579 42.298 42.059 -0.566 0.000 1.195 127 L HN 0.774 nan 8.230 nan 0.000 0.428 128 N N 2.399 121.095 118.700 -0.005 0.000 2.699 128 N HA -0.139 4.561 4.740 -0.067 0.000 0.257 128 N C -2.162 173.468 175.510 0.201 0.000 1.077 128 N CA -0.068 53.013 53.050 0.051 0.000 0.702 128 N CB -0.734 37.736 38.487 -0.029 0.000 0.886 128 N HN 0.467 nan 8.380 nan 0.000 0.549 129 P HA -0.204 nan 4.420 nan 0.000 0.218 129 P C 1.576 179.017 177.300 0.235 0.000 1.152 129 P CA 2.045 65.221 63.100 0.126 0.000 0.857 129 P CB 0.024 31.766 31.700 0.071 0.000 0.787 130 T N -4.708 109.944 114.554 0.163 0.000 3.107 130 T HA 0.360 4.670 4.350 -0.067 0.000 0.249 130 T C 0.841 175.575 174.700 0.055 0.000 1.096 130 T CA -0.177 61.989 62.100 0.110 0.000 1.012 130 T CB -0.642 68.223 68.868 -0.005 0.000 0.977 130 T HN 0.032 nan 8.240 nan 0.000 0.527 131 A N 2.022 124.918 122.820 0.127 0.000 2.489 131 A HA 0.286 4.566 4.320 -0.067 0.000 0.289 131 A C 1.500 179.080 177.584 -0.007 0.000 1.216 131 A CA -0.389 51.604 52.037 -0.073 0.000 0.883 131 A CB -0.137 18.684 19.000 -0.299 0.000 1.110 131 A HN 0.495 nan 8.150 nan 0.000 0.523 132 K N 1.272 121.554 120.400 -0.196 0.000 2.117 132 K HA -0.234 4.046 4.320 -0.067 0.000 0.215 132 K C 0.472 177.062 176.600 -0.017 0.000 1.053 132 K CA 1.776 57.839 56.287 -0.374 0.000 0.935 132 K CB -0.145 31.759 32.500 -0.992 0.000 0.719 132 K HN 0.764 nan 8.250 nan 0.000 0.460 133 R N -0.124 120.339 120.500 -0.063 0.000 2.664 133 R HA 0.390 4.690 4.340 -0.067 0.000 0.286 133 R C -0.908 175.303 176.300 -0.148 0.000 0.967 133 R CA -0.588 55.556 56.100 0.073 0.000 0.933 133 R CB 1.622 31.967 30.300 0.075 0.000 1.146 133 R HN 0.121 nan 8.270 nan 0.000 0.468 134 H N 0.386 119.477 119.070 0.034 0.000 2.865 134 H HA 0.270 4.786 4.556 -0.067 0.000 0.362 134 H C -1.370 173.915 175.328 -0.072 0.000 1.114 134 H CA -0.830 55.204 56.048 -0.022 0.000 1.208 134 H CB 1.717 31.459 29.762 -0.033 0.000 1.727 134 H HN 0.252 nan 8.280 nan 0.000 0.534 135 L N 3.464 124.677 121.223 -0.017 0.000 2.305 135 L HA 0.530 4.830 4.340 -0.067 0.000 0.281 135 L C -1.172 175.638 176.870 -0.101 0.000 1.085 135 L CA -0.279 54.437 54.840 -0.206 0.000 0.813 135 L CB 0.648 42.494 42.059 -0.354 0.000 1.157 135 L HN 0.443 nan 8.230 nan 0.000 0.436 136 V N 6.548 126.375 119.914 -0.146 0.000 2.448 136 V HA 0.465 4.545 4.120 -0.067 0.000 0.295 136 V C -0.026 175.970 176.094 -0.163 0.000 1.025 136 V CA -0.618 61.601 62.300 -0.136 0.000 0.859 136 V CB 1.463 33.185 31.823 -0.167 0.000 0.988 136 V HN 0.645 nan 8.190 nan 0.000 0.431 137 L N 4.176 125.303 121.223 -0.160 0.000 2.334 137 L HA 0.977 5.277 4.340 -0.067 0.000 0.276 137 L C 0.140 176.851 176.870 -0.266 0.000 1.014 137 L CA -0.385 54.350 54.840 -0.174 0.000 0.815 137 L CB 1.810 43.786 42.059 -0.138 0.000 1.268 137 L HN 0.802 nan 8.230 nan 0.000 0.428 138 A N 1.778 124.465 122.820 -0.223 0.000 2.602 138 A HA 0.907 5.187 4.320 -0.067 0.000 0.290 138 A C -0.957 176.571 177.584 -0.094 0.000 1.114 138 A CA -0.418 51.459 52.037 -0.268 0.000 0.683 138 A CB 1.755 20.636 19.000 -0.198 0.000 1.281 138 A HN 0.994 nan 8.150 nan 0.000 0.416 139 C N -1.332 117.950 119.300 -0.030 0.000 3.211 139 C HA 0.842 5.262 4.460 -0.067 0.000 0.350 139 C C -0.916 174.293 174.990 0.365 0.000 1.413 139 C CA -0.429 58.695 59.018 0.177 0.000 1.203 139 C CB 0.427 28.204 27.740 0.062 0.000 1.506 139 C HN 1.840 nan 8.230 nan 0.000 0.448 140 H N -0.735 118.534 119.070 0.331 0.000 2.469 140 H HA 0.674 5.189 4.556 -0.067 0.000 0.342 140 H C -0.136 175.393 175.328 0.334 0.000 1.115 140 H CA -0.239 56.032 56.048 0.372 0.000 1.204 140 H CB 0.946 30.881 29.762 0.288 0.000 1.492 140 H HN 0.917 nan 8.280 nan 0.000 0.499 141 Y N 1.043 121.457 120.300 0.189 0.000 2.449 141 Y HA 0.172 4.682 4.550 -0.067 0.000 0.254 141 Y C -0.131 175.832 175.900 0.105 0.000 1.140 141 Y CA -0.734 57.409 58.100 0.072 0.000 1.272 141 Y CB -0.031 38.490 38.460 0.101 0.000 1.114 141 Y HN 0.672 nan 8.280 nan 0.000 0.525 142 D N 1.861 122.131 120.400 -0.217 0.000 2.360 142 D HA 0.209 4.808 4.640 -0.067 0.000 0.242 142 D C -0.268 176.141 176.300 0.182 0.000 1.184 142 D CA 0.118 54.062 54.000 -0.093 0.000 0.930 142 D CB 1.674 42.439 40.800 -0.059 0.000 1.161 142 D HN 0.292 nan 8.370 nan 0.000 0.447 143 S N -0.877 114.932 115.700 0.181 0.000 2.513 143 S HA 0.329 4.759 4.470 -0.067 0.000 0.299 143 S C -0.205 174.551 174.600 0.259 0.000 1.087 143 S CA -1.155 57.219 58.200 0.290 0.000 1.012 143 S CB 2.006 65.357 63.200 0.252 0.000 1.044 143 S HN 0.573 nan 8.310 nan 0.000 0.485 144 K N 1.828 122.362 120.400 0.223 0.000 2.484 144 K HA -0.001 4.279 4.320 -0.067 0.000 0.280 144 K C -0.752 175.675 176.600 -0.289 0.000 1.013 144 K CA -0.264 55.894 56.287 -0.215 0.000 1.029 144 K CB 0.104 32.206 32.500 -0.663 0.000 0.902 144 K HN 0.731 nan 8.250 nan 0.000 0.481 145 Y N 4.876 124.868 120.300 -0.513 0.000 2.442 145 Y HA 0.219 4.729 4.550 -0.067 0.000 0.330 145 Y C -1.262 174.168 175.900 -0.782 0.000 1.129 145 Y CA 0.254 58.031 58.100 -0.539 0.000 1.365 145 Y CB 0.303 38.413 38.460 -0.583 0.000 1.233 145 Y HN 0.438 nan 8.280 nan 0.000 0.529 146 F N 3.343 122.472 119.950 -1.368 0.000 2.588 146 F HA 0.285 4.772 4.527 -0.068 0.000 0.314 146 F C -0.375 174.784 175.800 -1.068 0.000 1.134 146 F CA -1.066 56.330 58.000 -1.006 0.000 0.961 146 F CB 1.623 40.326 39.000 -0.495 0.000 1.239 146 F HN 0.514 nan 8.300 nan 0.000 0.448 147 S N 2.227 117.615 115.700 -0.520 0.000 2.564 147 S HA 0.269 4.699 4.470 -0.067 0.000 0.278 147 S C -0.224 174.356 174.600 -0.034 0.000 1.333 147 S CA -0.704 57.341 58.200 -0.258 0.000 1.048 147 S CB 0.229 63.422 63.200 -0.012 0.000 0.900 147 S HN 0.498 nan 8.310 nan 0.000 0.505 148 H N 1.068 120.176 119.070 0.062 0.000 3.140 148 H HA 0.034 4.550 4.556 -0.067 0.000 0.316 148 H C -0.740 174.691 175.328 0.172 0.000 0.986 148 H CA 0.379 56.490 56.048 0.106 0.000 1.397 148 H CB 0.001 29.810 29.762 0.078 0.000 1.377 148 H HN 0.841 nan 8.280 nan 0.000 0.585 149 W N 4.128 125.494 121.300 0.110 0.000 2.499 149 W HA 0.241 4.862 4.660 -0.066 0.000 0.320 149 W C -0.252 176.281 176.519 0.023 0.000 1.010 149 W CA -0.730 56.639 57.345 0.040 0.000 1.267 149 W CB 0.275 29.729 29.460 -0.010 0.000 1.316 149 W HN 0.788 nan 8.180 nan 0.000 0.431 150 N N 5.790 124.176 118.700 -0.524 0.000 2.740 150 N HA -0.328 4.372 4.740 -0.067 0.000 0.248 150 N C -0.063 175.311 175.510 -0.226 0.000 1.062 150 N CA 0.786 53.516 53.050 -0.533 0.000 0.704 150 N CB -0.887 37.018 38.487 -0.971 0.000 0.968 150 N HN 0.700 nan 8.380 nan 0.000 0.547 151 N N -1.320 117.307 118.700 -0.123 0.000 2.741 151 N HA -0.185 4.515 4.740 -0.067 0.000 0.251 151 N C -0.685 174.782 175.510 -0.072 0.000 1.112 151 N CA 1.308 54.296 53.050 -0.103 0.000 0.750 151 N CB -0.557 37.868 38.487 -0.103 0.000 1.119 151 N HN 0.575 nan 8.380 nan 0.000 0.561 152 R N 0.036 120.548 120.500 0.019 0.000 2.514 152 R HA 0.654 4.954 4.340 -0.067 0.000 0.301 152 R C -0.210 176.174 176.300 0.141 0.000 0.962 152 R CA -0.690 55.459 56.100 0.081 0.000 0.882 152 R CB 2.026 32.432 30.300 0.176 0.000 1.143 152 R HN -0.154 nan 8.270 nan 0.000 0.452 153 V N 3.214 123.196 119.914 0.114 0.000 2.581 153 V HA 0.337 4.417 4.120 -0.067 0.000 0.303 153 V C -0.613 175.602 176.094 0.202 0.000 1.041 153 V CA -0.851 61.580 62.300 0.218 0.000 0.907 153 V CB 1.684 33.603 31.823 0.161 0.000 0.994 153 V HN 0.566 nan 8.190 nan 0.000 0.442 154 F N 4.875 124.892 119.950 0.110 0.000 2.424 154 F HA 0.460 4.946 4.527 -0.068 0.000 0.356 154 F C 0.846 176.706 175.800 0.100 0.000 1.110 154 F CA -0.234 57.810 58.000 0.073 0.000 1.161 154 F CB 1.404 40.487 39.000 0.139 0.000 1.115 154 F HN 0.313 nan 8.300 nan 0.000 0.507 155 V N 3.254 122.834 119.914 -0.557 0.000 3.528 155 V HA 0.386 4.465 4.120 -0.067 0.000 0.294 155 V C 0.979 176.741 176.094 -0.553 0.000 1.404 155 V CA 0.112 62.179 62.300 -0.389 0.000 1.065 155 V CB -0.348 31.354 31.823 -0.203 0.000 0.904 155 V HN 1.233 nan 8.190 nan 0.000 0.435 156 G N 1.387 109.456 108.800 -1.218 0.000 2.334 156 G HA2 -0.153 3.766 3.960 -0.067 0.000 0.279 156 G HA3 -0.153 3.766 3.960 -0.067 0.000 0.279 156 G C 1.033 175.777 174.900 -0.261 0.000 0.918 156 G CA 0.793 45.507 45.100 -0.644 0.000 1.314 156 G HN 1.385 nan 8.290 nan 0.000 0.463 157 A N 0.995 123.669 122.820 -0.244 0.000 1.873 157 A HA -0.033 4.247 4.320 -0.067 0.000 0.218 157 A C 2.677 180.208 177.584 -0.089 0.000 1.193 157 A CA 2.889 54.834 52.037 -0.153 0.000 0.629 157 A CB -0.718 18.212 19.000 -0.117 0.000 0.826 157 A HN 1.728 nan 8.150 nan 0.000 0.447 158 T N -3.720 110.818 114.554 -0.027 0.000 3.081 158 T HA 0.105 4.415 4.350 -0.067 0.000 0.255 158 T C 0.263 175.002 174.700 0.065 0.000 1.113 158 T CA 0.984 63.098 62.100 0.023 0.000 1.082 158 T CB -0.001 68.904 68.868 0.062 0.000 0.939 158 T HN 0.280 nan 8.240 nan 0.000 0.506 159 D N 0.842 121.293 120.400 0.085 0.000 2.441 159 D HA 0.376 4.976 4.640 -0.067 0.000 0.287 159 D C -0.768 175.637 176.300 0.174 0.000 1.198 159 D CA -0.528 53.599 54.000 0.212 0.000 0.894 159 D CB 0.388 41.389 40.800 0.335 0.000 1.070 159 D HN 0.081 nan 8.370 nan 0.000 0.499 160 S N 0.924 116.548 115.700 -0.128 0.000 2.526 160 S HA 0.380 4.809 4.470 -0.067 0.000 0.220 160 S C 1.227 175.764 174.600 -0.104 0.000 1.159 160 S CA -0.073 58.058 58.200 -0.115 0.000 1.196 160 S CB 0.993 64.085 63.200 -0.180 0.000 1.225 160 S HN 0.456 nan 8.310 nan 0.000 0.432 161 A N 0.902 123.667 122.820 -0.091 0.000 1.908 161 A HA -0.044 4.236 4.320 -0.067 0.000 0.218 161 A C 2.043 179.575 177.584 -0.086 0.000 1.181 161 A CA 1.766 53.750 52.037 -0.087 0.000 0.627 161 A CB -0.674 18.249 19.000 -0.129 0.000 0.818 161 A HN 0.447 nan 8.150 nan 0.000 0.445 162 V N 0.393 120.248 119.914 -0.100 0.000 2.261 162 V HA -0.173 3.907 4.120 -0.067 0.000 0.246 162 V C -0.037 176.039 176.094 -0.030 0.000 1.047 162 V CA 2.601 64.841 62.300 -0.098 0.000 1.015 162 V CB -1.479 30.295 31.823 -0.081 0.000 0.642 162 V HN 0.356 nan 8.190 nan 0.000 0.446 163 P HA -0.146 nan 4.420 nan 0.000 0.216 163 P C 1.847 179.173 177.300 0.043 0.000 1.153 163 P CA 1.710 64.825 63.100 0.025 0.000 0.858 163 P CB -0.187 31.536 31.700 0.039 0.000 0.789 164 C N -0.660 118.688 119.300 0.079 0.000 2.413 164 C HA -0.119 4.301 4.460 -0.067 0.000 0.277 164 C C 2.897 177.975 174.990 0.147 0.000 1.228 164 C CA 1.452 60.599 59.018 0.214 0.000 1.731 164 C CB -1.791 26.059 27.740 0.183 0.000 2.042 164 C HN 0.233 nan 8.230 nan 0.000 0.468 165 A N -0.068 122.778 122.820 0.043 0.000 1.940 165 A HA -0.215 4.065 4.320 -0.067 0.000 0.219 165 A C 2.121 179.719 177.584 0.023 0.000 1.176 165 A CA 2.016 54.058 52.037 0.009 0.000 0.631 165 A CB -0.596 18.367 19.000 -0.062 0.000 0.814 165 A HN 0.646 nan 8.150 nan 0.000 0.446 166 M N -1.474 118.140 119.600 0.024 0.000 2.159 166 M HA -0.146 4.293 4.480 -0.067 0.000 0.263 166 M C 2.371 178.689 176.300 0.030 0.000 1.063 166 M CA 1.728 57.047 55.300 0.032 0.000 1.110 166 M CB -0.407 32.209 32.600 0.028 0.000 1.374 166 M HN 0.422 nan 8.290 nan 0.000 0.411 167 M N -0.184 119.433 119.600 0.029 0.000 2.132 167 M HA -0.161 4.279 4.480 -0.067 0.000 0.263 167 M C 2.040 178.355 176.300 0.025 0.000 1.065 167 M CA 1.443 56.745 55.300 0.003 0.000 1.122 167 M CB -0.299 32.255 32.600 -0.077 0.000 1.365 167 M HN 0.259 nan 8.290 nan 0.000 0.411 168 L N -0.430 120.821 121.223 0.046 0.000 2.056 168 L HA -0.194 4.106 4.340 -0.067 0.000 0.207 168 L C 2.510 179.370 176.870 -0.016 0.000 1.078 168 L CA 1.126 55.950 54.840 -0.028 0.000 0.749 168 L CB -0.655 41.358 42.059 -0.077 0.000 0.901 168 L HN 0.261 nan 8.230 nan 0.000 0.433 169 E N 0.929 121.138 120.200 0.016 0.000 2.110 169 E HA -0.247 4.063 4.350 -0.067 0.000 0.193 169 E C 2.109 178.739 176.600 0.050 0.000 0.988 169 E CA 1.257 57.679 56.400 0.036 0.000 0.804 169 E CB -0.321 29.411 29.700 0.054 0.000 0.745 169 E HN 0.405 nan 8.360 nan 0.000 0.458 170 L N -0.320 120.934 121.223 0.052 0.000 2.046 170 L HA -0.078 4.222 4.340 -0.067 0.000 0.208 170 L C 2.301 179.231 176.870 0.100 0.000 1.077 170 L CA 1.729 56.613 54.840 0.074 0.000 0.747 170 L CB -0.513 41.588 42.059 0.070 0.000 0.896 170 L HN 0.246 nan 8.230 nan 0.000 0.432 171 A N -0.092 122.778 122.820 0.083 0.000 1.902 171 A HA -0.259 4.021 4.320 -0.067 0.000 0.217 171 A C 2.484 180.155 177.584 0.145 0.000 1.181 171 A CA 1.871 53.995 52.037 0.145 0.000 0.623 171 A CB -0.668 18.299 19.000 -0.056 0.000 0.818 171 A HN 0.532 nan 8.150 nan 0.000 0.443 172 R N -0.477 120.066 120.500 0.072 0.000 2.062 172 R HA -0.043 4.257 4.340 -0.067 0.000 0.229 172 R C 2.329 178.676 176.300 0.078 0.000 1.128 172 R CA 1.361 57.501 56.100 0.067 0.000 0.960 172 R CB -0.422 29.899 30.300 0.036 0.000 0.855 172 R HN 0.415 nan 8.270 nan 0.000 0.432 173 A N 0.920 123.785 122.820 0.074 0.000 1.972 173 A HA -0.065 4.215 4.320 -0.067 0.000 0.219 173 A C 1.887 179.517 177.584 0.076 0.000 1.169 173 A CA 1.077 53.157 52.037 0.071 0.000 0.635 173 A CB -0.194 18.847 19.000 0.069 0.000 0.810 173 A HN 0.369 nan 8.150 nan 0.000 0.446 174 L N -0.996 120.284 121.223 0.095 0.000 2.728 174 L HA 0.102 4.402 4.340 -0.067 0.000 0.238 174 L C 1.484 178.413 176.870 0.098 0.000 1.143 174 L CA 0.221 55.116 54.840 0.092 0.000 0.937 174 L CB -0.116 42.004 42.059 0.102 0.000 1.225 174 L HN 0.240 nan 8.230 nan 0.000 0.507 175 D N 1.695 122.164 120.400 0.115 0.000 2.133 175 D HA -0.287 4.313 4.640 -0.067 0.000 0.192 175 D C 2.123 178.464 176.300 0.068 0.000 1.001 175 D CA 1.699 55.773 54.000 0.123 0.000 0.844 175 D CB 0.270 41.145 40.800 0.124 0.000 0.944 175 D HN 0.187 nan 8.370 nan 0.000 0.447 176 K N -0.001 120.430 120.400 0.052 0.000 2.026 176 K HA -0.161 4.119 4.320 -0.067 0.000 0.208 176 K C 2.091 178.702 176.600 0.018 0.000 1.048 176 K CA 1.265 57.571 56.287 0.030 0.000 0.929 176 K CB 0.033 32.550 32.500 0.028 0.000 0.713 176 K HN 0.034 nan 8.250 nan 0.000 0.439 177 K N 0.440 120.855 120.400 0.025 0.000 2.097 177 K HA -0.061 4.219 4.320 -0.067 0.000 0.205 177 K C 2.017 178.617 176.600 -0.001 0.000 1.050 177 K CA 1.087 57.384 56.287 0.017 0.000 0.938 177 K CB -0.016 32.501 32.500 0.029 0.000 0.718 177 K HN 0.157 nan 8.250 nan 0.000 0.442 178 L N 0.668 121.890 121.223 -0.002 0.000 2.291 178 L HA -0.113 4.187 4.340 -0.067 0.000 0.214 178 L C 2.158 178.963 176.870 -0.109 0.000 1.120 178 L CA 0.166 54.971 54.840 -0.058 0.000 0.799 178 L CB -0.269 41.759 42.059 -0.052 0.000 0.925 178 L HN 0.167 nan 8.230 nan 0.000 0.446 179 L N 0.087 121.270 121.223 -0.067 0.000 2.191 179 L HA -0.157 4.143 4.340 -0.067 0.000 0.212 179 L C 2.569 179.400 176.870 -0.065 0.000 1.103 179 L CA 1.841 56.638 54.840 -0.072 0.000 0.769 179 L CB -0.489 41.551 42.059 -0.031 0.000 0.908 179 L HN 0.304 nan 8.230 nan 0.000 0.438 180 S N -1.654 114.017 115.700 -0.049 0.000 2.603 180 S HA 0.051 4.481 4.470 -0.067 0.000 0.229 180 S C 0.889 175.456 174.600 -0.055 0.000 0.972 180 S CA -0.126 58.050 58.200 -0.041 0.000 0.935 180 S CB -0.790 62.396 63.200 -0.023 0.000 0.769 180 S HN 0.375 nan 8.310 nan 0.000 0.536 191 L N 0.485 121.589 121.223 -0.199 0.000 2.385 191 L HA 0.899 5.199 4.340 -0.067 0.000 0.273 191 L C -0.967 175.751 176.870 -0.252 0.000 0.990 191 L CA -0.051 54.650 54.840 -0.231 0.000 0.821 191 L CB 1.897 43.838 42.059 -0.197 0.000 1.279 191 L HN 0.051 nan 8.230 nan 0.000 0.412 192 S N 3.200 118.670 115.700 -0.383 0.000 2.903 192 S HA 0.791 5.221 4.470 -0.067 0.000 0.314 192 S C -1.743 172.795 174.600 -0.103 0.000 1.177 192 S CA -0.518 57.518 58.200 -0.274 0.000 0.859 192 S CB 1.073 64.088 63.200 -0.309 0.000 1.265 192 S HN 0.716 nan 8.310 nan 0.000 0.584 193 L N 2.092 123.336 121.223 0.034 0.000 2.334 193 L HA 0.721 5.021 4.340 -0.067 0.000 0.273 193 L C -0.704 176.318 176.870 0.253 0.000 1.013 193 L CA -0.018 54.899 54.840 0.129 0.000 0.816 193 L CB 1.702 43.809 42.059 0.081 0.000 1.278 193 L HN 0.773 nan 8.230 nan 0.000 0.431 194 Q N 3.571 123.491 119.800 0.200 0.000 2.345 194 Q HA 0.644 4.944 4.340 -0.067 0.000 0.275 194 Q C -2.185 173.843 176.000 0.046 0.000 1.063 194 Q CA -0.678 55.208 55.803 0.138 0.000 0.819 194 Q CB 1.962 30.659 28.738 -0.067 0.000 1.356 194 Q HN 0.724 nan 8.270 nan 0.000 0.418 195 L N 4.258 125.486 121.223 0.008 0.000 2.346 195 L HA 0.647 4.947 4.340 -0.067 0.000 0.276 195 L C -0.707 175.970 176.870 -0.323 0.000 1.006 195 L CA -0.835 53.869 54.840 -0.227 0.000 0.817 195 L CB 1.910 43.796 42.059 -0.288 0.000 1.272 195 L HN 0.598 nan 8.230 nan 0.000 0.421 196 I N 2.348 122.590 120.570 -0.547 0.000 2.466 196 I HA 0.350 4.480 4.170 -0.067 0.000 0.289 196 I C -1.219 174.428 176.117 -0.783 0.000 1.026 196 I CA -0.269 60.680 61.300 -0.585 0.000 1.078 196 I CB 2.045 39.609 38.000 -0.728 0.000 1.249 196 I HN 0.368 nan 8.210 nan 0.000 0.429 197 F N 5.915 125.683 119.950 -0.303 0.000 2.325 197 F HA 0.444 4.931 4.527 -0.066 0.000 0.369 197 F C -0.116 175.756 175.800 0.119 0.000 1.095 197 F CA -0.549 57.410 58.000 -0.067 0.000 1.082 197 F CB 0.624 39.588 39.000 -0.059 0.000 1.289 197 F HN 0.181 nan 8.300 nan 0.000 0.462 198 F N 1.612 121.820 119.950 0.430 0.000 2.471 198 F HA 0.204 4.691 4.527 -0.067 0.000 0.353 198 F C 0.703 176.719 175.800 0.359 0.000 1.113 198 F CA -0.306 57.931 58.000 0.395 0.000 1.262 198 F CB 0.393 39.574 39.000 0.301 0.000 1.146 198 F HN 0.346 nan 8.300 nan 0.000 0.578 199 D N 0.443 121.158 120.400 0.526 0.000 2.326 199 D HA 0.410 5.010 4.640 -0.067 0.000 0.251 199 D C 0.696 177.199 176.300 0.339 0.000 1.023 199 D CA 0.071 54.198 54.000 0.211 0.000 0.966 199 D CB 1.546 42.528 40.800 0.304 0.000 1.156 199 D HN 0.736 nan 8.370 nan 0.000 0.494 200 G N 1.668 110.651 108.800 0.306 0.000 2.341 200 G HA2 -0.326 3.594 3.960 -0.067 0.000 0.292 200 G HA3 -0.326 3.594 3.960 -0.067 0.000 0.292 200 G C 0.811 175.860 174.900 0.249 0.000 1.021 200 G CA 1.033 46.350 45.100 0.362 0.000 0.905 200 G HN 0.570 nan 8.290 nan 0.000 0.508 201 Q N -0.533 119.338 119.800 0.117 0.000 2.083 201 Q HA -0.052 4.248 4.340 -0.067 0.000 0.198 201 Q C 1.046 177.012 176.000 -0.056 0.000 0.969 201 Q CA 0.969 56.757 55.803 -0.025 0.000 0.838 201 Q CB 0.004 28.598 28.738 -0.240 0.000 0.900 201 Q HN 0.688 nan 8.270 nan 0.000 0.436 202 E N 0.701 120.835 120.200 -0.110 0.000 2.404 202 E HA 0.245 4.555 4.350 -0.067 0.000 0.261 202 E C -0.691 175.862 176.600 -0.079 0.000 1.074 202 E CA 0.164 56.493 56.400 -0.118 0.000 0.917 202 E CB 0.806 30.381 29.700 -0.207 0.000 0.965 202 E HN 0.335 nan 8.360 nan 0.000 0.433 203 A N 1.886 124.675 122.820 -0.053 0.000 2.340 203 A HA 0.297 4.577 4.320 -0.067 0.000 0.268 203 A C 0.394 177.929 177.584 -0.082 0.000 1.100 203 A CA -0.392 51.659 52.037 0.022 0.000 0.803 203 A CB 0.070 19.098 19.000 0.046 0.000 1.043 203 A HN 0.589 nan 8.150 nan 0.000 0.488 204 F N 0.884 120.901 119.950 0.112 0.000 2.259 204 F HA -0.008 4.479 4.527 -0.066 0.000 0.298 204 F C 1.429 177.243 175.800 0.023 0.000 1.088 204 F CA 1.214 59.270 58.000 0.093 0.000 1.358 204 F CB -0.194 38.938 39.000 0.219 0.000 1.040 204 F HN 0.425 nan 8.300 nan 0.000 0.505 205 L N -2.118 119.192 121.223 0.146 0.000 2.611 205 L HA 0.216 4.516 4.340 -0.067 0.000 0.187 205 L C 0.266 177.052 176.870 -0.140 0.000 1.334 205 L CA -0.458 54.398 54.840 0.027 0.000 2.722 205 L CB -0.313 41.785 42.059 0.064 0.000 2.570 205 L HN -0.136 nan 8.230 nan 0.000 1.073 206 H N -1.559 117.545 119.070 0.055 0.000 2.569 206 H HA 0.081 4.597 4.556 -0.067 0.000 0.357 206 H C -1.324 174.083 175.328 0.133 0.000 1.153 206 H CA -0.905 55.211 56.048 0.113 0.000 1.193 206 H CB 1.594 31.436 29.762 0.133 0.000 1.602 206 H HN 0.304 nan 8.280 nan 0.000 0.523 207 W N 2.923 124.342 121.300 0.198 0.000 2.571 207 W HA 0.026 4.649 4.660 -0.063 0.000 0.334 207 W C -0.092 176.488 176.519 0.102 0.000 1.141 207 W CA 1.099 58.526 57.345 0.136 0.000 1.299 207 W CB 0.297 29.858 29.460 0.168 0.000 1.154 207 W HN 0.355 nan 8.180 nan 0.000 0.563 208 S N 5.513 120.395 115.700 -1.363 0.000 2.542 208 S HA 0.368 4.798 4.470 -0.067 0.000 0.276 208 S C -1.946 171.839 174.600 -1.358 0.000 1.148 208 S CA -1.189 56.215 58.200 -1.327 0.000 0.886 208 S CB 1.692 64.579 63.200 -0.523 0.000 1.109 208 S HN 0.243 nan 8.310 nan 0.000 0.458 209 P HA -0.140 nan 4.420 nan 0.000 0.217 209 P C 0.835 177.907 177.300 -0.380 0.000 1.151 209 P CA 1.587 64.385 63.100 -0.504 0.000 0.849 209 P CB 0.127 31.669 31.700 -0.264 0.000 0.787 210 Q N -1.769 117.820 119.800 -0.351 0.000 2.354 210 Q HA 0.023 4.323 4.340 -0.067 0.000 0.203 210 Q C 0.558 176.368 176.000 -0.316 0.000 0.933 210 Q CA 0.781 56.428 55.803 -0.259 0.000 0.901 210 Q CB -0.454 28.194 28.738 -0.150 0.000 1.007 210 Q HN 0.172 nan 8.270 nan 0.000 0.495 211 D N 0.868 121.062 120.400 -0.342 0.000 2.505 211 D HA 0.366 4.965 4.640 -0.067 0.000 0.242 211 D C -1.079 175.025 176.300 -0.327 0.000 1.136 211 D CA -0.166 53.705 54.000 -0.215 0.000 0.954 211 D CB -0.086 40.692 40.800 -0.037 0.000 1.002 211 D HN 0.119 nan 8.370 nan 0.000 0.512 212 S N 1.304 116.623 115.700 -0.635 0.000 2.716 212 S HA 0.078 4.508 4.470 -0.067 0.000 0.277 212 S C -0.206 174.122 174.600 -0.454 0.000 0.874 212 S CA -0.728 57.264 58.200 -0.346 0.000 1.049 212 S CB -0.510 62.656 63.200 -0.055 0.000 1.319 212 S HN 0.464 nan 8.310 nan 0.000 0.457 213 L N 0.288 121.398 121.223 -0.188 0.000 3.737 213 L HA -0.280 4.020 4.340 -0.067 0.000 0.418 213 L C 1.004 177.753 176.870 -0.202 0.000 1.216 213 L CA 0.872 55.611 54.840 -0.168 0.000 0.915 213 L CB -2.449 39.517 42.059 -0.155 0.000 1.834 213 L HN 0.806 nan 8.230 nan 0.000 0.943 214 Y N 0.371 120.595 120.300 -0.128 0.000 2.114 214 Y HA -0.174 4.336 4.550 -0.066 0.000 0.284 214 Y C 2.476 178.359 175.900 -0.028 0.000 1.143 214 Y CA 2.083 60.058 58.100 -0.208 0.000 1.135 214 Y CB -0.521 37.500 38.460 -0.732 0.000 0.980 214 Y HN 0.364 nan 8.280 nan 0.000 0.499 215 G N -0.587 108.386 108.800 0.287 0.000 2.421 215 G HA2 -0.283 3.637 3.960 -0.067 0.000 0.216 215 G HA3 -0.283 3.637 3.960 -0.067 0.000 0.216 215 G C 1.845 176.910 174.900 0.275 0.000 1.171 215 G CA 1.495 46.865 45.100 0.451 0.000 0.775 215 G HN 0.485 nan 8.290 nan 0.000 0.543 216 S N 0.494 116.188 115.700 -0.010 0.000 2.383 216 S HA -0.017 4.413 4.470 -0.067 0.000 0.227 216 S C 2.229 176.701 174.600 -0.215 0.000 1.026 216 S CA 0.946 59.005 58.200 -0.234 0.000 0.981 216 S CB -0.317 62.441 63.200 -0.736 0.000 0.818 216 S HN 0.405 nan 8.310 nan 0.000 0.472 217 R N 0.314 120.684 120.500 -0.216 0.000 2.096 217 R HA -0.089 4.211 4.340 -0.067 0.000 0.235 217 R C 2.594 178.737 176.300 -0.262 0.000 1.127 217 R CA 1.554 57.502 56.100 -0.254 0.000 0.968 217 R CB -0.599 29.577 30.300 -0.207 0.000 0.861 217 R HN 0.649 nan 8.270 nan 0.000 0.440 218 H N 0.592 119.452 119.070 -0.351 0.000 2.333 218 H HA -0.078 4.438 4.556 -0.067 0.000 0.302 218 H C 1.960 177.077 175.328 -0.351 0.000 1.075 218 H CA 1.256 57.005 56.048 -0.498 0.000 1.348 218 H CB 0.118 29.160 29.762 -1.200 0.000 1.393 218 H HN 0.092 nan 8.280 nan 0.000 0.509 219 L N 1.302 122.427 121.223 -0.164 0.000 2.093 219 L HA 0.005 4.304 4.340 -0.067 0.000 0.208 219 L C 2.701 179.480 176.870 -0.152 0.000 1.085 219 L CA 1.784 56.608 54.840 -0.028 0.000 0.755 219 L CB -1.107 41.175 42.059 0.371 0.000 0.904 219 L HN 0.338 nan 8.230 nan 0.000 0.435 220 A N -0.500 122.066 122.820 -0.422 0.000 1.858 220 A HA -0.109 4.171 4.320 -0.067 0.000 0.216 220 A C 2.464 179.790 177.584 -0.430 0.000 1.190 220 A CA 1.807 53.369 52.037 -0.793 0.000 0.617 220 A CB -1.194 17.030 19.000 -1.293 0.000 0.827 220 A HN 0.511 nan 8.150 nan 0.000 0.443 221 A N -0.342 122.244 122.820 -0.391 0.000 1.908 221 A HA -0.202 4.078 4.320 -0.067 0.000 0.218 221 A C 2.158 179.590 177.584 -0.254 0.000 1.181 221 A CA 2.109 53.969 52.037 -0.295 0.000 0.627 221 A CB -0.473 18.352 19.000 -0.292 0.000 0.818 221 A HN 0.569 nan 8.150 nan 0.000 0.445 222 K N -0.857 119.348 120.400 -0.326 0.000 2.001 222 K HA -0.088 4.192 4.320 -0.067 0.000 0.208 222 K C 2.106 178.640 176.600 -0.111 0.000 1.048 222 K CA 1.692 57.831 56.287 -0.246 0.000 0.932 222 K CB -0.262 32.038 32.500 -0.334 0.000 0.715 222 K HN 0.503 nan 8.250 nan 0.000 0.437 223 M N 0.201 119.754 119.600 -0.077 0.000 2.213 223 M HA -0.114 4.326 4.480 -0.067 0.000 0.263 223 M C 2.249 178.557 176.300 0.013 0.000 1.062 223 M CA 1.452 56.754 55.300 0.003 0.000 1.105 223 M CB -0.186 32.461 32.600 0.079 0.000 1.385 223 M HN 0.257 nan 8.290 nan 0.000 0.417 224 A N 0.066 122.862 122.820 -0.040 0.000 2.015 224 A HA -0.096 4.183 4.320 -0.067 0.000 0.219 224 A C 2.018 179.607 177.584 0.009 0.000 1.163 224 A CA 1.798 53.823 52.037 -0.019 0.000 0.646 224 A CB -0.531 18.418 19.000 -0.086 0.000 0.806 224 A HN 0.563 nan 8.150 nan 0.000 0.448 225 S N -1.766 113.925 115.700 -0.015 0.000 2.602 225 S HA 0.260 4.690 4.470 -0.067 0.000 0.240 225 S C 0.077 174.689 174.600 0.019 0.000 0.992 225 S CA -0.152 58.047 58.200 -0.001 0.000 0.971 225 S CB -0.057 63.125 63.200 -0.030 0.000 0.855 225 S HN 0.140 nan 8.310 nan 0.000 0.481 226 T N 4.948 119.526 114.554 0.041 0.000 2.788 226 T HA 0.465 4.775 4.350 -0.067 0.000 0.296 226 T C -2.919 171.846 174.700 0.107 0.000 1.009 226 T CA -1.498 60.638 62.100 0.061 0.000 0.949 226 T CB 1.369 70.269 68.868 0.053 0.000 0.946 226 T HN 0.071 nan 8.240 nan 0.000 0.453 227 P HA 0.188 nan 4.420 nan 0.000 0.265 227 P C -0.788 176.630 177.300 0.197 0.000 1.193 227 P CA 0.123 63.294 63.100 0.118 0.000 0.765 227 P CB 0.320 32.063 31.700 0.071 0.000 0.823 228 H N 2.750 121.884 119.070 0.107 0.000 3.029 228 H HA 0.384 4.900 4.556 -0.067 0.000 0.358 228 H C -2.776 172.665 175.328 0.189 0.000 1.129 228 H CA -1.904 54.221 56.048 0.128 0.000 1.230 228 H CB 1.644 31.505 29.762 0.166 0.000 1.827 228 H HN 0.210 nan 8.280 nan 0.000 0.530 229 P HA 0.184 nan 4.420 nan 0.000 0.275 229 P C -2.602 174.556 177.300 -0.237 0.000 1.266 229 P CA -1.589 61.034 63.100 -0.795 0.000 0.793 229 P CB -0.121 31.172 31.700 -0.678 0.000 1.074 230 P HA -0.031 nan 4.420 nan 0.000 0.259 230 P C 1.054 178.331 177.300 -0.038 0.000 1.163 230 P CA 2.008 65.089 63.100 -0.031 0.000 0.760 230 P CB -0.555 31.135 31.700 -0.017 0.000 0.762 231 G N 2.052 110.848 108.800 -0.008 0.000 2.195 231 G HA2 -0.210 3.710 3.960 -0.067 0.000 0.246 231 G HA3 -0.210 3.710 3.960 -0.067 0.000 0.246 231 G C 0.490 175.389 174.900 -0.001 0.000 0.984 231 G CA -0.037 45.059 45.100 -0.007 0.000 0.633 231 G HN 0.849 nan 8.290 nan 0.000 0.525 232 A N -0.072 122.749 122.820 0.002 0.000 2.520 232 A HA 0.633 4.913 4.320 -0.067 0.000 0.235 232 A C 1.334 178.932 177.584 0.023 0.000 1.065 232 A CA 1.282 53.333 52.037 0.023 0.000 0.764 232 A CB 0.172 19.206 19.000 0.055 0.000 1.002 232 A HN 0.525 nan 8.150 nan 0.000 0.502 233 R N 1.632 122.144 120.500 0.019 0.000 2.090 233 R HA 0.089 4.389 4.340 -0.067 0.000 0.219 233 R C 1.410 177.709 176.300 -0.003 0.000 1.100 233 R CA 1.107 57.213 56.100 0.009 0.000 0.991 233 R CB 0.252 30.556 30.300 0.008 0.000 0.893 233 R HN 0.766 nan 8.270 nan 0.000 0.443 234 G N 0.507 109.292 108.800 -0.024 0.000 3.979 234 G HA2 0.069 3.989 3.960 -0.067 0.000 0.287 234 G HA3 0.069 3.989 3.960 -0.067 0.000 0.287 234 G C -0.337 174.452 174.900 -0.186 0.000 1.011 234 G CA -0.195 44.867 45.100 -0.063 0.000 0.818 234 G HN 0.224 nan 8.290 nan 0.000 0.470 235 T N -1.169 113.268 114.554 -0.193 0.000 2.863 235 T HA 0.704 5.014 4.350 -0.067 0.000 0.285 235 T C 0.137 174.793 174.700 -0.074 0.000 1.009 235 T CA -0.283 61.535 62.100 -0.471 0.000 0.989 235 T CB 2.112 70.806 68.868 -0.291 0.000 1.004 235 T HN 0.351 nan 8.240 nan 0.000 0.455 236 S N 2.003 117.767 115.700 0.106 0.000 2.758 236 S HA 0.328 4.758 4.470 -0.067 0.000 0.292 236 S C 1.101 175.927 174.600 0.377 0.000 1.131 236 S CA -0.929 57.450 58.200 0.298 0.000 0.997 236 S CB 1.183 64.565 63.200 0.303 0.000 1.111 236 S HN 0.760 nan 8.310 nan 0.000 0.552 237 Q N -0.296 119.653 119.800 0.249 0.000 2.224 237 Q HA 0.046 4.345 4.340 -0.067 0.000 0.203 237 Q C 1.825 177.921 176.000 0.161 0.000 0.970 237 Q CA 1.021 56.892 55.803 0.114 0.000 0.865 237 Q CB -0.534 28.191 28.738 -0.022 0.000 0.922 237 Q HN 0.626 nan 8.270 nan 0.000 0.445 238 L N -0.199 121.134 121.223 0.182 0.000 2.093 238 L HA -0.168 4.131 4.340 -0.067 0.000 0.208 238 L C 2.219 179.164 176.870 0.125 0.000 1.085 238 L CA 0.969 55.892 54.840 0.139 0.000 0.755 238 L CB -0.585 41.513 42.059 0.065 0.000 0.904 238 L HN 0.393 nan 8.230 nan 0.000 0.435 239 H N -0.487 118.644 119.070 0.102 0.000 2.456 239 H HA -0.096 4.420 4.556 -0.066 0.000 0.296 239 H C 2.133 177.562 175.328 0.169 0.000 1.079 239 H CA 1.299 57.364 56.048 0.028 0.000 1.322 239 H CB 0.049 29.758 29.762 -0.088 0.000 1.388 239 H HN 0.383 nan 8.280 nan 0.000 0.538 240 G N 0.263 109.360 108.800 0.495 0.000 2.572 240 G HA2 -0.077 3.843 3.960 -0.067 0.000 0.216 240 G HA3 -0.077 3.843 3.960 -0.067 0.000 0.216 240 G C 0.867 175.953 174.900 0.311 0.000 1.133 240 G CA -0.261 45.175 45.100 0.559 0.000 0.791 240 G HN 0.186 nan 8.290 nan 0.000 0.538 241 M N 1.727 121.440 119.600 0.188 0.000 2.538 241 M HA 0.123 4.563 4.480 -0.067 0.000 0.327 241 M C 0.565 176.913 176.300 0.080 0.000 1.545 241 M CA -0.201 55.157 55.300 0.098 0.000 1.380 241 M CB 0.885 33.518 32.600 0.056 0.000 1.657 241 M HN -0.007 nan 8.290 nan 0.000 0.459 242 D N 2.059 122.505 120.400 0.077 0.000 2.092 242 D HA -0.039 4.561 4.640 -0.067 0.000 0.193 242 D C -0.157 176.151 176.300 0.013 0.000 0.994 242 D CA 1.424 55.467 54.000 0.070 0.000 0.828 242 D CB 0.343 41.179 40.800 0.060 0.000 0.963 242 D HN 0.393 nan 8.370 nan 0.000 0.450 243 L N -0.818 120.348 121.223 -0.096 0.000 2.592 243 L HA 0.374 4.674 4.340 -0.067 0.000 0.258 243 L C -2.199 174.578 176.870 -0.156 0.000 0.926 243 L CA -0.887 53.879 54.840 -0.124 0.000 0.885 243 L CB 1.699 43.607 42.059 -0.251 0.000 1.380 243 L HN -0.145 nan 8.230 nan 0.000 0.415 244 L N 5.669 126.823 121.223 -0.117 0.000 2.276 244 L HA 0.653 4.953 4.340 -0.067 0.000 0.286 244 L C -1.153 175.654 176.870 -0.106 0.000 1.024 244 L CA -0.203 54.546 54.840 -0.152 0.000 0.826 244 L CB 1.410 43.347 42.059 -0.202 0.000 1.211 244 L HN 0.399 nan 8.230 nan 0.000 0.422 245 V N 6.692 126.531 119.914 -0.126 0.000 2.320 245 V HA 0.305 4.385 4.120 -0.067 0.000 0.265 245 V C -0.122 175.930 176.094 -0.069 0.000 1.048 245 V CA -0.458 61.779 62.300 -0.106 0.000 0.865 245 V CB 1.016 32.741 31.823 -0.164 0.000 1.043 245 V HN 0.611 nan 8.190 nan 0.000 0.474 246 L N 6.897 128.118 121.223 -0.003 0.000 2.265 246 L HA 0.594 4.894 4.340 -0.067 0.000 0.289 246 L C -0.639 176.304 176.870 0.121 0.000 1.033 246 L CA -0.042 54.834 54.840 0.060 0.000 0.814 246 L CB 1.195 43.290 42.059 0.059 0.000 1.203 246 L HN 0.414 nan 8.230 nan 0.000 0.423 247 L N 5.158 126.435 121.223 0.090 0.000 2.289 247 L HA 0.639 4.939 4.340 -0.067 0.000 0.285 247 L C -0.421 176.545 176.870 0.161 0.000 1.049 247 L CA 0.001 54.903 54.840 0.104 0.000 0.804 247 L CB 1.346 43.431 42.059 0.044 0.000 1.195 247 L HN 0.569 nan 8.230 nan 0.000 0.428 248 D N 2.265 122.773 120.400 0.179 0.000 2.717 248 D HA 0.424 5.024 4.640 -0.067 0.000 0.223 248 D C -0.355 176.021 176.300 0.127 0.000 1.240 248 D CA -0.457 53.651 54.000 0.181 0.000 0.801 248 D CB 1.532 42.464 40.800 0.220 0.000 1.556 248 D HN 0.401 nan 8.370 nan 0.000 0.462 249 L N 1.901 123.192 121.223 0.113 0.000 3.660 249 L HA -0.222 4.078 4.340 -0.067 0.000 0.440 249 L C -0.420 176.493 176.870 0.072 0.000 1.262 249 L CA 0.562 55.445 54.840 0.072 0.000 0.837 249 L CB -1.781 40.253 42.059 -0.042 0.000 1.689 249 L HN 0.386 nan 8.230 nan 0.000 0.890 250 I N -0.511 120.114 120.570 0.092 0.000 2.493 250 I HA 0.629 4.759 4.170 -0.067 0.000 0.298 250 I C 1.189 177.338 176.117 0.053 0.000 0.998 250 I CA 0.412 61.769 61.300 0.095 0.000 1.137 250 I CB 1.734 39.823 38.000 0.148 0.000 1.310 250 I HN 0.302 nan 8.210 nan 0.000 0.445 251 G N 3.659 112.483 108.800 0.040 0.000 2.485 251 G HA2 -0.050 3.870 3.960 -0.067 0.000 0.181 251 G HA3 -0.050 3.870 3.960 -0.067 0.000 0.181 251 G C 0.092 175.026 174.900 0.057 0.000 0.999 251 G CA -0.046 45.082 45.100 0.048 0.000 0.721 251 G HN 0.865 nan 8.290 nan 0.000 0.486 252 A N 0.495 123.336 122.820 0.035 0.000 2.257 252 A HA 0.864 5.144 4.320 -0.067 0.000 0.289 252 A C -2.237 175.360 177.584 0.022 0.000 1.095 252 A CA -1.145 50.917 52.037 0.041 0.000 0.836 252 A CB 0.445 19.470 19.000 0.043 0.000 1.111 252 A HN 0.112 nan 8.150 nan 0.000 0.497 253 P HA 0.158 nan 4.420 nan 0.000 0.274 253 P C -0.709 176.609 177.300 0.029 0.000 1.237 253 P CA -0.218 62.909 63.100 0.044 0.000 0.793 253 P CB 0.223 31.955 31.700 0.052 0.000 0.977 254 N N -1.125 117.617 118.700 0.071 0.000 2.686 254 N HA -0.131 4.569 4.740 -0.067 0.000 0.261 254 N C -2.039 173.483 175.510 0.019 0.000 1.001 254 N CA 0.449 53.551 53.050 0.088 0.000 0.764 254 N CB -1.562 36.953 38.487 0.046 0.000 0.898 254 N HN 0.424 nan 8.380 nan 0.000 0.544 255 P HA 0.147 nan 4.420 nan 0.000 0.275 255 P C -0.178 176.985 177.300 -0.228 0.000 1.228 255 P CA 0.114 63.046 63.100 -0.279 0.000 0.786 255 P CB 0.900 32.280 31.700 -0.534 0.000 0.927 256 T N -0.526 113.841 114.554 -0.311 0.000 2.892 256 T HA 0.522 4.832 4.350 -0.067 0.000 0.311 256 T C -0.558 174.035 174.700 -0.179 0.000 1.033 256 T CA -0.582 61.460 62.100 -0.098 0.000 0.991 256 T CB -0.281 68.626 68.868 0.066 0.000 0.981 256 T HN 0.059 nan 8.240 nan 0.000 0.457 257 F N 5.318 125.279 119.950 0.018 0.000 2.405 257 F HA 0.474 4.961 4.527 -0.067 0.000 0.355 257 F C -1.842 173.999 175.800 0.067 0.000 1.121 257 F CA -2.244 55.794 58.000 0.063 0.000 1.112 257 F CB 1.481 40.529 39.000 0.080 0.000 1.126 257 F HN 0.369 nan 8.300 nan 0.000 0.481 258 P HA 0.117 nan 4.420 nan 0.000 0.283 258 P C -1.215 175.481 177.300 -1.007 0.000 1.271 258 P CA -0.763 61.779 63.100 -0.931 0.000 0.841 258 P CB 1.350 32.248 31.700 -1.337 0.000 1.122 259 N N 0.702 118.587 118.700 -1.359 0.000 2.422 259 N HA 0.166 4.866 4.740 -0.067 0.000 0.264 259 N C 0.124 175.142 175.510 -0.821 0.000 1.063 259 N CA -0.336 51.955 53.050 -1.265 0.000 0.959 259 N CB 0.167 37.873 38.487 -1.302 0.000 1.087 259 N HN 0.224 nan 8.380 nan 0.000 0.483 260 F N 2.495 122.125 119.950 -0.532 0.000 2.437 260 F HA 0.309 4.801 4.527 -0.058 0.000 0.288 260 F C -0.165 175.107 175.800 -0.879 0.000 1.085 260 F CA -0.004 57.526 58.000 -0.785 0.000 1.430 260 F CB 0.308 38.560 39.000 -1.247 0.000 1.120 260 F HN 0.319 nan 8.300 nan 0.000 0.556 261 F N 0.437 120.509 119.950 0.203 0.000 2.540 261 F HA 0.394 4.884 4.527 -0.061 0.000 0.317 261 F C -1.653 174.208 175.800 0.101 0.000 1.104 261 F CA -2.992 55.098 58.000 0.150 0.000 0.913 261 F CB 0.711 39.812 39.000 0.169 0.000 1.170 261 F HN -0.350 nan 8.300 nan 0.000 0.450 262 P HA -0.144 nan 4.420 nan 0.000 0.221 262 P C 0.684 178.084 177.300 0.166 0.000 1.150 262 P CA 1.374 64.567 63.100 0.155 0.000 0.800 262 P CB 0.136 31.906 31.700 0.116 0.000 0.787 263 N N 0.342 119.164 118.700 0.204 0.000 2.461 263 N HA -0.043 4.657 4.740 -0.067 0.000 0.188 263 N C 0.805 176.462 175.510 0.246 0.000 1.134 263 N CA 0.742 53.895 53.050 0.172 0.000 0.878 263 N CB -0.735 37.825 38.487 0.122 0.000 0.972 263 N HN 0.174 nan 8.380 nan 0.000 0.456 264 S N -3.442 112.446 115.700 0.313 0.000 2.893 264 S HA 0.504 4.934 4.470 -0.067 0.000 0.258 264 S C 1.413 176.246 174.600 0.389 0.000 1.034 264 S CA -0.031 58.428 58.200 0.433 0.000 1.167 264 S CB -0.079 63.394 63.200 0.454 0.000 1.137 264 S HN 0.292 nan 8.310 nan 0.000 0.650 265 A N 3.858 126.830 122.820 0.253 0.000 1.940 265 A HA -0.143 4.137 4.320 -0.067 0.000 0.219 265 A C 2.316 180.010 177.584 0.183 0.000 1.176 265 A CA 1.631 53.787 52.037 0.198 0.000 0.631 265 A CB -0.816 18.242 19.000 0.097 0.000 0.814 265 A HN 0.743 nan 8.150 nan 0.000 0.446 266 R N -1.754 118.773 120.500 0.045 0.000 2.152 266 R HA -0.169 4.131 4.340 -0.067 0.000 0.232 266 R C 1.808 178.014 176.300 -0.157 0.000 1.117 266 R CA 1.557 57.578 56.100 -0.131 0.000 0.981 266 R CB -0.590 29.515 30.300 -0.326 0.000 0.870 266 R HN 0.662 nan 8.270 nan 0.000 0.451 267 W N 0.062 121.512 121.300 0.251 0.000 2.576 267 W HA 0.082 4.701 4.660 -0.068 0.000 0.270 267 W C 1.913 178.570 176.519 0.230 0.000 1.255 267 W CA -0.323 57.219 57.345 0.329 0.000 1.314 267 W CB -0.186 29.522 29.460 0.415 0.000 1.101 267 W HN -0.001 nan 8.180 nan 0.000 0.595 268 F N 1.754 121.847 119.950 0.238 0.000 2.186 268 F HA -0.157 4.329 4.527 -0.068 0.000 0.299 268 F C 2.062 177.880 175.800 0.030 0.000 1.090 268 F CA 1.831 59.878 58.000 0.078 0.000 1.307 268 F CB -0.298 38.756 39.000 0.090 0.000 1.019 268 F HN -0.146 nan 8.300 nan 0.000 0.489 269 E N -0.314 120.009 120.200 0.205 0.000 2.150 269 E HA -0.188 4.122 4.350 -0.067 0.000 0.193 269 E C 2.224 178.827 176.600 0.005 0.000 0.985 269 E CA 0.512 56.965 56.400 0.088 0.000 0.814 269 E CB -0.079 29.671 29.700 0.084 0.000 0.752 269 E HN 0.235 nan 8.360 nan 0.000 0.466 270 R N 0.629 121.175 120.500 0.077 0.000 2.081 270 R HA -0.071 4.229 4.340 -0.067 0.000 0.235 270 R C 2.386 178.723 176.300 0.062 0.000 1.131 270 R CA 0.804 56.989 56.100 0.142 0.000 0.960 270 R CB -0.775 29.763 30.300 0.398 0.000 0.856 270 R HN 0.262 nan 8.270 nan 0.000 0.436 271 L N 0.933 122.079 121.223 -0.129 0.000 2.083 271 L HA -0.217 4.083 4.340 -0.067 0.000 0.209 271 L C 2.584 179.185 176.870 -0.449 0.000 1.083 271 L CA 1.403 55.940 54.840 -0.506 0.000 0.752 271 L CB -0.408 40.861 42.059 -1.317 0.000 0.899 271 L HN 0.249 nan 8.230 nan 0.000 0.433 272 Q N -0.341 119.242 119.800 -0.361 0.000 2.050 272 Q HA -0.196 4.104 4.340 -0.067 0.000 0.202 272 Q C 2.481 178.499 176.000 0.030 0.000 0.980 272 Q CA 1.595 57.343 55.803 -0.093 0.000 0.840 272 Q CB -0.296 28.425 28.738 -0.028 0.000 0.898 272 Q HN 0.565 nan 8.270 nan 0.000 0.424 273 A N 1.133 123.962 122.820 0.016 0.000 1.908 273 A HA -0.191 4.089 4.320 -0.067 0.000 0.218 273 A C 2.068 179.715 177.584 0.106 0.000 1.181 273 A CA 1.272 53.348 52.037 0.066 0.000 0.627 273 A CB -0.695 18.329 19.000 0.039 0.000 0.818 273 A HN 0.300 nan 8.150 nan 0.000 0.445 274 I N -0.687 119.926 120.570 0.072 0.000 2.179 274 I HA -0.255 3.875 4.170 -0.067 0.000 0.242 274 I C 2.596 178.768 176.117 0.092 0.000 1.088 274 I CA 1.797 63.146 61.300 0.081 0.000 1.357 274 I CB -0.356 37.694 38.000 0.084 0.000 1.051 274 I HN 0.580 nan 8.210 nan 0.000 0.409 275 E N 0.533 120.796 120.200 0.105 0.000 2.077 275 E HA -0.334 3.976 4.350 -0.067 0.000 0.193 275 E C 2.168 178.836 176.600 0.114 0.000 0.989 275 E CA 1.625 58.104 56.400 0.132 0.000 0.800 275 E CB -0.117 29.743 29.700 0.267 0.000 0.746 275 E HN 0.541 nan 8.360 nan 0.000 0.452 276 H N 0.183 119.296 119.070 0.071 0.000 2.321 276 H HA -0.118 4.397 4.556 -0.067 0.000 0.300 276 H C 2.022 177.409 175.328 0.097 0.000 1.087 276 H CA 2.141 58.236 56.048 0.077 0.000 1.319 276 H CB 0.023 29.818 29.762 0.055 0.000 1.379 276 H HN 0.151 nan 8.280 nan 0.000 0.501 277 E N 0.335 120.596 120.200 0.102 0.000 2.072 277 E HA -0.090 4.220 4.350 -0.067 0.000 0.191 277 E C 2.313 178.911 176.600 -0.005 0.000 0.985 277 E CA 1.114 57.537 56.400 0.040 0.000 0.801 277 E CB -0.414 29.334 29.700 0.079 0.000 0.750 277 E HN 0.577 nan 8.360 nan 0.000 0.452 278 L N 0.284 121.514 121.223 0.011 0.000 2.131 278 L HA -0.197 4.103 4.340 -0.067 0.000 0.210 278 L C 2.705 179.539 176.870 -0.060 0.000 1.092 278 L CA 1.483 56.315 54.840 -0.015 0.000 0.759 278 L CB -0.589 41.470 42.059 -0.000 0.000 0.903 278 L HN 0.390 nan 8.230 nan 0.000 0.435 279 H N 0.309 119.279 119.070 -0.167 0.000 2.307 279 H HA -0.121 4.397 4.556 -0.063 0.000 0.303 279 H C 1.954 177.199 175.328 -0.139 0.000 1.073 279 H CA 1.291 57.230 56.048 -0.183 0.000 1.338 279 H CB 0.353 30.003 29.762 -0.186 0.000 1.389 279 H HN 0.239 nan 8.280 nan 0.000 0.503 280 E N 0.966 121.111 120.200 -0.091 0.000 2.160 280 E HA -0.116 4.194 4.350 -0.067 0.000 0.195 280 E C 2.384 178.919 176.600 -0.107 0.000 0.991 280 E CA 0.508 56.845 56.400 -0.106 0.000 0.810 280 E CB -0.158 29.469 29.700 -0.122 0.000 0.742 280 E HN 0.530 nan 8.360 nan 0.000 0.466 281 L N -0.136 121.032 121.223 -0.093 0.000 2.599 281 L HA 0.101 4.401 4.340 -0.067 0.000 0.230 281 L C 1.121 177.937 176.870 -0.089 0.000 1.141 281 L CA 0.315 55.115 54.840 -0.067 0.000 0.877 281 L CB -0.395 41.640 42.059 -0.039 0.000 1.009 281 L HN 0.142 nan 8.230 nan 0.000 0.447 282 G N 0.803 109.511 108.800 -0.154 0.000 2.273 282 G HA2 -0.285 3.635 3.960 -0.067 0.000 0.280 282 G HA3 -0.285 3.635 3.960 -0.067 0.000 0.280 282 G C 0.533 175.370 174.900 -0.105 0.000 1.047 282 G CA 0.209 45.212 45.100 -0.162 0.000 0.869 282 G HN 0.407 nan 8.290 nan 0.000 0.502 283 L N -1.167 119.998 121.223 -0.096 0.000 2.640 283 L HA 0.411 4.711 4.340 -0.067 0.000 0.230 283 L C 1.152 178.001 176.870 -0.036 0.000 1.123 283 L CA 0.014 54.825 54.840 -0.048 0.000 0.900 283 L CB 0.058 42.100 42.059 -0.027 0.000 1.146 283 L HN 0.225 nan 8.230 nan 0.000 0.484 284 L N -0.014 121.169 121.223 -0.067 0.000 2.330 284 L HA 0.462 4.762 4.340 -0.067 0.000 0.271 284 L C -0.236 176.655 176.870 0.035 0.000 1.013 284 L CA -0.825 54.003 54.840 -0.020 0.000 0.816 284 L CB 1.817 43.799 42.059 -0.128 0.000 1.287 284 L HN -0.174 nan 8.230 nan 0.000 0.435 285 K N 1.256 121.715 120.400 0.098 0.000 2.183 285 K HA 0.190 4.470 4.320 -0.067 0.000 0.274 285 K C -0.640 176.053 176.600 0.156 0.000 1.009 285 K CA -0.183 56.164 56.287 0.100 0.000 0.888 285 K CB 0.630 33.182 32.500 0.085 0.000 1.078 285 K HN 0.487 nan 8.250 nan 0.000 0.459 286 D N 2.801 123.273 120.400 0.119 0.000 2.755 286 D HA -0.274 4.326 4.640 -0.067 0.000 0.227 286 D C -0.861 175.551 176.300 0.186 0.000 1.211 286 D CA 1.006 55.080 54.000 0.124 0.000 0.663 286 D CB -0.915 39.943 40.800 0.098 0.000 0.983 286 D HN 0.564 nan 8.370 nan 0.000 0.407 287 H N -0.177 118.953 119.070 0.099 0.000 2.600 287 H HA 0.494 5.011 4.556 -0.065 0.000 0.357 287 H C -0.738 174.700 175.328 0.182 0.000 1.106 287 H CA -0.319 55.798 56.048 0.114 0.000 1.193 287 H CB 1.745 31.595 29.762 0.146 0.000 1.594 287 H HN 0.120 nan 8.280 nan 0.000 0.526 288 S N 4.431 119.991 115.700 -0.233 0.000 2.542 288 S HA 0.322 4.752 4.470 -0.067 0.000 0.293 288 S C 1.111 175.461 174.600 -0.417 0.000 1.089 288 S CA -0.908 57.222 58.200 -0.116 0.000 0.961 288 S CB 1.594 64.753 63.200 -0.069 0.000 1.062 288 S HN 0.610 nan 8.310 nan 0.000 0.483 289 L N 1.030 122.032 121.223 -0.369 0.000 2.093 289 L HA -0.040 4.260 4.340 -0.067 0.000 0.208 289 L C 2.616 179.384 176.870 -0.170 0.000 1.085 289 L CA 1.127 55.793 54.840 -0.290 0.000 0.755 289 L CB -0.465 41.476 42.059 -0.196 0.000 0.904 289 L HN 0.714 nan 8.230 nan 0.000 0.435 290 E N 0.385 120.509 120.200 -0.127 0.000 2.118 290 E HA -0.145 4.165 4.350 -0.067 0.000 0.195 290 E C 1.631 178.167 176.600 -0.107 0.000 0.992 290 E CA 1.351 57.700 56.400 -0.085 0.000 0.804 290 E CB -0.212 29.453 29.700 -0.059 0.000 0.741 290 E HN 0.448 nan 8.360 nan 0.000 0.458 291 G N 1.953 110.649 108.800 -0.172 0.000 4.125 291 G HA2 0.146 4.066 3.960 -0.067 0.000 0.301 291 G HA3 0.146 4.066 3.960 -0.067 0.000 0.301 291 G C 0.204 174.912 174.900 -0.320 0.000 1.273 291 G CA -0.580 44.413 45.100 -0.177 0.000 1.095 291 G HN 0.060 nan 8.290 nan 0.000 0.582 292 R N -1.375 118.943 120.500 -0.302 0.000 2.615 292 R HA 0.296 4.595 4.340 -0.067 0.000 0.270 292 R C 0.211 176.412 176.300 -0.165 0.000 1.081 292 R CA -0.456 55.414 56.100 -0.384 0.000 1.154 292 R CB 0.636 30.865 30.300 -0.119 0.000 1.063 292 R HN 0.101 nan 8.270 nan 0.000 0.519 293 Y N 0.207 120.533 120.300 0.044 0.000 2.243 293 Y HA 0.087 4.596 4.550 -0.068 0.000 0.293 293 Y C 0.514 176.303 175.900 -0.185 0.000 1.124 293 Y CA 0.218 58.256 58.100 -0.104 0.000 1.159 293 Y CB -0.154 38.192 38.460 -0.191 0.000 1.008 293 Y HN 0.345 nan 8.280 nan 0.000 0.527 294 F N 2.143 122.311 119.950 0.363 0.000 2.309 294 F HA 0.343 4.830 4.527 -0.068 0.000 0.366 294 F C 0.319 176.289 175.800 0.284 0.000 1.104 294 F CA -1.205 56.943 58.000 0.247 0.000 1.179 294 F CB 0.062 38.939 39.000 -0.205 0.000 1.437 294 F HN -0.049 nan 8.300 nan 0.000 0.528 295 Q N 1.051 121.153 119.800 0.504 0.000 2.199 295 Q HA 0.254 4.554 4.340 -0.067 0.000 0.232 295 Q C -0.093 176.185 176.000 0.464 0.000 0.969 295 Q CA -0.756 55.300 55.803 0.422 0.000 0.925 295 Q CB 1.113 30.088 28.738 0.395 0.000 1.198 295 Q HN 0.527 nan 8.270 nan 0.000 0.494 296 N N 0.975 119.875 118.700 0.333 0.000 3.210 296 N HA 0.076 4.776 4.740 -0.067 0.000 0.314 296 N C -1.445 174.213 175.510 0.247 0.000 1.291 296 N CA -0.055 53.144 53.050 0.249 0.000 1.202 296 N CB -0.167 38.414 38.487 0.156 0.000 1.475 296 N HN 0.332 nan 8.380 nan 0.000 0.554 297 Y N -1.948 118.340 120.300 -0.020 0.000 2.521 297 Y HA 0.415 4.945 4.550 -0.033 0.000 0.332 297 Y C -0.706 175.059 175.900 -0.225 0.000 1.121 297 Y CA -1.609 56.429 58.100 -0.103 0.000 1.037 297 Y CB 0.301 38.714 38.460 -0.079 0.000 1.330 297 Y HN -0.025 nan 8.280 nan 0.000 0.452 298 S N 2.616 118.142 115.700 -0.290 0.000 2.713 298 S HA 0.599 5.029 4.470 -0.067 0.000 0.283 298 S C -1.347 173.051 174.600 -0.335 0.000 1.161 298 S CA -0.613 57.322 58.200 -0.441 0.000 0.999 298 S CB 1.606 64.647 63.200 -0.265 0.000 1.039 298 S HN 0.857 nan 8.310 nan 0.000 0.548 299 Y N 0.600 120.563 120.300 -0.561 0.000 2.341 299 Y HA 0.567 5.079 4.550 -0.064 0.000 0.337 299 Y C 1.106 176.899 175.900 -0.180 0.000 1.014 299 Y CA -0.153 57.718 58.100 -0.381 0.000 1.111 299 Y CB 1.057 39.139 38.460 -0.628 0.000 1.194 299 Y HN 0.885 nan 8.280 nan 0.000 0.462 300 G N 3.984 112.565 108.800 -0.366 0.000 2.877 300 G HA2 -0.159 3.761 3.960 -0.067 0.000 0.211 300 G HA3 -0.159 3.761 3.960 -0.067 0.000 0.211 300 G C 0.964 175.868 174.900 0.007 0.000 1.367 300 G CA 0.736 45.718 45.100 -0.197 0.000 0.807 300 G HN 0.981 nan 8.290 nan 0.000 0.666 301 G N -0.979 107.830 108.800 0.014 0.000 2.711 301 G HA2 0.421 4.341 3.960 -0.067 0.000 0.186 301 G HA3 0.421 4.341 3.960 -0.067 0.000 0.186 301 G C -0.244 174.940 174.900 0.473 0.000 1.635 301 G CA 1.410 46.651 45.100 0.235 0.000 1.065 301 G HN 1.370 nan 8.290 nan 0.000 0.545 302 V N -2.528 117.626 119.914 0.400 0.000 3.049 302 V HA 0.691 4.771 4.120 -0.067 0.000 0.309 302 V C -0.709 175.494 176.094 0.182 0.000 1.148 302 V CA -1.131 61.355 62.300 0.310 0.000 0.990 302 V CB 1.872 33.872 31.823 0.296 0.000 1.039 302 V HN 0.550 nan 8.190 nan 0.000 0.430 303 I N 2.271 122.895 120.570 0.090 0.000 2.378 303 I HA 0.367 4.497 4.170 -0.067 0.000 0.291 303 I C -0.066 176.153 176.117 0.171 0.000 0.992 303 I CA -0.650 60.694 61.300 0.073 0.000 1.154 303 I CB 1.801 39.808 38.000 0.012 0.000 1.315 303 I HN 0.629 nan 8.210 nan 0.000 0.448 304 Q N 5.317 125.132 119.800 0.025 0.000 2.247 304 Q HA 0.114 4.413 4.340 -0.067 0.000 0.288 304 Q C -0.744 175.320 176.000 0.107 0.000 1.079 304 Q CA 0.964 56.760 55.803 -0.012 0.000 0.932 304 Q CB 0.874 29.463 28.738 -0.247 0.000 1.133 304 Q HN 0.527 nan 8.270 nan 0.000 0.377 305 D N 0.363 120.827 120.400 0.107 0.000 2.779 305 D HA 0.087 4.686 4.640 -0.067 0.000 0.331 305 D C -0.315 175.994 176.300 0.014 0.000 1.331 305 D CA -0.476 53.611 54.000 0.145 0.000 0.866 305 D CB 1.054 42.019 40.800 0.274 0.000 1.409 305 D HN 0.206 nan 8.370 nan 0.000 0.486 306 D N -0.536 119.855 120.400 -0.015 0.000 2.351 306 D HA -0.149 4.451 4.640 -0.067 0.000 0.216 306 D C 1.573 177.798 176.300 -0.126 0.000 0.968 306 D CA 0.871 54.730 54.000 -0.235 0.000 0.899 306 D CB -0.038 40.469 40.800 -0.489 0.000 0.907 306 D HN 0.434 nan 8.370 nan 0.000 0.514 307 H N -0.093 118.872 119.070 -0.175 0.000 2.512 307 H HA 0.003 4.519 4.556 -0.066 0.000 0.279 307 H C 2.076 177.390 175.328 -0.024 0.000 0.999 307 H CA -0.004 55.986 56.048 -0.096 0.000 1.283 307 H CB -0.276 29.314 29.762 -0.287 0.000 1.421 307 H HN 0.021 nan 8.280 nan 0.000 0.554 308 I N 2.286 122.384 120.570 -0.787 0.000 2.113 308 I HA -0.178 3.952 4.170 -0.067 0.000 0.242 308 I C -0.427 175.520 176.117 -0.284 0.000 1.064 308 I CA 1.130 62.097 61.300 -0.555 0.000 1.320 308 I CB -2.193 35.568 38.000 -0.399 0.000 1.028 308 I HN 0.255 nan 8.210 nan 0.000 0.406 309 P HA -0.149 nan 4.420 nan 0.000 0.219 309 P C 1.739 178.789 177.300 -0.417 0.000 1.146 309 P CA 1.513 64.408 63.100 -0.342 0.000 0.808 309 P CB -0.078 31.359 31.700 -0.437 0.000 0.779 310 F N -1.747 118.095 119.950 -0.180 0.000 2.220 310 F HA 0.047 4.534 4.527 -0.067 0.000 0.290 310 F C 2.210 177.916 175.800 -0.157 0.000 1.080 310 F CA 0.379 58.300 58.000 -0.132 0.000 1.318 310 F CB -1.329 37.623 39.000 -0.081 0.000 1.063 310 F HN -0.228 nan 8.300 nan 0.000 0.498 311 L N 0.874 122.090 121.223 -0.012 0.000 1.990 311 L HA -0.201 4.099 4.340 -0.067 0.000 0.213 311 L C 2.309 179.095 176.870 -0.140 0.000 1.072 311 L CA 1.870 56.624 54.840 -0.143 0.000 0.755 311 L CB -0.524 41.380 42.059 -0.259 0.000 0.889 311 L HN 0.013 nan 8.230 nan 0.000 0.432 312 R N -0.582 119.831 120.500 -0.145 0.000 2.341 312 R HA -0.067 4.233 4.340 -0.067 0.000 0.213 312 R C 1.274 177.505 176.300 -0.116 0.000 1.082 312 R CA 0.684 56.710 56.100 -0.123 0.000 1.017 312 R CB -0.281 29.943 30.300 -0.126 0.000 0.860 312 R HN 0.457 nan 8.270 nan 0.000 0.473 313 R N -0.618 119.809 120.500 -0.121 0.000 2.546 313 R HA 0.123 4.423 4.340 -0.067 0.000 0.320 313 R C 0.587 176.823 176.300 -0.105 0.000 1.021 313 R CA 0.415 56.444 56.100 -0.118 0.000 1.088 313 R CB 1.207 31.419 30.300 -0.147 0.000 1.278 313 R HN 0.316 nan 8.270 nan 0.000 0.557 314 G N 0.767 109.510 108.800 -0.096 0.000 2.176 314 G HA2 -0.250 3.670 3.960 -0.067 0.000 0.253 314 G HA3 -0.250 3.670 3.960 -0.067 0.000 0.253 314 G C 0.184 175.038 174.900 -0.076 0.000 0.979 314 G CA -0.045 44.999 45.100 -0.094 0.000 0.641 314 G HN 0.131 nan 8.290 nan 0.000 0.530 315 V N 1.955 121.844 119.914 -0.040 0.000 2.530 315 V HA 0.397 4.477 4.120 -0.067 0.000 0.282 315 V C -1.466 174.606 176.094 -0.037 0.000 1.048 315 V CA -1.241 61.057 62.300 -0.003 0.000 0.997 315 V CB 1.310 33.190 31.823 0.095 0.000 0.987 315 V HN 0.116 nan 8.190 nan 0.000 0.477 316 P HA 0.253 nan 4.420 nan 0.000 0.271 316 P C -0.887 176.412 177.300 -0.000 0.000 1.220 316 P CA 0.085 63.188 63.100 0.005 0.000 0.768 316 P CB 0.721 32.470 31.700 0.082 0.000 0.848 317 V N 4.581 124.491 119.914 -0.007 0.000 2.656 317 V HA 0.374 4.454 4.120 -0.067 0.000 0.307 317 V C -0.433 175.822 176.094 0.268 0.000 1.051 317 V CA -0.663 61.671 62.300 0.058 0.000 0.893 317 V CB 2.116 33.929 31.823 -0.017 0.000 0.999 317 V HN 0.289 nan 8.190 nan 0.000 0.426 318 L N 3.989 125.328 121.223 0.195 0.000 2.337 318 L HA 0.455 4.755 4.340 -0.067 0.000 0.269 318 L C -0.186 176.808 176.870 0.207 0.000 1.018 318 L CA -0.041 54.944 54.840 0.242 0.000 0.876 318 L CB 0.482 42.602 42.059 0.102 0.000 1.236 318 L HN 0.768 nan 8.230 nan 0.000 0.436 319 H N 5.805 124.948 119.070 0.122 0.000 2.969 319 H HA 0.279 4.796 4.556 -0.065 0.000 0.269 319 H C -0.470 174.909 175.328 0.085 0.000 1.223 319 H CA -0.560 55.431 56.048 -0.095 0.000 1.400 319 H CB 0.579 29.991 29.762 -0.583 0.000 1.500 319 H HN 0.553 nan 8.280 nan 0.000 0.486 320 L N 8.273 129.610 121.223 0.190 0.000 2.423 320 L HA 0.240 4.540 4.340 -0.067 0.000 0.249 320 L C -0.196 176.849 176.870 0.292 0.000 1.276 320 L CA 0.101 55.030 54.840 0.149 0.000 1.199 320 L CB -0.303 41.704 42.059 -0.086 0.000 1.407 320 L HN 0.578 nan 8.230 nan 0.000 0.410 321 I N 3.507 124.209 120.570 0.221 0.000 2.545 321 I HA 0.560 4.690 4.170 -0.067 0.000 0.292 321 I C -2.341 173.873 176.117 0.162 0.000 1.040 321 I CA -2.194 59.157 61.300 0.085 0.000 1.068 321 I CB 3.279 41.050 38.000 -0.382 0.000 1.251 321 I HN 0.123 nan 8.210 nan 0.000 0.424 322 P HA 0.181 nan 4.420 nan 0.000 0.281 322 P C -1.295 176.010 177.300 0.009 0.000 1.249 322 P CA -0.425 62.482 63.100 -0.323 0.000 0.810 322 P CB 1.614 32.968 31.700 -0.577 0.000 1.008 323 S N 1.959 117.642 115.700 -0.028 0.000 2.733 323 S HA 0.501 4.931 4.470 -0.067 0.000 0.294 323 S C -2.594 172.013 174.600 0.012 0.000 1.149 323 S CA -1.690 56.513 58.200 0.005 0.000 1.034 323 S CB 0.730 63.956 63.200 0.042 0.000 1.015 323 S HN 0.284 nan 8.310 nan 0.000 0.486 324 P HA 0.283 nan 4.420 nan 0.000 0.272 324 P C -0.377 176.919 177.300 -0.005 0.000 1.240 324 P CA -0.439 62.581 63.100 -0.132 0.000 0.791 324 P CB 0.293 31.916 31.700 -0.128 0.000 0.978 325 F N -0.320 119.532 119.950 -0.163 0.000 2.485 325 F HA 0.260 4.750 4.527 -0.063 0.000 0.327 325 F C -1.371 174.396 175.800 -0.055 0.000 1.203 325 F CA -2.243 55.666 58.000 -0.150 0.000 1.295 325 F CB -2.028 36.778 39.000 -0.324 0.000 1.191 325 F HN 0.166 nan 8.300 nan 0.000 0.588 326 P HA 0.051 nan 4.420 nan 0.000 0.266 326 P C 0.474 177.900 177.300 0.209 0.000 1.195 326 P CA 0.183 63.382 63.100 0.165 0.000 0.768 326 P CB 0.454 32.249 31.700 0.158 0.000 0.838 327 E N 1.236 121.523 120.200 0.145 0.000 2.171 327 E HA -0.175 4.135 4.350 -0.067 0.000 0.197 327 E C 1.404 178.119 176.600 0.193 0.000 0.997 327 E CA 1.431 57.917 56.400 0.144 0.000 0.810 327 E CB -0.220 29.537 29.700 0.094 0.000 0.738 327 E HN 0.380 nan 8.360 nan 0.000 0.467 328 V N -1.755 118.274 119.914 0.192 0.000 3.510 328 V HA -0.022 4.058 4.120 -0.067 0.000 0.270 328 V C 0.500 176.760 176.094 0.277 0.000 1.201 328 V CA -0.312 62.104 62.300 0.193 0.000 1.166 328 V CB -1.390 30.519 31.823 0.143 0.000 0.825 328 V HN 0.261 nan 8.190 nan 0.000 0.484 329 W N 3.023 124.403 121.300 0.133 0.000 2.549 329 W HA 0.029 4.652 4.660 -0.061 0.000 0.343 329 W C 1.050 177.704 176.519 0.225 0.000 1.278 329 W CA 1.220 58.646 57.345 0.135 0.000 1.277 329 W CB -1.090 28.416 29.460 0.075 0.000 1.249 329 W HN 0.628 nan 8.180 nan 0.000 0.572 330 H N 2.568 121.414 119.070 -0.373 0.000 2.791 330 H HA -0.213 4.304 4.556 -0.065 0.000 0.302 330 H C 0.006 175.129 175.328 -0.341 0.000 1.198 330 H CA 0.750 56.482 56.048 -0.527 0.000 1.145 330 H CB -1.328 27.784 29.762 -1.083 0.000 1.385 330 H HN 0.338 nan 8.280 nan 0.000 0.409 331 T N 0.242 114.844 114.554 0.081 0.000 2.924 331 T HA 0.215 4.525 4.350 -0.067 0.000 0.291 331 T C 1.352 176.127 174.700 0.126 0.000 1.045 331 T CA -0.918 61.167 62.100 -0.025 0.000 1.015 331 T CB 1.488 70.383 68.868 0.045 0.000 1.103 331 T HN 0.113 nan 8.240 nan 0.000 0.496 332 M N 1.127 120.724 119.600 -0.005 0.000 2.549 332 M HA -0.002 4.438 4.480 -0.067 0.000 0.260 332 M C 0.713 177.054 176.300 0.069 0.000 1.076 332 M CA 1.065 56.416 55.300 0.085 0.000 1.090 332 M CB -0.631 32.007 32.600 0.064 0.000 1.418 332 M HN 0.497 nan 8.290 nan 0.000 0.486 333 D N 0.093 120.532 120.400 0.065 0.000 2.340 333 D HA -0.046 4.554 4.640 -0.067 0.000 0.220 333 D C 0.329 176.659 176.300 0.049 0.000 1.039 333 D CA 0.424 54.458 54.000 0.057 0.000 0.866 333 D CB -0.038 40.800 40.800 0.064 0.000 0.913 333 D HN 0.250 nan 8.370 nan 0.000 0.523 334 D N 1.668 122.097 120.400 0.048 0.000 2.688 334 D HA -0.005 4.595 4.640 -0.067 0.000 0.228 334 D C -0.118 176.117 176.300 -0.108 0.000 1.116 334 D CA -0.201 53.803 54.000 0.006 0.000 1.023 334 D CB -0.613 40.217 40.800 0.050 0.000 1.100 334 D HN 0.113 nan 8.370 nan 0.000 0.487 335 N N -0.750 117.922 118.700 -0.047 0.000 2.890 335 N HA 0.156 4.856 4.740 -0.067 0.000 0.317 335 N C 0.906 176.412 175.510 -0.006 0.000 1.355 335 N CA -0.786 52.231 53.050 -0.055 0.000 0.803 335 N CB 0.488 38.960 38.487 -0.024 0.000 1.465 335 N HN 0.000 nan 8.380 nan 0.000 0.591 336 E N -0.434 119.772 120.200 0.010 0.000 2.077 336 E HA -0.290 4.020 4.350 -0.067 0.000 0.193 336 E C 1.221 177.925 176.600 0.174 0.000 0.989 336 E CA 1.205 57.659 56.400 0.091 0.000 0.800 336 E CB -0.039 29.728 29.700 0.113 0.000 0.746 336 E HN 0.748 nan 8.360 nan 0.000 0.452 337 E N 0.356 120.625 120.200 0.115 0.000 2.160 337 E HA -0.221 4.088 4.350 -0.067 0.000 0.195 337 E C 0.918 177.579 176.600 0.101 0.000 0.991 337 E CA 1.502 57.964 56.400 0.103 0.000 0.810 337 E CB -0.132 29.609 29.700 0.068 0.000 0.742 337 E HN 0.323 nan 8.360 nan 0.000 0.466 338 N N -0.093 118.663 118.700 0.093 0.000 2.314 338 N HA 0.163 4.863 4.740 -0.067 0.000 0.200 338 N C -0.598 174.977 175.510 0.109 0.000 1.135 338 N CA -0.386 52.717 53.050 0.088 0.000 0.835 338 N CB 0.404 38.934 38.487 0.072 0.000 0.989 338 N HN 0.077 nan 8.380 nan 0.000 0.478 339 L N 0.264 121.585 121.223 0.163 0.000 2.375 339 L HA 0.204 4.503 4.340 -0.067 0.000 0.271 339 L C 0.127 177.132 176.870 0.225 0.000 1.107 339 L CA -0.406 54.562 54.840 0.213 0.000 0.806 339 L CB 0.757 43.009 42.059 0.322 0.000 1.146 339 L HN 0.069 nan 8.230 nan 0.000 0.447 340 D N 2.326 122.839 120.400 0.188 0.000 2.467 340 D HA 0.028 4.628 4.640 -0.067 0.000 0.220 340 D C 0.833 177.242 176.300 0.182 0.000 1.103 340 D CA -0.126 53.960 54.000 0.144 0.000 0.886 340 D CB 1.052 41.914 40.800 0.103 0.000 1.025 340 D HN 0.632 nan 8.370 nan 0.000 0.514 341 E N 2.163 122.447 120.200 0.139 0.000 2.065 341 E HA -0.285 4.025 4.350 -0.067 0.000 0.201 341 E C 1.463 178.137 176.600 0.122 0.000 1.016 341 E CA 2.045 58.503 56.400 0.097 0.000 0.818 341 E CB 0.194 29.766 29.700 -0.214 0.000 0.749 341 E HN 0.466 nan 8.360 nan 0.000 0.453 342 S N -0.630 115.122 115.700 0.087 0.000 2.399 342 S HA -0.132 4.298 4.470 -0.067 0.000 0.231 342 S C 2.091 176.792 174.600 0.168 0.000 1.022 342 S CA 1.581 59.850 58.200 0.115 0.000 0.983 342 S CB -0.628 62.636 63.200 0.106 0.000 0.803 342 S HN 0.260 nan 8.310 nan 0.000 0.480 343 T N 2.745 117.395 114.554 0.161 0.000 2.777 343 T HA 0.144 4.453 4.350 -0.067 0.000 0.266 343 T C 1.703 176.448 174.700 0.074 0.000 1.040 343 T CA 1.486 63.664 62.100 0.130 0.000 1.141 343 T CB -0.454 68.437 68.868 0.038 0.000 0.868 343 T HN 0.434 nan 8.240 nan 0.000 0.444 344 I N 1.088 121.729 120.570 0.119 0.000 2.315 344 I HA -0.137 3.993 4.170 -0.067 0.000 0.248 344 I C 2.462 178.663 176.117 0.141 0.000 1.117 344 I CA 1.188 62.564 61.300 0.128 0.000 1.404 344 I CB -0.359 37.761 38.000 0.200 0.000 1.071 344 I HN 0.181 nan 8.210 nan 0.000 0.419 345 D N 1.290 121.786 120.400 0.160 0.000 2.097 345 D HA -0.194 4.406 4.640 -0.067 0.000 0.195 345 D C 1.926 178.311 176.300 0.143 0.000 0.989 345 D CA 1.500 55.586 54.000 0.143 0.000 0.827 345 D CB -0.087 40.788 40.800 0.125 0.000 0.966 345 D HN 0.138 nan 8.370 nan 0.000 0.456 346 N N -0.016 118.791 118.700 0.179 0.000 2.104 346 N HA -0.127 4.573 4.740 -0.067 0.000 0.190 346 N C 2.047 177.692 175.510 0.226 0.000 1.024 346 N CA 0.644 53.829 53.050 0.226 0.000 0.853 346 N CB -0.445 38.283 38.487 0.402 0.000 1.008 346 N HN 0.318 nan 8.380 nan 0.000 0.424 347 L N 0.864 122.196 121.223 0.183 0.000 2.131 347 L HA -0.116 4.184 4.340 -0.067 0.000 0.210 347 L C 1.852 178.796 176.870 0.123 0.000 1.092 347 L CA 0.758 55.687 54.840 0.149 0.000 0.759 347 L CB -0.384 41.709 42.059 0.057 0.000 0.903 347 L HN 0.136 nan 8.230 nan 0.000 0.435 348 N N 0.529 119.296 118.700 0.111 0.000 2.120 348 N HA -0.169 4.531 4.740 -0.067 0.000 0.188 348 N C 1.764 177.334 175.510 0.100 0.000 1.024 348 N CA 1.288 54.397 53.050 0.097 0.000 0.852 348 N CB -0.095 38.450 38.487 0.098 0.000 1.003 348 N HN 0.353 nan 8.380 nan 0.000 0.424 349 K N 0.509 120.973 120.400 0.107 0.000 2.057 349 K HA 0.004 4.284 4.320 -0.067 0.000 0.207 349 K C 2.120 178.784 176.600 0.107 0.000 1.049 349 K CA 0.776 57.121 56.287 0.097 0.000 0.931 349 K CB -0.065 32.487 32.500 0.087 0.000 0.714 349 K HN 0.174 nan 8.250 nan 0.000 0.440 350 I N 0.806 121.454 120.570 0.129 0.000 2.163 350 I HA -0.268 3.862 4.170 -0.067 0.000 0.240 350 I C 2.354 178.545 176.117 0.123 0.000 1.081 350 I CA 0.735 62.114 61.300 0.133 0.000 1.353 350 I CB -0.232 37.885 38.000 0.195 0.000 1.054 350 I HN 0.096 nan 8.210 nan 0.000 0.407 351 L N 0.715 121.998 121.223 0.100 0.000 2.046 351 L HA -0.255 4.045 4.340 -0.067 0.000 0.208 351 L C 2.510 179.473 176.870 0.154 0.000 1.077 351 L CA 1.898 56.791 54.840 0.090 0.000 0.747 351 L CB -0.676 41.408 42.059 0.042 0.000 0.896 351 L HN 0.223 nan 8.230 nan 0.000 0.432 352 Q N -1.386 118.488 119.800 0.123 0.000 2.084 352 Q HA -0.186 4.114 4.340 -0.067 0.000 0.202 352 Q C 2.168 178.243 176.000 0.125 0.000 0.978 352 Q CA 1.966 57.839 55.803 0.117 0.000 0.844 352 Q CB -0.205 28.590 28.738 0.095 0.000 0.898 352 Q HN 0.471 nan 8.270 nan 0.000 0.426 353 V N 0.351 120.341 119.914 0.127 0.000 2.307 353 V HA -0.246 3.834 4.120 -0.067 0.000 0.245 353 V C 1.859 178.035 176.094 0.137 0.000 1.045 353 V CA 1.783 64.150 62.300 0.112 0.000 1.024 353 V CB -0.626 31.258 31.823 0.103 0.000 0.651 353 V HN 0.348 nan 8.190 nan 0.000 0.449 354 F N 0.866 120.845 119.950 0.047 0.000 2.091 354 F HA -0.244 4.243 4.527 -0.066 0.000 0.299 354 F C 2.228 178.085 175.800 0.095 0.000 1.103 354 F CA 2.188 60.228 58.000 0.067 0.000 1.228 354 F CB -0.376 38.629 39.000 0.007 0.000 0.984 354 F HN -0.029 nan 8.300 nan 0.000 0.477 355 V N 0.782 120.815 119.914 0.200 0.000 2.295 355 V HA -0.317 3.763 4.120 -0.067 0.000 0.246 355 V C 2.504 178.635 176.094 0.063 0.000 1.049 355 V CA 2.042 64.407 62.300 0.109 0.000 1.024 355 V CB -0.795 31.114 31.823 0.143 0.000 0.648 355 V HN 0.402 nan 8.190 nan 0.000 0.447 356 L N -0.309 120.955 121.223 0.068 0.000 2.046 356 L HA -0.199 4.100 4.340 -0.067 0.000 0.208 356 L C 2.655 179.551 176.870 0.044 0.000 1.077 356 L CA 1.760 56.635 54.840 0.058 0.000 0.747 356 L CB -0.638 41.452 42.059 0.051 0.000 0.896 356 L HN 0.419 nan 8.230 nan 0.000 0.432 357 E N -0.905 119.297 120.200 0.004 0.000 2.106 357 E HA -0.261 4.049 4.350 -0.067 0.000 0.192 357 E C 2.037 178.645 176.600 0.013 0.000 0.984 357 E CA 1.308 57.691 56.400 -0.030 0.000 0.806 357 E CB -0.179 29.494 29.700 -0.046 0.000 0.750 357 E HN 0.460 nan 8.360 nan 0.000 0.458 358 Y N 1.047 121.250 120.300 -0.161 0.000 2.242 358 Y HA -0.117 4.393 4.550 -0.068 0.000 0.291 358 Y C 1.840 177.851 175.900 0.184 0.000 1.137 358 Y CA 1.177 59.219 58.100 -0.097 0.000 1.181 358 Y CB 0.170 38.336 38.460 -0.490 0.000 0.989 358 Y HN -0.065 nan 8.280 nan 0.000 0.527 359 L N -0.700 120.685 121.223 0.270 0.000 2.591 359 L HA 0.012 4.312 4.340 -0.067 0.000 0.228 359 L C -0.111 176.905 176.870 0.243 0.000 1.133 359 L CA 0.263 55.224 54.840 0.203 0.000 0.880 359 L CB -0.510 41.618 42.059 0.115 0.000 1.033 359 L HN 0.285 nan 8.230 nan 0.000 0.450 360 H N -0.884 118.199 119.070 0.021 0.000 2.770 360 H HA -0.134 4.381 4.556 -0.067 0.000 0.309 360 H C -0.258 175.071 175.328 0.001 0.000 1.206 360 H CA 0.403 56.452 56.048 0.001 0.000 1.147 360 H CB -1.953 27.813 29.762 0.006 0.000 1.422 360 H HN 0.224 nan 8.280 nan 0.000 0.420 361 L N 0.000 121.278 121.223 0.092 0.000 2.949 361 L HA 0.000 4.300 4.340 -0.067 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