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 2zen_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 IQADHIPFLR 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 0.000 177.599 177.584 0.025 0.000 1.274 33 A CA 0.000 52.049 52.037 0.020 0.000 0.836 33 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 34 S N 1.293 117.032 115.700 0.065 0.000 2.558 34 S HA 0.379 4.821 4.470 -0.046 0.000 0.291 34 S C 1.218 175.827 174.600 0.015 0.000 1.306 34 S CA 0.602 58.864 58.200 0.104 0.000 1.056 34 S CB 0.607 63.974 63.200 0.279 0.000 0.836 34 S HN 1.986 nan 8.310 nan 0.000 0.504 35 A N 6.250 129.095 122.820 0.041 0.000 2.507 35 A HA 0.223 4.515 4.320 -0.046 0.000 0.270 35 A C 1.443 179.041 177.584 0.024 0.000 1.318 35 A CA -0.332 51.697 52.037 -0.013 0.000 0.924 35 A CB -0.559 18.459 19.000 0.030 0.000 1.061 35 A HN 1.023 nan 8.150 nan 0.000 0.516 36 W N 0.056 121.382 121.300 0.043 0.000 2.350 36 W HA -0.055 4.577 4.660 -0.046 0.000 0.289 36 W C -1.941 174.620 176.519 0.070 0.000 1.215 36 W CA 1.163 58.541 57.345 0.055 0.000 1.236 36 W CB -1.898 27.586 29.460 0.040 0.000 1.130 36 W HN 0.261 nan 8.180 nan 0.000 0.541 37 P HA -0.089 nan 4.420 nan 0.000 0.234 37 P C 0.956 178.181 177.300 -0.125 0.000 1.167 37 P CA 1.836 64.620 63.100 -0.528 0.000 0.763 37 P CB -0.237 30.973 31.700 -0.816 0.000 0.835 38 E N -0.644 119.539 120.200 -0.029 0.000 2.447 38 E HA -0.049 4.274 4.350 -0.046 0.000 0.195 38 E C 1.469 178.182 176.600 0.189 0.000 1.028 38 E CA 0.126 56.570 56.400 0.073 0.000 0.876 38 E CB -0.101 29.678 29.700 0.132 0.000 0.885 38 E HN 0.408 nan 8.360 nan 0.000 0.500 39 E N 1.572 121.917 120.200 0.241 0.000 2.118 39 E HA -0.250 4.072 4.350 -0.046 0.000 0.195 39 E C 1.916 178.671 176.600 0.258 0.000 0.992 39 E CA 1.401 57.981 56.400 0.301 0.000 0.804 39 E CB -0.136 29.731 29.700 0.278 0.000 0.741 39 E HN 0.261 nan 8.360 nan 0.000 0.458 40 K N 0.771 121.292 120.400 0.201 0.000 2.211 40 K HA -0.171 4.121 4.320 -0.046 0.000 0.204 40 K C 1.348 178.058 176.600 0.184 0.000 1.047 40 K CA 1.847 58.264 56.287 0.216 0.000 0.935 40 K CB -0.367 32.250 32.500 0.195 0.000 0.728 40 K HN 0.128 nan 8.250 nan 0.000 0.452 41 N N -0.372 118.312 118.700 -0.028 0.000 2.309 41 N HA -0.116 4.597 4.740 -0.046 0.000 0.182 41 N C 0.626 175.850 175.510 -0.477 0.000 1.018 41 N CA 0.956 53.825 53.050 -0.301 0.000 0.876 41 N CB -0.046 38.069 38.487 -0.620 0.000 0.972 41 N HN 0.265 nan 8.380 nan 0.000 0.434 42 Y N -0.693 119.707 120.300 0.167 0.000 2.445 42 Y HA 0.155 4.678 4.550 -0.045 0.000 0.247 42 Y C 0.609 176.593 175.900 0.140 0.000 1.129 42 Y CA -0.524 57.647 58.100 0.118 0.000 1.251 42 Y CB -0.371 38.140 38.460 0.085 0.000 1.176 42 Y HN 0.123 nan 8.280 nan 0.000 0.522 43 H N 2.690 121.878 119.070 0.196 0.000 3.034 43 H HA 0.041 4.569 4.556 -0.046 0.000 0.324 43 H C -0.394 175.049 175.328 0.191 0.000 1.015 43 H CA 0.675 56.818 56.048 0.158 0.000 1.429 43 H CB 0.676 30.497 29.762 0.099 0.000 1.429 43 H HN 0.177 nan 8.280 nan 0.000 0.585 44 Q N 5.657 125.238 119.800 -0.366 0.000 2.348 44 Q HA 0.383 4.696 4.340 -0.046 0.000 0.271 44 Q C -2.342 173.520 176.000 -0.231 0.000 1.067 44 Q CA -1.992 53.693 55.803 -0.197 0.000 0.839 44 Q CB 2.190 30.857 28.738 -0.119 0.000 1.354 44 Q HN 0.618 nan 8.270 nan 0.000 0.447 45 P HA 0.297 nan 4.420 nan 0.000 0.279 45 P C -1.262 175.887 177.300 -0.253 0.000 1.252 45 P CA -0.462 62.610 63.100 -0.047 0.000 0.811 45 P CB 0.839 32.583 31.700 0.074 0.000 1.035 46 A N 3.280 125.837 122.820 -0.438 0.000 2.412 46 A HA 0.430 4.722 4.320 -0.046 0.000 0.334 46 A C 0.439 177.892 177.584 -0.218 0.000 1.419 46 A CA -0.756 50.987 52.037 -0.489 0.000 0.930 46 A CB -0.848 17.683 19.000 -0.782 0.000 1.149 46 A HN 0.442 nan 8.150 nan 0.000 0.515 47 I N 2.906 123.390 120.570 -0.142 0.000 2.618 47 I HA 0.004 4.147 4.170 -0.046 0.000 0.284 47 I C 0.183 176.267 176.117 -0.054 0.000 1.146 47 I CA 0.249 61.505 61.300 -0.074 0.000 1.425 47 I CB 0.639 38.608 38.000 -0.051 0.000 1.383 47 I HN 0.467 nan 8.210 nan 0.000 0.562 48 L N 6.410 127.617 121.223 -0.027 0.000 2.397 48 L HA 0.164 4.476 4.340 -0.046 0.000 0.271 48 L C 0.361 177.228 176.870 -0.005 0.000 1.148 48 L CA -0.608 54.224 54.840 -0.014 0.000 0.825 48 L CB 0.275 42.336 42.059 0.004 0.000 1.117 48 L HN 0.701 nan 8.230 nan 0.000 0.456 49 N N 0.674 119.371 118.700 -0.005 0.000 2.364 49 N HA 0.107 4.819 4.740 -0.046 0.000 0.264 49 N C 0.648 176.163 175.510 0.008 0.000 1.263 49 N CA -0.590 52.461 53.050 0.001 0.000 0.959 49 N CB 0.369 38.853 38.487 -0.003 0.000 1.204 49 N HN 0.443 nan 8.380 nan 0.000 0.550 50 S N -0.648 115.058 115.700 0.011 0.000 2.374 50 S HA -0.231 4.212 4.470 -0.046 0.000 0.227 50 S C 1.792 176.398 174.600 0.011 0.000 1.037 50 S CA 1.559 59.767 58.200 0.013 0.000 1.024 50 S CB -0.694 62.514 63.200 0.012 0.000 0.861 50 S HN 0.731 nan 8.310 nan 0.000 0.456 51 S N 1.494 117.199 115.700 0.008 0.000 2.368 51 S HA -0.074 4.368 4.470 -0.046 0.000 0.225 51 S C 2.034 176.640 174.600 0.010 0.000 1.030 51 S CA 1.233 59.438 58.200 0.008 0.000 0.999 51 S CB -0.479 62.724 63.200 0.005 0.000 0.844 51 S HN 0.532 nan 8.310 nan 0.000 0.459 52 A N 1.294 124.119 122.820 0.010 0.000 1.930 52 A HA 0.131 4.424 4.320 -0.046 0.000 0.217 52 A C 2.229 179.824 177.584 0.019 0.000 1.175 52 A CA 1.240 53.285 52.037 0.013 0.000 0.627 52 A CB -0.722 18.284 19.000 0.009 0.000 0.815 52 A HN 0.581 nan 8.150 nan 0.000 0.443 53 L N -0.891 120.344 121.223 0.020 0.000 2.046 53 L HA -0.197 4.115 4.340 -0.046 0.000 0.208 53 L C 2.847 179.732 176.870 0.024 0.000 1.077 53 L CA 1.390 56.245 54.840 0.026 0.000 0.747 53 L CB -0.474 41.602 42.059 0.027 0.000 0.896 53 L HN 0.376 nan 8.230 nan 0.000 0.432 54 R N -0.400 120.110 120.500 0.018 0.000 2.096 54 R HA -0.210 4.103 4.340 -0.046 0.000 0.235 54 R C 2.229 178.541 176.300 0.019 0.000 1.127 54 R CA 1.335 57.444 56.100 0.015 0.000 0.968 54 R CB -0.374 29.932 30.300 0.010 0.000 0.861 54 R HN 0.462 nan 8.270 nan 0.000 0.440 55 Q N 0.793 120.605 119.800 0.020 0.000 2.084 55 Q HA -0.170 4.143 4.340 -0.046 0.000 0.202 55 Q C 1.965 177.982 176.000 0.029 0.000 0.978 55 Q CA 1.306 57.122 55.803 0.022 0.000 0.844 55 Q CB 0.151 28.901 28.738 0.020 0.000 0.898 55 Q HN 0.201 nan 8.270 nan 0.000 0.426 56 I N 0.968 121.558 120.570 0.033 0.000 2.179 56 I HA -0.207 3.936 4.170 -0.046 0.000 0.242 56 I C 2.487 178.631 176.117 0.044 0.000 1.088 56 I CA 1.379 62.704 61.300 0.042 0.000 1.357 56 I CB -1.918 36.111 38.000 0.048 0.000 1.051 56 I HN 0.251 nan 8.210 nan 0.000 0.409 57 A N 0.591 123.434 122.820 0.039 0.000 1.908 57 A HA -0.188 4.104 4.320 -0.046 0.000 0.218 57 A C 2.136 179.742 177.584 0.037 0.000 1.181 57 A CA 1.523 53.583 52.037 0.038 0.000 0.627 57 A CB -0.485 18.532 19.000 0.028 0.000 0.818 57 A HN 0.403 nan 8.150 nan 0.000 0.445 58 E N -0.620 119.599 120.200 0.031 0.000 2.274 58 E HA -0.065 4.258 4.350 -0.046 0.000 0.194 58 E C 1.879 178.499 176.600 0.034 0.000 0.996 58 E CA 0.879 57.297 56.400 0.029 0.000 0.840 58 E CB -0.437 29.277 29.700 0.023 0.000 0.772 58 E HN 0.597 nan 8.360 nan 0.000 0.491 59 G N 0.596 109.419 108.800 0.038 0.000 2.985 59 G HA2 -0.072 3.861 3.960 -0.046 0.000 0.209 59 G HA3 -0.072 3.861 3.960 -0.046 0.000 0.209 59 G C 0.692 175.621 174.900 0.048 0.000 1.165 59 G CA 0.269 45.394 45.100 0.041 0.000 0.776 59 G HN 0.124 nan 8.290 nan 0.000 0.541 60 T N -0.578 114.007 114.554 0.053 0.000 2.855 60 T HA 0.545 4.868 4.350 -0.046 0.000 0.281 60 T C -0.622 174.115 174.700 0.062 0.000 1.007 60 T CA -0.442 61.695 62.100 0.061 0.000 1.009 60 T CB 1.587 70.496 68.868 0.069 0.000 0.983 60 T HN -0.020 nan 8.240 nan 0.000 0.455 61 S N 4.459 120.201 115.700 0.069 0.000 2.669 61 S HA 0.330 4.773 4.470 -0.046 0.000 0.315 61 S C 0.980 175.640 174.600 0.100 0.000 1.106 61 S CA -0.824 57.419 58.200 0.072 0.000 1.107 61 S CB 0.496 63.734 63.200 0.063 0.000 0.990 61 S HN 0.708 nan 8.310 nan 0.000 0.471 62 I N 5.694 126.330 120.570 0.110 0.000 2.286 62 I HA -0.094 4.048 4.170 -0.046 0.000 0.248 62 I C 2.322 178.565 176.117 0.210 0.000 1.115 62 I CA 2.291 63.694 61.300 0.172 0.000 1.392 62 I CB -0.353 37.742 38.000 0.159 0.000 1.065 62 I HN 0.811 nan 8.210 nan 0.000 0.418 63 S N -0.402 115.370 115.700 0.120 0.000 2.383 63 S HA -0.128 4.315 4.470 -0.046 0.000 0.227 63 S C 1.908 176.604 174.600 0.160 0.000 1.026 63 S CA 0.882 59.150 58.200 0.113 0.000 0.981 63 S CB -0.612 62.607 63.200 0.032 0.000 0.818 63 S HN 0.479 nan 8.310 nan 0.000 0.472 64 E N 1.255 121.527 120.200 0.120 0.000 2.072 64 E HA -0.093 4.230 4.350 -0.046 0.000 0.191 64 E C 2.006 178.681 176.600 0.126 0.000 0.985 64 E CA 1.113 57.577 56.400 0.105 0.000 0.801 64 E CB -0.448 29.296 29.700 0.075 0.000 0.750 64 E HN 0.635 nan 8.360 nan 0.000 0.452 65 M N -0.194 119.491 119.600 0.141 0.000 2.080 65 M HA -0.186 4.267 4.480 -0.046 0.000 0.260 65 M C 2.179 178.557 176.300 0.130 0.000 1.068 65 M CA 1.579 56.951 55.300 0.119 0.000 1.109 65 M CB -0.280 32.391 32.600 0.119 0.000 1.342 65 M HN 0.208 nan 8.290 nan 0.000 0.405 66 W N 1.117 122.430 121.300 0.021 0.000 2.318 66 W HA -0.286 4.345 4.660 -0.047 0.000 0.313 66 W C 2.354 178.876 176.519 0.006 0.000 1.221 66 W CA 2.316 59.669 57.345 0.013 0.000 1.266 66 W CB -0.699 28.768 29.460 0.011 0.000 1.150 66 W HN 0.497 nan 8.180 nan 0.000 0.496 67 Q N -0.359 119.596 119.800 0.258 0.000 2.096 67 Q HA -0.138 4.174 4.340 -0.046 0.000 0.197 67 Q C 1.629 177.671 176.000 0.072 0.000 0.964 67 Q CA 1.314 57.208 55.803 0.151 0.000 0.838 67 Q CB -0.218 28.598 28.738 0.131 0.000 0.906 67 Q HN 0.127 nan 8.270 nan 0.000 0.444 68 N N 0.156 118.903 118.700 0.077 0.000 2.405 68 N HA -0.024 4.688 4.740 -0.046 0.000 0.175 68 N C 0.484 176.069 175.510 0.125 0.000 1.051 68 N CA 0.799 53.895 53.050 0.077 0.000 0.899 68 N CB 0.368 38.894 38.487 0.066 0.000 1.000 68 N HN 0.278 nan 8.380 nan 0.000 0.451 69 D N -0.160 120.293 120.400 0.088 0.000 2.514 69 D HA 0.055 4.668 4.640 -0.046 0.000 0.249 69 D C 1.819 178.158 176.300 0.064 0.000 1.036 69 D CA -0.042 54.047 54.000 0.149 0.000 0.911 69 D CB 0.429 41.261 40.800 0.053 0.000 1.145 69 D HN 0.028 nan 8.370 nan 0.000 0.495 70 L N 1.296 122.457 121.223 -0.104 0.000 2.084 70 L HA 0.022 4.335 4.340 -0.046 0.000 0.202 70 L C 2.179 178.888 176.870 -0.268 0.000 1.074 70 L CA 1.666 56.357 54.840 -0.248 0.000 0.757 70 L CB -0.541 41.208 42.059 -0.516 0.000 0.918 70 L HN -0.147 nan 8.230 nan 0.000 0.444 71 Q N -0.185 119.470 119.800 -0.241 0.000 2.152 71 Q HA -0.186 4.126 4.340 -0.046 0.000 0.206 71 Q C -0.490 175.387 176.000 -0.205 0.000 0.985 71 Q CA 2.224 57.919 55.803 -0.181 0.000 0.863 71 Q CB -1.124 27.573 28.738 -0.068 0.000 0.904 71 Q HN 0.467 nan 8.270 nan 0.000 0.422 72 P HA -0.124 nan 4.420 nan 0.000 0.225 72 P C 0.654 177.726 177.300 -0.380 0.000 1.148 72 P CA 1.071 63.923 63.100 -0.413 0.000 0.779 72 P CB 0.082 31.308 31.700 -0.790 0.000 0.780 73 L N -1.896 119.138 121.223 -0.316 0.000 2.529 73 L HA 0.073 4.386 4.340 -0.046 0.000 0.223 73 L C 0.986 177.778 176.870 -0.130 0.000 1.113 73 L CA 0.083 54.816 54.840 -0.178 0.000 0.861 73 L CB -0.305 41.691 42.059 -0.104 0.000 1.012 73 L HN -0.076 nan 8.230 nan 0.000 0.461 74 L N 3.108 124.240 121.223 -0.151 0.000 2.437 74 L HA 0.247 4.560 4.340 -0.046 0.000 0.243 74 L C -0.100 176.712 176.870 -0.097 0.000 1.346 74 L CA 0.099 54.861 54.840 -0.130 0.000 1.233 74 L CB -0.695 41.281 42.059 -0.138 0.000 1.436 74 L HN 0.209 nan 8.230 nan 0.000 0.416 75 I N -3.211 117.315 120.570 -0.072 0.000 3.095 75 I HA 0.456 4.599 4.170 -0.046 0.000 0.310 75 I C -0.336 175.787 176.117 0.009 0.000 1.196 75 I CA -1.094 60.184 61.300 -0.036 0.000 0.985 75 I CB 2.027 40.006 38.000 -0.035 0.000 1.250 75 I HN 0.022 nan 8.210 nan 0.000 0.446 76 E N 3.306 123.540 120.200 0.056 0.000 2.351 76 E HA 0.163 4.485 4.350 -0.046 0.000 0.266 76 E C -0.383 176.270 176.600 0.089 0.000 1.031 76 E CA -0.276 56.214 56.400 0.150 0.000 0.911 76 E CB 0.528 30.373 29.700 0.241 0.000 0.986 76 E HN 0.707 nan 8.360 nan 0.000 0.446 77 R N 3.982 124.547 120.500 0.108 0.000 2.583 77 R HA 0.116 4.428 4.340 -0.046 0.000 0.329 77 R C -0.957 175.348 176.300 0.009 0.000 1.166 77 R CA -0.682 55.424 56.100 0.010 0.000 1.264 77 R CB -0.491 29.846 30.300 0.061 0.000 1.324 77 R HN 0.392 nan 8.270 nan 0.000 0.684 78 Y N -0.616 119.742 120.300 0.096 0.000 2.357 78 Y HA 0.527 5.049 4.550 -0.046 0.000 0.340 78 Y C -2.269 173.629 175.900 -0.003 0.000 1.260 78 Y CA -3.066 55.062 58.100 0.048 0.000 1.425 78 Y CB -0.298 38.235 38.460 0.122 0.000 1.326 78 Y HN 0.003 nan 8.280 nan 0.000 0.580 79 P HA 0.093 nan 4.420 nan 0.000 0.262 79 P C 0.740 177.964 177.300 -0.126 0.000 1.182 79 P CA 2.060 65.115 63.100 -0.076 0.000 0.761 79 P CB 0.596 32.203 31.700 -0.154 0.000 0.795 80 G N 1.815 110.485 108.800 -0.217 0.000 2.179 80 G HA2 -0.248 3.685 3.960 -0.046 0.000 0.260 80 G HA3 -0.248 3.685 3.960 -0.046 0.000 0.260 80 G C 0.413 175.183 174.900 -0.217 0.000 0.977 80 G CA 0.358 45.335 45.100 -0.205 0.000 0.641 80 G HN 0.793 nan 8.290 nan 0.000 0.533 81 S N 0.012 115.482 115.700 -0.382 0.000 2.669 81 S HA 0.674 5.117 4.470 -0.046 0.000 0.270 81 S C -0.829 173.648 174.600 -0.205 0.000 1.225 81 S CA -0.559 57.365 58.200 -0.461 0.000 0.991 81 S CB 2.121 64.689 63.200 -1.052 0.000 0.987 81 S HN -0.026 nan 8.310 nan 0.000 0.552 82 P HA 0.072 nan 4.420 nan 0.000 0.218 82 P C 1.616 178.931 177.300 0.024 0.000 1.149 82 P CA 1.360 64.445 63.100 -0.025 0.000 0.817 82 P CB -0.441 31.247 31.700 -0.019 0.000 0.785 83 G N -0.712 108.064 108.800 -0.040 0.000 2.443 83 G HA2 -0.225 3.708 3.960 -0.046 0.000 0.219 83 G HA3 -0.225 3.708 3.960 -0.046 0.000 0.219 83 G C 1.808 176.720 174.900 0.020 0.000 1.131 83 G CA 0.875 45.969 45.100 -0.010 0.000 0.775 83 G HN 0.296 nan 8.290 nan 0.000 0.547 84 S N -0.624 115.074 115.700 -0.004 0.000 2.356 84 S HA -0.176 4.267 4.470 -0.046 0.000 0.223 84 S C 2.088 176.783 174.600 0.158 0.000 1.032 84 S CA 1.458 59.715 58.200 0.095 0.000 1.005 84 S CB -0.457 62.752 63.200 0.015 0.000 0.867 84 S HN 0.493 nan 8.310 nan 0.000 0.449 85 Y N 2.065 122.367 120.300 0.003 0.000 2.145 85 Y HA -0.030 4.493 4.550 -0.046 0.000 0.286 85 Y C 2.422 178.314 175.900 -0.013 0.000 1.145 85 Y CA 1.409 59.506 58.100 -0.006 0.000 1.148 85 Y CB -0.985 37.454 38.460 -0.035 0.000 0.981 85 Y HN 0.309 nan 8.280 nan 0.000 0.507 86 A N 0.397 123.199 122.820 -0.031 0.000 1.933 86 A HA -0.095 4.197 4.320 -0.046 0.000 0.218 86 A C 2.415 179.926 177.584 -0.122 0.000 1.175 86 A CA 1.851 53.828 52.037 -0.100 0.000 0.628 86 A CB -1.464 17.532 19.000 -0.006 0.000 0.814 86 A HN 0.610 nan 8.150 nan 0.000 0.444 87 A N -0.256 122.533 122.820 -0.052 0.000 1.898 87 A HA -0.146 4.147 4.320 -0.046 0.000 0.216 87 A C 2.234 179.696 177.584 -0.203 0.000 1.181 87 A CA 1.743 53.758 52.037 -0.037 0.000 0.620 87 A CB -0.486 18.596 19.000 0.137 0.000 0.819 87 A HN 0.552 nan 8.150 nan 0.000 0.442 88 R N -0.808 119.524 120.500 -0.279 0.000 2.081 88 R HA -0.167 4.145 4.340 -0.046 0.000 0.235 88 R C 2.248 178.291 176.300 -0.429 0.000 1.131 88 R CA 1.695 57.508 56.100 -0.477 0.000 0.960 88 R CB -0.213 29.886 30.300 -0.336 0.000 0.856 88 R HN 0.488 nan 8.270 nan 0.000 0.436 89 Q N -0.589 118.955 119.800 -0.426 0.000 2.119 89 Q HA -0.206 4.107 4.340 -0.046 0.000 0.201 89 Q C 1.960 177.808 176.000 -0.253 0.000 0.972 89 Q CA 1.828 57.410 55.803 -0.368 0.000 0.847 89 Q CB -0.562 27.923 28.738 -0.422 0.000 0.903 89 Q HN 0.578 nan 8.270 nan 0.000 0.433 90 H N 0.825 119.717 119.070 -0.297 0.000 2.321 90 H HA -0.032 4.496 4.556 -0.046 0.000 0.300 90 H C 1.978 177.120 175.328 -0.310 0.000 1.087 90 H CA 1.713 57.611 56.048 -0.251 0.000 1.319 90 H CB -0.282 29.352 29.762 -0.212 0.000 1.379 90 H HN 0.135 nan 8.280 nan 0.000 0.501 91 I N -0.114 120.124 120.570 -0.553 0.000 2.163 91 I HA -0.319 3.823 4.170 -0.046 0.000 0.243 91 I C 2.455 178.196 176.117 -0.627 0.000 1.085 91 I CA 1.730 62.574 61.300 -0.761 0.000 1.347 91 I CB -0.266 37.129 38.000 -1.007 0.000 1.044 91 I HN 0.365 nan 8.210 nan 0.000 0.408 92 M N -0.428 118.880 119.600 -0.488 0.000 2.132 92 M HA -0.234 4.219 4.480 -0.046 0.000 0.263 92 M C 2.333 178.462 176.300 -0.286 0.000 1.065 92 M CA 1.775 56.863 55.300 -0.353 0.000 1.122 92 M CB -0.449 31.987 32.600 -0.273 0.000 1.365 92 M HN 0.232 nan 8.290 nan 0.000 0.411 93 Q N -0.225 119.408 119.800 -0.277 0.000 2.079 93 Q HA -0.102 4.211 4.340 -0.046 0.000 0.200 93 Q C 2.211 178.078 176.000 -0.221 0.000 0.974 93 Q CA 0.990 56.671 55.803 -0.203 0.000 0.840 93 Q CB -0.073 28.569 28.738 -0.159 0.000 0.898 93 Q HN 0.380 nan 8.270 nan 0.000 0.430 94 R N 0.329 120.626 120.500 -0.338 0.000 2.115 94 R HA -0.038 4.275 4.340 -0.046 0.000 0.230 94 R C 2.063 178.206 176.300 -0.261 0.000 1.111 94 R CA 0.959 56.874 56.100 -0.309 0.000 0.976 94 R CB -0.347 29.681 30.300 -0.454 0.000 0.870 94 R HN 0.365 nan 8.270 nan 0.000 0.445 95 I N 0.844 121.221 120.570 -0.321 0.000 2.333 95 I HA -0.217 3.925 4.170 -0.046 0.000 0.246 95 I C 2.286 178.311 176.117 -0.154 0.000 1.106 95 I CA 0.980 62.078 61.300 -0.338 0.000 1.411 95 I CB -0.193 37.523 38.000 -0.473 0.000 1.082 95 I HN 0.140 nan 8.210 nan 0.000 0.420 96 Q N 0.756 120.483 119.800 -0.123 0.000 2.170 96 Q HA -0.215 4.098 4.340 -0.046 0.000 0.203 96 Q C 2.086 178.081 176.000 -0.008 0.000 0.976 96 Q CA 1.302 57.082 55.803 -0.038 0.000 0.858 96 Q CB -0.221 28.483 28.738 -0.056 0.000 0.907 96 Q HN 0.572 nan 8.270 nan 0.000 0.433 97 R N 0.203 120.683 120.500 -0.033 0.000 2.316 97 R HA 0.038 4.351 4.340 -0.046 0.000 0.202 97 R C 0.418 176.732 176.300 0.024 0.000 1.029 97 R CA 0.133 56.228 56.100 -0.009 0.000 1.018 97 R CB -0.296 29.987 30.300 -0.027 0.000 0.888 97 R HN 0.089 nan 8.270 nan 0.000 0.471 98 L N 1.583 122.840 121.223 0.055 0.000 2.453 98 L HA 0.112 4.424 4.340 -0.046 0.000 0.261 98 L C 1.411 178.355 176.870 0.123 0.000 1.179 98 L CA -0.380 54.526 54.840 0.110 0.000 0.813 98 L CB 0.950 43.124 42.059 0.192 0.000 1.110 98 L HN 0.129 nan 8.230 nan 0.000 0.466 99 Q N 1.411 121.271 119.800 0.100 0.000 2.123 99 Q HA 0.027 4.339 4.340 -0.046 0.000 0.199 99 Q C 0.744 176.774 176.000 0.050 0.000 0.966 99 Q CA 0.717 56.559 55.803 0.064 0.000 0.845 99 Q CB -0.023 28.739 28.738 0.040 0.000 0.907 99 Q HN 0.784 nan 8.270 nan 0.000 0.439 100 A N 1.812 124.666 122.820 0.055 0.000 2.507 100 A HA -0.071 4.222 4.320 -0.046 0.000 0.235 100 A C 0.032 177.551 177.584 -0.109 0.000 1.070 100 A CA -0.020 51.963 52.037 -0.090 0.000 0.768 100 A CB 0.138 18.998 19.000 -0.233 0.000 1.011 100 A HN 0.117 nan 8.150 nan 0.000 0.502 101 D N 1.319 121.598 120.400 -0.203 0.000 2.934 101 D HA 0.172 4.785 4.640 -0.046 0.000 0.237 101 D C -0.662 175.568 176.300 -0.117 0.000 1.158 101 D CA -0.152 53.780 54.000 -0.114 0.000 0.971 101 D CB -0.581 40.156 40.800 -0.104 0.000 1.123 101 D HN 0.406 nan 8.370 nan 0.000 0.467 102 W N 0.774 122.074 121.300 -0.001 0.000 2.210 102 W HA 0.219 4.851 4.660 -0.046 0.000 0.330 102 W C 0.208 176.722 176.519 -0.008 0.000 1.334 102 W CA -0.669 56.675 57.345 -0.003 0.000 1.227 102 W CB 0.789 30.244 29.460 -0.009 0.000 1.178 102 W HN -0.129 nan 8.180 nan 0.000 0.560 103 V N 6.070 126.134 119.914 0.251 0.000 2.357 103 V HA 0.292 4.385 4.120 -0.046 0.000 0.284 103 V C 0.031 176.207 176.094 0.137 0.000 1.018 103 V CA -0.955 61.430 62.300 0.141 0.000 0.841 103 V CB 0.595 32.468 31.823 0.083 0.000 0.991 103 V HN 0.335 nan 8.190 nan 0.000 0.437 104 L N 5.317 126.594 121.223 0.089 0.000 2.312 104 L HA 0.580 4.893 4.340 -0.046 0.000 0.281 104 L C 0.118 177.008 176.870 0.032 0.000 1.070 104 L CA -0.096 54.769 54.840 0.043 0.000 0.805 104 L CB 1.192 43.245 42.059 -0.009 0.000 1.174 104 L HN 0.637 nan 8.230 nan 0.000 0.434 105 E N 3.933 124.152 120.200 0.032 0.000 2.292 105 E HA 0.468 4.791 4.350 -0.046 0.000 0.272 105 E C -1.296 175.334 176.600 0.050 0.000 0.881 105 E CA -0.795 55.630 56.400 0.042 0.000 0.754 105 E CB 2.810 32.540 29.700 0.050 0.000 1.201 105 E HN 0.267 nan 8.360 nan 0.000 0.425 106 I N 2.335 122.941 120.570 0.060 0.000 2.330 106 I HA 0.163 4.306 4.170 -0.046 0.000 0.289 106 I C -0.298 175.901 176.117 0.136 0.000 1.001 106 I CA -0.786 60.566 61.300 0.086 0.000 1.193 106 I CB 0.896 38.934 38.000 0.065 0.000 1.345 106 I HN 0.546 nan 8.210 nan 0.000 0.461 107 D N 5.437 125.956 120.400 0.198 0.000 2.467 107 D HA 0.243 4.856 4.640 -0.046 0.000 0.220 107 D C -0.525 175.981 176.300 0.344 0.000 1.103 107 D CA -0.035 54.130 54.000 0.275 0.000 0.886 107 D CB 0.710 41.701 40.800 0.320 0.000 1.025 107 D HN 0.379 nan 8.370 nan 0.000 0.514 108 T N 4.215 118.922 114.554 0.254 0.000 2.795 108 T HA 0.593 4.916 4.350 -0.046 0.000 0.282 108 T C -0.421 174.394 174.700 0.191 0.000 0.980 108 T CA -0.435 61.769 62.100 0.173 0.000 1.012 108 T CB 0.328 69.251 68.868 0.091 0.000 0.936 108 T HN 0.356 nan 8.240 nan 0.000 0.457 109 F N 0.777 120.700 119.950 -0.045 0.000 2.711 109 F HA 0.772 5.272 4.527 -0.046 0.000 0.313 109 F C -2.046 173.758 175.800 0.005 0.000 1.141 109 F CA -1.727 56.196 58.000 -0.128 0.000 0.941 109 F CB 0.896 39.549 39.000 -0.579 0.000 1.349 109 F HN 0.309 nan 8.300 nan 0.000 0.464 110 L N 1.715 123.004 121.223 0.111 0.000 2.331 110 L HA 0.771 5.084 4.340 -0.046 0.000 0.275 110 L C -0.216 176.777 176.870 0.205 0.000 1.022 110 L CA -0.779 54.102 54.840 0.067 0.000 0.812 110 L CB 1.878 43.928 42.059 -0.015 0.000 1.257 110 L HN 0.880 nan 8.230 nan 0.000 0.435 111 S N 0.895 116.712 115.700 0.195 0.000 2.556 111 S HA 0.372 4.814 4.470 -0.046 0.000 0.271 111 S C -1.105 173.592 174.600 0.161 0.000 1.135 111 S CA -0.650 57.674 58.200 0.207 0.000 0.858 111 S CB 1.955 65.359 63.200 0.340 0.000 1.114 111 S HN 0.540 nan 8.310 nan 0.000 0.468 112 Q N 1.627 121.509 119.800 0.137 0.000 2.340 112 Q HA 0.617 4.929 4.340 -0.046 0.000 0.249 112 Q C -0.083 176.080 176.000 0.272 0.000 0.957 112 Q CA 0.299 56.246 55.803 0.240 0.000 0.882 112 Q CB 0.891 29.758 28.738 0.214 0.000 1.235 112 Q HN 0.830 nan 8.270 nan 0.000 0.439 113 T N -0.238 114.418 114.554 0.169 0.000 2.812 113 T HA 0.532 4.855 4.350 -0.046 0.000 0.294 113 T C -2.219 172.451 174.700 -0.050 0.000 1.159 113 T CA -1.635 60.530 62.100 0.109 0.000 1.008 113 T CB 1.199 69.934 68.868 -0.222 0.000 1.289 113 T HN 0.426 nan 8.240 nan 0.000 0.514 114 P HA 0.059 nan 4.420 nan 0.000 0.225 114 P C 0.046 177.001 177.300 -0.574 0.000 1.148 114 P CA 0.838 63.731 63.100 -0.345 0.000 0.779 114 P CB -0.172 31.283 31.700 -0.408 0.000 0.780 115 Y N -1.297 118.861 120.300 -0.237 0.000 2.607 115 Y HA 0.457 4.979 4.550 -0.046 0.000 0.266 115 Y C 1.576 177.341 175.900 -0.225 0.000 1.178 115 Y CA 0.256 58.197 58.100 -0.265 0.000 1.226 115 Y CB -0.082 38.134 38.460 -0.407 0.000 1.144 115 Y HN -0.084 nan 8.280 nan 0.000 0.528 116 G N -0.518 108.232 108.800 -0.082 0.000 2.631 116 G HA2 -0.224 3.709 3.960 -0.046 0.000 0.504 116 G HA3 -0.224 3.709 3.960 -0.046 0.000 0.504 116 G C -0.749 174.192 174.900 0.068 0.000 1.306 116 G CA -1.186 43.879 45.100 -0.058 0.000 0.897 116 G HN 0.160 nan 8.290 nan 0.000 0.520 117 Y N 0.938 121.200 120.300 -0.063 0.000 2.511 117 Y HA 0.430 4.953 4.550 -0.046 0.000 0.332 117 Y C 1.615 177.454 175.900 -0.102 0.000 1.177 117 Y CA -0.129 57.945 58.100 -0.044 0.000 1.422 117 Y CB 0.526 38.973 38.460 -0.022 0.000 1.271 117 Y HN 0.436 nan 8.280 nan 0.000 0.550 118 R N 1.105 121.633 120.500 0.048 0.000 2.836 118 R HA 0.391 4.704 4.340 -0.046 0.000 0.269 118 R C -1.195 174.987 176.300 -0.197 0.000 1.010 118 R CA -1.008 54.988 56.100 -0.173 0.000 0.930 118 R CB 2.209 32.247 30.300 -0.438 0.000 1.218 118 R HN 0.505 nan 8.270 nan 0.000 0.473 119 S N 0.853 116.339 115.700 -0.356 0.000 2.525 119 S HA 0.697 5.139 4.470 -0.046 0.000 0.290 119 S C -1.215 173.022 174.600 -0.605 0.000 1.152 119 S CA -0.441 57.561 58.200 -0.330 0.000 1.072 119 S CB 0.417 63.492 63.200 -0.207 0.000 1.027 119 S HN 0.356 nan 8.310 nan 0.000 0.500 120 F N 1.374 120.954 119.950 -0.617 0.000 2.603 120 F HA 0.552 5.052 4.527 -0.046 0.000 0.317 120 F C 0.224 175.778 175.800 -0.410 0.000 1.066 120 F CA -0.781 56.877 58.000 -0.570 0.000 0.941 120 F CB 2.517 40.956 39.000 -0.934 0.000 1.291 120 F HN 0.393 nan 8.300 nan 0.000 0.472 121 S N 1.944 117.736 115.700 0.154 0.000 2.746 121 S HA 0.322 4.764 4.470 -0.046 0.000 0.273 121 S C -1.005 173.855 174.600 0.434 0.000 1.172 121 S CA -0.904 57.450 58.200 0.256 0.000 1.116 121 S CB 0.561 63.879 63.200 0.196 0.000 1.057 121 S HN 0.431 nan 8.310 nan 0.000 0.483 122 N N 2.213 121.201 118.700 0.480 0.000 2.525 122 N HA 0.400 5.113 4.740 -0.046 0.000 0.271 122 N C -0.504 175.180 175.510 0.290 0.000 1.194 122 N CA -0.004 53.329 53.050 0.471 0.000 0.964 122 N CB 0.765 39.522 38.487 0.450 0.000 1.126 122 N HN 0.500 nan 8.380 nan 0.000 0.452 123 I N 2.215 122.919 120.570 0.223 0.000 2.378 123 I HA 0.355 4.497 4.170 -0.046 0.000 0.291 123 I C -0.365 175.823 176.117 0.118 0.000 0.992 123 I CA -0.616 60.735 61.300 0.085 0.000 1.154 123 I CB 1.032 38.970 38.000 -0.105 0.000 1.315 123 I HN 0.223 nan 8.210 nan 0.000 0.448 124 I N 5.052 125.661 120.570 0.066 0.000 2.436 124 I HA 0.319 4.461 4.170 -0.046 0.000 0.289 124 I C -0.089 176.057 176.117 0.047 0.000 1.010 124 I CA -0.093 61.225 61.300 0.030 0.000 1.098 124 I CB 2.026 40.030 38.000 0.006 0.000 1.266 124 I HN 0.399 nan 8.210 nan 0.000 0.434 125 S N 3.870 119.607 115.700 0.060 0.000 2.596 125 S HA 0.735 5.177 4.470 -0.046 0.000 0.318 125 S C -0.692 174.102 174.600 0.324 0.000 1.097 125 S CA -0.294 57.983 58.200 0.128 0.000 1.080 125 S CB 0.597 63.746 63.200 -0.084 0.000 0.991 125 S HN 0.620 nan 8.310 nan 0.000 0.471 126 T N 5.484 120.251 114.554 0.355 0.000 2.861 126 T HA 0.484 4.807 4.350 -0.046 0.000 0.287 126 T C -0.683 174.092 174.700 0.125 0.000 1.003 126 T CA -0.553 61.680 62.100 0.221 0.000 0.977 126 T CB 1.031 69.878 68.868 -0.034 0.000 0.996 126 T HN 0.525 nan 8.240 nan 0.000 0.448 127 L N 3.300 124.476 121.223 -0.078 0.000 2.307 127 L HA 0.444 4.756 4.340 -0.046 0.000 0.282 127 L C 0.263 177.137 176.870 0.005 0.000 1.051 127 L CA -0.832 53.845 54.840 -0.272 0.000 0.804 127 L CB 0.522 42.251 42.059 -0.551 0.000 1.197 127 L HN 0.774 nan 8.230 nan 0.000 0.431 128 N N 2.296 120.988 118.700 -0.013 0.000 2.681 128 N HA -0.142 4.570 4.740 -0.046 0.000 0.259 128 N C -2.156 173.478 175.510 0.206 0.000 1.066 128 N CA -0.059 53.025 53.050 0.057 0.000 0.717 128 N CB -0.692 37.790 38.487 -0.008 0.000 0.885 128 N HN 0.468 nan 8.380 nan 0.000 0.547 129 P HA -0.189 nan 4.420 nan 0.000 0.217 129 P C 1.641 179.075 177.300 0.222 0.000 1.148 129 P CA 1.945 65.114 63.100 0.115 0.000 0.834 129 P CB 0.028 31.765 31.700 0.063 0.000 0.783 130 T N -4.438 110.198 114.554 0.137 0.000 3.100 130 T HA 0.365 4.688 4.350 -0.046 0.000 0.253 130 T C 0.917 175.620 174.700 0.005 0.000 1.118 130 T CA -0.044 62.099 62.100 0.071 0.000 1.058 130 T CB -0.712 68.145 68.868 -0.018 0.000 0.953 130 T HN 0.055 nan 8.240 nan 0.000 0.515 131 A N 1.684 124.540 122.820 0.060 0.000 2.520 131 A HA 0.267 4.560 4.320 -0.046 0.000 0.235 131 A C 1.392 178.949 177.584 -0.045 0.000 1.065 131 A CA -0.165 51.818 52.037 -0.090 0.000 0.764 131 A CB 0.250 19.117 19.000 -0.222 0.000 1.002 131 A HN 0.474 nan 8.150 nan 0.000 0.502 132 K N 0.804 121.031 120.400 -0.288 0.000 2.103 132 K HA -0.062 4.231 4.320 -0.046 0.000 0.204 132 K C 0.399 176.927 176.600 -0.120 0.000 1.052 132 K CA 1.087 57.085 56.287 -0.482 0.000 0.945 132 K CB 0.005 31.764 32.500 -1.235 0.000 0.722 132 K HN 0.683 nan 8.250 nan 0.000 0.443 133 R N 0.283 120.699 120.500 -0.139 0.000 2.637 133 R HA 0.367 4.680 4.340 -0.046 0.000 0.291 133 R C -1.052 175.104 176.300 -0.239 0.000 0.963 133 R CA -0.613 55.487 56.100 0.001 0.000 0.901 133 R CB 1.600 31.916 30.300 0.026 0.000 1.160 133 R HN 0.066 nan 8.270 nan 0.000 0.457 134 H N 0.447 119.525 119.070 0.014 0.000 2.806 134 H HA 0.286 4.815 4.556 -0.046 0.000 0.367 134 H C -1.290 173.981 175.328 -0.095 0.000 1.136 134 H CA -0.852 55.171 56.048 -0.041 0.000 1.178 134 H CB 1.700 31.431 29.762 -0.051 0.000 1.718 134 H HN 0.254 nan 8.280 nan 0.000 0.540 135 L N 3.103 124.289 121.223 -0.061 0.000 2.305 135 L HA 0.519 4.832 4.340 -0.046 0.000 0.281 135 L C -1.138 175.657 176.870 -0.125 0.000 1.085 135 L CA -0.239 54.447 54.840 -0.258 0.000 0.813 135 L CB 0.622 42.410 42.059 -0.451 0.000 1.157 135 L HN 0.445 nan 8.230 nan 0.000 0.436 136 V N 6.479 126.294 119.914 -0.165 0.000 2.448 136 V HA 0.459 4.551 4.120 -0.046 0.000 0.295 136 V C -0.042 175.947 176.094 -0.175 0.000 1.025 136 V CA -0.615 61.598 62.300 -0.146 0.000 0.859 136 V CB 1.504 33.222 31.823 -0.174 0.000 0.988 136 V HN 0.651 nan 8.190 nan 0.000 0.431 137 L N 4.132 125.253 121.223 -0.171 0.000 2.325 137 L HA 0.971 5.284 4.340 -0.046 0.000 0.278 137 L C 0.136 176.838 176.870 -0.280 0.000 1.023 137 L CA -0.414 54.312 54.840 -0.189 0.000 0.811 137 L CB 1.780 43.745 42.059 -0.157 0.000 1.249 137 L HN 0.780 nan 8.230 nan 0.000 0.431 138 A N 1.753 124.432 122.820 -0.235 0.000 2.594 138 A HA 0.891 5.183 4.320 -0.046 0.000 0.291 138 A C -0.896 176.621 177.584 -0.111 0.000 1.105 138 A CA -0.501 51.371 52.037 -0.274 0.000 0.694 138 A CB 1.795 20.705 19.000 -0.150 0.000 1.291 138 A HN 0.972 nan 8.150 nan 0.000 0.410 139 C N -0.778 118.482 119.300 -0.065 0.000 3.284 139 C HA 0.913 5.346 4.460 -0.046 0.000 0.348 139 C C -0.789 174.409 174.990 0.347 0.000 1.448 139 C CA -0.586 58.514 59.018 0.135 0.000 1.223 139 C CB 0.580 28.337 27.740 0.028 0.000 1.588 139 C HN 1.623 nan 8.230 nan 0.000 0.451 140 H N -0.897 118.370 119.070 0.328 0.000 2.492 140 H HA 0.669 5.197 4.556 -0.046 0.000 0.345 140 H C -0.206 175.338 175.328 0.360 0.000 1.136 140 H CA -0.327 55.952 56.048 0.386 0.000 1.202 140 H CB 0.907 30.853 29.762 0.307 0.000 1.524 140 H HN 0.889 nan 8.280 nan 0.000 0.506 141 Y N 0.671 121.144 120.300 0.287 0.000 2.449 141 Y HA 0.190 4.712 4.550 -0.046 0.000 0.254 141 Y C -0.290 175.721 175.900 0.185 0.000 1.140 141 Y CA -0.818 57.376 58.100 0.157 0.000 1.272 141 Y CB -0.027 38.524 38.460 0.152 0.000 1.114 141 Y HN 0.671 nan 8.280 nan 0.000 0.525 142 D N 1.782 122.117 120.400 -0.109 0.000 2.358 142 D HA 0.243 4.855 4.640 -0.046 0.000 0.244 142 D C -0.207 176.227 176.300 0.222 0.000 1.163 142 D CA 0.031 54.008 54.000 -0.039 0.000 0.945 142 D CB 1.773 42.557 40.800 -0.026 0.000 1.152 142 D HN 0.295 nan 8.370 nan 0.000 0.451 143 S N -0.800 115.025 115.700 0.209 0.000 2.568 143 S HA 0.372 4.815 4.470 -0.046 0.000 0.302 143 S C -0.163 174.607 174.600 0.283 0.000 1.082 143 S CA -1.151 57.245 58.200 0.326 0.000 1.009 143 S CB 2.048 65.430 63.200 0.303 0.000 1.069 143 S HN 0.565 nan 8.310 nan 0.000 0.500 144 K N 1.150 121.702 120.400 0.253 0.000 2.451 144 K HA 0.061 4.354 4.320 -0.046 0.000 0.280 144 K C -0.840 175.595 176.600 -0.274 0.000 1.020 144 K CA -0.364 55.793 56.287 -0.217 0.000 1.008 144 K CB 0.129 32.207 32.500 -0.703 0.000 0.917 144 K HN 0.699 nan 8.250 nan 0.000 0.478 145 Y N 4.922 124.926 120.300 -0.492 0.000 2.442 145 Y HA 0.212 4.734 4.550 -0.046 0.000 0.330 145 Y C -1.333 174.131 175.900 -0.726 0.000 1.129 145 Y CA 0.202 57.992 58.100 -0.517 0.000 1.365 145 Y CB 0.228 38.328 38.460 -0.601 0.000 1.233 145 Y HN 0.428 nan 8.280 nan 0.000 0.529 146 F N 3.253 122.437 119.950 -1.278 0.000 2.591 146 F HA 0.335 4.834 4.527 -0.046 0.000 0.309 146 F C -0.171 175.045 175.800 -0.972 0.000 1.098 146 F CA -0.969 56.442 58.000 -0.981 0.000 0.937 146 F CB 1.678 40.403 39.000 -0.458 0.000 1.250 146 F HN 0.509 nan 8.300 nan 0.000 0.447 147 S N 1.453 116.889 115.700 -0.440 0.000 2.585 147 S HA 0.300 4.742 4.470 -0.046 0.000 0.273 147 S C -0.349 174.307 174.600 0.094 0.000 1.339 147 S CA -0.694 57.410 58.200 -0.161 0.000 1.028 147 S CB 0.280 63.480 63.200 0.001 0.000 0.906 147 S HN 0.497 nan 8.310 nan 0.000 0.528 148 H N 0.533 119.655 119.070 0.086 0.000 2.928 148 H HA 0.204 4.732 4.556 -0.046 0.000 0.338 148 H C -0.786 174.653 175.328 0.185 0.000 1.047 148 H CA -0.341 55.781 56.048 0.123 0.000 1.435 148 H CB 0.017 29.834 29.762 0.092 0.000 1.428 148 H HN 0.826 nan 8.280 nan 0.000 0.590 149 W N 3.675 125.037 121.300 0.104 0.000 2.499 149 W HA 0.259 4.893 4.660 -0.044 0.000 0.320 149 W C -0.414 176.119 176.519 0.024 0.000 1.010 149 W CA -0.699 56.669 57.345 0.038 0.000 1.267 149 W CB 0.354 29.806 29.460 -0.013 0.000 1.316 149 W HN 0.806 nan 8.180 nan 0.000 0.431 150 N N 6.032 124.446 118.700 -0.477 0.000 2.725 150 N HA -0.335 4.378 4.740 -0.046 0.000 0.251 150 N C 0.026 175.420 175.510 -0.192 0.000 1.031 150 N CA 0.821 53.566 53.050 -0.508 0.000 0.720 150 N CB -0.875 37.010 38.487 -1.003 0.000 0.930 150 N HN 0.722 nan 8.380 nan 0.000 0.543 151 N N -1.803 116.854 118.700 -0.072 0.000 2.828 151 N HA -0.186 4.527 4.740 -0.046 0.000 0.248 151 N C -0.489 175.007 175.510 -0.023 0.000 1.044 151 N CA 1.340 54.372 53.050 -0.030 0.000 0.851 151 N CB -0.519 37.939 38.487 -0.049 0.000 1.136 151 N HN 0.576 nan 8.380 nan 0.000 0.572 152 R N 0.307 120.834 120.500 0.046 0.000 2.486 152 R HA 0.651 4.963 4.340 -0.046 0.000 0.286 152 R C -0.117 176.205 176.300 0.037 0.000 0.999 152 R CA -0.567 55.571 56.100 0.064 0.000 0.993 152 R CB 1.777 32.182 30.300 0.176 0.000 1.084 152 R HN -0.155 nan 8.270 nan 0.000 0.487 153 V N 3.171 123.072 119.914 -0.022 0.000 2.656 153 V HA 0.280 4.373 4.120 -0.046 0.000 0.307 153 V C -0.754 175.394 176.094 0.091 0.000 1.051 153 V CA -0.860 61.431 62.300 -0.014 0.000 0.893 153 V CB 1.726 33.440 31.823 -0.182 0.000 0.999 153 V HN 0.568 nan 8.190 nan 0.000 0.426 154 F N 5.300 125.280 119.950 0.051 0.000 2.445 154 F HA 0.439 4.938 4.527 -0.047 0.000 0.359 154 F C 0.899 176.749 175.800 0.083 0.000 1.101 154 F CA -0.061 57.969 58.000 0.050 0.000 1.177 154 F CB 1.427 40.515 39.000 0.145 0.000 1.110 154 F HN 0.337 nan 8.300 nan 0.000 0.522 155 V N 3.295 122.847 119.914 -0.603 0.000 3.477 155 V HA 0.387 4.479 4.120 -0.046 0.000 0.297 155 V C 0.965 176.716 176.094 -0.571 0.000 1.433 155 V CA 0.143 62.195 62.300 -0.413 0.000 1.052 155 V CB -0.323 31.368 31.823 -0.220 0.000 0.895 155 V HN 1.244 nan 8.190 nan 0.000 0.438 156 G N 1.334 109.378 108.800 -1.260 0.000 2.369 156 G HA2 -0.165 3.767 3.960 -0.046 0.000 0.286 156 G HA3 -0.165 3.767 3.960 -0.046 0.000 0.286 156 G C 1.011 175.764 174.900 -0.244 0.000 0.938 156 G CA 0.781 45.512 45.100 -0.615 0.000 1.271 156 G HN 1.415 nan 8.290 nan 0.000 0.488 157 A N 0.674 123.352 122.820 -0.237 0.000 1.883 157 A HA 0.010 4.303 4.320 -0.046 0.000 0.217 157 A C 2.678 180.213 177.584 -0.081 0.000 1.186 157 A CA 2.760 54.709 52.037 -0.147 0.000 0.624 157 A CB -0.680 18.247 19.000 -0.121 0.000 0.822 157 A HN 1.617 nan 8.150 nan 0.000 0.444 158 T N -3.509 111.034 114.554 -0.018 0.000 3.067 158 T HA 0.054 4.377 4.350 -0.046 0.000 0.261 158 T C 0.385 175.123 174.700 0.062 0.000 1.110 158 T CA 1.053 63.170 62.100 0.030 0.000 1.113 158 T CB -0.032 68.882 68.868 0.077 0.000 0.917 158 T HN 0.268 nan 8.240 nan 0.000 0.499 159 D N 0.902 121.354 120.400 0.087 0.000 2.456 159 D HA 0.390 5.003 4.640 -0.046 0.000 0.287 159 D C -0.754 175.608 176.300 0.103 0.000 1.186 159 D CA -0.499 53.617 54.000 0.193 0.000 0.916 159 D CB 0.321 41.335 40.800 0.356 0.000 1.029 159 D HN 0.088 nan 8.370 nan 0.000 0.498 160 S N 0.821 116.387 115.700 -0.224 0.000 2.665 160 S HA 0.361 4.803 4.470 -0.046 0.000 0.235 160 S C 1.224 175.755 174.600 -0.116 0.000 1.084 160 S CA -0.107 57.988 58.200 -0.175 0.000 1.151 160 S CB 0.976 64.002 63.200 -0.291 0.000 1.151 160 S HN 0.451 nan 8.310 nan 0.000 0.461 161 A N 0.780 123.546 122.820 -0.090 0.000 1.902 161 A HA -0.023 4.269 4.320 -0.046 0.000 0.217 161 A C 2.030 179.565 177.584 -0.083 0.000 1.181 161 A CA 1.618 53.609 52.037 -0.077 0.000 0.623 161 A CB -0.596 18.336 19.000 -0.114 0.000 0.818 161 A HN 0.441 nan 8.150 nan 0.000 0.443 162 V N 0.423 120.278 119.914 -0.098 0.000 2.261 162 V HA -0.163 3.930 4.120 -0.046 0.000 0.246 162 V C -0.065 176.007 176.094 -0.036 0.000 1.047 162 V CA 2.565 64.805 62.300 -0.100 0.000 1.015 162 V CB -1.417 30.354 31.823 -0.087 0.000 0.642 162 V HN 0.347 nan 8.190 nan 0.000 0.446 163 P HA -0.155 nan 4.420 nan 0.000 0.216 163 P C 1.863 179.179 177.300 0.027 0.000 1.153 163 P CA 1.800 64.907 63.100 0.013 0.000 0.858 163 P CB -0.203 31.512 31.700 0.025 0.000 0.789 164 C N -0.685 118.653 119.300 0.063 0.000 2.413 164 C HA -0.111 4.322 4.460 -0.046 0.000 0.277 164 C C 2.902 177.977 174.990 0.142 0.000 1.228 164 C CA 1.390 60.525 59.018 0.195 0.000 1.731 164 C CB -1.824 26.037 27.740 0.201 0.000 2.042 164 C HN 0.235 nan 8.230 nan 0.000 0.468 165 A N -0.042 122.803 122.820 0.040 0.000 1.933 165 A HA -0.202 4.090 4.320 -0.046 0.000 0.218 165 A C 2.104 179.697 177.584 0.016 0.000 1.175 165 A CA 1.957 53.997 52.037 0.005 0.000 0.628 165 A CB -0.567 18.387 19.000 -0.077 0.000 0.814 165 A HN 0.650 nan 8.150 nan 0.000 0.444 166 M N -1.425 118.185 119.600 0.016 0.000 2.175 166 M HA -0.108 4.345 4.480 -0.046 0.000 0.264 166 M C 2.331 178.645 176.300 0.023 0.000 1.063 166 M CA 1.584 56.898 55.300 0.023 0.000 1.119 166 M CB -0.401 32.211 32.600 0.020 0.000 1.377 166 M HN 0.407 nan 8.290 nan 0.000 0.415 167 M N -0.137 119.475 119.600 0.020 0.000 2.132 167 M HA -0.160 4.292 4.480 -0.046 0.000 0.263 167 M C 2.032 178.344 176.300 0.021 0.000 1.065 167 M CA 1.482 56.779 55.300 -0.005 0.000 1.122 167 M CB -0.348 32.198 32.600 -0.089 0.000 1.365 167 M HN 0.259 nan 8.290 nan 0.000 0.411 168 L N -0.393 120.856 121.223 0.043 0.000 2.093 168 L HA -0.182 4.131 4.340 -0.046 0.000 0.208 168 L C 2.496 179.354 176.870 -0.019 0.000 1.085 168 L CA 1.042 55.864 54.840 -0.031 0.000 0.755 168 L CB -0.619 41.391 42.059 -0.082 0.000 0.904 168 L HN 0.270 nan 8.230 nan 0.000 0.435 169 E N 0.948 121.156 120.200 0.013 0.000 2.106 169 E HA -0.228 4.095 4.350 -0.046 0.000 0.192 169 E C 2.099 178.728 176.600 0.047 0.000 0.984 169 E CA 1.109 57.529 56.400 0.033 0.000 0.806 169 E CB -0.260 29.470 29.700 0.049 0.000 0.750 169 E HN 0.414 nan 8.360 nan 0.000 0.458 170 L N -0.226 121.026 121.223 0.049 0.000 2.027 170 L HA -0.053 4.260 4.340 -0.046 0.000 0.206 170 L C 2.325 179.255 176.870 0.100 0.000 1.074 170 L CA 1.789 56.672 54.840 0.072 0.000 0.745 170 L CB -0.568 41.532 42.059 0.068 0.000 0.898 170 L HN 0.229 nan 8.230 nan 0.000 0.433 171 A N 0.056 122.928 122.820 0.086 0.000 1.908 171 A HA -0.271 4.021 4.320 -0.046 0.000 0.218 171 A C 2.497 180.170 177.584 0.149 0.000 1.181 171 A CA 1.946 54.078 52.037 0.159 0.000 0.627 171 A CB -0.733 18.246 19.000 -0.035 0.000 0.818 171 A HN 0.554 nan 8.150 nan 0.000 0.445 172 R N -0.421 120.122 120.500 0.072 0.000 2.062 172 R HA -0.089 4.224 4.340 -0.046 0.000 0.231 172 R C 2.348 178.694 176.300 0.078 0.000 1.136 172 R CA 1.506 57.646 56.100 0.067 0.000 0.948 172 R CB -0.485 29.835 30.300 0.035 0.000 0.845 172 R HN 0.418 nan 8.270 nan 0.000 0.430 173 A N 0.996 123.860 122.820 0.073 0.000 1.978 173 A HA -0.089 4.204 4.320 -0.046 0.000 0.220 173 A C 1.965 179.594 177.584 0.075 0.000 1.170 173 A CA 1.162 53.241 52.037 0.070 0.000 0.636 173 A CB -0.282 18.759 19.000 0.068 0.000 0.810 173 A HN 0.382 nan 8.150 nan 0.000 0.448 174 L N -0.747 120.532 121.223 0.094 0.000 2.653 174 L HA 0.074 4.386 4.340 -0.046 0.000 0.231 174 L C 1.526 178.454 176.870 0.096 0.000 1.153 174 L CA 0.206 55.101 54.840 0.092 0.000 0.933 174 L CB -0.160 41.962 42.059 0.105 0.000 1.175 174 L HN 0.269 nan 8.230 nan 0.000 0.473 175 D N 1.515 121.980 120.400 0.108 0.000 2.116 175 D HA -0.269 4.343 4.640 -0.046 0.000 0.193 175 D C 2.139 178.476 176.300 0.062 0.000 0.998 175 D CA 1.560 55.628 54.000 0.114 0.000 0.836 175 D CB 0.273 41.144 40.800 0.117 0.000 0.951 175 D HN 0.159 nan 8.370 nan 0.000 0.449 176 K N 0.004 120.434 120.400 0.049 0.000 2.057 176 K HA -0.163 4.129 4.320 -0.046 0.000 0.207 176 K C 2.042 178.653 176.600 0.018 0.000 1.049 176 K CA 1.216 57.521 56.287 0.029 0.000 0.931 176 K CB 0.059 32.575 32.500 0.027 0.000 0.714 176 K HN 0.016 nan 8.250 nan 0.000 0.440 177 K N 0.406 120.821 120.400 0.025 0.000 2.097 177 K HA -0.049 4.244 4.320 -0.046 0.000 0.205 177 K C 2.019 178.619 176.600 -0.001 0.000 1.050 177 K CA 1.098 57.395 56.287 0.017 0.000 0.938 177 K CB -0.003 32.515 32.500 0.030 0.000 0.718 177 K HN 0.129 nan 8.250 nan 0.000 0.442 178 L N 0.593 121.816 121.223 -0.001 0.000 2.141 178 L HA -0.128 4.184 4.340 -0.046 0.000 0.209 178 L C 2.205 179.013 176.870 -0.104 0.000 1.094 178 L CA 0.273 55.078 54.840 -0.059 0.000 0.763 178 L CB -0.327 41.698 42.059 -0.057 0.000 0.908 178 L HN 0.169 nan 8.230 nan 0.000 0.437 179 L N 0.182 121.367 121.223 -0.063 0.000 2.187 179 L HA -0.208 4.104 4.340 -0.046 0.000 0.213 179 L C 2.698 179.530 176.870 -0.062 0.000 1.100 179 L CA 2.011 56.811 54.840 -0.066 0.000 0.765 179 L CB -0.527 41.516 42.059 -0.027 0.000 0.904 179 L HN 0.355 nan 8.230 nan 0.000 0.437 180 S N -1.563 114.109 115.700 -0.046 0.000 2.474 180 S HA -0.108 4.334 4.470 -0.046 0.000 0.235 180 S C 1.829 176.397 174.600 -0.053 0.000 0.997 180 S CA 0.910 59.087 58.200 -0.039 0.000 0.949 180 S CB -0.768 62.419 63.200 -0.021 0.000 0.766 180 S HN 0.540 nan 8.310 nan 0.000 0.517 181 L N 0.520 121.695 121.223 -0.079 0.000 2.478 181 L HA 0.194 4.507 4.340 -0.046 0.000 0.223 181 L C 1.617 178.429 176.870 -0.096 0.000 1.140 181 L CA 0.313 55.098 54.840 -0.092 0.000 0.842 181 L CB -0.312 41.671 42.059 -0.127 0.000 0.953 181 L HN 0.308 nan 8.230 nan 0.000 0.452 190 D N 2.725 123.056 120.400 -0.115 0.000 2.608 190 D HA 0.312 4.924 4.640 -0.046 0.000 0.224 190 D C -0.791 175.387 176.300 -0.203 0.000 1.123 190 D CA 0.011 53.914 54.000 -0.162 0.000 1.030 190 D CB -0.131 40.549 40.800 -0.199 0.000 1.093 190 D HN 0.296 nan 8.370 nan 0.000 0.497 191 L N 1.410 122.512 121.223 -0.202 0.000 2.410 191 L HA 0.621 4.934 4.340 -0.046 0.000 0.270 191 L C -0.794 175.920 176.870 -0.260 0.000 0.983 191 L CA -0.225 54.471 54.840 -0.242 0.000 0.822 191 L CB 1.857 43.800 42.059 -0.194 0.000 1.285 191 L HN 0.076 nan 8.230 nan 0.000 0.409 192 S N 3.332 118.794 115.700 -0.396 0.000 3.144 192 S HA 0.796 5.239 4.470 -0.046 0.000 0.325 192 S C -1.810 172.739 174.600 -0.086 0.000 1.161 192 S CA -0.473 57.576 58.200 -0.251 0.000 0.920 192 S CB 0.894 63.947 63.200 -0.244 0.000 1.340 192 S HN 0.753 nan 8.310 nan 0.000 0.681 193 L N 2.014 123.274 121.223 0.062 0.000 2.362 193 L HA 0.722 5.034 4.340 -0.046 0.000 0.271 193 L C -0.813 176.209 176.870 0.252 0.000 1.002 193 L CA -0.037 54.884 54.840 0.135 0.000 0.818 193 L CB 1.760 43.869 42.059 0.083 0.000 1.298 193 L HN 0.776 nan 8.230 nan 0.000 0.420 194 Q N 3.598 123.511 119.800 0.188 0.000 2.359 194 Q HA 0.659 4.971 4.340 -0.046 0.000 0.274 194 Q C -2.111 173.913 176.000 0.040 0.000 1.074 194 Q CA -0.687 55.192 55.803 0.128 0.000 0.810 194 Q CB 2.001 30.686 28.738 -0.088 0.000 1.342 194 Q HN 0.741 nan 8.270 nan 0.000 0.427 195 L N 4.329 125.553 121.223 0.000 0.000 2.346 195 L HA 0.639 4.952 4.340 -0.046 0.000 0.276 195 L C -0.663 175.990 176.870 -0.362 0.000 1.006 195 L CA -0.825 53.861 54.840 -0.258 0.000 0.817 195 L CB 1.765 43.625 42.059 -0.331 0.000 1.272 195 L HN 0.593 nan 8.230 nan 0.000 0.421 196 I N 2.303 122.522 120.570 -0.585 0.000 2.498 196 I HA 0.370 4.513 4.170 -0.046 0.000 0.290 196 I C -1.180 174.450 176.117 -0.811 0.000 1.032 196 I CA -0.294 60.650 61.300 -0.594 0.000 1.073 196 I CB 2.150 39.702 38.000 -0.748 0.000 1.251 196 I HN 0.358 nan 8.210 nan 0.000 0.426 197 F N 5.782 125.551 119.950 -0.302 0.000 2.347 197 F HA 0.456 4.956 4.527 -0.045 0.000 0.366 197 F C -0.216 175.666 175.800 0.135 0.000 1.107 197 F CA -0.573 57.392 58.000 -0.058 0.000 1.058 197 F CB 0.670 39.631 39.000 -0.065 0.000 1.236 197 F HN 0.162 nan 8.300 nan 0.000 0.456 198 F N 1.586 121.805 119.950 0.448 0.000 2.399 198 F HA 0.237 4.736 4.527 -0.046 0.000 0.342 198 F C 0.689 176.721 175.800 0.387 0.000 1.106 198 F CA -0.374 57.873 58.000 0.413 0.000 1.196 198 F CB 0.476 39.660 39.000 0.306 0.000 1.163 198 F HN 0.358 nan 8.300 nan 0.000 0.547 199 D N 0.425 121.151 120.400 0.543 0.000 2.332 199 D HA 0.385 4.998 4.640 -0.046 0.000 0.252 199 D C 0.806 177.317 176.300 0.352 0.000 1.050 199 D CA 0.217 54.343 54.000 0.210 0.000 0.970 199 D CB 1.498 42.486 40.800 0.314 0.000 1.141 199 D HN 0.732 nan 8.370 nan 0.000 0.485 200 G N 1.690 110.679 108.800 0.315 0.000 2.283 200 G HA2 -0.312 3.620 3.960 -0.046 0.000 0.280 200 G HA3 -0.312 3.620 3.960 -0.046 0.000 0.280 200 G C 0.890 175.956 174.900 0.276 0.000 1.029 200 G CA 0.857 46.197 45.100 0.401 0.000 0.840 200 G HN 0.613 nan 8.290 nan 0.000 0.505 201 E N -0.174 120.090 120.200 0.107 0.000 2.106 201 E HA -0.087 4.235 4.350 -0.046 0.000 0.192 201 E C 0.906 177.476 176.600 -0.050 0.000 0.984 201 E CA 0.809 57.177 56.400 -0.055 0.000 0.806 201 E CB 0.052 29.519 29.700 -0.388 0.000 0.750 201 E HN 0.678 nan 8.360 nan 0.000 0.458 202 E N 0.498 120.650 120.200 -0.079 0.000 2.366 202 E HA 0.287 4.609 4.350 -0.046 0.000 0.266 202 E C -0.397 176.178 176.600 -0.041 0.000 1.051 202 E CA -0.116 56.240 56.400 -0.073 0.000 0.884 202 E CB 1.265 30.869 29.700 -0.160 0.000 1.006 202 E HN 0.192 nan 8.360 nan 0.000 0.417 203 A N 2.190 125.010 122.820 0.000 0.000 2.407 203 A HA 0.151 4.444 4.320 -0.046 0.000 0.248 203 A C 0.448 177.979 177.584 -0.088 0.000 1.082 203 A CA -0.169 51.897 52.037 0.048 0.000 0.785 203 A CB -0.008 19.044 19.000 0.086 0.000 1.020 203 A HN 0.624 nan 8.150 nan 0.000 0.489 204 F N 0.663 120.704 119.950 0.151 0.000 2.325 204 F HA 0.022 4.522 4.527 -0.045 0.000 0.299 204 F C 1.269 177.094 175.800 0.041 0.000 1.090 204 F CA 1.096 59.170 58.000 0.122 0.000 1.392 204 F CB -0.176 38.960 39.000 0.227 0.000 1.053 204 F HN 0.395 nan 8.300 nan 0.000 0.521 205 L N -2.251 119.046 121.223 0.123 0.000 2.695 205 L HA 0.276 4.588 4.340 -0.046 0.000 0.211 205 L C 0.267 177.072 176.870 -0.108 0.000 1.839 205 L CA -0.864 53.966 54.840 -0.016 0.000 2.948 205 L CB -0.356 41.712 42.059 0.014 0.000 2.799 205 L HN -0.214 nan 8.230 nan 0.000 0.731 206 H N -1.295 117.811 119.070 0.061 0.000 2.525 206 H HA 0.088 4.617 4.556 -0.045 0.000 0.340 206 H C -1.178 174.250 175.328 0.166 0.000 1.168 206 H CA -0.918 55.206 56.048 0.127 0.000 1.247 206 H CB 1.268 31.125 29.762 0.159 0.000 1.568 206 H HN 0.372 nan 8.280 nan 0.000 0.536 207 W N 2.842 124.291 121.300 0.248 0.000 2.391 207 W HA 0.090 4.725 4.660 -0.041 0.000 0.339 207 W C -0.208 176.373 176.519 0.103 0.000 1.252 207 W CA 0.735 58.172 57.345 0.152 0.000 1.304 207 W CB 0.287 29.848 29.460 0.169 0.000 1.179 207 W HN 0.475 nan 8.180 nan 0.000 0.567 208 S N 4.144 119.148 115.700 -1.161 0.000 2.596 208 S HA 0.502 4.944 4.470 -0.046 0.000 0.270 208 S C -2.325 171.290 174.600 -1.641 0.000 1.155 208 S CA -1.346 56.020 58.200 -1.389 0.000 0.827 208 S CB 2.147 65.024 63.200 -0.539 0.000 1.130 208 S HN 0.274 nan 8.310 nan 0.000 0.467 209 P HA -0.071 nan 4.420 nan 0.000 0.216 209 P C 0.829 177.872 177.300 -0.428 0.000 1.150 209 P CA 1.438 64.185 63.100 -0.588 0.000 0.837 209 P CB 0.011 31.539 31.700 -0.287 0.000 0.786 210 Q N -1.624 117.942 119.800 -0.390 0.000 2.402 210 Q HA 0.046 4.358 4.340 -0.046 0.000 0.206 210 Q C 0.432 176.225 176.000 -0.346 0.000 0.919 210 Q CA 0.642 56.271 55.803 -0.290 0.000 0.923 210 Q CB -0.253 28.385 28.738 -0.167 0.000 1.048 210 Q HN 0.152 nan 8.270 nan 0.000 0.515 211 D N 0.860 121.037 120.400 -0.372 0.000 2.460 211 D HA 0.342 4.954 4.640 -0.046 0.000 0.268 211 D C -1.139 174.971 176.300 -0.317 0.000 1.153 211 D CA -0.290 53.581 54.000 -0.215 0.000 0.929 211 D CB -0.010 40.786 40.800 -0.007 0.000 1.015 211 D HN 0.091 nan 8.370 nan 0.000 0.502 212 S N 0.992 116.318 115.700 -0.624 0.000 2.735 212 S HA 0.166 4.608 4.470 -0.046 0.000 0.276 212 S C -0.182 174.162 174.600 -0.427 0.000 0.957 212 S CA -0.899 57.117 58.200 -0.308 0.000 0.933 212 S CB -0.206 62.958 63.200 -0.059 0.000 1.182 212 S HN 0.421 nan 8.310 nan 0.000 0.459 213 L N 0.276 121.403 121.223 -0.159 0.000 3.737 213 L HA -0.281 4.031 4.340 -0.046 0.000 0.418 213 L C 0.889 177.654 176.870 -0.176 0.000 1.216 213 L CA 0.723 55.472 54.840 -0.151 0.000 0.915 213 L CB -2.344 39.622 42.059 -0.154 0.000 1.834 213 L HN 0.828 nan 8.230 nan 0.000 0.943 214 Y N 0.340 120.577 120.300 -0.104 0.000 2.145 214 Y HA -0.166 4.356 4.550 -0.045 0.000 0.286 214 Y C 2.448 178.329 175.900 -0.031 0.000 1.145 214 Y CA 2.057 60.046 58.100 -0.185 0.000 1.148 214 Y CB -0.395 37.684 38.460 -0.636 0.000 0.981 214 Y HN 0.378 nan 8.280 nan 0.000 0.507 215 G N -0.846 108.138 108.800 0.307 0.000 2.402 215 G HA2 -0.238 3.694 3.960 -0.046 0.000 0.216 215 G HA3 -0.238 3.694 3.960 -0.046 0.000 0.216 215 G C 1.823 176.884 174.900 0.269 0.000 1.162 215 G CA 1.194 46.571 45.100 0.462 0.000 0.777 215 G HN 0.474 nan 8.290 nan 0.000 0.539 216 S N 0.473 116.145 115.700 -0.045 0.000 2.387 216 S HA 0.010 4.453 4.470 -0.046 0.000 0.226 216 S C 2.221 176.681 174.600 -0.234 0.000 1.026 216 S CA 0.794 58.829 58.200 -0.276 0.000 0.972 216 S CB -0.257 62.501 63.200 -0.737 0.000 0.814 216 S HN 0.390 nan 8.310 nan 0.000 0.477 217 R N 0.217 120.579 120.500 -0.230 0.000 2.075 217 R HA -0.068 4.244 4.340 -0.046 0.000 0.232 217 R C 2.476 178.603 176.300 -0.288 0.000 1.126 217 R CA 1.621 57.556 56.100 -0.275 0.000 0.963 217 R CB -0.545 29.618 30.300 -0.229 0.000 0.858 217 R HN 0.670 nan 8.270 nan 0.000 0.435 218 H N 0.611 119.440 119.070 -0.402 0.000 2.299 218 H HA -0.102 4.426 4.556 -0.046 0.000 0.302 218 H C 1.877 176.992 175.328 -0.355 0.000 1.078 218 H CA 1.528 57.247 56.048 -0.548 0.000 1.323 218 H CB -0.114 28.870 29.762 -1.298 0.000 1.381 218 H HN 0.052 nan 8.280 nan 0.000 0.498 219 L N 0.459 121.571 121.223 -0.186 0.000 2.093 219 L HA 0.029 4.342 4.340 -0.046 0.000 0.208 219 L C 2.451 179.225 176.870 -0.159 0.000 1.085 219 L CA 1.849 56.661 54.840 -0.046 0.000 0.755 219 L CB -1.271 41.021 42.059 0.388 0.000 0.904 219 L HN 0.440 nan 8.230 nan 0.000 0.435 220 A N -0.546 122.020 122.820 -0.423 0.000 1.902 220 A HA -0.126 4.166 4.320 -0.046 0.000 0.217 220 A C 2.446 179.759 177.584 -0.451 0.000 1.181 220 A CA 1.831 53.383 52.037 -0.807 0.000 0.623 220 A CB -1.109 17.060 19.000 -1.386 0.000 0.818 220 A HN 0.542 nan 8.150 nan 0.000 0.443 221 A N -0.392 122.182 122.820 -0.409 0.000 1.930 221 A HA -0.138 4.154 4.320 -0.046 0.000 0.217 221 A C 2.135 179.550 177.584 -0.282 0.000 1.175 221 A CA 1.935 53.782 52.037 -0.317 0.000 0.627 221 A CB -0.410 18.406 19.000 -0.306 0.000 0.815 221 A HN 0.562 nan 8.150 nan 0.000 0.443 222 K N -0.805 119.382 120.400 -0.355 0.000 2.057 222 K HA -0.056 4.236 4.320 -0.046 0.000 0.206 222 K C 2.045 178.553 176.600 -0.154 0.000 1.050 222 K CA 1.574 57.695 56.287 -0.276 0.000 0.935 222 K CB -0.239 32.044 32.500 -0.361 0.000 0.715 222 K HN 0.484 nan 8.250 nan 0.000 0.439 223 M N 0.118 119.643 119.600 -0.126 0.000 2.229 223 M HA -0.079 4.373 4.480 -0.046 0.000 0.264 223 M C 2.222 178.464 176.300 -0.097 0.000 1.063 223 M CA 1.385 56.645 55.300 -0.066 0.000 1.114 223 M CB -0.111 32.501 32.600 0.019 0.000 1.387 223 M HN 0.248 nan 8.290 nan 0.000 0.420 224 A N 0.029 122.765 122.820 -0.140 0.000 2.067 224 A HA -0.089 4.203 4.320 -0.046 0.000 0.219 224 A C 2.037 179.545 177.584 -0.127 0.000 1.158 224 A CA 1.748 53.691 52.037 -0.157 0.000 0.661 224 A CB -0.550 18.350 19.000 -0.166 0.000 0.801 224 A HN 0.556 nan 8.150 nan 0.000 0.452 225 S N -1.665 113.971 115.700 -0.105 0.000 2.575 225 S HA 0.238 4.680 4.470 -0.046 0.000 0.237 225 S C 0.090 174.666 174.600 -0.040 0.000 0.975 225 S CA -0.094 58.064 58.200 -0.071 0.000 0.960 225 S CB -0.119 63.036 63.200 -0.076 0.000 0.822 225 S HN 0.156 nan 8.310 nan 0.000 0.472 226 T N 4.782 119.317 114.554 -0.033 0.000 2.772 226 T HA 0.481 4.803 4.350 -0.046 0.000 0.288 226 T C -2.935 171.797 174.700 0.053 0.000 0.994 226 T CA -1.475 60.631 62.100 0.009 0.000 0.951 226 T CB 1.465 70.337 68.868 0.007 0.000 0.933 226 T HN 0.067 nan 8.240 nan 0.000 0.447 227 P HA 0.232 nan 4.420 nan 0.000 0.266 227 P C -0.780 176.641 177.300 0.202 0.000 1.195 227 P CA 0.037 63.209 63.100 0.119 0.000 0.768 227 P CB 0.363 32.116 31.700 0.088 0.000 0.838 228 H N 2.496 121.644 119.070 0.130 0.000 3.029 228 H HA 0.392 4.921 4.556 -0.046 0.000 0.358 228 H C -2.746 172.731 175.328 0.248 0.000 1.129 228 H CA -1.941 54.199 56.048 0.152 0.000 1.230 228 H CB 1.563 31.424 29.762 0.165 0.000 1.827 228 H HN 0.207 nan 8.280 nan 0.000 0.530 229 P HA 0.171 nan 4.420 nan 0.000 0.274 229 P C -2.600 174.574 177.300 -0.210 0.000 1.260 229 P CA -1.540 61.093 63.100 -0.777 0.000 0.793 229 P CB -0.223 31.114 31.700 -0.605 0.000 1.048 230 P HA -0.005 nan 4.420 nan 0.000 0.261 230 P C 1.026 178.316 177.300 -0.017 0.000 1.173 230 P CA 1.900 64.992 63.100 -0.014 0.000 0.760 230 P CB -0.476 31.221 31.700 -0.006 0.000 0.783 231 G N 1.883 110.691 108.800 0.014 0.000 2.195 231 G HA2 -0.188 3.745 3.960 -0.046 0.000 0.246 231 G HA3 -0.188 3.745 3.960 -0.046 0.000 0.246 231 G C 0.471 175.392 174.900 0.034 0.000 0.984 231 G CA -0.052 45.058 45.100 0.018 0.000 0.633 231 G HN 0.844 nan 8.290 nan 0.000 0.525 232 A N 0.018 122.868 122.820 0.050 0.000 2.483 232 A HA 0.649 4.941 4.320 -0.046 0.000 0.238 232 A C 1.370 179.006 177.584 0.086 0.000 1.070 232 A CA 1.072 53.163 52.037 0.090 0.000 0.770 232 A CB 0.190 19.285 19.000 0.157 0.000 1.008 232 A HN 0.514 nan 8.150 nan 0.000 0.497 233 R N 1.602 122.154 120.500 0.086 0.000 2.140 233 R HA 0.095 4.407 4.340 -0.046 0.000 0.213 233 R C 1.231 177.576 176.300 0.075 0.000 1.059 233 R CA 1.033 57.174 56.100 0.068 0.000 1.000 233 R CB 0.303 30.637 30.300 0.056 0.000 0.910 233 R HN 0.767 nan 8.270 nan 0.000 0.455 234 G N 0.745 109.604 108.800 0.098 0.000 4.596 234 G HA2 0.045 3.978 3.960 -0.046 0.000 0.276 234 G HA3 0.045 3.978 3.960 -0.046 0.000 0.276 234 G C -0.241 174.751 174.900 0.154 0.000 1.013 234 G CA -0.200 44.957 45.100 0.096 0.000 0.778 234 G HN 0.217 nan 8.290 nan 0.000 0.389 235 T N -1.047 113.637 114.554 0.217 0.000 2.887 235 T HA 0.738 5.061 4.350 -0.046 0.000 0.288 235 T C 0.065 174.935 174.700 0.284 0.000 1.021 235 T CA -0.235 62.092 62.100 0.378 0.000 1.000 235 T CB 2.148 71.229 68.868 0.355 0.000 1.034 235 T HN 0.460 nan 8.240 nan 0.000 0.467 236 S N 1.392 117.138 115.700 0.077 0.000 2.766 236 S HA 0.356 4.798 4.470 -0.046 0.000 0.307 236 S C 1.080 175.724 174.600 0.073 0.000 1.121 236 S CA -0.963 57.212 58.200 -0.042 0.000 0.980 236 S CB 1.398 64.412 63.200 -0.310 0.000 1.159 236 S HN 0.755 nan 8.310 nan 0.000 0.546 237 Q N -0.215 119.609 119.800 0.040 0.000 2.181 237 Q HA -0.033 4.279 4.340 -0.046 0.000 0.205 237 Q C 1.840 177.835 176.000 -0.007 0.000 0.980 237 Q CA 1.437 57.214 55.803 -0.043 0.000 0.862 237 Q CB -0.614 28.053 28.738 -0.118 0.000 0.905 237 Q HN 0.629 nan 8.270 nan 0.000 0.429 238 L N -0.526 120.659 121.223 -0.063 0.000 2.083 238 L HA -0.202 4.111 4.340 -0.046 0.000 0.209 238 L C 1.969 178.882 176.870 0.072 0.000 1.083 238 L CA 1.394 56.229 54.840 -0.007 0.000 0.752 238 L CB -0.620 41.401 42.059 -0.064 0.000 0.899 238 L HN 0.404 nan 8.230 nan 0.000 0.433 239 H N -0.884 118.246 119.070 0.100 0.000 2.456 239 H HA -0.092 4.436 4.556 -0.046 0.000 0.296 239 H C 2.211 177.652 175.328 0.188 0.000 1.079 239 H CA 0.559 56.634 56.048 0.044 0.000 1.322 239 H CB -0.031 29.681 29.762 -0.084 0.000 1.388 239 H HN 0.388 nan 8.280 nan 0.000 0.538 240 G N 0.313 109.393 108.800 0.468 0.000 2.650 240 G HA2 -0.069 3.864 3.960 -0.046 0.000 0.214 240 G HA3 -0.069 3.864 3.960 -0.046 0.000 0.214 240 G C 0.547 175.632 174.900 0.308 0.000 1.136 240 G CA -0.151 45.287 45.100 0.564 0.000 0.789 240 G HN 0.204 nan 8.290 nan 0.000 0.536 241 M N 1.464 121.181 119.600 0.195 0.000 2.193 241 M HA 0.188 4.641 4.480 -0.046 0.000 0.342 241 M C 0.419 176.778 176.300 0.099 0.000 1.413 241 M CA -0.316 55.049 55.300 0.108 0.000 1.191 241 M CB 1.209 33.847 32.600 0.063 0.000 1.633 241 M HN -0.085 nan 8.290 nan 0.000 0.458 242 D N 2.062 122.506 120.400 0.073 0.000 2.097 242 D HA 0.011 4.623 4.640 -0.046 0.000 0.195 242 D C -0.225 176.086 176.300 0.018 0.000 0.989 242 D CA 1.400 55.441 54.000 0.069 0.000 0.827 242 D CB 0.345 41.168 40.800 0.039 0.000 0.966 242 D HN 0.377 nan 8.370 nan 0.000 0.456 243 L N -0.741 120.426 121.223 -0.094 0.000 2.592 243 L HA 0.365 4.677 4.340 -0.046 0.000 0.258 243 L C -2.240 174.537 176.870 -0.155 0.000 0.926 243 L CA -0.869 53.900 54.840 -0.119 0.000 0.885 243 L CB 1.642 43.537 42.059 -0.273 0.000 1.380 243 L HN -0.160 nan 8.230 nan 0.000 0.415 244 L N 5.606 126.762 121.223 -0.112 0.000 2.276 244 L HA 0.693 5.006 4.340 -0.046 0.000 0.286 244 L C -1.211 175.593 176.870 -0.110 0.000 1.024 244 L CA -0.232 54.518 54.840 -0.150 0.000 0.826 244 L CB 1.503 43.452 42.059 -0.184 0.000 1.211 244 L HN 0.394 nan 8.230 nan 0.000 0.422 245 V N 6.633 126.465 119.914 -0.136 0.000 2.318 245 V HA 0.314 4.406 4.120 -0.046 0.000 0.271 245 V C -0.202 175.846 176.094 -0.076 0.000 1.030 245 V CA -0.484 61.745 62.300 -0.119 0.000 0.844 245 V CB 1.086 32.789 31.823 -0.199 0.000 1.015 245 V HN 0.631 nan 8.190 nan 0.000 0.460 246 L N 7.271 128.493 121.223 -0.001 0.000 2.265 246 L HA 0.596 4.908 4.340 -0.046 0.000 0.289 246 L C -0.620 176.332 176.870 0.136 0.000 1.033 246 L CA -0.035 54.841 54.840 0.060 0.000 0.814 246 L CB 1.103 43.185 42.059 0.039 0.000 1.203 246 L HN 0.423 nan 8.230 nan 0.000 0.423 247 L N 5.326 126.600 121.223 0.085 0.000 2.292 247 L HA 0.576 4.889 4.340 -0.046 0.000 0.284 247 L C -0.321 176.645 176.870 0.160 0.000 1.065 247 L CA 0.204 55.099 54.840 0.091 0.000 0.806 247 L CB 1.065 43.140 42.059 0.026 0.000 1.175 247 L HN 0.558 nan 8.230 nan 0.000 0.431 248 D N 3.078 123.591 120.400 0.189 0.000 2.977 248 D HA 0.403 5.015 4.640 -0.046 0.000 0.220 248 D C -0.126 176.252 176.300 0.130 0.000 1.267 248 D CA -0.420 53.699 54.000 0.198 0.000 0.884 248 D CB 1.534 42.507 40.800 0.289 0.000 1.667 248 D HN 0.429 nan 8.370 nan 0.000 0.536 249 L N 2.523 123.812 121.223 0.111 0.000 3.634 249 L HA -0.233 4.080 4.340 -0.046 0.000 0.423 249 L C -0.252 176.660 176.870 0.071 0.000 1.253 249 L CA 0.565 55.445 54.840 0.067 0.000 0.885 249 L CB -1.716 40.303 42.059 -0.068 0.000 1.789 249 L HN 0.447 nan 8.230 nan 0.000 0.904 250 I N -0.392 120.233 120.570 0.093 0.000 2.437 250 I HA 0.573 4.716 4.170 -0.046 0.000 0.298 250 I C 1.272 177.421 176.117 0.054 0.000 0.984 250 I CA 0.688 62.047 61.300 0.099 0.000 1.214 250 I CB 1.628 39.713 38.000 0.142 0.000 1.365 250 I HN 0.297 nan 8.210 nan 0.000 0.469 251 G N 3.709 112.534 108.800 0.041 0.000 2.551 251 G HA2 -0.056 3.877 3.960 -0.046 0.000 0.186 251 G HA3 -0.056 3.877 3.960 -0.046 0.000 0.186 251 G C 0.112 175.047 174.900 0.059 0.000 1.002 251 G CA -0.028 45.102 45.100 0.050 0.000 0.723 251 G HN 0.853 nan 8.290 nan 0.000 0.481 252 A N 0.666 123.507 122.820 0.035 0.000 2.257 252 A HA 0.843 5.136 4.320 -0.046 0.000 0.289 252 A C -2.224 175.370 177.584 0.017 0.000 1.095 252 A CA -1.074 50.987 52.037 0.040 0.000 0.836 252 A CB 0.325 19.351 19.000 0.042 0.000 1.111 252 A HN 0.119 nan 8.150 nan 0.000 0.497 253 P HA 0.173 nan 4.420 nan 0.000 0.274 253 P C -0.657 176.653 177.300 0.016 0.000 1.231 253 P CA -0.150 62.971 63.100 0.036 0.000 0.790 253 P CB 0.222 31.949 31.700 0.045 0.000 0.951 254 N N -1.500 117.233 118.700 0.054 0.000 2.714 254 N HA -0.118 4.594 4.740 -0.046 0.000 0.252 254 N C -2.020 173.478 175.510 -0.020 0.000 1.014 254 N CA 0.441 53.528 53.050 0.060 0.000 0.735 254 N CB -1.761 36.741 38.487 0.026 0.000 0.924 254 N HN 0.439 nan 8.380 nan 0.000 0.540 255 P HA 0.127 nan 4.420 nan 0.000 0.271 255 P C -0.140 176.964 177.300 -0.327 0.000 1.218 255 P CA 0.275 63.164 63.100 -0.351 0.000 0.780 255 P CB 0.813 32.140 31.700 -0.621 0.000 0.901 256 T N -0.299 114.028 114.554 -0.379 0.000 2.847 256 T HA 0.534 4.856 4.350 -0.046 0.000 0.291 256 T C -0.562 174.018 174.700 -0.199 0.000 0.998 256 T CA -0.605 61.400 62.100 -0.159 0.000 0.967 256 T CB -0.069 68.789 68.868 -0.016 0.000 0.954 256 T HN 0.058 nan 8.240 nan 0.000 0.441 257 F N 5.018 125.008 119.950 0.067 0.000 2.391 257 F HA 0.466 4.966 4.527 -0.045 0.000 0.359 257 F C -1.950 173.901 175.800 0.085 0.000 1.122 257 F CA -2.379 55.666 58.000 0.075 0.000 1.120 257 F CB 1.311 40.345 39.000 0.058 0.000 1.142 257 F HN 0.374 nan 8.300 nan 0.000 0.483 258 P HA 0.073 nan 4.420 nan 0.000 0.278 258 P C -0.984 175.683 177.300 -1.055 0.000 1.258 258 P CA -0.707 61.703 63.100 -1.150 0.000 0.811 258 P CB 0.877 31.529 31.700 -1.746 0.000 1.063 259 N N 0.795 118.699 118.700 -1.326 0.000 2.602 259 N HA 0.154 4.866 4.740 -0.046 0.000 0.238 259 N C 0.422 175.474 175.510 -0.763 0.000 1.084 259 N CA -0.344 51.893 53.050 -1.355 0.000 0.952 259 N CB -0.308 37.264 38.487 -1.526 0.000 1.244 259 N HN 0.194 nan 8.380 nan 0.000 0.512 260 F N 2.000 121.614 119.950 -0.559 0.000 2.206 260 F HA 0.088 4.593 4.527 -0.037 0.000 0.298 260 F C 0.129 175.437 175.800 -0.820 0.000 1.090 260 F CA 0.703 58.226 58.000 -0.794 0.000 1.323 260 F CB 0.145 38.334 39.000 -1.353 0.000 1.028 260 F HN 0.306 nan 8.300 nan 0.000 0.492 261 F N -0.258 119.803 119.950 0.185 0.000 2.529 261 F HA 0.360 4.864 4.527 -0.039 0.000 0.320 261 F C -1.650 174.209 175.800 0.098 0.000 1.118 261 F CA -3.064 55.024 58.000 0.146 0.000 0.915 261 F CB 0.793 39.895 39.000 0.171 0.000 1.161 261 F HN -0.363 nan 8.300 nan 0.000 0.445 262 P HA -0.154 nan 4.420 nan 0.000 0.220 262 P C 0.720 178.122 177.300 0.170 0.000 1.148 262 P CA 1.390 64.584 63.100 0.155 0.000 0.803 262 P CB 0.108 31.875 31.700 0.112 0.000 0.782 263 N N 0.070 118.895 118.700 0.208 0.000 2.461 263 N HA -0.050 4.663 4.740 -0.046 0.000 0.188 263 N C 0.854 176.512 175.510 0.247 0.000 1.134 263 N CA 0.734 53.891 53.050 0.177 0.000 0.878 263 N CB -0.859 37.707 38.487 0.131 0.000 0.972 263 N HN 0.157 nan 8.380 nan 0.000 0.456 264 S N -3.078 112.812 115.700 0.317 0.000 2.780 264 S HA 0.525 4.968 4.470 -0.046 0.000 0.248 264 S C 1.523 176.352 174.600 0.381 0.000 1.036 264 S CA -0.093 58.364 58.200 0.429 0.000 1.061 264 S CB 0.076 63.552 63.200 0.460 0.000 1.037 264 S HN 0.314 nan 8.310 nan 0.000 0.584 265 A N 3.862 126.832 122.820 0.249 0.000 1.948 265 A HA -0.189 4.103 4.320 -0.046 0.000 0.220 265 A C 2.330 180.023 177.584 0.183 0.000 1.177 265 A CA 1.737 53.889 52.037 0.192 0.000 0.636 265 A CB -0.805 18.249 19.000 0.090 0.000 0.815 265 A HN 0.763 nan 8.150 nan 0.000 0.449 266 R N -1.876 118.648 120.500 0.040 0.000 2.148 266 R HA -0.143 4.170 4.340 -0.046 0.000 0.227 266 R C 1.819 178.037 176.300 -0.138 0.000 1.103 266 R CA 1.421 57.444 56.100 -0.129 0.000 0.983 266 R CB -0.558 29.540 30.300 -0.336 0.000 0.874 266 R HN 0.663 nan 8.270 nan 0.000 0.451 267 W N 0.152 121.620 121.300 0.278 0.000 2.523 267 W HA 0.094 4.726 4.660 -0.046 0.000 0.278 267 W C 1.927 178.620 176.519 0.290 0.000 1.236 267 W CA -0.325 57.244 57.345 0.373 0.000 1.306 267 W CB -0.229 29.510 29.460 0.464 0.000 1.101 267 W HN -0.018 nan 8.180 nan 0.000 0.577 268 F N 1.896 122.017 119.950 0.285 0.000 2.134 268 F HA -0.196 4.303 4.527 -0.047 0.000 0.299 268 F C 2.044 177.895 175.800 0.084 0.000 1.097 268 F CA 1.965 60.041 58.000 0.126 0.000 1.264 268 F CB -0.277 38.803 39.000 0.134 0.000 1.001 268 F HN -0.142 nan 8.300 nan 0.000 0.479 269 E N -0.314 120.065 120.200 0.298 0.000 2.153 269 E HA -0.198 4.124 4.350 -0.046 0.000 0.194 269 E C 2.225 178.863 176.600 0.062 0.000 0.988 269 E CA 0.650 57.148 56.400 0.164 0.000 0.811 269 E CB -0.074 29.701 29.700 0.124 0.000 0.746 269 E HN 0.230 nan 8.360 nan 0.000 0.466 270 R N 0.545 121.117 120.500 0.120 0.000 2.075 270 R HA -0.070 4.242 4.340 -0.046 0.000 0.232 270 R C 2.402 178.759 176.300 0.095 0.000 1.126 270 R CA 0.846 57.044 56.100 0.162 0.000 0.963 270 R CB -0.813 29.713 30.300 0.376 0.000 0.858 270 R HN 0.259 nan 8.270 nan 0.000 0.435 271 L N 1.030 122.222 121.223 -0.051 0.000 2.042 271 L HA -0.237 4.076 4.340 -0.046 0.000 0.210 271 L C 2.610 179.230 176.870 -0.418 0.000 1.076 271 L CA 1.501 56.069 54.840 -0.453 0.000 0.749 271 L CB -0.464 40.823 42.059 -1.287 0.000 0.893 271 L HN 0.248 nan 8.230 nan 0.000 0.432 272 Q N -0.429 119.176 119.800 -0.325 0.000 2.084 272 Q HA -0.216 4.097 4.340 -0.046 0.000 0.202 272 Q C 2.437 178.474 176.000 0.061 0.000 0.978 272 Q CA 1.654 57.430 55.803 -0.045 0.000 0.844 272 Q CB -0.295 28.468 28.738 0.042 0.000 0.898 272 Q HN 0.590 nan 8.270 nan 0.000 0.426 273 A N 0.811 123.654 122.820 0.039 0.000 1.930 273 A HA -0.145 4.148 4.320 -0.046 0.000 0.217 273 A C 2.030 179.681 177.584 0.111 0.000 1.175 273 A CA 0.993 53.072 52.037 0.069 0.000 0.627 273 A CB -0.521 18.501 19.000 0.036 0.000 0.815 273 A HN 0.277 nan 8.150 nan 0.000 0.443 274 I N -0.634 119.986 120.570 0.083 0.000 2.202 274 I HA -0.251 3.892 4.170 -0.046 0.000 0.242 274 I C 2.585 178.768 176.117 0.110 0.000 1.091 274 I CA 1.779 63.135 61.300 0.092 0.000 1.368 274 I CB -0.323 37.731 38.000 0.090 0.000 1.058 274 I HN 0.555 nan 8.210 nan 0.000 0.410 275 E N 0.538 120.809 120.200 0.119 0.000 2.085 275 E HA -0.347 3.975 4.350 -0.046 0.000 0.194 275 E C 2.162 178.857 176.600 0.160 0.000 0.994 275 E CA 1.802 58.294 56.400 0.154 0.000 0.801 275 E CB -0.156 29.712 29.700 0.280 0.000 0.743 275 E HN 0.562 nan 8.360 nan 0.000 0.453 276 H N -0.147 118.986 119.070 0.105 0.000 2.321 276 H HA -0.130 4.397 4.556 -0.048 0.000 0.300 276 H C 2.080 177.486 175.328 0.130 0.000 1.087 276 H CA 2.088 58.204 56.048 0.113 0.000 1.319 276 H CB 0.081 29.890 29.762 0.079 0.000 1.379 276 H HN 0.145 nan 8.280 nan 0.000 0.501 277 E N 0.301 120.646 120.200 0.242 0.000 2.072 277 E HA -0.094 4.229 4.350 -0.046 0.000 0.191 277 E C 2.265 178.910 176.600 0.074 0.000 0.985 277 E CA 1.089 57.585 56.400 0.160 0.000 0.801 277 E CB -0.294 29.486 29.700 0.135 0.000 0.750 277 E HN 0.575 nan 8.360 nan 0.000 0.452 278 L N 0.277 121.537 121.223 0.062 0.000 2.083 278 L HA -0.213 4.100 4.340 -0.046 0.000 0.209 278 L C 2.743 179.601 176.870 -0.021 0.000 1.083 278 L CA 1.633 56.484 54.840 0.018 0.000 0.752 278 L CB -0.728 41.340 42.059 0.016 0.000 0.899 278 L HN 0.394 nan 8.230 nan 0.000 0.433 279 H N 0.554 119.561 119.070 -0.105 0.000 2.293 279 H HA -0.167 4.363 4.556 -0.042 0.000 0.300 279 H C 1.976 177.255 175.328 -0.083 0.000 1.082 279 H CA 1.674 57.657 56.048 -0.109 0.000 1.308 279 H CB 0.298 30.011 29.762 -0.081 0.000 1.375 279 H HN 0.288 nan 8.280 nan 0.000 0.495 280 E N 0.806 120.978 120.200 -0.048 0.000 2.204 280 E HA -0.102 4.220 4.350 -0.046 0.000 0.195 280 E C 2.450 179.005 176.600 -0.076 0.000 0.990 280 E CA 0.403 56.766 56.400 -0.062 0.000 0.821 280 E CB -0.124 29.576 29.700 0.001 0.000 0.750 280 E HN 0.543 nan 8.360 nan 0.000 0.477 281 L N -0.245 120.943 121.223 -0.057 0.000 2.599 281 L HA 0.089 4.401 4.340 -0.046 0.000 0.230 281 L C 1.193 178.022 176.870 -0.069 0.000 1.141 281 L CA 0.391 55.206 54.840 -0.042 0.000 0.877 281 L CB -0.265 41.785 42.059 -0.014 0.000 1.009 281 L HN 0.174 nan 8.230 nan 0.000 0.447 282 G N 0.479 109.201 108.800 -0.131 0.000 2.176 282 G HA2 -0.283 3.649 3.960 -0.046 0.000 0.252 282 G HA3 -0.283 3.649 3.960 -0.046 0.000 0.252 282 G C 0.564 175.413 174.900 -0.085 0.000 1.024 282 G CA 0.203 45.223 45.100 -0.133 0.000 0.755 282 G HN 0.376 nan 8.290 nan 0.000 0.507 283 L N -0.975 120.202 121.223 -0.075 0.000 2.607 283 L HA 0.424 4.737 4.340 -0.046 0.000 0.228 283 L C 1.250 178.102 176.870 -0.030 0.000 1.123 283 L CA 0.066 54.884 54.840 -0.036 0.000 0.890 283 L CB 0.016 42.065 42.059 -0.016 0.000 1.103 283 L HN 0.218 nan 8.230 nan 0.000 0.468 284 L N -0.248 120.940 121.223 -0.058 0.000 2.313 284 L HA 0.496 4.809 4.340 -0.046 0.000 0.268 284 L C -0.330 176.556 176.870 0.027 0.000 1.010 284 L CA -0.833 53.986 54.840 -0.034 0.000 0.814 284 L CB 1.725 43.675 42.059 -0.182 0.000 1.304 284 L HN -0.191 nan 8.230 nan 0.000 0.441 285 K N 0.557 121.008 120.400 0.085 0.000 2.270 285 K HA 0.282 4.575 4.320 -0.046 0.000 0.255 285 K C -0.988 175.705 176.600 0.156 0.000 0.936 285 K CA -0.273 56.072 56.287 0.097 0.000 0.809 285 K CB 0.963 33.509 32.500 0.077 0.000 1.131 285 K HN 0.476 nan 8.250 nan 0.000 0.427 286 D N 2.617 123.093 120.400 0.127 0.000 2.735 286 D HA -0.253 4.359 4.640 -0.046 0.000 0.235 286 D C -1.143 175.270 176.300 0.189 0.000 1.175 286 D CA 1.107 55.182 54.000 0.127 0.000 0.683 286 D CB -0.992 39.871 40.800 0.105 0.000 1.008 286 D HN 0.599 nan 8.370 nan 0.000 0.416 287 H N -0.643 118.479 119.070 0.086 0.000 2.806 287 H HA 0.548 5.078 4.556 -0.043 0.000 0.367 287 H C -0.796 174.598 175.328 0.111 0.000 1.136 287 H CA -0.203 55.894 56.048 0.081 0.000 1.178 287 H CB 1.819 31.650 29.762 0.115 0.000 1.718 287 H HN 0.137 nan 8.280 nan 0.000 0.540 288 S N 4.020 119.444 115.700 -0.460 0.000 2.599 288 S HA 0.337 4.780 4.470 -0.046 0.000 0.287 288 S C 0.970 175.201 174.600 -0.615 0.000 1.105 288 S CA -0.936 57.082 58.200 -0.303 0.000 0.899 288 S CB 1.617 64.724 63.200 -0.155 0.000 1.100 288 S HN 0.584 nan 8.310 nan 0.000 0.482 289 L N 0.743 121.645 121.223 -0.535 0.000 2.093 289 L HA -0.006 4.306 4.340 -0.046 0.000 0.208 289 L C 2.554 179.278 176.870 -0.242 0.000 1.085 289 L CA 1.026 55.617 54.840 -0.415 0.000 0.755 289 L CB -0.468 41.393 42.059 -0.331 0.000 0.904 289 L HN 0.718 nan 8.230 nan 0.000 0.435 290 E N 0.488 120.574 120.200 -0.189 0.000 2.118 290 E HA -0.148 4.174 4.350 -0.046 0.000 0.195 290 E C 1.758 178.267 176.600 -0.152 0.000 0.992 290 E CA 1.338 57.660 56.400 -0.130 0.000 0.804 290 E CB -0.187 29.455 29.700 -0.097 0.000 0.741 290 E HN 0.453 nan 8.360 nan 0.000 0.458 291 G N 1.933 110.599 108.800 -0.222 0.000 3.702 291 G HA2 0.055 3.987 3.960 -0.046 0.000 0.288 291 G HA3 0.055 3.987 3.960 -0.046 0.000 0.288 291 G C 0.376 175.075 174.900 -0.335 0.000 1.193 291 G CA -0.538 44.433 45.100 -0.215 0.000 0.952 291 G HN 0.080 nan 8.290 nan 0.000 0.544 292 R N -1.274 119.030 120.500 -0.327 0.000 2.738 292 R HA 0.157 4.469 4.340 -0.046 0.000 0.268 292 R C 0.124 176.327 176.300 -0.160 0.000 1.062 292 R CA -0.186 55.703 56.100 -0.351 0.000 1.158 292 R CB 0.500 30.732 30.300 -0.113 0.000 1.046 292 R HN 0.107 nan 8.270 nan 0.000 0.493 293 Y N 0.063 120.408 120.300 0.075 0.000 2.314 293 Y HA 0.147 4.668 4.550 -0.048 0.000 0.294 293 Y C 0.463 176.252 175.900 -0.185 0.000 1.119 293 Y CA 0.017 58.063 58.100 -0.091 0.000 1.179 293 Y CB 0.007 38.378 38.460 -0.149 0.000 1.025 293 Y HN 0.348 nan 8.280 nan 0.000 0.541 294 F N 2.140 122.311 119.950 0.367 0.000 2.309 294 F HA 0.363 4.863 4.527 -0.046 0.000 0.366 294 F C 0.149 176.152 175.800 0.339 0.000 1.104 294 F CA -1.139 57.020 58.000 0.264 0.000 1.179 294 F CB 0.175 39.076 39.000 -0.164 0.000 1.437 294 F HN -0.086 nan 8.300 nan 0.000 0.528 295 Q N 1.251 121.405 119.800 0.589 0.000 2.215 295 Q HA 0.344 4.657 4.340 -0.046 0.000 0.256 295 Q C -0.539 175.792 176.000 0.552 0.000 0.972 295 Q CA -1.245 54.838 55.803 0.466 0.000 0.889 295 Q CB 1.254 30.162 28.738 0.283 0.000 1.281 295 Q HN 0.380 nan 8.270 nan 0.000 0.456 296 N N 2.202 121.115 118.700 0.354 0.000 2.406 296 N HA 0.198 4.910 4.740 -0.046 0.000 0.269 296 N C -1.271 174.404 175.510 0.275 0.000 1.210 296 N CA 0.135 53.342 53.050 0.262 0.000 0.966 296 N CB -0.321 38.264 38.487 0.163 0.000 1.293 296 N HN 0.486 nan 8.380 nan 0.000 0.491 297 Y N -1.144 119.121 120.300 -0.059 0.000 2.458 297 Y HA 0.373 4.906 4.550 -0.028 0.000 0.330 297 Y C -1.016 174.748 175.900 -0.226 0.000 1.292 297 Y CA -1.422 56.611 58.100 -0.111 0.000 1.262 297 Y CB -0.056 38.363 38.460 -0.068 0.000 1.324 297 Y HN 0.324 nan 8.280 nan 0.000 0.468 298 S N 2.834 118.372 115.700 -0.270 0.000 2.738 298 S HA 0.779 5.221 4.470 -0.046 0.000 0.284 298 S C -1.470 172.923 174.600 -0.346 0.000 1.146 298 S CA -0.543 57.411 58.200 -0.409 0.000 0.997 298 S CB 2.178 65.245 63.200 -0.221 0.000 1.081 298 S HN 1.241 nan 8.310 nan 0.000 0.553 299 Y N -0.572 119.453 120.300 -0.459 0.000 2.298 299 Y HA 0.536 5.058 4.550 -0.046 0.000 0.322 299 Y C 0.530 176.362 175.900 -0.114 0.000 1.138 299 Y CA -0.536 57.388 58.100 -0.293 0.000 1.127 299 Y CB 1.002 39.183 38.460 -0.465 0.000 1.178 299 Y HN 0.798 nan 8.280 nan 0.000 0.428 300 G N 2.975 111.701 108.800 -0.123 0.000 2.623 300 G HA2 0.161 4.094 3.960 -0.046 0.000 0.214 300 G HA3 0.161 4.094 3.960 -0.046 0.000 0.214 300 G C 0.735 175.662 174.900 0.045 0.000 1.138 300 G CA 0.381 45.468 45.100 -0.022 0.000 0.794 300 G HN 0.911 nan 8.290 nan 0.000 0.535 301 G N -0.625 108.140 108.800 -0.058 0.000 2.653 301 G HA2 0.401 4.334 3.960 -0.046 0.000 0.265 301 G HA3 0.401 4.334 3.960 -0.046 0.000 0.265 301 G C -0.714 174.414 174.900 0.379 0.000 1.237 301 G CA -0.282 44.884 45.100 0.110 0.000 0.946 301 G HN 0.146 nan 8.290 nan 0.000 0.522 302 V N 0.484 120.547 119.914 0.248 0.000 2.472 302 V HA 0.395 4.487 4.120 -0.046 0.000 0.290 302 V C 0.084 176.273 176.094 0.158 0.000 1.037 302 V CA -0.408 62.016 62.300 0.206 0.000 0.908 302 V CB 1.448 33.338 31.823 0.113 0.000 0.985 302 V HN 0.478 nan 8.190 nan 0.000 0.454 303 I N 3.954 124.605 120.570 0.134 0.000 2.378 303 I HA 0.322 4.464 4.170 -0.046 0.000 0.291 303 I C -0.162 176.046 176.117 0.151 0.000 0.992 303 I CA -0.727 60.636 61.300 0.104 0.000 1.154 303 I CB 1.777 39.809 38.000 0.054 0.000 1.315 303 I HN 0.498 nan 8.210 nan 0.000 0.448 304 Q N 5.386 125.194 119.800 0.013 0.000 2.281 304 Q HA 0.549 4.861 4.340 -0.046 0.000 0.267 304 Q C -0.334 175.736 176.000 0.116 0.000 1.053 304 Q CA 0.032 55.823 55.803 -0.020 0.000 0.905 304 Q CB 1.434 29.997 28.738 -0.291 0.000 1.195 304 Q HN 0.797 nan 8.270 nan 0.000 0.398 305 A N 2.557 125.433 122.820 0.094 0.000 2.540 305 A HA 0.293 4.585 4.320 -0.046 0.000 0.291 305 A C -0.120 177.446 177.584 -0.031 0.000 1.083 305 A CA -0.637 51.479 52.037 0.132 0.000 0.650 305 A CB 0.599 19.790 19.000 0.318 0.000 1.292 305 A HN 0.513 nan 8.150 nan 0.000 0.435 306 D N 0.520 120.897 120.400 -0.038 0.000 2.354 306 D HA -0.144 4.469 4.640 -0.046 0.000 0.216 306 D C 1.405 177.610 176.300 -0.158 0.000 0.970 306 D CA 1.761 55.624 54.000 -0.229 0.000 0.905 306 D CB -0.119 40.460 40.800 -0.369 0.000 0.903 306 D HN 0.696 nan 8.370 nan 0.000 0.508 307 H N -0.305 118.644 119.070 -0.201 0.000 2.502 307 H HA 0.016 4.545 4.556 -0.045 0.000 0.283 307 H C 2.061 177.373 175.328 -0.026 0.000 1.015 307 H CA 0.059 56.037 56.048 -0.116 0.000 1.298 307 H CB -0.265 29.320 29.762 -0.294 0.000 1.411 307 H HN 0.063 nan 8.280 nan 0.000 0.556 308 I N 2.051 122.141 120.570 -0.800 0.000 2.163 308 I HA -0.149 3.993 4.170 -0.046 0.000 0.243 308 I C -0.520 175.427 176.117 -0.283 0.000 1.085 308 I CA 1.035 61.996 61.300 -0.565 0.000 1.347 308 I CB -1.992 35.755 38.000 -0.421 0.000 1.044 308 I HN 0.258 nan 8.210 nan 0.000 0.408 309 P HA -0.109 nan 4.420 nan 0.000 0.222 309 P C 1.684 178.725 177.300 -0.432 0.000 1.147 309 P CA 1.368 64.255 63.100 -0.355 0.000 0.790 309 P CB -0.076 31.343 31.700 -0.468 0.000 0.780 310 F N -1.422 118.425 119.950 -0.172 0.000 2.220 310 F HA 0.048 4.548 4.527 -0.046 0.000 0.290 310 F C 2.184 177.908 175.800 -0.126 0.000 1.080 310 F CA 0.389 58.319 58.000 -0.116 0.000 1.318 310 F CB -1.276 37.681 39.000 -0.072 0.000 1.063 310 F HN -0.219 nan 8.300 nan 0.000 0.498 311 L N 0.856 122.083 121.223 0.007 0.000 2.042 311 L HA -0.170 4.143 4.340 -0.046 0.000 0.210 311 L C 2.154 178.966 176.870 -0.096 0.000 1.076 311 L CA 1.871 56.649 54.840 -0.105 0.000 0.749 311 L CB -0.486 41.451 42.059 -0.203 0.000 0.893 311 L HN 0.009 nan 8.230 nan 0.000 0.432 312 R N -0.774 119.660 120.500 -0.110 0.000 2.339 312 R HA 0.024 4.336 4.340 -0.046 0.000 0.199 312 R C 1.276 177.526 176.300 -0.082 0.000 1.018 312 R CA 0.432 56.477 56.100 -0.092 0.000 1.036 312 R CB -0.129 30.109 30.300 -0.103 0.000 0.899 312 R HN 0.404 nan 8.270 nan 0.000 0.473 313 R N -0.588 119.863 120.500 -0.082 0.000 2.509 313 R HA 0.138 4.451 4.340 -0.046 0.000 0.300 313 R C 0.463 176.757 176.300 -0.009 0.000 0.985 313 R CA 0.396 56.458 56.100 -0.064 0.000 1.092 313 R CB 1.325 31.556 30.300 -0.114 0.000 1.237 313 R HN 0.286 nan 8.270 nan 0.000 0.546 314 G N 0.922 109.717 108.800 -0.008 0.000 2.132 314 G HA2 -0.230 3.702 3.960 -0.046 0.000 0.234 314 G HA3 -0.230 3.702 3.960 -0.046 0.000 0.234 314 G C 0.036 174.958 174.900 0.036 0.000 0.989 314 G CA -0.167 44.941 45.100 0.013 0.000 0.676 314 G HN 0.117 nan 8.290 nan 0.000 0.522 315 V N 1.607 121.550 119.914 0.048 0.000 2.498 315 V HA 0.422 4.515 4.120 -0.046 0.000 0.279 315 V C -1.452 174.653 176.094 0.018 0.000 1.048 315 V CA -1.434 60.909 62.300 0.072 0.000 0.967 315 V CB 1.457 33.370 31.823 0.150 0.000 0.988 315 V HN 0.131 nan 8.190 nan 0.000 0.473 316 P HA 0.241 nan 4.420 nan 0.000 0.271 316 P C -0.892 176.416 177.300 0.013 0.000 1.216 316 P CA 0.089 63.211 63.100 0.037 0.000 0.771 316 P CB 0.699 32.471 31.700 0.119 0.000 0.864 317 V N 4.474 124.376 119.914 -0.019 0.000 2.656 317 V HA 0.356 4.449 4.120 -0.046 0.000 0.307 317 V C -0.529 175.696 176.094 0.218 0.000 1.051 317 V CA -0.667 61.643 62.300 0.017 0.000 0.893 317 V CB 2.186 33.940 31.823 -0.115 0.000 0.999 317 V HN 0.296 nan 8.190 nan 0.000 0.426 318 L N 4.166 125.506 121.223 0.195 0.000 2.318 318 L HA 0.477 4.789 4.340 -0.046 0.000 0.277 318 L C -0.277 176.748 176.870 0.258 0.000 1.008 318 L CA -0.036 54.972 54.840 0.280 0.000 0.846 318 L CB 0.725 42.864 42.059 0.134 0.000 1.220 318 L HN 0.756 nan 8.230 nan 0.000 0.423 319 H N 5.973 125.172 119.070 0.215 0.000 2.741 319 H HA 0.333 4.863 4.556 -0.044 0.000 0.282 319 H C -0.647 174.800 175.328 0.198 0.000 1.122 319 H CA -0.711 55.353 56.048 0.027 0.000 1.293 319 H CB 0.692 30.217 29.762 -0.394 0.000 1.415 319 H HN 0.548 nan 8.280 nan 0.000 0.472 320 L N 8.311 129.686 121.223 0.252 0.000 2.399 320 L HA 0.259 4.572 4.340 -0.046 0.000 0.257 320 L C -0.282 176.770 176.870 0.304 0.000 1.236 320 L CA 0.064 54.987 54.840 0.138 0.000 1.144 320 L CB -0.207 41.754 42.059 -0.164 0.000 1.379 320 L HN 0.576 nan 8.230 nan 0.000 0.414 321 I N 3.954 124.713 120.570 0.315 0.000 2.545 321 I HA 0.556 4.698 4.170 -0.046 0.000 0.292 321 I C -2.364 173.855 176.117 0.170 0.000 1.040 321 I CA -2.196 59.168 61.300 0.105 0.000 1.068 321 I CB 3.290 41.002 38.000 -0.479 0.000 1.251 321 I HN 0.149 nan 8.210 nan 0.000 0.424 322 P HA 0.190 nan 4.420 nan 0.000 0.281 322 P C -1.329 175.965 177.300 -0.010 0.000 1.249 322 P CA -0.445 62.463 63.100 -0.320 0.000 0.810 322 P CB 1.494 32.916 31.700 -0.464 0.000 1.008 323 S N 1.834 117.520 115.700 -0.024 0.000 2.733 323 S HA 0.517 4.960 4.470 -0.046 0.000 0.294 323 S C -2.628 171.992 174.600 0.035 0.000 1.149 323 S CA -1.694 56.529 58.200 0.038 0.000 1.034 323 S CB 0.621 63.855 63.200 0.056 0.000 1.015 323 S HN 0.261 nan 8.310 nan 0.000 0.486 324 P HA 0.309 nan 4.420 nan 0.000 0.274 324 P C -0.334 176.994 177.300 0.047 0.000 1.256 324 P CA -0.495 62.562 63.100 -0.070 0.000 0.795 324 P CB 0.305 31.949 31.700 -0.094 0.000 1.038 325 F N -0.315 119.525 119.950 -0.184 0.000 2.485 325 F HA 0.236 4.737 4.527 -0.043 0.000 0.327 325 F C -1.347 174.411 175.800 -0.071 0.000 1.203 325 F CA -2.235 55.654 58.000 -0.185 0.000 1.295 325 F CB -2.020 36.729 39.000 -0.419 0.000 1.191 325 F HN 0.167 nan 8.300 nan 0.000 0.588 326 P HA 0.022 nan 4.420 nan 0.000 0.266 326 P C 0.463 177.888 177.300 0.207 0.000 1.195 326 P CA 0.299 63.495 63.100 0.160 0.000 0.768 326 P CB 0.432 32.235 31.700 0.172 0.000 0.838 327 E N 1.251 121.537 120.200 0.145 0.000 2.160 327 E HA -0.143 4.180 4.350 -0.046 0.000 0.195 327 E C 1.391 178.109 176.600 0.196 0.000 0.991 327 E CA 1.240 57.727 56.400 0.144 0.000 0.810 327 E CB -0.197 29.559 29.700 0.093 0.000 0.742 327 E HN 0.368 nan 8.360 nan 0.000 0.466 328 V N -1.701 118.331 119.914 0.197 0.000 3.510 328 V HA -0.010 4.083 4.120 -0.046 0.000 0.270 328 V C 0.523 176.797 176.094 0.299 0.000 1.201 328 V CA -0.372 62.050 62.300 0.202 0.000 1.166 328 V CB -1.394 30.518 31.823 0.149 0.000 0.825 328 V HN 0.241 nan 8.190 nan 0.000 0.484 329 W N 2.864 124.260 121.300 0.161 0.000 2.513 329 W HA 0.063 4.700 4.660 -0.040 0.000 0.339 329 W C 1.081 177.774 176.519 0.290 0.000 1.257 329 W CA 1.213 58.675 57.345 0.195 0.000 1.280 329 W CB -0.910 28.638 29.460 0.148 0.000 1.214 329 W HN 0.609 nan 8.180 nan 0.000 0.567 330 H N 2.291 121.209 119.070 -0.253 0.000 2.820 330 H HA -0.229 4.301 4.556 -0.044 0.000 0.295 330 H C 0.382 175.563 175.328 -0.245 0.000 1.187 330 H CA 0.752 56.551 56.048 -0.415 0.000 1.144 330 H CB -1.644 27.575 29.762 -0.904 0.000 1.354 330 H HN 0.470 nan 8.280 nan 0.000 0.395 331 T N -3.650 110.976 114.554 0.121 0.000 2.916 331 T HA 0.433 4.756 4.350 -0.046 0.000 0.292 331 T C 1.232 176.006 174.700 0.125 0.000 1.064 331 T CA -1.190 60.891 62.100 -0.032 0.000 1.011 331 T CB 1.673 70.549 68.868 0.015 0.000 1.152 331 T HN -0.004 nan 8.240 nan 0.000 0.510 332 M N 0.820 120.412 119.600 -0.013 0.000 2.539 332 M HA -0.003 4.449 4.480 -0.046 0.000 0.261 332 M C 0.608 176.934 176.300 0.044 0.000 1.069 332 M CA 0.897 56.234 55.300 0.063 0.000 1.081 332 M CB -1.181 31.442 32.600 0.037 0.000 1.412 332 M HN 0.637 nan 8.290 nan 0.000 0.482 333 D N 0.286 120.717 120.400 0.051 0.000 2.349 333 D HA -0.041 4.572 4.640 -0.046 0.000 0.224 333 D C 0.246 176.571 176.300 0.042 0.000 1.029 333 D CA 0.425 54.453 54.000 0.047 0.000 0.879 333 D CB -0.124 40.711 40.800 0.058 0.000 0.906 333 D HN 0.244 nan 8.370 nan 0.000 0.528 334 D N 1.634 122.054 120.400 0.033 0.000 2.551 334 D HA 0.021 4.634 4.640 -0.046 0.000 0.223 334 D C -0.211 176.017 176.300 -0.120 0.000 1.144 334 D CA -0.251 53.746 54.000 -0.004 0.000 1.025 334 D CB -0.500 40.320 40.800 0.033 0.000 1.085 334 D HN 0.087 nan 8.370 nan 0.000 0.506 335 N N -0.177 118.492 118.700 -0.052 0.000 3.038 335 N HA 0.154 4.867 4.740 -0.046 0.000 0.307 335 N C 0.838 176.345 175.510 -0.006 0.000 1.441 335 N CA -0.774 52.240 53.050 -0.060 0.000 0.772 335 N CB 0.597 39.063 38.487 -0.035 0.000 1.651 335 N HN 0.010 nan 8.380 nan 0.000 0.593 336 E N -0.296 119.910 120.200 0.010 0.000 2.085 336 E HA -0.296 4.027 4.350 -0.046 0.000 0.194 336 E C 1.145 177.845 176.600 0.166 0.000 0.994 336 E CA 1.391 57.847 56.400 0.094 0.000 0.801 336 E CB -0.010 29.758 29.700 0.114 0.000 0.743 336 E HN 0.746 nan 8.360 nan 0.000 0.453 337 E N 0.226 120.490 120.200 0.108 0.000 2.160 337 E HA -0.216 4.107 4.350 -0.046 0.000 0.195 337 E C 1.107 177.763 176.600 0.094 0.000 0.991 337 E CA 1.491 57.948 56.400 0.095 0.000 0.810 337 E CB -0.094 29.643 29.700 0.061 0.000 0.742 337 E HN 0.324 nan 8.360 nan 0.000 0.466 338 N N -0.214 118.539 118.700 0.088 0.000 2.398 338 N HA 0.125 4.837 4.740 -0.046 0.000 0.188 338 N C -0.353 175.221 175.510 0.106 0.000 1.122 338 N CA -0.361 52.739 53.050 0.084 0.000 0.866 338 N CB 0.333 38.861 38.487 0.069 0.000 0.970 338 N HN 0.078 nan 8.380 nan 0.000 0.462 339 L N 0.333 121.649 121.223 0.156 0.000 2.436 339 L HA 0.170 4.482 4.340 -0.046 0.000 0.265 339 L C 0.158 177.155 176.870 0.212 0.000 1.168 339 L CA -0.231 54.733 54.840 0.207 0.000 0.815 339 L CB 0.561 42.819 42.059 0.332 0.000 1.109 339 L HN 0.076 nan 8.230 nan 0.000 0.462 340 D N 1.784 122.297 120.400 0.187 0.000 2.460 340 D HA 0.047 4.660 4.640 -0.046 0.000 0.232 340 D C 0.711 177.114 176.300 0.172 0.000 1.079 340 D CA -0.197 53.884 54.000 0.135 0.000 0.864 340 D CB 1.225 42.083 40.800 0.097 0.000 1.048 340 D HN 0.623 nan 8.370 nan 0.000 0.523 341 E N 2.056 122.323 120.200 0.112 0.000 2.070 341 E HA -0.241 4.081 4.350 -0.046 0.000 0.197 341 E C 1.470 178.135 176.600 0.107 0.000 1.004 341 E CA 1.714 58.157 56.400 0.071 0.000 0.805 341 E CB 0.268 29.816 29.700 -0.253 0.000 0.744 341 E HN 0.472 nan 8.360 nan 0.000 0.451 342 S N -0.678 115.068 115.700 0.076 0.000 2.423 342 S HA -0.104 4.338 4.470 -0.046 0.000 0.231 342 S C 2.042 176.737 174.600 0.159 0.000 1.014 342 S CA 1.453 59.717 58.200 0.106 0.000 0.965 342 S CB -0.446 62.812 63.200 0.097 0.000 0.785 342 S HN 0.207 nan 8.310 nan 0.000 0.495 343 T N 2.739 117.386 114.554 0.156 0.000 2.777 343 T HA 0.158 4.481 4.350 -0.046 0.000 0.266 343 T C 1.693 176.441 174.700 0.080 0.000 1.040 343 T CA 1.431 63.611 62.100 0.133 0.000 1.141 343 T CB -0.440 68.454 68.868 0.043 0.000 0.868 343 T HN 0.421 nan 8.240 nan 0.000 0.444 344 I N 1.204 121.846 120.570 0.120 0.000 2.226 344 I HA -0.159 3.983 4.170 -0.046 0.000 0.245 344 I C 2.495 178.696 176.117 0.141 0.000 1.100 344 I CA 1.273 62.651 61.300 0.130 0.000 1.374 344 I CB -0.365 37.756 38.000 0.201 0.000 1.057 344 I HN 0.171 nan 8.210 nan 0.000 0.413 345 D N 1.211 121.707 120.400 0.160 0.000 2.104 345 D HA -0.205 4.408 4.640 -0.046 0.000 0.194 345 D C 1.910 178.290 176.300 0.134 0.000 0.994 345 D CA 1.546 55.629 54.000 0.139 0.000 0.830 345 D CB -0.125 40.748 40.800 0.122 0.000 0.959 345 D HN 0.172 nan 8.370 nan 0.000 0.452 346 N N -0.089 118.710 118.700 0.164 0.000 2.104 346 N HA -0.120 4.592 4.740 -0.046 0.000 0.190 346 N C 2.046 177.681 175.510 0.208 0.000 1.024 346 N CA 0.626 53.794 53.050 0.197 0.000 0.853 346 N CB -0.460 38.231 38.487 0.340 0.000 1.008 346 N HN 0.316 nan 8.380 nan 0.000 0.424 347 L N 0.860 122.193 121.223 0.183 0.000 2.141 347 L HA -0.102 4.210 4.340 -0.046 0.000 0.209 347 L C 1.828 178.770 176.870 0.119 0.000 1.094 347 L CA 0.707 55.642 54.840 0.157 0.000 0.763 347 L CB -0.352 41.752 42.059 0.075 0.000 0.908 347 L HN 0.122 nan 8.230 nan 0.000 0.437 348 N N 0.491 119.255 118.700 0.107 0.000 2.120 348 N HA -0.165 4.548 4.740 -0.046 0.000 0.188 348 N C 1.764 177.331 175.510 0.095 0.000 1.024 348 N CA 1.270 54.374 53.050 0.091 0.000 0.852 348 N CB -0.084 38.459 38.487 0.093 0.000 1.003 348 N HN 0.333 nan 8.380 nan 0.000 0.424 349 K N 0.498 120.959 120.400 0.102 0.000 2.057 349 K HA -0.011 4.282 4.320 -0.046 0.000 0.207 349 K C 2.113 178.775 176.600 0.103 0.000 1.049 349 K CA 0.845 57.187 56.287 0.093 0.000 0.931 349 K CB -0.127 32.422 32.500 0.081 0.000 0.714 349 K HN 0.149 nan 8.250 nan 0.000 0.440 350 I N 0.804 121.448 120.570 0.123 0.000 2.226 350 I HA -0.268 3.875 4.170 -0.046 0.000 0.245 350 I C 2.306 178.494 176.117 0.117 0.000 1.100 350 I CA 0.719 62.094 61.300 0.126 0.000 1.374 350 I CB -0.149 37.960 38.000 0.181 0.000 1.057 350 I HN 0.103 nan 8.210 nan 0.000 0.413 351 L N 0.464 121.744 121.223 0.095 0.000 2.046 351 L HA -0.238 4.075 4.340 -0.046 0.000 0.208 351 L C 2.483 179.440 176.870 0.146 0.000 1.077 351 L CA 1.864 56.754 54.840 0.082 0.000 0.747 351 L CB -0.575 41.503 42.059 0.033 0.000 0.896 351 L HN 0.223 nan 8.230 nan 0.000 0.432 352 Q N -1.377 118.494 119.800 0.118 0.000 2.079 352 Q HA -0.168 4.145 4.340 -0.046 0.000 0.200 352 Q C 2.198 178.272 176.000 0.124 0.000 0.974 352 Q CA 1.810 57.682 55.803 0.116 0.000 0.840 352 Q CB -0.249 28.544 28.738 0.093 0.000 0.898 352 Q HN 0.441 nan 8.270 nan 0.000 0.430 353 V N 0.604 120.591 119.914 0.122 0.000 2.295 353 V HA -0.261 3.831 4.120 -0.046 0.000 0.246 353 V C 1.900 178.074 176.094 0.133 0.000 1.049 353 V CA 1.868 64.233 62.300 0.109 0.000 1.024 353 V CB -0.606 31.276 31.823 0.098 0.000 0.648 353 V HN 0.342 nan 8.190 nan 0.000 0.447 354 F N 0.536 120.512 119.950 0.043 0.000 2.120 354 F HA -0.224 4.276 4.527 -0.045 0.000 0.300 354 F C 2.218 178.074 175.800 0.093 0.000 1.095 354 F CA 2.033 60.071 58.000 0.063 0.000 1.249 354 F CB -0.248 38.754 39.000 0.003 0.000 0.995 354 F HN -0.040 nan 8.300 nan 0.000 0.480 355 V N 0.632 120.690 119.914 0.239 0.000 2.358 355 V HA -0.294 3.799 4.120 -0.046 0.000 0.246 355 V C 2.431 178.578 176.094 0.087 0.000 1.047 355 V CA 1.917 64.311 62.300 0.156 0.000 1.035 355 V CB -0.638 31.283 31.823 0.164 0.000 0.658 355 V HN 0.376 nan 8.190 nan 0.000 0.452 356 L N -0.360 120.911 121.223 0.080 0.000 2.017 356 L HA -0.200 4.112 4.340 -0.046 0.000 0.208 356 L C 2.608 179.509 176.870 0.052 0.000 1.073 356 L CA 1.774 56.653 54.840 0.066 0.000 0.745 356 L CB -0.646 41.446 42.059 0.055 0.000 0.894 356 L HN 0.395 nan 8.230 nan 0.000 0.432 357 E N -0.854 119.351 120.200 0.007 0.000 2.077 357 E HA -0.270 4.053 4.350 -0.046 0.000 0.193 357 E C 2.055 178.669 176.600 0.024 0.000 0.989 357 E CA 1.413 57.797 56.400 -0.026 0.000 0.800 357 E CB -0.200 29.465 29.700 -0.059 0.000 0.746 357 E HN 0.442 nan 8.360 nan 0.000 0.452 358 Y N 1.038 121.242 120.300 -0.161 0.000 2.181 358 Y HA -0.141 4.381 4.550 -0.046 0.000 0.288 358 Y C 1.868 177.875 175.900 0.179 0.000 1.146 358 Y CA 1.255 59.297 58.100 -0.096 0.000 1.164 358 Y CB 0.140 38.335 38.460 -0.440 0.000 0.982 358 Y HN -0.053 nan 8.280 nan 0.000 0.515 359 L N -0.905 120.481 121.223 0.271 0.000 2.591 359 L HA -0.016 4.297 4.340 -0.046 0.000 0.228 359 L C -0.080 176.929 176.870 0.232 0.000 1.133 359 L CA 0.350 55.305 54.840 0.192 0.000 0.880 359 L CB -0.485 41.643 42.059 0.115 0.000 1.033 359 L HN 0.296 nan 8.230 nan 0.000 0.450 360 H N -0.912 118.172 119.070 0.023 0.000 2.826 360 H HA -0.119 4.409 4.556 -0.046 0.000 0.306 360 H C -0.297 175.032 175.328 0.001 0.000 1.235 360 H CA 0.345 56.393 56.048 -0.001 0.000 1.150 360 H CB -2.046 27.716 29.762 0.001 0.000 1.409 360 H HN 0.214 nan 8.280 nan 0.000 0.420 361 L N 0.000 121.282 121.223 0.098 0.000 2.949 361 L HA 0.000 4.313 4.340 -0.046 0.000 0.249 361 L CA 0.000 54.873 54.840 0.056 0.000 0.813 361 L CB 0.000 42.088 42.059 0.049 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502