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 2afs_1_A DATA FIRST_RESID 33 DATA SEQUENCE ASAWPEEKNY HQPAILNSSA LWQIAEGTSI 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 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 0.000 177.605 177.584 0.034 0.000 1.274 33 A CA 0.000 52.054 52.037 0.028 0.000 0.836 33 A CB 0.000 19.004 19.000 0.007 0.000 0.831 34 S N 0.944 116.693 115.700 0.082 0.000 2.554 34 S HA 0.317 4.760 4.470 -0.046 0.000 0.290 34 S C 1.196 175.826 174.600 0.049 0.000 1.309 34 S CA 0.635 58.908 58.200 0.122 0.000 1.047 34 S CB 0.467 63.830 63.200 0.271 0.000 0.828 34 S HN 2.108 nan 8.310 nan 0.000 0.509 35 A N 6.149 129.005 122.820 0.060 0.000 2.577 35 A HA 0.226 4.519 4.320 -0.046 0.000 0.280 35 A C 1.440 179.046 177.584 0.036 0.000 1.331 35 A CA -0.242 51.795 52.037 0.000 0.000 0.935 35 A CB -0.615 18.407 19.000 0.036 0.000 1.082 35 A HN 1.014 nan 8.150 nan 0.000 0.525 36 W N 0.178 121.505 121.300 0.046 0.000 2.350 36 W HA -0.076 4.556 4.660 -0.046 0.000 0.289 36 W C -1.907 174.654 176.519 0.069 0.000 1.215 36 W CA 1.287 58.666 57.345 0.057 0.000 1.236 36 W CB -1.989 27.498 29.460 0.045 0.000 1.130 36 W HN 0.269 nan 8.180 nan 0.000 0.541 37 P HA -0.125 nan 4.420 nan 0.000 0.228 37 P C 0.989 178.190 177.300 -0.164 0.000 1.151 37 P CA 2.068 64.793 63.100 -0.625 0.000 0.770 37 P CB -0.265 30.911 31.700 -0.874 0.000 0.786 38 E N -0.760 119.406 120.200 -0.057 0.000 2.447 38 E HA -0.053 4.269 4.350 -0.046 0.000 0.195 38 E C 1.540 178.235 176.600 0.159 0.000 1.028 38 E CA 0.109 56.535 56.400 0.043 0.000 0.876 38 E CB -0.138 29.620 29.700 0.096 0.000 0.885 38 E HN 0.398 nan 8.360 nan 0.000 0.500 39 E N 1.546 121.881 120.200 0.225 0.000 2.130 39 E HA -0.264 4.058 4.350 -0.046 0.000 0.196 39 E C 1.890 178.645 176.600 0.257 0.000 0.998 39 E CA 1.520 58.096 56.400 0.293 0.000 0.806 39 E CB -0.150 29.714 29.700 0.274 0.000 0.738 39 E HN 0.269 nan 8.360 nan 0.000 0.459 40 K N 0.656 121.174 120.400 0.197 0.000 2.211 40 K HA -0.158 4.134 4.320 -0.046 0.000 0.204 40 K C 1.393 178.104 176.600 0.186 0.000 1.047 40 K CA 1.830 58.246 56.287 0.215 0.000 0.935 40 K CB -0.316 32.299 32.500 0.191 0.000 0.728 40 K HN 0.112 nan 8.250 nan 0.000 0.452 41 N N -0.310 118.378 118.700 -0.020 0.000 2.309 41 N HA -0.114 4.599 4.740 -0.046 0.000 0.182 41 N C 0.664 175.944 175.510 -0.383 0.000 1.018 41 N CA 0.993 53.883 53.050 -0.267 0.000 0.876 41 N CB -0.045 38.082 38.487 -0.600 0.000 0.972 41 N HN 0.260 nan 8.380 nan 0.000 0.434 42 Y N -0.673 119.724 120.300 0.161 0.000 2.444 42 Y HA 0.154 4.676 4.550 -0.046 0.000 0.249 42 Y C 0.606 176.592 175.900 0.143 0.000 1.134 42 Y CA -0.456 57.716 58.100 0.119 0.000 1.261 42 Y CB -0.378 38.133 38.460 0.084 0.000 1.143 42 Y HN 0.129 nan 8.280 nan 0.000 0.523 43 H N 2.631 121.829 119.070 0.214 0.000 3.034 43 H HA 0.047 4.575 4.556 -0.047 0.000 0.324 43 H C -0.357 175.092 175.328 0.201 0.000 1.015 43 H CA 0.628 56.777 56.048 0.168 0.000 1.429 43 H CB 0.685 30.509 29.762 0.104 0.000 1.429 43 H HN 0.178 nan 8.280 nan 0.000 0.585 44 Q N 5.586 125.197 119.800 -0.314 0.000 2.351 44 Q HA 0.398 4.710 4.340 -0.046 0.000 0.273 44 Q C -2.324 173.551 176.000 -0.207 0.000 1.077 44 Q CA -1.958 53.743 55.803 -0.170 0.000 0.843 44 Q CB 2.136 30.811 28.738 -0.105 0.000 1.367 44 Q HN 0.616 nan 8.270 nan 0.000 0.449 45 P HA 0.347 nan 4.420 nan 0.000 0.282 45 P C -1.349 175.801 177.300 -0.249 0.000 1.259 45 P CA -0.557 62.519 63.100 -0.041 0.000 0.826 45 P CB 0.977 32.738 31.700 0.102 0.000 1.064 46 A N 3.451 126.001 122.820 -0.450 0.000 2.444 46 A HA 0.426 4.718 4.320 -0.046 0.000 0.332 46 A C 0.495 177.951 177.584 -0.215 0.000 1.430 46 A CA -0.767 50.972 52.037 -0.496 0.000 0.975 46 A CB -0.861 17.657 19.000 -0.803 0.000 1.147 46 A HN 0.447 nan 8.150 nan 0.000 0.524 47 I N 3.119 123.608 120.570 -0.134 0.000 2.618 47 I HA 0.005 4.148 4.170 -0.046 0.000 0.284 47 I C 0.146 176.240 176.117 -0.038 0.000 1.146 47 I CA 0.242 61.505 61.300 -0.061 0.000 1.425 47 I CB 0.579 38.557 38.000 -0.037 0.000 1.383 47 I HN 0.472 nan 8.210 nan 0.000 0.562 48 L N 6.504 127.722 121.223 -0.009 0.000 2.397 48 L HA 0.165 4.477 4.340 -0.046 0.000 0.271 48 L C 0.366 177.250 176.870 0.024 0.000 1.148 48 L CA -0.598 54.248 54.840 0.011 0.000 0.825 48 L CB 0.318 42.396 42.059 0.031 0.000 1.117 48 L HN 0.697 nan 8.230 nan 0.000 0.456 49 N N 0.488 119.204 118.700 0.027 0.000 2.405 49 N HA 0.134 4.846 4.740 -0.046 0.000 0.269 49 N C 0.648 176.193 175.510 0.057 0.000 1.249 49 N CA -0.629 52.442 53.050 0.034 0.000 0.974 49 N CB 0.345 38.846 38.487 0.023 0.000 1.204 49 N HN 0.436 nan 8.380 nan 0.000 0.565 50 S N -0.597 115.138 115.700 0.058 0.000 2.365 50 S HA -0.247 4.195 4.470 -0.046 0.000 0.225 50 S C 1.798 176.468 174.600 0.116 0.000 1.039 50 S CA 1.699 59.947 58.200 0.080 0.000 1.033 50 S CB -0.731 62.503 63.200 0.057 0.000 0.887 50 S HN 0.718 nan 8.310 nan 0.000 0.447 51 S N 1.322 117.071 115.700 0.082 0.000 2.368 51 S HA -0.094 4.348 4.470 -0.046 0.000 0.225 51 S C 2.025 176.727 174.600 0.170 0.000 1.030 51 S CA 1.292 59.553 58.200 0.101 0.000 0.999 51 S CB -0.482 62.741 63.200 0.038 0.000 0.844 51 S HN 0.536 nan 8.310 nan 0.000 0.459 52 A N 1.271 124.162 122.820 0.119 0.000 1.930 52 A HA 0.124 4.416 4.320 -0.046 0.000 0.217 52 A C 2.232 179.892 177.584 0.127 0.000 1.175 52 A CA 1.255 53.360 52.037 0.114 0.000 0.627 52 A CB -0.733 18.308 19.000 0.069 0.000 0.815 52 A HN 0.577 nan 8.150 nan 0.000 0.443 53 L N -2.638 118.661 121.223 0.126 0.000 2.046 53 L HA -0.203 4.109 4.340 -0.046 0.000 0.208 53 L C 2.500 179.440 176.870 0.117 0.000 1.077 53 L CA 1.590 56.494 54.840 0.106 0.000 0.747 53 L CB -0.450 41.669 42.059 0.101 0.000 0.896 53 L HN 0.757 nan 8.230 nan 0.000 0.432 54 W N 0.775 122.085 121.300 0.017 0.000 2.363 54 W HA -0.241 4.391 4.660 -0.047 0.000 0.296 54 W C 2.744 179.274 176.519 0.018 0.000 1.212 54 W CA 1.722 59.075 57.345 0.015 0.000 1.260 54 W CB -0.037 29.429 29.460 0.010 0.000 1.131 54 W HN 0.148 nan 8.180 nan 0.000 0.530 55 Q N -0.052 119.898 119.800 0.251 0.000 2.119 55 Q HA -0.216 4.097 4.340 -0.046 0.000 0.201 55 Q C 1.932 177.904 176.000 -0.046 0.000 0.972 55 Q CA 1.863 57.739 55.803 0.122 0.000 0.847 55 Q CB -0.276 28.579 28.738 0.195 0.000 0.903 55 Q HN 0.239 nan 8.270 nan 0.000 0.433 56 I N 0.771 121.330 120.570 -0.018 0.000 2.252 56 I HA -0.171 3.971 4.170 -0.046 0.000 0.245 56 I C 2.440 178.505 176.117 -0.088 0.000 1.102 56 I CA 1.237 62.521 61.300 -0.027 0.000 1.385 56 I CB -1.789 36.220 38.000 0.014 0.000 1.064 56 I HN 0.199 nan 8.210 nan 0.000 0.414 57 A N 0.521 123.252 122.820 -0.149 0.000 1.933 57 A HA -0.178 4.114 4.320 -0.046 0.000 0.218 57 A C 2.211 179.631 177.584 -0.273 0.000 1.175 57 A CA 1.411 53.331 52.037 -0.195 0.000 0.628 57 A CB -0.417 18.437 19.000 -0.242 0.000 0.814 57 A HN 0.352 nan 8.150 nan 0.000 0.444 58 E N -0.595 119.341 120.200 -0.440 0.000 2.152 58 E HA -0.086 4.236 4.350 -0.046 0.000 0.192 58 E C 2.060 178.535 176.600 -0.208 0.000 0.983 58 E CA 0.994 57.129 56.400 -0.440 0.000 0.818 58 E CB -0.539 28.722 29.700 -0.732 0.000 0.758 58 E HN 0.579 nan 8.360 nan 0.000 0.467 59 G N 0.497 109.213 108.800 -0.140 0.000 2.744 59 G HA2 -0.110 3.822 3.960 -0.046 0.000 0.211 59 G HA3 -0.110 3.822 3.960 -0.046 0.000 0.211 59 G C 0.830 175.712 174.900 -0.030 0.000 1.143 59 G CA 0.579 45.644 45.100 -0.058 0.000 0.788 59 G HN 0.147 nan 8.290 nan 0.000 0.534 60 T N -0.562 113.969 114.554 -0.038 0.000 2.824 60 T HA 0.531 4.853 4.350 -0.046 0.000 0.280 60 T C -0.552 174.145 174.700 -0.005 0.000 0.995 60 T CA -0.424 61.672 62.100 -0.006 0.000 1.009 60 T CB 1.489 70.361 68.868 0.006 0.000 0.955 60 T HN 0.002 nan 8.240 nan 0.000 0.452 61 S N 4.558 120.270 115.700 0.019 0.000 2.640 61 S HA 0.343 4.785 4.470 -0.046 0.000 0.320 61 S C 0.970 175.610 174.600 0.066 0.000 1.097 61 S CA -0.850 57.367 58.200 0.029 0.000 1.092 61 S CB 0.621 63.837 63.200 0.027 0.000 0.988 61 S HN 0.712 nan 8.310 nan 0.000 0.470 62 I N 5.743 126.359 120.570 0.077 0.000 2.315 62 I HA -0.073 4.069 4.170 -0.046 0.000 0.248 62 I C 2.331 178.566 176.117 0.198 0.000 1.117 62 I CA 2.234 63.623 61.300 0.148 0.000 1.404 62 I CB -0.380 37.702 38.000 0.137 0.000 1.071 62 I HN 0.825 nan 8.210 nan 0.000 0.419 63 S N -0.391 115.375 115.700 0.109 0.000 2.383 63 S HA -0.128 4.314 4.470 -0.046 0.000 0.227 63 S C 1.913 176.605 174.600 0.153 0.000 1.026 63 S CA 0.852 59.117 58.200 0.108 0.000 0.981 63 S CB -0.596 62.619 63.200 0.024 0.000 0.818 63 S HN 0.463 nan 8.310 nan 0.000 0.472 64 E N 1.295 121.560 120.200 0.108 0.000 2.077 64 E HA -0.099 4.223 4.350 -0.046 0.000 0.193 64 E C 2.006 178.672 176.600 0.109 0.000 0.989 64 E CA 1.211 57.665 56.400 0.091 0.000 0.800 64 E CB -0.466 29.269 29.700 0.059 0.000 0.746 64 E HN 0.649 nan 8.360 nan 0.000 0.452 65 M N -0.326 119.347 119.600 0.121 0.000 2.086 65 M HA -0.169 4.284 4.480 -0.046 0.000 0.261 65 M C 2.176 178.540 176.300 0.106 0.000 1.067 65 M CA 1.485 56.842 55.300 0.095 0.000 1.116 65 M CB -0.287 32.366 32.600 0.088 0.000 1.348 65 M HN 0.192 nan 8.290 nan 0.000 0.407 66 W N 1.246 122.552 121.300 0.010 0.000 2.317 66 W HA -0.299 4.332 4.660 -0.048 0.000 0.318 66 W C 2.354 178.872 176.519 -0.001 0.000 1.227 66 W CA 2.358 59.706 57.345 0.004 0.000 1.269 66 W CB -0.786 28.674 29.460 0.001 0.000 1.155 66 W HN 0.486 nan 8.180 nan 0.000 0.484 67 Q N -0.424 119.528 119.800 0.253 0.000 2.096 67 Q HA -0.136 4.177 4.340 -0.046 0.000 0.197 67 Q C 1.588 177.630 176.000 0.070 0.000 0.964 67 Q CA 1.248 57.138 55.803 0.145 0.000 0.838 67 Q CB -0.190 28.623 28.738 0.125 0.000 0.906 67 Q HN 0.166 nan 8.270 nan 0.000 0.444 68 N N 0.175 118.919 118.700 0.073 0.000 2.405 68 N HA -0.023 4.689 4.740 -0.046 0.000 0.175 68 N C 0.420 176.005 175.510 0.124 0.000 1.051 68 N CA 0.771 53.865 53.050 0.074 0.000 0.899 68 N CB 0.387 38.908 38.487 0.057 0.000 1.000 68 N HN 0.266 nan 8.380 nan 0.000 0.451 69 D N -0.302 120.150 120.400 0.086 0.000 2.482 69 D HA 0.065 4.678 4.640 -0.046 0.000 0.251 69 D C 1.759 178.113 176.300 0.089 0.000 1.073 69 D CA -0.074 54.019 54.000 0.154 0.000 0.892 69 D CB 0.530 41.352 40.800 0.036 0.000 1.202 69 D HN 0.035 nan 8.370 nan 0.000 0.496 70 L N 1.178 122.342 121.223 -0.099 0.000 2.130 70 L HA 0.055 4.367 4.340 -0.046 0.000 0.200 70 L C 2.122 178.831 176.870 -0.268 0.000 1.075 70 L CA 1.616 56.308 54.840 -0.246 0.000 0.768 70 L CB -0.451 41.300 42.059 -0.514 0.000 0.933 70 L HN -0.171 nan 8.230 nan 0.000 0.451 71 Q N -0.145 119.510 119.800 -0.242 0.000 2.135 71 Q HA -0.172 4.140 4.340 -0.046 0.000 0.204 71 Q C -0.574 175.301 176.000 -0.209 0.000 0.981 71 Q CA 2.085 57.779 55.803 -0.182 0.000 0.856 71 Q CB -1.046 27.648 28.738 -0.073 0.000 0.902 71 Q HN 0.474 nan 8.270 nan 0.000 0.425 72 P HA -0.097 nan 4.420 nan 0.000 0.226 72 P C 0.636 177.698 177.300 -0.397 0.000 1.153 72 P CA 1.009 63.848 63.100 -0.435 0.000 0.777 72 P CB 0.125 31.336 31.700 -0.815 0.000 0.794 73 L N -1.836 119.194 121.223 -0.323 0.000 2.529 73 L HA 0.086 4.398 4.340 -0.046 0.000 0.223 73 L C 0.972 177.762 176.870 -0.133 0.000 1.113 73 L CA 0.086 54.818 54.840 -0.180 0.000 0.861 73 L CB -0.268 41.730 42.059 -0.101 0.000 1.012 73 L HN -0.085 nan 8.230 nan 0.000 0.461 74 L N 3.153 124.284 121.223 -0.154 0.000 2.437 74 L HA 0.233 4.545 4.340 -0.046 0.000 0.243 74 L C -0.084 176.724 176.870 -0.103 0.000 1.346 74 L CA 0.132 54.891 54.840 -0.134 0.000 1.233 74 L CB -0.723 41.253 42.059 -0.139 0.000 1.436 74 L HN 0.212 nan 8.230 nan 0.000 0.416 75 I N -3.209 117.313 120.570 -0.080 0.000 3.095 75 I HA 0.452 4.594 4.170 -0.046 0.000 0.310 75 I C -0.364 175.751 176.117 -0.004 0.000 1.196 75 I CA -1.096 60.177 61.300 -0.045 0.000 0.985 75 I CB 2.055 40.029 38.000 -0.044 0.000 1.250 75 I HN 0.024 nan 8.210 nan 0.000 0.446 76 E N 3.371 123.597 120.200 0.042 0.000 2.351 76 E HA 0.167 4.489 4.350 -0.046 0.000 0.266 76 E C -0.346 176.296 176.600 0.069 0.000 1.031 76 E CA -0.322 56.156 56.400 0.130 0.000 0.911 76 E CB 0.553 30.388 29.700 0.225 0.000 0.986 76 E HN 0.710 nan 8.360 nan 0.000 0.446 77 R N 4.054 124.609 120.500 0.091 0.000 2.648 77 R HA 0.119 4.431 4.340 -0.046 0.000 0.341 77 R C -0.962 175.341 176.300 0.004 0.000 1.154 77 R CA -0.682 55.418 56.100 -0.000 0.000 1.228 77 R CB -0.467 29.865 30.300 0.054 0.000 1.311 77 R HN 0.402 nan 8.270 nan 0.000 0.659 78 Y N -0.634 119.719 120.300 0.089 0.000 2.357 78 Y HA 0.520 5.042 4.550 -0.046 0.000 0.340 78 Y C -2.253 173.638 175.900 -0.015 0.000 1.260 78 Y CA -3.098 55.023 58.100 0.036 0.000 1.425 78 Y CB -0.291 38.236 38.460 0.113 0.000 1.326 78 Y HN -0.003 nan 8.280 nan 0.000 0.580 79 P HA 0.064 nan 4.420 nan 0.000 0.262 79 P C 0.797 178.038 177.300 -0.098 0.000 1.182 79 P CA 2.252 65.299 63.100 -0.088 0.000 0.761 79 P CB 0.539 32.128 31.700 -0.185 0.000 0.795 80 G N 1.876 110.558 108.800 -0.198 0.000 2.234 80 G HA2 -0.261 3.671 3.960 -0.046 0.000 0.260 80 G HA3 -0.261 3.671 3.960 -0.046 0.000 0.260 80 G C 0.449 175.240 174.900 -0.182 0.000 0.987 80 G CA 0.351 45.344 45.100 -0.179 0.000 0.625 80 G HN 0.817 nan 8.290 nan 0.000 0.532 81 S N 0.549 116.043 115.700 -0.343 0.000 2.614 81 S HA 0.623 5.066 4.470 -0.046 0.000 0.265 81 S C -0.709 173.772 174.600 -0.199 0.000 1.303 81 S CA -0.391 57.544 58.200 -0.442 0.000 1.000 81 S CB 2.053 64.593 63.200 -1.100 0.000 0.935 81 S HN 0.006 nan 8.310 nan 0.000 0.551 82 P HA 0.040 nan 4.420 nan 0.000 0.216 82 P C 1.658 178.976 177.300 0.030 0.000 1.150 82 P CA 1.503 64.591 63.100 -0.020 0.000 0.837 82 P CB -0.442 31.248 31.700 -0.017 0.000 0.786 83 G N -0.659 108.115 108.800 -0.044 0.000 2.422 83 G HA2 -0.250 3.682 3.960 -0.046 0.000 0.218 83 G HA3 -0.250 3.682 3.960 -0.046 0.000 0.218 83 G C 1.829 176.737 174.900 0.015 0.000 1.140 83 G CA 0.987 46.075 45.100 -0.019 0.000 0.775 83 G HN 0.321 nan 8.290 nan 0.000 0.545 84 S N -0.599 115.098 115.700 -0.005 0.000 2.368 84 S HA -0.201 4.242 4.470 -0.046 0.000 0.225 84 S C 2.115 176.820 174.600 0.175 0.000 1.030 84 S CA 1.591 59.853 58.200 0.103 0.000 0.999 84 S CB -0.478 62.734 63.200 0.020 0.000 0.844 84 S HN 0.491 nan 8.310 nan 0.000 0.459 85 Y N 2.086 122.392 120.300 0.009 0.000 2.145 85 Y HA -0.006 4.516 4.550 -0.046 0.000 0.286 85 Y C 2.466 178.358 175.900 -0.014 0.000 1.145 85 Y CA 1.358 59.457 58.100 -0.003 0.000 1.148 85 Y CB -1.069 37.371 38.460 -0.033 0.000 0.981 85 Y HN 0.311 nan 8.280 nan 0.000 0.507 86 A N 0.357 123.129 122.820 -0.080 0.000 1.933 86 A HA -0.087 4.206 4.320 -0.046 0.000 0.218 86 A C 2.407 179.895 177.584 -0.160 0.000 1.175 86 A CA 1.831 53.777 52.037 -0.153 0.000 0.628 86 A CB -1.424 17.555 19.000 -0.034 0.000 0.814 86 A HN 0.608 nan 8.150 nan 0.000 0.444 87 A N -0.353 122.419 122.820 -0.081 0.000 1.898 87 A HA -0.116 4.176 4.320 -0.046 0.000 0.216 87 A C 2.224 179.675 177.584 -0.222 0.000 1.181 87 A CA 1.631 53.634 52.037 -0.057 0.000 0.620 87 A CB -0.452 18.617 19.000 0.116 0.000 0.819 87 A HN 0.530 nan 8.150 nan 0.000 0.442 88 R N -0.779 119.536 120.500 -0.308 0.000 2.096 88 R HA -0.141 4.171 4.340 -0.046 0.000 0.235 88 R C 2.197 178.237 176.300 -0.434 0.000 1.127 88 R CA 1.570 57.374 56.100 -0.494 0.000 0.968 88 R CB -0.146 29.955 30.300 -0.332 0.000 0.861 88 R HN 0.502 nan 8.270 nan 0.000 0.440 89 Q N -0.894 118.648 119.800 -0.429 0.000 2.123 89 Q HA -0.174 4.139 4.340 -0.046 0.000 0.199 89 Q C 1.884 177.732 176.000 -0.252 0.000 0.966 89 Q CA 1.547 57.126 55.803 -0.373 0.000 0.845 89 Q CB -0.389 28.080 28.738 -0.449 0.000 0.907 89 Q HN 0.544 nan 8.270 nan 0.000 0.439 90 H N 1.166 120.051 119.070 -0.307 0.000 2.293 90 H HA -0.032 4.496 4.556 -0.046 0.000 0.300 90 H C 1.980 177.124 175.328 -0.307 0.000 1.082 90 H CA 1.767 57.661 56.048 -0.256 0.000 1.308 90 H CB -0.296 29.335 29.762 -0.219 0.000 1.375 90 H HN 0.108 nan 8.280 nan 0.000 0.495 91 I N -0.102 120.150 120.570 -0.530 0.000 2.163 91 I HA -0.331 3.811 4.170 -0.046 0.000 0.243 91 I C 2.531 178.284 176.117 -0.607 0.000 1.085 91 I CA 1.780 62.641 61.300 -0.732 0.000 1.347 91 I CB -0.315 37.094 38.000 -0.984 0.000 1.044 91 I HN 0.368 nan 8.210 nan 0.000 0.408 92 M N -0.299 119.014 119.600 -0.478 0.000 2.117 92 M HA -0.248 4.204 4.480 -0.046 0.000 0.262 92 M C 2.387 178.517 176.300 -0.283 0.000 1.065 92 M CA 1.857 56.949 55.300 -0.347 0.000 1.114 92 M CB -0.470 31.970 32.600 -0.267 0.000 1.361 92 M HN 0.235 nan 8.290 nan 0.000 0.408 93 Q N -0.248 119.391 119.800 -0.269 0.000 2.084 93 Q HA -0.137 4.175 4.340 -0.046 0.000 0.202 93 Q C 2.172 178.040 176.000 -0.220 0.000 0.978 93 Q CA 1.098 56.780 55.803 -0.201 0.000 0.844 93 Q CB -0.138 28.505 28.738 -0.158 0.000 0.898 93 Q HN 0.376 nan 8.270 nan 0.000 0.426 94 R N 0.278 120.580 120.500 -0.330 0.000 2.148 94 R HA -0.047 4.265 4.340 -0.046 0.000 0.227 94 R C 2.042 178.185 176.300 -0.262 0.000 1.103 94 R CA 0.970 56.886 56.100 -0.306 0.000 0.983 94 R CB -0.350 29.680 30.300 -0.451 0.000 0.874 94 R HN 0.375 nan 8.270 nan 0.000 0.451 95 I N 0.802 121.181 120.570 -0.319 0.000 2.333 95 I HA -0.204 3.939 4.170 -0.046 0.000 0.246 95 I C 2.229 178.243 176.117 -0.172 0.000 1.106 95 I CA 0.911 61.998 61.300 -0.354 0.000 1.411 95 I CB -0.188 37.516 38.000 -0.494 0.000 1.082 95 I HN 0.115 nan 8.210 nan 0.000 0.420 96 Q N 0.835 120.558 119.800 -0.127 0.000 2.226 96 Q HA -0.206 4.106 4.340 -0.046 0.000 0.204 96 Q C 1.974 177.969 176.000 -0.008 0.000 0.975 96 Q CA 1.161 56.941 55.803 -0.039 0.000 0.866 96 Q CB -0.225 28.480 28.738 -0.054 0.000 0.915 96 Q HN 0.587 nan 8.270 nan 0.000 0.440 97 R N 0.114 120.594 120.500 -0.033 0.000 2.313 97 R HA 0.096 4.409 4.340 -0.046 0.000 0.199 97 R C 0.313 176.628 176.300 0.025 0.000 0.958 97 R CA 0.033 56.127 56.100 -0.009 0.000 1.047 97 R CB -0.183 30.100 30.300 -0.028 0.000 0.955 97 R HN 0.071 nan 8.270 nan 0.000 0.481 98 L N 1.600 122.858 121.223 0.058 0.000 2.418 98 L HA 0.154 4.466 4.340 -0.046 0.000 0.265 98 L C 1.357 178.306 176.870 0.132 0.000 1.143 98 L CA -0.487 54.422 54.840 0.115 0.000 0.809 98 L CB 1.132 43.309 42.059 0.198 0.000 1.124 98 L HN 0.106 nan 8.230 nan 0.000 0.456 99 Q N 1.618 121.480 119.800 0.103 0.000 2.119 99 Q HA -0.009 4.304 4.340 -0.046 0.000 0.201 99 Q C 0.769 176.802 176.000 0.054 0.000 0.972 99 Q CA 0.796 56.639 55.803 0.067 0.000 0.847 99 Q CB -0.030 28.733 28.738 0.042 0.000 0.903 99 Q HN 0.792 nan 8.270 nan 0.000 0.433 100 A N 1.832 124.690 122.820 0.063 0.000 2.555 100 A HA -0.086 4.207 4.320 -0.046 0.000 0.233 100 A C 0.081 177.599 177.584 -0.110 0.000 1.060 100 A CA -0.001 51.980 52.037 -0.092 0.000 0.759 100 A CB 0.140 18.996 19.000 -0.241 0.000 0.995 100 A HN 0.109 nan 8.150 nan 0.000 0.506 101 D N 1.624 121.901 120.400 -0.205 0.000 2.982 101 D HA 0.131 4.743 4.640 -0.046 0.000 0.238 101 D C -0.573 175.660 176.300 -0.112 0.000 1.168 101 D CA -0.100 53.831 54.000 -0.116 0.000 0.947 101 D CB -0.606 40.130 40.800 -0.106 0.000 1.147 101 D HN 0.423 nan 8.370 nan 0.000 0.450 102 W N 0.481 121.782 121.300 0.002 0.000 2.251 102 W HA 0.193 4.825 4.660 -0.047 0.000 0.327 102 W C 0.214 176.731 176.519 -0.004 0.000 1.361 102 W CA -0.682 56.663 57.345 0.001 0.000 1.234 102 W CB 0.719 30.176 29.460 -0.006 0.000 1.212 102 W HN -0.151 nan 8.180 nan 0.000 0.557 103 V N 6.187 126.258 119.914 0.261 0.000 2.334 103 V HA 0.297 4.389 4.120 -0.046 0.000 0.281 103 V C 0.025 176.204 176.094 0.141 0.000 1.016 103 V CA -0.949 61.440 62.300 0.148 0.000 0.832 103 V CB 0.544 32.421 31.823 0.091 0.000 0.999 103 V HN 0.339 nan 8.190 nan 0.000 0.439 104 L N 5.154 126.433 121.223 0.093 0.000 2.312 104 L HA 0.586 4.898 4.340 -0.046 0.000 0.281 104 L C 0.157 177.049 176.870 0.036 0.000 1.070 104 L CA -0.129 54.739 54.840 0.046 0.000 0.805 104 L CB 1.253 43.309 42.059 -0.006 0.000 1.174 104 L HN 0.623 nan 8.230 nan 0.000 0.434 105 E N 3.841 124.062 120.200 0.035 0.000 2.272 105 E HA 0.477 4.800 4.350 -0.046 0.000 0.269 105 E C -1.240 175.391 176.600 0.053 0.000 0.877 105 E CA -0.803 55.625 56.400 0.046 0.000 0.755 105 E CB 2.852 32.584 29.700 0.054 0.000 1.192 105 E HN 0.278 nan 8.360 nan 0.000 0.422 106 I N 2.525 123.135 120.570 0.065 0.000 2.328 106 I HA 0.139 4.281 4.170 -0.046 0.000 0.287 106 I C -0.342 175.860 176.117 0.141 0.000 1.012 106 I CA -0.790 60.565 61.300 0.090 0.000 1.195 106 I CB 0.878 38.919 38.000 0.068 0.000 1.350 106 I HN 0.538 nan 8.210 nan 0.000 0.464 107 D N 5.479 126.000 120.400 0.201 0.000 2.468 107 D HA 0.212 4.825 4.640 -0.046 0.000 0.218 107 D C -0.433 176.084 176.300 0.362 0.000 1.155 107 D CA 0.023 54.190 54.000 0.278 0.000 0.924 107 D CB 0.655 41.643 40.800 0.312 0.000 1.029 107 D HN 0.367 nan 8.370 nan 0.000 0.515 108 T N 4.268 118.986 114.554 0.274 0.000 2.799 108 T HA 0.566 4.888 4.350 -0.046 0.000 0.286 108 T C -0.385 174.450 174.700 0.224 0.000 0.973 108 T CA -0.444 61.777 62.100 0.203 0.000 1.035 108 T CB 0.314 69.245 68.868 0.105 0.000 0.932 108 T HN 0.358 nan 8.240 nan 0.000 0.469 109 F N 0.834 120.759 119.950 -0.041 0.000 2.711 109 F HA 0.772 5.271 4.527 -0.046 0.000 0.313 109 F C -1.994 173.810 175.800 0.006 0.000 1.141 109 F CA -1.722 56.211 58.000 -0.113 0.000 0.941 109 F CB 0.888 39.567 39.000 -0.535 0.000 1.349 109 F HN 0.322 nan 8.300 nan 0.000 0.464 110 L N 1.617 122.878 121.223 0.063 0.000 2.334 110 L HA 0.787 5.099 4.340 -0.046 0.000 0.272 110 L C -0.230 176.726 176.870 0.144 0.000 1.020 110 L CA -0.812 54.035 54.840 0.012 0.000 0.812 110 L CB 1.897 43.932 42.059 -0.040 0.000 1.264 110 L HN 0.901 nan 8.230 nan 0.000 0.439 111 S N 0.758 116.532 115.700 0.124 0.000 2.547 111 S HA 0.334 4.776 4.470 -0.046 0.000 0.270 111 S C -1.226 173.452 174.600 0.131 0.000 1.150 111 S CA -0.642 57.658 58.200 0.166 0.000 0.850 111 S CB 1.913 65.296 63.200 0.305 0.000 1.118 111 S HN 0.524 nan 8.310 nan 0.000 0.461 112 Q N 1.592 121.471 119.800 0.132 0.000 2.340 112 Q HA 0.648 4.961 4.340 -0.046 0.000 0.249 112 Q C -0.070 176.070 176.000 0.234 0.000 0.957 112 Q CA 0.359 56.297 55.803 0.225 0.000 0.882 112 Q CB 0.950 29.812 28.738 0.207 0.000 1.235 112 Q HN 0.862 nan 8.270 nan 0.000 0.439 113 T N -0.327 114.302 114.554 0.125 0.000 2.787 113 T HA 0.533 4.855 4.350 -0.046 0.000 0.297 113 T C -2.265 172.373 174.700 -0.103 0.000 1.221 113 T CA -1.620 60.502 62.100 0.037 0.000 1.006 113 T CB 1.224 69.913 68.868 -0.299 0.000 1.328 113 T HN 0.419 nan 8.240 nan 0.000 0.509 114 P HA 0.105 nan 4.420 nan 0.000 0.234 114 P C -0.131 176.786 177.300 -0.638 0.000 1.167 114 P CA 0.701 63.559 63.100 -0.404 0.000 0.763 114 P CB -0.198 31.219 31.700 -0.471 0.000 0.835 115 Y N -1.117 119.012 120.300 -0.285 0.000 2.681 115 Y HA 0.472 4.995 4.550 -0.046 0.000 0.267 115 Y C 1.532 177.287 175.900 -0.243 0.000 1.166 115 Y CA 0.071 57.992 58.100 -0.298 0.000 1.209 115 Y CB -0.070 38.121 38.460 -0.449 0.000 1.161 115 Y HN -0.089 nan 8.280 nan 0.000 0.534 116 G N -0.418 108.327 108.800 -0.092 0.000 2.685 116 G HA2 -0.244 3.688 3.960 -0.046 0.000 0.387 116 G HA3 -0.244 3.688 3.960 -0.046 0.000 0.387 116 G C -0.590 174.347 174.900 0.062 0.000 1.324 116 G CA -1.144 43.916 45.100 -0.065 0.000 0.878 116 G HN 0.207 nan 8.290 nan 0.000 0.527 117 Y N 0.734 120.994 120.300 -0.067 0.000 2.610 117 Y HA 0.367 4.889 4.550 -0.046 0.000 0.332 117 Y C 1.641 177.479 175.900 -0.102 0.000 1.201 117 Y CA 0.039 58.108 58.100 -0.050 0.000 1.465 117 Y CB 0.430 38.873 38.460 -0.028 0.000 1.283 117 Y HN 0.489 nan 8.280 nan 0.000 0.563 118 R N 0.991 121.517 120.500 0.042 0.000 2.799 118 R HA 0.368 4.681 4.340 -0.046 0.000 0.270 118 R C -1.272 174.904 176.300 -0.206 0.000 1.010 118 R CA -0.979 55.026 56.100 -0.158 0.000 0.916 118 R CB 2.169 32.251 30.300 -0.363 0.000 1.228 118 R HN 0.502 nan 8.270 nan 0.000 0.469 119 S N 0.793 116.281 115.700 -0.353 0.000 2.525 119 S HA 0.705 5.147 4.470 -0.046 0.000 0.290 119 S C -1.226 173.000 174.600 -0.623 0.000 1.152 119 S CA -0.425 57.568 58.200 -0.344 0.000 1.072 119 S CB 0.425 63.497 63.200 -0.213 0.000 1.027 119 S HN 0.346 nan 8.310 nan 0.000 0.500 120 F N 1.296 120.896 119.950 -0.584 0.000 2.603 120 F HA 0.592 5.091 4.527 -0.046 0.000 0.317 120 F C 0.196 175.793 175.800 -0.338 0.000 1.066 120 F CA -0.728 56.959 58.000 -0.523 0.000 0.941 120 F CB 2.497 40.984 39.000 -0.854 0.000 1.291 120 F HN 0.400 nan 8.300 nan 0.000 0.472 121 S N 1.755 117.574 115.700 0.198 0.000 2.737 121 S HA 0.314 4.757 4.470 -0.046 0.000 0.269 121 S C -1.169 173.708 174.600 0.461 0.000 1.150 121 S CA -0.958 57.417 58.200 0.293 0.000 1.077 121 S CB 0.735 64.063 63.200 0.213 0.000 1.075 121 S HN 0.434 nan 8.310 nan 0.000 0.476 122 N N 2.049 121.044 118.700 0.492 0.000 2.503 122 N HA 0.453 5.165 4.740 -0.046 0.000 0.267 122 N C -0.564 175.121 175.510 0.292 0.000 1.214 122 N CA -0.072 53.260 53.050 0.471 0.000 0.959 122 N CB 0.739 39.489 38.487 0.439 0.000 1.142 122 N HN 0.514 nan 8.380 nan 0.000 0.455 123 I N 2.045 122.747 120.570 0.219 0.000 2.389 123 I HA 0.348 4.491 4.170 -0.046 0.000 0.288 123 I C -0.512 175.672 176.117 0.112 0.000 0.999 123 I CA -0.588 60.760 61.300 0.081 0.000 1.129 123 I CB 1.077 39.003 38.000 -0.123 0.000 1.288 123 I HN 0.222 nan 8.210 nan 0.000 0.444 124 I N 5.171 125.778 120.570 0.063 0.000 2.418 124 I HA 0.281 4.424 4.170 -0.046 0.000 0.287 124 I C -0.002 176.143 176.117 0.047 0.000 1.008 124 I CA -0.066 61.253 61.300 0.030 0.000 1.104 124 I CB 1.966 39.970 38.000 0.007 0.000 1.264 124 I HN 0.389 nan 8.210 nan 0.000 0.438 125 S N 4.000 119.736 115.700 0.061 0.000 2.474 125 S HA 0.688 5.130 4.470 -0.046 0.000 0.321 125 S C -0.571 174.217 174.600 0.314 0.000 1.080 125 S CA -0.295 57.981 58.200 0.126 0.000 1.106 125 S CB 0.454 63.598 63.200 -0.094 0.000 0.984 125 S HN 0.611 nan 8.310 nan 0.000 0.464 126 T N 5.721 120.477 114.554 0.336 0.000 2.841 126 T HA 0.449 4.771 4.350 -0.046 0.000 0.285 126 T C -0.616 174.172 174.700 0.146 0.000 0.991 126 T CA -0.521 61.709 62.100 0.216 0.000 0.966 126 T CB 0.913 69.775 68.868 -0.011 0.000 0.962 126 T HN 0.508 nan 8.240 nan 0.000 0.438 127 L N 3.657 124.869 121.223 -0.018 0.000 2.289 127 L HA 0.427 4.739 4.340 -0.046 0.000 0.285 127 L C 0.205 177.087 176.870 0.019 0.000 1.049 127 L CA -0.765 53.941 54.840 -0.224 0.000 0.804 127 L CB 0.458 42.194 42.059 -0.537 0.000 1.195 127 L HN 0.771 nan 8.230 nan 0.000 0.428 128 N N 2.519 121.214 118.700 -0.008 0.000 2.648 128 N HA -0.141 4.571 4.740 -0.046 0.000 0.265 128 N C -2.195 173.434 175.510 0.198 0.000 1.100 128 N CA -0.072 53.006 53.050 0.045 0.000 0.715 128 N CB -0.653 37.814 38.487 -0.033 0.000 0.881 128 N HN 0.454 nan 8.380 nan 0.000 0.548 129 P HA -0.194 nan 4.420 nan 0.000 0.216 129 P C 1.628 179.067 177.300 0.231 0.000 1.154 129 P CA 2.061 65.241 63.100 0.134 0.000 0.865 129 P CB -0.010 31.733 31.700 0.072 0.000 0.789 130 T N -3.980 110.657 114.554 0.138 0.000 3.148 130 T HA 0.295 4.617 4.350 -0.046 0.000 0.253 130 T C 0.858 175.578 174.700 0.034 0.000 1.134 130 T CA -0.068 62.077 62.100 0.075 0.000 1.051 130 T CB -0.879 67.977 68.868 -0.021 0.000 0.959 130 T HN 0.059 nan 8.240 nan 0.000 0.525 131 A N 1.717 124.608 122.820 0.119 0.000 2.522 131 A HA 0.271 4.563 4.320 -0.046 0.000 0.256 131 A C 1.443 179.062 177.584 0.058 0.000 1.086 131 A CA -0.362 51.646 52.037 -0.048 0.000 0.763 131 A CB 0.173 19.011 19.000 -0.270 0.000 1.024 131 A HN 0.462 nan 8.150 nan 0.000 0.502 132 K N 1.563 121.842 120.400 -0.202 0.000 2.063 132 K HA -0.146 4.147 4.320 -0.046 0.000 0.208 132 K C 0.414 176.983 176.600 -0.052 0.000 1.048 132 K CA 1.341 57.399 56.287 -0.382 0.000 0.928 132 K CB -0.058 31.792 32.500 -1.083 0.000 0.713 132 K HN 0.738 nan 8.250 nan 0.000 0.442 133 R N 0.135 120.579 120.500 -0.093 0.000 2.711 133 R HA 0.377 4.689 4.340 -0.046 0.000 0.284 133 R C -0.978 175.206 176.300 -0.193 0.000 0.968 133 R CA -0.607 55.518 56.100 0.042 0.000 0.924 133 R CB 1.612 31.949 30.300 0.061 0.000 1.162 133 R HN 0.088 nan 8.270 nan 0.000 0.465 134 H N 0.422 119.501 119.070 0.015 0.000 2.894 134 H HA 0.277 4.805 4.556 -0.047 0.000 0.367 134 H C -1.359 173.916 175.328 -0.088 0.000 1.144 134 H CA -0.835 55.190 56.048 -0.039 0.000 1.180 134 H CB 1.721 31.453 29.762 -0.050 0.000 1.758 134 H HN 0.270 nan 8.280 nan 0.000 0.541 135 L N 3.277 124.472 121.223 -0.046 0.000 2.305 135 L HA 0.521 4.833 4.340 -0.046 0.000 0.281 135 L C -1.150 175.646 176.870 -0.122 0.000 1.085 135 L CA -0.299 54.395 54.840 -0.243 0.000 0.813 135 L CB 0.629 42.431 42.059 -0.428 0.000 1.157 135 L HN 0.444 nan 8.230 nan 0.000 0.436 136 V N 6.583 126.403 119.914 -0.157 0.000 2.417 136 V HA 0.445 4.537 4.120 -0.046 0.000 0.291 136 V C 0.076 176.070 176.094 -0.166 0.000 1.024 136 V CA -0.610 61.605 62.300 -0.142 0.000 0.861 136 V CB 1.344 33.066 31.823 -0.169 0.000 0.985 136 V HN 0.644 nan 8.190 nan 0.000 0.436 137 L N 4.229 125.355 121.223 -0.161 0.000 2.325 137 L HA 0.967 5.279 4.340 -0.046 0.000 0.278 137 L C 0.161 176.872 176.870 -0.264 0.000 1.023 137 L CA -0.375 54.359 54.840 -0.177 0.000 0.811 137 L CB 1.779 43.751 42.059 -0.146 0.000 1.249 137 L HN 0.796 nan 8.230 nan 0.000 0.431 138 A N 1.788 124.475 122.820 -0.221 0.000 2.609 138 A HA 0.883 5.175 4.320 -0.046 0.000 0.291 138 A C -0.970 176.557 177.584 -0.094 0.000 1.096 138 A CA -0.443 51.443 52.037 -0.252 0.000 0.684 138 A CB 1.779 20.689 19.000 -0.150 0.000 1.282 138 A HN 0.993 nan 8.150 nan 0.000 0.412 139 C N -0.907 118.376 119.300 -0.028 0.000 3.249 139 C HA 0.853 5.285 4.460 -0.046 0.000 0.350 139 C C -0.979 174.229 174.990 0.363 0.000 1.431 139 C CA -0.442 58.671 59.018 0.158 0.000 1.209 139 C CB 0.460 28.218 27.740 0.029 0.000 1.546 139 C HN 1.848 nan 8.230 nan 0.000 0.450 140 H N -0.633 118.635 119.070 0.330 0.000 2.469 140 H HA 0.667 5.194 4.556 -0.047 0.000 0.342 140 H C -0.140 175.399 175.328 0.352 0.000 1.115 140 H CA -0.209 56.066 56.048 0.379 0.000 1.204 140 H CB 0.890 30.832 29.762 0.300 0.000 1.492 140 H HN 0.919 nan 8.280 nan 0.000 0.499 141 Y N 0.975 121.454 120.300 0.298 0.000 2.449 141 Y HA 0.175 4.697 4.550 -0.046 0.000 0.254 141 Y C -0.212 175.804 175.900 0.193 0.000 1.140 141 Y CA -0.746 57.455 58.100 0.169 0.000 1.272 141 Y CB -0.002 38.550 38.460 0.153 0.000 1.114 141 Y HN 0.670 nan 8.280 nan 0.000 0.525 142 D N 1.870 122.206 120.400 -0.105 0.000 2.344 142 D HA 0.218 4.830 4.640 -0.046 0.000 0.244 142 D C -0.277 176.166 176.300 0.238 0.000 1.134 142 D CA 0.080 54.059 54.000 -0.035 0.000 0.930 142 D CB 1.764 42.545 40.800 -0.032 0.000 1.175 142 D HN 0.297 nan 8.370 nan 0.000 0.437 143 S N -0.557 115.271 115.700 0.214 0.000 2.513 143 S HA 0.347 4.790 4.470 -0.046 0.000 0.299 143 S C -0.178 174.595 174.600 0.288 0.000 1.087 143 S CA -1.157 57.240 58.200 0.329 0.000 1.012 143 S CB 2.015 65.388 63.200 0.289 0.000 1.044 143 S HN 0.570 nan 8.310 nan 0.000 0.485 144 K N 1.570 122.117 120.400 0.246 0.000 2.484 144 K HA 0.004 4.296 4.320 -0.046 0.000 0.280 144 K C -0.779 175.666 176.600 -0.258 0.000 1.013 144 K CA -0.258 55.896 56.287 -0.220 0.000 1.029 144 K CB 0.095 32.164 32.500 -0.719 0.000 0.902 144 K HN 0.718 nan 8.250 nan 0.000 0.481 145 Y N 4.984 124.995 120.300 -0.482 0.000 2.442 145 Y HA 0.248 4.770 4.550 -0.046 0.000 0.330 145 Y C -1.321 174.164 175.900 -0.692 0.000 1.129 145 Y CA 0.127 57.938 58.100 -0.481 0.000 1.365 145 Y CB 0.288 38.403 38.460 -0.575 0.000 1.233 145 Y HN 0.434 nan 8.280 nan 0.000 0.529 146 F N 3.421 122.622 119.950 -1.248 0.000 2.596 146 F HA 0.315 4.814 4.527 -0.047 0.000 0.311 146 F C -0.277 174.987 175.800 -0.894 0.000 1.116 146 F CA -0.998 56.463 58.000 -0.897 0.000 0.957 146 F CB 1.713 40.464 39.000 -0.416 0.000 1.250 146 F HN 0.518 nan 8.300 nan 0.000 0.444 147 S N 1.704 117.171 115.700 -0.388 0.000 2.580 147 S HA 0.311 4.754 4.470 -0.046 0.000 0.274 147 S C -0.349 174.325 174.600 0.123 0.000 1.329 147 S CA -0.717 57.400 58.200 -0.139 0.000 1.036 147 S CB 0.275 63.489 63.200 0.023 0.000 0.919 147 S HN 0.490 nan 8.310 nan 0.000 0.515 148 H N 0.740 119.855 119.070 0.076 0.000 3.001 148 H HA 0.145 4.673 4.556 -0.046 0.000 0.334 148 H C -0.736 174.695 175.328 0.171 0.000 1.034 148 H CA -0.168 55.948 56.048 0.113 0.000 1.420 148 H CB -0.067 29.743 29.762 0.080 0.000 1.405 148 H HN 0.825 nan 8.280 nan 0.000 0.593 149 W N 3.800 125.162 121.300 0.103 0.000 2.554 149 W HA 0.264 4.898 4.660 -0.045 0.000 0.324 149 W C -0.335 176.198 176.519 0.023 0.000 1.018 149 W CA -0.781 56.588 57.345 0.041 0.000 1.243 149 W CB 0.313 29.769 29.460 -0.006 0.000 1.345 149 W HN 0.804 nan 8.180 nan 0.000 0.441 150 N N 6.064 124.442 118.700 -0.537 0.000 2.725 150 N HA -0.341 4.371 4.740 -0.046 0.000 0.251 150 N C -0.017 175.355 175.510 -0.230 0.000 1.031 150 N CA 0.849 53.569 53.050 -0.549 0.000 0.720 150 N CB -0.826 37.030 38.487 -1.052 0.000 0.930 150 N HN 0.706 nan 8.380 nan 0.000 0.543 151 N N -1.895 116.745 118.700 -0.099 0.000 2.828 151 N HA -0.190 4.522 4.740 -0.046 0.000 0.248 151 N C -0.549 174.929 175.510 -0.053 0.000 1.044 151 N CA 1.327 54.343 53.050 -0.056 0.000 0.851 151 N CB -0.616 37.831 38.487 -0.067 0.000 1.136 151 N HN 0.587 nan 8.380 nan 0.000 0.572 152 R N 0.380 120.887 120.500 0.012 0.000 2.428 152 R HA 0.637 4.949 4.340 -0.046 0.000 0.294 152 R C -0.116 176.189 176.300 0.009 0.000 1.000 152 R CA -0.593 55.532 56.100 0.042 0.000 0.960 152 R CB 1.804 32.207 30.300 0.171 0.000 1.076 152 R HN -0.154 nan 8.270 nan 0.000 0.475 153 V N 3.490 123.375 119.914 -0.049 0.000 2.604 153 V HA 0.261 4.354 4.120 -0.046 0.000 0.305 153 V C -0.671 175.458 176.094 0.059 0.000 1.043 153 V CA -0.832 61.442 62.300 -0.044 0.000 0.888 153 V CB 1.621 33.332 31.823 -0.187 0.000 0.995 153 V HN 0.565 nan 8.190 nan 0.000 0.429 154 F N 5.700 125.667 119.950 0.027 0.000 2.444 154 F HA 0.416 4.915 4.527 -0.047 0.000 0.360 154 F C 0.890 176.731 175.800 0.068 0.000 1.106 154 F CA -0.126 57.890 58.000 0.027 0.000 1.170 154 F CB 1.325 40.392 39.000 0.111 0.000 1.113 154 F HN 0.337 nan 8.300 nan 0.000 0.521 155 V N 3.521 123.061 119.914 -0.623 0.000 3.427 155 V HA 0.392 4.485 4.120 -0.046 0.000 0.305 155 V C 0.960 176.710 176.094 -0.574 0.000 1.412 155 V CA 0.140 62.183 62.300 -0.428 0.000 1.086 155 V CB -0.381 31.306 31.823 -0.227 0.000 0.964 155 V HN 1.208 nan 8.190 nan 0.000 0.439 156 G N 1.344 109.403 108.800 -1.234 0.000 2.306 156 G HA2 -0.148 3.784 3.960 -0.046 0.000 0.274 156 G HA3 -0.148 3.784 3.960 -0.046 0.000 0.274 156 G C 1.003 175.759 174.900 -0.241 0.000 0.890 156 G CA 0.786 45.512 45.100 -0.622 0.000 1.298 156 G HN 1.415 nan 8.290 nan 0.000 0.445 157 A N 1.193 123.879 122.820 -0.224 0.000 1.858 157 A HA 0.016 4.309 4.320 -0.046 0.000 0.216 157 A C 2.675 180.209 177.584 -0.083 0.000 1.190 157 A CA 2.729 54.680 52.037 -0.143 0.000 0.617 157 A CB -0.651 18.280 19.000 -0.115 0.000 0.827 157 A HN 1.664 nan 8.150 nan 0.000 0.443 158 T N -3.528 111.013 114.554 -0.022 0.000 3.067 158 T HA 0.061 4.383 4.350 -0.046 0.000 0.261 158 T C 0.317 175.049 174.700 0.054 0.000 1.110 158 T CA 1.038 63.151 62.100 0.022 0.000 1.113 158 T CB -0.031 68.876 68.868 0.065 0.000 0.917 158 T HN 0.263 nan 8.240 nan 0.000 0.499 159 D N 0.919 121.366 120.400 0.077 0.000 2.456 159 D HA 0.378 4.990 4.640 -0.046 0.000 0.287 159 D C -0.766 175.599 176.300 0.108 0.000 1.186 159 D CA -0.520 53.585 54.000 0.174 0.000 0.916 159 D CB 0.415 41.424 40.800 0.348 0.000 1.029 159 D HN 0.090 nan 8.370 nan 0.000 0.498 160 S N 1.028 116.619 115.700 -0.183 0.000 2.474 160 S HA 0.372 4.815 4.470 -0.046 0.000 0.224 160 S C 1.286 175.823 174.600 -0.106 0.000 1.209 160 S CA -0.109 57.993 58.200 -0.163 0.000 1.212 160 S CB 1.024 64.050 63.200 -0.290 0.000 1.137 160 S HN 0.465 nan 8.310 nan 0.000 0.446 161 A N 0.960 123.729 122.820 -0.085 0.000 1.883 161 A HA -0.054 4.238 4.320 -0.046 0.000 0.217 161 A C 2.052 179.584 177.584 -0.087 0.000 1.186 161 A CA 1.791 53.781 52.037 -0.080 0.000 0.624 161 A CB -0.699 18.228 19.000 -0.122 0.000 0.822 161 A HN 0.447 nan 8.150 nan 0.000 0.444 162 V N 0.363 120.214 119.914 -0.105 0.000 2.261 162 V HA -0.163 3.929 4.120 -0.046 0.000 0.246 162 V C -0.070 175.998 176.094 -0.044 0.000 1.047 162 V CA 2.552 64.787 62.300 -0.108 0.000 1.015 162 V CB -1.440 30.327 31.823 -0.094 0.000 0.642 162 V HN 0.358 nan 8.190 nan 0.000 0.446 163 P HA -0.139 nan 4.420 nan 0.000 0.216 163 P C 1.865 179.178 177.300 0.022 0.000 1.153 163 P CA 1.655 64.758 63.100 0.005 0.000 0.858 163 P CB -0.178 31.532 31.700 0.016 0.000 0.789 164 C N -0.613 118.723 119.300 0.060 0.000 2.413 164 C HA -0.126 4.306 4.460 -0.046 0.000 0.277 164 C C 2.898 177.969 174.990 0.136 0.000 1.228 164 C CA 1.516 60.649 59.018 0.191 0.000 1.731 164 C CB -1.780 26.071 27.740 0.184 0.000 2.042 164 C HN 0.231 nan 8.230 nan 0.000 0.468 165 A N -0.228 122.611 122.820 0.032 0.000 1.933 165 A HA -0.198 4.095 4.320 -0.046 0.000 0.218 165 A C 2.111 179.697 177.584 0.004 0.000 1.175 165 A CA 1.919 53.953 52.037 -0.004 0.000 0.628 165 A CB -0.570 18.380 19.000 -0.082 0.000 0.814 165 A HN 0.651 nan 8.150 nan 0.000 0.444 166 M N -1.483 118.119 119.600 0.003 0.000 2.159 166 M HA -0.130 4.322 4.480 -0.046 0.000 0.263 166 M C 2.351 178.657 176.300 0.010 0.000 1.063 166 M CA 1.686 56.991 55.300 0.008 0.000 1.110 166 M CB -0.393 32.210 32.600 0.005 0.000 1.374 166 M HN 0.417 nan 8.290 nan 0.000 0.411 167 M N -0.187 119.418 119.600 0.009 0.000 2.132 167 M HA -0.153 4.300 4.480 -0.046 0.000 0.263 167 M C 2.035 178.343 176.300 0.014 0.000 1.065 167 M CA 1.425 56.715 55.300 -0.016 0.000 1.122 167 M CB -0.294 32.239 32.600 -0.113 0.000 1.365 167 M HN 0.251 nan 8.290 nan 0.000 0.411 168 L N -0.370 120.877 121.223 0.040 0.000 2.056 168 L HA -0.196 4.116 4.340 -0.046 0.000 0.207 168 L C 2.516 179.369 176.870 -0.028 0.000 1.078 168 L CA 1.139 55.959 54.840 -0.034 0.000 0.749 168 L CB -0.650 41.358 42.059 -0.084 0.000 0.901 168 L HN 0.267 nan 8.230 nan 0.000 0.433 169 E N 0.917 121.116 120.200 -0.001 0.000 2.110 169 E HA -0.244 4.079 4.350 -0.046 0.000 0.193 169 E C 2.104 178.722 176.600 0.030 0.000 0.988 169 E CA 1.241 57.650 56.400 0.016 0.000 0.804 169 E CB -0.309 29.407 29.700 0.027 0.000 0.745 169 E HN 0.421 nan 8.360 nan 0.000 0.458 170 L N -0.393 120.851 121.223 0.034 0.000 2.056 170 L HA -0.049 4.263 4.340 -0.046 0.000 0.207 170 L C 2.294 179.217 176.870 0.089 0.000 1.078 170 L CA 1.648 56.523 54.840 0.057 0.000 0.749 170 L CB -0.500 41.592 42.059 0.055 0.000 0.901 170 L HN 0.243 nan 8.230 nan 0.000 0.433 171 A N 0.057 122.924 122.820 0.078 0.000 1.902 171 A HA -0.259 4.034 4.320 -0.046 0.000 0.217 171 A C 2.482 180.155 177.584 0.147 0.000 1.181 171 A CA 1.849 53.980 52.037 0.158 0.000 0.623 171 A CB -0.690 18.291 19.000 -0.032 0.000 0.818 171 A HN 0.534 nan 8.150 nan 0.000 0.443 172 R N -0.366 120.174 120.500 0.065 0.000 2.062 172 R HA -0.088 4.224 4.340 -0.046 0.000 0.231 172 R C 2.337 178.676 176.300 0.066 0.000 1.136 172 R CA 1.515 57.650 56.100 0.058 0.000 0.948 172 R CB -0.492 29.822 30.300 0.023 0.000 0.845 172 R HN 0.409 nan 8.270 nan 0.000 0.430 173 A N 1.022 123.876 122.820 0.057 0.000 1.978 173 A HA -0.090 4.202 4.320 -0.046 0.000 0.220 173 A C 1.971 179.590 177.584 0.059 0.000 1.170 173 A CA 1.202 53.268 52.037 0.049 0.000 0.636 173 A CB -0.276 18.748 19.000 0.040 0.000 0.810 173 A HN 0.390 nan 8.150 nan 0.000 0.448 174 L N -0.914 120.358 121.223 0.081 0.000 2.667 174 L HA 0.080 4.392 4.340 -0.046 0.000 0.232 174 L C 1.511 178.434 176.870 0.089 0.000 1.138 174 L CA 0.158 55.047 54.840 0.082 0.000 0.921 174 L CB -0.180 41.935 42.059 0.093 0.000 1.180 174 L HN 0.241 nan 8.230 nan 0.000 0.487 175 D N 1.701 122.164 120.400 0.104 0.000 2.126 175 D HA -0.286 4.326 4.640 -0.046 0.000 0.190 175 D C 2.122 178.458 176.300 0.061 0.000 1.001 175 D CA 1.663 55.729 54.000 0.111 0.000 0.841 175 D CB 0.246 41.114 40.800 0.114 0.000 0.949 175 D HN 0.172 nan 8.370 nan 0.000 0.446 176 K N 0.019 120.447 120.400 0.047 0.000 2.063 176 K HA -0.175 4.117 4.320 -0.046 0.000 0.208 176 K C 2.065 178.676 176.600 0.019 0.000 1.048 176 K CA 1.299 57.604 56.287 0.030 0.000 0.928 176 K CB 0.049 32.568 32.500 0.031 0.000 0.713 176 K HN 0.036 nan 8.250 nan 0.000 0.442 177 K N 0.384 120.799 120.400 0.025 0.000 2.103 177 K HA -0.039 4.253 4.320 -0.046 0.000 0.204 177 K C 2.047 178.644 176.600 -0.005 0.000 1.052 177 K CA 1.106 57.403 56.287 0.016 0.000 0.945 177 K CB -0.019 32.499 32.500 0.029 0.000 0.722 177 K HN 0.130 nan 8.250 nan 0.000 0.443 178 L N 0.777 121.995 121.223 -0.009 0.000 2.141 178 L HA -0.150 4.163 4.340 -0.046 0.000 0.209 178 L C 2.287 179.088 176.870 -0.115 0.000 1.094 178 L CA 0.343 55.142 54.840 -0.069 0.000 0.763 178 L CB -0.387 41.631 42.059 -0.069 0.000 0.908 178 L HN 0.182 nan 8.230 nan 0.000 0.437 179 L N 0.253 121.433 121.223 -0.071 0.000 2.127 179 L HA -0.204 4.108 4.340 -0.046 0.000 0.211 179 L C 2.701 179.532 176.870 -0.065 0.000 1.089 179 L CA 2.056 56.853 54.840 -0.072 0.000 0.757 179 L CB -0.547 41.494 42.059 -0.030 0.000 0.899 179 L HN 0.341 nan 8.230 nan 0.000 0.434 180 S N -1.461 114.211 115.700 -0.047 0.000 2.507 180 S HA -0.115 4.327 4.470 -0.046 0.000 0.235 180 S C 1.798 176.367 174.600 -0.052 0.000 0.988 180 S CA 1.013 59.190 58.200 -0.038 0.000 0.944 180 S CB -0.828 62.361 63.200 -0.019 0.000 0.762 180 S HN 0.554 nan 8.310 nan 0.000 0.526 181 L N 0.360 121.536 121.223 -0.079 0.000 2.492 181 L HA 0.227 4.540 4.340 -0.046 0.000 0.223 181 L C 1.572 178.383 176.870 -0.099 0.000 1.132 181 L CA 0.211 54.994 54.840 -0.094 0.000 0.850 181 L CB -0.232 41.749 42.059 -0.129 0.000 0.966 181 L HN 0.297 nan 8.230 nan 0.000 0.454 190 D N 2.320 122.659 120.400 -0.102 0.000 2.767 190 D HA 0.242 4.855 4.640 -0.046 0.000 0.231 190 D C -0.789 175.397 176.300 -0.189 0.000 1.105 190 D CA 0.095 54.006 54.000 -0.149 0.000 1.024 190 D CB -0.240 40.454 40.800 -0.177 0.000 1.123 190 D HN 0.248 nan 8.370 nan 0.000 0.470 191 L N 0.505 121.615 121.223 -0.189 0.000 2.385 191 L HA 0.605 4.917 4.340 -0.046 0.000 0.273 191 L C -0.658 176.061 176.870 -0.252 0.000 0.990 191 L CA -0.221 54.482 54.840 -0.230 0.000 0.821 191 L CB 1.888 43.834 42.059 -0.189 0.000 1.279 191 L HN -0.012 nan 8.230 nan 0.000 0.412 192 S N 3.312 118.777 115.700 -0.392 0.000 2.998 192 S HA 0.790 5.232 4.470 -0.046 0.000 0.323 192 S C -1.617 172.909 174.600 -0.124 0.000 1.141 192 S CA -0.518 57.517 58.200 -0.275 0.000 0.873 192 S CB 0.985 64.013 63.200 -0.287 0.000 1.315 192 S HN 0.742 nan 8.310 nan 0.000 0.637 193 L N 1.906 123.141 121.223 0.020 0.000 2.333 193 L HA 0.730 5.042 4.340 -0.046 0.000 0.269 193 L C -0.814 176.205 176.870 0.248 0.000 1.010 193 L CA -0.061 54.849 54.840 0.118 0.000 0.818 193 L CB 1.772 43.871 42.059 0.066 0.000 1.306 193 L HN 0.772 nan 8.230 nan 0.000 0.430 194 Q N 3.379 123.293 119.800 0.191 0.000 2.345 194 Q HA 0.632 4.944 4.340 -0.046 0.000 0.275 194 Q C -2.214 173.811 176.000 0.041 0.000 1.063 194 Q CA -0.669 55.213 55.803 0.132 0.000 0.819 194 Q CB 1.975 30.669 28.738 -0.073 0.000 1.356 194 Q HN 0.737 nan 8.270 nan 0.000 0.418 195 L N 4.468 125.694 121.223 0.005 0.000 2.362 195 L HA 0.633 4.945 4.340 -0.046 0.000 0.275 195 L C -0.716 175.960 176.870 -0.324 0.000 0.998 195 L CA -0.805 53.896 54.840 -0.230 0.000 0.820 195 L CB 1.829 43.711 42.059 -0.295 0.000 1.270 195 L HN 0.590 nan 8.230 nan 0.000 0.415 196 I N 2.455 122.708 120.570 -0.529 0.000 2.465 196 I HA 0.368 4.511 4.170 -0.046 0.000 0.291 196 I C -1.123 174.556 176.117 -0.730 0.000 1.014 196 I CA -0.286 60.673 61.300 -0.568 0.000 1.093 196 I CB 2.011 39.547 38.000 -0.774 0.000 1.267 196 I HN 0.370 nan 8.210 nan 0.000 0.431 197 F N 5.875 125.653 119.950 -0.286 0.000 2.359 197 F HA 0.437 4.936 4.527 -0.046 0.000 0.369 197 F C -0.153 175.742 175.800 0.159 0.000 1.084 197 F CA -0.550 57.425 58.000 -0.042 0.000 1.096 197 F CB 0.569 39.536 39.000 -0.055 0.000 1.335 197 F HN 0.181 nan 8.300 nan 0.000 0.457 198 F N 1.540 121.751 119.950 0.434 0.000 2.471 198 F HA 0.180 4.679 4.527 -0.046 0.000 0.353 198 F C 0.750 176.782 175.800 0.387 0.000 1.113 198 F CA -0.217 58.026 58.000 0.405 0.000 1.262 198 F CB 0.374 39.556 39.000 0.303 0.000 1.146 198 F HN 0.338 nan 8.300 nan 0.000 0.578 199 D N 0.540 121.268 120.400 0.546 0.000 2.268 199 D HA 0.380 4.993 4.640 -0.046 0.000 0.249 199 D C 0.671 177.185 176.300 0.356 0.000 1.008 199 D CA 0.061 54.200 54.000 0.232 0.000 0.939 199 D CB 1.562 42.556 40.800 0.323 0.000 1.170 199 D HN 0.746 nan 8.370 nan 0.000 0.468 200 G N 2.248 111.232 108.800 0.307 0.000 2.356 200 G HA2 -0.296 3.637 3.960 -0.046 0.000 0.296 200 G HA3 -0.296 3.637 3.960 -0.046 0.000 0.296 200 G C 0.868 175.908 174.900 0.234 0.000 1.022 200 G CA 0.819 46.147 45.100 0.380 0.000 0.961 200 G HN 0.601 nan 8.290 nan 0.000 0.510 201 E N -0.163 120.079 120.200 0.070 0.000 2.107 201 E HA -0.076 4.247 4.350 -0.046 0.000 0.191 201 E C 0.987 177.538 176.600 -0.082 0.000 0.982 201 E CA 0.768 57.123 56.400 -0.076 0.000 0.809 201 E CB 0.069 29.568 29.700 -0.335 0.000 0.756 201 E HN 0.686 nan 8.360 nan 0.000 0.459 202 E N 0.595 120.724 120.200 -0.117 0.000 2.383 202 E HA 0.283 4.605 4.350 -0.046 0.000 0.264 202 E C -0.339 176.231 176.600 -0.050 0.000 1.050 202 E CA -0.070 56.273 56.400 -0.094 0.000 0.896 202 E CB 1.150 30.744 29.700 -0.178 0.000 0.982 202 E HN 0.198 nan 8.360 nan 0.000 0.424 203 A N 1.988 124.796 122.820 -0.020 0.000 2.351 203 A HA 0.240 4.532 4.320 -0.046 0.000 0.257 203 A C 0.415 177.957 177.584 -0.070 0.000 1.087 203 A CA -0.265 51.794 52.037 0.037 0.000 0.798 203 A CB 0.080 19.119 19.000 0.065 0.000 1.033 203 A HN 0.622 nan 8.150 nan 0.000 0.488 204 F N 0.357 120.373 119.950 0.109 0.000 2.293 204 F HA 0.040 4.540 4.527 -0.046 0.000 0.297 204 F C 1.365 177.163 175.800 -0.004 0.000 1.089 204 F CA 1.137 59.185 58.000 0.081 0.000 1.377 204 F CB -0.094 39.013 39.000 0.177 0.000 1.051 204 F HN 0.399 nan 8.300 nan 0.000 0.511 205 L N -2.218 119.075 121.223 0.116 0.000 2.613 205 L HA 0.244 4.556 4.340 -0.046 0.000 0.200 205 L C 0.199 176.982 176.870 -0.145 0.000 1.467 205 L CA -0.622 54.208 54.840 -0.017 0.000 2.933 205 L CB -0.396 41.675 42.059 0.020 0.000 2.750 205 L HN -0.179 nan 8.230 nan 0.000 0.990 206 H N -1.491 117.611 119.070 0.053 0.000 2.616 206 H HA 0.111 4.639 4.556 -0.046 0.000 0.353 206 H C -1.325 174.089 175.328 0.142 0.000 1.170 206 H CA -0.997 55.119 56.048 0.114 0.000 1.212 206 H CB 1.550 31.395 29.762 0.139 0.000 1.653 206 H HN 0.311 nan 8.280 nan 0.000 0.537 207 W N 3.009 124.451 121.300 0.236 0.000 2.391 207 W HA 0.123 4.758 4.660 -0.042 0.000 0.339 207 W C -0.232 176.348 176.519 0.102 0.000 1.252 207 W CA 0.745 58.178 57.345 0.147 0.000 1.304 207 W CB 0.297 29.859 29.460 0.171 0.000 1.179 207 W HN 0.475 nan 8.180 nan 0.000 0.567 208 S N 4.094 119.002 115.700 -1.320 0.000 2.570 208 S HA 0.470 4.912 4.470 -0.046 0.000 0.270 208 S C -2.347 171.306 174.600 -1.579 0.000 1.149 208 S CA -1.343 56.005 58.200 -1.419 0.000 0.837 208 S CB 2.114 64.990 63.200 -0.541 0.000 1.124 208 S HN 0.266 nan 8.310 nan 0.000 0.465 209 P HA -0.082 nan 4.420 nan 0.000 0.218 209 P C 0.814 177.874 177.300 -0.400 0.000 1.148 209 P CA 1.461 64.246 63.100 -0.524 0.000 0.822 209 P CB 0.033 31.584 31.700 -0.249 0.000 0.784 210 Q N -1.745 117.833 119.800 -0.371 0.000 2.376 210 Q HA 0.050 4.363 4.340 -0.046 0.000 0.206 210 Q C 0.505 176.323 176.000 -0.303 0.000 0.921 210 Q CA 0.655 56.300 55.803 -0.264 0.000 0.911 210 Q CB -0.331 28.318 28.738 -0.149 0.000 1.032 210 Q HN 0.133 nan 8.270 nan 0.000 0.510 211 D N 1.001 121.198 120.400 -0.339 0.000 2.485 211 D HA 0.364 4.976 4.640 -0.046 0.000 0.256 211 D C -1.096 175.016 176.300 -0.314 0.000 1.141 211 D CA -0.195 53.693 54.000 -0.187 0.000 0.942 211 D CB -0.063 40.723 40.800 -0.024 0.000 1.003 211 D HN 0.120 nan 8.370 nan 0.000 0.507 212 S N 1.193 116.520 115.700 -0.621 0.000 2.732 212 S HA 0.103 4.546 4.470 -0.046 0.000 0.276 212 S C -0.182 174.122 174.600 -0.494 0.000 0.917 212 S CA -0.773 57.203 58.200 -0.373 0.000 0.985 212 S CB -0.420 62.724 63.200 -0.093 0.000 1.244 212 S HN 0.457 nan 8.310 nan 0.000 0.458 213 L N 0.221 121.312 121.223 -0.219 0.000 3.737 213 L HA -0.284 4.028 4.340 -0.046 0.000 0.418 213 L C 1.001 177.734 176.870 -0.227 0.000 1.216 213 L CA 0.846 55.576 54.840 -0.184 0.000 0.915 213 L CB -2.499 39.468 42.059 -0.155 0.000 1.834 213 L HN 0.820 nan 8.230 nan 0.000 0.943 214 Y N 0.487 120.712 120.300 -0.124 0.000 2.097 214 Y HA -0.185 4.338 4.550 -0.046 0.000 0.282 214 Y C 2.492 178.386 175.900 -0.009 0.000 1.152 214 Y CA 2.150 60.122 58.100 -0.213 0.000 1.136 214 Y CB -0.575 37.402 38.460 -0.804 0.000 0.975 214 Y HN 0.359 nan 8.280 nan 0.000 0.498 215 G N -0.795 108.187 108.800 0.304 0.000 2.418 215 G HA2 -0.258 3.674 3.960 -0.046 0.000 0.217 215 G HA3 -0.258 3.674 3.960 -0.046 0.000 0.217 215 G C 1.810 176.890 174.900 0.301 0.000 1.158 215 G CA 1.375 46.759 45.100 0.472 0.000 0.771 215 G HN 0.491 nan 8.290 nan 0.000 0.545 216 S N 0.435 116.151 115.700 0.027 0.000 2.387 216 S HA 0.020 4.463 4.470 -0.046 0.000 0.226 216 S C 2.218 176.713 174.600 -0.174 0.000 1.026 216 S CA 0.750 58.854 58.200 -0.159 0.000 0.972 216 S CB -0.275 62.545 63.200 -0.634 0.000 0.814 216 S HN 0.388 nan 8.310 nan 0.000 0.477 217 R N 0.374 120.758 120.500 -0.194 0.000 2.096 217 R HA -0.083 4.229 4.340 -0.046 0.000 0.235 217 R C 2.589 178.738 176.300 -0.251 0.000 1.127 217 R CA 1.559 57.515 56.100 -0.240 0.000 0.968 217 R CB -0.602 29.578 30.300 -0.200 0.000 0.861 217 R HN 0.647 nan 8.270 nan 0.000 0.440 218 H N 0.556 119.414 119.070 -0.352 0.000 2.326 218 H HA -0.094 4.434 4.556 -0.046 0.000 0.301 218 H C 1.986 177.100 175.328 -0.357 0.000 1.081 218 H CA 1.368 57.109 56.048 -0.511 0.000 1.334 218 H CB 0.128 29.141 29.762 -1.248 0.000 1.385 218 H HN 0.096 nan 8.280 nan 0.000 0.504 219 L N 1.326 122.432 121.223 -0.195 0.000 2.056 219 L HA -0.009 4.303 4.340 -0.046 0.000 0.207 219 L C 2.790 179.555 176.870 -0.174 0.000 1.078 219 L CA 1.853 56.658 54.840 -0.059 0.000 0.749 219 L CB -1.149 41.139 42.059 0.381 0.000 0.901 219 L HN 0.340 nan 8.230 nan 0.000 0.433 220 A N -0.532 122.027 122.820 -0.436 0.000 1.908 220 A HA -0.164 4.129 4.320 -0.046 0.000 0.218 220 A C 2.445 179.748 177.584 -0.468 0.000 1.181 220 A CA 1.965 53.489 52.037 -0.855 0.000 0.627 220 A CB -1.139 17.069 19.000 -1.320 0.000 0.818 220 A HN 0.537 nan 8.150 nan 0.000 0.445 221 A N -0.439 122.137 122.820 -0.407 0.000 1.898 221 A HA -0.140 4.152 4.320 -0.046 0.000 0.216 221 A C 2.141 179.554 177.584 -0.285 0.000 1.181 221 A CA 1.952 53.799 52.037 -0.316 0.000 0.620 221 A CB -0.434 18.389 19.000 -0.296 0.000 0.819 221 A HN 0.566 nan 8.150 nan 0.000 0.442 222 K N -0.832 119.352 120.400 -0.360 0.000 2.026 222 K HA -0.085 4.207 4.320 -0.046 0.000 0.208 222 K C 2.072 178.574 176.600 -0.162 0.000 1.048 222 K CA 1.693 57.811 56.287 -0.281 0.000 0.929 222 K CB -0.254 32.027 32.500 -0.365 0.000 0.713 222 K HN 0.472 nan 8.250 nan 0.000 0.439 223 M N 0.115 119.633 119.600 -0.137 0.000 2.213 223 M HA -0.110 4.342 4.480 -0.046 0.000 0.263 223 M C 2.174 178.411 176.300 -0.104 0.000 1.062 223 M CA 1.461 56.716 55.300 -0.076 0.000 1.105 223 M CB -0.098 32.507 32.600 0.007 0.000 1.385 223 M HN 0.283 nan 8.290 nan 0.000 0.417 224 A N -0.232 122.499 122.820 -0.149 0.000 2.067 224 A HA -0.083 4.209 4.320 -0.046 0.000 0.219 224 A C 1.995 179.498 177.584 -0.136 0.000 1.158 224 A CA 1.702 53.642 52.037 -0.163 0.000 0.661 224 A CB -0.514 18.382 19.000 -0.172 0.000 0.801 224 A HN 0.553 nan 8.150 nan 0.000 0.452 225 S N -1.593 114.040 115.700 -0.112 0.000 2.602 225 S HA 0.235 4.678 4.470 -0.046 0.000 0.240 225 S C 0.069 174.642 174.600 -0.046 0.000 0.992 225 S CA -0.106 58.048 58.200 -0.077 0.000 0.971 225 S CB -0.116 63.037 63.200 -0.078 0.000 0.855 225 S HN 0.155 nan 8.310 nan 0.000 0.481 226 T N 4.834 119.364 114.554 -0.040 0.000 2.788 226 T HA 0.471 4.794 4.350 -0.046 0.000 0.296 226 T C -2.953 171.774 174.700 0.045 0.000 1.009 226 T CA -1.502 60.600 62.100 0.003 0.000 0.949 226 T CB 1.400 70.270 68.868 0.003 0.000 0.946 226 T HN 0.064 nan 8.240 nan 0.000 0.453 227 P HA 0.188 nan 4.420 nan 0.000 0.265 227 P C -0.735 176.678 177.300 0.189 0.000 1.193 227 P CA 0.130 63.295 63.100 0.108 0.000 0.765 227 P CB 0.306 32.053 31.700 0.079 0.000 0.823 228 H N 2.633 121.778 119.070 0.124 0.000 3.029 228 H HA 0.382 4.910 4.556 -0.046 0.000 0.358 228 H C -2.795 172.681 175.328 0.247 0.000 1.129 228 H CA -1.903 54.232 56.048 0.145 0.000 1.230 228 H CB 1.643 31.494 29.762 0.148 0.000 1.827 228 H HN 0.204 nan 8.280 nan 0.000 0.530 229 P HA 0.176 nan 4.420 nan 0.000 0.275 229 P C -2.598 174.567 177.300 -0.225 0.000 1.266 229 P CA -1.527 61.110 63.100 -0.772 0.000 0.793 229 P CB -0.156 31.161 31.700 -0.639 0.000 1.074 230 P HA -0.035 nan 4.420 nan 0.000 0.261 230 P C 1.069 178.354 177.300 -0.025 0.000 1.165 230 P CA 1.957 65.039 63.100 -0.030 0.000 0.759 230 P CB -0.500 31.188 31.700 -0.019 0.000 0.772 231 G N 1.782 110.586 108.800 0.007 0.000 2.199 231 G HA2 -0.220 3.712 3.960 -0.046 0.000 0.254 231 G HA3 -0.220 3.712 3.960 -0.046 0.000 0.254 231 G C 0.503 175.420 174.900 0.028 0.000 0.982 231 G CA -0.001 45.107 45.100 0.012 0.000 0.632 231 G HN 0.857 nan 8.290 nan 0.000 0.529 232 A N -0.078 122.767 122.820 0.042 0.000 2.520 232 A HA 0.613 4.905 4.320 -0.046 0.000 0.235 232 A C 1.397 179.031 177.584 0.083 0.000 1.065 232 A CA 1.198 53.286 52.037 0.084 0.000 0.764 232 A CB 0.172 19.257 19.000 0.141 0.000 1.002 232 A HN 0.506 nan 8.150 nan 0.000 0.502 233 R N 1.623 122.176 120.500 0.089 0.000 2.090 233 R HA 0.070 4.383 4.340 -0.046 0.000 0.219 233 R C 1.322 177.669 176.300 0.078 0.000 1.100 233 R CA 1.093 57.235 56.100 0.070 0.000 0.991 233 R CB 0.252 30.587 30.300 0.058 0.000 0.893 233 R HN 0.781 nan 8.270 nan 0.000 0.443 234 G N 0.792 109.653 108.800 0.101 0.000 4.165 234 G HA2 0.049 3.981 3.960 -0.046 0.000 0.287 234 G HA3 0.049 3.981 3.960 -0.046 0.000 0.287 234 G C -0.266 174.738 174.900 0.174 0.000 1.019 234 G CA -0.201 44.962 45.100 0.105 0.000 0.806 234 G HN 0.225 nan 8.290 nan 0.000 0.447 235 T N -0.994 113.700 114.554 0.234 0.000 2.856 235 T HA 0.709 5.031 4.350 -0.046 0.000 0.283 235 T C 0.167 175.029 174.700 0.271 0.000 1.008 235 T CA -0.247 62.101 62.100 0.413 0.000 0.997 235 T CB 2.121 71.234 68.868 0.408 0.000 0.992 235 T HN 0.381 nan 8.240 nan 0.000 0.454 236 S N 2.012 117.702 115.700 -0.018 0.000 2.767 236 S HA 0.337 4.779 4.470 -0.046 0.000 0.300 236 S C 1.121 175.749 174.600 0.046 0.000 1.123 236 S CA -0.958 57.177 58.200 -0.108 0.000 0.992 236 S CB 1.251 64.226 63.200 -0.376 0.000 1.138 236 S HN 0.753 nan 8.310 nan 0.000 0.550 237 Q N -0.298 119.516 119.800 0.023 0.000 2.226 237 Q HA 0.002 4.314 4.340 -0.046 0.000 0.204 237 Q C 1.841 177.841 176.000 -0.001 0.000 0.975 237 Q CA 1.157 56.938 55.803 -0.037 0.000 0.866 237 Q CB -0.541 28.136 28.738 -0.102 0.000 0.915 237 Q HN 0.631 nan 8.270 nan 0.000 0.440 238 L N -0.514 120.682 121.223 -0.045 0.000 2.093 238 L HA -0.184 4.128 4.340 -0.046 0.000 0.208 238 L C 1.925 178.862 176.870 0.111 0.000 1.085 238 L CA 1.299 56.151 54.840 0.020 0.000 0.755 238 L CB -0.506 41.526 42.059 -0.044 0.000 0.904 238 L HN 0.390 nan 8.230 nan 0.000 0.435 239 H N -1.103 118.022 119.070 0.092 0.000 2.489 239 H HA -0.081 4.447 4.556 -0.047 0.000 0.293 239 H C 2.183 177.605 175.328 0.157 0.000 1.066 239 H CA 0.479 56.542 56.048 0.027 0.000 1.305 239 H CB 0.016 29.719 29.762 -0.098 0.000 1.386 239 H HN 0.385 nan 8.280 nan 0.000 0.551 240 G N 0.350 109.419 108.800 0.449 0.000 2.572 240 G HA2 -0.066 3.866 3.960 -0.046 0.000 0.216 240 G HA3 -0.066 3.866 3.960 -0.046 0.000 0.216 240 G C 0.616 175.703 174.900 0.312 0.000 1.133 240 G CA -0.204 45.229 45.100 0.556 0.000 0.791 240 G HN 0.197 nan 8.290 nan 0.000 0.538 241 M N 1.551 121.268 119.600 0.196 0.000 2.266 241 M HA 0.155 4.607 4.480 -0.046 0.000 0.340 241 M C 0.492 176.857 176.300 0.107 0.000 1.486 241 M CA -0.216 55.152 55.300 0.115 0.000 1.209 241 M CB 1.124 33.771 32.600 0.078 0.000 1.714 241 M HN -0.044 nan 8.290 nan 0.000 0.459 242 D N 2.139 122.589 120.400 0.082 0.000 2.117 242 D HA 0.041 4.654 4.640 -0.046 0.000 0.197 242 D C -0.288 176.025 176.300 0.022 0.000 0.987 242 D CA 1.325 55.370 54.000 0.076 0.000 0.829 242 D CB 0.379 41.207 40.800 0.047 0.000 0.961 242 D HN 0.381 nan 8.370 nan 0.000 0.460 243 L N -0.614 120.557 121.223 -0.087 0.000 2.643 243 L HA 0.345 4.657 4.340 -0.046 0.000 0.257 243 L C -2.220 174.563 176.870 -0.144 0.000 0.922 243 L CA -0.863 53.910 54.840 -0.111 0.000 0.909 243 L CB 1.615 43.523 42.059 -0.252 0.000 1.424 243 L HN -0.162 nan 8.230 nan 0.000 0.422 244 L N 5.813 126.975 121.223 -0.102 0.000 2.262 244 L HA 0.658 4.971 4.340 -0.046 0.000 0.288 244 L C -1.154 175.655 176.870 -0.101 0.000 1.035 244 L CA -0.147 54.608 54.840 -0.141 0.000 0.820 244 L CB 1.344 43.295 42.059 -0.181 0.000 1.204 244 L HN 0.396 nan 8.230 nan 0.000 0.424 245 V N 6.715 126.554 119.914 -0.125 0.000 2.304 245 V HA 0.292 4.385 4.120 -0.046 0.000 0.269 245 V C -0.150 175.902 176.094 -0.070 0.000 1.036 245 V CA -0.493 61.744 62.300 -0.105 0.000 0.840 245 V CB 0.959 32.678 31.823 -0.173 0.000 1.036 245 V HN 0.639 nan 8.190 nan 0.000 0.466 246 L N 7.005 128.226 121.223 -0.004 0.000 2.272 246 L HA 0.613 4.925 4.340 -0.046 0.000 0.289 246 L C -0.647 176.307 176.870 0.140 0.000 1.032 246 L CA 0.018 54.892 54.840 0.056 0.000 0.810 246 L CB 1.125 43.202 42.059 0.029 0.000 1.205 246 L HN 0.407 nan 8.230 nan 0.000 0.422 247 L N 5.325 126.607 121.223 0.097 0.000 2.289 247 L HA 0.637 4.950 4.340 -0.046 0.000 0.285 247 L C -0.372 176.598 176.870 0.166 0.000 1.049 247 L CA 0.148 55.053 54.840 0.109 0.000 0.804 247 L CB 1.289 43.369 42.059 0.035 0.000 1.195 247 L HN 0.620 nan 8.230 nan 0.000 0.428 248 D N 2.249 122.764 120.400 0.192 0.000 2.803 248 D HA 0.409 5.022 4.640 -0.046 0.000 0.218 248 D C -0.343 176.038 176.300 0.135 0.000 1.245 248 D CA -0.448 53.665 54.000 0.188 0.000 0.821 248 D CB 1.533 42.485 40.800 0.253 0.000 1.626 248 D HN 0.399 nan 8.370 nan 0.000 0.487 249 L N 1.858 123.145 121.223 0.107 0.000 3.660 249 L HA -0.226 4.087 4.340 -0.046 0.000 0.440 249 L C -0.344 176.570 176.870 0.073 0.000 1.262 249 L CA 0.568 55.448 54.840 0.067 0.000 0.837 249 L CB -1.824 40.202 42.059 -0.056 0.000 1.689 249 L HN 0.382 nan 8.230 nan 0.000 0.890 250 I N -0.440 120.186 120.570 0.093 0.000 2.460 250 I HA 0.613 4.755 4.170 -0.046 0.000 0.298 250 I C 1.230 177.377 176.117 0.051 0.000 0.989 250 I CA 0.509 61.869 61.300 0.100 0.000 1.173 250 I CB 1.671 39.754 38.000 0.137 0.000 1.338 250 I HN 0.309 nan 8.210 nan 0.000 0.456 251 G N 3.706 112.529 108.800 0.039 0.000 2.551 251 G HA2 -0.065 3.867 3.960 -0.046 0.000 0.186 251 G HA3 -0.065 3.867 3.960 -0.046 0.000 0.186 251 G C 0.165 175.097 174.900 0.054 0.000 1.002 251 G CA -0.043 45.083 45.100 0.044 0.000 0.723 251 G HN 0.857 nan 8.290 nan 0.000 0.481 252 A N 0.792 123.632 122.820 0.033 0.000 2.272 252 A HA 0.822 5.114 4.320 -0.046 0.000 0.275 252 A C -2.147 175.448 177.584 0.019 0.000 1.096 252 A CA -0.929 51.130 52.037 0.037 0.000 0.822 252 A CB 0.296 19.318 19.000 0.036 0.000 1.088 252 A HN 0.147 nan 8.150 nan 0.000 0.495 253 P HA 0.200 nan 4.420 nan 0.000 0.276 253 P C -0.687 176.630 177.300 0.028 0.000 1.244 253 P CA -0.340 62.786 63.100 0.043 0.000 0.801 253 P CB 0.258 31.988 31.700 0.050 0.000 1.006 254 N N -1.763 116.980 118.700 0.071 0.000 2.714 254 N HA -0.121 4.591 4.740 -0.046 0.000 0.252 254 N C -2.002 173.513 175.510 0.008 0.000 1.014 254 N CA 0.446 53.544 53.050 0.079 0.000 0.735 254 N CB -1.739 36.768 38.487 0.033 0.000 0.924 254 N HN 0.441 nan 8.380 nan 0.000 0.540 255 P HA 0.156 nan 4.420 nan 0.000 0.274 255 P C -0.123 177.021 177.300 -0.259 0.000 1.231 255 P CA 0.201 63.129 63.100 -0.287 0.000 0.790 255 P CB 0.928 32.322 31.700 -0.510 0.000 0.951 256 T N -0.676 113.661 114.554 -0.362 0.000 2.906 256 T HA 0.541 4.864 4.350 -0.046 0.000 0.302 256 T C -0.640 173.933 174.700 -0.212 0.000 1.002 256 T CA -0.604 61.418 62.100 -0.131 0.000 0.988 256 T CB -0.202 68.675 68.868 0.016 0.000 0.972 256 T HN 0.068 nan 8.240 nan 0.000 0.447 257 F N 5.172 125.132 119.950 0.018 0.000 2.405 257 F HA 0.481 4.981 4.527 -0.046 0.000 0.355 257 F C -1.866 173.930 175.800 -0.006 0.000 1.121 257 F CA -2.335 55.675 58.000 0.015 0.000 1.112 257 F CB 1.476 40.486 39.000 0.016 0.000 1.126 257 F HN 0.370 nan 8.300 nan 0.000 0.481 258 P HA 0.074 nan 4.420 nan 0.000 0.278 258 P C -1.100 175.531 177.300 -1.114 0.000 1.258 258 P CA -0.706 61.696 63.100 -1.164 0.000 0.811 258 P CB 1.071 31.788 31.700 -1.638 0.000 1.063 259 N N 0.940 118.796 118.700 -1.406 0.000 2.602 259 N HA 0.132 4.845 4.740 -0.046 0.000 0.238 259 N C 0.558 175.604 175.510 -0.773 0.000 1.084 259 N CA -0.378 51.819 53.050 -1.422 0.000 0.952 259 N CB -0.320 37.180 38.487 -1.645 0.000 1.244 259 N HN 0.196 nan 8.380 nan 0.000 0.512 260 F N 2.058 121.692 119.950 -0.526 0.000 2.146 260 F HA 0.055 4.559 4.527 -0.038 0.000 0.298 260 F C 0.207 175.544 175.800 -0.772 0.000 1.096 260 F CA 0.709 58.268 58.000 -0.735 0.000 1.275 260 F CB 0.088 38.356 39.000 -1.221 0.000 1.008 260 F HN 0.306 nan 8.300 nan 0.000 0.480 261 F N -0.056 120.016 119.950 0.203 0.000 2.507 261 F HA 0.363 4.866 4.527 -0.040 0.000 0.325 261 F C -1.623 174.238 175.800 0.102 0.000 1.116 261 F CA -3.166 54.925 58.000 0.152 0.000 0.930 261 F CB 0.680 39.785 39.000 0.175 0.000 1.146 261 F HN -0.355 nan 8.300 nan 0.000 0.447 262 P HA -0.170 nan 4.420 nan 0.000 0.218 262 P C 0.654 178.053 177.300 0.165 0.000 1.149 262 P CA 1.437 64.629 63.100 0.152 0.000 0.817 262 P CB 0.080 31.846 31.700 0.110 0.000 0.785 263 N N -0.135 118.686 118.700 0.202 0.000 2.434 263 N HA -0.037 4.675 4.740 -0.046 0.000 0.196 263 N C 0.756 176.413 175.510 0.245 0.000 1.183 263 N CA 0.544 53.697 53.050 0.171 0.000 0.849 263 N CB -0.801 37.761 38.487 0.126 0.000 0.992 263 N HN 0.153 nan 8.380 nan 0.000 0.460 264 S N -3.395 112.490 115.700 0.310 0.000 2.893 264 S HA 0.496 4.939 4.470 -0.046 0.000 0.258 264 S C 1.421 176.245 174.600 0.373 0.000 1.034 264 S CA -0.075 58.382 58.200 0.427 0.000 1.167 264 S CB -0.088 63.388 63.200 0.460 0.000 1.137 264 S HN 0.283 nan 8.310 nan 0.000 0.650 265 A N 3.757 126.719 122.820 0.237 0.000 1.940 265 A HA -0.135 4.157 4.320 -0.046 0.000 0.219 265 A C 2.323 180.005 177.584 0.163 0.000 1.176 265 A CA 1.591 53.734 52.037 0.177 0.000 0.631 265 A CB -0.763 18.287 19.000 0.084 0.000 0.814 265 A HN 0.759 nan 8.150 nan 0.000 0.446 266 R N -1.833 118.681 120.500 0.024 0.000 2.148 266 R HA -0.133 4.179 4.340 -0.046 0.000 0.227 266 R C 1.823 178.041 176.300 -0.137 0.000 1.103 266 R CA 1.354 57.368 56.100 -0.142 0.000 0.983 266 R CB -0.567 29.523 30.300 -0.350 0.000 0.874 266 R HN 0.653 nan 8.270 nan 0.000 0.451 267 W N 0.281 121.742 121.300 0.269 0.000 2.476 267 W HA 0.074 4.706 4.660 -0.047 0.000 0.281 267 W C 1.952 178.618 176.519 0.245 0.000 1.230 267 W CA -0.264 57.293 57.345 0.353 0.000 1.287 267 W CB -0.251 29.479 29.460 0.449 0.000 1.108 267 W HN -0.015 nan 8.180 nan 0.000 0.567 268 F N 1.835 121.936 119.950 0.252 0.000 2.134 268 F HA -0.204 4.294 4.527 -0.048 0.000 0.299 268 F C 2.156 177.986 175.800 0.050 0.000 1.097 268 F CA 2.066 60.116 58.000 0.084 0.000 1.264 268 F CB -0.391 38.667 39.000 0.096 0.000 1.001 268 F HN -0.159 nan 8.300 nan 0.000 0.479 269 E N -0.202 120.162 120.200 0.273 0.000 2.085 269 E HA -0.238 4.085 4.350 -0.046 0.000 0.194 269 E C 2.279 178.909 176.600 0.051 0.000 0.994 269 E CA 1.119 57.606 56.400 0.145 0.000 0.801 269 E CB -0.055 29.706 29.700 0.103 0.000 0.743 269 E HN 0.196 nan 8.360 nan 0.000 0.453 270 R N 0.265 120.839 120.500 0.124 0.000 2.096 270 R HA -0.108 4.205 4.340 -0.046 0.000 0.235 270 R C 2.400 178.760 176.300 0.100 0.000 1.127 270 R CA 0.863 57.071 56.100 0.180 0.000 0.968 270 R CB -0.756 29.797 30.300 0.421 0.000 0.861 270 R HN 0.292 nan 8.270 nan 0.000 0.440 271 L N 0.836 122.004 121.223 -0.091 0.000 2.046 271 L HA -0.213 4.100 4.340 -0.046 0.000 0.208 271 L C 2.606 179.237 176.870 -0.398 0.000 1.077 271 L CA 1.408 55.960 54.840 -0.480 0.000 0.747 271 L CB -0.421 40.826 42.059 -1.353 0.000 0.896 271 L HN 0.239 nan 8.230 nan 0.000 0.432 272 Q N -0.356 119.255 119.800 -0.315 0.000 2.050 272 Q HA -0.207 4.105 4.340 -0.046 0.000 0.202 272 Q C 2.461 178.497 176.000 0.060 0.000 0.980 272 Q CA 1.653 57.424 55.803 -0.053 0.000 0.840 272 Q CB -0.286 28.462 28.738 0.016 0.000 0.898 272 Q HN 0.571 nan 8.270 nan 0.000 0.424 273 A N 0.974 123.818 122.820 0.041 0.000 1.902 273 A HA -0.172 4.120 4.320 -0.046 0.000 0.217 273 A C 2.040 179.700 177.584 0.127 0.000 1.181 273 A CA 1.151 53.235 52.037 0.079 0.000 0.623 273 A CB -0.626 18.402 19.000 0.048 0.000 0.818 273 A HN 0.297 nan 8.150 nan 0.000 0.443 274 I N -0.712 119.916 120.570 0.095 0.000 2.202 274 I HA -0.244 3.898 4.170 -0.046 0.000 0.242 274 I C 2.589 178.775 176.117 0.115 0.000 1.091 274 I CA 1.777 63.139 61.300 0.103 0.000 1.368 274 I CB -0.385 37.675 38.000 0.101 0.000 1.058 274 I HN 0.560 nan 8.210 nan 0.000 0.410 275 E N 0.599 120.875 120.200 0.126 0.000 2.077 275 E HA -0.328 3.994 4.350 -0.046 0.000 0.193 275 E C 2.161 178.843 176.600 0.137 0.000 0.989 275 E CA 1.608 58.096 56.400 0.147 0.000 0.800 275 E CB -0.112 29.750 29.700 0.269 0.000 0.746 275 E HN 0.546 nan 8.360 nan 0.000 0.452 276 H N -0.012 119.115 119.070 0.094 0.000 2.321 276 H HA -0.114 4.413 4.556 -0.048 0.000 0.300 276 H C 2.045 177.450 175.328 0.129 0.000 1.087 276 H CA 2.090 58.199 56.048 0.101 0.000 1.319 276 H CB 0.096 29.902 29.762 0.073 0.000 1.379 276 H HN 0.126 nan 8.280 nan 0.000 0.501 277 E N 0.214 120.538 120.200 0.208 0.000 2.107 277 E HA -0.081 4.241 4.350 -0.046 0.000 0.191 277 E C 2.255 178.901 176.600 0.078 0.000 0.982 277 E CA 0.988 57.476 56.400 0.146 0.000 0.809 277 E CB -0.277 29.509 29.700 0.144 0.000 0.756 277 E HN 0.562 nan 8.360 nan 0.000 0.459 278 L N 0.224 121.487 121.223 0.067 0.000 2.083 278 L HA -0.194 4.118 4.340 -0.046 0.000 0.209 278 L C 2.708 179.574 176.870 -0.007 0.000 1.083 278 L CA 1.501 56.359 54.840 0.029 0.000 0.752 278 L CB -0.620 41.449 42.059 0.017 0.000 0.899 278 L HN 0.384 nan 8.230 nan 0.000 0.433 279 H N 0.458 119.459 119.070 -0.116 0.000 2.299 279 H HA -0.152 4.379 4.556 -0.043 0.000 0.302 279 H C 1.955 177.232 175.328 -0.083 0.000 1.078 279 H CA 1.533 57.505 56.048 -0.128 0.000 1.323 279 H CB 0.312 30.004 29.762 -0.117 0.000 1.381 279 H HN 0.272 nan 8.280 nan 0.000 0.498 280 E N 0.850 121.040 120.200 -0.017 0.000 2.160 280 E HA -0.112 4.210 4.350 -0.046 0.000 0.195 280 E C 2.455 179.029 176.600 -0.044 0.000 0.991 280 E CA 0.472 56.849 56.400 -0.037 0.000 0.810 280 E CB -0.130 29.567 29.700 -0.005 0.000 0.742 280 E HN 0.538 nan 8.360 nan 0.000 0.466 281 L N -0.260 120.953 121.223 -0.017 0.000 2.599 281 L HA 0.083 4.395 4.340 -0.046 0.000 0.230 281 L C 1.173 178.044 176.870 0.002 0.000 1.141 281 L CA 0.391 55.243 54.840 0.020 0.000 0.877 281 L CB -0.283 41.816 42.059 0.068 0.000 1.009 281 L HN 0.173 nan 8.230 nan 0.000 0.447 282 G N 0.601 109.351 108.800 -0.082 0.000 2.198 282 G HA2 -0.281 3.651 3.960 -0.046 0.000 0.257 282 G HA3 -0.281 3.651 3.960 -0.046 0.000 0.257 282 G C 0.524 175.398 174.900 -0.043 0.000 1.042 282 G CA 0.134 45.179 45.100 -0.092 0.000 0.791 282 G HN 0.372 nan 8.290 nan 0.000 0.502 283 L N -0.950 120.244 121.223 -0.047 0.000 2.667 283 L HA 0.426 4.738 4.340 -0.046 0.000 0.232 283 L C 1.145 177.982 176.870 -0.054 0.000 1.138 283 L CA 0.047 54.862 54.840 -0.042 0.000 0.921 283 L CB 0.039 42.080 42.059 -0.030 0.000 1.180 283 L HN 0.222 nan 8.230 nan 0.000 0.487 284 L N -0.193 120.989 121.223 -0.068 0.000 2.322 284 L HA 0.487 4.799 4.340 -0.046 0.000 0.269 284 L C -0.320 176.560 176.870 0.017 0.000 1.012 284 L CA -0.829 53.984 54.840 -0.045 0.000 0.815 284 L CB 1.883 43.837 42.059 -0.175 0.000 1.295 284 L HN -0.176 nan 8.230 nan 0.000 0.438 285 K N 0.696 121.141 120.400 0.074 0.000 2.182 285 K HA 0.249 4.541 4.320 -0.046 0.000 0.262 285 K C -0.833 175.855 176.600 0.148 0.000 0.957 285 K CA -0.261 56.078 56.287 0.086 0.000 0.842 285 K CB 0.881 33.420 32.500 0.064 0.000 1.099 285 K HN 0.478 nan 8.250 nan 0.000 0.438 286 D N 2.739 123.210 120.400 0.118 0.000 2.740 286 D HA -0.266 4.346 4.640 -0.046 0.000 0.231 286 D C -1.004 175.410 176.300 0.190 0.000 1.194 286 D CA 1.090 55.163 54.000 0.122 0.000 0.673 286 D CB -0.912 39.948 40.800 0.100 0.000 0.995 286 D HN 0.572 nan 8.370 nan 0.000 0.411 287 H N -0.507 118.615 119.070 0.086 0.000 2.717 287 H HA 0.541 5.071 4.556 -0.044 0.000 0.366 287 H C -0.794 174.625 175.328 0.152 0.000 1.132 287 H CA -0.235 55.871 56.048 0.096 0.000 1.180 287 H CB 1.928 31.765 29.762 0.125 0.000 1.678 287 H HN 0.137 nan 8.280 nan 0.000 0.537 288 S N 4.214 119.692 115.700 -0.370 0.000 2.569 288 S HA 0.335 4.777 4.470 -0.046 0.000 0.280 288 S C 0.981 175.253 174.600 -0.547 0.000 1.111 288 S CA -0.920 57.159 58.200 -0.203 0.000 0.887 288 S CB 1.543 64.679 63.200 -0.106 0.000 1.095 288 S HN 0.591 nan 8.310 nan 0.000 0.476 289 L N 0.879 121.827 121.223 -0.459 0.000 2.093 289 L HA -0.025 4.287 4.340 -0.046 0.000 0.208 289 L C 2.576 179.315 176.870 -0.219 0.000 1.085 289 L CA 1.113 55.730 54.840 -0.370 0.000 0.755 289 L CB -0.525 41.375 42.059 -0.264 0.000 0.904 289 L HN 0.724 nan 8.230 nan 0.000 0.435 290 E N 0.477 120.579 120.200 -0.164 0.000 2.118 290 E HA -0.161 4.162 4.350 -0.046 0.000 0.195 290 E C 1.757 178.274 176.600 -0.138 0.000 0.992 290 E CA 1.399 57.732 56.400 -0.112 0.000 0.804 290 E CB -0.245 29.406 29.700 -0.081 0.000 0.741 290 E HN 0.459 nan 8.360 nan 0.000 0.458 291 G N 1.975 110.650 108.800 -0.208 0.000 3.702 291 G HA2 0.057 3.989 3.960 -0.046 0.000 0.288 291 G HA3 0.057 3.989 3.960 -0.046 0.000 0.288 291 G C 0.348 175.040 174.900 -0.348 0.000 1.193 291 G CA -0.542 44.430 45.100 -0.213 0.000 0.952 291 G HN 0.085 nan 8.290 nan 0.000 0.544 292 R N -1.191 119.109 120.500 -0.333 0.000 2.784 292 R HA 0.129 4.441 4.340 -0.046 0.000 0.266 292 R C 0.140 176.338 176.300 -0.170 0.000 1.044 292 R CA -0.126 55.761 56.100 -0.356 0.000 1.151 292 R CB 0.481 30.716 30.300 -0.108 0.000 1.037 292 R HN 0.134 nan 8.270 nan 0.000 0.478 293 Y N 0.317 120.660 120.300 0.072 0.000 2.314 293 Y HA 0.122 4.643 4.550 -0.048 0.000 0.294 293 Y C 0.556 176.363 175.900 -0.155 0.000 1.119 293 Y CA 0.124 58.183 58.100 -0.069 0.000 1.179 293 Y CB -0.066 38.315 38.460 -0.132 0.000 1.025 293 Y HN 0.354 nan 8.280 nan 0.000 0.541 294 F N 2.505 122.661 119.950 0.342 0.000 2.351 294 F HA 0.306 4.805 4.527 -0.047 0.000 0.362 294 F C 0.348 176.331 175.800 0.306 0.000 1.131 294 F CA -1.181 56.949 58.000 0.217 0.000 1.187 294 F CB 0.010 38.875 39.000 -0.225 0.000 1.434 294 F HN -0.041 nan 8.300 nan 0.000 0.553 295 Q N 1.169 121.312 119.800 0.571 0.000 2.256 295 Q HA 0.229 4.541 4.340 -0.046 0.000 0.232 295 Q C -0.147 176.185 176.000 0.553 0.000 0.965 295 Q CA -0.701 55.399 55.803 0.496 0.000 0.908 295 Q CB 0.891 29.895 28.738 0.443 0.000 1.209 295 Q HN 0.406 nan 8.270 nan 0.000 0.489 296 N N 1.299 120.222 118.700 0.372 0.000 3.243 296 N HA 0.103 4.815 4.740 -0.046 0.000 0.310 296 N C -1.267 174.387 175.510 0.240 0.000 1.313 296 N CA 0.084 53.291 53.050 0.262 0.000 1.204 296 N CB -0.466 38.121 38.487 0.167 0.000 1.483 296 N HN 0.361 nan 8.380 nan 0.000 0.553 297 Y N -2.214 118.061 120.300 -0.042 0.000 2.544 297 Y HA 0.692 5.227 4.550 -0.026 0.000 0.342 297 Y C -0.258 175.513 175.900 -0.216 0.000 1.062 297 Y CA -1.928 56.109 58.100 -0.105 0.000 1.023 297 Y CB 0.496 38.913 38.460 -0.072 0.000 1.308 297 Y HN 0.030 nan 8.280 nan 0.000 0.457 298 S N 1.874 117.431 115.700 -0.238 0.000 2.730 298 S HA 0.680 5.123 4.470 -0.046 0.000 0.284 298 S C -1.571 172.866 174.600 -0.272 0.000 1.153 298 S CA -0.532 57.452 58.200 -0.360 0.000 0.995 298 S CB 1.719 64.802 63.200 -0.195 0.000 1.058 298 S HN 1.019 nan 8.310 nan 0.000 0.552 299 Y N -0.052 120.003 120.300 -0.408 0.000 2.344 299 Y HA 0.537 5.058 4.550 -0.048 0.000 0.328 299 Y C 0.690 176.539 175.900 -0.085 0.000 1.067 299 Y CA -0.551 57.403 58.100 -0.242 0.000 1.247 299 Y CB 0.890 39.124 38.460 -0.376 0.000 1.113 299 Y HN 0.804 nan 8.280 nan 0.000 0.465 300 G N 3.264 111.951 108.800 -0.188 0.000 2.408 300 G HA2 0.001 3.934 3.960 -0.046 0.000 0.217 300 G HA3 0.001 3.934 3.960 -0.046 0.000 0.217 300 G C 0.911 175.798 174.900 -0.022 0.000 1.150 300 G CA 0.437 45.489 45.100 -0.081 0.000 0.776 300 G HN 0.925 nan 8.290 nan 0.000 0.542 301 G N -0.804 107.855 108.800 -0.234 0.000 2.744 301 G HA2 0.342 4.274 3.960 -0.046 0.000 0.257 301 G HA3 0.342 4.274 3.960 -0.046 0.000 0.257 301 G C -0.584 174.504 174.900 0.314 0.000 1.244 301 G CA -0.119 44.970 45.100 -0.019 0.000 0.916 301 G HN 0.292 nan 8.290 nan 0.000 0.564 302 V N 0.323 120.375 119.914 0.230 0.000 2.483 302 V HA 0.428 4.520 4.120 -0.046 0.000 0.295 302 V C 0.115 176.307 176.094 0.162 0.000 1.035 302 V CA -0.419 62.007 62.300 0.210 0.000 0.896 302 V CB 1.574 33.464 31.823 0.112 0.000 0.986 302 V HN 0.496 nan 8.190 nan 0.000 0.447 303 I N 3.853 124.507 120.570 0.140 0.000 2.389 303 I HA 0.321 4.463 4.170 -0.046 0.000 0.288 303 I C -0.228 175.989 176.117 0.167 0.000 0.999 303 I CA -0.695 60.660 61.300 0.092 0.000 1.129 303 I CB 1.775 39.768 38.000 -0.013 0.000 1.288 303 I HN 0.502 nan 8.210 nan 0.000 0.444 304 Q N 5.240 125.046 119.800 0.010 0.000 2.271 304 Q HA 0.229 4.541 4.340 -0.046 0.000 0.273 304 Q C -0.827 175.258 176.000 0.142 0.000 1.051 304 Q CA 0.662 56.456 55.803 -0.014 0.000 0.901 304 Q CB 1.194 29.743 28.738 -0.315 0.000 1.174 304 Q HN 0.509 nan 8.270 nan 0.000 0.385 305 D N 0.354 120.845 120.400 0.152 0.000 2.725 305 D HA 0.079 4.691 4.640 -0.046 0.000 0.292 305 D C -0.238 176.083 176.300 0.035 0.000 1.288 305 D CA -0.482 53.636 54.000 0.196 0.000 0.784 305 D CB 1.003 42.051 40.800 0.413 0.000 1.308 305 D HN 0.182 nan 8.370 nan 0.000 0.429 306 D N -0.577 119.818 120.400 -0.007 0.000 2.315 306 D HA -0.186 4.426 4.640 -0.046 0.000 0.211 306 D C 1.600 177.817 176.300 -0.138 0.000 0.977 306 D CA 1.043 54.899 54.000 -0.240 0.000 0.894 306 D CB -0.106 40.386 40.800 -0.513 0.000 0.910 306 D HN 0.483 nan 8.370 nan 0.000 0.490 307 H N 0.040 119.007 119.070 -0.173 0.000 2.502 307 H HA -0.022 4.507 4.556 -0.046 0.000 0.283 307 H C 2.096 177.417 175.328 -0.012 0.000 1.015 307 H CA 0.100 56.085 56.048 -0.106 0.000 1.298 307 H CB -0.361 29.215 29.762 -0.311 0.000 1.411 307 H HN 0.045 nan 8.280 nan 0.000 0.556 308 I N 2.305 122.392 120.570 -0.806 0.000 2.087 308 I HA -0.184 3.958 4.170 -0.046 0.000 0.240 308 I C -0.427 175.531 176.117 -0.264 0.000 1.054 308 I CA 1.179 62.154 61.300 -0.541 0.000 1.311 308 I CB -2.188 35.581 38.000 -0.384 0.000 1.024 308 I HN 0.270 nan 8.210 nan 0.000 0.402 309 P HA -0.139 nan 4.420 nan 0.000 0.221 309 P C 1.784 178.840 177.300 -0.406 0.000 1.145 309 P CA 1.457 64.360 63.100 -0.328 0.000 0.795 309 P CB -0.103 31.340 31.700 -0.428 0.000 0.775 310 F N -1.521 118.332 119.950 -0.162 0.000 2.262 310 F HA 0.036 4.535 4.527 -0.047 0.000 0.292 310 F C 2.196 177.923 175.800 -0.121 0.000 1.081 310 F CA 0.464 58.398 58.000 -0.109 0.000 1.355 310 F CB -1.231 37.729 39.000 -0.066 0.000 1.069 310 F HN -0.208 nan 8.300 nan 0.000 0.506 311 L N 0.787 122.016 121.223 0.009 0.000 2.012 311 L HA -0.149 4.163 4.340 -0.046 0.000 0.210 311 L C 2.259 179.070 176.870 -0.099 0.000 1.073 311 L CA 1.825 56.602 54.840 -0.104 0.000 0.748 311 L CB -0.512 41.423 42.059 -0.207 0.000 0.891 311 L HN -0.008 nan 8.230 nan 0.000 0.431 312 R N -0.541 119.894 120.500 -0.110 0.000 2.328 312 R HA -0.038 4.274 4.340 -0.046 0.000 0.207 312 R C 1.285 177.537 176.300 -0.080 0.000 1.056 312 R CA 0.592 56.638 56.100 -0.091 0.000 1.016 312 R CB -0.236 30.005 30.300 -0.100 0.000 0.872 312 R HN 0.441 nan 8.270 nan 0.000 0.471 313 R N -0.656 119.795 120.500 -0.081 0.000 2.509 313 R HA 0.127 4.439 4.340 -0.046 0.000 0.300 313 R C 0.618 176.910 176.300 -0.014 0.000 0.985 313 R CA 0.422 56.484 56.100 -0.063 0.000 1.092 313 R CB 1.231 31.465 30.300 -0.110 0.000 1.237 313 R HN 0.317 nan 8.270 nan 0.000 0.546 314 G N 0.745 109.537 108.800 -0.014 0.000 2.175 314 G HA2 -0.250 3.682 3.960 -0.046 0.000 0.244 314 G HA3 -0.250 3.682 3.960 -0.046 0.000 0.244 314 G C 0.210 175.126 174.900 0.027 0.000 0.982 314 G CA -0.069 45.034 45.100 0.006 0.000 0.641 314 G HN 0.122 nan 8.290 nan 0.000 0.527 315 V N 2.169 122.112 119.914 0.049 0.000 2.572 315 V HA 0.366 4.458 4.120 -0.046 0.000 0.291 315 V C -1.368 174.739 176.094 0.021 0.000 1.039 315 V CA -0.995 61.351 62.300 0.076 0.000 1.055 315 V CB 1.142 33.062 31.823 0.162 0.000 0.969 315 V HN 0.141 nan 8.190 nan 0.000 0.482 316 P HA 0.246 nan 4.420 nan 0.000 0.271 316 P C -0.888 176.424 177.300 0.020 0.000 1.216 316 P CA 0.051 63.175 63.100 0.040 0.000 0.771 316 P CB 0.691 32.461 31.700 0.116 0.000 0.864 317 V N 4.577 124.487 119.914 -0.008 0.000 2.656 317 V HA 0.360 4.453 4.120 -0.046 0.000 0.307 317 V C -0.431 175.825 176.094 0.271 0.000 1.051 317 V CA -0.631 61.693 62.300 0.039 0.000 0.893 317 V CB 1.987 33.753 31.823 -0.095 0.000 0.999 317 V HN 0.306 nan 8.190 nan 0.000 0.426 318 L N 4.348 125.702 121.223 0.217 0.000 2.337 318 L HA 0.478 4.791 4.340 -0.046 0.000 0.269 318 L C -0.258 176.774 176.870 0.269 0.000 1.018 318 L CA -0.022 54.989 54.840 0.286 0.000 0.876 318 L CB 0.604 42.743 42.059 0.134 0.000 1.236 318 L HN 0.755 nan 8.230 nan 0.000 0.436 319 H N 5.829 125.049 119.070 0.252 0.000 2.911 319 H HA 0.312 4.841 4.556 -0.045 0.000 0.273 319 H C -0.480 174.993 175.328 0.241 0.000 1.157 319 H CA -0.610 55.491 56.048 0.089 0.000 1.402 319 H CB 0.644 30.236 29.762 -0.282 0.000 1.463 319 H HN 0.561 nan 8.280 nan 0.000 0.475 320 L N 8.304 129.719 121.223 0.321 0.000 2.466 320 L HA 0.252 4.564 4.340 -0.046 0.000 0.248 320 L C -0.266 176.812 176.870 0.347 0.000 1.240 320 L CA 0.094 55.056 54.840 0.204 0.000 1.180 320 L CB -0.303 41.711 42.059 -0.074 0.000 1.413 320 L HN 0.584 nan 8.230 nan 0.000 0.406 321 I N 3.552 124.326 120.570 0.340 0.000 2.545 321 I HA 0.567 4.709 4.170 -0.046 0.000 0.292 321 I C -2.348 173.886 176.117 0.196 0.000 1.040 321 I CA -2.129 59.259 61.300 0.146 0.000 1.068 321 I CB 3.386 41.160 38.000 -0.376 0.000 1.251 321 I HN 0.126 nan 8.210 nan 0.000 0.424 322 P HA 0.217 nan 4.420 nan 0.000 0.278 322 P C -1.352 175.917 177.300 -0.051 0.000 1.258 322 P CA -0.500 62.388 63.100 -0.355 0.000 0.811 322 P CB 1.663 32.982 31.700 -0.636 0.000 1.063 323 S N 1.099 116.740 115.700 -0.098 0.000 2.736 323 S HA 0.481 4.923 4.470 -0.046 0.000 0.285 323 S C -2.648 171.936 174.600 -0.028 0.000 1.163 323 S CA -1.574 56.586 58.200 -0.067 0.000 1.025 323 S CB 0.722 63.867 63.200 -0.091 0.000 1.030 323 S HN 0.276 nan 8.310 nan 0.000 0.486 324 P HA 0.274 nan 4.420 nan 0.000 0.273 324 P C -0.324 176.959 177.300 -0.028 0.000 1.250 324 P CA -0.434 62.581 63.100 -0.142 0.000 0.793 324 P CB 0.292 31.916 31.700 -0.127 0.000 1.011 325 F N -0.468 119.347 119.950 -0.224 0.000 2.440 325 F HA 0.266 4.767 4.527 -0.042 0.000 0.323 325 F C -1.361 174.378 175.800 -0.101 0.000 1.192 325 F CA -2.228 55.633 58.000 -0.232 0.000 1.252 325 F CB -1.969 36.728 39.000 -0.506 0.000 1.214 325 F HN 0.166 nan 8.300 nan 0.000 0.578 326 P HA 0.044 nan 4.420 nan 0.000 0.267 326 P C 0.479 177.895 177.300 0.193 0.000 1.200 326 P CA 0.202 63.388 63.100 0.144 0.000 0.772 326 P CB 0.471 32.259 31.700 0.146 0.000 0.855 327 E N 1.117 121.398 120.200 0.135 0.000 2.160 327 E HA -0.158 4.165 4.350 -0.046 0.000 0.195 327 E C 1.413 178.125 176.600 0.187 0.000 0.991 327 E CA 1.352 57.835 56.400 0.138 0.000 0.810 327 E CB -0.201 29.552 29.700 0.088 0.000 0.742 327 E HN 0.372 nan 8.360 nan 0.000 0.466 328 V N -1.709 118.316 119.914 0.185 0.000 3.573 328 V HA -0.011 4.081 4.120 -0.046 0.000 0.270 328 V C 0.512 176.772 176.094 0.277 0.000 1.221 328 V CA -0.371 62.041 62.300 0.187 0.000 1.163 328 V CB -1.354 30.550 31.823 0.135 0.000 0.847 328 V HN 0.258 nan 8.190 nan 0.000 0.468 329 W N 2.942 124.319 121.300 0.129 0.000 2.513 329 W HA 0.021 4.657 4.660 -0.040 0.000 0.339 329 W C 1.037 177.701 176.519 0.241 0.000 1.257 329 W CA 1.207 58.636 57.345 0.141 0.000 1.280 329 W CB -0.994 28.510 29.460 0.073 0.000 1.214 329 W HN 0.625 nan 8.180 nan 0.000 0.567 330 H N 2.640 121.478 119.070 -0.387 0.000 2.713 330 H HA -0.225 4.305 4.556 -0.044 0.000 0.311 330 H C -0.026 175.091 175.328 -0.352 0.000 1.175 330 H CA 0.784 56.502 56.048 -0.550 0.000 1.143 330 H CB -1.247 27.849 29.762 -1.111 0.000 1.434 330 H HN 0.366 nan 8.280 nan 0.000 0.418 331 T N 0.115 114.692 114.554 0.039 0.000 2.906 331 T HA 0.206 4.528 4.350 -0.046 0.000 0.295 331 T C 1.264 176.004 174.700 0.066 0.000 1.061 331 T CA -0.891 61.174 62.100 -0.057 0.000 1.000 331 T CB 1.461 70.350 68.868 0.034 0.000 1.103 331 T HN 0.119 nan 8.240 nan 0.000 0.486 332 M N 1.260 120.821 119.600 -0.065 0.000 2.446 332 M HA -0.025 4.428 4.480 -0.046 0.000 0.263 332 M C 0.808 177.129 176.300 0.035 0.000 1.066 332 M CA 1.170 56.487 55.300 0.028 0.000 1.087 332 M CB -0.672 31.938 32.600 0.017 0.000 1.406 332 M HN 0.509 nan 8.290 nan 0.000 0.459 333 D N 0.070 120.494 120.400 0.039 0.000 2.349 333 D HA -0.052 4.561 4.640 -0.046 0.000 0.224 333 D C 0.330 176.653 176.300 0.037 0.000 1.029 333 D CA 0.436 54.460 54.000 0.040 0.000 0.879 333 D CB -0.174 40.656 40.800 0.050 0.000 0.906 333 D HN 0.251 nan 8.370 nan 0.000 0.528 334 D N 1.619 122.043 120.400 0.040 0.000 2.600 334 D HA 0.001 4.614 4.640 -0.046 0.000 0.226 334 D C -0.168 176.070 176.300 -0.104 0.000 1.119 334 D CA -0.202 53.804 54.000 0.010 0.000 1.051 334 D CB -0.594 40.246 40.800 0.067 0.000 1.106 334 D HN 0.108 nan 8.370 nan 0.000 0.491 335 N N -0.402 118.269 118.700 -0.048 0.000 2.966 335 N HA 0.162 4.874 4.740 -0.046 0.000 0.314 335 N C 0.882 176.388 175.510 -0.006 0.000 1.397 335 N CA -0.794 52.220 53.050 -0.059 0.000 0.776 335 N CB 0.522 38.987 38.487 -0.037 0.000 1.576 335 N HN 0.012 nan 8.380 nan 0.000 0.592 336 E N -0.338 119.869 120.200 0.011 0.000 2.085 336 E HA -0.299 4.023 4.350 -0.046 0.000 0.194 336 E C 1.230 177.927 176.600 0.161 0.000 0.994 336 E CA 1.331 57.789 56.400 0.097 0.000 0.801 336 E CB -0.035 29.737 29.700 0.119 0.000 0.743 336 E HN 0.742 nan 8.360 nan 0.000 0.453 337 E N 0.370 120.630 120.200 0.101 0.000 2.130 337 E HA -0.234 4.089 4.350 -0.046 0.000 0.196 337 E C 1.025 177.678 176.600 0.089 0.000 0.998 337 E CA 1.641 58.093 56.400 0.087 0.000 0.806 337 E CB -0.140 29.592 29.700 0.054 0.000 0.738 337 E HN 0.331 nan 8.360 nan 0.000 0.459 338 N N -0.096 118.653 118.700 0.082 0.000 2.370 338 N HA 0.134 4.846 4.740 -0.046 0.000 0.198 338 N C -0.537 175.033 175.510 0.101 0.000 1.156 338 N CA -0.385 52.713 53.050 0.079 0.000 0.839 338 N CB 0.304 38.830 38.487 0.065 0.000 0.989 338 N HN 0.092 nan 8.380 nan 0.000 0.468 339 L N 0.280 121.593 121.223 0.151 0.000 2.395 339 L HA 0.185 4.498 4.340 -0.046 0.000 0.269 339 L C 0.178 177.170 176.870 0.202 0.000 1.133 339 L CA -0.369 54.591 54.840 0.200 0.000 0.812 339 L CB 0.700 42.951 42.059 0.320 0.000 1.125 339 L HN 0.081 nan 8.230 nan 0.000 0.452 340 D N 2.295 122.798 120.400 0.172 0.000 2.443 340 D HA 0.030 4.643 4.640 -0.046 0.000 0.221 340 D C 0.755 177.157 176.300 0.169 0.000 1.097 340 D CA -0.143 53.935 54.000 0.130 0.000 0.865 340 D CB 1.200 42.056 40.800 0.094 0.000 1.034 340 D HN 0.634 nan 8.370 nan 0.000 0.511 341 E N 2.229 122.505 120.200 0.126 0.000 2.049 341 E HA -0.248 4.074 4.350 -0.046 0.000 0.198 341 E C 1.468 178.137 176.600 0.115 0.000 1.007 341 E CA 1.772 58.234 56.400 0.104 0.000 0.809 341 E CB 0.220 29.791 29.700 -0.216 0.000 0.749 341 E HN 0.474 nan 8.360 nan 0.000 0.450 342 S N -0.521 115.225 115.700 0.076 0.000 2.399 342 S HA -0.123 4.319 4.470 -0.046 0.000 0.231 342 S C 2.072 176.761 174.600 0.147 0.000 1.022 342 S CA 1.542 59.801 58.200 0.098 0.000 0.983 342 S CB -0.599 62.655 63.200 0.090 0.000 0.803 342 S HN 0.237 nan 8.310 nan 0.000 0.480 343 T N 2.829 117.471 114.554 0.147 0.000 2.777 343 T HA 0.134 4.456 4.350 -0.046 0.000 0.266 343 T C 1.712 176.446 174.700 0.057 0.000 1.040 343 T CA 1.491 63.663 62.100 0.120 0.000 1.141 343 T CB -0.461 68.430 68.868 0.039 0.000 0.868 343 T HN 0.431 nan 8.240 nan 0.000 0.444 344 I N 1.150 121.780 120.570 0.100 0.000 2.252 344 I HA -0.150 3.992 4.170 -0.046 0.000 0.245 344 I C 2.501 178.684 176.117 0.111 0.000 1.102 344 I CA 1.231 62.593 61.300 0.104 0.000 1.385 344 I CB -0.392 37.712 38.000 0.172 0.000 1.064 344 I HN 0.170 nan 8.210 nan 0.000 0.414 345 D N 1.330 121.809 120.400 0.132 0.000 2.104 345 D HA -0.202 4.411 4.640 -0.046 0.000 0.194 345 D C 1.909 178.268 176.300 0.099 0.000 0.994 345 D CA 1.540 55.604 54.000 0.108 0.000 0.830 345 D CB -0.129 40.727 40.800 0.092 0.000 0.959 345 D HN 0.169 nan 8.370 nan 0.000 0.452 346 N N -0.041 118.738 118.700 0.132 0.000 2.069 346 N HA -0.133 4.579 4.740 -0.046 0.000 0.191 346 N C 2.041 177.655 175.510 0.173 0.000 1.031 346 N CA 0.675 53.827 53.050 0.170 0.000 0.852 346 N CB -0.473 38.212 38.487 0.330 0.000 1.018 346 N HN 0.323 nan 8.380 nan 0.000 0.423 347 L N 0.818 122.123 121.223 0.137 0.000 2.201 347 L HA -0.068 4.244 4.340 -0.046 0.000 0.212 347 L C 1.753 178.675 176.870 0.087 0.000 1.105 347 L CA 0.620 55.527 54.840 0.112 0.000 0.775 347 L CB -0.330 41.743 42.059 0.024 0.000 0.913 347 L HN 0.113 nan 8.230 nan 0.000 0.440 348 N N 0.454 119.199 118.700 0.075 0.000 2.188 348 N HA -0.148 4.564 4.740 -0.046 0.000 0.184 348 N C 1.738 177.285 175.510 0.062 0.000 1.018 348 N CA 1.169 54.256 53.050 0.061 0.000 0.858 348 N CB -0.020 38.502 38.487 0.059 0.000 0.989 348 N HN 0.371 nan 8.380 nan 0.000 0.426 349 K N 0.431 120.870 120.400 0.065 0.000 2.062 349 K HA 0.046 4.338 4.320 -0.046 0.000 0.205 349 K C 2.094 178.740 176.600 0.077 0.000 1.051 349 K CA 0.677 56.997 56.287 0.054 0.000 0.941 349 K CB -0.033 32.487 32.500 0.033 0.000 0.719 349 K HN 0.126 nan 8.250 nan 0.000 0.440 350 I N 1.025 121.656 120.570 0.102 0.000 2.142 350 I HA -0.288 3.854 4.170 -0.046 0.000 0.240 350 I C 2.375 178.559 176.117 0.112 0.000 1.078 350 I CA 0.850 62.219 61.300 0.115 0.000 1.343 350 I CB -0.215 37.890 38.000 0.175 0.000 1.046 350 I HN 0.085 nan 8.210 nan 0.000 0.405 351 L N 0.508 121.782 121.223 0.085 0.000 2.017 351 L HA -0.262 4.050 4.340 -0.046 0.000 0.208 351 L C 2.533 179.490 176.870 0.144 0.000 1.073 351 L CA 1.893 56.782 54.840 0.081 0.000 0.745 351 L CB -0.601 41.473 42.059 0.025 0.000 0.894 351 L HN 0.231 nan 8.230 nan 0.000 0.432 352 Q N -1.352 118.512 119.800 0.106 0.000 2.084 352 Q HA -0.190 4.122 4.340 -0.046 0.000 0.202 352 Q C 2.191 178.257 176.000 0.110 0.000 0.978 352 Q CA 1.943 57.805 55.803 0.099 0.000 0.844 352 Q CB -0.267 28.512 28.738 0.070 0.000 0.898 352 Q HN 0.458 nan 8.270 nan 0.000 0.426 353 V N 0.493 120.474 119.914 0.111 0.000 2.343 353 V HA -0.252 3.840 4.120 -0.046 0.000 0.247 353 V C 1.871 178.039 176.094 0.124 0.000 1.051 353 V CA 1.769 64.131 62.300 0.103 0.000 1.036 353 V CB -0.594 31.287 31.823 0.097 0.000 0.654 353 V HN 0.335 nan 8.190 nan 0.000 0.451 354 F N 0.728 120.702 119.950 0.040 0.000 2.095 354 F HA -0.215 4.285 4.527 -0.045 0.000 0.298 354 F C 2.230 178.079 175.800 0.083 0.000 1.104 354 F CA 2.102 60.135 58.000 0.055 0.000 1.232 354 F CB -0.321 38.676 39.000 -0.005 0.000 0.987 354 F HN -0.030 nan 8.300 nan 0.000 0.475 355 V N 0.813 120.844 119.914 0.195 0.000 2.295 355 V HA -0.316 3.776 4.120 -0.046 0.000 0.246 355 V C 2.497 178.627 176.094 0.061 0.000 1.049 355 V CA 2.013 64.379 62.300 0.111 0.000 1.024 355 V CB -0.820 31.084 31.823 0.136 0.000 0.648 355 V HN 0.390 nan 8.190 nan 0.000 0.447 356 L N -0.272 120.989 121.223 0.063 0.000 2.012 356 L HA -0.222 4.090 4.340 -0.046 0.000 0.210 356 L C 2.674 179.572 176.870 0.046 0.000 1.073 356 L CA 1.890 56.764 54.840 0.057 0.000 0.748 356 L CB -0.701 41.389 42.059 0.052 0.000 0.891 356 L HN 0.403 nan 8.230 nan 0.000 0.431 357 E N -0.897 119.305 120.200 0.003 0.000 2.077 357 E HA -0.275 4.048 4.350 -0.046 0.000 0.193 357 E C 2.062 178.673 176.600 0.018 0.000 0.989 357 E CA 1.494 57.879 56.400 -0.026 0.000 0.800 357 E CB -0.220 29.448 29.700 -0.053 0.000 0.746 357 E HN 0.460 nan 8.360 nan 0.000 0.452 358 Y N 1.072 121.269 120.300 -0.173 0.000 2.181 358 Y HA -0.132 4.389 4.550 -0.047 0.000 0.288 358 Y C 1.891 177.886 175.900 0.158 0.000 1.146 358 Y CA 1.238 59.267 58.100 -0.119 0.000 1.164 358 Y CB 0.134 38.305 38.460 -0.481 0.000 0.982 358 Y HN -0.061 nan 8.280 nan 0.000 0.515 359 L N -0.803 120.570 121.223 0.250 0.000 2.591 359 L HA -0.007 4.305 4.340 -0.046 0.000 0.228 359 L C -0.075 176.928 176.870 0.222 0.000 1.133 359 L CA 0.335 55.282 54.840 0.177 0.000 0.880 359 L CB -0.561 41.558 42.059 0.099 0.000 1.033 359 L HN 0.296 nan 8.230 nan 0.000 0.450 360 H N -0.920 118.162 119.070 0.021 0.000 2.826 360 H HA -0.124 4.404 4.556 -0.046 0.000 0.306 360 H C -0.206 175.123 175.328 0.003 0.000 1.235 360 H CA 0.357 56.405 56.048 0.001 0.000 1.150 360 H CB -1.993 27.771 29.762 0.004 0.000 1.409 360 H HN 0.226 nan 8.280 nan 0.000 0.420 361 L N 0.000 121.284 121.223 0.101 0.000 2.949 361 L HA 0.000 4.312 4.340 -0.046 0.000 0.249 361 L CA 0.000 54.876 54.840 0.059 0.000 0.813 361 L CB 0.000 42.089 42.059 0.050 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502