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 2zep_1_A DATA FIRST_RESID 33 DATA SEQUENCE ASAWPEEKNY HQPAILNSSA LRQIAEGTSI SEMWQNDLQP LLIERYPGSP DATA SEQUENCE GSYAARQHIM QRIQRLQADW VLEIDTFLSQ TPYGYRSFSN IISTLNPTAK DATA SEQUENCE RHLVLACHYD SKYFSHWNNR VFVGATDSAV PCAMMLELAR ALDKKLLSLK DATA SEQUENCE XXXXXXPDLS LQLIFFDGEE AFLHWSPQDS LYGSRHLAAK MASTPHPPGA DATA SEQUENCE RGTSQLHGMD LLVLLDLIGA PNPTFPNFFP NSARWFERLQ AIEHELHELG DATA SEQUENCE LLKDHSLEGR YFQNYSYGGV IQDDHIPFLR RGVPVLLLIP 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 0.000 177.596 177.584 0.020 0.000 1.274 33 A CA 0.000 52.045 52.037 0.014 0.000 0.836 33 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 34 S N 1.392 117.130 115.700 0.064 0.000 2.563 34 S HA 0.385 4.827 4.470 -0.047 0.000 0.284 34 S C 1.182 175.789 174.600 0.011 0.000 1.331 34 S CA 0.570 58.831 58.200 0.102 0.000 1.047 34 S CB 0.616 63.974 63.200 0.264 0.000 0.859 34 S HN 2.020 nan 8.310 nan 0.000 0.514 35 A N 6.216 129.057 122.820 0.036 0.000 2.532 35 A HA 0.230 4.522 4.320 -0.047 0.000 0.273 35 A C 1.422 179.015 177.584 0.015 0.000 1.342 35 A CA -0.357 51.666 52.037 -0.023 0.000 0.929 35 A CB -0.637 18.380 19.000 0.028 0.000 1.051 35 A HN 1.014 nan 8.150 nan 0.000 0.521 36 W N -0.008 121.317 121.300 0.040 0.000 2.374 36 W HA -0.063 4.569 4.660 -0.047 0.000 0.288 36 W C -1.907 174.650 176.519 0.063 0.000 1.218 36 W CA 1.191 58.567 57.345 0.052 0.000 1.245 36 W CB -1.989 27.494 29.460 0.040 0.000 1.126 36 W HN 0.273 nan 8.180 nan 0.000 0.545 37 P HA -0.126 nan 4.420 nan 0.000 0.228 37 P C 0.959 178.179 177.300 -0.133 0.000 1.151 37 P CA 2.028 64.805 63.100 -0.538 0.000 0.770 37 P CB -0.265 30.944 31.700 -0.819 0.000 0.786 38 E N -0.725 119.445 120.200 -0.050 0.000 2.447 38 E HA -0.050 4.272 4.350 -0.047 0.000 0.195 38 E C 1.533 178.198 176.600 0.108 0.000 1.028 38 E CA 0.109 56.523 56.400 0.022 0.000 0.876 38 E CB -0.145 29.599 29.700 0.073 0.000 0.885 38 E HN 0.398 nan 8.360 nan 0.000 0.500 39 E N 1.621 121.941 120.200 0.199 0.000 2.130 39 E HA -0.258 4.064 4.350 -0.047 0.000 0.196 39 E C 1.923 178.657 176.600 0.222 0.000 0.998 39 E CA 1.480 58.040 56.400 0.266 0.000 0.806 39 E CB -0.133 29.727 29.700 0.268 0.000 0.738 39 E HN 0.265 nan 8.360 nan 0.000 0.459 40 K N 0.615 121.118 120.400 0.171 0.000 2.209 40 K HA -0.151 4.141 4.320 -0.047 0.000 0.204 40 K C 1.375 178.069 176.600 0.157 0.000 1.048 40 K CA 1.772 58.176 56.287 0.196 0.000 0.940 40 K CB -0.310 32.298 32.500 0.181 0.000 0.729 40 K HN 0.119 nan 8.250 nan 0.000 0.451 41 N N -0.334 118.322 118.700 -0.075 0.000 2.309 41 N HA -0.121 4.591 4.740 -0.047 0.000 0.182 41 N C 0.629 175.879 175.510 -0.432 0.000 1.018 41 N CA 1.014 53.864 53.050 -0.334 0.000 0.876 41 N CB -0.049 37.991 38.487 -0.745 0.000 0.972 41 N HN 0.263 nan 8.380 nan 0.000 0.434 42 Y N -0.716 119.681 120.300 0.162 0.000 2.444 42 Y HA 0.160 4.683 4.550 -0.046 0.000 0.249 42 Y C 0.595 176.578 175.900 0.138 0.000 1.134 42 Y CA -0.545 57.625 58.100 0.117 0.000 1.261 42 Y CB -0.474 38.035 38.460 0.082 0.000 1.143 42 Y HN 0.117 nan 8.280 nan 0.000 0.523 43 H N 2.692 121.882 119.070 0.200 0.000 3.034 43 H HA 0.032 4.559 4.556 -0.047 0.000 0.324 43 H C -0.367 175.072 175.328 0.185 0.000 1.015 43 H CA 0.697 56.834 56.048 0.148 0.000 1.429 43 H CB 0.690 30.490 29.762 0.064 0.000 1.429 43 H HN 0.172 nan 8.280 nan 0.000 0.585 44 Q N 5.709 125.309 119.800 -0.334 0.000 2.348 44 Q HA 0.374 4.686 4.340 -0.047 0.000 0.271 44 Q C -2.320 173.569 176.000 -0.185 0.000 1.067 44 Q CA -2.007 53.691 55.803 -0.175 0.000 0.839 44 Q CB 2.131 30.801 28.738 -0.114 0.000 1.354 44 Q HN 0.616 nan 8.270 nan 0.000 0.447 45 P HA 0.265 nan 4.420 nan 0.000 0.276 45 P C -1.225 175.968 177.300 -0.178 0.000 1.244 45 P CA -0.444 62.669 63.100 0.021 0.000 0.801 45 P CB 0.825 32.604 31.700 0.132 0.000 1.006 46 A N 3.710 126.324 122.820 -0.343 0.000 2.444 46 A HA 0.395 4.687 4.320 -0.047 0.000 0.332 46 A C 0.545 178.019 177.584 -0.184 0.000 1.430 46 A CA -0.745 51.032 52.037 -0.433 0.000 0.975 46 A CB -0.967 17.604 19.000 -0.714 0.000 1.147 46 A HN 0.454 nan 8.150 nan 0.000 0.524 47 I N 2.944 123.440 120.570 -0.123 0.000 2.668 47 I HA -0.020 4.122 4.170 -0.047 0.000 0.285 47 I C 0.181 176.270 176.117 -0.045 0.000 1.168 47 I CA 0.344 61.608 61.300 -0.061 0.000 1.424 47 I CB 0.523 38.496 38.000 -0.045 0.000 1.377 47 I HN 0.471 nan 8.210 nan 0.000 0.560 48 L N 6.610 127.821 121.223 -0.020 0.000 2.397 48 L HA 0.170 4.482 4.340 -0.047 0.000 0.271 48 L C 0.355 177.224 176.870 -0.002 0.000 1.148 48 L CA -0.602 54.233 54.840 -0.009 0.000 0.825 48 L CB 0.439 42.503 42.059 0.008 0.000 1.117 48 L HN 0.698 nan 8.230 nan 0.000 0.456 49 N N 0.446 119.144 118.700 -0.003 0.000 2.413 49 N HA 0.129 4.841 4.740 -0.047 0.000 0.266 49 N C 0.619 176.134 175.510 0.009 0.000 1.238 49 N CA -0.618 52.433 53.050 0.002 0.000 0.972 49 N CB 0.475 38.960 38.487 -0.003 0.000 1.210 49 N HN 0.440 nan 8.380 nan 0.000 0.547 50 S N -0.482 115.224 115.700 0.011 0.000 2.372 50 S HA -0.254 4.188 4.470 -0.047 0.000 0.227 50 S C 1.785 176.392 174.600 0.010 0.000 1.044 50 S CA 1.687 59.895 58.200 0.013 0.000 1.050 50 S CB -0.718 62.488 63.200 0.011 0.000 0.901 50 S HN 0.730 nan 8.310 nan 0.000 0.447 51 S N 1.410 117.115 115.700 0.008 0.000 2.356 51 S HA -0.099 4.343 4.470 -0.047 0.000 0.223 51 S C 2.057 176.663 174.600 0.010 0.000 1.032 51 S CA 1.310 59.514 58.200 0.007 0.000 1.005 51 S CB -0.525 62.678 63.200 0.005 0.000 0.867 51 S HN 0.542 nan 8.310 nan 0.000 0.449 52 A N 1.294 124.119 122.820 0.010 0.000 1.930 52 A HA 0.102 4.394 4.320 -0.047 0.000 0.217 52 A C 2.253 179.848 177.584 0.019 0.000 1.175 52 A CA 1.311 53.355 52.037 0.013 0.000 0.627 52 A CB -0.769 18.236 19.000 0.009 0.000 0.815 52 A HN 0.579 nan 8.150 nan 0.000 0.443 53 L N -0.870 120.365 121.223 0.020 0.000 2.012 53 L HA -0.222 4.090 4.340 -0.047 0.000 0.210 53 L C 2.890 179.774 176.870 0.024 0.000 1.073 53 L CA 1.596 56.452 54.840 0.026 0.000 0.748 53 L CB -0.461 41.614 42.059 0.027 0.000 0.891 53 L HN 0.382 nan 8.230 nan 0.000 0.431 54 R N -0.602 119.909 120.500 0.017 0.000 2.096 54 R HA -0.207 4.106 4.340 -0.047 0.000 0.235 54 R C 2.229 178.540 176.300 0.019 0.000 1.127 54 R CA 1.245 57.354 56.100 0.015 0.000 0.968 54 R CB -0.369 29.936 30.300 0.009 0.000 0.861 54 R HN 0.473 nan 8.270 nan 0.000 0.440 55 Q N 0.744 120.556 119.800 0.019 0.000 2.050 55 Q HA -0.175 4.137 4.340 -0.047 0.000 0.202 55 Q C 2.011 178.028 176.000 0.029 0.000 0.980 55 Q CA 1.324 57.141 55.803 0.022 0.000 0.840 55 Q CB 0.139 28.889 28.738 0.020 0.000 0.898 55 Q HN 0.212 nan 8.270 nan 0.000 0.424 56 I N 0.871 121.461 120.570 0.033 0.000 2.179 56 I HA -0.225 3.918 4.170 -0.047 0.000 0.242 56 I C 2.483 178.627 176.117 0.044 0.000 1.088 56 I CA 1.413 62.738 61.300 0.042 0.000 1.357 56 I CB -1.904 36.125 38.000 0.049 0.000 1.051 56 I HN 0.223 nan 8.210 nan 0.000 0.409 57 A N 0.523 123.367 122.820 0.040 0.000 1.908 57 A HA -0.186 4.106 4.320 -0.047 0.000 0.218 57 A C 2.132 179.739 177.584 0.037 0.000 1.181 57 A CA 1.514 53.575 52.037 0.039 0.000 0.627 57 A CB -0.459 18.558 19.000 0.029 0.000 0.818 57 A HN 0.382 nan 8.150 nan 0.000 0.445 58 E N -0.517 119.702 120.200 0.031 0.000 2.274 58 E HA -0.060 4.262 4.350 -0.047 0.000 0.194 58 E C 1.967 178.587 176.600 0.034 0.000 0.996 58 E CA 0.877 57.294 56.400 0.029 0.000 0.840 58 E CB -0.583 29.131 29.700 0.022 0.000 0.772 58 E HN 0.592 nan 8.360 nan 0.000 0.491 59 G N 0.463 109.286 108.800 0.038 0.000 2.650 59 G HA2 -0.103 3.829 3.960 -0.047 0.000 0.214 59 G HA3 -0.103 3.829 3.960 -0.047 0.000 0.214 59 G C 0.825 175.753 174.900 0.048 0.000 1.136 59 G CA 0.540 45.665 45.100 0.041 0.000 0.789 59 G HN 0.175 nan 8.290 nan 0.000 0.536 60 T N -0.601 113.985 114.554 0.053 0.000 2.859 60 T HA 0.540 4.862 4.350 -0.047 0.000 0.281 60 T C -0.616 174.122 174.700 0.063 0.000 1.005 60 T CA -0.429 61.708 62.100 0.061 0.000 1.025 60 T CB 1.559 70.468 68.868 0.069 0.000 0.977 60 T HN -0.016 nan 8.240 nan 0.000 0.458 61 S N 4.364 120.106 115.700 0.070 0.000 2.640 61 S HA 0.344 4.786 4.470 -0.047 0.000 0.320 61 S C 0.981 175.643 174.600 0.103 0.000 1.097 61 S CA -0.840 57.404 58.200 0.074 0.000 1.092 61 S CB 0.585 63.824 63.200 0.064 0.000 0.988 61 S HN 0.699 nan 8.310 nan 0.000 0.470 62 I N 5.792 126.431 120.570 0.115 0.000 2.315 62 I HA -0.081 4.061 4.170 -0.047 0.000 0.248 62 I C 2.346 178.600 176.117 0.227 0.000 1.117 62 I CA 2.314 63.724 61.300 0.182 0.000 1.404 62 I CB -0.490 37.609 38.000 0.165 0.000 1.071 62 I HN 0.816 nan 8.210 nan 0.000 0.419 63 S N -0.282 115.497 115.700 0.132 0.000 2.368 63 S HA -0.137 4.305 4.470 -0.047 0.000 0.224 63 S C 1.909 176.608 174.600 0.166 0.000 1.029 63 S CA 0.904 59.180 58.200 0.127 0.000 0.988 63 S CB -0.643 62.581 63.200 0.041 0.000 0.838 63 S HN 0.469 nan 8.310 nan 0.000 0.462 64 E N 1.283 121.556 120.200 0.122 0.000 2.077 64 E HA -0.114 4.208 4.350 -0.047 0.000 0.193 64 E C 2.009 178.683 176.600 0.123 0.000 0.989 64 E CA 1.221 57.684 56.400 0.104 0.000 0.800 64 E CB -0.490 29.255 29.700 0.075 0.000 0.746 64 E HN 0.641 nan 8.360 nan 0.000 0.452 65 M N -0.327 119.356 119.600 0.138 0.000 2.086 65 M HA -0.178 4.275 4.480 -0.047 0.000 0.261 65 M C 2.194 178.565 176.300 0.118 0.000 1.067 65 M CA 1.550 56.917 55.300 0.112 0.000 1.116 65 M CB -0.311 32.357 32.600 0.112 0.000 1.348 65 M HN 0.203 nan 8.290 nan 0.000 0.407 66 W N 1.160 122.473 121.300 0.022 0.000 2.317 66 W HA -0.307 4.324 4.660 -0.048 0.000 0.318 66 W C 2.360 178.884 176.519 0.007 0.000 1.227 66 W CA 2.346 59.700 57.345 0.014 0.000 1.269 66 W CB -0.796 28.671 29.460 0.012 0.000 1.155 66 W HN 0.486 nan 8.180 nan 0.000 0.484 67 Q N -0.450 119.503 119.800 0.255 0.000 2.096 67 Q HA -0.141 4.171 4.340 -0.047 0.000 0.197 67 Q C 1.646 177.687 176.000 0.069 0.000 0.964 67 Q CA 1.241 57.132 55.803 0.147 0.000 0.838 67 Q CB -0.226 28.590 28.738 0.129 0.000 0.906 67 Q HN 0.177 nan 8.270 nan 0.000 0.444 68 N N 0.171 118.916 118.700 0.075 0.000 2.405 68 N HA -0.027 4.685 4.740 -0.047 0.000 0.175 68 N C 0.417 176.000 175.510 0.121 0.000 1.051 68 N CA 0.774 53.868 53.050 0.073 0.000 0.899 68 N CB 0.387 38.913 38.487 0.065 0.000 1.000 68 N HN 0.275 nan 8.380 nan 0.000 0.451 69 D N -0.290 120.161 120.400 0.086 0.000 2.531 69 D HA 0.056 4.668 4.640 -0.047 0.000 0.263 69 D C 1.790 178.135 176.300 0.074 0.000 1.057 69 D CA -0.078 54.011 54.000 0.148 0.000 0.909 69 D CB 0.434 41.258 40.800 0.041 0.000 1.236 69 D HN 0.030 nan 8.370 nan 0.000 0.494 70 L N 1.308 122.470 121.223 -0.101 0.000 2.084 70 L HA 0.033 4.345 4.340 -0.047 0.000 0.202 70 L C 2.153 178.872 176.870 -0.252 0.000 1.074 70 L CA 1.662 56.357 54.840 -0.242 0.000 0.757 70 L CB -0.534 41.214 42.059 -0.518 0.000 0.918 70 L HN -0.154 nan 8.230 nan 0.000 0.444 71 Q N -0.068 119.593 119.800 -0.231 0.000 2.152 71 Q HA -0.189 4.124 4.340 -0.047 0.000 0.206 71 Q C -0.451 175.432 176.000 -0.195 0.000 0.985 71 Q CA 2.220 57.921 55.803 -0.170 0.000 0.863 71 Q CB -1.233 27.465 28.738 -0.067 0.000 0.904 71 Q HN 0.471 nan 8.270 nan 0.000 0.422 72 P HA -0.119 nan 4.420 nan 0.000 0.225 72 P C 0.708 177.789 177.300 -0.364 0.000 1.148 72 P CA 1.061 63.916 63.100 -0.408 0.000 0.779 72 P CB 0.081 31.302 31.700 -0.798 0.000 0.780 73 L N -1.817 119.236 121.223 -0.284 0.000 2.567 73 L HA 0.077 4.389 4.340 -0.047 0.000 0.225 73 L C 0.960 177.760 176.870 -0.116 0.000 1.119 73 L CA 0.060 54.809 54.840 -0.151 0.000 0.871 73 L CB -0.298 41.717 42.059 -0.073 0.000 1.036 73 L HN -0.068 nan 8.230 nan 0.000 0.459 74 L N 3.227 124.367 121.223 -0.138 0.000 2.437 74 L HA 0.235 4.547 4.340 -0.047 0.000 0.243 74 L C -0.098 176.717 176.870 -0.091 0.000 1.346 74 L CA 0.143 54.910 54.840 -0.122 0.000 1.233 74 L CB -0.729 41.254 42.059 -0.127 0.000 1.436 74 L HN 0.215 nan 8.230 nan 0.000 0.416 75 I N -2.918 117.612 120.570 -0.067 0.000 2.994 75 I HA 0.433 4.576 4.170 -0.047 0.000 0.306 75 I C -0.301 175.821 176.117 0.009 0.000 1.195 75 I CA -1.068 60.212 61.300 -0.033 0.000 1.001 75 I CB 2.088 40.068 38.000 -0.034 0.000 1.244 75 I HN 0.060 nan 8.210 nan 0.000 0.437 76 E N 4.123 124.356 120.200 0.054 0.000 2.415 76 E HA 0.101 4.423 4.350 -0.047 0.000 0.260 76 E C -0.286 176.363 176.600 0.083 0.000 1.016 76 E CA -0.166 56.320 56.400 0.143 0.000 0.924 76 E CB 0.519 30.360 29.700 0.236 0.000 0.961 76 E HN 0.725 nan 8.360 nan 0.000 0.459 77 R N 4.024 124.584 120.500 0.101 0.000 2.648 77 R HA 0.120 4.432 4.340 -0.047 0.000 0.341 77 R C -0.896 175.402 176.300 -0.004 0.000 1.154 77 R CA -0.688 55.415 56.100 0.004 0.000 1.228 77 R CB -0.443 29.888 30.300 0.051 0.000 1.311 77 R HN 0.404 nan 8.270 nan 0.000 0.659 78 Y N -0.561 119.792 120.300 0.089 0.000 2.385 78 Y HA 0.509 5.031 4.550 -0.047 0.000 0.346 78 Y C -2.266 173.629 175.900 -0.009 0.000 1.270 78 Y CA -3.037 55.090 58.100 0.046 0.000 1.472 78 Y CB -0.336 38.205 38.460 0.135 0.000 1.354 78 Y HN -0.016 nan 8.280 nan 0.000 0.611 79 P HA 0.087 nan 4.420 nan 0.000 0.264 79 P C 0.769 177.985 177.300 -0.140 0.000 1.183 79 P CA 2.068 65.103 63.100 -0.108 0.000 0.763 79 P CB 0.615 32.177 31.700 -0.230 0.000 0.807 80 G N 1.645 110.310 108.800 -0.225 0.000 2.205 80 G HA2 -0.258 3.674 3.960 -0.047 0.000 0.261 80 G HA3 -0.258 3.674 3.960 -0.047 0.000 0.261 80 G C 0.436 175.212 174.900 -0.205 0.000 0.980 80 G CA 0.415 45.394 45.100 -0.201 0.000 0.632 80 G HN 0.819 nan 8.290 nan 0.000 0.533 81 S N 0.125 115.612 115.700 -0.355 0.000 2.645 81 S HA 0.664 5.106 4.470 -0.047 0.000 0.266 81 S C -0.799 173.689 174.600 -0.187 0.000 1.258 81 S CA -0.509 57.437 58.200 -0.423 0.000 0.990 81 S CB 2.176 64.776 63.200 -1.000 0.000 0.967 81 S HN -0.024 nan 8.310 nan 0.000 0.556 82 P HA 0.069 nan 4.420 nan 0.000 0.217 82 P C 1.673 178.991 177.300 0.030 0.000 1.150 82 P CA 1.409 64.499 63.100 -0.017 0.000 0.832 82 P CB -0.441 31.250 31.700 -0.015 0.000 0.787 83 G N -0.618 108.160 108.800 -0.037 0.000 2.432 83 G HA2 -0.255 3.677 3.960 -0.047 0.000 0.219 83 G HA3 -0.255 3.677 3.960 -0.047 0.000 0.219 83 G C 1.828 176.739 174.900 0.019 0.000 1.135 83 G CA 1.021 46.114 45.100 -0.011 0.000 0.767 83 G HN 0.314 nan 8.290 nan 0.000 0.550 84 S N -0.659 115.036 115.700 -0.009 0.000 2.368 84 S HA -0.178 4.264 4.470 -0.047 0.000 0.225 84 S C 2.116 176.815 174.600 0.166 0.000 1.030 84 S CA 1.511 59.763 58.200 0.087 0.000 0.999 84 S CB -0.471 62.731 63.200 0.002 0.000 0.844 84 S HN 0.494 nan 8.310 nan 0.000 0.459 85 Y N 2.061 122.365 120.300 0.006 0.000 2.145 85 Y HA 0.011 4.533 4.550 -0.046 0.000 0.286 85 Y C 2.438 178.334 175.900 -0.006 0.000 1.145 85 Y CA 1.350 59.450 58.100 0.000 0.000 1.148 85 Y CB -1.006 37.436 38.460 -0.030 0.000 0.981 85 Y HN 0.314 nan 8.280 nan 0.000 0.507 86 A N 0.442 123.243 122.820 -0.031 0.000 1.933 86 A HA -0.085 4.207 4.320 -0.047 0.000 0.218 86 A C 2.415 179.921 177.584 -0.131 0.000 1.175 86 A CA 1.792 53.759 52.037 -0.116 0.000 0.628 86 A CB -1.451 17.541 19.000 -0.013 0.000 0.814 86 A HN 0.610 nan 8.150 nan 0.000 0.444 87 A N -0.245 122.544 122.820 -0.052 0.000 1.902 87 A HA -0.153 4.139 4.320 -0.047 0.000 0.217 87 A C 2.228 179.696 177.584 -0.194 0.000 1.181 87 A CA 1.758 53.780 52.037 -0.025 0.000 0.623 87 A CB -0.482 18.612 19.000 0.157 0.000 0.818 87 A HN 0.550 nan 8.150 nan 0.000 0.443 88 R N -0.752 119.577 120.500 -0.285 0.000 2.073 88 R HA -0.171 4.141 4.340 -0.047 0.000 0.234 88 R C 2.314 178.359 176.300 -0.425 0.000 1.134 88 R CA 1.748 57.560 56.100 -0.480 0.000 0.952 88 R CB -0.228 29.863 30.300 -0.349 0.000 0.850 88 R HN 0.507 nan 8.270 nan 0.000 0.433 89 Q N -0.584 118.958 119.800 -0.429 0.000 2.084 89 Q HA -0.216 4.096 4.340 -0.047 0.000 0.202 89 Q C 1.981 177.836 176.000 -0.242 0.000 0.978 89 Q CA 1.871 57.455 55.803 -0.366 0.000 0.844 89 Q CB -0.639 27.845 28.738 -0.423 0.000 0.898 89 Q HN 0.571 nan 8.270 nan 0.000 0.426 90 H N 0.893 119.786 119.070 -0.295 0.000 2.270 90 H HA -0.037 4.491 4.556 -0.047 0.000 0.299 90 H C 2.019 177.164 175.328 -0.305 0.000 1.077 90 H CA 1.793 57.692 56.048 -0.248 0.000 1.294 90 H CB -0.374 29.261 29.762 -0.211 0.000 1.371 90 H HN 0.134 nan 8.280 nan 0.000 0.491 91 I N -0.063 120.168 120.570 -0.565 0.000 2.151 91 I HA -0.354 3.789 4.170 -0.047 0.000 0.243 91 I C 2.611 178.356 176.117 -0.621 0.000 1.080 91 I CA 1.877 62.714 61.300 -0.771 0.000 1.339 91 I CB -0.314 37.080 38.000 -1.010 0.000 1.039 91 I HN 0.369 nan 8.210 nan 0.000 0.409 92 M N -0.408 118.902 119.600 -0.483 0.000 2.086 92 M HA -0.274 4.178 4.480 -0.047 0.000 0.261 92 M C 2.400 178.533 176.300 -0.279 0.000 1.067 92 M CA 1.919 57.011 55.300 -0.347 0.000 1.116 92 M CB -0.484 31.955 32.600 -0.268 0.000 1.348 92 M HN 0.247 nan 8.290 nan 0.000 0.407 93 Q N -0.336 119.307 119.800 -0.261 0.000 2.050 93 Q HA -0.135 4.177 4.340 -0.047 0.000 0.202 93 Q C 2.183 178.061 176.000 -0.204 0.000 0.980 93 Q CA 1.122 56.813 55.803 -0.187 0.000 0.840 93 Q CB -0.134 28.521 28.738 -0.138 0.000 0.898 93 Q HN 0.366 nan 8.270 nan 0.000 0.424 94 R N 0.314 120.628 120.500 -0.311 0.000 2.120 94 R HA -0.082 4.230 4.340 -0.047 0.000 0.234 94 R C 2.073 178.227 176.300 -0.244 0.000 1.123 94 R CA 1.087 57.015 56.100 -0.287 0.000 0.975 94 R CB -0.443 29.599 30.300 -0.430 0.000 0.866 94 R HN 0.374 nan 8.270 nan 0.000 0.446 95 I N 0.799 121.185 120.570 -0.307 0.000 2.333 95 I HA -0.207 3.936 4.170 -0.047 0.000 0.246 95 I C 2.269 178.296 176.117 -0.150 0.000 1.106 95 I CA 0.949 62.053 61.300 -0.328 0.000 1.411 95 I CB -0.192 37.516 38.000 -0.487 0.000 1.082 95 I HN 0.118 nan 8.210 nan 0.000 0.420 96 Q N 0.742 120.473 119.800 -0.115 0.000 2.226 96 Q HA -0.202 4.110 4.340 -0.047 0.000 0.204 96 Q C 2.056 178.056 176.000 -0.000 0.000 0.975 96 Q CA 1.141 56.927 55.803 -0.030 0.000 0.866 96 Q CB -0.196 28.515 28.738 -0.046 0.000 0.915 96 Q HN 0.576 nan 8.270 nan 0.000 0.440 97 R N 0.068 120.554 120.500 -0.024 0.000 2.276 97 R HA 0.062 4.374 4.340 -0.047 0.000 0.203 97 R C 0.410 176.727 176.300 0.030 0.000 1.017 97 R CA 0.098 56.196 56.100 -0.003 0.000 1.010 97 R CB -0.246 30.042 30.300 -0.020 0.000 0.900 97 R HN 0.072 nan 8.270 nan 0.000 0.469 98 L N 1.517 122.776 121.223 0.061 0.000 2.453 98 L HA 0.127 4.439 4.340 -0.047 0.000 0.261 98 L C 1.403 178.349 176.870 0.127 0.000 1.179 98 L CA -0.409 54.499 54.840 0.113 0.000 0.813 98 L CB 0.878 43.053 42.059 0.194 0.000 1.110 98 L HN 0.097 nan 8.230 nan 0.000 0.466 99 Q N 1.255 121.116 119.800 0.101 0.000 2.172 99 Q HA 0.041 4.353 4.340 -0.047 0.000 0.200 99 Q C 0.723 176.750 176.000 0.045 0.000 0.964 99 Q CA 0.649 56.490 55.803 0.064 0.000 0.855 99 Q CB 0.014 28.776 28.738 0.039 0.000 0.918 99 Q HN 0.783 nan 8.270 nan 0.000 0.444 100 A N 1.713 124.558 122.820 0.041 0.000 2.507 100 A HA -0.068 4.224 4.320 -0.047 0.000 0.235 100 A C 0.014 177.519 177.584 -0.133 0.000 1.070 100 A CA -0.005 51.960 52.037 -0.121 0.000 0.768 100 A CB 0.145 18.961 19.000 -0.307 0.000 1.011 100 A HN 0.123 nan 8.150 nan 0.000 0.502 101 D N 1.229 121.500 120.400 -0.214 0.000 2.934 101 D HA 0.172 4.784 4.640 -0.047 0.000 0.237 101 D C -0.685 175.556 176.300 -0.098 0.000 1.158 101 D CA -0.203 53.729 54.000 -0.113 0.000 0.971 101 D CB -0.601 40.142 40.800 -0.094 0.000 1.123 101 D HN 0.409 nan 8.370 nan 0.000 0.467 102 W N 0.960 122.260 121.300 -0.001 0.000 2.322 102 W HA 0.178 4.810 4.660 -0.047 0.000 0.328 102 W C 0.213 176.727 176.519 -0.008 0.000 1.395 102 W CA -0.713 56.630 57.345 -0.003 0.000 1.267 102 W CB 0.656 30.111 29.460 -0.009 0.000 1.259 102 W HN -0.115 nan 8.180 nan 0.000 0.560 103 V N 6.305 126.374 119.914 0.257 0.000 2.370 103 V HA 0.292 4.384 4.120 -0.047 0.000 0.279 103 V C 0.100 176.278 176.094 0.139 0.000 1.029 103 V CA -0.905 61.482 62.300 0.145 0.000 0.870 103 V CB 0.673 32.549 31.823 0.087 0.000 0.984 103 V HN 0.335 nan 8.190 nan 0.000 0.451 104 L N 5.553 126.828 121.223 0.087 0.000 2.282 104 L HA 0.583 4.895 4.340 -0.047 0.000 0.288 104 L C 0.042 176.931 176.870 0.031 0.000 1.033 104 L CA -0.190 54.674 54.840 0.041 0.000 0.807 104 L CB 1.388 43.444 42.059 -0.006 0.000 1.209 104 L HN 0.652 nan 8.230 nan 0.000 0.423 105 E N 4.229 124.447 120.200 0.030 0.000 2.248 105 E HA 0.500 4.822 4.350 -0.047 0.000 0.267 105 E C -1.197 175.431 176.600 0.047 0.000 0.877 105 E CA -0.836 55.589 56.400 0.040 0.000 0.759 105 E CB 2.943 32.671 29.700 0.048 0.000 1.182 105 E HN 0.276 nan 8.360 nan 0.000 0.418 106 I N 2.364 122.970 120.570 0.061 0.000 2.339 106 I HA 0.158 4.300 4.170 -0.047 0.000 0.290 106 I C -0.422 175.778 176.117 0.138 0.000 0.994 106 I CA -0.767 60.585 61.300 0.086 0.000 1.191 106 I CB 1.069 39.109 38.000 0.067 0.000 1.343 106 I HN 0.555 nan 8.210 nan 0.000 0.458 107 D N 5.380 125.901 120.400 0.200 0.000 2.467 107 D HA 0.257 4.869 4.640 -0.047 0.000 0.220 107 D C -0.563 175.956 176.300 0.365 0.000 1.103 107 D CA -0.022 54.145 54.000 0.278 0.000 0.886 107 D CB 0.759 41.743 40.800 0.307 0.000 1.025 107 D HN 0.372 nan 8.370 nan 0.000 0.514 108 T N 4.408 119.133 114.554 0.286 0.000 2.795 108 T HA 0.575 4.897 4.350 -0.047 0.000 0.282 108 T C -0.453 174.396 174.700 0.248 0.000 0.980 108 T CA -0.461 61.776 62.100 0.228 0.000 1.012 108 T CB 0.279 69.221 68.868 0.123 0.000 0.936 108 T HN 0.354 nan 8.240 nan 0.000 0.457 109 F N 0.959 120.884 119.950 -0.043 0.000 2.686 109 F HA 0.746 5.244 4.527 -0.047 0.000 0.311 109 F C -2.005 173.800 175.800 0.009 0.000 1.128 109 F CA -1.718 56.208 58.000 -0.124 0.000 0.946 109 F CB 0.981 39.637 39.000 -0.573 0.000 1.336 109 F HN 0.319 nan 8.300 nan 0.000 0.457 110 L N 1.983 123.237 121.223 0.052 0.000 2.334 110 L HA 0.738 5.050 4.340 -0.047 0.000 0.275 110 L C -0.283 176.653 176.870 0.109 0.000 1.036 110 L CA -0.724 54.119 54.840 0.004 0.000 0.807 110 L CB 1.873 43.910 42.059 -0.036 0.000 1.231 110 L HN 0.920 nan 8.230 nan 0.000 0.438 111 S N 1.445 117.212 115.700 0.112 0.000 2.556 111 S HA 0.342 4.784 4.470 -0.047 0.000 0.271 111 S C -1.012 173.659 174.600 0.119 0.000 1.135 111 S CA -0.640 57.647 58.200 0.145 0.000 0.858 111 S CB 1.993 65.366 63.200 0.288 0.000 1.114 111 S HN 0.556 nan 8.310 nan 0.000 0.468 112 Q N 1.696 121.560 119.800 0.106 0.000 2.373 112 Q HA 0.602 4.914 4.340 -0.047 0.000 0.255 112 Q C -0.012 176.137 176.000 0.248 0.000 0.980 112 Q CA 0.376 56.325 55.803 0.242 0.000 0.882 112 Q CB 0.839 29.716 28.738 0.232 0.000 1.249 112 Q HN 0.845 nan 8.270 nan 0.000 0.438 113 T N -0.248 114.391 114.554 0.141 0.000 2.778 113 T HA 0.540 4.863 4.350 -0.047 0.000 0.293 113 T C -2.214 172.441 174.700 -0.076 0.000 1.144 113 T CA -1.597 60.543 62.100 0.068 0.000 1.010 113 T CB 1.175 69.871 68.868 -0.286 0.000 1.325 113 T HN 0.417 nan 8.240 nan 0.000 0.515 114 P HA 0.086 nan 4.420 nan 0.000 0.225 114 P C 0.013 176.947 177.300 -0.609 0.000 1.148 114 P CA 0.780 63.662 63.100 -0.364 0.000 0.779 114 P CB -0.166 31.290 31.700 -0.407 0.000 0.780 115 Y N -1.046 119.076 120.300 -0.298 0.000 2.607 115 Y HA 0.465 4.987 4.550 -0.047 0.000 0.266 115 Y C 1.540 177.286 175.900 -0.257 0.000 1.178 115 Y CA 0.185 58.099 58.100 -0.311 0.000 1.226 115 Y CB -0.150 38.030 38.460 -0.467 0.000 1.144 115 Y HN -0.087 nan 8.280 nan 0.000 0.528 116 G N -0.527 108.204 108.800 -0.115 0.000 2.631 116 G HA2 -0.234 3.698 3.960 -0.047 0.000 0.504 116 G HA3 -0.234 3.698 3.960 -0.047 0.000 0.504 116 G C -0.687 174.233 174.900 0.033 0.000 1.306 116 G CA -1.185 43.856 45.100 -0.098 0.000 0.897 116 G HN 0.194 nan 8.290 nan 0.000 0.520 117 Y N 0.653 120.907 120.300 -0.076 0.000 2.610 117 Y HA 0.425 4.947 4.550 -0.047 0.000 0.332 117 Y C 1.596 177.429 175.900 -0.111 0.000 1.201 117 Y CA -0.079 57.987 58.100 -0.057 0.000 1.465 117 Y CB 0.525 38.966 38.460 -0.032 0.000 1.283 117 Y HN 0.479 nan 8.280 nan 0.000 0.563 118 R N 0.996 121.521 120.500 0.042 0.000 2.774 118 R HA 0.342 4.654 4.340 -0.047 0.000 0.272 118 R C -1.231 174.947 176.300 -0.204 0.000 1.000 118 R CA -0.941 55.056 56.100 -0.171 0.000 0.906 118 R CB 2.214 32.275 30.300 -0.397 0.000 1.227 118 R HN 0.528 nan 8.270 nan 0.000 0.468 119 S N 1.204 116.701 115.700 -0.339 0.000 2.508 119 S HA 0.662 5.104 4.470 -0.047 0.000 0.284 119 S C -1.119 173.149 174.600 -0.553 0.000 1.192 119 S CA -0.407 57.606 58.200 -0.312 0.000 1.070 119 S CB 0.370 63.455 63.200 -0.192 0.000 1.004 119 S HN 0.355 nan 8.310 nan 0.000 0.493 120 F N 1.491 121.086 119.950 -0.591 0.000 2.593 120 F HA 0.573 5.072 4.527 -0.047 0.000 0.320 120 F C 0.256 175.877 175.800 -0.299 0.000 1.060 120 F CA -0.804 56.887 58.000 -0.514 0.000 0.940 120 F CB 2.504 40.999 39.000 -0.841 0.000 1.268 120 F HN 0.399 nan 8.300 nan 0.000 0.475 121 S N 1.819 117.657 115.700 0.229 0.000 2.775 121 S HA 0.317 4.759 4.470 -0.047 0.000 0.277 121 S C -1.089 173.791 174.600 0.466 0.000 1.156 121 S CA -0.943 57.444 58.200 0.312 0.000 1.081 121 S CB 0.647 63.983 63.200 0.226 0.000 1.054 121 S HN 0.428 nan 8.310 nan 0.000 0.482 122 N N 2.146 121.146 118.700 0.501 0.000 2.503 122 N HA 0.432 5.144 4.740 -0.047 0.000 0.267 122 N C -0.534 175.143 175.510 0.279 0.000 1.214 122 N CA -0.045 53.288 53.050 0.472 0.000 0.959 122 N CB 0.721 39.486 38.487 0.462 0.000 1.142 122 N HN 0.516 nan 8.380 nan 0.000 0.455 123 I N 2.161 122.849 120.570 0.197 0.000 2.362 123 I HA 0.354 4.496 4.170 -0.047 0.000 0.289 123 I C -0.496 175.673 176.117 0.087 0.000 0.994 123 I CA -0.645 60.697 61.300 0.069 0.000 1.158 123 I CB 1.068 39.007 38.000 -0.102 0.000 1.315 123 I HN 0.210 nan 8.210 nan 0.000 0.451 124 I N 5.073 125.670 120.570 0.046 0.000 2.436 124 I HA 0.300 4.442 4.170 -0.047 0.000 0.289 124 I C -0.013 176.120 176.117 0.028 0.000 1.010 124 I CA -0.103 61.202 61.300 0.009 0.000 1.098 124 I CB 1.997 39.994 38.000 -0.005 0.000 1.266 124 I HN 0.394 nan 8.210 nan 0.000 0.434 125 S N 3.993 119.713 115.700 0.033 0.000 2.530 125 S HA 0.699 5.141 4.470 -0.047 0.000 0.322 125 S C -0.642 174.136 174.600 0.297 0.000 1.085 125 S CA -0.304 57.953 58.200 0.094 0.000 1.096 125 S CB 0.465 63.585 63.200 -0.133 0.000 0.988 125 S HN 0.618 nan 8.310 nan 0.000 0.466 126 T N 5.750 120.505 114.554 0.336 0.000 2.824 126 T HA 0.471 4.793 4.350 -0.047 0.000 0.282 126 T C -0.561 174.236 174.700 0.162 0.000 0.993 126 T CA -0.540 61.700 62.100 0.233 0.000 0.967 126 T CB 0.956 69.818 68.868 -0.010 0.000 0.960 126 T HN 0.524 nan 8.240 nan 0.000 0.441 127 L N 3.469 124.679 121.223 -0.021 0.000 2.292 127 L HA 0.427 4.739 4.340 -0.047 0.000 0.284 127 L C 0.308 177.190 176.870 0.020 0.000 1.065 127 L CA -0.829 53.875 54.840 -0.226 0.000 0.806 127 L CB 0.444 42.190 42.059 -0.523 0.000 1.175 127 L HN 0.771 nan 8.230 nan 0.000 0.431 128 N N 2.402 121.096 118.700 -0.010 0.000 2.641 128 N HA -0.145 4.567 4.740 -0.047 0.000 0.267 128 N C -2.158 173.462 175.510 0.183 0.000 1.087 128 N CA -0.089 52.992 53.050 0.051 0.000 0.731 128 N CB -0.633 37.852 38.487 -0.002 0.000 0.886 128 N HN 0.473 nan 8.380 nan 0.000 0.547 129 P HA -0.182 nan 4.420 nan 0.000 0.216 129 P C 1.594 179.015 177.300 0.202 0.000 1.150 129 P CA 1.855 65.016 63.100 0.101 0.000 0.843 129 P CB 0.019 31.752 31.700 0.055 0.000 0.787 130 T N -4.267 110.367 114.554 0.134 0.000 3.129 130 T HA 0.370 4.692 4.350 -0.047 0.000 0.251 130 T C 0.824 175.549 174.700 0.041 0.000 1.117 130 T CA -0.202 61.949 62.100 0.085 0.000 1.034 130 T CB -0.755 68.106 68.868 -0.012 0.000 0.968 130 T HN 0.040 nan 8.240 nan 0.000 0.526 131 A N 1.648 124.542 122.820 0.124 0.000 2.520 131 A HA 0.315 4.607 4.320 -0.047 0.000 0.245 131 A C 1.399 179.013 177.584 0.049 0.000 1.072 131 A CA -0.399 51.618 52.037 -0.033 0.000 0.761 131 A CB 0.279 19.160 19.000 -0.198 0.000 1.004 131 A HN 0.466 nan 8.150 nan 0.000 0.499 132 K N 1.385 121.649 120.400 -0.227 0.000 2.063 132 K HA -0.129 4.163 4.320 -0.047 0.000 0.208 132 K C 0.369 176.945 176.600 -0.040 0.000 1.048 132 K CA 1.282 57.318 56.287 -0.419 0.000 0.928 132 K CB -0.068 31.730 32.500 -1.169 0.000 0.713 132 K HN 0.730 nan 8.250 nan 0.000 0.442 133 R N 0.329 120.770 120.500 -0.099 0.000 2.664 133 R HA 0.377 4.689 4.340 -0.047 0.000 0.286 133 R C -0.939 175.197 176.300 -0.273 0.000 0.967 133 R CA -0.617 55.492 56.100 0.014 0.000 0.933 133 R CB 1.524 31.842 30.300 0.030 0.000 1.146 133 R HN 0.089 nan 8.270 nan 0.000 0.468 134 H N 0.430 119.504 119.070 0.006 0.000 2.894 134 H HA 0.278 4.805 4.556 -0.047 0.000 0.367 134 H C -1.331 173.935 175.328 -0.105 0.000 1.144 134 H CA -0.851 55.166 56.048 -0.051 0.000 1.180 134 H CB 1.695 31.420 29.762 -0.062 0.000 1.758 134 H HN 0.249 nan 8.280 nan 0.000 0.541 135 L N 3.308 124.480 121.223 -0.085 0.000 2.305 135 L HA 0.522 4.834 4.340 -0.047 0.000 0.281 135 L C -1.151 175.635 176.870 -0.140 0.000 1.085 135 L CA -0.323 54.348 54.840 -0.281 0.000 0.813 135 L CB 0.687 42.484 42.059 -0.438 0.000 1.157 135 L HN 0.450 nan 8.230 nan 0.000 0.436 136 V N 6.580 126.390 119.914 -0.175 0.000 2.448 136 V HA 0.455 4.548 4.120 -0.047 0.000 0.295 136 V C 0.018 176.001 176.094 -0.184 0.000 1.025 136 V CA -0.621 61.587 62.300 -0.153 0.000 0.859 136 V CB 1.409 33.127 31.823 -0.175 0.000 0.988 136 V HN 0.645 nan 8.190 nan 0.000 0.431 137 L N 4.189 125.304 121.223 -0.180 0.000 2.325 137 L HA 0.970 5.282 4.340 -0.047 0.000 0.278 137 L C 0.140 176.837 176.870 -0.287 0.000 1.023 137 L CA -0.436 54.283 54.840 -0.201 0.000 0.811 137 L CB 1.766 43.724 42.059 -0.168 0.000 1.249 137 L HN 0.768 nan 8.230 nan 0.000 0.431 138 A N 1.794 124.469 122.820 -0.242 0.000 2.587 138 A HA 0.885 5.177 4.320 -0.047 0.000 0.293 138 A C -0.859 176.655 177.584 -0.117 0.000 1.087 138 A CA -0.496 51.379 52.037 -0.271 0.000 0.692 138 A CB 1.821 20.718 19.000 -0.171 0.000 1.291 138 A HN 0.982 nan 8.150 nan 0.000 0.407 139 C N -0.639 118.615 119.300 -0.078 0.000 3.284 139 C HA 0.911 5.343 4.460 -0.047 0.000 0.348 139 C C -0.884 174.306 174.990 0.333 0.000 1.448 139 C CA -0.559 58.532 59.018 0.121 0.000 1.223 139 C CB 0.609 28.354 27.740 0.009 0.000 1.588 139 C HN 1.692 nan 8.230 nan 0.000 0.451 140 H N -0.856 118.401 119.070 0.311 0.000 2.495 140 H HA 0.664 5.192 4.556 -0.047 0.000 0.348 140 H C -0.217 175.315 175.328 0.340 0.000 1.113 140 H CA -0.324 55.947 56.048 0.372 0.000 1.195 140 H CB 0.911 30.853 29.762 0.300 0.000 1.521 140 H HN 0.893 nan 8.280 nan 0.000 0.509 141 Y N 0.971 121.442 120.300 0.285 0.000 2.449 141 Y HA 0.174 4.696 4.550 -0.047 0.000 0.254 141 Y C -0.189 175.828 175.900 0.195 0.000 1.140 141 Y CA -0.752 57.442 58.100 0.157 0.000 1.272 141 Y CB -0.046 38.494 38.460 0.134 0.000 1.114 141 Y HN 0.671 nan 8.280 nan 0.000 0.525 142 D N 1.867 122.183 120.400 -0.141 0.000 2.360 142 D HA 0.203 4.815 4.640 -0.047 0.000 0.242 142 D C -0.236 176.192 176.300 0.214 0.000 1.184 142 D CA 0.123 54.083 54.000 -0.065 0.000 0.930 142 D CB 1.729 42.502 40.800 -0.045 0.000 1.161 142 D HN 0.303 nan 8.370 nan 0.000 0.447 143 S N -0.585 115.233 115.700 0.196 0.000 2.532 143 S HA 0.339 4.781 4.470 -0.047 0.000 0.301 143 S C -0.164 174.597 174.600 0.269 0.000 1.083 143 S CA -1.158 57.230 58.200 0.314 0.000 1.025 143 S CB 2.013 65.382 63.200 0.281 0.000 1.056 143 S HN 0.568 nan 8.310 nan 0.000 0.494 144 K N 1.607 122.139 120.400 0.220 0.000 2.484 144 K HA 0.009 4.301 4.320 -0.047 0.000 0.280 144 K C -0.770 175.608 176.600 -0.371 0.000 1.013 144 K CA -0.286 55.840 56.287 -0.269 0.000 1.029 144 K CB 0.078 32.127 32.500 -0.751 0.000 0.902 144 K HN 0.720 nan 8.250 nan 0.000 0.481 145 Y N 5.168 125.139 120.300 -0.549 0.000 2.442 145 Y HA 0.211 4.733 4.550 -0.047 0.000 0.330 145 Y C -1.310 174.098 175.900 -0.820 0.000 1.129 145 Y CA 0.243 58.013 58.100 -0.551 0.000 1.365 145 Y CB 0.253 38.377 38.460 -0.560 0.000 1.233 145 Y HN 0.426 nan 8.280 nan 0.000 0.529 146 F N 3.247 122.476 119.950 -1.202 0.000 2.596 146 F HA 0.329 4.827 4.527 -0.047 0.000 0.311 146 F C -0.250 175.013 175.800 -0.894 0.000 1.116 146 F CA -1.039 56.416 58.000 -0.909 0.000 0.957 146 F CB 1.643 40.398 39.000 -0.409 0.000 1.250 146 F HN 0.507 nan 8.300 nan 0.000 0.444 147 S N 1.261 116.707 115.700 -0.422 0.000 2.592 147 S HA 0.328 4.770 4.470 -0.047 0.000 0.271 147 S C -0.348 174.338 174.600 0.145 0.000 1.326 147 S CA -0.711 57.401 58.200 -0.147 0.000 1.024 147 S CB 0.274 63.468 63.200 -0.009 0.000 0.921 147 S HN 0.495 nan 8.310 nan 0.000 0.527 148 H N 0.550 119.664 119.070 0.073 0.000 2.972 148 H HA 0.193 4.721 4.556 -0.047 0.000 0.343 148 H C -0.697 174.743 175.328 0.186 0.000 1.054 148 H CA -0.148 55.971 56.048 0.118 0.000 1.412 148 H CB 0.006 29.818 29.762 0.084 0.000 1.385 148 H HN 0.832 nan 8.280 nan 0.000 0.600 149 W N 3.752 125.111 121.300 0.097 0.000 2.647 149 W HA 0.252 4.884 4.660 -0.045 0.000 0.328 149 W C -0.494 176.035 176.519 0.017 0.000 1.018 149 W CA -0.758 56.608 57.345 0.036 0.000 1.245 149 W CB 0.577 30.032 29.460 -0.009 0.000 1.356 149 W HN 0.650 nan 8.180 nan 0.000 0.443 150 N N 5.003 123.357 118.700 -0.577 0.000 2.735 150 N HA -0.296 4.417 4.740 -0.047 0.000 0.248 150 N C 0.030 175.380 175.510 -0.267 0.000 1.083 150 N CA 1.726 54.409 53.050 -0.611 0.000 0.703 150 N CB -1.291 36.508 38.487 -1.147 0.000 1.005 150 N HN 0.671 nan 8.380 nan 0.000 0.550 151 N N -2.438 116.191 118.700 -0.118 0.000 2.753 151 N HA -0.241 4.471 4.740 -0.047 0.000 0.251 151 N C -0.496 174.976 175.510 -0.064 0.000 1.097 151 N CA 1.235 54.249 53.050 -0.061 0.000 0.786 151 N CB -0.784 37.661 38.487 -0.069 0.000 1.137 151 N HN 0.603 nan 8.380 nan 0.000 0.566 152 R N 0.175 120.670 120.500 -0.007 0.000 2.540 152 R HA 0.667 4.979 4.340 -0.047 0.000 0.287 152 R C -0.122 176.172 176.300 -0.009 0.000 0.980 152 R CA -0.630 55.485 56.100 0.025 0.000 0.966 152 R CB 1.849 32.241 30.300 0.152 0.000 1.106 152 R HN -0.145 nan 8.270 nan 0.000 0.480 153 V N 3.129 123.004 119.914 -0.066 0.000 2.604 153 V HA 0.278 4.370 4.120 -0.047 0.000 0.305 153 V C -0.767 175.361 176.094 0.058 0.000 1.043 153 V CA -0.836 61.418 62.300 -0.077 0.000 0.888 153 V CB 1.763 33.445 31.823 -0.235 0.000 0.995 153 V HN 0.566 nan 8.190 nan 0.000 0.429 154 F N 5.385 125.359 119.950 0.040 0.000 2.444 154 F HA 0.412 4.911 4.527 -0.048 0.000 0.360 154 F C 0.903 176.756 175.800 0.088 0.000 1.106 154 F CA -0.088 57.947 58.000 0.059 0.000 1.170 154 F CB 1.342 40.466 39.000 0.208 0.000 1.113 154 F HN 0.329 nan 8.300 nan 0.000 0.521 155 V N 3.442 123.019 119.914 -0.561 0.000 3.528 155 V HA 0.385 4.477 4.120 -0.047 0.000 0.294 155 V C 1.002 176.776 176.094 -0.534 0.000 1.404 155 V CA 0.175 62.244 62.300 -0.384 0.000 1.065 155 V CB -0.389 31.308 31.823 -0.211 0.000 0.904 155 V HN 1.220 nan 8.190 nan 0.000 0.435 156 G N 1.292 109.393 108.800 -1.165 0.000 2.369 156 G HA2 -0.160 3.772 3.960 -0.047 0.000 0.286 156 G HA3 -0.160 3.772 3.960 -0.047 0.000 0.286 156 G C 0.998 175.754 174.900 -0.240 0.000 0.938 156 G CA 0.758 45.491 45.100 -0.611 0.000 1.271 156 G HN 1.409 nan 8.290 nan 0.000 0.488 157 A N 0.794 123.478 122.820 -0.228 0.000 1.877 157 A HA 0.018 4.310 4.320 -0.047 0.000 0.216 157 A C 2.659 180.191 177.584 -0.087 0.000 1.186 157 A CA 2.741 54.691 52.037 -0.145 0.000 0.620 157 A CB -0.629 18.301 19.000 -0.117 0.000 0.822 157 A HN 1.648 nan 8.150 nan 0.000 0.443 158 T N -3.741 110.796 114.554 -0.029 0.000 3.081 158 T HA 0.092 4.414 4.350 -0.047 0.000 0.255 158 T C 0.284 175.007 174.700 0.040 0.000 1.113 158 T CA 0.983 63.091 62.100 0.014 0.000 1.082 158 T CB 0.032 68.936 68.868 0.060 0.000 0.939 158 T HN 0.258 nan 8.240 nan 0.000 0.506 159 D N 0.769 121.203 120.400 0.057 0.000 2.443 159 D HA 0.351 4.963 4.640 -0.047 0.000 0.281 159 D C -0.666 175.689 176.300 0.091 0.000 1.210 159 D CA -0.411 53.678 54.000 0.148 0.000 0.875 159 D CB 0.612 41.603 40.800 0.319 0.000 1.125 159 D HN 0.121 nan 8.370 nan 0.000 0.503 160 S N 0.873 116.467 115.700 -0.177 0.000 2.740 160 S HA 0.451 4.894 4.470 -0.047 0.000 0.244 160 S C 1.347 175.874 174.600 -0.120 0.000 1.101 160 S CA 0.244 58.323 58.200 -0.202 0.000 1.123 160 S CB -0.023 62.881 63.200 -0.493 0.000 1.012 160 S HN 0.407 nan 8.310 nan 0.000 0.491 161 A N 0.628 123.392 122.820 -0.092 0.000 1.883 161 A HA -0.027 4.265 4.320 -0.047 0.000 0.217 161 A C 2.039 179.568 177.584 -0.092 0.000 1.186 161 A CA 1.992 53.979 52.037 -0.084 0.000 0.624 161 A CB -0.885 18.042 19.000 -0.122 0.000 0.822 161 A HN 0.509 nan 8.150 nan 0.000 0.444 162 V N 0.358 120.205 119.914 -0.111 0.000 2.295 162 V HA -0.169 3.923 4.120 -0.047 0.000 0.246 162 V C -0.069 175.995 176.094 -0.049 0.000 1.049 162 V CA 2.602 64.833 62.300 -0.115 0.000 1.024 162 V CB -1.389 30.371 31.823 -0.105 0.000 0.648 162 V HN 0.361 nan 8.190 nan 0.000 0.447 163 P HA -0.121 nan 4.420 nan 0.000 0.215 163 P C 1.858 179.172 177.300 0.023 0.000 1.153 163 P CA 1.588 64.687 63.100 -0.002 0.000 0.853 163 P CB -0.169 31.532 31.700 0.001 0.000 0.788 164 C N -0.611 118.727 119.300 0.062 0.000 2.413 164 C HA -0.128 4.304 4.460 -0.047 0.000 0.276 164 C C 2.882 177.954 174.990 0.138 0.000 1.236 164 C CA 1.475 60.617 59.018 0.205 0.000 1.735 164 C CB -1.803 26.048 27.740 0.185 0.000 2.031 164 C HN 0.231 nan 8.230 nan 0.000 0.474 165 A N -0.208 122.631 122.820 0.031 0.000 1.969 165 A HA -0.156 4.136 4.320 -0.047 0.000 0.218 165 A C 2.108 179.696 177.584 0.007 0.000 1.169 165 A CA 1.753 53.788 52.037 -0.005 0.000 0.635 165 A CB -0.536 18.416 19.000 -0.081 0.000 0.810 165 A HN 0.639 nan 8.150 nan 0.000 0.445 166 M N -1.448 118.157 119.600 0.008 0.000 2.175 166 M HA -0.098 4.354 4.480 -0.047 0.000 0.264 166 M C 2.343 178.655 176.300 0.019 0.000 1.063 166 M CA 1.571 56.882 55.300 0.018 0.000 1.119 166 M CB -0.385 32.224 32.600 0.014 0.000 1.377 166 M HN 0.401 nan 8.290 nan 0.000 0.415 167 M N -0.126 119.483 119.600 0.015 0.000 2.132 167 M HA -0.150 4.302 4.480 -0.047 0.000 0.263 167 M C 2.029 178.341 176.300 0.019 0.000 1.065 167 M CA 1.443 56.739 55.300 -0.007 0.000 1.122 167 M CB -0.253 32.294 32.600 -0.090 0.000 1.365 167 M HN 0.258 nan 8.290 nan 0.000 0.411 168 L N -0.437 120.809 121.223 0.039 0.000 2.093 168 L HA -0.183 4.129 4.340 -0.047 0.000 0.208 168 L C 2.464 179.321 176.870 -0.021 0.000 1.085 168 L CA 1.023 55.843 54.840 -0.035 0.000 0.755 168 L CB -0.570 41.432 42.059 -0.094 0.000 0.904 168 L HN 0.268 nan 8.230 nan 0.000 0.435 169 E N 0.924 121.130 120.200 0.010 0.000 2.106 169 E HA -0.228 4.094 4.350 -0.047 0.000 0.192 169 E C 2.113 178.741 176.600 0.048 0.000 0.984 169 E CA 1.110 57.529 56.400 0.031 0.000 0.806 169 E CB -0.274 29.453 29.700 0.046 0.000 0.750 169 E HN 0.415 nan 8.360 nan 0.000 0.458 170 L N -0.339 120.914 121.223 0.049 0.000 2.093 170 L HA -0.050 4.262 4.340 -0.047 0.000 0.208 170 L C 2.279 179.212 176.870 0.105 0.000 1.085 170 L CA 1.621 56.504 54.840 0.073 0.000 0.755 170 L CB -0.465 41.635 42.059 0.067 0.000 0.904 170 L HN 0.252 nan 8.230 nan 0.000 0.435 171 A N 0.001 122.877 122.820 0.094 0.000 1.902 171 A HA -0.246 4.046 4.320 -0.047 0.000 0.217 171 A C 2.471 180.154 177.584 0.165 0.000 1.181 171 A CA 1.757 53.903 52.037 0.181 0.000 0.623 171 A CB -0.657 18.342 19.000 -0.002 0.000 0.818 171 A HN 0.520 nan 8.150 nan 0.000 0.443 172 R N -0.371 120.179 120.500 0.082 0.000 2.070 172 R HA -0.105 4.207 4.340 -0.047 0.000 0.232 172 R C 2.370 178.719 176.300 0.081 0.000 1.138 172 R CA 1.540 57.684 56.100 0.073 0.000 0.936 172 R CB -0.509 29.814 30.300 0.039 0.000 0.839 172 R HN 0.414 nan 8.270 nan 0.000 0.429 173 A N 1.009 123.874 122.820 0.075 0.000 1.940 173 A HA -0.112 4.180 4.320 -0.047 0.000 0.219 173 A C 1.998 179.627 177.584 0.074 0.000 1.176 173 A CA 1.305 53.384 52.037 0.070 0.000 0.631 173 A CB -0.333 18.708 19.000 0.069 0.000 0.814 173 A HN 0.394 nan 8.150 nan 0.000 0.446 174 L N -0.880 120.399 121.223 0.093 0.000 2.667 174 L HA 0.073 4.385 4.340 -0.047 0.000 0.232 174 L C 1.566 178.490 176.870 0.090 0.000 1.138 174 L CA 0.212 55.104 54.840 0.088 0.000 0.921 174 L CB -0.208 41.910 42.059 0.098 0.000 1.180 174 L HN 0.255 nan 8.230 nan 0.000 0.487 175 D N 1.730 122.193 120.400 0.106 0.000 2.154 175 D HA -0.294 4.318 4.640 -0.047 0.000 0.190 175 D C 2.127 178.460 176.300 0.055 0.000 1.003 175 D CA 1.691 55.756 54.000 0.108 0.000 0.849 175 D CB 0.230 41.097 40.800 0.112 0.000 0.942 175 D HN 0.194 nan 8.370 nan 0.000 0.446 176 K N 0.079 120.505 120.400 0.043 0.000 2.063 176 K HA -0.179 4.113 4.320 -0.047 0.000 0.208 176 K C 2.039 178.646 176.600 0.012 0.000 1.048 176 K CA 1.317 57.618 56.287 0.024 0.000 0.928 176 K CB 0.045 32.560 32.500 0.024 0.000 0.713 176 K HN 0.074 nan 8.250 nan 0.000 0.442 177 K N 0.413 120.824 120.400 0.019 0.000 2.103 177 K HA -0.054 4.238 4.320 -0.047 0.000 0.204 177 K C 2.136 178.729 176.600 -0.011 0.000 1.052 177 K CA 1.134 57.427 56.287 0.010 0.000 0.945 177 K CB -0.065 32.449 32.500 0.023 0.000 0.722 177 K HN 0.144 nan 8.250 nan 0.000 0.443 178 L N 0.894 122.108 121.223 -0.016 0.000 2.141 178 L HA -0.160 4.152 4.340 -0.047 0.000 0.209 178 L C 2.369 179.165 176.870 -0.123 0.000 1.094 178 L CA 0.369 55.160 54.840 -0.081 0.000 0.763 178 L CB -0.443 41.560 42.059 -0.094 0.000 0.908 178 L HN 0.156 nan 8.230 nan 0.000 0.437 179 L N 0.384 121.558 121.223 -0.082 0.000 2.081 179 L HA -0.244 4.068 4.340 -0.047 0.000 0.212 179 L C 2.720 179.547 176.870 -0.071 0.000 1.080 179 L CA 2.150 56.942 54.840 -0.079 0.000 0.754 179 L CB -0.580 41.457 42.059 -0.036 0.000 0.893 179 L HN 0.381 nan 8.230 nan 0.000 0.433 180 S N -1.571 114.098 115.700 -0.053 0.000 2.500 180 S HA -0.124 4.318 4.470 -0.047 0.000 0.239 180 S C 1.795 176.361 174.600 -0.057 0.000 0.989 180 S CA 1.105 59.279 58.200 -0.043 0.000 0.951 180 S CB -0.813 62.371 63.200 -0.026 0.000 0.759 180 S HN 0.559 nan 8.310 nan 0.000 0.523 181 L N 0.396 121.568 121.223 -0.084 0.000 2.492 181 L HA 0.235 4.547 4.340 -0.047 0.000 0.223 181 L C 1.567 178.378 176.870 -0.098 0.000 1.132 181 L CA 0.173 54.955 54.840 -0.096 0.000 0.850 181 L CB -0.236 41.744 42.059 -0.132 0.000 0.966 181 L HN 0.295 nan 8.230 nan 0.000 0.454 190 D N 2.166 122.506 120.400 -0.099 0.000 2.608 190 D HA 0.314 4.926 4.640 -0.047 0.000 0.224 190 D C -0.875 175.310 176.300 -0.191 0.000 1.123 190 D CA -0.009 53.904 54.000 -0.146 0.000 1.030 190 D CB -0.269 40.425 40.800 -0.177 0.000 1.093 190 D HN 0.300 nan 8.370 nan 0.000 0.497 191 L N 1.284 122.390 121.223 -0.195 0.000 2.385 191 L HA 0.625 4.937 4.340 -0.047 0.000 0.273 191 L C -0.733 175.978 176.870 -0.266 0.000 0.990 191 L CA -0.248 54.445 54.840 -0.245 0.000 0.821 191 L CB 1.844 43.774 42.059 -0.214 0.000 1.279 191 L HN 0.073 nan 8.230 nan 0.000 0.412 192 S N 3.231 118.680 115.700 -0.417 0.000 2.971 192 S HA 0.789 5.231 4.470 -0.047 0.000 0.320 192 S C -1.668 172.847 174.600 -0.143 0.000 1.111 192 S CA -0.518 57.508 58.200 -0.291 0.000 0.870 192 S CB 1.027 64.065 63.200 -0.269 0.000 1.331 192 S HN 0.717 nan 8.310 nan 0.000 0.635 193 L N 2.062 123.293 121.223 0.013 0.000 2.346 193 L HA 0.692 5.004 4.340 -0.047 0.000 0.274 193 L C -0.720 176.299 176.870 0.248 0.000 1.007 193 L CA -0.004 54.899 54.840 0.106 0.000 0.818 193 L CB 1.654 43.745 42.059 0.054 0.000 1.284 193 L HN 0.751 nan 8.230 nan 0.000 0.424 194 Q N 3.869 123.783 119.800 0.191 0.000 2.359 194 Q HA 0.664 4.976 4.340 -0.047 0.000 0.274 194 Q C -2.113 173.904 176.000 0.028 0.000 1.074 194 Q CA -0.707 55.176 55.803 0.134 0.000 0.810 194 Q CB 2.011 30.715 28.738 -0.057 0.000 1.342 194 Q HN 0.733 nan 8.270 nan 0.000 0.427 195 L N 4.464 125.676 121.223 -0.019 0.000 2.362 195 L HA 0.621 4.934 4.340 -0.047 0.000 0.275 195 L C -0.752 175.898 176.870 -0.366 0.000 0.998 195 L CA -0.776 53.903 54.840 -0.268 0.000 0.820 195 L CB 1.806 43.658 42.059 -0.345 0.000 1.270 195 L HN 0.588 nan 8.230 nan 0.000 0.415 196 I N 2.523 122.750 120.570 -0.572 0.000 2.465 196 I HA 0.382 4.524 4.170 -0.047 0.000 0.291 196 I C -1.110 174.535 176.117 -0.787 0.000 1.014 196 I CA -0.289 60.646 61.300 -0.608 0.000 1.093 196 I CB 1.984 39.511 38.000 -0.790 0.000 1.267 196 I HN 0.363 nan 8.210 nan 0.000 0.431 197 F N 5.803 125.568 119.950 -0.308 0.000 2.366 197 F HA 0.445 4.944 4.527 -0.046 0.000 0.366 197 F C -0.171 175.718 175.800 0.148 0.000 1.096 197 F CA -0.580 57.381 58.000 -0.065 0.000 1.060 197 F CB 0.604 39.559 39.000 -0.075 0.000 1.282 197 F HN 0.174 nan 8.300 nan 0.000 0.450 198 F N 1.590 121.809 119.950 0.449 0.000 2.459 198 F HA 0.196 4.694 4.527 -0.047 0.000 0.346 198 F C 0.748 176.803 175.800 0.424 0.000 1.128 198 F CA -0.237 58.017 58.000 0.423 0.000 1.268 198 F CB 0.398 39.587 39.000 0.316 0.000 1.161 198 F HN 0.352 nan 8.300 nan 0.000 0.583 199 D N 0.285 121.037 120.400 0.587 0.000 2.326 199 D HA 0.379 4.991 4.640 -0.047 0.000 0.251 199 D C 0.733 177.261 176.300 0.380 0.000 1.023 199 D CA 0.180 54.347 54.000 0.280 0.000 0.966 199 D CB 1.572 42.604 40.800 0.386 0.000 1.156 199 D HN 0.721 nan 8.370 nan 0.000 0.494 200 G N 2.019 111.021 108.800 0.337 0.000 2.283 200 G HA2 -0.306 3.626 3.960 -0.047 0.000 0.280 200 G HA3 -0.306 3.626 3.960 -0.047 0.000 0.280 200 G C 0.931 175.975 174.900 0.240 0.000 1.029 200 G CA 0.869 46.207 45.100 0.397 0.000 0.840 200 G HN 0.590 nan 8.290 nan 0.000 0.505 201 E N 0.027 120.269 120.200 0.069 0.000 2.077 201 E HA -0.098 4.224 4.350 -0.047 0.000 0.193 201 E C 1.050 177.594 176.600 -0.092 0.000 0.989 201 E CA 0.925 57.271 56.400 -0.090 0.000 0.800 201 E CB 0.026 29.485 29.700 -0.401 0.000 0.746 201 E HN 0.687 nan 8.360 nan 0.000 0.452 202 E N 0.546 120.665 120.200 -0.135 0.000 2.383 202 E HA 0.271 4.593 4.350 -0.047 0.000 0.264 202 E C -0.298 176.251 176.600 -0.085 0.000 1.050 202 E CA -0.054 56.275 56.400 -0.117 0.000 0.896 202 E CB 1.069 30.646 29.700 -0.205 0.000 0.982 202 E HN 0.204 nan 8.360 nan 0.000 0.424 203 A N 2.124 124.924 122.820 -0.034 0.000 2.386 203 A HA 0.209 4.501 4.320 -0.047 0.000 0.248 203 A C 0.459 177.964 177.584 -0.132 0.000 1.082 203 A CA -0.225 51.822 52.037 0.017 0.000 0.789 203 A CB 0.060 19.106 19.000 0.077 0.000 1.025 203 A HN 0.627 nan 8.150 nan 0.000 0.490 204 F N 0.433 120.459 119.950 0.126 0.000 2.234 204 F HA 0.030 4.530 4.527 -0.046 0.000 0.296 204 F C 1.335 177.145 175.800 0.017 0.000 1.089 204 F CA 1.134 59.192 58.000 0.096 0.000 1.343 204 F CB -0.148 38.965 39.000 0.190 0.000 1.040 204 F HN 0.390 nan 8.300 nan 0.000 0.498 205 L N -2.114 119.186 121.223 0.129 0.000 2.638 205 L HA 0.246 4.558 4.340 -0.047 0.000 0.205 205 L C 0.291 177.091 176.870 -0.116 0.000 1.696 205 L CA -0.780 54.053 54.840 -0.012 0.000 3.037 205 L CB -0.410 41.661 42.059 0.020 0.000 2.844 205 L HN -0.172 nan 8.230 nan 0.000 0.836 206 H N -1.450 117.659 119.070 0.065 0.000 2.525 206 H HA 0.090 4.618 4.556 -0.046 0.000 0.340 206 H C -1.203 174.218 175.328 0.154 0.000 1.168 206 H CA -0.965 55.158 56.048 0.126 0.000 1.247 206 H CB 1.265 31.120 29.762 0.155 0.000 1.568 206 H HN 0.356 nan 8.280 nan 0.000 0.536 207 W N 2.820 124.264 121.300 0.240 0.000 2.391 207 W HA 0.102 4.737 4.660 -0.042 0.000 0.339 207 W C -0.213 176.367 176.519 0.101 0.000 1.252 207 W CA 0.713 58.146 57.345 0.148 0.000 1.304 207 W CB 0.279 29.840 29.460 0.167 0.000 1.179 207 W HN 0.471 nan 8.180 nan 0.000 0.567 208 S N 4.191 119.089 115.700 -1.337 0.000 2.570 208 S HA 0.470 4.912 4.470 -0.047 0.000 0.270 208 S C -2.301 171.357 174.600 -1.571 0.000 1.149 208 S CA -1.350 55.956 58.200 -1.489 0.000 0.837 208 S CB 2.125 64.979 63.200 -0.576 0.000 1.124 208 S HN 0.267 nan 8.310 nan 0.000 0.465 209 P HA -0.100 nan 4.420 nan 0.000 0.216 209 P C 1.125 178.203 177.300 -0.369 0.000 1.150 209 P CA 1.345 64.152 63.100 -0.488 0.000 0.843 209 P CB 0.105 31.662 31.700 -0.237 0.000 0.787 210 Q N -1.529 118.059 119.800 -0.353 0.000 2.402 210 Q HA 0.010 4.322 4.340 -0.047 0.000 0.206 210 Q C 0.213 176.039 176.000 -0.290 0.000 0.919 210 Q CA 0.774 56.424 55.803 -0.254 0.000 0.923 210 Q CB -0.075 28.576 28.738 -0.146 0.000 1.048 210 Q HN 0.250 nan 8.270 nan 0.000 0.515 211 D N 1.075 121.274 120.400 -0.335 0.000 2.460 211 D HA 0.282 4.894 4.640 -0.047 0.000 0.268 211 D C -1.148 174.978 176.300 -0.290 0.000 1.153 211 D CA -0.240 53.653 54.000 -0.179 0.000 0.929 211 D CB 0.097 40.898 40.800 0.002 0.000 1.015 211 D HN 0.068 nan 8.370 nan 0.000 0.502 212 S N 1.172 116.519 115.700 -0.590 0.000 2.732 212 S HA 0.149 4.591 4.470 -0.047 0.000 0.276 212 S C -0.230 174.107 174.600 -0.438 0.000 0.917 212 S CA -0.857 57.160 58.200 -0.304 0.000 0.985 212 S CB -0.354 62.844 63.200 -0.004 0.000 1.244 212 S HN 0.498 nan 8.310 nan 0.000 0.458 213 L N 0.263 121.370 121.223 -0.192 0.000 3.678 213 L HA -0.281 4.031 4.340 -0.047 0.000 0.425 213 L C 0.912 177.657 176.870 -0.207 0.000 1.240 213 L CA 0.708 55.444 54.840 -0.173 0.000 0.876 213 L CB -2.484 39.481 42.059 -0.157 0.000 1.766 213 L HN 0.820 nan 8.230 nan 0.000 0.917 214 Y N 0.527 120.758 120.300 -0.116 0.000 2.114 214 Y HA -0.161 4.361 4.550 -0.046 0.000 0.284 214 Y C 2.474 178.375 175.900 0.003 0.000 1.143 214 Y CA 2.057 60.041 58.100 -0.193 0.000 1.135 214 Y CB -0.434 37.577 38.460 -0.748 0.000 0.980 214 Y HN 0.391 nan 8.280 nan 0.000 0.499 215 G N -0.828 108.154 108.800 0.304 0.000 2.402 215 G HA2 -0.250 3.682 3.960 -0.047 0.000 0.216 215 G HA3 -0.250 3.682 3.960 -0.047 0.000 0.216 215 G C 1.816 176.867 174.900 0.252 0.000 1.162 215 G CA 1.263 46.641 45.100 0.464 0.000 0.777 215 G HN 0.481 nan 8.290 nan 0.000 0.539 216 S N 0.375 116.037 115.700 -0.063 0.000 2.406 216 S HA 0.036 4.478 4.470 -0.047 0.000 0.228 216 S C 2.218 176.681 174.600 -0.228 0.000 1.020 216 S CA 0.683 58.724 58.200 -0.264 0.000 0.965 216 S CB -0.222 62.547 63.200 -0.718 0.000 0.798 216 S HN 0.405 nan 8.310 nan 0.000 0.488 217 R N 0.296 120.664 120.500 -0.221 0.000 2.075 217 R HA -0.064 4.248 4.340 -0.047 0.000 0.232 217 R C 2.474 178.616 176.300 -0.263 0.000 1.126 217 R CA 1.623 57.569 56.100 -0.256 0.000 0.963 217 R CB -0.622 29.555 30.300 -0.205 0.000 0.858 217 R HN 0.656 nan 8.270 nan 0.000 0.435 218 H N 0.818 119.670 119.070 -0.363 0.000 2.293 218 H HA -0.121 4.407 4.556 -0.047 0.000 0.300 218 H C 1.893 177.011 175.328 -0.350 0.000 1.082 218 H CA 1.642 57.376 56.048 -0.522 0.000 1.308 218 H CB -0.176 28.813 29.762 -1.289 0.000 1.375 218 H HN 0.053 nan 8.280 nan 0.000 0.495 219 L N 0.459 121.542 121.223 -0.234 0.000 2.056 219 L HA 0.016 4.328 4.340 -0.047 0.000 0.207 219 L C 2.499 179.270 176.870 -0.165 0.000 1.078 219 L CA 1.898 56.688 54.840 -0.084 0.000 0.749 219 L CB -1.338 40.954 42.059 0.388 0.000 0.901 219 L HN 0.456 nan 8.230 nan 0.000 0.433 220 A N -0.583 121.989 122.820 -0.413 0.000 1.908 220 A HA -0.142 4.151 4.320 -0.047 0.000 0.218 220 A C 2.436 179.759 177.584 -0.435 0.000 1.181 220 A CA 1.898 53.470 52.037 -0.774 0.000 0.627 220 A CB -1.127 17.062 19.000 -1.352 0.000 0.818 220 A HN 0.540 nan 8.150 nan 0.000 0.445 221 A N -0.520 122.069 122.820 -0.386 0.000 1.930 221 A HA -0.121 4.171 4.320 -0.047 0.000 0.217 221 A C 2.126 179.553 177.584 -0.261 0.000 1.175 221 A CA 1.879 53.741 52.037 -0.292 0.000 0.627 221 A CB -0.395 18.447 19.000 -0.264 0.000 0.815 221 A HN 0.559 nan 8.150 nan 0.000 0.443 222 K N -0.797 119.403 120.400 -0.333 0.000 2.057 222 K HA -0.054 4.238 4.320 -0.047 0.000 0.206 222 K C 2.039 178.548 176.600 -0.152 0.000 1.050 222 K CA 1.547 57.673 56.287 -0.268 0.000 0.935 222 K CB -0.234 32.038 32.500 -0.379 0.000 0.715 222 K HN 0.483 nan 8.250 nan 0.000 0.439 223 M N 0.070 119.593 119.600 -0.128 0.000 2.175 223 M HA -0.089 4.363 4.480 -0.047 0.000 0.264 223 M C 2.206 178.447 176.300 -0.099 0.000 1.063 223 M CA 1.397 56.657 55.300 -0.068 0.000 1.119 223 M CB -0.102 32.508 32.600 0.018 0.000 1.377 223 M HN 0.247 nan 8.290 nan 0.000 0.415 224 A N -0.049 122.685 122.820 -0.142 0.000 2.067 224 A HA -0.086 4.206 4.320 -0.047 0.000 0.219 224 A C 1.988 179.497 177.584 -0.125 0.000 1.158 224 A CA 1.737 53.676 52.037 -0.162 0.000 0.661 224 A CB -0.523 18.376 19.000 -0.169 0.000 0.801 224 A HN 0.557 nan 8.150 nan 0.000 0.452 225 S N -1.718 113.923 115.700 -0.099 0.000 2.602 225 S HA 0.240 4.682 4.470 -0.047 0.000 0.240 225 S C 0.103 174.684 174.600 -0.031 0.000 0.992 225 S CA -0.139 58.025 58.200 -0.061 0.000 0.971 225 S CB -0.054 63.106 63.200 -0.066 0.000 0.855 225 S HN 0.155 nan 8.310 nan 0.000 0.481 226 T N 4.846 119.386 114.554 -0.023 0.000 2.772 226 T HA 0.478 4.800 4.350 -0.047 0.000 0.288 226 T C -2.926 171.813 174.700 0.065 0.000 0.994 226 T CA -1.489 60.622 62.100 0.018 0.000 0.951 226 T CB 1.438 70.315 68.868 0.014 0.000 0.933 226 T HN 0.054 nan 8.240 nan 0.000 0.447 227 P HA 0.228 nan 4.420 nan 0.000 0.266 227 P C -0.806 176.620 177.300 0.210 0.000 1.195 227 P CA 0.050 63.230 63.100 0.133 0.000 0.768 227 P CB 0.345 32.103 31.700 0.097 0.000 0.838 228 H N 2.579 121.740 119.070 0.151 0.000 3.029 228 H HA 0.387 4.915 4.556 -0.046 0.000 0.358 228 H C -2.804 172.690 175.328 0.275 0.000 1.129 228 H CA -1.939 54.209 56.048 0.168 0.000 1.230 228 H CB 1.623 31.488 29.762 0.170 0.000 1.827 228 H HN 0.205 nan 8.280 nan 0.000 0.530 229 P HA 0.179 nan 4.420 nan 0.000 0.275 229 P C -2.606 174.582 177.300 -0.187 0.000 1.266 229 P CA -1.593 61.075 63.100 -0.720 0.000 0.793 229 P CB -0.146 31.186 31.700 -0.612 0.000 1.074 230 P HA -0.015 nan 4.420 nan 0.000 0.260 230 P C 1.038 178.330 177.300 -0.012 0.000 1.172 230 P CA 1.912 65.007 63.100 -0.010 0.000 0.760 230 P CB -0.550 31.149 31.700 -0.002 0.000 0.773 231 G N 2.099 110.908 108.800 0.016 0.000 2.217 231 G HA2 -0.193 3.739 3.960 -0.047 0.000 0.246 231 G HA3 -0.193 3.739 3.960 -0.047 0.000 0.246 231 G C 0.482 175.403 174.900 0.035 0.000 0.990 231 G CA -0.064 45.048 45.100 0.020 0.000 0.627 231 G HN 0.843 nan 8.290 nan 0.000 0.522 232 A N 0.100 122.950 122.820 0.050 0.000 2.520 232 A HA 0.601 4.893 4.320 -0.047 0.000 0.235 232 A C 1.383 179.020 177.584 0.088 0.000 1.065 232 A CA 1.232 53.324 52.037 0.092 0.000 0.764 232 A CB 0.155 19.246 19.000 0.152 0.000 1.002 232 A HN 0.506 nan 8.150 nan 0.000 0.502 233 R N 1.666 122.219 120.500 0.088 0.000 2.112 233 R HA 0.072 4.384 4.340 -0.047 0.000 0.216 233 R C 1.304 177.649 176.300 0.075 0.000 1.080 233 R CA 1.043 57.184 56.100 0.069 0.000 0.996 233 R CB 0.317 30.649 30.300 0.054 0.000 0.902 233 R HN 0.788 nan 8.270 nan 0.000 0.449 234 G N 0.737 109.592 108.800 0.092 0.000 4.385 234 G HA2 0.050 3.983 3.960 -0.047 0.000 0.283 234 G HA3 0.050 3.983 3.960 -0.047 0.000 0.283 234 G C -0.232 174.748 174.900 0.134 0.000 1.020 234 G CA -0.192 44.959 45.100 0.086 0.000 0.790 234 G HN 0.210 nan 8.290 nan 0.000 0.420 235 T N -1.053 113.634 114.554 0.222 0.000 2.887 235 T HA 0.730 5.052 4.350 -0.047 0.000 0.288 235 T C 0.040 174.989 174.700 0.415 0.000 1.021 235 T CA -0.305 62.055 62.100 0.433 0.000 1.000 235 T CB 2.144 71.225 68.868 0.355 0.000 1.034 235 T HN 0.434 nan 8.240 nan 0.000 0.467 236 S N 1.526 117.406 115.700 0.299 0.000 2.726 236 S HA 0.360 4.802 4.470 -0.047 0.000 0.308 236 S C 1.068 175.721 174.600 0.088 0.000 1.115 236 S CA -0.956 57.246 58.200 0.003 0.000 0.965 236 S CB 1.525 64.536 63.200 -0.316 0.000 1.145 236 S HN 0.753 nan 8.310 nan 0.000 0.532 237 Q N -0.163 119.665 119.800 0.047 0.000 2.135 237 Q HA -0.048 4.264 4.340 -0.047 0.000 0.204 237 Q C 1.853 177.845 176.000 -0.013 0.000 0.981 237 Q CA 1.512 57.290 55.803 -0.041 0.000 0.856 237 Q CB -0.582 28.090 28.738 -0.110 0.000 0.902 237 Q HN 0.638 nan 8.270 nan 0.000 0.425 238 L N -0.369 120.809 121.223 -0.075 0.000 2.083 238 L HA -0.229 4.083 4.340 -0.047 0.000 0.209 238 L C 1.981 178.872 176.870 0.034 0.000 1.083 238 L CA 1.558 56.377 54.840 -0.034 0.000 0.752 238 L CB -0.632 41.361 42.059 -0.111 0.000 0.899 238 L HN 0.423 nan 8.230 nan 0.000 0.433 239 H N -1.193 117.934 119.070 0.095 0.000 2.489 239 H HA -0.084 4.444 4.556 -0.047 0.000 0.293 239 H C 2.180 177.612 175.328 0.172 0.000 1.066 239 H CA 0.563 56.635 56.048 0.040 0.000 1.305 239 H CB -0.052 29.662 29.762 -0.080 0.000 1.386 239 H HN 0.385 nan 8.280 nan 0.000 0.551 240 G N 0.206 109.263 108.800 0.428 0.000 2.572 240 G HA2 -0.045 3.887 3.960 -0.047 0.000 0.216 240 G HA3 -0.045 3.887 3.960 -0.047 0.000 0.216 240 G C 0.537 175.613 174.900 0.293 0.000 1.133 240 G CA -0.198 45.220 45.100 0.529 0.000 0.791 240 G HN 0.196 nan 8.290 nan 0.000 0.538 241 M N 1.454 121.162 119.600 0.179 0.000 2.193 241 M HA 0.192 4.644 4.480 -0.047 0.000 0.342 241 M C 0.433 176.791 176.300 0.097 0.000 1.413 241 M CA -0.304 55.057 55.300 0.102 0.000 1.191 241 M CB 1.306 33.942 32.600 0.061 0.000 1.633 241 M HN -0.080 nan 8.290 nan 0.000 0.458 242 D N 2.085 122.527 120.400 0.070 0.000 2.117 242 D HA 0.038 4.650 4.640 -0.047 0.000 0.197 242 D C -0.299 176.014 176.300 0.021 0.000 0.987 242 D CA 1.342 55.384 54.000 0.069 0.000 0.829 242 D CB 0.375 41.201 40.800 0.043 0.000 0.961 242 D HN 0.369 nan 8.370 nan 0.000 0.460 243 L N -0.629 120.539 121.223 -0.093 0.000 2.592 243 L HA 0.359 4.671 4.340 -0.047 0.000 0.258 243 L C -2.223 174.558 176.870 -0.149 0.000 0.926 243 L CA -0.874 53.898 54.840 -0.114 0.000 0.885 243 L CB 1.639 43.541 42.059 -0.262 0.000 1.380 243 L HN -0.169 nan 8.230 nan 0.000 0.415 244 L N 5.626 126.790 121.223 -0.099 0.000 2.276 244 L HA 0.669 4.981 4.340 -0.047 0.000 0.286 244 L C -1.136 175.669 176.870 -0.108 0.000 1.024 244 L CA -0.220 54.538 54.840 -0.135 0.000 0.826 244 L CB 1.438 43.408 42.059 -0.148 0.000 1.211 244 L HN 0.395 nan 8.230 nan 0.000 0.422 245 V N 6.756 126.580 119.914 -0.149 0.000 2.334 245 V HA 0.316 4.408 4.120 -0.047 0.000 0.267 245 V C -0.056 175.972 176.094 -0.110 0.000 1.040 245 V CA -0.412 61.798 62.300 -0.149 0.000 0.866 245 V CB 1.030 32.717 31.823 -0.226 0.000 1.019 245 V HN 0.644 nan 8.190 nan 0.000 0.468 246 L N 6.774 127.962 121.223 -0.058 0.000 2.287 246 L HA 0.611 4.923 4.340 -0.047 0.000 0.287 246 L C -0.781 176.087 176.870 -0.003 0.000 1.022 246 L CA -0.113 54.720 54.840 -0.010 0.000 0.814 246 L CB 1.206 43.294 42.059 0.047 0.000 1.217 246 L HN 0.449 nan 8.230 nan 0.000 0.420 247 L N 5.284 126.512 121.223 0.008 0.000 2.295 247 L HA 0.677 4.989 4.340 -0.047 0.000 0.285 247 L C -0.498 176.422 176.870 0.083 0.000 1.035 247 L CA -0.032 54.828 54.840 0.033 0.000 0.806 247 L CB 1.452 43.510 42.059 -0.002 0.000 1.214 247 L HN 0.550 nan 8.230 nan 0.000 0.426 248 D N 2.019 122.485 120.400 0.110 0.000 2.654 248 D HA 0.476 5.088 4.640 -0.047 0.000 0.231 248 D C -0.331 176.023 176.300 0.090 0.000 1.239 248 D CA -0.460 53.611 54.000 0.118 0.000 0.790 248 D CB 1.546 42.447 40.800 0.169 0.000 1.480 248 D HN 0.391 nan 8.370 nan 0.000 0.442 249 L N 1.079 122.345 121.223 0.072 0.000 3.634 249 L HA -0.219 4.093 4.340 -0.047 0.000 0.423 249 L C -0.417 176.482 176.870 0.049 0.000 1.253 249 L CA 0.506 55.367 54.840 0.036 0.000 0.885 249 L CB -1.902 40.090 42.059 -0.112 0.000 1.789 249 L HN 0.360 nan 8.230 nan 0.000 0.904 250 I N -0.526 120.087 120.570 0.072 0.000 2.493 250 I HA 0.641 4.783 4.170 -0.047 0.000 0.298 250 I C 1.207 177.349 176.117 0.043 0.000 0.998 250 I CA 0.475 61.825 61.300 0.082 0.000 1.137 250 I CB 1.709 39.789 38.000 0.132 0.000 1.310 250 I HN 0.261 nan 8.210 nan 0.000 0.445 251 G N 3.606 112.426 108.800 0.032 0.000 2.551 251 G HA2 -0.065 3.867 3.960 -0.047 0.000 0.186 251 G HA3 -0.065 3.867 3.960 -0.047 0.000 0.186 251 G C 0.191 175.124 174.900 0.054 0.000 1.002 251 G CA -0.040 45.087 45.100 0.044 0.000 0.723 251 G HN 0.859 nan 8.290 nan 0.000 0.481 252 A N 1.351 124.190 122.820 0.033 0.000 2.296 252 A HA 0.784 5.076 4.320 -0.047 0.000 0.264 252 A C -1.869 175.728 177.584 0.021 0.000 1.097 252 A CA -0.767 51.294 52.037 0.039 0.000 0.811 252 A CB 0.275 19.298 19.000 0.038 0.000 1.072 252 A HN 0.198 nan 8.150 nan 0.000 0.495 253 P HA 0.167 nan 4.420 nan 0.000 0.276 253 P C -0.880 176.440 177.300 0.033 0.000 1.244 253 P CA -0.346 62.782 63.100 0.046 0.000 0.801 253 P CB 0.338 32.071 31.700 0.056 0.000 1.006 254 N N -1.886 116.859 118.700 0.075 0.000 2.725 254 N HA -0.107 4.605 4.740 -0.047 0.000 0.251 254 N C -1.864 173.654 175.510 0.013 0.000 1.031 254 N CA 0.455 53.557 53.050 0.086 0.000 0.720 254 N CB -1.957 36.556 38.487 0.043 0.000 0.930 254 N HN 0.482 nan 8.380 nan 0.000 0.543 255 P HA 0.130 nan 4.420 nan 0.000 0.271 255 P C -0.098 177.048 177.300 -0.256 0.000 1.218 255 P CA 0.299 63.228 63.100 -0.285 0.000 0.780 255 P CB 0.832 32.228 31.700 -0.507 0.000 0.901 256 T N -0.419 113.935 114.554 -0.334 0.000 2.840 256 T HA 0.584 4.906 4.350 -0.047 0.000 0.287 256 T C -0.663 173.908 174.700 -0.215 0.000 0.991 256 T CA -0.606 61.425 62.100 -0.115 0.000 0.964 256 T CB 0.072 68.977 68.868 0.062 0.000 0.954 256 T HN 0.093 nan 8.240 nan 0.000 0.438 257 F N 4.974 124.937 119.950 0.020 0.000 2.404 257 F HA 0.515 5.015 4.527 -0.046 0.000 0.354 257 F C -1.954 173.823 175.800 -0.038 0.000 1.122 257 F CA -2.352 55.665 58.000 0.028 0.000 1.080 257 F CB 1.861 40.916 39.000 0.091 0.000 1.131 257 F HN 0.387 nan 8.300 nan 0.000 0.471 258 P HA 0.089 nan 4.420 nan 0.000 0.280 258 P C -1.091 175.502 177.300 -1.179 0.000 1.272 258 P CA -0.739 61.647 63.100 -1.189 0.000 0.819 258 P CB 1.098 31.739 31.700 -1.765 0.000 1.122 259 N N 0.476 118.326 118.700 -1.416 0.000 2.663 259 N HA 0.118 4.830 4.740 -0.047 0.000 0.250 259 N C 0.622 175.667 175.510 -0.774 0.000 1.129 259 N CA -0.340 51.828 53.050 -1.471 0.000 0.995 259 N CB -0.490 37.196 38.487 -1.335 0.000 1.324 259 N HN 0.205 nan 8.380 nan 0.000 0.512 260 F N 1.901 121.494 119.950 -0.595 0.000 2.186 260 F HA 0.020 4.525 4.527 -0.037 0.000 0.299 260 F C 0.137 175.427 175.800 -0.850 0.000 1.090 260 F CA 0.796 58.324 58.000 -0.786 0.000 1.307 260 F CB 0.097 38.360 39.000 -1.228 0.000 1.019 260 F HN 0.290 nan 8.300 nan 0.000 0.489 261 F N -0.756 119.286 119.950 0.153 0.000 2.547 261 F HA 0.354 4.857 4.527 -0.041 0.000 0.316 261 F C -1.717 174.130 175.800 0.079 0.000 1.121 261 F CA -3.035 55.036 58.000 0.118 0.000 0.911 261 F CB 0.848 39.933 39.000 0.141 0.000 1.179 261 F HN -0.386 nan 8.300 nan 0.000 0.443 262 P HA -0.155 nan 4.420 nan 0.000 0.220 262 P C 0.675 178.073 177.300 0.162 0.000 1.148 262 P CA 1.432 64.621 63.100 0.149 0.000 0.803 262 P CB 0.086 31.850 31.700 0.106 0.000 0.782 263 N N -0.078 118.738 118.700 0.195 0.000 2.449 263 N HA -0.044 4.668 4.740 -0.047 0.000 0.191 263 N C 0.766 176.415 175.510 0.232 0.000 1.161 263 N CA 0.612 53.761 53.050 0.164 0.000 0.863 263 N CB -0.817 37.740 38.487 0.117 0.000 0.980 263 N HN 0.143 nan 8.380 nan 0.000 0.458 264 S N -3.345 112.533 115.700 0.296 0.000 2.960 264 S HA 0.523 4.965 4.470 -0.047 0.000 0.256 264 S C 1.401 176.217 174.600 0.360 0.000 1.017 264 S CA -0.120 58.322 58.200 0.404 0.000 1.144 264 S CB -0.049 63.413 63.200 0.437 0.000 1.109 264 S HN 0.297 nan 8.310 nan 0.000 0.638 265 A N 3.756 126.716 122.820 0.233 0.000 1.940 265 A HA -0.148 4.144 4.320 -0.047 0.000 0.219 265 A C 2.303 179.989 177.584 0.170 0.000 1.176 265 A CA 1.616 53.764 52.037 0.184 0.000 0.631 265 A CB -0.765 18.291 19.000 0.092 0.000 0.814 265 A HN 0.770 nan 8.150 nan 0.000 0.446 266 R N -1.978 118.540 120.500 0.029 0.000 2.189 266 R HA -0.128 4.184 4.340 -0.047 0.000 0.223 266 R C 1.770 177.964 176.300 -0.177 0.000 1.092 266 R CA 1.347 57.360 56.100 -0.145 0.000 0.989 266 R CB -0.521 29.578 30.300 -0.336 0.000 0.876 266 R HN 0.665 nan 8.270 nan 0.000 0.457 267 W N 0.076 121.534 121.300 0.263 0.000 2.523 267 W HA 0.110 4.742 4.660 -0.047 0.000 0.278 267 W C 1.877 178.554 176.519 0.264 0.000 1.236 267 W CA -0.429 57.124 57.345 0.348 0.000 1.306 267 W CB -0.192 29.532 29.460 0.439 0.000 1.101 267 W HN -0.024 nan 8.180 nan 0.000 0.577 268 F N 1.919 122.022 119.950 0.255 0.000 2.134 268 F HA -0.191 4.306 4.527 -0.049 0.000 0.299 268 F C 2.055 177.890 175.800 0.059 0.000 1.097 268 F CA 1.974 60.030 58.000 0.093 0.000 1.264 268 F CB -0.364 38.696 39.000 0.099 0.000 1.001 268 F HN -0.143 nan 8.300 nan 0.000 0.479 269 E N -0.287 120.051 120.200 0.230 0.000 2.110 269 E HA -0.210 4.113 4.350 -0.047 0.000 0.193 269 E C 2.253 178.864 176.600 0.019 0.000 0.988 269 E CA 0.758 57.217 56.400 0.098 0.000 0.804 269 E CB -0.081 29.674 29.700 0.092 0.000 0.745 269 E HN 0.247 nan 8.360 nan 0.000 0.458 270 R N 0.559 121.117 120.500 0.096 0.000 2.075 270 R HA -0.080 4.232 4.340 -0.047 0.000 0.232 270 R C 2.438 178.790 176.300 0.086 0.000 1.126 270 R CA 0.805 56.994 56.100 0.149 0.000 0.963 270 R CB -0.872 29.645 30.300 0.362 0.000 0.858 270 R HN 0.264 nan 8.270 nan 0.000 0.435 271 L N 1.055 122.247 121.223 -0.051 0.000 2.013 271 L HA -0.273 4.039 4.340 -0.047 0.000 0.212 271 L C 2.648 179.301 176.870 -0.363 0.000 1.073 271 L CA 1.657 56.239 54.840 -0.429 0.000 0.753 271 L CB -0.529 40.786 42.059 -1.241 0.000 0.890 271 L HN 0.273 nan 8.230 nan 0.000 0.432 272 Q N -0.540 119.060 119.800 -0.333 0.000 2.096 272 Q HA -0.219 4.093 4.340 -0.047 0.000 0.204 272 Q C 2.420 178.443 176.000 0.040 0.000 0.982 272 Q CA 1.654 57.406 55.803 -0.084 0.000 0.850 272 Q CB -0.296 28.413 28.738 -0.048 0.000 0.901 272 Q HN 0.590 nan 8.270 nan 0.000 0.422 273 A N 0.859 123.691 122.820 0.021 0.000 1.902 273 A HA -0.166 4.126 4.320 -0.047 0.000 0.217 273 A C 2.031 179.682 177.584 0.112 0.000 1.181 273 A CA 1.118 53.190 52.037 0.060 0.000 0.623 273 A CB -0.568 18.450 19.000 0.030 0.000 0.818 273 A HN 0.291 nan 8.150 nan 0.000 0.443 274 I N -0.751 119.871 120.570 0.086 0.000 2.202 274 I HA -0.241 3.901 4.170 -0.047 0.000 0.242 274 I C 2.579 178.764 176.117 0.114 0.000 1.091 274 I CA 1.739 63.098 61.300 0.098 0.000 1.368 274 I CB -0.351 37.709 38.000 0.100 0.000 1.058 274 I HN 0.552 nan 8.210 nan 0.000 0.410 275 E N 0.590 120.865 120.200 0.126 0.000 2.085 275 E HA -0.348 3.974 4.350 -0.047 0.000 0.194 275 E C 2.165 178.850 176.600 0.143 0.000 0.994 275 E CA 1.810 58.304 56.400 0.156 0.000 0.801 275 E CB -0.146 29.720 29.700 0.276 0.000 0.743 275 E HN 0.555 nan 8.360 nan 0.000 0.453 276 H N -0.122 119.002 119.070 0.091 0.000 2.321 276 H HA -0.123 4.404 4.556 -0.048 0.000 0.300 276 H C 2.062 177.461 175.328 0.119 0.000 1.087 276 H CA 2.093 58.199 56.048 0.096 0.000 1.319 276 H CB 0.063 29.863 29.762 0.064 0.000 1.379 276 H HN 0.143 nan 8.280 nan 0.000 0.501 277 E N 0.255 120.577 120.200 0.203 0.000 2.107 277 E HA -0.083 4.239 4.350 -0.047 0.000 0.191 277 E C 2.270 178.902 176.600 0.054 0.000 0.982 277 E CA 0.997 57.477 56.400 0.134 0.000 0.809 277 E CB -0.288 29.490 29.700 0.130 0.000 0.756 277 E HN 0.575 nan 8.360 nan 0.000 0.459 278 L N 0.275 121.528 121.223 0.049 0.000 2.083 278 L HA -0.212 4.100 4.340 -0.047 0.000 0.209 278 L C 2.732 179.583 176.870 -0.031 0.000 1.083 278 L CA 1.623 56.469 54.840 0.010 0.000 0.752 278 L CB -0.685 41.382 42.059 0.013 0.000 0.899 278 L HN 0.395 nan 8.230 nan 0.000 0.433 279 H N 0.447 119.437 119.070 -0.134 0.000 2.293 279 H HA -0.159 4.372 4.556 -0.043 0.000 0.300 279 H C 2.005 177.270 175.328 -0.105 0.000 1.082 279 H CA 1.605 57.567 56.048 -0.142 0.000 1.308 279 H CB 0.294 29.986 29.762 -0.116 0.000 1.375 279 H HN 0.264 nan 8.280 nan 0.000 0.495 280 E N 0.911 121.081 120.200 -0.050 0.000 2.160 280 E HA -0.121 4.201 4.350 -0.047 0.000 0.195 280 E C 2.504 179.053 176.600 -0.085 0.000 0.991 280 E CA 0.474 56.832 56.400 -0.069 0.000 0.810 280 E CB -0.236 29.448 29.700 -0.028 0.000 0.742 280 E HN 0.533 nan 8.360 nan 0.000 0.466 281 L N -0.226 120.959 121.223 -0.064 0.000 2.610 281 L HA 0.045 4.357 4.340 -0.047 0.000 0.232 281 L C 1.236 178.062 176.870 -0.073 0.000 1.149 281 L CA 0.463 55.274 54.840 -0.048 0.000 0.872 281 L CB -0.354 41.694 42.059 -0.019 0.000 0.992 281 L HN 0.212 nan 8.230 nan 0.000 0.447 282 G N 0.331 109.050 108.800 -0.135 0.000 2.176 282 G HA2 -0.289 3.643 3.960 -0.047 0.000 0.252 282 G HA3 -0.289 3.643 3.960 -0.047 0.000 0.252 282 G C 0.584 175.431 174.900 -0.088 0.000 1.024 282 G CA 0.224 45.243 45.100 -0.134 0.000 0.755 282 G HN 0.381 nan 8.290 nan 0.000 0.507 283 L N -0.813 120.363 121.223 -0.079 0.000 2.607 283 L HA 0.426 4.738 4.340 -0.047 0.000 0.228 283 L C 1.247 178.097 176.870 -0.034 0.000 1.123 283 L CA 0.055 54.871 54.840 -0.040 0.000 0.890 283 L CB -0.001 42.047 42.059 -0.018 0.000 1.103 283 L HN 0.213 nan 8.230 nan 0.000 0.468 284 L N -0.185 120.998 121.223 -0.066 0.000 2.313 284 L HA 0.496 4.808 4.340 -0.047 0.000 0.268 284 L C -0.325 176.559 176.870 0.023 0.000 1.010 284 L CA -0.814 54.001 54.840 -0.043 0.000 0.814 284 L CB 1.798 43.734 42.059 -0.206 0.000 1.304 284 L HN -0.160 nan 8.230 nan 0.000 0.441 285 K N 0.435 120.887 120.400 0.087 0.000 2.270 285 K HA 0.292 4.584 4.320 -0.047 0.000 0.255 285 K C -1.061 175.635 176.600 0.161 0.000 0.936 285 K CA -0.303 56.042 56.287 0.098 0.000 0.809 285 K CB 1.124 33.669 32.500 0.075 0.000 1.131 285 K HN 0.474 nan 8.250 nan 0.000 0.427 286 D N 2.822 123.300 120.400 0.130 0.000 2.803 286 D HA -0.250 4.362 4.640 -0.047 0.000 0.233 286 D C -1.234 175.185 176.300 0.198 0.000 1.182 286 D CA 1.184 55.262 54.000 0.130 0.000 0.726 286 D CB -0.933 39.931 40.800 0.107 0.000 0.987 286 D HN 0.601 nan 8.370 nan 0.000 0.412 287 H N -0.661 118.461 119.070 0.085 0.000 2.894 287 H HA 0.570 5.100 4.556 -0.044 0.000 0.367 287 H C -0.925 174.479 175.328 0.127 0.000 1.144 287 H CA -0.146 55.952 56.048 0.083 0.000 1.180 287 H CB 1.902 31.732 29.762 0.112 0.000 1.758 287 H HN 0.147 nan 8.280 nan 0.000 0.541 288 S N 3.981 119.422 115.700 -0.432 0.000 2.564 288 S HA 0.329 4.771 4.470 -0.047 0.000 0.274 288 S C 0.936 175.191 174.600 -0.574 0.000 1.124 288 S CA -0.916 57.138 58.200 -0.244 0.000 0.869 288 S CB 1.533 64.660 63.200 -0.121 0.000 1.105 288 S HN 0.563 nan 8.310 nan 0.000 0.472 289 L N 0.902 121.819 121.223 -0.510 0.000 2.093 289 L HA -0.038 4.274 4.340 -0.047 0.000 0.208 289 L C 2.612 179.347 176.870 -0.225 0.000 1.085 289 L CA 1.174 55.779 54.840 -0.391 0.000 0.755 289 L CB -0.491 41.389 42.059 -0.299 0.000 0.904 289 L HN 0.747 nan 8.230 nan 0.000 0.435 290 E N 0.384 120.482 120.200 -0.170 0.000 2.110 290 E HA -0.144 4.178 4.350 -0.047 0.000 0.193 290 E C 1.739 178.259 176.600 -0.133 0.000 0.988 290 E CA 1.325 57.659 56.400 -0.111 0.000 0.804 290 E CB -0.163 29.490 29.700 -0.078 0.000 0.745 290 E HN 0.475 nan 8.360 nan 0.000 0.458 291 G N 2.191 110.868 108.800 -0.205 0.000 3.591 291 G HA2 0.043 3.975 3.960 -0.047 0.000 0.282 291 G HA3 0.043 3.975 3.960 -0.047 0.000 0.282 291 G C 0.390 175.088 174.900 -0.338 0.000 1.238 291 G CA -0.534 44.444 45.100 -0.204 0.000 0.993 291 G HN 0.077 nan 8.290 nan 0.000 0.542 292 R N -1.245 119.069 120.500 -0.310 0.000 2.694 292 R HA 0.170 4.482 4.340 -0.047 0.000 0.268 292 R C 0.126 176.346 176.300 -0.133 0.000 1.061 292 R CA -0.222 55.680 56.100 -0.329 0.000 1.133 292 R CB 0.526 30.764 30.300 -0.103 0.000 1.020 292 R HN 0.122 nan 8.270 nan 0.000 0.475 293 Y N 0.397 120.743 120.300 0.077 0.000 2.269 293 Y HA 0.133 4.654 4.550 -0.048 0.000 0.294 293 Y C 0.513 176.337 175.900 -0.125 0.000 1.120 293 Y CA 0.097 58.161 58.100 -0.060 0.000 1.159 293 Y CB -0.081 38.295 38.460 -0.140 0.000 1.024 293 Y HN 0.348 nan 8.280 nan 0.000 0.532 294 F N 2.100 122.259 119.950 0.348 0.000 2.335 294 F HA 0.391 4.890 4.527 -0.047 0.000 0.365 294 F C -0.091 175.874 175.800 0.276 0.000 1.122 294 F CA -0.970 57.161 58.000 0.217 0.000 1.151 294 F CB 0.350 39.204 39.000 -0.243 0.000 1.282 294 F HN -0.111 nan 8.300 nan 0.000 0.513 295 Q N 1.529 121.679 119.800 0.583 0.000 2.316 295 Q HA 0.217 4.529 4.340 -0.047 0.000 0.264 295 Q C -0.399 175.937 176.000 0.559 0.000 0.987 295 Q CA -0.931 55.174 55.803 0.503 0.000 0.852 295 Q CB 1.962 30.975 28.738 0.458 0.000 1.287 295 Q HN 0.400 nan 8.270 nan 0.000 0.448 296 N N 2.601 121.566 118.700 0.441 0.000 3.178 296 N HA 0.036 4.748 4.740 -0.047 0.000 0.300 296 N C -1.645 173.941 175.510 0.126 0.000 1.242 296 N CA -0.023 53.180 53.050 0.254 0.000 1.192 296 N CB -0.128 38.513 38.487 0.256 0.000 1.463 296 N HN 0.373 nan 8.380 nan 0.000 0.539 297 Y N -0.712 119.554 120.300 -0.057 0.000 2.487 297 Y HA 0.702 5.240 4.550 -0.020 0.000 0.337 297 Y C 0.253 176.040 175.900 -0.188 0.000 1.076 297 Y CA -1.730 56.317 58.100 -0.090 0.000 1.115 297 Y CB 0.350 38.773 38.460 -0.061 0.000 1.235 297 Y HN 0.127 nan 8.280 nan 0.000 0.468 298 S N 1.309 116.918 115.700 -0.153 0.000 2.730 298 S HA 0.599 5.041 4.470 -0.047 0.000 0.284 298 S C -1.555 172.924 174.600 -0.202 0.000 1.153 298 S CA -0.617 57.415 58.200 -0.280 0.000 0.995 298 S CB 1.418 64.524 63.200 -0.157 0.000 1.058 298 S HN 0.879 nan 8.310 nan 0.000 0.552 299 Y N -0.278 119.807 120.300 -0.357 0.000 2.317 299 Y HA 0.546 5.066 4.550 -0.051 0.000 0.325 299 Y C 0.608 176.454 175.900 -0.090 0.000 1.066 299 Y CA -0.527 57.442 58.100 -0.218 0.000 1.203 299 Y CB 1.013 39.259 38.460 -0.356 0.000 1.127 299 Y HN 0.807 nan 8.280 nan 0.000 0.451 300 G N 3.080 111.688 108.800 -0.320 0.000 2.494 300 G HA2 0.122 4.054 3.960 -0.047 0.000 0.216 300 G HA3 0.122 4.054 3.960 -0.047 0.000 0.216 300 G C 0.765 175.601 174.900 -0.106 0.000 1.140 300 G CA 0.380 45.388 45.100 -0.154 0.000 0.801 300 G HN 0.903 nan 8.290 nan 0.000 0.536 301 G N -0.505 108.096 108.800 -0.331 0.000 2.684 301 G HA2 0.385 4.317 3.960 -0.047 0.000 0.255 301 G HA3 0.385 4.317 3.960 -0.047 0.000 0.255 301 G C -0.471 174.581 174.900 0.253 0.000 1.219 301 G CA -0.308 44.751 45.100 -0.067 0.000 0.901 301 G HN 0.153 nan 8.290 nan 0.000 0.548 302 V N 0.544 120.563 119.914 0.175 0.000 2.567 302 V HA 0.359 4.451 4.120 -0.047 0.000 0.289 302 V C 0.282 176.469 176.094 0.154 0.000 1.049 302 V CA -0.250 62.157 62.300 0.178 0.000 0.969 302 V CB 1.378 33.244 31.823 0.071 0.000 0.995 302 V HN 0.471 nan 8.190 nan 0.000 0.471 303 I N 3.755 124.424 120.570 0.165 0.000 2.406 303 I HA 0.315 4.457 4.170 -0.047 0.000 0.290 303 I C -0.267 175.933 176.117 0.137 0.000 0.999 303 I CA -0.651 60.719 61.300 0.117 0.000 1.124 303 I CB 1.820 39.849 38.000 0.049 0.000 1.289 303 I HN 0.491 nan 8.210 nan 0.000 0.441 304 Q N 5.877 125.682 119.800 0.009 0.000 2.344 304 Q HA 0.305 4.617 4.340 -0.047 0.000 0.253 304 Q C -0.916 175.137 176.000 0.089 0.000 1.050 304 Q CA 0.398 56.172 55.803 -0.047 0.000 0.912 304 Q CB 1.157 29.709 28.738 -0.310 0.000 1.258 304 Q HN 0.526 nan 8.270 nan 0.000 0.443 305 D N 0.545 120.993 120.400 0.080 0.000 2.692 305 D HA 0.085 4.697 4.640 -0.047 0.000 0.303 305 D C -0.282 176.027 176.300 0.015 0.000 1.278 305 D CA -0.423 53.661 54.000 0.140 0.000 0.852 305 D CB 1.390 42.367 40.800 0.294 0.000 1.375 305 D HN 0.158 nan 8.370 nan 0.000 0.453 306 D N -0.435 119.989 120.400 0.039 0.000 2.354 306 D HA -0.154 4.458 4.640 -0.047 0.000 0.216 306 D C 1.626 177.912 176.300 -0.024 0.000 0.970 306 D CA 0.892 54.798 54.000 -0.156 0.000 0.905 306 D CB -0.099 40.454 40.800 -0.411 0.000 0.903 306 D HN 0.438 nan 8.370 nan 0.000 0.508 307 H N -0.031 119.059 119.070 0.033 0.000 2.495 307 H HA -0.017 4.511 4.556 -0.046 0.000 0.287 307 H C 2.071 177.468 175.328 0.115 0.000 1.033 307 H CA 0.103 56.208 56.048 0.096 0.000 1.307 307 H CB -0.280 29.510 29.762 0.047 0.000 1.401 307 H HN 0.053 nan 8.280 nan 0.000 0.555 308 I N 2.211 122.388 120.570 -0.655 0.000 2.118 308 I HA -0.160 3.982 4.170 -0.047 0.000 0.241 308 I C -0.433 175.559 176.117 -0.209 0.000 1.070 308 I CA 1.028 62.064 61.300 -0.441 0.000 1.327 308 I CB -2.068 35.709 38.000 -0.371 0.000 1.034 308 I HN 0.252 nan 8.210 nan 0.000 0.405 309 P HA -0.136 nan 4.420 nan 0.000 0.220 309 P C 1.739 178.787 177.300 -0.420 0.000 1.148 309 P CA 1.448 64.353 63.100 -0.326 0.000 0.803 309 P CB -0.068 31.376 31.700 -0.427 0.000 0.782 310 F N -1.589 118.284 119.950 -0.127 0.000 2.179 310 F HA 0.026 4.525 4.527 -0.047 0.000 0.292 310 F C 2.184 177.929 175.800 -0.092 0.000 1.089 310 F CA 0.474 58.426 58.000 -0.080 0.000 1.295 310 F CB -1.307 37.675 39.000 -0.031 0.000 1.041 310 F HN -0.213 nan 8.300 nan 0.000 0.487 311 L N 0.849 122.105 121.223 0.055 0.000 2.013 311 L HA -0.184 4.128 4.340 -0.047 0.000 0.212 311 L C 2.203 179.026 176.870 -0.078 0.000 1.073 311 L CA 1.874 56.676 54.840 -0.063 0.000 0.753 311 L CB -0.516 41.459 42.059 -0.139 0.000 0.890 311 L HN 0.010 nan 8.230 nan 0.000 0.432 312 R N -0.751 119.695 120.500 -0.090 0.000 2.357 312 R HA -0.014 4.298 4.340 -0.047 0.000 0.202 312 R C 1.254 177.506 176.300 -0.081 0.000 1.047 312 R CA 0.545 56.594 56.100 -0.084 0.000 1.034 312 R CB -0.165 30.080 30.300 -0.093 0.000 0.875 312 R HN 0.419 nan 8.270 nan 0.000 0.473 313 R N -0.782 119.668 120.500 -0.083 0.000 2.543 313 R HA 0.140 4.452 4.340 -0.047 0.000 0.323 313 R C 0.486 176.771 176.300 -0.025 0.000 1.002 313 R CA 0.404 56.461 56.100 -0.073 0.000 1.106 313 R CB 1.381 31.605 30.300 -0.126 0.000 1.280 313 R HN 0.288 nan 8.270 nan 0.000 0.549 314 G N 0.795 109.586 108.800 -0.015 0.000 2.141 314 G HA2 -0.229 3.703 3.960 -0.047 0.000 0.231 314 G HA3 -0.229 3.703 3.960 -0.047 0.000 0.231 314 G C 0.043 174.962 174.900 0.031 0.000 0.984 314 G CA -0.195 44.910 45.100 0.007 0.000 0.660 314 G HN 0.108 nan 8.290 nan 0.000 0.525 315 V N 1.567 121.509 119.914 0.046 0.000 2.461 315 V HA 0.430 4.522 4.120 -0.047 0.000 0.275 315 V C -1.526 174.586 176.094 0.029 0.000 1.047 315 V CA -1.482 60.863 62.300 0.076 0.000 0.955 315 V CB 1.431 33.354 31.823 0.166 0.000 0.988 315 V HN 0.119 nan 8.190 nan 0.000 0.471 316 P HA 0.230 nan 4.420 nan 0.000 0.271 316 P C -0.873 176.446 177.300 0.032 0.000 1.220 316 P CA 0.070 63.196 63.100 0.043 0.000 0.768 316 P CB 0.693 32.462 31.700 0.116 0.000 0.848 317 V N 4.810 124.726 119.914 0.003 0.000 2.540 317 V HA 0.355 4.447 4.120 -0.047 0.000 0.302 317 V C -0.355 175.883 176.094 0.240 0.000 1.035 317 V CA -0.692 61.642 62.300 0.056 0.000 0.873 317 V CB 1.924 33.733 31.823 -0.023 0.000 0.992 317 V HN 0.320 nan 8.190 nan 0.000 0.428 318 L N 5.907 127.233 121.223 0.172 0.000 2.294 318 L HA 0.626 4.938 4.340 -0.047 0.000 0.283 318 L C -0.875 176.078 176.870 0.138 0.000 1.015 318 L CA -0.310 54.657 54.840 0.211 0.000 0.831 318 L CB 1.211 43.317 42.059 0.078 0.000 1.217 318 L HN 0.621 nan 8.230 nan 0.000 0.420 319 L N 6.406 127.756 121.223 0.213 0.000 2.264 319 L HA 0.417 4.729 4.340 -0.047 0.000 0.287 319 L C -0.655 176.326 176.870 0.186 0.000 1.039 319 L CA 0.070 54.925 54.840 0.024 0.000 0.829 319 L CB 0.707 42.516 42.059 -0.416 0.000 1.211 319 L HN 0.562 nan 8.230 nan 0.000 0.427 320 L N 7.336 128.614 121.223 0.092 0.000 2.598 320 L HA 0.384 4.696 4.340 -0.047 0.000 0.241 320 L C -0.544 176.538 176.870 0.354 0.000 1.244 320 L CA 0.083 54.984 54.840 0.102 0.000 1.198 320 L CB -0.467 41.503 42.059 -0.149 0.000 1.448 320 L HN 0.532 nan 8.230 nan 0.000 0.406 321 I N 3.084 123.954 120.570 0.501 0.000 2.447 321 I HA 0.372 4.514 4.170 -0.047 0.000 0.287 321 I C -2.159 174.221 176.117 0.438 0.000 1.023 321 I CA -1.901 59.607 61.300 0.348 0.000 1.083 321 I CB 2.937 40.978 38.000 0.068 0.000 1.245 321 I HN 0.124 nan 8.210 nan 0.000 0.434 322 P HA 0.101 nan 4.420 nan 0.000 0.274 322 P C -0.685 176.628 177.300 0.021 0.000 1.246 322 P CA -0.330 62.592 63.100 -0.298 0.000 0.795 322 P CB 1.587 32.923 31.700 -0.607 0.000 1.006 323 S N 1.388 117.059 115.700 -0.049 0.000 2.736 323 S HA 0.497 4.939 4.470 -0.047 0.000 0.285 323 S C -2.658 171.941 174.600 -0.003 0.000 1.163 323 S CA -1.692 56.481 58.200 -0.045 0.000 1.025 323 S CB 0.829 63.933 63.200 -0.159 0.000 1.030 323 S HN 0.277 nan 8.310 nan 0.000 0.486 324 P HA 0.306 nan 4.420 nan 0.000 0.274 324 P C -0.389 176.931 177.300 0.032 0.000 1.256 324 P CA -0.487 62.557 63.100 -0.094 0.000 0.795 324 P CB 0.313 31.953 31.700 -0.099 0.000 1.038 325 F N -0.452 119.372 119.950 -0.210 0.000 2.440 325 F HA 0.278 4.779 4.527 -0.044 0.000 0.323 325 F C -1.334 174.412 175.800 -0.090 0.000 1.192 325 F CA -2.281 55.594 58.000 -0.209 0.000 1.252 325 F CB -1.968 36.751 39.000 -0.468 0.000 1.214 325 F HN 0.170 nan 8.300 nan 0.000 0.578 326 P HA 0.032 nan 4.420 nan 0.000 0.267 326 P C 0.511 177.928 177.300 0.195 0.000 1.200 326 P CA 0.193 63.381 63.100 0.146 0.000 0.772 326 P CB 0.487 32.276 31.700 0.149 0.000 0.855 327 E N 0.902 121.185 120.200 0.138 0.000 2.160 327 E HA -0.148 4.174 4.350 -0.047 0.000 0.195 327 E C 1.410 178.124 176.600 0.190 0.000 0.991 327 E CA 1.333 57.817 56.400 0.140 0.000 0.810 327 E CB -0.222 29.533 29.700 0.092 0.000 0.742 327 E HN 0.368 nan 8.360 nan 0.000 0.466 328 V N -1.666 118.363 119.914 0.191 0.000 3.573 328 V HA -0.009 4.083 4.120 -0.047 0.000 0.270 328 V C 0.521 176.789 176.094 0.290 0.000 1.221 328 V CA -0.372 62.047 62.300 0.198 0.000 1.163 328 V CB -1.393 30.516 31.823 0.144 0.000 0.847 328 V HN 0.250 nan 8.190 nan 0.000 0.468 329 W N 2.896 124.282 121.300 0.144 0.000 2.513 329 W HA 0.051 4.686 4.660 -0.040 0.000 0.339 329 W C 1.024 177.707 176.519 0.274 0.000 1.257 329 W CA 1.218 58.662 57.345 0.165 0.000 1.280 329 W CB -0.954 28.570 29.460 0.108 0.000 1.214 329 W HN 0.615 nan 8.180 nan 0.000 0.567 330 H N 2.633 121.500 119.070 -0.338 0.000 2.770 330 H HA -0.215 4.314 4.556 -0.045 0.000 0.309 330 H C -0.083 175.081 175.328 -0.274 0.000 1.206 330 H CA 0.782 56.529 56.048 -0.501 0.000 1.147 330 H CB -1.263 27.827 29.762 -1.120 0.000 1.422 330 H HN 0.375 nan 8.280 nan 0.000 0.420 331 T N 0.058 114.690 114.554 0.129 0.000 2.906 331 T HA 0.213 4.535 4.350 -0.047 0.000 0.295 331 T C 1.258 176.054 174.700 0.161 0.000 1.075 331 T CA -0.891 61.212 62.100 0.005 0.000 1.005 331 T CB 1.480 70.391 68.868 0.072 0.000 1.136 331 T HN 0.115 nan 8.240 nan 0.000 0.498 332 M N 1.111 120.717 119.600 0.010 0.000 2.539 332 M HA -0.015 4.437 4.480 -0.047 0.000 0.261 332 M C 0.767 177.094 176.300 0.045 0.000 1.069 332 M CA 1.161 56.500 55.300 0.065 0.000 1.081 332 M CB -0.671 31.961 32.600 0.053 0.000 1.412 332 M HN 0.497 nan 8.290 nan 0.000 0.482 333 D N 0.209 120.643 120.400 0.055 0.000 2.349 333 D HA -0.051 4.562 4.640 -0.047 0.000 0.224 333 D C 0.338 176.662 176.300 0.041 0.000 1.029 333 D CA 0.473 54.503 54.000 0.050 0.000 0.879 333 D CB -0.149 40.688 40.800 0.063 0.000 0.906 333 D HN 0.246 nan 8.370 nan 0.000 0.528 334 D N 1.603 122.025 120.400 0.036 0.000 2.600 334 D HA 0.001 4.614 4.640 -0.047 0.000 0.226 334 D C -0.199 176.034 176.300 -0.110 0.000 1.119 334 D CA -0.179 53.821 54.000 0.000 0.000 1.051 334 D CB -0.617 40.204 40.800 0.036 0.000 1.106 334 D HN 0.116 nan 8.370 nan 0.000 0.491 335 N N -0.436 118.234 118.700 -0.049 0.000 2.966 335 N HA 0.164 4.876 4.740 -0.047 0.000 0.314 335 N C 0.871 176.380 175.510 -0.003 0.000 1.397 335 N CA -0.794 52.221 53.050 -0.057 0.000 0.776 335 N CB 0.577 39.044 38.487 -0.032 0.000 1.576 335 N HN -0.005 nan 8.380 nan 0.000 0.592 336 E N -0.351 119.857 120.200 0.012 0.000 2.058 336 E HA -0.281 4.041 4.350 -0.047 0.000 0.194 336 E C 1.132 177.826 176.600 0.158 0.000 0.997 336 E CA 1.249 57.706 56.400 0.095 0.000 0.801 336 E CB -0.025 29.745 29.700 0.116 0.000 0.746 336 E HN 0.719 nan 8.360 nan 0.000 0.450 337 E N 0.155 120.416 120.200 0.101 0.000 2.160 337 E HA -0.213 4.110 4.350 -0.047 0.000 0.195 337 E C 0.873 177.528 176.600 0.090 0.000 0.991 337 E CA 1.322 57.775 56.400 0.089 0.000 0.810 337 E CB -0.092 29.642 29.700 0.056 0.000 0.742 337 E HN 0.333 nan 8.360 nan 0.000 0.466 338 N N -0.246 118.505 118.700 0.085 0.000 2.314 338 N HA 0.139 4.851 4.740 -0.047 0.000 0.200 338 N C -0.415 175.158 175.510 0.105 0.000 1.135 338 N CA -0.409 52.690 53.050 0.083 0.000 0.835 338 N CB 0.454 38.981 38.487 0.068 0.000 0.989 338 N HN 0.035 nan 8.380 nan 0.000 0.478 339 L N 0.303 121.620 121.223 0.156 0.000 2.418 339 L HA 0.189 4.501 4.340 -0.047 0.000 0.265 339 L C 0.149 177.147 176.870 0.213 0.000 1.143 339 L CA -0.254 54.712 54.840 0.210 0.000 0.809 339 L CB 0.639 42.902 42.059 0.340 0.000 1.124 339 L HN 0.098 nan 8.230 nan 0.000 0.456 340 D N 1.882 122.396 120.400 0.190 0.000 2.454 340 D HA 0.044 4.656 4.640 -0.047 0.000 0.225 340 D C 0.666 177.076 176.300 0.183 0.000 1.081 340 D CA -0.181 53.903 54.000 0.141 0.000 0.864 340 D CB 1.353 42.214 40.800 0.101 0.000 1.040 340 D HN 0.618 nan 8.370 nan 0.000 0.517 341 E N 2.100 122.367 120.200 0.112 0.000 2.051 341 E HA -0.214 4.108 4.350 -0.047 0.000 0.192 341 E C 1.434 178.099 176.600 0.108 0.000 0.991 341 E CA 1.478 57.919 56.400 0.068 0.000 0.799 341 E CB 0.284 29.798 29.700 -0.309 0.000 0.748 341 E HN 0.470 nan 8.360 nan 0.000 0.449 342 S N -0.619 115.128 115.700 0.077 0.000 2.428 342 S HA -0.087 4.356 4.470 -0.047 0.000 0.230 342 S C 2.006 176.704 174.600 0.164 0.000 1.014 342 S CA 1.339 59.604 58.200 0.109 0.000 0.957 342 S CB -0.364 62.894 63.200 0.098 0.000 0.784 342 S HN 0.190 nan 8.310 nan 0.000 0.499 343 T N 2.834 117.484 114.554 0.161 0.000 2.777 343 T HA 0.159 4.481 4.350 -0.047 0.000 0.266 343 T C 1.692 176.438 174.700 0.076 0.000 1.040 343 T CA 1.394 63.575 62.100 0.133 0.000 1.141 343 T CB -0.434 68.459 68.868 0.041 0.000 0.868 343 T HN 0.416 nan 8.240 nan 0.000 0.444 344 I N 1.201 121.845 120.570 0.123 0.000 2.252 344 I HA -0.147 3.995 4.170 -0.047 0.000 0.245 344 I C 2.498 178.699 176.117 0.141 0.000 1.102 344 I CA 1.220 62.599 61.300 0.130 0.000 1.385 344 I CB -0.361 37.761 38.000 0.204 0.000 1.064 344 I HN 0.157 nan 8.210 nan 0.000 0.414 345 D N 1.236 121.734 120.400 0.163 0.000 2.104 345 D HA -0.206 4.407 4.640 -0.047 0.000 0.194 345 D C 1.920 178.302 176.300 0.136 0.000 0.994 345 D CA 1.554 55.639 54.000 0.142 0.000 0.830 345 D CB -0.133 40.742 40.800 0.125 0.000 0.959 345 D HN 0.167 nan 8.370 nan 0.000 0.452 346 N N -0.071 118.729 118.700 0.166 0.000 2.069 346 N HA -0.132 4.580 4.740 -0.047 0.000 0.191 346 N C 2.059 177.695 175.510 0.210 0.000 1.031 346 N CA 0.701 53.873 53.050 0.205 0.000 0.852 346 N CB -0.495 38.212 38.487 0.365 0.000 1.018 346 N HN 0.316 nan 8.380 nan 0.000 0.423 347 L N 0.857 122.184 121.223 0.175 0.000 2.141 347 L HA -0.088 4.224 4.340 -0.047 0.000 0.209 347 L C 1.823 178.765 176.870 0.121 0.000 1.094 347 L CA 0.657 55.588 54.840 0.151 0.000 0.763 347 L CB -0.356 41.741 42.059 0.064 0.000 0.908 347 L HN 0.115 nan 8.230 nan 0.000 0.437 348 N N 0.515 119.280 118.700 0.108 0.000 2.120 348 N HA -0.159 4.553 4.740 -0.047 0.000 0.188 348 N C 1.762 177.331 175.510 0.097 0.000 1.024 348 N CA 1.249 54.354 53.050 0.092 0.000 0.852 348 N CB -0.059 38.484 38.487 0.093 0.000 1.003 348 N HN 0.347 nan 8.380 nan 0.000 0.424 349 K N 0.439 120.902 120.400 0.105 0.000 2.057 349 K HA 0.012 4.304 4.320 -0.047 0.000 0.206 349 K C 2.101 178.765 176.600 0.108 0.000 1.050 349 K CA 0.769 57.113 56.287 0.096 0.000 0.935 349 K CB -0.082 32.468 32.500 0.084 0.000 0.715 349 K HN 0.147 nan 8.250 nan 0.000 0.439 350 I N 0.892 121.540 120.570 0.131 0.000 2.179 350 I HA -0.279 3.864 4.170 -0.047 0.000 0.242 350 I C 2.333 178.528 176.117 0.129 0.000 1.088 350 I CA 0.784 62.166 61.300 0.138 0.000 1.357 350 I CB -0.207 37.913 38.000 0.200 0.000 1.051 350 I HN 0.090 nan 8.210 nan 0.000 0.409 351 L N 0.515 121.799 121.223 0.101 0.000 2.046 351 L HA -0.261 4.051 4.340 -0.047 0.000 0.208 351 L C 2.504 179.464 176.870 0.151 0.000 1.077 351 L CA 1.908 56.798 54.840 0.084 0.000 0.747 351 L CB -0.565 41.514 42.059 0.033 0.000 0.896 351 L HN 0.235 nan 8.230 nan 0.000 0.432 352 Q N -1.504 118.370 119.800 0.123 0.000 2.079 352 Q HA -0.156 4.156 4.340 -0.047 0.000 0.200 352 Q C 2.198 178.274 176.000 0.126 0.000 0.974 352 Q CA 1.732 57.606 55.803 0.118 0.000 0.840 352 Q CB -0.197 28.598 28.738 0.094 0.000 0.898 352 Q HN 0.441 nan 8.270 nan 0.000 0.430 353 V N 0.544 120.535 119.914 0.127 0.000 2.343 353 V HA -0.248 3.844 4.120 -0.047 0.000 0.247 353 V C 1.875 178.047 176.094 0.131 0.000 1.051 353 V CA 1.767 64.134 62.300 0.111 0.000 1.036 353 V CB -0.571 31.314 31.823 0.102 0.000 0.654 353 V HN 0.342 nan 8.190 nan 0.000 0.451 354 F N 0.616 120.595 119.950 0.049 0.000 2.095 354 F HA -0.211 4.289 4.527 -0.046 0.000 0.298 354 F C 2.224 178.077 175.800 0.088 0.000 1.104 354 F CA 2.028 60.067 58.000 0.065 0.000 1.232 354 F CB -0.278 38.726 39.000 0.006 0.000 0.987 354 F HN -0.039 nan 8.300 nan 0.000 0.475 355 V N 0.897 120.963 119.914 0.253 0.000 2.295 355 V HA -0.316 3.776 4.120 -0.047 0.000 0.246 355 V C 2.472 178.612 176.094 0.077 0.000 1.049 355 V CA 2.052 64.443 62.300 0.152 0.000 1.024 355 V CB -0.751 31.167 31.823 0.159 0.000 0.648 355 V HN 0.393 nan 8.190 nan 0.000 0.447 356 L N -0.352 120.916 121.223 0.075 0.000 2.012 356 L HA -0.215 4.097 4.340 -0.047 0.000 0.210 356 L C 2.636 179.540 176.870 0.056 0.000 1.073 356 L CA 1.851 56.729 54.840 0.063 0.000 0.748 356 L CB -0.724 41.368 42.059 0.055 0.000 0.891 356 L HN 0.397 nan 8.230 nan 0.000 0.431 357 E N -0.831 119.377 120.200 0.013 0.000 2.110 357 E HA -0.274 4.048 4.350 -0.047 0.000 0.193 357 E C 2.065 178.694 176.600 0.048 0.000 0.988 357 E CA 1.506 57.902 56.400 -0.006 0.000 0.804 357 E CB -0.216 29.458 29.700 -0.043 0.000 0.745 357 E HN 0.458 nan 8.360 nan 0.000 0.458 358 Y N 1.055 121.255 120.300 -0.168 0.000 2.181 358 Y HA -0.151 4.371 4.550 -0.047 0.000 0.288 358 Y C 1.939 177.920 175.900 0.135 0.000 1.146 358 Y CA 1.300 59.326 58.100 -0.123 0.000 1.164 358 Y CB 0.096 38.272 38.460 -0.473 0.000 0.982 358 Y HN -0.062 nan 8.280 nan 0.000 0.515 359 L N -0.888 120.481 121.223 0.243 0.000 2.599 359 L HA -0.030 4.282 4.340 -0.047 0.000 0.230 359 L C -0.076 176.911 176.870 0.195 0.000 1.141 359 L CA 0.405 55.335 54.840 0.150 0.000 0.877 359 L CB -0.487 41.624 42.059 0.087 0.000 1.009 359 L HN 0.305 nan 8.230 nan 0.000 0.447 360 H N -0.981 118.106 119.070 0.028 0.000 2.880 360 H HA -0.108 4.420 4.556 -0.047 0.000 0.304 360 H C -0.341 174.987 175.328 0.001 0.000 1.259 360 H CA 0.279 56.328 56.048 0.002 0.000 1.153 360 H CB -2.045 27.721 29.762 0.007 0.000 1.395 360 H HN 0.208 nan 8.280 nan 0.000 0.420 361 L N 0.000 121.283 121.223 0.100 0.000 2.949 361 L HA 0.000 4.312 4.340 -0.047 0.000 0.249 361 L CA 0.000 54.872 54.840 0.054 0.000 0.813 361 L CB 0.000 42.085 42.059 0.044 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502