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 2afo_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 LQLIFFDGEE AFLHWSPQDS LYGSRHLAAK MASTPHPPGA DATA SEQUENCE RGTSQLHGMD LLVLLDLIGA PNPTFPNFFP NSARWFERLQ AIEHELHELG DATA SEQUENCE LLKDHSLEGR YFQNYSYGGV IQDDHIPFLR RGVPVLHLIP SPFPEVWHTM DATA SEQUENCE DDNEENLDES TIDNLNKILQ VFVLEYLHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.602 177.584 0.030 0.000 1.274 33 A CA 0.000 52.052 52.037 0.025 0.000 0.836 33 A CB 0.000 19.000 19.000 0.000 0.000 0.831 34 S N 1.297 117.043 115.700 0.077 0.000 2.561 34 S HA 0.321 4.763 4.470 -0.047 0.000 0.294 34 S C 1.242 175.865 174.600 0.038 0.000 1.294 34 S CA 0.664 58.937 58.200 0.121 0.000 1.055 34 S CB 0.494 63.870 63.200 0.292 0.000 0.819 34 S HN 2.011 nan 8.310 nan 0.000 0.503 35 A N 6.505 129.357 122.820 0.053 0.000 2.462 35 A HA 0.220 4.512 4.320 -0.047 0.000 0.261 35 A C 1.463 179.066 177.584 0.032 0.000 1.323 35 A CA -0.269 51.763 52.037 -0.009 0.000 0.913 35 A CB -0.575 18.442 19.000 0.028 0.000 1.028 35 A HN 1.026 nan 8.150 nan 0.000 0.511 36 W N 0.169 121.492 121.300 0.039 0.000 2.350 36 W HA -0.076 4.555 4.660 -0.048 0.000 0.289 36 W C -1.908 174.651 176.519 0.066 0.000 1.215 36 W CA 1.279 58.656 57.345 0.052 0.000 1.236 36 W CB -1.996 27.489 29.460 0.042 0.000 1.130 36 W HN 0.271 nan 8.180 nan 0.000 0.541 37 P HA -0.112 nan 4.420 nan 0.000 0.228 37 P C 0.959 178.168 177.300 -0.150 0.000 1.151 37 P CA 1.950 64.694 63.100 -0.594 0.000 0.770 37 P CB -0.262 30.895 31.700 -0.905 0.000 0.786 38 E N -0.701 119.473 120.200 -0.043 0.000 2.447 38 E HA -0.043 4.279 4.350 -0.047 0.000 0.195 38 E C 1.515 178.230 176.600 0.191 0.000 1.028 38 E CA 0.087 56.524 56.400 0.063 0.000 0.876 38 E CB -0.126 29.640 29.700 0.110 0.000 0.885 38 E HN 0.394 nan 8.360 nan 0.000 0.500 39 E N 1.564 121.909 120.200 0.242 0.000 2.171 39 E HA -0.258 4.063 4.350 -0.047 0.000 0.197 39 E C 1.897 178.668 176.600 0.285 0.000 0.997 39 E CA 1.477 58.061 56.400 0.307 0.000 0.810 39 E CB -0.121 29.747 29.700 0.279 0.000 0.738 39 E HN 0.267 nan 8.360 nan 0.000 0.467 40 K N 0.570 121.100 120.400 0.217 0.000 2.147 40 K HA -0.134 4.157 4.320 -0.047 0.000 0.205 40 K C 1.389 178.106 176.600 0.195 0.000 1.049 40 K CA 1.734 58.161 56.287 0.233 0.000 0.936 40 K CB -0.313 32.312 32.500 0.208 0.000 0.722 40 K HN 0.110 nan 8.250 nan 0.000 0.446 41 N N -0.320 118.367 118.700 -0.021 0.000 2.364 41 N HA -0.124 4.588 4.740 -0.047 0.000 0.183 41 N C 0.525 175.774 175.510 -0.434 0.000 1.022 41 N CA 0.977 53.846 53.050 -0.301 0.000 0.883 41 N CB -0.047 38.046 38.487 -0.656 0.000 0.965 41 N HN 0.300 nan 8.380 nan 0.000 0.438 42 Y N -1.059 119.334 120.300 0.156 0.000 2.481 42 Y HA 0.163 4.685 4.550 -0.047 0.000 0.247 42 Y C 0.574 176.552 175.900 0.131 0.000 1.151 42 Y CA -0.572 57.593 58.100 0.108 0.000 1.238 42 Y CB -0.322 38.182 38.460 0.075 0.000 1.179 42 Y HN 0.115 nan 8.280 nan 0.000 0.524 43 H N 2.745 121.947 119.070 0.220 0.000 3.034 43 H HA 0.047 4.574 4.556 -0.048 0.000 0.324 43 H C -0.392 175.055 175.328 0.197 0.000 1.015 43 H CA 0.694 56.843 56.048 0.167 0.000 1.429 43 H CB 0.723 30.544 29.762 0.098 0.000 1.429 43 H HN 0.178 nan 8.280 nan 0.000 0.585 44 Q N 5.675 125.260 119.800 -0.358 0.000 2.348 44 Q HA 0.385 4.697 4.340 -0.047 0.000 0.271 44 Q C -2.296 173.562 176.000 -0.236 0.000 1.067 44 Q CA -1.960 53.722 55.803 -0.201 0.000 0.839 44 Q CB 2.146 30.813 28.738 -0.119 0.000 1.354 44 Q HN 0.618 nan 8.270 nan 0.000 0.447 45 P HA 0.327 nan 4.420 nan 0.000 0.278 45 P C -1.317 175.825 177.300 -0.263 0.000 1.258 45 P CA -0.524 62.547 63.100 -0.048 0.000 0.811 45 P CB 0.920 32.690 31.700 0.117 0.000 1.063 46 A N 3.094 125.644 122.820 -0.450 0.000 2.412 46 A HA 0.432 4.724 4.320 -0.047 0.000 0.334 46 A C 0.507 177.958 177.584 -0.222 0.000 1.419 46 A CA -0.798 50.947 52.037 -0.487 0.000 0.930 46 A CB -0.870 17.655 19.000 -0.791 0.000 1.149 46 A HN 0.436 nan 8.150 nan 0.000 0.515 47 I N 3.059 123.545 120.570 -0.139 0.000 2.668 47 I HA -0.026 4.116 4.170 -0.047 0.000 0.285 47 I C 0.143 176.228 176.117 -0.054 0.000 1.168 47 I CA 0.403 61.662 61.300 -0.069 0.000 1.424 47 I CB 0.417 38.390 38.000 -0.045 0.000 1.377 47 I HN 0.470 nan 8.210 nan 0.000 0.560 48 L N 6.503 127.709 121.223 -0.028 0.000 2.395 48 L HA 0.201 4.512 4.340 -0.047 0.000 0.269 48 L C 0.349 177.217 176.870 -0.004 0.000 1.133 48 L CA -0.680 54.151 54.840 -0.015 0.000 0.812 48 L CB 0.398 42.458 42.059 0.002 0.000 1.125 48 L HN 0.687 nan 8.230 nan 0.000 0.452 49 N N 0.097 118.794 118.700 -0.003 0.000 2.413 49 N HA 0.151 4.862 4.740 -0.047 0.000 0.266 49 N C 0.609 176.125 175.510 0.010 0.000 1.238 49 N CA -0.644 52.407 53.050 0.003 0.000 0.972 49 N CB 0.475 38.961 38.487 -0.001 0.000 1.210 49 N HN 0.457 nan 8.380 nan 0.000 0.547 50 S N -0.383 115.325 115.700 0.012 0.000 2.372 50 S HA -0.265 4.177 4.470 -0.047 0.000 0.227 50 S C 1.784 176.391 174.600 0.012 0.000 1.044 50 S CA 1.781 59.989 58.200 0.014 0.000 1.050 50 S CB -0.728 62.480 63.200 0.013 0.000 0.901 50 S HN 0.697 nan 8.310 nan 0.000 0.447 51 S N 1.086 116.791 115.700 0.009 0.000 2.359 51 S HA -0.134 4.308 4.470 -0.047 0.000 0.224 51 S C 2.088 176.694 174.600 0.011 0.000 1.035 51 S CA 1.346 59.551 58.200 0.008 0.000 1.018 51 S CB -0.541 62.663 63.200 0.006 0.000 0.876 51 S HN 0.572 nan 8.310 nan 0.000 0.448 52 A N 1.149 123.975 122.820 0.010 0.000 1.930 52 A HA 0.066 4.357 4.320 -0.047 0.000 0.217 52 A C 2.191 179.786 177.584 0.019 0.000 1.175 52 A CA 1.305 53.349 52.037 0.013 0.000 0.627 52 A CB -0.731 18.274 19.000 0.009 0.000 0.815 52 A HN 0.573 nan 8.150 nan 0.000 0.443 53 L N -0.957 120.278 121.223 0.020 0.000 2.083 53 L HA -0.210 4.102 4.340 -0.047 0.000 0.209 53 L C 2.854 179.739 176.870 0.024 0.000 1.083 53 L CA 1.475 56.331 54.840 0.026 0.000 0.752 53 L CB -0.470 41.605 42.059 0.028 0.000 0.899 53 L HN 0.374 nan 8.230 nan 0.000 0.433 54 R N -0.533 119.978 120.500 0.018 0.000 2.092 54 R HA -0.195 4.116 4.340 -0.047 0.000 0.231 54 R C 2.254 178.566 176.300 0.020 0.000 1.119 54 R CA 1.221 57.331 56.100 0.016 0.000 0.970 54 R CB -0.335 29.972 30.300 0.011 0.000 0.864 54 R HN 0.460 nan 8.270 nan 0.000 0.440 55 Q N 0.802 120.615 119.800 0.020 0.000 2.050 55 Q HA -0.172 4.139 4.340 -0.047 0.000 0.202 55 Q C 2.006 178.024 176.000 0.030 0.000 0.980 55 Q CA 1.353 57.170 55.803 0.023 0.000 0.840 55 Q CB 0.136 28.886 28.738 0.021 0.000 0.898 55 Q HN 0.211 nan 8.270 nan 0.000 0.424 56 I N 0.998 121.588 120.570 0.034 0.000 2.226 56 I HA -0.226 3.915 4.170 -0.047 0.000 0.245 56 I C 2.495 178.639 176.117 0.045 0.000 1.100 56 I CA 1.386 62.712 61.300 0.043 0.000 1.374 56 I CB -1.950 36.079 38.000 0.049 0.000 1.057 56 I HN 0.232 nan 8.210 nan 0.000 0.413 57 A N 0.676 123.520 122.820 0.040 0.000 1.883 57 A HA -0.184 4.108 4.320 -0.047 0.000 0.217 57 A C 2.161 179.768 177.584 0.038 0.000 1.186 57 A CA 1.546 53.607 52.037 0.040 0.000 0.624 57 A CB -0.461 18.556 19.000 0.029 0.000 0.822 57 A HN 0.374 nan 8.150 nan 0.000 0.444 58 E N -0.509 119.710 120.200 0.031 0.000 2.274 58 E HA -0.055 4.266 4.350 -0.047 0.000 0.194 58 E C 2.004 178.624 176.600 0.034 0.000 0.996 58 E CA 0.884 57.301 56.400 0.029 0.000 0.840 58 E CB -0.636 29.077 29.700 0.023 0.000 0.772 58 E HN 0.589 nan 8.360 nan 0.000 0.491 59 G N 0.516 109.339 108.800 0.038 0.000 2.598 59 G HA2 -0.120 3.812 3.960 -0.047 0.000 0.215 59 G HA3 -0.120 3.812 3.960 -0.047 0.000 0.215 59 G C 0.893 175.822 174.900 0.048 0.000 1.131 59 G CA 0.644 45.769 45.100 0.041 0.000 0.785 59 G HN 0.194 nan 8.290 nan 0.000 0.539 60 T N -0.551 114.035 114.554 0.053 0.000 2.867 60 T HA 0.527 4.849 4.350 -0.047 0.000 0.282 60 T C -0.525 174.213 174.700 0.063 0.000 1.000 60 T CA -0.392 61.745 62.100 0.062 0.000 1.042 60 T CB 1.481 70.391 68.868 0.070 0.000 0.973 60 T HN -0.003 nan 8.240 nan 0.000 0.465 61 S N 4.478 120.220 115.700 0.069 0.000 2.669 61 S HA 0.328 4.770 4.470 -0.047 0.000 0.315 61 S C 0.986 175.647 174.600 0.101 0.000 1.106 61 S CA -0.839 57.405 58.200 0.073 0.000 1.107 61 S CB 0.520 63.758 63.200 0.063 0.000 0.990 61 S HN 0.700 nan 8.310 nan 0.000 0.471 62 I N 5.718 126.356 120.570 0.113 0.000 2.286 62 I HA -0.093 4.048 4.170 -0.047 0.000 0.248 62 I C 2.354 178.603 176.117 0.221 0.000 1.115 62 I CA 2.299 63.705 61.300 0.176 0.000 1.392 62 I CB -0.428 37.671 38.000 0.165 0.000 1.065 62 I HN 0.820 nan 8.210 nan 0.000 0.418 63 S N -0.453 115.324 115.700 0.128 0.000 2.383 63 S HA -0.123 4.319 4.470 -0.047 0.000 0.227 63 S C 1.911 176.607 174.600 0.161 0.000 1.026 63 S CA 0.848 59.118 58.200 0.116 0.000 0.981 63 S CB -0.568 62.651 63.200 0.033 0.000 0.818 63 S HN 0.458 nan 8.310 nan 0.000 0.472 64 E N 1.248 121.522 120.200 0.122 0.000 2.072 64 E HA -0.064 4.258 4.350 -0.047 0.000 0.191 64 E C 1.994 178.669 176.600 0.125 0.000 0.985 64 E CA 1.085 57.548 56.400 0.106 0.000 0.801 64 E CB -0.466 29.279 29.700 0.075 0.000 0.750 64 E HN 0.646 nan 8.360 nan 0.000 0.452 65 M N -0.400 119.285 119.600 0.141 0.000 2.086 65 M HA -0.162 4.289 4.480 -0.047 0.000 0.261 65 M C 2.144 178.521 176.300 0.128 0.000 1.067 65 M CA 1.455 56.825 55.300 0.116 0.000 1.116 65 M CB -0.284 32.383 32.600 0.113 0.000 1.348 65 M HN 0.192 nan 8.290 nan 0.000 0.407 66 W N 1.263 122.577 121.300 0.023 0.000 2.338 66 W HA -0.272 4.359 4.660 -0.049 0.000 0.304 66 W C 2.288 178.811 176.519 0.008 0.000 1.212 66 W CA 2.229 59.583 57.345 0.015 0.000 1.264 66 W CB -0.588 28.880 29.460 0.013 0.000 1.142 66 W HN 0.502 nan 8.180 nan 0.000 0.512 67 Q N -0.472 119.487 119.800 0.264 0.000 2.165 67 Q HA -0.113 4.199 4.340 -0.047 0.000 0.197 67 Q C 1.581 177.630 176.000 0.081 0.000 0.952 67 Q CA 1.102 57.001 55.803 0.159 0.000 0.848 67 Q CB -0.161 28.658 28.738 0.135 0.000 0.931 67 Q HN 0.107 nan 8.270 nan 0.000 0.470 68 N N 0.310 119.061 118.700 0.085 0.000 2.405 68 N HA -0.025 4.687 4.740 -0.047 0.000 0.175 68 N C 0.420 176.013 175.510 0.138 0.000 1.051 68 N CA 0.828 53.929 53.050 0.085 0.000 0.899 68 N CB 0.377 38.906 38.487 0.069 0.000 1.000 68 N HN 0.283 nan 8.380 nan 0.000 0.451 69 D N -0.305 120.155 120.400 0.100 0.000 2.531 69 D HA 0.056 4.668 4.640 -0.047 0.000 0.263 69 D C 1.806 178.150 176.300 0.073 0.000 1.057 69 D CA -0.098 54.002 54.000 0.168 0.000 0.909 69 D CB 0.363 41.201 40.800 0.062 0.000 1.236 69 D HN 0.015 nan 8.370 nan 0.000 0.494 70 L N 1.484 122.652 121.223 -0.092 0.000 2.034 70 L HA -0.009 4.303 4.340 -0.047 0.000 0.203 70 L C 2.194 178.909 176.870 -0.259 0.000 1.074 70 L CA 1.762 56.457 54.840 -0.241 0.000 0.748 70 L CB -0.616 41.142 42.059 -0.503 0.000 0.905 70 L HN -0.135 nan 8.230 nan 0.000 0.439 71 Q N -0.198 119.466 119.800 -0.226 0.000 2.152 71 Q HA -0.192 4.120 4.340 -0.047 0.000 0.206 71 Q C -0.440 175.441 176.000 -0.199 0.000 0.985 71 Q CA 2.212 57.915 55.803 -0.167 0.000 0.863 71 Q CB -1.206 27.499 28.738 -0.056 0.000 0.904 71 Q HN 0.474 nan 8.270 nan 0.000 0.422 72 P HA -0.115 nan 4.420 nan 0.000 0.226 72 P C 0.732 177.798 177.300 -0.389 0.000 1.153 72 P CA 1.045 63.892 63.100 -0.422 0.000 0.777 72 P CB 0.083 31.299 31.700 -0.807 0.000 0.794 73 L N -1.779 119.246 121.223 -0.329 0.000 2.509 73 L HA 0.068 4.380 4.340 -0.047 0.000 0.222 73 L C 0.940 177.732 176.870 -0.130 0.000 1.123 73 L CA 0.100 54.829 54.840 -0.184 0.000 0.856 73 L CB -0.286 41.707 42.059 -0.110 0.000 0.985 73 L HN -0.068 nan 8.230 nan 0.000 0.456 74 L N 3.088 124.223 121.223 -0.147 0.000 2.437 74 L HA 0.253 4.565 4.340 -0.047 0.000 0.243 74 L C -0.136 176.681 176.870 -0.089 0.000 1.346 74 L CA 0.115 54.881 54.840 -0.123 0.000 1.233 74 L CB -0.675 41.309 42.059 -0.126 0.000 1.436 74 L HN 0.197 nan 8.230 nan 0.000 0.416 75 I N -2.863 117.667 120.570 -0.066 0.000 3.006 75 I HA 0.439 4.581 4.170 -0.047 0.000 0.306 75 I C -0.398 175.727 176.117 0.013 0.000 1.250 75 I CA -1.080 60.203 61.300 -0.028 0.000 0.996 75 I CB 2.094 40.076 38.000 -0.029 0.000 1.261 75 I HN 0.049 nan 8.210 nan 0.000 0.442 76 E N 3.737 123.978 120.200 0.067 0.000 2.415 76 E HA 0.143 4.465 4.350 -0.047 0.000 0.260 76 E C -0.358 176.296 176.600 0.091 0.000 1.016 76 E CA -0.232 56.263 56.400 0.158 0.000 0.924 76 E CB 0.528 30.387 29.700 0.266 0.000 0.961 76 E HN 0.702 nan 8.360 nan 0.000 0.459 77 R N 3.999 124.560 120.500 0.102 0.000 2.647 77 R HA 0.130 4.441 4.340 -0.047 0.000 0.295 77 R C -1.061 175.236 176.300 -0.005 0.000 1.267 77 R CA -0.705 55.393 56.100 -0.003 0.000 1.386 77 R CB -0.416 29.906 30.300 0.037 0.000 1.309 77 R HN 0.380 nan 8.270 nan 0.000 0.692 78 Y N -0.859 119.492 120.300 0.085 0.000 2.357 78 Y HA 0.551 5.072 4.550 -0.048 0.000 0.340 78 Y C -2.274 173.616 175.900 -0.018 0.000 1.260 78 Y CA -3.386 54.741 58.100 0.045 0.000 1.425 78 Y CB -0.223 38.328 38.460 0.151 0.000 1.326 78 Y HN 0.028 nan 8.280 nan 0.000 0.580 79 P HA 0.051 nan 4.420 nan 0.000 0.261 79 P C 0.803 177.998 177.300 -0.174 0.000 1.173 79 P CA 2.298 65.305 63.100 -0.156 0.000 0.760 79 P CB 0.424 31.950 31.700 -0.291 0.000 0.783 80 G N 1.862 110.517 108.800 -0.243 0.000 2.179 80 G HA2 -0.249 3.682 3.960 -0.047 0.000 0.260 80 G HA3 -0.249 3.682 3.960 -0.047 0.000 0.260 80 G C 0.382 175.149 174.900 -0.223 0.000 0.977 80 G CA 0.332 45.304 45.100 -0.213 0.000 0.641 80 G HN 0.820 nan 8.290 nan 0.000 0.533 81 S N 0.073 115.543 115.700 -0.383 0.000 2.652 81 S HA 0.679 5.120 4.470 -0.047 0.000 0.270 81 S C -0.798 173.673 174.600 -0.215 0.000 1.243 81 S CA -0.574 57.341 58.200 -0.475 0.000 0.999 81 S CB 2.330 64.844 63.200 -1.143 0.000 0.973 81 S HN -0.033 nan 8.310 nan 0.000 0.544 82 P HA 0.036 nan 4.420 nan 0.000 0.216 82 P C 1.684 179.000 177.300 0.026 0.000 1.150 82 P CA 1.493 64.579 63.100 -0.023 0.000 0.837 82 P CB -0.429 31.262 31.700 -0.016 0.000 0.786 83 G N -0.585 108.188 108.800 -0.044 0.000 2.422 83 G HA2 -0.280 3.652 3.960 -0.047 0.000 0.218 83 G HA3 -0.280 3.652 3.960 -0.047 0.000 0.218 83 G C 1.849 176.757 174.900 0.013 0.000 1.146 83 G CA 1.074 46.164 45.100 -0.016 0.000 0.769 83 G HN 0.317 nan 8.290 nan 0.000 0.547 84 S N -0.659 115.030 115.700 -0.019 0.000 2.370 84 S HA -0.202 4.239 4.470 -0.047 0.000 0.226 84 S C 2.108 176.807 174.600 0.166 0.000 1.033 84 S CA 1.648 59.891 58.200 0.071 0.000 1.011 84 S CB -0.467 62.718 63.200 -0.024 0.000 0.852 84 S HN 0.507 nan 8.310 nan 0.000 0.457 85 Y N 2.012 122.315 120.300 0.004 0.000 2.145 85 Y HA 0.020 4.541 4.550 -0.047 0.000 0.286 85 Y C 2.467 178.366 175.900 -0.002 0.000 1.145 85 Y CA 1.353 59.454 58.100 0.002 0.000 1.148 85 Y CB -1.073 37.369 38.460 -0.029 0.000 0.981 85 Y HN 0.304 nan 8.280 nan 0.000 0.507 86 A N 0.557 123.349 122.820 -0.047 0.000 1.902 86 A HA -0.135 4.156 4.320 -0.047 0.000 0.217 86 A C 2.433 179.941 177.584 -0.126 0.000 1.181 86 A CA 2.037 54.003 52.037 -0.118 0.000 0.623 86 A CB -1.538 17.456 19.000 -0.010 0.000 0.818 86 A HN 0.623 nan 8.150 nan 0.000 0.443 87 A N -0.359 122.433 122.820 -0.047 0.000 1.902 87 A HA -0.176 4.115 4.320 -0.047 0.000 0.217 87 A C 2.240 179.737 177.584 -0.144 0.000 1.181 87 A CA 1.840 53.870 52.037 -0.013 0.000 0.623 87 A CB -0.487 18.600 19.000 0.145 0.000 0.818 87 A HN 0.553 nan 8.150 nan 0.000 0.443 88 R N -0.882 119.490 120.500 -0.214 0.000 2.096 88 R HA -0.154 4.157 4.340 -0.047 0.000 0.235 88 R C 2.289 178.350 176.300 -0.398 0.000 1.127 88 R CA 1.608 57.462 56.100 -0.410 0.000 0.968 88 R CB -0.180 29.955 30.300 -0.275 0.000 0.861 88 R HN 0.512 nan 8.270 nan 0.000 0.440 89 Q N -0.661 118.898 119.800 -0.403 0.000 2.079 89 Q HA -0.203 4.108 4.340 -0.047 0.000 0.200 89 Q C 1.980 177.836 176.000 -0.241 0.000 0.974 89 Q CA 1.849 57.438 55.803 -0.356 0.000 0.840 89 Q CB -0.616 27.878 28.738 -0.407 0.000 0.898 89 Q HN 0.564 nan 8.270 nan 0.000 0.430 90 H N 0.900 119.803 119.070 -0.278 0.000 2.319 90 H HA -0.057 4.470 4.556 -0.048 0.000 0.299 90 H C 1.985 177.142 175.328 -0.285 0.000 1.092 90 H CA 1.845 57.753 56.048 -0.233 0.000 1.302 90 H CB -0.294 29.350 29.762 -0.196 0.000 1.373 90 H HN 0.141 nan 8.280 nan 0.000 0.497 91 I N -0.174 120.088 120.570 -0.514 0.000 2.179 91 I HA -0.312 3.830 4.170 -0.047 0.000 0.242 91 I C 2.525 178.287 176.117 -0.592 0.000 1.088 91 I CA 1.695 62.574 61.300 -0.702 0.000 1.357 91 I CB -0.282 37.170 38.000 -0.913 0.000 1.051 91 I HN 0.363 nan 8.210 nan 0.000 0.409 92 M N -0.315 119.006 119.600 -0.465 0.000 2.117 92 M HA -0.254 4.197 4.480 -0.047 0.000 0.262 92 M C 2.375 178.507 176.300 -0.280 0.000 1.065 92 M CA 1.858 56.954 55.300 -0.340 0.000 1.114 92 M CB -0.465 31.979 32.600 -0.261 0.000 1.361 92 M HN 0.241 nan 8.290 nan 0.000 0.408 93 Q N -0.246 119.390 119.800 -0.274 0.000 2.050 93 Q HA -0.136 4.176 4.340 -0.047 0.000 0.202 93 Q C 2.184 178.049 176.000 -0.225 0.000 0.980 93 Q CA 1.114 56.792 55.803 -0.208 0.000 0.840 93 Q CB -0.130 28.507 28.738 -0.168 0.000 0.898 93 Q HN 0.368 nan 8.270 nan 0.000 0.424 94 R N 0.338 120.634 120.500 -0.339 0.000 2.120 94 R HA -0.070 4.242 4.340 -0.047 0.000 0.234 94 R C 2.050 178.198 176.300 -0.254 0.000 1.123 94 R CA 1.040 56.955 56.100 -0.307 0.000 0.975 94 R CB -0.422 29.609 30.300 -0.448 0.000 0.866 94 R HN 0.396 nan 8.270 nan 0.000 0.446 95 I N 0.706 121.092 120.570 -0.308 0.000 2.333 95 I HA -0.208 3.934 4.170 -0.047 0.000 0.246 95 I C 2.259 178.284 176.117 -0.153 0.000 1.106 95 I CA 0.906 62.010 61.300 -0.328 0.000 1.411 95 I CB -0.265 37.458 38.000 -0.461 0.000 1.082 95 I HN 0.137 nan 8.210 nan 0.000 0.420 96 Q N 0.931 120.660 119.800 -0.117 0.000 2.170 96 Q HA -0.213 4.099 4.340 -0.047 0.000 0.203 96 Q C 2.103 178.099 176.000 -0.005 0.000 0.976 96 Q CA 1.342 57.125 55.803 -0.034 0.000 0.858 96 Q CB -0.252 28.456 28.738 -0.051 0.000 0.907 96 Q HN 0.580 nan 8.270 nan 0.000 0.433 97 R N 0.260 120.741 120.500 -0.032 0.000 2.280 97 R HA 0.035 4.347 4.340 -0.047 0.000 0.207 97 R C 0.493 176.807 176.300 0.023 0.000 1.043 97 R CA 0.178 56.272 56.100 -0.010 0.000 1.006 97 R CB -0.332 29.951 30.300 -0.028 0.000 0.885 97 R HN 0.094 nan 8.270 nan 0.000 0.467 98 L N 1.571 122.825 121.223 0.053 0.000 2.453 98 L HA 0.108 4.420 4.340 -0.047 0.000 0.261 98 L C 1.393 178.339 176.870 0.127 0.000 1.179 98 L CA -0.319 54.586 54.840 0.109 0.000 0.813 98 L CB 0.917 43.089 42.059 0.189 0.000 1.110 98 L HN 0.121 nan 8.230 nan 0.000 0.466 99 Q N 1.377 121.239 119.800 0.103 0.000 2.123 99 Q HA 0.032 4.344 4.340 -0.047 0.000 0.199 99 Q C 0.736 176.767 176.000 0.053 0.000 0.966 99 Q CA 0.646 56.489 55.803 0.066 0.000 0.845 99 Q CB 0.027 28.790 28.738 0.042 0.000 0.907 99 Q HN 0.785 nan 8.270 nan 0.000 0.439 100 A N 1.714 124.570 122.820 0.059 0.000 2.547 100 A HA -0.078 4.213 4.320 -0.047 0.000 0.233 100 A C -0.044 177.477 177.584 -0.104 0.000 1.067 100 A CA -0.003 51.976 52.037 -0.096 0.000 0.763 100 A CB 0.134 18.971 19.000 -0.272 0.000 1.007 100 A HN 0.121 nan 8.150 nan 0.000 0.506 101 D N 1.578 121.863 120.400 -0.191 0.000 2.801 101 D HA 0.187 4.798 4.640 -0.047 0.000 0.232 101 D C -0.755 175.481 176.300 -0.106 0.000 1.128 101 D CA -0.085 53.854 54.000 -0.101 0.000 1.003 101 D CB -0.541 40.205 40.800 -0.090 0.000 1.110 101 D HN 0.406 nan 8.370 nan 0.000 0.477 102 W N 1.373 122.673 121.300 -0.000 0.000 2.253 102 W HA 0.248 4.879 4.660 -0.048 0.000 0.322 102 W C 0.099 176.614 176.519 -0.007 0.000 1.342 102 W CA -0.758 56.586 57.345 -0.002 0.000 1.218 102 W CB 0.853 30.308 29.460 -0.008 0.000 1.205 102 W HN -0.099 nan 8.180 nan 0.000 0.551 103 V N 6.309 126.375 119.914 0.254 0.000 2.347 103 V HA 0.295 4.387 4.120 -0.047 0.000 0.280 103 V C 0.064 176.240 176.094 0.137 0.000 1.021 103 V CA -0.914 61.472 62.300 0.144 0.000 0.847 103 V CB 0.559 32.434 31.823 0.087 0.000 0.990 103 V HN 0.336 nan 8.190 nan 0.000 0.444 104 L N 5.339 126.614 121.223 0.087 0.000 2.289 104 L HA 0.590 4.901 4.340 -0.047 0.000 0.285 104 L C 0.088 176.976 176.870 0.030 0.000 1.049 104 L CA -0.159 54.705 54.840 0.041 0.000 0.804 104 L CB 1.328 43.381 42.059 -0.010 0.000 1.195 104 L HN 0.634 nan 8.230 nan 0.000 0.428 105 E N 3.958 124.176 120.200 0.029 0.000 2.272 105 E HA 0.467 4.789 4.350 -0.047 0.000 0.269 105 E C -1.212 175.416 176.600 0.046 0.000 0.877 105 E CA -0.750 55.673 56.400 0.040 0.000 0.755 105 E CB 2.819 32.548 29.700 0.048 0.000 1.192 105 E HN 0.293 nan 8.360 nan 0.000 0.422 106 I N 2.681 123.286 120.570 0.059 0.000 2.330 106 I HA 0.131 4.272 4.170 -0.047 0.000 0.286 106 I C -0.325 175.873 176.117 0.135 0.000 1.025 106 I CA -0.709 60.641 61.300 0.083 0.000 1.197 106 I CB 0.785 38.823 38.000 0.064 0.000 1.358 106 I HN 0.553 nan 8.210 nan 0.000 0.467 107 D N 5.585 126.098 120.400 0.190 0.000 2.441 107 D HA 0.195 4.806 4.640 -0.047 0.000 0.221 107 D C -0.360 176.151 176.300 0.353 0.000 1.156 107 D CA 0.102 54.258 54.000 0.260 0.000 0.896 107 D CB 0.682 41.654 40.800 0.286 0.000 1.028 107 D HN 0.358 nan 8.370 nan 0.000 0.509 108 T N 4.179 118.904 114.554 0.285 0.000 2.829 108 T HA 0.609 4.931 4.350 -0.047 0.000 0.282 108 T C -0.469 174.406 174.700 0.291 0.000 0.990 108 T CA -0.468 61.783 62.100 0.252 0.000 1.028 108 T CB 0.436 69.383 68.868 0.132 0.000 0.951 108 T HN 0.356 nan 8.240 nan 0.000 0.460 109 F N 0.510 120.438 119.950 -0.038 0.000 2.713 109 F HA 0.728 5.227 4.527 -0.048 0.000 0.311 109 F C -2.089 173.721 175.800 0.018 0.000 1.141 109 F CA -1.712 56.227 58.000 -0.102 0.000 0.939 109 F CB 0.739 39.452 39.000 -0.478 0.000 1.325 109 F HN 0.337 nan 8.300 nan 0.000 0.453 110 L N 1.826 123.070 121.223 0.034 0.000 2.344 110 L HA 0.801 5.112 4.340 -0.047 0.000 0.272 110 L C -0.118 176.787 176.870 0.058 0.000 1.035 110 L CA -0.831 53.998 54.840 -0.018 0.000 0.807 110 L CB 1.827 43.854 42.059 -0.053 0.000 1.237 110 L HN 0.891 nan 8.230 nan 0.000 0.442 111 S N 0.785 116.517 115.700 0.054 0.000 2.537 111 S HA 0.283 4.725 4.470 -0.047 0.000 0.271 111 S C -1.197 173.473 174.600 0.116 0.000 1.148 111 S CA -0.680 57.576 58.200 0.093 0.000 0.868 111 S CB 1.860 65.162 63.200 0.171 0.000 1.115 111 S HN 0.533 nan 8.310 nan 0.000 0.461 112 Q N 1.845 121.720 119.800 0.124 0.000 2.352 112 Q HA 0.608 4.919 4.340 -0.047 0.000 0.260 112 Q C 0.002 176.158 176.000 0.259 0.000 0.976 112 Q CA 0.473 56.435 55.803 0.264 0.000 0.881 112 Q CB 0.824 29.714 28.738 0.254 0.000 1.235 112 Q HN 0.842 nan 8.270 nan 0.000 0.419 113 T N -0.036 114.611 114.554 0.155 0.000 2.812 113 T HA 0.531 4.853 4.350 -0.047 0.000 0.294 113 T C -2.213 172.438 174.700 -0.081 0.000 1.159 113 T CA -1.658 60.489 62.100 0.077 0.000 1.008 113 T CB 1.216 69.955 68.868 -0.216 0.000 1.289 113 T HN 0.411 nan 8.240 nan 0.000 0.514 114 P HA 0.040 nan 4.420 nan 0.000 0.223 114 P C 0.021 176.992 177.300 -0.548 0.000 1.144 114 P CA 0.882 63.754 63.100 -0.380 0.000 0.783 114 P CB -0.183 31.223 31.700 -0.490 0.000 0.771 115 Y N -1.255 118.889 120.300 -0.261 0.000 2.607 115 Y HA 0.473 4.994 4.550 -0.048 0.000 0.266 115 Y C 1.570 177.330 175.900 -0.233 0.000 1.178 115 Y CA 0.110 58.043 58.100 -0.279 0.000 1.226 115 Y CB -0.142 38.066 38.460 -0.420 0.000 1.144 115 Y HN -0.083 nan 8.280 nan 0.000 0.528 116 G N -0.471 108.280 108.800 -0.081 0.000 2.685 116 G HA2 -0.238 3.694 3.960 -0.047 0.000 0.387 116 G HA3 -0.238 3.694 3.960 -0.047 0.000 0.387 116 G C -0.620 174.316 174.900 0.059 0.000 1.324 116 G CA -1.170 43.887 45.100 -0.072 0.000 0.878 116 G HN 0.200 nan 8.290 nan 0.000 0.527 117 Y N 0.766 121.032 120.300 -0.057 0.000 2.712 117 Y HA 0.336 4.858 4.550 -0.048 0.000 0.333 117 Y C 1.656 177.504 175.900 -0.088 0.000 1.225 117 Y CA 0.076 58.152 58.100 -0.040 0.000 1.499 117 Y CB 0.387 38.834 38.460 -0.021 0.000 1.288 117 Y HN 0.466 nan 8.280 nan 0.000 0.575 118 R N 1.102 121.648 120.500 0.076 0.000 2.799 118 R HA 0.380 4.692 4.340 -0.047 0.000 0.270 118 R C -1.185 175.029 176.300 -0.143 0.000 1.010 118 R CA -0.985 55.044 56.100 -0.117 0.000 0.916 118 R CB 2.199 32.308 30.300 -0.318 0.000 1.228 118 R HN 0.511 nan 8.270 nan 0.000 0.469 119 S N 0.904 116.421 115.700 -0.305 0.000 2.525 119 S HA 0.682 5.124 4.470 -0.047 0.000 0.290 119 S C -1.208 173.066 174.600 -0.543 0.000 1.152 119 S CA -0.427 57.603 58.200 -0.285 0.000 1.072 119 S CB 0.407 63.497 63.200 -0.183 0.000 1.027 119 S HN 0.353 nan 8.310 nan 0.000 0.500 120 F N 1.433 121.040 119.950 -0.571 0.000 2.588 120 F HA 0.541 5.039 4.527 -0.047 0.000 0.314 120 F C 0.228 175.860 175.800 -0.280 0.000 1.069 120 F CA -0.767 56.921 58.000 -0.520 0.000 0.931 120 F CB 2.526 40.978 39.000 -0.913 0.000 1.260 120 F HN 0.388 nan 8.300 nan 0.000 0.465 121 S N 2.042 117.881 115.700 0.233 0.000 2.789 121 S HA 0.341 4.782 4.470 -0.047 0.000 0.286 121 S C -1.024 173.861 174.600 0.476 0.000 1.153 121 S CA -0.905 57.489 58.200 0.322 0.000 1.084 121 S CB 0.678 64.017 63.200 0.232 0.000 1.036 121 S HN 0.429 nan 8.310 nan 0.000 0.484 122 N N 2.252 121.246 118.700 0.490 0.000 2.530 122 N HA 0.451 5.163 4.740 -0.047 0.000 0.277 122 N C -0.591 175.074 175.510 0.258 0.000 1.168 122 N CA -0.120 53.201 53.050 0.452 0.000 0.979 122 N CB 0.865 39.609 38.487 0.429 0.000 1.141 122 N HN 0.512 nan 8.380 nan 0.000 0.459 123 I N 2.365 123.041 120.570 0.177 0.000 2.362 123 I HA 0.369 4.511 4.170 -0.047 0.000 0.289 123 I C -0.414 175.754 176.117 0.086 0.000 0.994 123 I CA -0.607 60.724 61.300 0.051 0.000 1.158 123 I CB 1.035 38.948 38.000 -0.145 0.000 1.315 123 I HN 0.219 nan 8.210 nan 0.000 0.451 124 I N 5.121 125.719 120.570 0.046 0.000 2.418 124 I HA 0.265 4.406 4.170 -0.047 0.000 0.287 124 I C -0.042 176.098 176.117 0.037 0.000 1.008 124 I CA -0.094 61.217 61.300 0.019 0.000 1.104 124 I CB 1.982 39.981 38.000 -0.001 0.000 1.264 124 I HN 0.406 nan 8.210 nan 0.000 0.438 125 S N 4.179 119.910 115.700 0.051 0.000 2.474 125 S HA 0.688 5.129 4.470 -0.047 0.000 0.321 125 S C -0.519 174.269 174.600 0.313 0.000 1.080 125 S CA -0.301 57.966 58.200 0.111 0.000 1.106 125 S CB 0.468 63.595 63.200 -0.120 0.000 0.984 125 S HN 0.612 nan 8.310 nan 0.000 0.464 126 T N 5.558 120.320 114.554 0.346 0.000 2.863 126 T HA 0.508 4.829 4.350 -0.047 0.000 0.285 126 T C -0.703 174.091 174.700 0.157 0.000 1.009 126 T CA -0.590 61.651 62.100 0.234 0.000 0.989 126 T CB 1.072 69.936 68.868 -0.006 0.000 1.004 126 T HN 0.517 nan 8.240 nan 0.000 0.455 127 L N 3.229 124.437 121.223 -0.025 0.000 2.296 127 L HA 0.462 4.774 4.340 -0.047 0.000 0.286 127 L C 0.080 176.967 176.870 0.028 0.000 1.023 127 L CA -0.860 53.843 54.840 -0.228 0.000 0.812 127 L CB 0.723 42.454 42.059 -0.546 0.000 1.223 127 L HN 0.781 nan 8.230 nan 0.000 0.421 128 N N 2.465 121.163 118.700 -0.003 0.000 2.648 128 N HA -0.141 4.570 4.740 -0.047 0.000 0.265 128 N C -2.225 173.404 175.510 0.200 0.000 1.100 128 N CA -0.099 52.984 53.050 0.055 0.000 0.715 128 N CB -0.682 37.796 38.487 -0.015 0.000 0.881 128 N HN 0.461 nan 8.380 nan 0.000 0.548 129 P HA -0.202 nan 4.420 nan 0.000 0.216 129 P C 1.650 179.080 177.300 0.217 0.000 1.154 129 P CA 2.087 65.257 63.100 0.115 0.000 0.865 129 P CB 0.001 31.740 31.700 0.065 0.000 0.789 130 T N -4.240 110.395 114.554 0.136 0.000 3.148 130 T HA 0.321 4.643 4.350 -0.047 0.000 0.253 130 T C 0.842 175.561 174.700 0.033 0.000 1.134 130 T CA -0.090 62.051 62.100 0.069 0.000 1.051 130 T CB -0.779 68.075 68.868 -0.024 0.000 0.959 130 T HN 0.048 nan 8.240 nan 0.000 0.525 131 A N 1.767 124.667 122.820 0.134 0.000 2.524 131 A HA 0.289 4.581 4.320 -0.047 0.000 0.250 131 A C 1.430 179.067 177.584 0.088 0.000 1.078 131 A CA -0.406 51.617 52.037 -0.024 0.000 0.761 131 A CB 0.266 19.122 19.000 -0.240 0.000 1.012 131 A HN 0.449 nan 8.150 nan 0.000 0.500 132 K N 1.676 121.969 120.400 -0.180 0.000 2.032 132 K HA -0.134 4.158 4.320 -0.047 0.000 0.209 132 K C 0.409 177.008 176.600 -0.003 0.000 1.048 132 K CA 1.278 57.365 56.287 -0.332 0.000 0.927 132 K CB -0.072 31.816 32.500 -1.019 0.000 0.712 132 K HN 0.722 nan 8.250 nan 0.000 0.441 133 R N 0.295 120.753 120.500 -0.070 0.000 2.664 133 R HA 0.365 4.676 4.340 -0.047 0.000 0.286 133 R C -0.914 175.281 176.300 -0.175 0.000 0.967 133 R CA -0.524 55.606 56.100 0.050 0.000 0.933 133 R CB 1.517 31.850 30.300 0.056 0.000 1.146 133 R HN 0.121 nan 8.270 nan 0.000 0.468 134 H N 0.389 119.468 119.070 0.015 0.000 2.865 134 H HA 0.267 4.795 4.556 -0.048 0.000 0.362 134 H C -1.374 173.901 175.328 -0.088 0.000 1.114 134 H CA -0.831 55.194 56.048 -0.039 0.000 1.208 134 H CB 1.683 31.416 29.762 -0.048 0.000 1.727 134 H HN 0.244 nan 8.280 nan 0.000 0.534 135 L N 3.470 124.670 121.223 -0.039 0.000 2.305 135 L HA 0.523 4.835 4.340 -0.047 0.000 0.281 135 L C -1.152 175.646 176.870 -0.120 0.000 1.085 135 L CA -0.282 54.417 54.840 -0.236 0.000 0.813 135 L CB 0.652 42.471 42.059 -0.399 0.000 1.157 135 L HN 0.446 nan 8.230 nan 0.000 0.436 136 V N 6.514 126.333 119.914 -0.159 0.000 2.448 136 V HA 0.465 4.557 4.120 -0.047 0.000 0.295 136 V C -0.036 175.959 176.094 -0.166 0.000 1.025 136 V CA -0.629 61.586 62.300 -0.143 0.000 0.859 136 V CB 1.445 33.164 31.823 -0.174 0.000 0.988 136 V HN 0.639 nan 8.190 nan 0.000 0.431 137 L N 4.172 125.299 121.223 -0.161 0.000 2.329 137 L HA 0.971 5.282 4.340 -0.047 0.000 0.279 137 L C 0.134 176.846 176.870 -0.263 0.000 1.014 137 L CA -0.405 54.330 54.840 -0.174 0.000 0.814 137 L CB 1.796 43.771 42.059 -0.140 0.000 1.257 137 L HN 0.793 nan 8.230 nan 0.000 0.424 138 A N 1.906 124.594 122.820 -0.219 0.000 2.594 138 A HA 0.912 5.204 4.320 -0.047 0.000 0.291 138 A C -0.973 176.555 177.584 -0.093 0.000 1.105 138 A CA -0.486 51.401 52.037 -0.251 0.000 0.694 138 A CB 1.878 20.792 19.000 -0.143 0.000 1.291 138 A HN 0.991 nan 8.150 nan 0.000 0.410 139 C N -0.815 118.464 119.300 -0.034 0.000 3.231 139 C HA 0.816 5.247 4.460 -0.047 0.000 0.343 139 C C -0.901 174.287 174.990 0.330 0.000 1.349 139 C CA -0.568 58.538 59.018 0.148 0.000 1.209 139 C CB 0.357 28.108 27.740 0.019 0.000 1.475 139 C HN 1.747 nan 8.230 nan 0.000 0.460 140 H N -0.418 118.854 119.070 0.336 0.000 2.463 140 H HA 0.653 5.181 4.556 -0.048 0.000 0.332 140 H C -0.076 175.469 175.328 0.363 0.000 1.127 140 H CA -0.184 56.100 56.048 0.393 0.000 1.238 140 H CB 0.784 30.734 29.762 0.313 0.000 1.478 140 H HN 0.926 nan 8.280 nan 0.000 0.499 141 Y N 0.829 121.289 120.300 0.267 0.000 2.458 141 Y HA 0.190 4.712 4.550 -0.048 0.000 0.256 141 Y C -0.367 175.640 175.900 0.178 0.000 1.159 141 Y CA -0.858 57.333 58.100 0.150 0.000 1.261 141 Y CB -0.053 38.500 38.460 0.155 0.000 1.119 141 Y HN 0.678 nan 8.280 nan 0.000 0.524 142 D N 1.671 121.992 120.400 -0.131 0.000 2.354 142 D HA 0.252 4.864 4.640 -0.047 0.000 0.247 142 D C -0.305 176.118 176.300 0.205 0.000 1.138 142 D CA -0.068 53.886 54.000 -0.076 0.000 0.958 142 D CB 1.850 42.615 40.800 -0.059 0.000 1.144 142 D HN 0.275 nan 8.370 nan 0.000 0.458 143 S N -0.557 115.255 115.700 0.186 0.000 2.503 143 S HA 0.334 4.775 4.470 -0.047 0.000 0.301 143 S C -0.122 174.656 174.600 0.296 0.000 1.087 143 S CA -1.138 57.242 58.200 0.299 0.000 1.042 143 S CB 1.981 65.331 63.200 0.251 0.000 1.043 143 S HN 0.558 nan 8.310 nan 0.000 0.489 144 K N 1.650 122.232 120.400 0.304 0.000 2.484 144 K HA -0.005 4.287 4.320 -0.047 0.000 0.280 144 K C -0.777 175.713 176.600 -0.184 0.000 1.013 144 K CA -0.266 55.946 56.287 -0.125 0.000 1.029 144 K CB 0.091 32.261 32.500 -0.549 0.000 0.902 144 K HN 0.724 nan 8.250 nan 0.000 0.481 145 Y N 5.088 125.135 120.300 -0.423 0.000 2.465 145 Y HA 0.196 4.718 4.550 -0.047 0.000 0.331 145 Y C -1.324 174.187 175.900 -0.648 0.000 1.102 145 Y CA 0.234 58.070 58.100 -0.440 0.000 1.358 145 Y CB 0.211 38.402 38.460 -0.447 0.000 1.213 145 Y HN 0.422 nan 8.280 nan 0.000 0.525 146 F N 3.631 122.836 119.950 -1.241 0.000 2.588 146 F HA 0.302 4.800 4.527 -0.048 0.000 0.314 146 F C -0.172 175.078 175.800 -0.917 0.000 1.134 146 F CA -0.987 56.450 58.000 -0.937 0.000 0.961 146 F CB 1.579 40.301 39.000 -0.463 0.000 1.239 146 F HN 0.520 nan 8.300 nan 0.000 0.448 147 S N 1.781 117.198 115.700 -0.472 0.000 2.593 147 S HA 0.286 4.728 4.470 -0.047 0.000 0.269 147 S C -0.255 174.375 174.600 0.050 0.000 1.334 147 S CA -0.668 57.403 58.200 -0.215 0.000 1.015 147 S CB 0.317 63.496 63.200 -0.034 0.000 0.912 147 S HN 0.499 nan 8.310 nan 0.000 0.541 148 H N 0.257 119.367 119.070 0.067 0.000 2.928 148 H HA 0.216 4.743 4.556 -0.048 0.000 0.338 148 H C -0.837 174.597 175.328 0.176 0.000 1.047 148 H CA -0.336 55.777 56.048 0.110 0.000 1.435 148 H CB 0.081 29.892 29.762 0.082 0.000 1.428 148 H HN 0.821 nan 8.280 nan 0.000 0.590 149 W N 3.697 125.057 121.300 0.099 0.000 2.587 149 W HA 0.254 4.886 4.660 -0.046 0.000 0.324 149 W C -0.386 176.143 176.519 0.016 0.000 1.008 149 W CA -0.682 56.682 57.345 0.033 0.000 1.265 149 W CB 0.287 29.738 29.460 -0.015 0.000 1.328 149 W HN 0.804 nan 8.180 nan 0.000 0.432 150 N N 5.948 124.376 118.700 -0.453 0.000 2.740 150 N HA -0.328 4.384 4.740 -0.047 0.000 0.248 150 N C -0.011 175.389 175.510 -0.184 0.000 1.062 150 N CA 0.789 53.558 53.050 -0.468 0.000 0.704 150 N CB -0.894 37.078 38.487 -0.857 0.000 0.968 150 N HN 0.725 nan 8.380 nan 0.000 0.547 151 N N -1.709 116.939 118.700 -0.087 0.000 2.753 151 N HA -0.190 4.522 4.740 -0.047 0.000 0.251 151 N C -0.561 174.908 175.510 -0.068 0.000 1.097 151 N CA 1.321 54.330 53.050 -0.068 0.000 0.786 151 N CB -0.588 37.856 38.487 -0.072 0.000 1.137 151 N HN 0.579 nan 8.380 nan 0.000 0.566 152 R N 0.390 120.893 120.500 0.005 0.000 2.474 152 R HA 0.634 4.946 4.340 -0.047 0.000 0.295 152 R C -0.141 176.178 176.300 0.032 0.000 0.980 152 R CA -0.591 55.533 56.100 0.041 0.000 0.934 152 R CB 1.906 32.301 30.300 0.158 0.000 1.101 152 R HN -0.156 nan 8.270 nan 0.000 0.469 153 V N 3.520 123.429 119.914 -0.008 0.000 2.555 153 V HA 0.295 4.387 4.120 -0.047 0.000 0.302 153 V C -0.646 175.522 176.094 0.124 0.000 1.038 153 V CA -0.843 61.485 62.300 0.046 0.000 0.887 153 V CB 1.702 33.482 31.823 -0.072 0.000 0.991 153 V HN 0.554 nan 8.190 nan 0.000 0.434 154 F N 5.212 125.199 119.950 0.062 0.000 2.445 154 F HA 0.449 4.947 4.527 -0.048 0.000 0.359 154 F C 0.848 176.702 175.800 0.089 0.000 1.101 154 F CA -0.085 57.940 58.000 0.042 0.000 1.177 154 F CB 1.426 40.484 39.000 0.097 0.000 1.110 154 F HN 0.306 nan 8.300 nan 0.000 0.522 155 V N 3.074 122.626 119.914 -0.603 0.000 3.432 155 V HA 0.393 4.484 4.120 -0.047 0.000 0.298 155 V C 0.930 176.682 176.094 -0.569 0.000 1.464 155 V CA 0.140 62.191 62.300 -0.413 0.000 1.046 155 V CB -0.280 31.416 31.823 -0.211 0.000 0.887 155 V HN 1.257 nan 8.190 nan 0.000 0.441 156 G N 1.465 109.552 108.800 -1.188 0.000 2.334 156 G HA2 -0.144 3.787 3.960 -0.047 0.000 0.279 156 G HA3 -0.144 3.787 3.960 -0.047 0.000 0.279 156 G C 1.026 175.781 174.900 -0.242 0.000 0.918 156 G CA 0.772 45.494 45.100 -0.630 0.000 1.314 156 G HN 1.440 nan 8.290 nan 0.000 0.463 157 A N 0.911 123.603 122.820 -0.214 0.000 1.883 157 A HA -0.010 4.281 4.320 -0.047 0.000 0.217 157 A C 2.671 180.207 177.584 -0.080 0.000 1.186 157 A CA 2.821 54.776 52.037 -0.137 0.000 0.624 157 A CB -0.643 18.293 19.000 -0.107 0.000 0.822 157 A HN 1.701 nan 8.150 nan 0.000 0.444 158 T N -3.769 110.775 114.554 -0.017 0.000 3.067 158 T HA 0.082 4.403 4.350 -0.047 0.000 0.257 158 T C 0.324 175.062 174.700 0.063 0.000 1.105 158 T CA 0.982 63.098 62.100 0.026 0.000 1.104 158 T CB -0.013 68.896 68.868 0.068 0.000 0.925 158 T HN 0.247 nan 8.240 nan 0.000 0.498 159 D N 0.987 121.441 120.400 0.090 0.000 2.456 159 D HA 0.396 5.008 4.640 -0.047 0.000 0.287 159 D C -0.767 175.627 176.300 0.156 0.000 1.186 159 D CA -0.476 53.647 54.000 0.206 0.000 0.916 159 D CB 0.343 41.365 40.800 0.370 0.000 1.029 159 D HN 0.093 nan 8.370 nan 0.000 0.498 160 S N 0.911 116.528 115.700 -0.139 0.000 2.474 160 S HA 0.372 4.813 4.470 -0.047 0.000 0.224 160 S C 1.224 175.757 174.600 -0.111 0.000 1.209 160 S CA -0.143 57.964 58.200 -0.155 0.000 1.212 160 S CB 0.998 64.007 63.200 -0.319 0.000 1.137 160 S HN 0.454 nan 8.310 nan 0.000 0.446 161 A N 0.875 123.645 122.820 -0.084 0.000 1.902 161 A HA -0.035 4.257 4.320 -0.047 0.000 0.217 161 A C 2.030 179.561 177.584 -0.088 0.000 1.181 161 A CA 1.704 53.692 52.037 -0.081 0.000 0.623 161 A CB -0.654 18.274 19.000 -0.120 0.000 0.818 161 A HN 0.451 nan 8.150 nan 0.000 0.443 162 V N 0.381 120.232 119.914 -0.105 0.000 2.295 162 V HA -0.161 3.930 4.120 -0.047 0.000 0.246 162 V C -0.074 175.994 176.094 -0.043 0.000 1.049 162 V CA 2.529 64.763 62.300 -0.111 0.000 1.024 162 V CB -1.476 30.288 31.823 -0.099 0.000 0.648 162 V HN 0.355 nan 8.190 nan 0.000 0.447 163 P HA -0.143 nan 4.420 nan 0.000 0.216 163 P C 1.859 179.175 177.300 0.026 0.000 1.153 163 P CA 1.700 64.804 63.100 0.005 0.000 0.858 163 P CB -0.188 31.519 31.700 0.012 0.000 0.789 164 C N -0.605 118.734 119.300 0.065 0.000 2.413 164 C HA -0.139 4.293 4.460 -0.047 0.000 0.277 164 C C 2.900 177.976 174.990 0.144 0.000 1.228 164 C CA 1.477 60.618 59.018 0.205 0.000 1.731 164 C CB -1.813 26.044 27.740 0.195 0.000 2.042 164 C HN 0.235 nan 8.230 nan 0.000 0.468 165 A N -0.052 122.793 122.820 0.042 0.000 1.933 165 A HA -0.205 4.087 4.320 -0.047 0.000 0.218 165 A C 2.118 179.712 177.584 0.018 0.000 1.175 165 A CA 1.998 54.040 52.037 0.008 0.000 0.628 165 A CB -0.585 18.373 19.000 -0.069 0.000 0.814 165 A HN 0.647 nan 8.150 nan 0.000 0.444 166 M N -1.435 118.174 119.600 0.016 0.000 2.117 166 M HA -0.152 4.300 4.480 -0.047 0.000 0.262 166 M C 2.383 178.698 176.300 0.026 0.000 1.065 166 M CA 1.777 57.092 55.300 0.024 0.000 1.114 166 M CB -0.444 32.167 32.600 0.019 0.000 1.361 166 M HN 0.409 nan 8.290 nan 0.000 0.408 167 M N -0.123 119.491 119.600 0.023 0.000 2.175 167 M HA -0.166 4.286 4.480 -0.047 0.000 0.264 167 M C 2.056 178.372 176.300 0.027 0.000 1.063 167 M CA 1.449 56.751 55.300 0.003 0.000 1.119 167 M CB -0.307 32.250 32.600 -0.071 0.000 1.377 167 M HN 0.267 nan 8.290 nan 0.000 0.415 168 L N -0.495 120.756 121.223 0.047 0.000 2.056 168 L HA -0.187 4.124 4.340 -0.047 0.000 0.207 168 L C 2.517 179.379 176.870 -0.013 0.000 1.078 168 L CA 1.077 55.904 54.840 -0.023 0.000 0.749 168 L CB -0.616 41.404 42.059 -0.064 0.000 0.901 168 L HN 0.254 nan 8.230 nan 0.000 0.433 169 E N 0.956 121.167 120.200 0.017 0.000 2.110 169 E HA -0.251 4.071 4.350 -0.047 0.000 0.193 169 E C 2.106 178.735 176.600 0.049 0.000 0.988 169 E CA 1.300 57.721 56.400 0.036 0.000 0.804 169 E CB -0.337 29.394 29.700 0.051 0.000 0.745 169 E HN 0.409 nan 8.360 nan 0.000 0.458 170 L N -0.315 120.938 121.223 0.051 0.000 2.046 170 L HA -0.087 4.225 4.340 -0.047 0.000 0.208 170 L C 2.297 179.227 176.870 0.099 0.000 1.077 170 L CA 1.822 56.705 54.840 0.073 0.000 0.747 170 L CB -0.535 41.566 42.059 0.069 0.000 0.896 170 L HN 0.228 nan 8.230 nan 0.000 0.432 171 A N -0.016 122.854 122.820 0.083 0.000 1.902 171 A HA -0.262 4.029 4.320 -0.047 0.000 0.217 171 A C 2.497 180.166 177.584 0.142 0.000 1.181 171 A CA 1.900 54.023 52.037 0.143 0.000 0.623 171 A CB -0.684 18.282 19.000 -0.057 0.000 0.818 171 A HN 0.549 nan 8.150 nan 0.000 0.443 172 R N -0.547 119.995 120.500 0.070 0.000 2.062 172 R HA -0.033 4.279 4.340 -0.047 0.000 0.229 172 R C 2.332 178.678 176.300 0.076 0.000 1.128 172 R CA 1.320 57.459 56.100 0.065 0.000 0.960 172 R CB -0.387 29.933 30.300 0.034 0.000 0.855 172 R HN 0.425 nan 8.270 nan 0.000 0.432 173 A N 0.906 123.770 122.820 0.073 0.000 1.933 173 A HA -0.059 4.233 4.320 -0.047 0.000 0.218 173 A C 1.926 179.554 177.584 0.075 0.000 1.175 173 A CA 1.018 53.096 52.037 0.070 0.000 0.628 173 A CB -0.217 18.824 19.000 0.068 0.000 0.814 173 A HN 0.351 nan 8.150 nan 0.000 0.444 174 L N -0.712 120.567 121.223 0.093 0.000 2.628 174 L HA 0.067 4.379 4.340 -0.047 0.000 0.229 174 L C 1.589 178.517 176.870 0.097 0.000 1.137 174 L CA 0.283 55.177 54.840 0.091 0.000 0.909 174 L CB -0.196 41.924 42.059 0.102 0.000 1.137 174 L HN 0.292 nan 8.230 nan 0.000 0.470 175 D N 1.584 122.052 120.400 0.113 0.000 2.126 175 D HA -0.289 4.322 4.640 -0.047 0.000 0.190 175 D C 2.134 178.474 176.300 0.066 0.000 1.001 175 D CA 1.695 55.767 54.000 0.121 0.000 0.841 175 D CB 0.244 41.117 40.800 0.121 0.000 0.949 175 D HN 0.158 nan 8.370 nan 0.000 0.446 176 K N -0.015 120.415 120.400 0.050 0.000 2.026 176 K HA -0.170 4.121 4.320 -0.047 0.000 0.208 176 K C 2.095 178.704 176.600 0.017 0.000 1.048 176 K CA 1.325 57.630 56.287 0.029 0.000 0.929 176 K CB 0.018 32.535 32.500 0.027 0.000 0.713 176 K HN 0.047 nan 8.250 nan 0.000 0.439 177 K N 0.407 120.821 120.400 0.023 0.000 2.148 177 K HA -0.059 4.233 4.320 -0.047 0.000 0.204 177 K C 1.994 178.592 176.600 -0.004 0.000 1.050 177 K CA 0.986 57.281 56.287 0.014 0.000 0.942 177 K CB 0.010 32.526 32.500 0.026 0.000 0.724 177 K HN 0.166 nan 8.250 nan 0.000 0.446 178 L N 0.560 121.779 121.223 -0.006 0.000 2.291 178 L HA -0.094 4.218 4.340 -0.047 0.000 0.214 178 L C 2.100 178.903 176.870 -0.111 0.000 1.120 178 L CA 0.119 54.922 54.840 -0.063 0.000 0.799 178 L CB -0.219 41.804 42.059 -0.059 0.000 0.925 178 L HN 0.153 nan 8.230 nan 0.000 0.446 179 L N 0.088 121.270 121.223 -0.068 0.000 2.265 179 L HA -0.162 4.149 4.340 -0.047 0.000 0.215 179 L C 2.561 179.391 176.870 -0.067 0.000 1.117 179 L CA 1.807 56.604 54.840 -0.072 0.000 0.782 179 L CB -0.441 41.599 42.059 -0.032 0.000 0.914 179 L HN 0.308 nan 8.230 nan 0.000 0.441 180 S N -1.784 113.885 115.700 -0.052 0.000 2.607 180 S HA 0.067 4.509 4.470 -0.047 0.000 0.224 180 S C 0.940 175.505 174.600 -0.058 0.000 0.969 180 S CA -0.235 57.939 58.200 -0.044 0.000 0.927 180 S CB -0.727 62.458 63.200 -0.025 0.000 0.772 180 S HN 0.356 nan 8.310 nan 0.000 0.533 191 L N 0.200 121.295 121.223 -0.213 0.000 2.441 191 L HA 0.827 5.139 4.340 -0.047 0.000 0.270 191 L C -1.015 175.695 176.870 -0.266 0.000 0.973 191 L CA -0.103 54.591 54.840 -0.243 0.000 0.842 191 L CB 1.603 43.541 42.059 -0.201 0.000 1.239 191 L HN -0.058 nan 8.230 nan 0.000 0.406 192 S N 3.520 118.964 115.700 -0.427 0.000 2.921 192 S HA 0.819 5.260 4.470 -0.047 0.000 0.315 192 S C -1.501 173.037 174.600 -0.103 0.000 1.087 192 S CA -0.521 57.506 58.200 -0.289 0.000 0.877 192 S CB 1.049 64.068 63.200 -0.301 0.000 1.340 192 S HN 0.702 nan 8.310 nan 0.000 0.622 193 L N 1.874 123.122 121.223 0.042 0.000 2.342 193 L HA 0.711 5.023 4.340 -0.047 0.000 0.271 193 L C -0.757 176.266 176.870 0.255 0.000 1.008 193 L CA -0.056 54.862 54.840 0.129 0.000 0.818 193 L CB 1.736 43.843 42.059 0.080 0.000 1.296 193 L HN 0.772 nan 8.230 nan 0.000 0.427 194 Q N 3.348 123.269 119.800 0.202 0.000 2.345 194 Q HA 0.641 4.953 4.340 -0.047 0.000 0.275 194 Q C -2.195 173.836 176.000 0.051 0.000 1.063 194 Q CA -0.673 55.217 55.803 0.146 0.000 0.819 194 Q CB 1.993 30.691 28.738 -0.068 0.000 1.356 194 Q HN 0.724 nan 8.270 nan 0.000 0.418 195 L N 4.431 125.659 121.223 0.008 0.000 2.362 195 L HA 0.617 4.929 4.340 -0.047 0.000 0.275 195 L C -0.754 175.923 176.870 -0.322 0.000 0.998 195 L CA -0.747 53.958 54.840 -0.225 0.000 0.820 195 L CB 1.795 43.688 42.059 -0.277 0.000 1.270 195 L HN 0.586 nan 8.230 nan 0.000 0.415 196 I N 2.706 122.961 120.570 -0.527 0.000 2.436 196 I HA 0.361 4.503 4.170 -0.047 0.000 0.289 196 I C -1.075 174.581 176.117 -0.769 0.000 1.010 196 I CA -0.282 60.670 61.300 -0.581 0.000 1.098 196 I CB 1.839 39.385 38.000 -0.758 0.000 1.266 196 I HN 0.370 nan 8.210 nan 0.000 0.434 197 F N 6.030 125.793 119.950 -0.313 0.000 2.325 197 F HA 0.438 4.937 4.527 -0.047 0.000 0.369 197 F C -0.117 175.750 175.800 0.112 0.000 1.095 197 F CA -0.543 57.409 58.000 -0.081 0.000 1.082 197 F CB 0.575 39.508 39.000 -0.112 0.000 1.289 197 F HN 0.186 nan 8.300 nan 0.000 0.462 198 F N 1.581 121.794 119.950 0.438 0.000 2.418 198 F HA 0.223 4.722 4.527 -0.048 0.000 0.341 198 F C 0.670 176.742 175.800 0.453 0.000 1.120 198 F CA -0.263 57.997 58.000 0.434 0.000 1.232 198 F CB 0.439 39.638 39.000 0.332 0.000 1.175 198 F HN 0.334 nan 8.300 nan 0.000 0.569 199 D N 0.177 120.946 120.400 0.616 0.000 2.272 199 D HA 0.405 5.016 4.640 -0.047 0.000 0.247 199 D C 0.619 177.172 176.300 0.422 0.000 0.990 199 D CA 0.047 54.238 54.000 0.319 0.000 0.931 199 D CB 1.635 42.675 40.800 0.399 0.000 1.195 199 D HN 0.726 nan 8.370 nan 0.000 0.477 200 G N 2.104 111.124 108.800 0.365 0.000 2.341 200 G HA2 -0.304 3.628 3.960 -0.047 0.000 0.292 200 G HA3 -0.304 3.628 3.960 -0.047 0.000 0.292 200 G C 0.891 175.973 174.900 0.304 0.000 1.021 200 G CA 0.875 46.242 45.100 0.447 0.000 0.905 200 G HN 0.587 nan 8.290 nan 0.000 0.508 201 E N -0.098 120.186 120.200 0.139 0.000 2.072 201 E HA -0.074 4.247 4.350 -0.047 0.000 0.190 201 E C 0.990 177.566 176.600 -0.039 0.000 0.982 201 E CA 0.787 57.182 56.400 -0.008 0.000 0.803 201 E CB 0.050 29.622 29.700 -0.214 0.000 0.755 201 E HN 0.674 nan 8.360 nan 0.000 0.453 202 E N 0.584 120.730 120.200 -0.089 0.000 2.390 202 E HA 0.293 4.615 4.350 -0.047 0.000 0.261 202 E C -0.366 176.197 176.600 -0.062 0.000 1.076 202 E CA -0.065 56.285 56.400 -0.084 0.000 0.905 202 E CB 1.149 30.751 29.700 -0.163 0.000 0.984 202 E HN 0.208 nan 8.360 nan 0.000 0.427 203 A N 1.932 124.734 122.820 -0.030 0.000 2.322 203 A HA 0.276 4.568 4.320 -0.047 0.000 0.269 203 A C 0.409 177.927 177.584 -0.109 0.000 1.094 203 A CA -0.315 51.729 52.037 0.012 0.000 0.807 203 A CB 0.087 19.124 19.000 0.062 0.000 1.047 203 A HN 0.622 nan 8.150 nan 0.000 0.487 204 F N 0.524 120.531 119.950 0.096 0.000 2.293 204 F HA 0.039 4.538 4.527 -0.047 0.000 0.297 204 F C 1.283 177.066 175.800 -0.028 0.000 1.089 204 F CA 1.103 59.143 58.000 0.067 0.000 1.377 204 F CB -0.123 38.959 39.000 0.136 0.000 1.051 204 F HN 0.391 nan 8.300 nan 0.000 0.511 205 L N -2.136 119.138 121.223 0.086 0.000 2.665 205 L HA 0.257 4.569 4.340 -0.047 0.000 0.201 205 L C 0.219 177.003 176.870 -0.145 0.000 1.805 205 L CA -0.826 53.983 54.840 -0.050 0.000 3.015 205 L CB -0.359 41.689 42.059 -0.018 0.000 2.866 205 L HN -0.186 nan 8.230 nan 0.000 0.765 206 H N -1.300 117.796 119.070 0.043 0.000 2.502 206 H HA 0.084 4.612 4.556 -0.047 0.000 0.338 206 H C -1.163 174.251 175.328 0.143 0.000 1.155 206 H CA -0.954 55.159 56.048 0.109 0.000 1.237 206 H CB 1.251 31.095 29.762 0.138 0.000 1.534 206 H HN 0.362 nan 8.280 nan 0.000 0.523 207 W N 2.950 124.391 121.300 0.235 0.000 2.480 207 W HA 0.066 4.700 4.660 -0.043 0.000 0.337 207 W C -0.190 176.389 176.519 0.100 0.000 1.201 207 W CA 0.857 58.289 57.345 0.146 0.000 1.309 207 W CB 0.295 29.856 29.460 0.169 0.000 1.168 207 W HN 0.481 nan 8.180 nan 0.000 0.566 208 S N 4.218 119.147 115.700 -1.285 0.000 2.547 208 S HA 0.454 4.896 4.470 -0.047 0.000 0.270 208 S C -2.253 171.400 174.600 -1.579 0.000 1.150 208 S CA -1.333 56.057 58.200 -1.349 0.000 0.850 208 S CB 2.085 64.976 63.200 -0.515 0.000 1.118 208 S HN 0.266 nan 8.310 nan 0.000 0.461 209 P HA -0.129 nan 4.420 nan 0.000 0.216 209 P C 0.764 177.815 177.300 -0.416 0.000 1.154 209 P CA 1.612 64.377 63.100 -0.557 0.000 0.865 209 P CB 0.006 31.549 31.700 -0.262 0.000 0.789 210 Q N -1.850 117.727 119.800 -0.373 0.000 2.392 210 Q HA 0.081 4.393 4.340 -0.047 0.000 0.203 210 Q C 0.226 176.040 176.000 -0.311 0.000 0.917 210 Q CA 0.558 56.199 55.803 -0.271 0.000 0.939 210 Q CB -0.318 28.329 28.738 -0.151 0.000 1.063 210 Q HN 0.172 nan 8.270 nan 0.000 0.516 211 D N 0.822 120.997 120.400 -0.375 0.000 2.434 211 D HA 0.389 5.001 4.640 -0.047 0.000 0.275 211 D C -1.134 174.965 176.300 -0.334 0.000 1.172 211 D CA -0.264 53.599 54.000 -0.229 0.000 0.916 211 D CB 0.012 40.790 40.800 -0.036 0.000 1.041 211 D HN 0.079 nan 8.370 nan 0.000 0.501 212 S N 1.137 116.461 115.700 -0.626 0.000 2.732 212 S HA 0.129 4.571 4.470 -0.047 0.000 0.276 212 S C -0.208 174.125 174.600 -0.445 0.000 0.917 212 S CA -0.768 57.233 58.200 -0.332 0.000 0.985 212 S CB -0.388 62.781 63.200 -0.052 0.000 1.244 212 S HN 0.497 nan 8.310 nan 0.000 0.458 213 L N 0.115 121.237 121.223 -0.169 0.000 3.737 213 L HA -0.281 4.031 4.340 -0.047 0.000 0.418 213 L C 0.958 177.722 176.870 -0.177 0.000 1.216 213 L CA 0.824 55.576 54.840 -0.146 0.000 0.915 213 L CB -2.488 39.491 42.059 -0.134 0.000 1.834 213 L HN 0.820 nan 8.230 nan 0.000 0.943 214 Y N 0.466 120.718 120.300 -0.080 0.000 2.089 214 Y HA -0.167 4.355 4.550 -0.047 0.000 0.282 214 Y C 2.490 178.416 175.900 0.043 0.000 1.139 214 Y CA 2.147 60.150 58.100 -0.162 0.000 1.123 214 Y CB -0.564 37.494 38.460 -0.670 0.000 0.980 214 Y HN 0.347 nan 8.280 nan 0.000 0.493 215 G N -0.711 108.310 108.800 0.369 0.000 2.418 215 G HA2 -0.277 3.655 3.960 -0.047 0.000 0.217 215 G HA3 -0.277 3.655 3.960 -0.047 0.000 0.217 215 G C 1.842 176.938 174.900 0.327 0.000 1.158 215 G CA 1.458 46.875 45.100 0.530 0.000 0.771 215 G HN 0.489 nan 8.290 nan 0.000 0.545 216 S N 0.501 116.215 115.700 0.024 0.000 2.371 216 S HA -0.005 4.437 4.470 -0.047 0.000 0.224 216 S C 2.234 176.709 174.600 -0.209 0.000 1.029 216 S CA 0.870 58.927 58.200 -0.239 0.000 0.978 216 S CB -0.318 62.449 63.200 -0.722 0.000 0.833 216 S HN 0.405 nan 8.310 nan 0.000 0.466 217 R N 0.313 120.694 120.500 -0.197 0.000 2.096 217 R HA -0.082 4.230 4.340 -0.047 0.000 0.235 217 R C 2.582 178.737 176.300 -0.243 0.000 1.127 217 R CA 1.523 57.480 56.100 -0.238 0.000 0.968 217 R CB -0.607 29.580 30.300 -0.188 0.000 0.861 217 R HN 0.661 nan 8.270 nan 0.000 0.440 218 H N 0.607 119.487 119.070 -0.316 0.000 2.363 218 H HA -0.065 4.462 4.556 -0.048 0.000 0.301 218 H C 1.958 177.075 175.328 -0.353 0.000 1.074 218 H CA 1.208 56.975 56.048 -0.469 0.000 1.354 218 H CB 0.147 29.232 29.762 -1.128 0.000 1.397 218 H HN 0.102 nan 8.280 nan 0.000 0.516 219 L N 1.273 122.379 121.223 -0.195 0.000 2.141 219 L HA 0.025 4.336 4.340 -0.047 0.000 0.209 219 L C 2.713 179.486 176.870 -0.162 0.000 1.094 219 L CA 1.735 56.539 54.840 -0.060 0.000 0.763 219 L CB -1.002 41.285 42.059 0.379 0.000 0.908 219 L HN 0.327 nan 8.230 nan 0.000 0.437 220 A N -0.452 122.112 122.820 -0.428 0.000 1.877 220 A HA -0.125 4.166 4.320 -0.047 0.000 0.216 220 A C 2.445 179.764 177.584 -0.442 0.000 1.186 220 A CA 1.804 53.361 52.037 -0.800 0.000 0.620 220 A CB -1.155 17.063 19.000 -1.303 0.000 0.822 220 A HN 0.517 nan 8.150 nan 0.000 0.443 221 A N -0.410 122.170 122.820 -0.400 0.000 1.933 221 A HA -0.145 4.147 4.320 -0.047 0.000 0.218 221 A C 2.130 179.547 177.584 -0.278 0.000 1.175 221 A CA 1.980 53.832 52.037 -0.308 0.000 0.628 221 A CB -0.410 18.415 19.000 -0.290 0.000 0.814 221 A HN 0.583 nan 8.150 nan 0.000 0.444 222 K N -0.731 119.459 120.400 -0.349 0.000 2.001 222 K HA -0.058 4.234 4.320 -0.047 0.000 0.208 222 K C 2.056 178.562 176.600 -0.156 0.000 1.048 222 K CA 1.577 57.697 56.287 -0.277 0.000 0.932 222 K CB -0.263 32.014 32.500 -0.371 0.000 0.715 222 K HN 0.460 nan 8.250 nan 0.000 0.437 223 M N 0.324 119.849 119.600 -0.125 0.000 2.213 223 M HA -0.116 4.336 4.480 -0.047 0.000 0.263 223 M C 2.219 178.464 176.300 -0.090 0.000 1.062 223 M CA 1.501 56.763 55.300 -0.063 0.000 1.105 223 M CB -0.165 32.447 32.600 0.020 0.000 1.385 223 M HN 0.287 nan 8.290 nan 0.000 0.417 224 A N -0.090 122.650 122.820 -0.133 0.000 2.066 224 A HA -0.073 4.219 4.320 -0.047 0.000 0.218 224 A C 1.998 179.504 177.584 -0.130 0.000 1.157 224 A CA 1.647 53.593 52.037 -0.153 0.000 0.670 224 A CB -0.495 18.406 19.000 -0.165 0.000 0.804 224 A HN 0.550 nan 8.150 nan 0.000 0.453 225 S N -1.418 114.218 115.700 -0.107 0.000 2.574 225 S HA 0.249 4.691 4.470 -0.047 0.000 0.242 225 S C 0.043 174.617 174.600 -0.044 0.000 0.982 225 S CA -0.139 58.017 58.200 -0.074 0.000 0.977 225 S CB -0.138 63.016 63.200 -0.077 0.000 0.814 225 S HN 0.150 nan 8.310 nan 0.000 0.464 226 T N 4.739 119.272 114.554 -0.036 0.000 2.809 226 T HA 0.467 4.789 4.350 -0.047 0.000 0.296 226 T C -2.960 171.770 174.700 0.051 0.000 1.015 226 T CA -1.500 60.604 62.100 0.007 0.000 0.954 226 T CB 1.444 70.316 68.868 0.007 0.000 0.950 226 T HN 0.055 nan 8.240 nan 0.000 0.450 227 P HA 0.197 nan 4.420 nan 0.000 0.265 227 P C -0.762 176.654 177.300 0.194 0.000 1.193 227 P CA 0.110 63.278 63.100 0.113 0.000 0.765 227 P CB 0.312 32.061 31.700 0.081 0.000 0.823 228 H N 2.829 121.979 119.070 0.133 0.000 3.029 228 H HA 0.394 4.922 4.556 -0.047 0.000 0.358 228 H C -2.757 172.726 175.328 0.258 0.000 1.129 228 H CA -1.938 54.204 56.048 0.156 0.000 1.230 228 H CB 1.687 31.547 29.762 0.163 0.000 1.827 228 H HN 0.216 nan 8.280 nan 0.000 0.530 229 P HA 0.189 nan 4.420 nan 0.000 0.275 229 P C -2.610 174.547 177.300 -0.238 0.000 1.266 229 P CA -1.632 60.995 63.100 -0.788 0.000 0.793 229 P CB -0.098 31.206 31.700 -0.660 0.000 1.074 230 P HA -0.044 nan 4.420 nan 0.000 0.259 230 P C 1.040 178.322 177.300 -0.030 0.000 1.163 230 P CA 2.034 65.111 63.100 -0.039 0.000 0.760 230 P CB -0.637 31.047 31.700 -0.028 0.000 0.762 231 G N 2.006 110.808 108.800 0.004 0.000 2.195 231 G HA2 -0.184 3.748 3.960 -0.047 0.000 0.246 231 G HA3 -0.184 3.748 3.960 -0.047 0.000 0.246 231 G C 0.482 175.400 174.900 0.029 0.000 0.984 231 G CA -0.061 45.046 45.100 0.011 0.000 0.633 231 G HN 0.846 nan 8.290 nan 0.000 0.525 232 A N 0.002 122.850 122.820 0.046 0.000 2.466 232 A HA 0.625 4.917 4.320 -0.047 0.000 0.238 232 A C 1.404 179.041 177.584 0.088 0.000 1.074 232 A CA 1.169 53.261 52.037 0.091 0.000 0.774 232 A CB 0.180 19.274 19.000 0.158 0.000 1.015 232 A HN 0.494 nan 8.150 nan 0.000 0.498 233 R N 1.550 122.106 120.500 0.092 0.000 2.090 233 R HA 0.066 4.378 4.340 -0.047 0.000 0.219 233 R C 1.287 177.635 176.300 0.080 0.000 1.100 233 R CA 1.104 57.247 56.100 0.072 0.000 0.991 233 R CB 0.239 30.575 30.300 0.059 0.000 0.893 233 R HN 0.779 nan 8.270 nan 0.000 0.443 234 G N 0.876 109.738 108.800 0.104 0.000 4.299 234 G HA2 0.059 3.991 3.960 -0.047 0.000 0.290 234 G HA3 0.059 3.991 3.960 -0.047 0.000 0.290 234 G C -0.272 174.739 174.900 0.186 0.000 1.019 234 G CA -0.212 44.954 45.100 0.109 0.000 0.790 234 G HN 0.226 nan 8.290 nan 0.000 0.452 235 T N -1.193 113.512 114.554 0.252 0.000 2.885 235 T HA 0.731 5.053 4.350 -0.047 0.000 0.285 235 T C 0.136 175.010 174.700 0.291 0.000 1.019 235 T CA -0.245 62.140 62.100 0.475 0.000 1.010 235 T CB 2.155 71.291 68.868 0.447 0.000 1.022 235 T HN 0.417 nan 8.240 nan 0.000 0.466 236 S N 1.597 117.291 115.700 -0.010 0.000 2.766 236 S HA 0.346 4.787 4.470 -0.047 0.000 0.307 236 S C 1.074 175.710 174.600 0.059 0.000 1.121 236 S CA -0.961 57.184 58.200 -0.093 0.000 0.980 236 S CB 1.307 64.296 63.200 -0.352 0.000 1.159 236 S HN 0.752 nan 8.310 nan 0.000 0.546 237 Q N -0.258 119.558 119.800 0.027 0.000 2.226 237 Q HA 0.016 4.328 4.340 -0.047 0.000 0.204 237 Q C 1.820 177.817 176.000 -0.005 0.000 0.975 237 Q CA 1.161 56.936 55.803 -0.048 0.000 0.866 237 Q CB -0.569 28.102 28.738 -0.111 0.000 0.915 237 Q HN 0.625 nan 8.270 nan 0.000 0.440 238 L N -0.533 120.667 121.223 -0.039 0.000 2.141 238 L HA -0.171 4.141 4.340 -0.047 0.000 0.209 238 L C 1.909 178.842 176.870 0.105 0.000 1.094 238 L CA 1.211 56.065 54.840 0.023 0.000 0.763 238 L CB -0.505 41.536 42.059 -0.029 0.000 0.908 238 L HN 0.379 nan 8.230 nan 0.000 0.437 239 H N -0.965 118.156 119.070 0.086 0.000 2.456 239 H HA -0.083 4.444 4.556 -0.048 0.000 0.296 239 H C 2.176 177.593 175.328 0.148 0.000 1.079 239 H CA 0.531 56.590 56.048 0.018 0.000 1.322 239 H CB 0.052 29.752 29.762 -0.104 0.000 1.388 239 H HN 0.382 nan 8.280 nan 0.000 0.538 240 G N 0.072 109.135 108.800 0.438 0.000 2.712 240 G HA2 -0.047 3.884 3.960 -0.047 0.000 0.212 240 G HA3 -0.047 3.884 3.960 -0.047 0.000 0.212 240 G C 0.625 175.700 174.900 0.291 0.000 1.142 240 G CA -0.282 45.137 45.100 0.530 0.000 0.789 240 G HN 0.203 nan 8.290 nan 0.000 0.535 241 M N 1.718 121.427 119.600 0.181 0.000 2.455 241 M HA 0.135 4.587 4.480 -0.047 0.000 0.331 241 M C 0.582 176.940 176.300 0.096 0.000 1.481 241 M CA -0.289 55.071 55.300 0.101 0.000 1.362 241 M CB 0.913 33.550 32.600 0.062 0.000 1.564 241 M HN -0.012 nan 8.290 nan 0.000 0.458 242 D N 2.005 122.456 120.400 0.085 0.000 2.104 242 D HA -0.040 4.572 4.640 -0.047 0.000 0.194 242 D C -0.188 176.135 176.300 0.038 0.000 0.994 242 D CA 1.402 55.455 54.000 0.088 0.000 0.830 242 D CB 0.321 41.165 40.800 0.074 0.000 0.959 242 D HN 0.375 nan 8.370 nan 0.000 0.452 243 L N -0.893 120.284 121.223 -0.077 0.000 2.591 243 L HA 0.367 4.678 4.340 -0.047 0.000 0.257 243 L C -2.221 174.564 176.870 -0.141 0.000 0.935 243 L CA -0.895 53.885 54.840 -0.099 0.000 0.873 243 L CB 1.663 43.595 42.059 -0.212 0.000 1.397 243 L HN -0.147 nan 8.230 nan 0.000 0.414 244 L N 5.594 126.756 121.223 -0.102 0.000 2.277 244 L HA 0.645 4.957 4.340 -0.047 0.000 0.284 244 L C -1.151 175.660 176.870 -0.099 0.000 1.028 244 L CA -0.197 54.557 54.840 -0.143 0.000 0.835 244 L CB 1.366 43.311 42.059 -0.190 0.000 1.215 244 L HN 0.395 nan 8.230 nan 0.000 0.425 245 V N 6.639 126.481 119.914 -0.120 0.000 2.320 245 V HA 0.261 4.352 4.120 -0.047 0.000 0.265 245 V C -0.073 175.982 176.094 -0.065 0.000 1.048 245 V CA -0.451 61.789 62.300 -0.100 0.000 0.865 245 V CB 0.886 32.614 31.823 -0.159 0.000 1.043 245 V HN 0.608 nan 8.190 nan 0.000 0.474 246 L N 7.022 128.247 121.223 0.002 0.000 2.257 246 L HA 0.560 4.871 4.340 -0.047 0.000 0.290 246 L C -0.544 176.407 176.870 0.135 0.000 1.044 246 L CA -0.000 54.880 54.840 0.067 0.000 0.810 246 L CB 1.050 43.140 42.059 0.051 0.000 1.193 246 L HN 0.407 nan 8.230 nan 0.000 0.425 247 L N 5.378 126.651 121.223 0.084 0.000 2.289 247 L HA 0.608 4.919 4.340 -0.047 0.000 0.285 247 L C -0.356 176.600 176.870 0.143 0.000 1.049 247 L CA 0.145 55.035 54.840 0.084 0.000 0.804 247 L CB 1.267 43.337 42.059 0.019 0.000 1.195 247 L HN 0.590 nan 8.230 nan 0.000 0.428 248 D N 2.454 122.951 120.400 0.161 0.000 2.803 248 D HA 0.402 5.014 4.640 -0.047 0.000 0.218 248 D C -0.258 176.110 176.300 0.113 0.000 1.245 248 D CA -0.451 53.649 54.000 0.166 0.000 0.821 248 D CB 1.537 42.471 40.800 0.223 0.000 1.626 248 D HN 0.396 nan 8.370 nan 0.000 0.487 249 L N 1.846 123.129 121.223 0.100 0.000 3.678 249 L HA -0.226 4.085 4.340 -0.047 0.000 0.425 249 L C -0.267 176.643 176.870 0.066 0.000 1.240 249 L CA 0.544 55.421 54.840 0.061 0.000 0.876 249 L CB -1.794 40.218 42.059 -0.077 0.000 1.766 249 L HN 0.392 nan 8.230 nan 0.000 0.917 250 I N -0.384 120.239 120.570 0.089 0.000 2.437 250 I HA 0.589 4.730 4.170 -0.047 0.000 0.298 250 I C 1.265 177.412 176.117 0.049 0.000 0.984 250 I CA 0.585 61.944 61.300 0.097 0.000 1.214 250 I CB 1.616 39.699 38.000 0.138 0.000 1.365 250 I HN 0.305 nan 8.210 nan 0.000 0.469 251 G N 3.712 112.533 108.800 0.036 0.000 2.551 251 G HA2 -0.056 3.876 3.960 -0.047 0.000 0.186 251 G HA3 -0.056 3.876 3.960 -0.047 0.000 0.186 251 G C 0.135 175.065 174.900 0.051 0.000 1.002 251 G CA -0.031 45.094 45.100 0.041 0.000 0.723 251 G HN 0.855 nan 8.290 nan 0.000 0.481 252 A N 0.683 123.520 122.820 0.029 0.000 2.257 252 A HA 0.841 5.133 4.320 -0.047 0.000 0.289 252 A C -2.231 175.358 177.584 0.008 0.000 1.095 252 A CA -1.030 51.027 52.037 0.033 0.000 0.836 252 A CB 0.334 19.355 19.000 0.035 0.000 1.111 252 A HN 0.131 nan 8.150 nan 0.000 0.497 253 P HA 0.187 nan 4.420 nan 0.000 0.274 253 P C -0.748 176.557 177.300 0.009 0.000 1.237 253 P CA -0.285 62.832 63.100 0.029 0.000 0.793 253 P CB 0.244 31.970 31.700 0.043 0.000 0.977 254 N N -1.283 117.445 118.700 0.047 0.000 2.688 254 N HA -0.121 4.591 4.740 -0.047 0.000 0.258 254 N C -2.077 173.421 175.510 -0.020 0.000 1.016 254 N CA 0.434 53.520 53.050 0.061 0.000 0.747 254 N CB -1.568 36.936 38.487 0.029 0.000 0.895 254 N HN 0.428 nan 8.380 nan 0.000 0.543 255 P HA 0.197 nan 4.420 nan 0.000 0.278 255 P C -0.237 176.888 177.300 -0.293 0.000 1.238 255 P CA 0.035 62.934 63.100 -0.335 0.000 0.794 255 P CB 0.997 32.342 31.700 -0.592 0.000 0.955 256 T N -0.640 113.697 114.554 -0.362 0.000 2.892 256 T HA 0.515 4.837 4.350 -0.047 0.000 0.311 256 T C -0.543 174.047 174.700 -0.182 0.000 1.033 256 T CA -0.567 61.453 62.100 -0.132 0.000 0.991 256 T CB -0.296 68.575 68.868 0.004 0.000 0.981 256 T HN 0.053 nan 8.240 nan 0.000 0.457 257 F N 5.355 125.349 119.950 0.073 0.000 2.404 257 F HA 0.449 4.948 4.527 -0.047 0.000 0.358 257 F C -1.809 174.063 175.800 0.119 0.000 1.120 257 F CA -2.296 55.767 58.000 0.105 0.000 1.144 257 F CB 1.315 40.389 39.000 0.123 0.000 1.133 257 F HN 0.367 nan 8.300 nan 0.000 0.495 258 P HA 0.082 nan 4.420 nan 0.000 0.281 258 P C -1.033 175.610 177.300 -1.095 0.000 1.264 258 P CA -0.717 61.758 63.100 -1.042 0.000 0.824 258 P CB 1.099 31.829 31.700 -1.616 0.000 1.092 259 N N 0.909 118.796 118.700 -1.356 0.000 2.663 259 N HA 0.123 4.834 4.740 -0.047 0.000 0.250 259 N C 0.597 175.650 175.510 -0.762 0.000 1.129 259 N CA -0.363 51.900 53.050 -1.311 0.000 0.995 259 N CB -0.410 37.251 38.487 -1.378 0.000 1.324 259 N HN 0.205 nan 8.380 nan 0.000 0.512 260 F N 1.840 121.454 119.950 -0.560 0.000 2.146 260 F HA 0.031 4.535 4.527 -0.038 0.000 0.298 260 F C 0.226 175.497 175.800 -0.882 0.000 1.096 260 F CA 0.759 58.281 58.000 -0.795 0.000 1.275 260 F CB 0.064 38.318 39.000 -1.244 0.000 1.008 260 F HN 0.291 nan 8.300 nan 0.000 0.480 261 F N 0.047 120.114 119.950 0.195 0.000 2.507 261 F HA 0.358 4.861 4.527 -0.041 0.000 0.325 261 F C -1.579 174.280 175.800 0.099 0.000 1.116 261 F CA -3.173 54.915 58.000 0.147 0.000 0.930 261 F CB 0.734 39.837 39.000 0.171 0.000 1.146 261 F HN -0.353 nan 8.300 nan 0.000 0.447 262 P HA -0.165 nan 4.420 nan 0.000 0.218 262 P C 0.678 178.075 177.300 0.162 0.000 1.149 262 P CA 1.411 64.600 63.100 0.148 0.000 0.817 262 P CB 0.115 31.881 31.700 0.109 0.000 0.785 263 N N 0.121 118.940 118.700 0.199 0.000 2.434 263 N HA -0.038 4.673 4.740 -0.047 0.000 0.196 263 N C 0.795 176.445 175.510 0.232 0.000 1.183 263 N CA 0.623 53.773 53.050 0.166 0.000 0.849 263 N CB -0.778 37.784 38.487 0.125 0.000 0.992 263 N HN 0.171 nan 8.380 nan 0.000 0.460 264 S N -3.513 112.364 115.700 0.295 0.000 2.820 264 S HA 0.467 4.909 4.470 -0.047 0.000 0.265 264 S C 1.461 176.282 174.600 0.367 0.000 1.043 264 S CA -0.011 58.431 58.200 0.404 0.000 1.245 264 S CB -0.189 63.275 63.200 0.440 0.000 1.187 264 S HN 0.275 nan 8.310 nan 0.000 0.673 265 A N 3.793 126.758 122.820 0.242 0.000 1.940 265 A HA -0.155 4.137 4.320 -0.047 0.000 0.219 265 A C 2.313 180.007 177.584 0.184 0.000 1.176 265 A CA 1.702 53.856 52.037 0.194 0.000 0.631 265 A CB -0.828 18.230 19.000 0.096 0.000 0.814 265 A HN 0.779 nan 8.150 nan 0.000 0.446 266 R N -1.860 118.667 120.500 0.045 0.000 2.115 266 R HA -0.151 4.160 4.340 -0.047 0.000 0.230 266 R C 1.862 178.096 176.300 -0.109 0.000 1.111 266 R CA 1.472 57.503 56.100 -0.116 0.000 0.976 266 R CB -0.614 29.492 30.300 -0.322 0.000 0.870 266 R HN 0.648 nan 8.270 nan 0.000 0.445 267 W N 0.220 121.677 121.300 0.261 0.000 2.518 267 W HA 0.065 4.696 4.660 -0.048 0.000 0.273 267 W C 1.936 178.599 176.519 0.242 0.000 1.247 267 W CA -0.236 57.314 57.345 0.342 0.000 1.288 267 W CB -0.190 29.534 29.460 0.441 0.000 1.107 267 W HN 0.009 nan 8.180 nan 0.000 0.586 268 F N 1.770 121.871 119.950 0.251 0.000 2.146 268 F HA -0.169 4.329 4.527 -0.049 0.000 0.298 268 F C 2.081 177.912 175.800 0.052 0.000 1.096 268 F CA 1.940 59.994 58.000 0.089 0.000 1.275 268 F CB -0.357 38.704 39.000 0.102 0.000 1.008 268 F HN -0.174 nan 8.300 nan 0.000 0.480 269 E N -0.218 120.126 120.200 0.240 0.000 2.118 269 E HA -0.211 4.111 4.350 -0.047 0.000 0.195 269 E C 2.238 178.855 176.600 0.027 0.000 0.992 269 E CA 0.845 57.318 56.400 0.122 0.000 0.804 269 E CB -0.042 29.723 29.700 0.108 0.000 0.741 269 E HN 0.183 nan 8.360 nan 0.000 0.458 270 R N 0.294 120.856 120.500 0.102 0.000 2.081 270 R HA -0.092 4.220 4.340 -0.047 0.000 0.235 270 R C 2.355 178.706 176.300 0.085 0.000 1.131 270 R CA 0.900 57.100 56.100 0.167 0.000 0.960 270 R CB -0.754 29.805 30.300 0.431 0.000 0.856 270 R HN 0.281 nan 8.270 nan 0.000 0.436 271 L N 0.913 122.069 121.223 -0.112 0.000 2.131 271 L HA -0.201 4.111 4.340 -0.047 0.000 0.210 271 L C 2.549 179.176 176.870 -0.405 0.000 1.092 271 L CA 1.329 55.881 54.840 -0.480 0.000 0.759 271 L CB -0.353 40.912 42.059 -1.322 0.000 0.903 271 L HN 0.242 nan 8.230 nan 0.000 0.435 272 Q N -0.378 119.233 119.800 -0.315 0.000 2.046 272 Q HA -0.170 4.141 4.340 -0.047 0.000 0.200 272 Q C 2.497 178.529 176.000 0.054 0.000 0.975 272 Q CA 1.494 57.263 55.803 -0.057 0.000 0.836 272 Q CB -0.279 28.459 28.738 -0.001 0.000 0.896 272 Q HN 0.555 nan 8.270 nan 0.000 0.428 273 A N 1.228 124.067 122.820 0.031 0.000 1.908 273 A HA -0.195 4.096 4.320 -0.047 0.000 0.218 273 A C 2.080 179.734 177.584 0.116 0.000 1.181 273 A CA 1.287 53.364 52.037 0.067 0.000 0.627 273 A CB -0.721 18.302 19.000 0.039 0.000 0.818 273 A HN 0.297 nan 8.150 nan 0.000 0.445 274 I N -0.698 119.924 120.570 0.088 0.000 2.179 274 I HA -0.273 3.869 4.170 -0.047 0.000 0.242 274 I C 2.604 178.788 176.117 0.111 0.000 1.088 274 I CA 1.875 63.234 61.300 0.098 0.000 1.357 274 I CB -0.427 37.632 38.000 0.098 0.000 1.051 274 I HN 0.574 nan 8.210 nan 0.000 0.409 275 E N 0.578 120.853 120.200 0.125 0.000 2.085 275 E HA -0.343 3.978 4.350 -0.047 0.000 0.194 275 E C 2.170 178.842 176.600 0.121 0.000 0.994 275 E CA 1.762 58.246 56.400 0.140 0.000 0.801 275 E CB -0.153 29.704 29.700 0.262 0.000 0.743 275 E HN 0.558 nan 8.360 nan 0.000 0.453 276 H N -0.170 118.947 119.070 0.078 0.000 2.353 276 H HA -0.117 4.410 4.556 -0.049 0.000 0.300 276 H C 2.031 177.422 175.328 0.105 0.000 1.090 276 H CA 2.060 58.156 56.048 0.079 0.000 1.327 276 H CB 0.113 29.909 29.762 0.056 0.000 1.383 276 H HN 0.139 nan 8.280 nan 0.000 0.508 277 E N 0.207 120.521 120.200 0.190 0.000 2.072 277 E HA -0.062 4.260 4.350 -0.047 0.000 0.190 277 E C 2.244 178.878 176.600 0.057 0.000 0.982 277 E CA 0.886 57.362 56.400 0.127 0.000 0.803 277 E CB -0.267 29.509 29.700 0.127 0.000 0.755 277 E HN 0.560 nan 8.360 nan 0.000 0.453 278 L N 0.316 121.569 121.223 0.051 0.000 2.131 278 L HA -0.194 4.118 4.340 -0.047 0.000 0.210 278 L C 2.699 179.556 176.870 -0.021 0.000 1.092 278 L CA 1.485 56.334 54.840 0.015 0.000 0.759 278 L CB -0.613 41.455 42.059 0.015 0.000 0.903 278 L HN 0.377 nan 8.230 nan 0.000 0.435 279 H N 0.390 119.385 119.070 -0.124 0.000 2.326 279 H HA -0.130 4.399 4.556 -0.044 0.000 0.301 279 H C 1.958 177.226 175.328 -0.100 0.000 1.081 279 H CA 1.377 57.344 56.048 -0.136 0.000 1.334 279 H CB 0.347 30.028 29.762 -0.134 0.000 1.385 279 H HN 0.247 nan 8.280 nan 0.000 0.504 280 E N 0.929 121.131 120.200 0.004 0.000 2.153 280 E HA -0.097 4.224 4.350 -0.047 0.000 0.194 280 E C 2.384 178.951 176.600 -0.056 0.000 0.988 280 E CA 0.413 56.797 56.400 -0.027 0.000 0.811 280 E CB -0.122 29.568 29.700 -0.016 0.000 0.746 280 E HN 0.529 nan 8.360 nan 0.000 0.466 281 L N -0.135 121.060 121.223 -0.046 0.000 2.599 281 L HA 0.102 4.413 4.340 -0.047 0.000 0.230 281 L C 1.080 177.911 176.870 -0.065 0.000 1.141 281 L CA 0.320 55.138 54.840 -0.037 0.000 0.877 281 L CB -0.390 41.662 42.059 -0.012 0.000 1.009 281 L HN 0.150 nan 8.230 nan 0.000 0.447 282 G N 0.784 109.509 108.800 -0.126 0.000 2.273 282 G HA2 -0.285 3.646 3.960 -0.047 0.000 0.280 282 G HA3 -0.285 3.646 3.960 -0.047 0.000 0.280 282 G C 0.548 175.395 174.900 -0.089 0.000 1.047 282 G CA 0.188 45.205 45.100 -0.138 0.000 0.869 282 G HN 0.403 nan 8.290 nan 0.000 0.502 283 L N -1.161 120.015 121.223 -0.079 0.000 2.640 283 L HA 0.414 4.726 4.340 -0.047 0.000 0.230 283 L C 1.187 178.038 176.870 -0.031 0.000 1.123 283 L CA 0.023 54.840 54.840 -0.038 0.000 0.900 283 L CB 0.028 42.078 42.059 -0.016 0.000 1.146 283 L HN 0.229 nan 8.230 nan 0.000 0.484 284 L N -0.176 121.009 121.223 -0.063 0.000 2.322 284 L HA 0.488 4.800 4.340 -0.047 0.000 0.269 284 L C -0.324 176.560 176.870 0.023 0.000 1.012 284 L CA -0.835 53.986 54.840 -0.031 0.000 0.815 284 L CB 1.801 43.768 42.059 -0.153 0.000 1.295 284 L HN -0.179 nan 8.230 nan 0.000 0.438 285 K N 0.673 121.125 120.400 0.087 0.000 2.221 285 K HA 0.253 4.545 4.320 -0.047 0.000 0.258 285 K C -0.922 175.770 176.600 0.153 0.000 0.944 285 K CA -0.270 56.074 56.287 0.094 0.000 0.823 285 K CB 0.910 33.456 32.500 0.077 0.000 1.113 285 K HN 0.479 nan 8.250 nan 0.000 0.431 286 D N 2.937 123.408 120.400 0.118 0.000 2.802 286 D HA -0.264 4.348 4.640 -0.047 0.000 0.229 286 D C -1.054 175.360 176.300 0.190 0.000 1.203 286 D CA 1.105 55.178 54.000 0.122 0.000 0.712 286 D CB -0.911 39.950 40.800 0.101 0.000 0.973 286 D HN 0.581 nan 8.370 nan 0.000 0.407 287 H N -0.424 118.697 119.070 0.086 0.000 2.771 287 H HA 0.506 5.034 4.556 -0.045 0.000 0.361 287 H C -0.864 174.565 175.328 0.168 0.000 1.108 287 H CA -0.279 55.830 56.048 0.102 0.000 1.201 287 H CB 1.822 31.662 29.762 0.129 0.000 1.681 287 H HN 0.139 nan 8.280 nan 0.000 0.534 288 S N 4.281 119.771 115.700 -0.350 0.000 2.570 288 S HA 0.339 4.781 4.470 -0.047 0.000 0.286 288 S C 1.040 175.335 174.600 -0.509 0.000 1.099 288 S CA -0.928 57.161 58.200 -0.185 0.000 0.913 288 S CB 1.594 64.729 63.200 -0.109 0.000 1.085 288 S HN 0.594 nan 8.310 nan 0.000 0.480 289 L N 0.885 121.844 121.223 -0.440 0.000 2.141 289 L HA -0.025 4.287 4.340 -0.047 0.000 0.209 289 L C 2.534 179.277 176.870 -0.212 0.000 1.094 289 L CA 1.033 55.657 54.840 -0.360 0.000 0.763 289 L CB -0.457 41.436 42.059 -0.277 0.000 0.908 289 L HN 0.725 nan 8.230 nan 0.000 0.437 290 E N 0.457 120.557 120.200 -0.165 0.000 2.110 290 E HA -0.139 4.182 4.350 -0.047 0.000 0.193 290 E C 1.792 178.309 176.600 -0.138 0.000 0.988 290 E CA 1.331 57.663 56.400 -0.114 0.000 0.804 290 E CB -0.192 29.458 29.700 -0.083 0.000 0.745 290 E HN 0.445 nan 8.360 nan 0.000 0.458 291 G N 2.107 110.783 108.800 -0.207 0.000 3.591 291 G HA2 0.039 3.971 3.960 -0.047 0.000 0.282 291 G HA3 0.039 3.971 3.960 -0.047 0.000 0.282 291 G C 0.364 175.068 174.900 -0.328 0.000 1.238 291 G CA -0.531 44.444 45.100 -0.208 0.000 0.993 291 G HN 0.087 nan 8.290 nan 0.000 0.542 292 R N -1.194 119.120 120.500 -0.309 0.000 2.811 292 R HA 0.088 4.400 4.340 -0.047 0.000 0.265 292 R C 0.099 176.318 176.300 -0.135 0.000 1.026 292 R CA -0.030 55.886 56.100 -0.307 0.000 1.142 292 R CB 0.436 30.689 30.300 -0.078 0.000 1.027 292 R HN 0.140 nan 8.270 nan 0.000 0.465 293 Y N 0.164 120.501 120.300 0.062 0.000 2.347 293 Y HA 0.160 4.680 4.550 -0.049 0.000 0.294 293 Y C 0.467 176.280 175.900 -0.145 0.000 1.117 293 Y CA -0.045 58.001 58.100 -0.090 0.000 1.184 293 Y CB 0.010 38.365 38.460 -0.174 0.000 1.047 293 Y HN 0.345 nan 8.280 nan 0.000 0.546 294 F N 2.256 122.436 119.950 0.382 0.000 2.303 294 F HA 0.373 4.871 4.527 -0.048 0.000 0.368 294 F C 0.108 176.121 175.800 0.355 0.000 1.105 294 F CA -1.182 56.991 58.000 0.289 0.000 1.153 294 F CB 0.193 39.085 39.000 -0.181 0.000 1.362 294 F HN -0.087 nan 8.300 nan 0.000 0.511 295 Q N 1.353 121.539 119.800 0.643 0.000 2.226 295 Q HA 0.313 4.624 4.340 -0.047 0.000 0.256 295 Q C -0.434 175.929 176.000 0.606 0.000 0.962 295 Q CA -1.128 54.985 55.803 0.516 0.000 0.887 295 Q CB 1.283 30.225 28.738 0.339 0.000 1.282 295 Q HN 0.423 nan 8.270 nan 0.000 0.449 296 N N 2.319 121.257 118.700 0.397 0.000 2.605 296 N HA 0.121 4.833 4.740 -0.047 0.000 0.282 296 N C -1.359 174.325 175.510 0.289 0.000 1.206 296 N CA 0.136 53.360 53.050 0.289 0.000 1.074 296 N CB -0.515 38.080 38.487 0.180 0.000 1.434 296 N HN 0.423 nan 8.380 nan 0.000 0.506 297 Y N -1.808 118.456 120.300 -0.061 0.000 2.457 297 Y HA 0.460 4.995 4.550 -0.025 0.000 0.322 297 Y C -0.488 175.280 175.900 -0.220 0.000 1.218 297 Y CA -1.805 56.227 58.100 -0.112 0.000 1.116 297 Y CB 0.004 38.420 38.460 -0.074 0.000 1.335 297 Y HN 0.172 nan 8.280 nan 0.000 0.452 298 S N 2.356 117.903 115.700 -0.255 0.000 2.652 298 S HA 0.699 5.141 4.470 -0.047 0.000 0.267 298 S C -1.287 173.113 174.600 -0.334 0.000 1.201 298 S CA -0.256 57.724 58.200 -0.366 0.000 0.996 298 S CB 1.620 64.706 63.200 -0.189 0.000 1.054 298 S HN 1.262 nan 8.310 nan 0.000 0.561 299 Y N -0.514 119.523 120.300 -0.439 0.000 2.287 299 Y HA 0.506 5.026 4.550 -0.049 0.000 0.325 299 Y C 0.629 176.445 175.900 -0.140 0.000 1.139 299 Y CA -0.476 57.434 58.100 -0.317 0.000 1.167 299 Y CB 0.702 38.845 38.460 -0.527 0.000 1.158 299 Y HN 0.778 nan 8.280 nan 0.000 0.434 300 G N 3.515 112.179 108.800 -0.227 0.000 2.511 300 G HA2 -0.049 3.883 3.960 -0.047 0.000 0.216 300 G HA3 -0.049 3.883 3.960 -0.047 0.000 0.216 300 G C 0.974 175.857 174.900 -0.028 0.000 1.218 300 G CA 0.430 45.461 45.100 -0.115 0.000 0.788 300 G HN 1.017 nan 8.290 nan 0.000 0.560 301 G N -1.017 107.651 108.800 -0.219 0.000 2.939 301 G HA2 0.282 4.213 3.960 -0.047 0.000 0.257 301 G HA3 0.282 4.213 3.960 -0.047 0.000 0.257 301 G C -0.483 174.609 174.900 0.321 0.000 1.259 301 G CA 0.171 45.274 45.100 0.005 0.000 0.928 301 G HN 0.550 nan 8.290 nan 0.000 0.615 302 V N 0.582 120.636 119.914 0.235 0.000 2.459 302 V HA 0.409 4.501 4.120 -0.047 0.000 0.295 302 V C 0.234 176.434 176.094 0.177 0.000 1.029 302 V CA -0.460 61.975 62.300 0.225 0.000 0.874 302 V CB 1.603 33.499 31.823 0.121 0.000 0.985 302 V HN 0.519 nan 8.190 nan 0.000 0.438 303 I N 4.064 124.743 120.570 0.182 0.000 2.355 303 I HA 0.311 4.452 4.170 -0.047 0.000 0.288 303 I C -0.108 176.119 176.117 0.184 0.000 0.999 303 I CA -0.695 60.686 61.300 0.135 0.000 1.163 303 I CB 1.683 39.727 38.000 0.073 0.000 1.316 303 I HN 0.531 nan 8.210 nan 0.000 0.454 304 Q N 5.321 125.131 119.800 0.016 0.000 2.271 304 Q HA 0.184 4.496 4.340 -0.047 0.000 0.273 304 Q C -0.737 175.347 176.000 0.140 0.000 1.051 304 Q CA 0.770 56.561 55.803 -0.021 0.000 0.901 304 Q CB 1.111 29.651 28.738 -0.330 0.000 1.174 304 Q HN 0.518 nan 8.270 nan 0.000 0.385 305 D N 0.359 120.844 120.400 0.141 0.000 2.738 305 D HA 0.073 4.685 4.640 -0.047 0.000 0.308 305 D C -0.304 176.026 176.300 0.049 0.000 1.311 305 D CA -0.481 53.633 54.000 0.191 0.000 0.799 305 D CB 0.979 42.007 40.800 0.380 0.000 1.332 305 D HN 0.183 nan 8.370 nan 0.000 0.441 306 D N -0.575 119.837 120.400 0.020 0.000 2.311 306 D HA -0.167 4.444 4.640 -0.047 0.000 0.212 306 D C 1.596 177.835 176.300 -0.101 0.000 0.972 306 D CA 0.968 54.850 54.000 -0.197 0.000 0.887 306 D CB -0.094 40.465 40.800 -0.403 0.000 0.915 306 D HN 0.459 nan 8.370 nan 0.000 0.497 307 H N -0.006 118.964 119.070 -0.167 0.000 2.502 307 H HA -0.013 4.515 4.556 -0.047 0.000 0.283 307 H C 2.069 177.384 175.328 -0.021 0.000 1.015 307 H CA 0.064 56.051 56.048 -0.102 0.000 1.298 307 H CB -0.326 29.242 29.762 -0.322 0.000 1.411 307 H HN 0.030 nan 8.280 nan 0.000 0.556 308 I N 2.332 122.442 120.570 -0.767 0.000 2.087 308 I HA -0.188 3.953 4.170 -0.047 0.000 0.240 308 I C -0.396 175.557 176.117 -0.273 0.000 1.054 308 I CA 1.179 62.159 61.300 -0.533 0.000 1.311 308 I CB -2.245 35.529 38.000 -0.377 0.000 1.024 308 I HN 0.263 nan 8.210 nan 0.000 0.402 309 P HA -0.159 nan 4.420 nan 0.000 0.219 309 P C 1.840 178.885 177.300 -0.424 0.000 1.146 309 P CA 1.557 64.444 63.100 -0.355 0.000 0.808 309 P CB -0.114 31.302 31.700 -0.473 0.000 0.779 310 F N -1.479 118.373 119.950 -0.164 0.000 2.179 310 F HA 0.011 4.509 4.527 -0.048 0.000 0.292 310 F C 2.240 177.965 175.800 -0.126 0.000 1.089 310 F CA 0.534 58.467 58.000 -0.113 0.000 1.295 310 F CB -1.350 37.609 39.000 -0.069 0.000 1.041 310 F HN -0.209 nan 8.300 nan 0.000 0.487 311 L N 0.794 122.020 121.223 0.005 0.000 2.042 311 L HA -0.166 4.146 4.340 -0.047 0.000 0.210 311 L C 2.177 178.986 176.870 -0.102 0.000 1.076 311 L CA 1.833 56.607 54.840 -0.110 0.000 0.749 311 L CB -0.477 41.446 42.059 -0.226 0.000 0.893 311 L HN 0.005 nan 8.230 nan 0.000 0.432 312 R N -0.553 119.879 120.500 -0.114 0.000 2.339 312 R HA 0.012 4.324 4.340 -0.047 0.000 0.199 312 R C 1.082 177.333 176.300 -0.082 0.000 1.018 312 R CA 0.389 56.433 56.100 -0.093 0.000 1.036 312 R CB -0.175 30.064 30.300 -0.103 0.000 0.899 312 R HN 0.429 nan 8.270 nan 0.000 0.473 313 R N -0.639 119.814 120.500 -0.078 0.000 2.577 313 R HA 0.132 4.444 4.340 -0.047 0.000 0.344 313 R C 0.515 176.808 176.300 -0.012 0.000 1.037 313 R CA 0.389 56.453 56.100 -0.061 0.000 1.102 313 R CB 1.346 31.582 30.300 -0.106 0.000 1.313 313 R HN 0.305 nan 8.270 nan 0.000 0.561 314 G N 0.849 109.643 108.800 -0.011 0.000 2.157 314 G HA2 -0.248 3.684 3.960 -0.047 0.000 0.248 314 G HA3 -0.248 3.684 3.960 -0.047 0.000 0.248 314 G C 0.171 175.089 174.900 0.030 0.000 0.979 314 G CA -0.040 45.067 45.100 0.010 0.000 0.650 314 G HN 0.125 nan 8.290 nan 0.000 0.529 315 V N 1.883 121.824 119.914 0.044 0.000 2.530 315 V HA 0.409 4.500 4.120 -0.047 0.000 0.282 315 V C -1.498 174.605 176.094 0.014 0.000 1.048 315 V CA -1.237 61.103 62.300 0.067 0.000 0.997 315 V CB 1.354 33.265 31.823 0.146 0.000 0.987 315 V HN 0.124 nan 8.190 nan 0.000 0.477 316 P HA 0.268 nan 4.420 nan 0.000 0.276 316 P C -0.902 176.410 177.300 0.019 0.000 1.235 316 P CA 0.034 63.158 63.100 0.040 0.000 0.772 316 P CB 0.757 32.528 31.700 0.118 0.000 0.871 317 V N 4.852 124.756 119.914 -0.016 0.000 2.604 317 V HA 0.365 4.457 4.120 -0.047 0.000 0.305 317 V C -0.386 175.858 176.094 0.251 0.000 1.043 317 V CA -0.648 61.668 62.300 0.027 0.000 0.888 317 V CB 2.052 33.811 31.823 -0.107 0.000 0.995 317 V HN 0.303 nan 8.190 nan 0.000 0.429 318 L N 4.338 125.684 121.223 0.205 0.000 2.337 318 L HA 0.461 4.772 4.340 -0.047 0.000 0.269 318 L C -0.245 176.769 176.870 0.239 0.000 1.018 318 L CA -0.038 54.963 54.840 0.268 0.000 0.876 318 L CB 0.544 42.679 42.059 0.128 0.000 1.236 318 L HN 0.749 nan 8.230 nan 0.000 0.436 319 H N 5.812 124.994 119.070 0.188 0.000 2.911 319 H HA 0.309 4.838 4.556 -0.046 0.000 0.273 319 H C -0.510 174.902 175.328 0.140 0.000 1.157 319 H CA -0.610 55.434 56.048 -0.006 0.000 1.402 319 H CB 0.645 30.163 29.762 -0.406 0.000 1.463 319 H HN 0.552 nan 8.280 nan 0.000 0.475 320 L N 8.341 129.692 121.223 0.213 0.000 2.399 320 L HA 0.257 4.568 4.340 -0.047 0.000 0.257 320 L C -0.260 176.759 176.870 0.250 0.000 1.236 320 L CA 0.068 54.975 54.840 0.111 0.000 1.144 320 L CB -0.274 41.697 42.059 -0.146 0.000 1.379 320 L HN 0.569 nan 8.230 nan 0.000 0.414 321 I N 3.532 124.250 120.570 0.247 0.000 2.545 321 I HA 0.576 4.718 4.170 -0.047 0.000 0.292 321 I C -2.373 173.868 176.117 0.208 0.000 1.040 321 I CA -2.177 59.183 61.300 0.100 0.000 1.068 321 I CB 3.333 41.076 38.000 -0.428 0.000 1.251 321 I HN 0.121 nan 8.210 nan 0.000 0.424 322 P HA 0.178 nan 4.420 nan 0.000 0.281 322 P C -1.307 175.995 177.300 0.004 0.000 1.249 322 P CA -0.421 62.498 63.100 -0.303 0.000 0.810 322 P CB 1.610 33.004 31.700 -0.510 0.000 1.008 323 S N 2.230 117.901 115.700 -0.048 0.000 2.779 323 S HA 0.478 4.920 4.470 -0.047 0.000 0.293 323 S C -2.546 172.052 174.600 -0.004 0.000 1.150 323 S CA -1.644 56.546 58.200 -0.016 0.000 1.057 323 S CB 0.656 63.822 63.200 -0.056 0.000 1.021 323 S HN 0.286 nan 8.310 nan 0.000 0.485 324 P HA 0.265 nan 4.420 nan 0.000 0.273 324 P C -0.354 176.958 177.300 0.019 0.000 1.250 324 P CA -0.431 62.605 63.100 -0.105 0.000 0.793 324 P CB 0.304 31.941 31.700 -0.106 0.000 1.011 325 F N -0.451 119.374 119.950 -0.209 0.000 2.440 325 F HA 0.281 4.782 4.527 -0.044 0.000 0.323 325 F C -1.384 174.360 175.800 -0.093 0.000 1.192 325 F CA -2.379 55.489 58.000 -0.220 0.000 1.252 325 F CB -1.936 36.769 39.000 -0.491 0.000 1.214 325 F HN 0.160 nan 8.300 nan 0.000 0.578 326 P HA 0.044 nan 4.420 nan 0.000 0.266 326 P C 0.497 177.919 177.300 0.203 0.000 1.195 326 P CA 0.213 63.404 63.100 0.151 0.000 0.768 326 P CB 0.481 32.274 31.700 0.155 0.000 0.838 327 E N 1.185 121.469 120.200 0.141 0.000 2.130 327 E HA -0.169 4.152 4.350 -0.047 0.000 0.196 327 E C 1.422 178.140 176.600 0.196 0.000 0.998 327 E CA 1.423 57.909 56.400 0.144 0.000 0.806 327 E CB -0.221 29.535 29.700 0.093 0.000 0.738 327 E HN 0.381 nan 8.360 nan 0.000 0.459 328 V N -1.600 118.430 119.914 0.194 0.000 3.510 328 V HA -0.026 4.065 4.120 -0.047 0.000 0.270 328 V C 0.482 176.750 176.094 0.290 0.000 1.201 328 V CA -0.280 62.139 62.300 0.198 0.000 1.166 328 V CB -1.384 30.527 31.823 0.148 0.000 0.825 328 V HN 0.259 nan 8.190 nan 0.000 0.484 329 W N 2.900 124.286 121.300 0.144 0.000 2.513 329 W HA 0.064 4.699 4.660 -0.041 0.000 0.339 329 W C 1.025 177.700 176.519 0.260 0.000 1.257 329 W CA 1.122 58.566 57.345 0.165 0.000 1.280 329 W CB -1.006 28.522 29.460 0.113 0.000 1.214 329 W HN 0.618 nan 8.180 nan 0.000 0.567 330 H N 2.685 121.536 119.070 -0.365 0.000 2.713 330 H HA -0.214 4.315 4.556 -0.045 0.000 0.311 330 H C -0.088 175.030 175.328 -0.349 0.000 1.175 330 H CA 0.777 56.506 56.048 -0.531 0.000 1.143 330 H CB -1.271 27.827 29.762 -1.106 0.000 1.434 330 H HN 0.352 nan 8.280 nan 0.000 0.418 331 T N 0.187 114.779 114.554 0.063 0.000 2.907 331 T HA 0.206 4.528 4.350 -0.047 0.000 0.292 331 T C 1.291 176.056 174.700 0.109 0.000 1.043 331 T CA -0.904 61.176 62.100 -0.034 0.000 1.003 331 T CB 1.525 70.423 68.868 0.049 0.000 1.084 331 T HN 0.113 nan 8.240 nan 0.000 0.483 332 M N 1.131 120.715 119.600 -0.027 0.000 2.460 332 M HA -0.013 4.439 4.480 -0.047 0.000 0.263 332 M C 0.834 177.171 176.300 0.063 0.000 1.071 332 M CA 1.165 56.504 55.300 0.065 0.000 1.096 332 M CB -0.610 32.008 32.600 0.030 0.000 1.408 332 M HN 0.514 nan 8.290 nan 0.000 0.463 333 D N 0.134 120.570 120.400 0.060 0.000 2.349 333 D HA -0.051 4.560 4.640 -0.047 0.000 0.224 333 D C 0.272 176.606 176.300 0.056 0.000 1.029 333 D CA 0.413 54.447 54.000 0.057 0.000 0.879 333 D CB -0.093 40.743 40.800 0.061 0.000 0.906 333 D HN 0.259 nan 8.370 nan 0.000 0.528 334 D N 1.680 122.117 120.400 0.062 0.000 2.608 334 D HA 0.002 4.614 4.640 -0.047 0.000 0.224 334 D C -0.138 176.116 176.300 -0.075 0.000 1.123 334 D CA -0.248 53.771 54.000 0.030 0.000 1.030 334 D CB -0.558 40.291 40.800 0.083 0.000 1.093 334 D HN 0.097 nan 8.370 nan 0.000 0.497 335 N N -0.444 118.240 118.700 -0.028 0.000 2.890 335 N HA 0.165 4.877 4.740 -0.047 0.000 0.317 335 N C 0.902 176.415 175.510 0.005 0.000 1.355 335 N CA -0.794 52.232 53.050 -0.040 0.000 0.803 335 N CB 0.508 38.985 38.487 -0.016 0.000 1.465 335 N HN 0.012 nan 8.380 nan 0.000 0.591 336 E N -0.359 119.853 120.200 0.020 0.000 2.085 336 E HA -0.296 4.025 4.350 -0.047 0.000 0.194 336 E C 1.199 177.903 176.600 0.174 0.000 0.994 336 E CA 1.278 57.739 56.400 0.101 0.000 0.801 336 E CB -0.035 29.741 29.700 0.126 0.000 0.743 336 E HN 0.747 nan 8.360 nan 0.000 0.453 337 E N 0.230 120.499 120.200 0.115 0.000 2.160 337 E HA -0.215 4.106 4.350 -0.047 0.000 0.195 337 E C 0.925 177.584 176.600 0.098 0.000 0.991 337 E CA 1.451 57.911 56.400 0.101 0.000 0.810 337 E CB -0.094 29.645 29.700 0.065 0.000 0.742 337 E HN 0.316 nan 8.360 nan 0.000 0.466 338 N N -0.201 118.555 118.700 0.092 0.000 2.314 338 N HA 0.157 4.868 4.740 -0.047 0.000 0.200 338 N C -0.569 175.006 175.510 0.107 0.000 1.135 338 N CA -0.383 52.719 53.050 0.087 0.000 0.835 338 N CB 0.422 38.953 38.487 0.072 0.000 0.989 338 N HN 0.063 nan 8.380 nan 0.000 0.478 339 L N 0.257 121.575 121.223 0.158 0.000 2.395 339 L HA 0.194 4.506 4.340 -0.047 0.000 0.269 339 L C 0.175 177.176 176.870 0.218 0.000 1.133 339 L CA -0.350 54.613 54.840 0.204 0.000 0.812 339 L CB 0.701 42.941 42.059 0.301 0.000 1.125 339 L HN 0.091 nan 8.230 nan 0.000 0.452 340 D N 2.183 122.694 120.400 0.186 0.000 2.443 340 D HA 0.032 4.643 4.640 -0.047 0.000 0.221 340 D C 0.737 177.151 176.300 0.190 0.000 1.097 340 D CA -0.128 53.958 54.000 0.144 0.000 0.865 340 D CB 1.230 42.089 40.800 0.098 0.000 1.034 340 D HN 0.630 nan 8.370 nan 0.000 0.511 341 E N 2.136 122.424 120.200 0.147 0.000 2.038 341 E HA -0.241 4.081 4.350 -0.047 0.000 0.195 341 E C 1.510 178.189 176.600 0.132 0.000 1.000 341 E CA 1.733 58.207 56.400 0.123 0.000 0.803 341 E CB 0.252 29.823 29.700 -0.215 0.000 0.750 341 E HN 0.484 nan 8.360 nan 0.000 0.448 342 S N -0.560 115.194 115.700 0.090 0.000 2.402 342 S HA -0.117 4.324 4.470 -0.047 0.000 0.229 342 S C 2.068 176.765 174.600 0.163 0.000 1.021 342 S CA 1.493 59.760 58.200 0.113 0.000 0.974 342 S CB -0.547 62.713 63.200 0.100 0.000 0.800 342 S HN 0.215 nan 8.310 nan 0.000 0.484 343 T N 2.760 117.409 114.554 0.158 0.000 2.777 343 T HA 0.147 4.468 4.350 -0.047 0.000 0.266 343 T C 1.696 176.444 174.700 0.079 0.000 1.040 343 T CA 1.441 63.620 62.100 0.131 0.000 1.141 343 T CB -0.446 68.445 68.868 0.038 0.000 0.868 343 T HN 0.427 nan 8.240 nan 0.000 0.444 344 I N 1.090 121.732 120.570 0.121 0.000 2.252 344 I HA -0.128 4.014 4.170 -0.047 0.000 0.245 344 I C 2.479 178.679 176.117 0.139 0.000 1.102 344 I CA 1.158 62.533 61.300 0.125 0.000 1.385 344 I CB -0.341 37.772 38.000 0.188 0.000 1.064 344 I HN 0.159 nan 8.210 nan 0.000 0.414 345 D N 1.270 121.767 120.400 0.161 0.000 2.104 345 D HA -0.198 4.413 4.640 -0.047 0.000 0.194 345 D C 1.917 178.300 176.300 0.138 0.000 0.994 345 D CA 1.496 55.582 54.000 0.142 0.000 0.830 345 D CB -0.107 40.769 40.800 0.126 0.000 0.959 345 D HN 0.148 nan 8.370 nan 0.000 0.452 346 N N -0.057 118.744 118.700 0.169 0.000 2.104 346 N HA -0.121 4.591 4.740 -0.047 0.000 0.190 346 N C 2.046 177.684 175.510 0.213 0.000 1.024 346 N CA 0.628 53.801 53.050 0.205 0.000 0.853 346 N CB -0.426 38.274 38.487 0.355 0.000 1.008 346 N HN 0.321 nan 8.380 nan 0.000 0.424 347 L N 0.885 122.219 121.223 0.184 0.000 2.093 347 L HA -0.110 4.202 4.340 -0.047 0.000 0.208 347 L C 1.832 178.776 176.870 0.124 0.000 1.085 347 L CA 0.775 55.709 54.840 0.157 0.000 0.755 347 L CB -0.404 41.697 42.059 0.071 0.000 0.904 347 L HN 0.135 nan 8.230 nan 0.000 0.435 348 N N 0.526 119.291 118.700 0.108 0.000 2.104 348 N HA -0.177 4.535 4.740 -0.047 0.000 0.190 348 N C 1.759 177.328 175.510 0.099 0.000 1.024 348 N CA 1.297 54.403 53.050 0.093 0.000 0.853 348 N CB -0.119 38.424 38.487 0.093 0.000 1.008 348 N HN 0.372 nan 8.380 nan 0.000 0.424 349 K N 0.617 121.080 120.400 0.106 0.000 2.026 349 K HA 0.002 4.293 4.320 -0.047 0.000 0.208 349 K C 2.162 178.828 176.600 0.109 0.000 1.048 349 K CA 0.812 57.157 56.287 0.097 0.000 0.929 349 K CB -0.132 32.419 32.500 0.086 0.000 0.713 349 K HN 0.152 nan 8.250 nan 0.000 0.439 350 I N 0.929 121.579 120.570 0.133 0.000 2.179 350 I HA -0.283 3.859 4.170 -0.047 0.000 0.242 350 I C 2.385 178.580 176.117 0.130 0.000 1.088 350 I CA 0.807 62.193 61.300 0.144 0.000 1.357 350 I CB -0.212 37.922 38.000 0.224 0.000 1.051 350 I HN 0.112 nan 8.210 nan 0.000 0.409 351 L N 0.588 121.875 121.223 0.108 0.000 2.027 351 L HA -0.233 4.079 4.340 -0.047 0.000 0.206 351 L C 2.520 179.485 176.870 0.158 0.000 1.074 351 L CA 1.850 56.748 54.840 0.097 0.000 0.745 351 L CB -0.624 41.461 42.059 0.043 0.000 0.898 351 L HN 0.209 nan 8.230 nan 0.000 0.433 352 Q N -1.279 118.595 119.800 0.124 0.000 2.084 352 Q HA -0.190 4.122 4.340 -0.047 0.000 0.202 352 Q C 2.177 178.250 176.000 0.123 0.000 0.978 352 Q CA 1.970 57.843 55.803 0.116 0.000 0.844 352 Q CB -0.296 28.498 28.738 0.094 0.000 0.898 352 Q HN 0.451 nan 8.270 nan 0.000 0.426 353 V N 0.484 120.473 119.914 0.125 0.000 2.343 353 V HA -0.253 3.839 4.120 -0.047 0.000 0.247 353 V C 1.874 178.047 176.094 0.132 0.000 1.051 353 V CA 1.788 64.154 62.300 0.110 0.000 1.036 353 V CB -0.600 31.284 31.823 0.103 0.000 0.654 353 V HN 0.337 nan 8.190 nan 0.000 0.451 354 F N 0.665 120.639 119.950 0.040 0.000 2.095 354 F HA -0.207 4.293 4.527 -0.046 0.000 0.298 354 F C 2.212 178.057 175.800 0.074 0.000 1.104 354 F CA 1.999 60.029 58.000 0.050 0.000 1.232 354 F CB -0.287 38.709 39.000 -0.008 0.000 0.987 354 F HN -0.036 nan 8.300 nan 0.000 0.475 355 V N 0.778 120.798 119.914 0.178 0.000 2.295 355 V HA -0.311 3.780 4.120 -0.047 0.000 0.246 355 V C 2.491 178.613 176.094 0.047 0.000 1.049 355 V CA 2.023 64.377 62.300 0.089 0.000 1.024 355 V CB -0.789 31.112 31.823 0.130 0.000 0.648 355 V HN 0.381 nan 8.190 nan 0.000 0.447 356 L N -0.248 121.009 121.223 0.057 0.000 2.012 356 L HA -0.228 4.084 4.340 -0.047 0.000 0.210 356 L C 2.650 179.542 176.870 0.036 0.000 1.073 356 L CA 1.876 56.747 54.840 0.051 0.000 0.748 356 L CB -0.700 41.386 42.059 0.046 0.000 0.891 356 L HN 0.414 nan 8.230 nan 0.000 0.431 357 E N -0.974 119.221 120.200 -0.008 0.000 2.110 357 E HA -0.263 4.059 4.350 -0.047 0.000 0.193 357 E C 2.041 178.643 176.600 0.004 0.000 0.988 357 E CA 1.375 57.750 56.400 -0.042 0.000 0.804 357 E CB -0.184 29.482 29.700 -0.058 0.000 0.745 357 E HN 0.471 nan 8.360 nan 0.000 0.458 358 Y N 1.072 121.269 120.300 -0.172 0.000 2.200 358 Y HA -0.119 4.402 4.550 -0.048 0.000 0.290 358 Y C 1.930 177.945 175.900 0.191 0.000 1.137 358 Y CA 1.209 59.247 58.100 -0.105 0.000 1.163 358 Y CB 0.120 38.280 38.460 -0.500 0.000 0.988 358 Y HN -0.066 nan 8.280 nan 0.000 0.518 359 L N -0.814 120.570 121.223 0.269 0.000 2.599 359 L HA -0.057 4.255 4.340 -0.047 0.000 0.230 359 L C 0.014 177.035 176.870 0.251 0.000 1.141 359 L CA 0.536 55.495 54.840 0.198 0.000 0.877 359 L CB -0.553 41.568 42.059 0.104 0.000 1.009 359 L HN 0.345 nan 8.230 nan 0.000 0.447 360 H N -1.256 117.828 119.070 0.024 0.000 2.839 360 H HA -0.130 4.398 4.556 -0.048 0.000 0.298 360 H C -0.163 175.165 175.328 0.000 0.000 1.224 360 H CA 0.359 56.408 56.048 0.003 0.000 1.144 360 H CB -2.021 27.746 29.762 0.008 0.000 1.372 360 H HN 0.208 nan 8.280 nan 0.000 0.408 361 L N 0.000 121.280 121.223 0.094 0.000 2.949 361 L HA 0.000 4.312 4.340 -0.047 0.000 0.249 361 L CA 0.000 54.871 54.840 0.052 0.000 0.813 361 L CB 0.000 42.085 42.059 0.043 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502