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 3i59_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMDEILARAG IFQGVEPSXX XXXXXQLQPV DFPRGHTVFA EGEPGDRLYI DATA SEQUENCE IISGKVKIGR RAPDXXENLL TIXGPSDMFG ELSIFDPGPR TSSATTITEV DATA SEQUENCE RAVSMDRDAL RSWIADRPEI SEQLLRVLAR RLRRTNNNLA DLIFTDVPGR DATA SEQUENCE VAKQLLQLAQ RFGTQEGGAL RVTHDLTQEE IAQLVGASRE TVNKALADFA DATA SEQUENCE HRGWIRLEGK SVLISDSERL ARRA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.333 175.328 0.008 0.000 0.993 0 H CA 0.000 56.053 56.048 0.009 0.000 1.023 0 H CB 0.000 29.767 29.762 0.008 0.000 1.292 1 M N 0.954 120.531 119.600 -0.039 0.000 2.080 1 M HA -0.140 4.320 4.480 -0.033 0.000 0.260 1 M C 0.969 177.206 176.300 -0.104 0.000 1.068 1 M CA 2.662 57.895 55.300 -0.111 0.000 1.109 1 M CB -0.090 32.486 32.600 -0.041 0.000 1.342 1 M HN 0.362 nan 8.290 nan 0.000 0.405 2 D N 0.041 120.402 120.400 -0.065 0.000 2.117 2 D HA -0.216 4.404 4.640 -0.033 0.000 0.197 2 D C 1.822 178.092 176.300 -0.050 0.000 0.987 2 D CA 1.668 55.627 54.000 -0.068 0.000 0.829 2 D CB -0.433 40.342 40.800 -0.042 0.000 0.961 2 D HN 0.628 nan 8.370 nan 0.000 0.460 3 E N 0.468 120.648 120.200 -0.033 0.000 2.077 3 E HA -0.151 4.179 4.350 -0.033 0.000 0.193 3 E C 2.225 178.810 176.600 -0.024 0.000 0.989 3 E CA 0.741 57.132 56.400 -0.015 0.000 0.800 3 E CB 0.028 29.733 29.700 0.007 0.000 0.746 3 E HN 0.240 nan 8.360 nan 0.000 0.452 4 I N 0.195 120.722 120.570 -0.072 0.000 2.400 4 I HA -0.164 3.986 4.170 -0.033 0.000 0.248 4 I C 2.313 178.429 176.117 -0.002 0.000 1.109 4 I CA 0.194 61.458 61.300 -0.060 0.000 1.425 4 I CB -0.081 37.822 38.000 -0.161 0.000 1.094 4 I HN 0.226 nan 8.210 nan 0.000 0.425 5 L N 1.361 122.570 121.223 -0.024 0.000 2.141 5 L HA -0.078 4.242 4.340 -0.033 0.000 0.209 5 L C 2.589 179.522 176.870 0.106 0.000 1.094 5 L CA 1.786 56.639 54.840 0.021 0.000 0.763 5 L CB -0.826 41.141 42.059 -0.153 0.000 0.908 5 L HN 0.158 nan 8.230 nan 0.000 0.437 6 A N -1.135 121.713 122.820 0.047 0.000 2.070 6 A HA -0.226 4.075 4.320 -0.033 0.000 0.220 6 A C 2.458 180.129 177.584 0.145 0.000 1.159 6 A CA 1.627 53.724 52.037 0.100 0.000 0.656 6 A CB -0.527 18.504 19.000 0.052 0.000 0.800 6 A HN 0.420 nan 8.150 nan 0.000 0.453 7 R N -0.760 119.810 120.500 0.117 0.000 2.276 7 R HA 0.282 4.603 4.340 -0.033 0.000 0.196 7 R C 0.779 177.151 176.300 0.121 0.000 0.961 7 R CA 0.520 56.681 56.100 0.101 0.000 1.024 7 R CB -0.117 30.225 30.300 0.069 0.000 0.940 7 R HN 0.427 nan 8.270 nan 0.000 0.480 8 A N -0.099 122.825 122.820 0.174 0.000 2.488 8 A HA 0.272 4.572 4.320 -0.033 0.000 0.249 8 A C 1.347 179.001 177.584 0.116 0.000 1.083 8 A CA 0.282 52.413 52.037 0.156 0.000 0.768 8 A CB 0.442 19.575 19.000 0.221 0.000 1.017 8 A HN 0.449 nan 8.150 nan 0.000 0.496 9 G N 1.859 110.697 108.800 0.064 0.000 2.503 9 G HA2 -0.265 3.675 3.960 -0.033 0.000 0.221 9 G HA3 -0.265 3.675 3.960 -0.033 0.000 0.221 9 G C 1.258 176.169 174.900 0.019 0.000 1.131 9 G CA 1.247 46.375 45.100 0.047 0.000 0.756 9 G HN 0.849 nan 8.290 nan 0.000 0.572 10 I N -1.039 119.474 120.570 -0.095 0.000 3.083 10 I HA 0.100 4.250 4.170 -0.033 0.000 0.273 10 I C 1.102 177.080 176.117 -0.231 0.000 1.297 10 I CA 0.665 61.832 61.300 -0.222 0.000 1.452 10 I CB 0.038 37.723 38.000 -0.524 0.000 1.078 10 I HN 0.240 nan 8.210 nan 0.000 0.484 11 F N -0.804 119.267 119.950 0.203 0.000 2.798 11 F HA 0.252 4.758 4.527 -0.033 0.000 0.328 11 F C 0.875 176.772 175.800 0.161 0.000 1.098 11 F CA -0.630 57.507 58.000 0.229 0.000 1.172 11 F CB 0.279 39.355 39.000 0.126 0.000 1.072 11 F HN -0.154 nan 8.300 nan 0.000 0.555 12 Q N 0.826 120.777 119.800 0.251 0.000 2.300 12 Q HA 0.264 4.585 4.340 -0.033 0.000 0.280 12 Q C 1.299 177.379 176.000 0.133 0.000 1.033 12 Q CA 1.168 57.069 55.803 0.163 0.000 0.903 12 Q CB 0.757 29.559 28.738 0.106 0.000 1.195 12 Q HN 0.564 nan 8.270 nan 0.000 0.386 13 G N 1.518 110.384 108.800 0.109 0.000 2.304 13 G HA2 -0.301 3.639 3.960 -0.033 0.000 0.252 13 G HA3 -0.301 3.639 3.960 -0.033 0.000 0.252 13 G C 0.269 175.222 174.900 0.090 0.000 1.014 13 G CA 0.138 45.285 45.100 0.078 0.000 0.619 13 G HN 0.523 nan 8.290 nan 0.000 0.525 14 V N 3.271 123.273 119.914 0.147 0.000 2.529 14 V HA 0.378 4.478 4.120 -0.033 0.000 0.292 14 V C 1.093 177.273 176.094 0.144 0.000 1.028 14 V CA 0.350 62.752 62.300 0.169 0.000 1.074 14 V CB 0.889 32.922 31.823 0.351 0.000 0.958 14 V HN 0.725 nan 8.190 nan 0.000 0.481 15 E N 6.794 127.054 120.200 0.099 0.000 2.409 15 E HA 0.143 4.473 4.350 -0.033 0.000 0.257 15 E C -2.324 174.332 176.600 0.093 0.000 1.150 15 E CA -1.724 54.721 56.400 0.075 0.000 0.942 15 E CB -0.045 29.685 29.700 0.050 0.000 0.979 15 E HN 0.433 nan 8.360 nan 0.000 0.447 16 P HA -0.006 nan 4.420 nan 0.000 0.213 16 P C -0.490 176.844 177.300 0.056 0.000 1.492 16 P CA 0.830 63.947 63.100 0.029 0.000 1.034 16 P CB -0.515 31.187 31.700 0.004 0.000 1.816 26 L N 0.903 122.100 121.223 -0.044 0.000 2.433 26 L HA 0.778 5.099 4.340 -0.033 0.000 0.284 26 L C 0.553 177.390 176.870 -0.054 0.000 1.120 26 L CA 0.274 55.083 54.840 -0.051 0.000 0.879 26 L CB 0.194 42.210 42.059 -0.071 0.000 1.232 26 L HN 0.770 nan 8.230 nan 0.000 0.454 27 Q N 3.912 123.685 119.800 -0.044 0.000 2.288 27 Q HA 0.475 4.795 4.340 -0.033 0.000 0.258 27 Q C -2.149 173.821 176.000 -0.050 0.000 0.957 27 Q CA -1.548 54.228 55.803 -0.045 0.000 0.919 27 Q CB 0.908 29.622 28.738 -0.039 0.000 1.185 27 Q HN 0.742 nan 8.270 nan 0.000 0.408 28 P HA -0.037 nan 4.420 nan 0.000 0.267 28 P C -1.197 176.050 177.300 -0.089 0.000 1.205 28 P CA -0.084 62.984 63.100 -0.053 0.000 0.765 28 P CB 0.777 32.450 31.700 -0.046 0.000 0.828 29 V N 3.269 123.105 119.914 -0.130 0.000 2.837 29 V HA 0.370 4.470 4.120 -0.033 0.000 0.310 29 V C -0.519 175.323 176.094 -0.420 0.000 1.059 29 V CA -0.431 61.697 62.300 -0.288 0.000 1.004 29 V CB 1.749 33.347 31.823 -0.374 0.000 1.045 29 V HN 0.412 nan 8.190 nan 0.000 0.465 30 D N 3.562 123.666 120.400 -0.494 0.000 2.350 30 D HA 0.533 5.153 4.640 -0.033 0.000 0.245 30 D C -1.109 174.818 176.300 -0.621 0.000 1.036 30 D CA 0.351 54.096 54.000 -0.425 0.000 0.848 30 D CB 1.659 42.339 40.800 -0.201 0.000 1.307 30 D HN 0.392 nan 8.370 nan 0.000 0.469 31 F N 1.053 120.943 119.950 -0.101 0.000 2.563 31 F HA 0.432 4.952 4.527 -0.011 0.000 0.316 31 F C -1.974 173.755 175.800 -0.120 0.000 1.076 31 F CA -2.078 55.801 58.000 -0.202 0.000 0.921 31 F CB 2.136 41.026 39.000 -0.183 0.000 1.209 31 F HN 0.020 nan 8.300 nan 0.000 0.462 32 P HA 0.287 nan 4.420 nan 0.000 0.274 32 P C -0.330 177.024 177.300 0.089 0.000 1.246 32 P CA -0.491 62.648 63.100 0.065 0.000 0.795 32 P CB 0.400 32.133 31.700 0.056 0.000 1.006 33 R N 0.628 121.158 120.500 0.050 0.000 2.679 33 R HA 0.410 4.731 4.340 -0.033 0.000 0.268 33 R C 1.435 177.755 176.300 0.032 0.000 1.044 33 R CA 0.310 56.428 56.100 0.029 0.000 1.105 33 R CB -1.824 28.480 30.300 0.007 0.000 0.989 33 R HN 0.959 nan 8.270 nan 0.000 0.447 34 G N -0.247 108.554 108.800 0.001 0.000 2.168 34 G HA2 -0.268 3.672 3.960 -0.033 0.000 0.257 34 G HA3 -0.268 3.672 3.960 -0.033 0.000 0.257 34 G C 0.295 175.191 174.900 -0.007 0.000 0.997 34 G CA 0.637 45.727 45.100 -0.017 0.000 0.708 34 G HN 1.309 nan 8.290 nan 0.000 0.520 35 H N 1.322 120.334 119.070 -0.096 0.000 2.580 35 H HA 0.455 5.001 4.556 -0.017 0.000 0.322 35 H C 0.639 175.825 175.328 -0.236 0.000 1.082 35 H CA 0.704 56.678 56.048 -0.124 0.000 1.383 35 H CB 0.850 30.565 29.762 -0.079 0.000 1.450 35 H HN 0.288 nan 8.280 nan 0.000 0.505 36 T N 2.807 116.952 114.554 -0.683 0.000 2.727 36 T HA 0.142 4.472 4.350 -0.033 0.000 0.295 36 T C 1.601 175.821 174.700 -0.799 0.000 0.915 36 T CA -0.806 60.936 62.100 -0.596 0.000 1.066 36 T CB 0.688 69.334 68.868 -0.370 0.000 0.891 36 T HN 0.386 nan 8.240 nan 0.000 0.516 37 V N 2.718 122.202 119.914 -0.718 0.000 2.307 37 V HA 0.103 4.203 4.120 -0.033 0.000 0.245 37 V C 0.637 176.521 176.094 -0.350 0.000 1.045 37 V CA 1.350 63.224 62.300 -0.710 0.000 1.024 37 V CB -1.168 30.052 31.823 -1.005 0.000 0.651 37 V HN 0.981 nan 8.190 nan 0.000 0.449 38 F N -2.343 117.513 119.950 -0.158 0.000 2.713 38 F HA 0.863 5.372 4.527 -0.031 0.000 0.311 38 F C -0.565 175.190 175.800 -0.075 0.000 1.141 38 F CA -1.550 56.412 58.000 -0.063 0.000 0.939 38 F CB 0.834 39.857 39.000 0.037 0.000 1.325 38 F HN -0.109 nan 8.300 nan 0.000 0.453 39 A N 0.221 123.195 122.820 0.257 0.000 2.311 39 A HA 0.583 4.883 4.320 -0.033 0.000 0.334 39 A C -0.489 177.195 177.584 0.168 0.000 1.139 39 A CA -0.778 51.345 52.037 0.142 0.000 0.830 39 A CB 0.933 19.960 19.000 0.046 0.000 1.234 39 A HN 0.927 nan 8.150 nan 0.000 0.483 40 E N 0.041 120.306 120.200 0.109 0.000 2.480 40 E HA 0.319 4.649 4.350 -0.033 0.000 0.258 40 E C 1.181 177.808 176.600 0.044 0.000 0.984 40 E CA 1.300 57.747 56.400 0.077 0.000 0.930 40 E CB -0.023 29.707 29.700 0.049 0.000 0.936 40 E HN 1.458 nan 8.360 nan 0.000 0.466 41 G N 3.779 112.593 108.800 0.024 0.000 2.232 41 G HA2 -0.269 3.672 3.960 -0.033 0.000 0.226 41 G HA3 -0.269 3.672 3.960 -0.033 0.000 0.226 41 G C 0.055 174.954 174.900 -0.001 0.000 0.996 41 G CA 0.113 45.218 45.100 0.008 0.000 0.626 41 G HN 0.604 nan 8.290 nan 0.000 0.509 42 E N 1.993 122.195 120.200 0.004 0.000 2.404 42 E HA 0.389 4.719 4.350 -0.033 0.000 0.261 42 E C -2.144 174.433 176.600 -0.038 0.000 1.074 42 E CA -1.313 55.086 56.400 -0.002 0.000 0.917 42 E CB 0.690 30.407 29.700 0.029 0.000 0.965 42 E HN 0.228 nan 8.360 nan 0.000 0.433 43 P HA 0.122 nan 4.420 nan 0.000 0.271 43 P C -0.695 176.558 177.300 -0.078 0.000 1.218 43 P CA -0.265 62.807 63.100 -0.047 0.000 0.780 43 P CB 0.782 32.467 31.700 -0.025 0.000 0.901 44 G N -0.793 107.939 108.800 -0.113 0.000 2.643 44 G HA2 0.542 4.482 3.960 -0.033 0.000 0.305 44 G HA3 0.542 4.482 3.960 -0.033 0.000 0.305 44 G C -0.438 174.382 174.900 -0.133 0.000 1.387 44 G CA -0.350 44.652 45.100 -0.164 0.000 0.982 44 G HN 0.416 nan 8.290 nan 0.000 0.501 45 D N 0.872 121.206 120.400 -0.110 0.000 2.563 45 D HA 0.488 5.108 4.640 -0.033 0.000 0.237 45 D C 0.625 176.842 176.300 -0.140 0.000 1.282 45 D CA -0.235 53.703 54.000 -0.103 0.000 0.816 45 D CB 0.525 41.289 40.800 -0.060 0.000 1.066 45 D HN 0.598 nan 8.370 nan 0.000 0.501 46 R N 0.592 120.980 120.500 -0.186 0.000 2.535 46 R HA 0.497 4.817 4.340 -0.033 0.000 0.274 46 R C -1.415 174.669 176.300 -0.360 0.000 1.090 46 R CA -0.623 55.308 56.100 -0.282 0.000 0.930 46 R CB 1.777 31.907 30.300 -0.283 0.000 1.223 46 R HN 0.171 nan 8.270 nan 0.000 0.441 47 L N 1.136 122.098 121.223 -0.435 0.000 2.334 47 L HA 0.661 4.981 4.340 -0.033 0.000 0.270 47 L C -1.445 175.054 176.870 -0.618 0.000 1.018 47 L CA -0.657 53.938 54.840 -0.408 0.000 0.811 47 L CB 1.139 42.997 42.059 -0.335 0.000 1.271 47 L HN 0.629 nan 8.230 nan 0.000 0.443 48 Y N 1.095 121.119 120.300 -0.461 0.000 2.446 48 Y HA 0.649 5.177 4.550 -0.037 0.000 0.345 48 Y C -0.336 175.373 175.900 -0.318 0.000 0.984 48 Y CA -0.749 57.080 58.100 -0.451 0.000 1.058 48 Y CB 2.129 40.108 38.460 -0.801 0.000 1.220 48 Y HN 0.422 nan 8.280 nan 0.000 0.455 49 I N 3.718 124.317 120.570 0.048 0.000 2.362 49 I HA 0.336 4.486 4.170 -0.033 0.000 0.289 49 I C -0.404 175.836 176.117 0.205 0.000 0.994 49 I CA -0.430 60.947 61.300 0.127 0.000 1.158 49 I CB 1.004 39.090 38.000 0.143 0.000 1.315 49 I HN 0.424 nan 8.210 nan 0.000 0.451 50 I N 6.371 127.095 120.570 0.256 0.000 2.556 50 I HA 0.110 4.260 4.170 -0.033 0.000 0.284 50 I C 1.029 177.242 176.117 0.160 0.000 1.114 50 I CA 0.454 61.904 61.300 0.251 0.000 1.418 50 I CB 0.823 38.986 38.000 0.272 0.000 1.394 50 I HN 0.669 nan 8.210 nan 0.000 0.552 51 I N 3.833 124.478 120.570 0.124 0.000 2.810 51 I HA -0.002 4.148 4.170 -0.033 0.000 0.262 51 I C 0.605 176.745 176.117 0.038 0.000 1.131 51 I CA 0.561 61.889 61.300 0.046 0.000 1.453 51 I CB 0.276 38.293 38.000 0.028 0.000 1.161 51 I HN 0.712 nan 8.210 nan 0.000 0.444 52 S N -0.285 115.478 115.700 0.105 0.000 2.537 52 S HA 0.757 5.208 4.470 -0.033 0.000 0.271 52 S C -0.347 174.325 174.600 0.120 0.000 1.148 52 S CA -0.146 58.136 58.200 0.137 0.000 0.868 52 S CB 1.666 64.992 63.200 0.210 0.000 1.115 52 S HN 0.645 nan 8.310 nan 0.000 0.461 53 G N 1.531 110.387 108.800 0.094 0.000 2.655 53 G HA2 0.100 4.040 3.960 -0.033 0.000 0.680 53 G HA3 0.100 4.040 3.960 -0.033 0.000 0.680 53 G C -1.527 173.389 174.900 0.026 0.000 1.302 53 G CA -0.767 44.361 45.100 0.047 0.000 0.872 53 G HN 0.868 nan 8.290 nan 0.000 0.540 54 K N -0.973 119.407 120.400 -0.034 0.000 2.371 54 K HA 0.713 5.013 4.320 -0.033 0.000 0.251 54 K C -0.812 175.732 176.600 -0.095 0.000 0.934 54 K CA -0.894 55.351 56.287 -0.070 0.000 0.798 54 K CB 2.892 35.282 32.500 -0.183 0.000 1.204 54 K HN 0.493 nan 8.250 nan 0.000 0.427 55 V N 3.004 122.838 119.914 -0.134 0.000 2.588 55 V HA 0.302 4.403 4.120 -0.033 0.000 0.304 55 V C -0.741 175.204 176.094 -0.248 0.000 1.042 55 V CA -0.962 61.169 62.300 -0.282 0.000 0.877 55 V CB 1.779 33.262 31.823 -0.567 0.000 0.996 55 V HN 0.745 nan 8.190 nan 0.000 0.425 56 K N 4.865 125.122 120.400 -0.238 0.000 2.130 56 K HA 0.701 5.001 4.320 -0.033 0.000 0.268 56 K C -1.152 175.321 176.600 -0.211 0.000 0.983 56 K CA -0.694 55.491 56.287 -0.169 0.000 0.893 56 K CB 1.884 34.314 32.500 -0.117 0.000 1.066 56 K HN 0.372 nan 8.250 nan 0.000 0.450 57 I N 2.496 122.985 120.570 -0.136 0.000 2.355 57 I HA 0.341 4.491 4.170 -0.033 0.000 0.288 57 I C 0.131 176.218 176.117 -0.051 0.000 0.999 57 I CA -0.270 60.969 61.300 -0.103 0.000 1.163 57 I CB 0.862 38.835 38.000 -0.044 0.000 1.316 57 I HN 0.950 nan 8.210 nan 0.000 0.454 58 G N 5.838 114.611 108.800 -0.046 0.000 2.482 58 G HA2 0.702 4.642 3.960 -0.033 0.000 0.317 58 G HA3 0.702 4.642 3.960 -0.033 0.000 0.317 58 G C -0.922 173.977 174.900 -0.001 0.000 1.241 58 G CA -0.722 44.362 45.100 -0.027 0.000 0.967 58 G HN 0.523 nan 8.290 nan 0.000 0.482 59 R N 0.062 120.563 120.500 0.001 0.000 2.476 59 R HA 0.644 4.964 4.340 -0.033 0.000 0.305 59 R C 0.490 176.791 176.300 0.002 0.000 0.965 59 R CA -0.684 55.422 56.100 0.010 0.000 0.867 59 R CB 1.032 31.341 30.300 0.016 0.000 1.176 59 R HN 0.722 nan 8.270 nan 0.000 0.447 60 R N 2.205 122.706 120.500 0.002 0.000 2.537 60 R HA 0.468 4.788 4.340 -0.033 0.000 0.280 60 R C 0.047 176.345 176.300 -0.002 0.000 1.058 60 R CA 0.625 56.723 56.100 -0.003 0.000 1.057 60 R CB 0.034 30.332 30.300 -0.002 0.000 0.973 60 R HN 0.771 nan 8.270 nan 0.000 0.438 61 A N 3.547 126.364 122.820 -0.005 0.000 2.259 61 A HA 0.594 4.894 4.320 -0.033 0.000 0.278 61 A C -1.028 176.553 177.584 -0.005 0.000 1.107 61 A CA -0.936 51.098 52.037 -0.005 0.000 0.828 61 A CB 0.153 19.149 19.000 -0.008 0.000 1.111 61 A HN 0.654 nan 8.150 nan 0.000 0.498 62 P HA -0.087 nan 4.420 nan 0.000 0.218 62 P C 0.700 177.997 177.300 -0.005 0.000 1.147 62 P CA 2.088 65.185 63.100 -0.005 0.000 0.827 62 P CB -0.444 31.253 31.700 -0.006 0.000 0.778 67 N N 4.323 123.015 118.700 -0.012 0.000 2.400 67 N HA 0.416 5.136 4.740 -0.033 0.000 0.288 67 N C -0.459 175.044 175.510 -0.011 0.000 1.024 67 N CA -0.639 52.404 53.050 -0.011 0.000 0.894 67 N CB 1.366 39.849 38.487 -0.007 0.000 1.173 67 N HN 0.265 nan 8.380 nan 0.000 0.487 68 L N 2.040 123.255 121.223 -0.014 0.000 2.349 68 L HA 0.226 4.547 4.340 -0.033 0.000 0.275 68 L C 0.873 177.741 176.870 -0.003 0.000 1.115 68 L CA -0.509 54.321 54.840 -0.015 0.000 0.820 68 L CB 0.847 42.894 42.059 -0.021 0.000 1.135 68 L HN 0.643 nan 8.230 nan 0.000 0.445 69 L N 1.053 122.277 121.223 0.002 0.000 2.388 69 L HA 0.243 4.563 4.340 -0.033 0.000 0.209 69 L C 0.819 177.702 176.870 0.021 0.000 1.061 69 L CA 0.472 55.321 54.840 0.015 0.000 0.834 69 L CB 0.435 42.507 42.059 0.023 0.000 1.029 69 L HN 0.673 nan 8.230 nan 0.000 0.473 70 T N -1.087 113.477 114.554 0.017 0.000 2.749 70 T HA 0.494 4.824 4.350 -0.033 0.000 0.310 70 T C -1.571 173.147 174.700 0.030 0.000 1.496 70 T CA -0.526 61.593 62.100 0.033 0.000 1.006 70 T CB 1.470 70.363 68.868 0.043 0.000 1.457 70 T HN -0.207 nan 8.240 nan 0.000 0.497 74 P HA 0.274 nan 4.420 nan 0.000 0.261 74 P C 0.429 177.809 177.300 0.134 0.000 1.183 74 P CA 1.620 64.814 63.100 0.156 0.000 0.761 74 P CB 1.072 32.849 31.700 0.129 0.000 0.785 75 S N -0.427 115.349 115.700 0.126 0.000 2.044 75 S HA -0.123 4.327 4.470 -0.033 0.000 0.248 75 S C 0.393 175.076 174.600 0.138 0.000 1.146 75 S CA 0.909 59.182 58.200 0.122 0.000 1.370 75 S CB -1.658 61.598 63.200 0.093 0.000 1.698 75 S HN 0.548 nan 8.310 nan 0.000 0.578 76 D N 1.081 121.578 120.400 0.162 0.000 2.344 76 D HA 0.511 5.131 4.640 -0.033 0.000 0.244 76 D C 0.150 176.582 176.300 0.219 0.000 1.134 76 D CA 0.094 54.201 54.000 0.178 0.000 0.930 76 D CB 0.516 41.433 40.800 0.195 0.000 1.175 76 D HN 0.477 nan 8.370 nan 0.000 0.437 77 M N 2.101 121.827 119.600 0.209 0.000 2.321 77 M HA 0.487 4.947 4.480 -0.033 0.000 0.315 77 M C -1.799 174.667 176.300 0.277 0.000 1.052 77 M CA -0.691 54.713 55.300 0.173 0.000 0.936 77 M CB 1.101 33.758 32.600 0.095 0.000 1.639 77 M HN 0.357 nan 8.290 nan 0.000 0.433 78 F N 1.910 121.967 119.950 0.179 0.000 2.620 78 F HA 0.913 5.417 4.527 -0.038 0.000 0.320 78 F C 0.463 176.441 175.800 0.297 0.000 1.069 78 F CA -0.337 57.787 58.000 0.207 0.000 0.953 78 F CB 1.270 40.380 39.000 0.184 0.000 1.322 78 F HN 0.807 nan 8.300 nan 0.000 0.479 79 G N 1.052 110.113 108.800 0.436 0.000 2.147 79 G HA2 -0.287 3.654 3.960 -0.033 0.000 0.244 79 G HA3 -0.287 3.654 3.960 -0.033 0.000 0.244 79 G C 0.648 175.486 174.900 -0.103 0.000 1.005 79 G CA 0.475 45.689 45.100 0.189 0.000 0.713 79 G HN 1.096 nan 8.290 nan 0.000 0.515 80 E N 0.282 120.409 120.200 -0.121 0.000 2.385 80 E HA 0.090 4.420 4.350 -0.033 0.000 0.194 80 E C 2.454 178.806 176.600 -0.415 0.000 1.013 80 E CA 0.433 56.577 56.400 -0.427 0.000 0.866 80 E CB -0.389 29.112 29.700 -0.333 0.000 0.832 80 E HN 0.537 nan 8.360 nan 0.000 0.500 81 L N 1.717 122.877 121.223 -0.106 0.000 1.989 81 L HA -0.183 4.137 4.340 -0.033 0.000 0.211 81 L C 2.560 179.385 176.870 -0.074 0.000 1.071 81 L CA 2.077 56.910 54.840 -0.012 0.000 0.749 81 L CB -0.826 41.252 42.059 0.032 0.000 0.890 81 L HN 0.146 nan 8.230 nan 0.000 0.431 82 S N -0.511 115.108 115.700 -0.135 0.000 2.515 82 S HA -0.054 4.396 4.470 -0.033 0.000 0.231 82 S C 1.707 176.216 174.600 -0.152 0.000 0.987 82 S CA 0.634 58.757 58.200 -0.129 0.000 0.936 82 S CB -0.245 62.862 63.200 -0.155 0.000 0.766 82 S HN 0.187 nan 8.310 nan 0.000 0.528 83 I N 0.729 121.142 120.570 -0.263 0.000 2.400 83 I HA 0.122 4.273 4.170 -0.033 0.000 0.248 83 I C 1.639 177.665 176.117 -0.151 0.000 1.109 83 I CA 0.601 61.732 61.300 -0.282 0.000 1.425 83 I CB -0.683 37.044 38.000 -0.455 0.000 1.094 83 I HN 0.158 nan 8.210 nan 0.000 0.425 84 F N 0.007 119.942 119.950 -0.025 0.000 2.234 84 F HA 0.037 4.545 4.527 -0.032 0.000 0.296 84 F C 0.986 176.778 175.800 -0.013 0.000 1.089 84 F CA 0.325 58.316 58.000 -0.016 0.000 1.343 84 F CB -0.553 38.442 39.000 -0.009 0.000 1.040 84 F HN 0.022 nan 8.300 nan 0.000 0.498 85 D N 0.238 120.725 120.400 0.145 0.000 2.412 85 D HA 0.270 4.890 4.640 -0.033 0.000 0.276 85 D C -2.853 173.463 176.300 0.026 0.000 1.196 85 D CA -2.474 51.573 54.000 0.078 0.000 0.905 85 D CB 0.655 41.500 40.800 0.075 0.000 1.081 85 D HN -0.184 nan 8.370 nan 0.000 0.502 86 P HA 0.302 nan 4.420 nan 0.000 0.259 86 P C 0.108 177.399 177.300 -0.016 0.000 1.163 86 P CA 0.476 63.568 63.100 -0.014 0.000 0.760 86 P CB 0.882 32.578 31.700 -0.007 0.000 0.762 87 G N 3.262 112.042 108.800 -0.032 0.000 2.342 87 G HA2 0.451 4.391 3.960 -0.033 0.000 0.297 87 G HA3 0.451 4.391 3.960 -0.033 0.000 0.297 87 G C -3.401 171.470 174.900 -0.048 0.000 1.313 87 G CA -0.853 44.230 45.100 -0.029 0.000 0.830 87 G HN 0.197 nan 8.290 nan 0.000 0.506 88 P HA 0.431 nan 4.420 nan 0.000 0.276 88 P C -0.453 176.805 177.300 -0.070 0.000 1.252 88 P CA -0.692 62.377 63.100 -0.052 0.000 0.802 88 P CB 0.481 32.165 31.700 -0.027 0.000 1.035 89 R N 0.679 121.117 120.500 -0.104 0.000 2.538 89 R HA 0.066 4.386 4.340 -0.033 0.000 0.282 89 R C 1.252 177.537 176.300 -0.024 0.000 1.009 89 R CA 0.481 56.505 56.100 -0.128 0.000 1.063 89 R CB -0.926 29.266 30.300 -0.180 0.000 0.945 89 R HN 0.590 nan 8.270 nan 0.000 0.414 90 T N -2.261 112.295 114.554 0.004 0.000 3.148 90 T HA 0.026 4.356 4.350 -0.033 0.000 0.253 90 T C 0.805 175.541 174.700 0.060 0.000 1.134 90 T CA 0.446 62.565 62.100 0.032 0.000 1.051 90 T CB -0.018 68.873 68.868 0.038 0.000 0.959 90 T HN 0.615 nan 8.240 nan 0.000 0.525 91 S N -0.671 115.091 115.700 0.103 0.000 2.655 91 S HA 0.585 5.035 4.470 -0.033 0.000 0.266 91 S C -1.198 173.524 174.600 0.202 0.000 1.149 91 S CA -0.982 57.288 58.200 0.116 0.000 0.818 91 S CB 1.227 64.483 63.200 0.092 0.000 1.130 91 S HN 0.151 nan 8.310 nan 0.000 0.476 92 S N 0.353 116.123 115.700 0.118 0.000 2.617 92 S HA 0.839 5.289 4.470 -0.033 0.000 0.283 92 S C -0.223 174.319 174.600 -0.097 0.000 1.189 92 S CA -0.274 57.972 58.200 0.076 0.000 1.036 92 S CB 1.230 64.415 63.200 -0.025 0.000 1.014 92 S HN 1.280 nan 8.310 nan 0.000 0.522 93 A N 2.028 124.588 122.820 -0.434 0.000 2.319 93 A HA 0.700 5.000 4.320 -0.033 0.000 0.310 93 A C -0.448 176.746 177.584 -0.651 0.000 1.152 93 A CA -0.649 50.955 52.037 -0.721 0.000 0.783 93 A CB 0.698 18.919 19.000 -1.298 0.000 1.184 93 A HN 0.633 nan 8.150 nan 0.000 0.474 94 T N 2.167 116.431 114.554 -0.483 0.000 2.881 94 T HA 0.512 4.842 4.350 -0.033 0.000 0.291 94 T C 0.251 174.766 174.700 -0.308 0.000 0.990 94 T CA -0.245 61.637 62.100 -0.363 0.000 0.976 94 T CB 1.209 69.931 68.868 -0.243 0.000 0.970 94 T HN 0.920 nan 8.240 nan 0.000 0.438 95 T N 0.663 115.060 114.554 -0.261 0.000 2.930 95 T HA 0.344 4.675 4.350 -0.033 0.000 0.306 95 T C 1.400 176.034 174.700 -0.110 0.000 1.045 95 T CA -0.550 61.451 62.100 -0.166 0.000 1.134 95 T CB 0.120 68.947 68.868 -0.069 0.000 0.961 95 T HN 0.682 nan 8.240 nan 0.000 0.545 96 I N -0.777 119.738 120.570 -0.092 0.000 4.139 96 I HA 0.259 4.409 4.170 -0.033 0.000 0.320 96 I C 0.782 176.869 176.117 -0.050 0.000 1.290 96 I CA -0.530 60.728 61.300 -0.070 0.000 1.253 96 I CB 0.203 38.159 38.000 -0.073 0.000 1.122 96 I HN 0.762 nan 8.210 nan 0.000 0.421 97 T N -1.461 113.066 114.554 -0.046 0.000 2.905 97 T HA 0.422 4.752 4.350 -0.033 0.000 0.283 97 T C -0.180 174.523 174.700 0.004 0.000 1.031 97 T CA -0.601 61.483 62.100 -0.027 0.000 1.002 97 T CB 1.724 70.570 68.868 -0.037 0.000 1.200 97 T HN 0.155 nan 8.240 nan 0.000 0.560 98 E N -0.059 120.150 120.200 0.015 0.000 2.414 98 E HA 0.395 4.725 4.350 -0.033 0.000 0.263 98 E C -0.999 175.639 176.600 0.063 0.000 1.000 98 E CA -0.149 56.275 56.400 0.040 0.000 0.914 98 E CB 0.654 30.369 29.700 0.024 0.000 0.948 98 E HN 0.381 nan 8.360 nan 0.000 0.444 99 V N 4.320 124.303 119.914 0.114 0.000 2.588 99 V HA 0.365 4.465 4.120 -0.033 0.000 0.304 99 V C -0.280 175.896 176.094 0.137 0.000 1.042 99 V CA -0.725 61.670 62.300 0.159 0.000 0.877 99 V CB 1.869 33.842 31.823 0.251 0.000 0.996 99 V HN 0.585 nan 8.190 nan 0.000 0.425 100 R N 3.241 123.806 120.500 0.108 0.000 2.343 100 R HA 0.831 5.151 4.340 -0.033 0.000 0.320 100 R C -0.712 175.653 176.300 0.107 0.000 0.956 100 R CA -0.142 55.990 56.100 0.052 0.000 0.836 100 R CB 1.529 31.852 30.300 0.038 0.000 1.151 100 R HN 0.895 nan 8.270 nan 0.000 0.450 101 A N 3.345 126.224 122.820 0.099 0.000 2.515 101 A HA 0.615 4.915 4.320 -0.033 0.000 0.296 101 A C -1.664 176.001 177.584 0.135 0.000 1.094 101 A CA -0.685 51.471 52.037 0.200 0.000 0.718 101 A CB 2.275 21.531 19.000 0.427 0.000 1.307 101 A HN 0.498 nan 8.150 nan 0.000 0.408 102 V N 1.401 121.400 119.914 0.141 0.000 2.540 102 V HA 0.778 4.878 4.120 -0.033 0.000 0.302 102 V C -0.080 176.031 176.094 0.030 0.000 1.035 102 V CA 0.337 62.676 62.300 0.065 0.000 0.873 102 V CB 1.879 33.722 31.823 0.033 0.000 0.992 102 V HN 1.596 nan 8.190 nan 0.000 0.428 103 S N 7.336 122.993 115.700 -0.072 0.000 2.600 103 S HA 0.907 5.357 4.470 -0.033 0.000 0.300 103 S C -0.709 173.738 174.600 -0.256 0.000 1.087 103 S CA -0.809 57.203 58.200 -0.314 0.000 0.965 103 S CB 1.982 64.822 63.200 -0.600 0.000 1.089 103 S HN 1.255 nan 8.310 nan 0.000 0.496 104 M N 0.580 119.994 119.600 -0.310 0.000 2.470 104 M HA 0.610 5.070 4.480 -0.033 0.000 0.285 104 M C -1.902 174.268 176.300 -0.217 0.000 1.213 104 M CA -0.738 54.434 55.300 -0.213 0.000 0.901 104 M CB 2.027 34.528 32.600 -0.165 0.000 1.718 104 M HN 0.676 nan 8.290 nan 0.000 0.469 105 D N 1.564 121.876 120.400 -0.146 0.000 2.466 105 D HA 0.306 4.926 4.640 -0.033 0.000 0.262 105 D C 0.710 176.956 176.300 -0.091 0.000 1.177 105 D CA -0.571 53.354 54.000 -0.125 0.000 1.035 105 D CB 0.974 41.723 40.800 -0.084 0.000 1.105 105 D HN 0.876 nan 8.370 nan 0.000 0.551 106 R N -0.384 120.070 120.500 -0.078 0.000 2.103 106 R HA -0.211 4.109 4.340 -0.033 0.000 0.242 106 R C 1.500 177.799 176.300 -0.002 0.000 1.142 106 R CA 1.856 57.931 56.100 -0.041 0.000 0.960 106 R CB -0.295 29.985 30.300 -0.034 0.000 0.858 106 R HN 0.608 nan 8.270 nan 0.000 0.439 107 D N -0.023 120.373 120.400 -0.006 0.000 2.078 107 D HA -0.164 4.456 4.640 -0.033 0.000 0.193 107 D C 1.656 177.975 176.300 0.032 0.000 0.990 107 D CA 1.876 55.883 54.000 0.013 0.000 0.827 107 D CB -0.181 40.622 40.800 0.005 0.000 0.975 107 D HN 0.345 nan 8.370 nan 0.000 0.451 108 A N 0.635 123.468 122.820 0.021 0.000 1.902 108 A HA -0.129 4.171 4.320 -0.033 0.000 0.217 108 A C 2.336 179.978 177.584 0.097 0.000 1.181 108 A CA 1.507 53.573 52.037 0.049 0.000 0.623 108 A CB -0.889 18.114 19.000 0.005 0.000 0.818 108 A HN 0.390 nan 8.150 nan 0.000 0.443 109 L N -0.068 121.190 121.223 0.059 0.000 1.989 109 L HA -0.187 4.134 4.340 -0.033 0.000 0.211 109 L C 2.432 179.399 176.870 0.161 0.000 1.071 109 L CA 2.271 57.176 54.840 0.108 0.000 0.749 109 L CB -0.631 41.464 42.059 0.059 0.000 0.890 109 L HN 0.365 nan 8.230 nan 0.000 0.431 110 R N -0.995 119.571 120.500 0.110 0.000 2.081 110 R HA -0.118 4.203 4.340 -0.033 0.000 0.235 110 R C 2.328 178.684 176.300 0.092 0.000 1.131 110 R CA 1.474 57.629 56.100 0.092 0.000 0.960 110 R CB -0.491 29.847 30.300 0.062 0.000 0.856 110 R HN 0.412 nan 8.270 nan 0.000 0.436 111 S N 0.155 115.919 115.700 0.107 0.000 2.351 111 S HA -0.211 4.239 4.470 -0.033 0.000 0.220 111 S C 1.368 176.060 174.600 0.154 0.000 1.035 111 S CA 1.195 59.462 58.200 0.113 0.000 1.031 111 S CB -0.447 62.825 63.200 0.121 0.000 0.928 111 S HN 0.536 nan 8.310 nan 0.000 0.433 112 W N 1.642 122.953 121.300 0.018 0.000 2.364 112 W HA -0.102 4.542 4.660 -0.027 0.000 0.281 112 W C 1.844 178.372 176.519 0.016 0.000 1.219 112 W CA 0.993 58.353 57.345 0.026 0.000 1.220 112 W CB -0.265 29.212 29.460 0.028 0.000 1.127 112 W HN 0.287 nan 8.180 nan 0.000 0.556 113 I N 0.523 121.139 120.570 0.076 0.000 2.480 113 I HA -0.178 3.972 4.170 -0.033 0.000 0.251 113 I C 2.621 178.698 176.117 -0.068 0.000 1.124 113 I CA 1.167 62.458 61.300 -0.014 0.000 1.444 113 I CB -0.574 37.464 38.000 0.063 0.000 1.098 113 I HN -0.110 nan 8.210 nan 0.000 0.428 114 A N 0.315 123.114 122.820 -0.035 0.000 1.917 114 A HA -0.348 3.952 4.320 -0.033 0.000 0.219 114 A C 1.876 179.410 177.584 -0.084 0.000 1.182 114 A CA 2.427 54.438 52.037 -0.043 0.000 0.633 114 A CB -0.909 18.080 19.000 -0.018 0.000 0.819 114 A HN 0.483 nan 8.150 nan 0.000 0.448 115 D N -1.061 119.261 120.400 -0.131 0.000 2.154 115 D HA -0.118 4.502 4.640 -0.033 0.000 0.190 115 D C 1.165 177.355 176.300 -0.183 0.000 1.003 115 D CA 2.361 56.246 54.000 -0.191 0.000 0.849 115 D CB -0.115 40.473 40.800 -0.354 0.000 0.942 115 D HN 0.613 nan 8.370 nan 0.000 0.446 116 R N -1.292 119.087 120.500 -0.201 0.000 2.522 116 R HA 0.422 4.743 4.340 -0.033 0.000 0.283 116 R C -2.499 173.731 176.300 -0.117 0.000 1.074 116 R CA -1.053 54.949 56.100 -0.163 0.000 0.925 116 R CB 0.989 31.162 30.300 -0.212 0.000 1.205 116 R HN -0.010 nan 8.270 nan 0.000 0.436 117 P HA -0.073 nan 4.420 nan 0.000 0.226 117 P C 1.034 178.300 177.300 -0.057 0.000 1.161 117 P CA 0.954 64.016 63.100 -0.063 0.000 0.804 117 P CB 0.543 32.212 31.700 -0.052 0.000 0.829 118 E N 0.872 121.039 120.200 -0.055 0.000 2.153 118 E HA -0.149 4.182 4.350 -0.033 0.000 0.194 118 E C 1.908 178.488 176.600 -0.033 0.000 0.988 118 E CA 1.080 57.457 56.400 -0.040 0.000 0.811 118 E CB -1.246 28.434 29.700 -0.032 0.000 0.746 118 E HN 0.271 nan 8.360 nan 0.000 0.466 119 I N 1.298 121.841 120.570 -0.044 0.000 2.315 119 I HA -0.213 3.938 4.170 -0.033 0.000 0.248 119 I C 2.557 178.661 176.117 -0.022 0.000 1.117 119 I CA 0.998 62.287 61.300 -0.017 0.000 1.404 119 I CB -0.235 37.753 38.000 -0.019 0.000 1.071 119 I HN 0.063 nan 8.210 nan 0.000 0.419 120 S N 0.326 115.998 115.700 -0.046 0.000 2.387 120 S HA -0.236 4.214 4.470 -0.033 0.000 0.230 120 S C 1.845 176.396 174.600 -0.083 0.000 1.035 120 S CA 1.561 59.718 58.200 -0.072 0.000 1.014 120 S CB -0.206 62.949 63.200 -0.074 0.000 0.836 120 S HN 0.466 nan 8.310 nan 0.000 0.466 121 E N 0.284 120.449 120.200 -0.058 0.000 2.107 121 E HA -0.095 4.235 4.350 -0.033 0.000 0.191 121 E C 2.433 179.008 176.600 -0.041 0.000 0.982 121 E CA 0.702 57.071 56.400 -0.051 0.000 0.809 121 E CB -0.047 29.631 29.700 -0.036 0.000 0.756 121 E HN 0.437 nan 8.360 nan 0.000 0.459 122 Q N 0.465 120.250 119.800 -0.024 0.000 2.084 122 Q HA -0.139 4.181 4.340 -0.033 0.000 0.202 122 Q C 2.400 178.393 176.000 -0.011 0.000 0.978 122 Q CA 0.994 56.793 55.803 -0.006 0.000 0.844 122 Q CB -0.197 28.549 28.738 0.014 0.000 0.898 122 Q HN 0.379 nan 8.270 nan 0.000 0.426 123 L N 0.189 121.393 121.223 -0.031 0.000 2.093 123 L HA -0.165 4.155 4.340 -0.033 0.000 0.208 123 L C 2.430 179.242 176.870 -0.096 0.000 1.085 123 L CA 0.708 55.520 54.840 -0.047 0.000 0.755 123 L CB -0.393 41.605 42.059 -0.101 0.000 0.904 123 L HN 0.183 nan 8.230 nan 0.000 0.435 124 L N -0.596 120.556 121.223 -0.118 0.000 2.093 124 L HA -0.199 4.121 4.340 -0.033 0.000 0.208 124 L C 2.820 179.658 176.870 -0.053 0.000 1.085 124 L CA 1.054 55.827 54.840 -0.111 0.000 0.755 124 L CB -0.426 41.573 42.059 -0.101 0.000 0.904 124 L HN 0.252 nan 8.230 nan 0.000 0.435 125 R N -0.076 120.405 120.500 -0.033 0.000 2.092 125 R HA -0.133 4.187 4.340 -0.033 0.000 0.231 125 R C 2.178 178.481 176.300 0.005 0.000 1.119 125 R CA 1.329 57.423 56.100 -0.011 0.000 0.970 125 R CB -0.116 30.181 30.300 -0.005 0.000 0.864 125 R HN 0.144 nan 8.270 nan 0.000 0.440 126 V N 1.681 121.604 119.914 0.015 0.000 2.255 126 V HA -0.283 3.817 4.120 -0.033 0.000 0.247 126 V C 2.402 178.523 176.094 0.046 0.000 1.051 126 V CA 1.873 64.198 62.300 0.041 0.000 1.018 126 V CB -0.478 31.387 31.823 0.069 0.000 0.641 126 V HN 0.342 nan 8.190 nan 0.000 0.445 127 L N 0.144 121.389 121.223 0.037 0.000 2.083 127 L HA -0.139 4.181 4.340 -0.033 0.000 0.209 127 L C 2.739 179.624 176.870 0.026 0.000 1.083 127 L CA 1.482 56.348 54.840 0.043 0.000 0.752 127 L CB -0.905 41.172 42.059 0.030 0.000 0.899 127 L HN 0.361 nan 8.230 nan 0.000 0.433 128 A N 0.164 122.990 122.820 0.009 0.000 1.902 128 A HA -0.229 4.071 4.320 -0.033 0.000 0.217 128 A C 2.470 180.062 177.584 0.014 0.000 1.181 128 A CA 1.638 53.679 52.037 0.007 0.000 0.623 128 A CB -0.551 18.447 19.000 -0.003 0.000 0.818 128 A HN 0.311 nan 8.150 nan 0.000 0.443 129 R N -0.691 119.819 120.500 0.017 0.000 2.081 129 R HA -0.112 4.208 4.340 -0.033 0.000 0.235 129 R C 2.414 178.730 176.300 0.027 0.000 1.131 129 R CA 1.621 57.733 56.100 0.019 0.000 0.960 129 R CB -0.207 30.105 30.300 0.020 0.000 0.856 129 R HN 0.501 nan 8.270 nan 0.000 0.436 130 R N -0.258 120.264 120.500 0.037 0.000 2.096 130 R HA -0.111 4.209 4.340 -0.033 0.000 0.235 130 R C 2.086 178.409 176.300 0.038 0.000 1.127 130 R CA 0.962 57.089 56.100 0.044 0.000 0.968 130 R CB -0.186 30.152 30.300 0.062 0.000 0.861 130 R HN 0.144 nan 8.270 nan 0.000 0.440 131 L N 0.895 122.138 121.223 0.033 0.000 2.044 131 L HA -0.104 4.216 4.340 -0.033 0.000 0.205 131 L C 2.407 179.291 176.870 0.025 0.000 1.075 131 L CA 1.645 56.502 54.840 0.029 0.000 0.747 131 L CB -0.848 41.225 42.059 0.024 0.000 0.903 131 L HN 0.120 nan 8.230 nan 0.000 0.435 132 R N -0.452 120.060 120.500 0.020 0.000 2.096 132 R HA -0.232 4.088 4.340 -0.033 0.000 0.240 132 R C 2.389 178.702 176.300 0.021 0.000 1.139 132 R CA 2.062 58.173 56.100 0.018 0.000 0.952 132 R CB -0.316 29.992 30.300 0.013 0.000 0.854 132 R HN 0.199 nan 8.270 nan 0.000 0.436 133 R N -0.374 120.139 120.500 0.023 0.000 2.115 133 R HA -0.025 4.296 4.340 -0.033 0.000 0.226 133 R C 2.052 178.370 176.300 0.030 0.000 1.100 133 R CA 1.759 57.874 56.100 0.024 0.000 0.980 133 R CB -0.158 30.157 30.300 0.024 0.000 0.875 133 R HN 0.271 nan 8.270 nan 0.000 0.445 134 T N 0.491 115.064 114.554 0.032 0.000 2.737 134 T HA -0.161 4.169 4.350 -0.033 0.000 0.269 134 T C 1.285 176.007 174.700 0.036 0.000 1.040 134 T CA 1.804 63.925 62.100 0.034 0.000 1.142 134 T CB -0.296 68.593 68.868 0.035 0.000 0.861 134 T HN 0.469 nan 8.240 nan 0.000 0.456 135 N N 0.591 119.312 118.700 0.036 0.000 2.084 135 N HA -0.149 4.571 4.740 -0.033 0.000 0.190 135 N C 2.459 177.999 175.510 0.051 0.000 1.030 135 N CA 1.311 54.386 53.050 0.042 0.000 0.849 135 N CB -0.381 38.127 38.487 0.036 0.000 1.012 135 N HN 0.584 nan 8.380 nan 0.000 0.423 136 N N 1.930 120.656 118.700 0.043 0.000 2.084 136 N HA -0.131 4.589 4.740 -0.033 0.000 0.190 136 N C 1.717 177.260 175.510 0.056 0.000 1.030 136 N CA 1.465 54.543 53.050 0.047 0.000 0.849 136 N CB -0.901 37.605 38.487 0.032 0.000 1.012 136 N HN 0.199 nan 8.380 nan 0.000 0.423 137 N N 0.010 118.737 118.700 0.046 0.000 2.166 137 N HA -0.027 4.694 4.740 -0.033 0.000 0.186 137 N C 1.729 177.267 175.510 0.047 0.000 1.019 137 N CA 0.787 53.864 53.050 0.044 0.000 0.856 137 N CB -0.355 38.154 38.487 0.036 0.000 0.993 137 N HN 0.518 nan 8.380 nan 0.000 0.426 138 L N 0.492 121.745 121.223 0.048 0.000 2.109 138 L HA -0.001 4.319 4.340 -0.033 0.000 0.207 138 L C 2.094 179.003 176.870 0.065 0.000 1.086 138 L CA 0.925 55.791 54.840 0.043 0.000 0.760 138 L CB -0.246 41.837 42.059 0.039 0.000 0.910 138 L HN 0.081 nan 8.230 nan 0.000 0.437 139 A N -0.804 122.086 122.820 0.116 0.000 1.930 139 A HA -0.202 4.098 4.320 -0.033 0.000 0.217 139 A C 1.900 179.630 177.584 0.244 0.000 1.175 139 A CA 1.742 53.922 52.037 0.239 0.000 0.627 139 A CB -0.534 18.604 19.000 0.231 0.000 0.815 139 A HN 0.405 nan 8.150 nan 0.000 0.443 140 D N 0.329 120.814 120.400 0.141 0.000 2.097 140 D HA -0.126 4.494 4.640 -0.033 0.000 0.195 140 D C 1.829 178.171 176.300 0.070 0.000 0.989 140 D CA 1.029 55.098 54.000 0.115 0.000 0.827 140 D CB -0.389 40.458 40.800 0.078 0.000 0.966 140 D HN 0.441 nan 8.370 nan 0.000 0.456 141 L N 0.330 121.572 121.223 0.032 0.000 2.353 141 L HA -0.085 4.235 4.340 -0.033 0.000 0.220 141 L C 2.158 178.983 176.870 -0.075 0.000 1.133 141 L CA 0.524 55.357 54.840 -0.011 0.000 0.798 141 L CB -0.140 41.911 42.059 -0.013 0.000 0.922 141 L HN 0.062 nan 8.230 nan 0.000 0.445 142 I N -2.450 118.037 120.570 -0.139 0.000 3.081 142 I HA -0.089 4.061 4.170 -0.033 0.000 0.274 142 I C 1.502 177.320 176.117 -0.497 0.000 1.178 142 I CA 0.935 61.983 61.300 -0.419 0.000 1.460 142 I CB 0.211 37.767 38.000 -0.740 0.000 1.137 142 I HN 0.079 nan 8.210 nan 0.000 0.443 143 F N -0.352 119.606 119.950 0.013 0.000 2.778 143 F HA 0.189 4.696 4.527 -0.033 0.000 0.314 143 F C 0.843 176.654 175.800 0.018 0.000 1.073 143 F CA -0.103 57.905 58.000 0.014 0.000 1.218 143 F CB 0.568 39.576 39.000 0.013 0.000 1.037 143 F HN -0.264 nan 8.300 nan 0.000 0.594 144 T N 2.100 116.759 114.554 0.175 0.000 2.837 144 T HA 0.185 4.515 4.350 -0.033 0.000 0.285 144 T C -0.357 174.392 174.700 0.083 0.000 0.984 144 T CA -0.761 61.413 62.100 0.122 0.000 1.049 144 T CB 1.005 69.937 68.868 0.106 0.000 0.947 144 T HN 0.073 nan 8.240 nan 0.000 0.472 145 D N 2.213 122.660 120.400 0.078 0.000 2.369 145 D HA 0.021 4.641 4.640 -0.033 0.000 0.241 145 D C 1.290 177.625 176.300 0.058 0.000 1.271 145 D CA -0.556 53.480 54.000 0.060 0.000 0.942 145 D CB 0.417 41.255 40.800 0.062 0.000 1.129 145 D HN 0.174 nan 8.370 nan 0.000 0.476 146 V N 0.911 120.848 119.914 0.038 0.000 2.229 146 V HA -0.120 3.980 4.120 -0.033 0.000 0.243 146 V C -0.723 175.398 176.094 0.045 0.000 1.042 146 V CA 1.901 64.218 62.300 0.028 0.000 1.000 146 V CB -1.572 30.251 31.823 0.001 0.000 0.637 146 V HN 0.558 nan 8.190 nan 0.000 0.446 147 P HA -0.184 nan 4.420 nan 0.000 0.216 147 P C 1.673 179.117 177.300 0.240 0.000 1.154 147 P CA 2.075 65.206 63.100 0.052 0.000 0.865 147 P CB -0.369 31.344 31.700 0.022 0.000 0.789 148 G N -0.137 108.781 108.800 0.198 0.000 2.442 148 G HA2 -0.256 3.684 3.960 -0.033 0.000 0.219 148 G HA3 -0.256 3.684 3.960 -0.033 0.000 0.219 148 G C 1.571 176.565 174.900 0.158 0.000 1.141 148 G CA 0.503 45.718 45.100 0.192 0.000 0.763 148 G HN 0.264 nan 8.290 nan 0.000 0.554 149 R N -0.152 120.421 120.500 0.121 0.000 2.148 149 R HA 0.042 4.362 4.340 -0.033 0.000 0.227 149 R C 2.548 178.917 176.300 0.114 0.000 1.103 149 R CA 0.763 56.921 56.100 0.097 0.000 0.983 149 R CB -0.393 29.947 30.300 0.067 0.000 0.874 149 R HN 0.324 nan 8.270 nan 0.000 0.451 150 V N 1.283 121.289 119.914 0.153 0.000 2.270 150 V HA -0.225 3.875 4.120 -0.033 0.000 0.245 150 V C 2.547 178.802 176.094 0.269 0.000 1.043 150 V CA 1.986 64.400 62.300 0.189 0.000 1.014 150 V CB -0.749 31.185 31.823 0.185 0.000 0.645 150 V HN 0.360 nan 8.190 nan 0.000 0.447 151 A N -0.027 123.023 122.820 0.385 0.000 1.908 151 A HA -0.320 3.980 4.320 -0.033 0.000 0.218 151 A C 2.258 179.900 177.584 0.096 0.000 1.181 151 A CA 2.535 54.696 52.037 0.207 0.000 0.627 151 A CB -0.512 18.535 19.000 0.078 0.000 0.818 151 A HN 0.527 nan 8.150 nan 0.000 0.445 152 K N -0.842 119.617 120.400 0.099 0.000 2.025 152 K HA -0.189 4.111 4.320 -0.033 0.000 0.207 152 K C 2.301 178.935 176.600 0.057 0.000 1.049 152 K CA 1.759 58.081 56.287 0.059 0.000 0.933 152 K CB -0.222 32.315 32.500 0.061 0.000 0.714 152 K HN 0.402 nan 8.250 nan 0.000 0.438 153 Q N 0.624 120.467 119.800 0.072 0.000 2.084 153 Q HA -0.054 4.266 4.340 -0.033 0.000 0.202 153 Q C 1.866 177.905 176.000 0.066 0.000 0.978 153 Q CA 1.604 57.442 55.803 0.060 0.000 0.844 153 Q CB -0.228 28.542 28.738 0.053 0.000 0.898 153 Q HN 0.409 nan 8.270 nan 0.000 0.426 154 L N -0.399 120.876 121.223 0.085 0.000 2.042 154 L HA -0.221 4.099 4.340 -0.033 0.000 0.210 154 L C 2.291 179.206 176.870 0.075 0.000 1.076 154 L CA 1.218 56.115 54.840 0.095 0.000 0.749 154 L CB -0.511 41.622 42.059 0.123 0.000 0.893 154 L HN 0.299 nan 8.230 nan 0.000 0.432 155 L N -1.191 120.060 121.223 0.046 0.000 2.109 155 L HA -0.186 4.134 4.340 -0.033 0.000 0.207 155 L C 2.593 179.473 176.870 0.016 0.000 1.086 155 L CA 0.880 55.732 54.840 0.021 0.000 0.760 155 L CB -0.422 41.633 42.059 -0.006 0.000 0.910 155 L HN 0.284 nan 8.230 nan 0.000 0.437 156 Q N 0.185 119.997 119.800 0.021 0.000 2.096 156 Q HA -0.199 4.121 4.340 -0.033 0.000 0.204 156 Q C 2.335 178.336 176.000 0.002 0.000 0.982 156 Q CA 1.603 57.410 55.803 0.007 0.000 0.850 156 Q CB -0.097 28.651 28.738 0.017 0.000 0.901 156 Q HN 0.476 nan 8.270 nan 0.000 0.422 157 L N -0.533 120.728 121.223 0.062 0.000 2.093 157 L HA -0.124 4.196 4.340 -0.033 0.000 0.208 157 L C 2.418 179.358 176.870 0.117 0.000 1.085 157 L CA 0.778 55.702 54.840 0.140 0.000 0.755 157 L CB -0.549 41.656 42.059 0.242 0.000 0.904 157 L HN 0.218 nan 8.230 nan 0.000 0.435 158 A N 0.326 123.198 122.820 0.086 0.000 1.908 158 A HA -0.257 4.044 4.320 -0.033 0.000 0.218 158 A C 2.394 179.986 177.584 0.014 0.000 1.181 158 A CA 2.069 54.148 52.037 0.070 0.000 0.627 158 A CB -0.728 18.303 19.000 0.051 0.000 0.818 158 A HN 0.499 nan 8.150 nan 0.000 0.445 159 Q N -0.832 118.951 119.800 -0.028 0.000 2.297 159 Q HA -0.019 4.301 4.340 -0.033 0.000 0.204 159 Q C 1.968 177.891 176.000 -0.129 0.000 0.962 159 Q CA 1.406 57.175 55.803 -0.058 0.000 0.879 159 Q CB -0.675 28.032 28.738 -0.051 0.000 0.947 159 Q HN 0.806 nan 8.270 nan 0.000 0.462 160 R N -0.914 119.433 120.500 -0.255 0.000 2.128 160 R HA 0.259 4.579 4.340 -0.033 0.000 0.211 160 R C 0.750 176.662 176.300 -0.647 0.000 1.067 160 R CA 1.339 57.101 56.100 -0.562 0.000 1.010 160 R CB 0.223 29.976 30.300 -0.912 0.000 0.922 160 R HN 0.494 nan 8.270 nan 0.000 0.457 161 F N -0.859 119.119 119.950 0.047 0.000 2.798 161 F HA 0.469 4.977 4.527 -0.031 0.000 0.328 161 F C 0.898 176.722 175.800 0.041 0.000 1.098 161 F CA -0.420 57.608 58.000 0.047 0.000 1.172 161 F CB 0.205 39.238 39.000 0.054 0.000 1.072 161 F HN -0.008 nan 8.300 nan 0.000 0.555 162 G N 0.802 109.695 108.800 0.155 0.000 2.491 162 G HA2 0.397 4.337 3.960 -0.033 0.000 0.242 162 G HA3 0.397 4.337 3.960 -0.033 0.000 0.242 162 G C -0.197 174.753 174.900 0.084 0.000 1.266 162 G CA 0.311 45.477 45.100 0.111 0.000 0.844 162 G HN 0.126 nan 8.290 nan 0.000 0.571 163 T N 0.049 114.646 114.554 0.071 0.000 2.883 163 T HA 0.421 4.751 4.350 -0.033 0.000 0.296 163 T C -0.654 174.070 174.700 0.040 0.000 1.117 163 T CA -0.753 61.379 62.100 0.053 0.000 1.006 163 T CB 1.848 70.749 68.868 0.055 0.000 1.191 163 T HN 0.332 nan 8.240 nan 0.000 0.508 164 Q N 2.244 122.063 119.800 0.031 0.000 2.286 164 Q HA 0.244 4.564 4.340 -0.033 0.000 0.267 164 Q C -0.359 175.654 176.000 0.023 0.000 1.028 164 Q CA 0.326 56.143 55.803 0.024 0.000 0.901 164 Q CB 1.039 29.788 28.738 0.019 0.000 1.183 164 Q HN 0.794 nan 8.270 nan 0.000 0.392 165 E N 1.169 121.382 120.200 0.021 0.000 2.593 165 E HA 0.356 4.686 4.350 -0.033 0.000 0.232 165 E C -0.215 176.395 176.600 0.016 0.000 1.026 165 E CA -0.392 56.019 56.400 0.019 0.000 0.772 165 E CB 0.147 29.860 29.700 0.020 0.000 1.310 165 E HN 0.803 nan 8.360 nan 0.000 0.413 166 G N 3.138 111.946 108.800 0.014 0.000 2.371 166 G HA2 -0.204 3.736 3.960 -0.033 0.000 0.299 166 G HA3 -0.204 3.736 3.960 -0.033 0.000 0.299 166 G C 0.787 175.694 174.900 0.012 0.000 1.014 166 G CA 0.458 45.566 45.100 0.012 0.000 1.097 166 G HN 1.365 nan 8.290 nan 0.000 0.512 167 G N -2.297 106.510 108.800 0.011 0.000 2.289 167 G HA2 0.412 4.352 3.960 -0.033 0.000 0.280 167 G HA3 0.412 4.352 3.960 -0.033 0.000 0.280 167 G C 0.493 175.400 174.900 0.011 0.000 1.089 167 G CA 0.893 45.999 45.100 0.009 0.000 0.939 167 G HN 2.731 nan 8.290 nan 0.000 0.499 168 A N -0.980 121.849 122.820 0.014 0.000 2.490 168 A HA 0.865 5.165 4.320 -0.033 0.000 0.292 168 A C -0.622 176.975 177.584 0.022 0.000 1.047 168 A CA -0.214 51.833 52.037 0.018 0.000 0.632 168 A CB 0.608 19.622 19.000 0.024 0.000 1.323 168 A HN 1.905 nan 8.150 nan 0.000 0.448 169 L N -1.221 120.019 121.223 0.027 0.000 2.341 169 L HA 0.972 5.293 4.340 -0.033 0.000 0.278 169 L C -0.284 176.613 176.870 0.046 0.000 1.005 169 L CA -0.842 54.019 54.840 0.035 0.000 0.818 169 L CB 1.622 43.701 42.059 0.034 0.000 1.259 169 L HN 0.755 nan 8.230 nan 0.000 0.418 170 R N 3.020 123.547 120.500 0.046 0.000 2.202 170 R HA 0.522 4.842 4.340 -0.033 0.000 0.334 170 R C -1.323 175.017 176.300 0.067 0.000 1.036 170 R CA -0.315 55.813 56.100 0.047 0.000 0.878 170 R CB 1.219 31.538 30.300 0.032 0.000 1.067 170 R HN 0.643 nan 8.270 nan 0.000 0.457 171 V N 5.304 125.267 119.914 0.082 0.000 2.239 171 V HA 0.232 4.332 4.120 -0.033 0.000 0.267 171 V C -0.273 175.866 176.094 0.076 0.000 1.056 171 V CA -0.613 61.763 62.300 0.127 0.000 0.830 171 V CB 1.087 33.013 31.823 0.171 0.000 1.090 171 V HN 0.832 nan 8.190 nan 0.000 0.459 172 T N 3.973 118.537 114.554 0.016 0.000 2.776 172 T HA 0.154 4.484 4.350 -0.033 0.000 0.292 172 T C 1.045 175.643 174.700 -0.171 0.000 0.921 172 T CA 0.059 62.083 62.100 -0.127 0.000 1.038 172 T CB -0.077 68.728 68.868 -0.105 0.000 0.910 172 T HN 0.925 nan 8.240 nan 0.000 0.536 173 H N 0.569 119.605 119.070 -0.057 0.000 2.595 173 H HA 0.265 4.801 4.556 -0.033 0.000 0.265 173 H C 0.605 175.837 175.328 -0.160 0.000 0.953 173 H CA -0.282 55.697 56.048 -0.115 0.000 1.197 173 H CB 0.099 29.864 29.762 0.004 0.000 1.438 173 H HN 0.524 nan 8.280 nan 0.000 0.531 174 D N 0.022 120.346 120.400 -0.126 0.000 3.059 174 D HA -0.161 4.459 4.640 -0.033 0.000 0.220 174 D C -0.605 175.762 176.300 0.112 0.000 1.169 174 D CA 0.838 54.817 54.000 -0.034 0.000 0.902 174 D CB -1.349 39.389 40.800 -0.104 0.000 1.116 174 D HN 0.424 nan 8.370 nan 0.000 0.417 175 L N 0.642 122.099 121.223 0.390 0.000 2.334 175 L HA 0.375 4.695 4.340 -0.033 0.000 0.275 175 L C 1.625 178.576 176.870 0.135 0.000 1.036 175 L CA -0.710 54.226 54.840 0.160 0.000 0.807 175 L CB 1.578 43.632 42.059 -0.008 0.000 1.231 175 L HN -0.067 nan 8.230 nan 0.000 0.438 176 T N -1.570 113.013 114.554 0.047 0.000 2.667 176 T HA 0.056 4.386 4.350 -0.033 0.000 0.305 176 T C 0.821 175.530 174.700 0.015 0.000 1.022 176 T CA -0.282 61.840 62.100 0.036 0.000 0.995 176 T CB 0.650 69.523 68.868 0.009 0.000 1.026 176 T HN 0.629 nan 8.240 nan 0.000 0.527 177 Q N -0.188 119.619 119.800 0.013 0.000 2.079 177 Q HA -0.117 4.203 4.340 -0.033 0.000 0.200 177 Q C 2.426 178.415 176.000 -0.019 0.000 0.974 177 Q CA 1.677 57.477 55.803 -0.004 0.000 0.840 177 Q CB -0.200 28.540 28.738 0.003 0.000 0.898 177 Q HN 0.922 nan 8.270 nan 0.000 0.430 178 E N 1.244 121.435 120.200 -0.015 0.000 2.085 178 E HA -0.243 4.088 4.350 -0.033 0.000 0.194 178 E C 1.556 178.141 176.600 -0.026 0.000 0.994 178 E CA 1.376 57.765 56.400 -0.019 0.000 0.801 178 E CB 0.124 29.814 29.700 -0.016 0.000 0.743 178 E HN 0.349 nan 8.360 nan 0.000 0.453 179 E N 0.235 120.418 120.200 -0.029 0.000 2.106 179 E HA -0.153 4.177 4.350 -0.033 0.000 0.192 179 E C 2.208 178.778 176.600 -0.049 0.000 0.984 179 E CA 1.178 57.557 56.400 -0.036 0.000 0.806 179 E CB -0.093 29.587 29.700 -0.034 0.000 0.750 179 E HN 0.407 nan 8.360 nan 0.000 0.458 180 I N 1.230 121.758 120.570 -0.070 0.000 2.163 180 I HA -0.293 3.857 4.170 -0.033 0.000 0.243 180 I C 2.555 178.645 176.117 -0.044 0.000 1.085 180 I CA 1.060 62.310 61.300 -0.084 0.000 1.347 180 I CB -0.357 37.570 38.000 -0.121 0.000 1.044 180 I HN 0.098 nan 8.210 nan 0.000 0.408 181 A N 0.031 122.830 122.820 -0.034 0.000 1.933 181 A HA -0.248 4.053 4.320 -0.033 0.000 0.218 181 A C 2.225 179.798 177.584 -0.019 0.000 1.175 181 A CA 1.508 53.531 52.037 -0.024 0.000 0.628 181 A CB -0.564 18.423 19.000 -0.023 0.000 0.814 181 A HN 0.480 nan 8.150 nan 0.000 0.444 182 Q N -1.381 118.405 119.800 -0.022 0.000 2.297 182 Q HA -0.026 4.294 4.340 -0.033 0.000 0.204 182 Q C 1.802 177.793 176.000 -0.014 0.000 0.962 182 Q CA 0.751 56.543 55.803 -0.019 0.000 0.879 182 Q CB -0.106 28.618 28.738 -0.022 0.000 0.947 182 Q HN 0.524 nan 8.270 nan 0.000 0.462 183 L N -0.730 120.484 121.223 -0.016 0.000 2.127 183 L HA -0.074 4.247 4.340 -0.033 0.000 0.203 183 L C 1.940 178.812 176.870 0.003 0.000 1.080 183 L CA 1.230 56.066 54.840 -0.006 0.000 0.768 183 L CB -0.270 41.782 42.059 -0.011 0.000 0.924 183 L HN -0.001 nan 8.230 nan 0.000 0.444 184 V N -0.102 119.813 119.914 0.002 0.000 2.667 184 V HA 0.066 4.166 4.120 -0.033 0.000 0.252 184 V C 1.713 177.811 176.094 0.008 0.000 1.065 184 V CA 1.204 63.511 62.300 0.011 0.000 1.083 184 V CB -0.999 30.831 31.823 0.013 0.000 0.692 184 V HN 0.693 nan 8.190 nan 0.000 0.468 185 G N -0.539 108.261 108.800 -0.000 0.000 2.132 185 G HA2 0.003 3.943 3.960 -0.033 0.000 0.228 185 G HA3 0.003 3.943 3.960 -0.033 0.000 0.228 185 G C 0.015 174.911 174.900 -0.007 0.000 1.000 185 G CA 0.357 45.455 45.100 -0.003 0.000 0.693 185 G HN 1.128 nan 8.290 nan 0.000 0.515 186 A N -0.706 122.109 122.820 -0.008 0.000 2.483 186 A HA 0.984 5.284 4.320 -0.033 0.000 0.286 186 A C 0.583 178.157 177.584 -0.016 0.000 1.207 186 A CA 0.606 52.636 52.037 -0.012 0.000 0.764 186 A CB 0.856 19.849 19.000 -0.012 0.000 1.341 186 A HN 1.935 nan 8.150 nan 0.000 0.428 187 S N -0.902 114.787 115.700 -0.019 0.000 2.580 187 S HA 0.456 4.906 4.470 -0.033 0.000 0.274 187 S C 1.500 176.086 174.600 -0.023 0.000 1.329 187 S CA 0.665 58.853 58.200 -0.020 0.000 1.036 187 S CB 1.191 64.379 63.200 -0.021 0.000 0.919 187 S HN 1.707 nan 8.310 nan 0.000 0.515 188 R N 1.541 122.028 120.500 -0.022 0.000 2.105 188 R HA -0.019 4.302 4.340 -0.033 0.000 0.239 188 R C 2.597 178.881 176.300 -0.026 0.000 1.135 188 R CA 2.693 58.779 56.100 -0.022 0.000 0.967 188 R CB -2.356 27.933 30.300 -0.019 0.000 0.861 188 R HN 1.063 nan 8.270 nan 0.000 0.442 189 E N 0.555 120.739 120.200 -0.027 0.000 2.031 189 E HA -0.179 4.151 4.350 -0.033 0.000 0.193 189 E C 2.375 178.950 176.600 -0.041 0.000 0.994 189 E CA 2.039 58.421 56.400 -0.031 0.000 0.800 189 E CB -1.403 28.280 29.700 -0.028 0.000 0.752 189 E HN 0.784 nan 8.360 nan 0.000 0.447 190 T N 0.127 114.657 114.554 -0.040 0.000 2.708 190 T HA -0.146 4.184 4.350 -0.033 0.000 0.266 190 T C 2.175 176.837 174.700 -0.063 0.000 1.037 190 T CA 1.510 63.580 62.100 -0.050 0.000 1.146 190 T CB -0.651 68.194 68.868 -0.039 0.000 0.865 190 T HN 0.212 nan 8.240 nan 0.000 0.435 191 V N 2.807 122.691 119.914 -0.050 0.000 2.332 191 V HA -0.214 3.887 4.120 -0.033 0.000 0.248 191 V C 2.596 178.649 176.094 -0.067 0.000 1.055 191 V CA 1.796 64.064 62.300 -0.053 0.000 1.038 191 V CB -0.863 30.941 31.823 -0.033 0.000 0.651 191 V HN 0.438 nan 8.190 nan 0.000 0.450 192 N N 0.769 119.437 118.700 -0.053 0.000 2.069 192 N HA -0.179 4.541 4.740 -0.033 0.000 0.191 192 N C 2.022 177.486 175.510 -0.076 0.000 1.031 192 N CA 2.235 55.256 53.050 -0.048 0.000 0.852 192 N CB -0.609 37.859 38.487 -0.031 0.000 1.018 192 N HN 0.610 nan 8.380 nan 0.000 0.423 193 K N 1.093 121.436 120.400 -0.095 0.000 2.057 193 K HA 0.107 4.408 4.320 -0.033 0.000 0.207 193 K C 2.243 178.718 176.600 -0.207 0.000 1.049 193 K CA 1.588 57.799 56.287 -0.127 0.000 0.931 193 K CB -1.256 31.174 32.500 -0.115 0.000 0.714 193 K HN 0.316 nan 8.250 nan 0.000 0.440 194 A N 0.931 123.598 122.820 -0.255 0.000 1.883 194 A HA -0.033 4.268 4.320 -0.033 0.000 0.217 194 A C 2.508 179.715 177.584 -0.629 0.000 1.186 194 A CA 1.629 53.370 52.037 -0.493 0.000 0.624 194 A CB -0.421 18.332 19.000 -0.411 0.000 0.822 194 A HN 0.454 nan 8.150 nan 0.000 0.444 195 L N -0.893 120.161 121.223 -0.282 0.000 2.017 195 L HA -0.229 4.092 4.340 -0.033 0.000 0.208 195 L C 3.162 180.014 176.870 -0.030 0.000 1.073 195 L CA 1.136 55.924 54.840 -0.086 0.000 0.745 195 L CB -0.631 41.433 42.059 0.008 0.000 0.894 195 L HN 0.467 nan 8.230 nan 0.000 0.432 196 A N 0.223 123.016 122.820 -0.045 0.000 1.892 196 A HA -0.334 3.967 4.320 -0.033 0.000 0.218 196 A C 1.976 179.617 177.584 0.096 0.000 1.188 196 A CA 2.339 54.407 52.037 0.051 0.000 0.631 196 A CB -0.797 18.209 19.000 0.010 0.000 0.822 196 A HN 0.515 nan 8.150 nan 0.000 0.447 197 D N -1.325 119.004 120.400 -0.119 0.000 2.117 197 D HA -0.162 4.458 4.640 -0.033 0.000 0.197 197 D C 1.541 177.801 176.300 -0.067 0.000 0.987 197 D CA 1.260 55.162 54.000 -0.164 0.000 0.829 197 D CB -0.338 40.295 40.800 -0.278 0.000 0.961 197 D HN 0.307 nan 8.370 nan 0.000 0.460 198 F N 0.884 120.754 119.950 -0.134 0.000 2.269 198 F HA 0.080 4.587 4.527 -0.034 0.000 0.301 198 F C 2.524 178.240 175.800 -0.140 0.000 1.082 198 F CA 0.670 58.558 58.000 -0.187 0.000 1.360 198 F CB -1.251 37.788 39.000 0.064 0.000 1.041 198 F HN 0.069 nan 8.300 nan 0.000 0.512 199 A N -0.494 122.420 122.820 0.157 0.000 1.872 199 A HA -0.171 4.129 4.320 -0.033 0.000 0.214 199 A C 1.847 179.416 177.584 -0.026 0.000 1.187 199 A CA 1.467 53.546 52.037 0.070 0.000 0.614 199 A CB -1.068 17.960 19.000 0.047 0.000 0.826 199 A HN 0.383 nan 8.150 nan 0.000 0.442 200 H N -0.339 118.681 119.070 -0.083 0.000 2.457 200 H HA 0.036 4.572 4.556 -0.033 0.000 0.294 200 H C 1.962 177.205 175.328 -0.142 0.000 1.064 200 H CA 1.316 57.308 56.048 -0.093 0.000 1.330 200 H CB -0.055 29.653 29.762 -0.090 0.000 1.395 200 H HN 0.423 nan 8.280 nan 0.000 0.541 201 R N -0.213 120.192 120.500 -0.158 0.000 2.307 201 R HA 0.073 4.393 4.340 -0.033 0.000 0.199 201 R C 0.977 177.137 176.300 -0.234 0.000 1.000 201 R CA 0.576 56.455 56.100 -0.369 0.000 1.023 201 R CB 0.317 29.997 30.300 -1.033 0.000 0.908 201 R HN 0.448 nan 8.270 nan 0.000 0.473 202 G N 0.330 109.071 108.800 -0.098 0.000 2.160 202 G HA2 -0.201 3.739 3.960 -0.033 0.000 0.251 202 G HA3 -0.201 3.739 3.960 -0.033 0.000 0.251 202 G C 0.287 175.307 174.900 0.201 0.000 1.008 202 G CA 0.238 45.364 45.100 0.044 0.000 0.724 202 G HN 0.353 nan 8.290 nan 0.000 0.514 203 W N -0.099 121.224 121.300 0.038 0.000 2.518 203 W HA 0.421 5.061 4.660 -0.034 0.000 0.273 203 W C 1.654 178.175 176.519 0.003 0.000 1.247 203 W CA 0.811 58.150 57.345 -0.010 0.000 1.288 203 W CB -0.406 29.000 29.460 -0.090 0.000 1.107 203 W HN 0.631 nan 8.180 nan 0.000 0.586 204 I N -2.706 118.012 120.570 0.246 0.000 3.095 204 I HA 0.688 4.838 4.170 -0.033 0.000 0.310 204 I C -0.804 175.386 176.117 0.121 0.000 1.196 204 I CA -1.622 59.783 61.300 0.176 0.000 0.985 204 I CB 2.409 40.534 38.000 0.209 0.000 1.250 204 I HN -0.377 nan 8.210 nan 0.000 0.446 205 R N 3.014 123.572 120.500 0.095 0.000 2.561 205 R HA 0.711 5.031 4.340 -0.033 0.000 0.297 205 R C -1.772 174.568 176.300 0.067 0.000 0.969 205 R CA -0.518 55.618 56.100 0.061 0.000 0.879 205 R CB 1.901 32.225 30.300 0.040 0.000 1.178 205 R HN 0.718 nan 8.270 nan 0.000 0.445 206 L N 3.902 125.159 121.223 0.057 0.000 2.264 206 L HA 0.455 4.775 4.340 -0.033 0.000 0.289 206 L C -0.337 176.556 176.870 0.039 0.000 1.044 206 L CA -0.149 54.731 54.840 0.066 0.000 0.807 206 L CB 1.426 43.529 42.059 0.072 0.000 1.192 206 L HN 0.564 nan 8.230 nan 0.000 0.425 207 E N 3.210 123.428 120.200 0.030 0.000 2.580 207 E HA 0.418 4.748 4.350 -0.033 0.000 0.248 207 E C 0.522 177.113 176.600 -0.016 0.000 1.018 207 E CA -0.243 56.160 56.400 0.005 0.000 0.775 207 E CB 1.689 31.388 29.700 -0.002 0.000 1.378 207 E HN 0.818 nan 8.360 nan 0.000 0.401 208 G N 3.546 112.342 108.800 -0.005 0.000 2.596 208 G HA2 -0.357 3.583 3.960 -0.033 0.000 0.304 208 G HA3 -0.357 3.583 3.960 -0.033 0.000 0.304 208 G C 0.474 175.352 174.900 -0.038 0.000 1.189 208 G CA 0.015 45.104 45.100 -0.019 0.000 0.986 208 G HN 0.387 nan 8.290 nan 0.000 0.548 209 K N 1.806 122.129 120.400 -0.128 0.000 2.577 209 K HA 0.432 4.732 4.320 -0.033 0.000 0.210 209 K C 0.616 176.757 176.600 -0.765 0.000 1.048 209 K CA 0.819 56.916 56.287 -0.317 0.000 1.188 209 K CB 0.033 32.412 32.500 -0.203 0.000 0.910 209 K HN 1.063 nan 8.250 nan 0.000 0.483 210 S N -1.547 113.890 115.700 -0.439 0.000 2.546 210 S HA 0.527 4.978 4.470 -0.033 0.000 0.272 210 S C -0.478 174.092 174.600 -0.050 0.000 1.140 210 S CA -0.796 57.218 58.200 -0.310 0.000 0.920 210 S CB 1.880 64.984 63.200 -0.160 0.000 1.083 210 S HN -0.149 nan 8.310 nan 0.000 0.476 211 V N 3.741 123.702 119.914 0.079 0.000 2.547 211 V HA 0.535 4.636 4.120 -0.033 0.000 0.299 211 V C -0.240 175.908 176.094 0.090 0.000 1.040 211 V CA -0.992 61.385 62.300 0.129 0.000 0.913 211 V CB 1.591 33.534 31.823 0.199 0.000 0.992 211 V HN 0.922 nan 8.190 nan 0.000 0.449 212 L N 5.938 127.208 121.223 0.077 0.000 2.264 212 L HA 0.510 4.830 4.340 -0.033 0.000 0.287 212 L C -0.372 176.545 176.870 0.078 0.000 1.039 212 L CA -0.061 54.818 54.840 0.064 0.000 0.829 212 L CB 0.830 42.917 42.059 0.047 0.000 1.211 212 L HN 0.609 nan 8.230 nan 0.000 0.427 213 I N 4.673 125.287 120.570 0.073 0.000 2.269 213 I HA 0.070 4.221 4.170 -0.033 0.000 0.293 213 I C 1.258 177.407 176.117 0.054 0.000 1.106 213 I CA -0.118 61.225 61.300 0.071 0.000 1.248 213 I CB 0.925 38.957 38.000 0.054 0.000 1.444 213 I HN 0.615 nan 8.210 nan 0.000 0.497 214 S N 3.085 118.828 115.700 0.073 0.000 2.395 214 S HA -0.077 4.373 4.470 -0.033 0.000 0.225 214 S C 0.750 175.373 174.600 0.038 0.000 1.027 214 S CA 0.818 59.055 58.200 0.061 0.000 0.965 214 S CB -0.010 63.240 63.200 0.084 0.000 0.812 214 S HN 0.644 nan 8.310 nan 0.000 0.482 215 D N 0.774 121.194 120.400 0.033 0.000 2.400 215 D HA 0.300 4.920 4.640 -0.033 0.000 0.272 215 D C 0.575 176.780 176.300 -0.159 0.000 1.220 215 D CA -0.097 53.867 54.000 -0.060 0.000 0.897 215 D CB 0.912 41.672 40.800 -0.067 0.000 1.134 215 D HN 0.154 nan 8.370 nan 0.000 0.507 216 S N 0.840 116.471 115.700 -0.115 0.000 2.428 216 S HA -0.132 4.318 4.470 -0.033 0.000 0.230 216 S C 1.969 176.454 174.600 -0.192 0.000 1.014 216 S CA 1.161 59.282 58.200 -0.132 0.000 0.957 216 S CB -0.140 63.016 63.200 -0.073 0.000 0.784 216 S HN 0.454 nan 8.310 nan 0.000 0.499 217 E N 2.628 122.716 120.200 -0.187 0.000 2.058 217 E HA -0.185 4.145 4.350 -0.033 0.000 0.194 217 E C 2.104 178.511 176.600 -0.322 0.000 0.997 217 E CA 1.647 57.925 56.400 -0.202 0.000 0.801 217 E CB -0.838 28.768 29.700 -0.156 0.000 0.746 217 E HN 0.734 nan 8.360 nan 0.000 0.450 218 R N -1.039 119.160 120.500 -0.502 0.000 2.057 218 R HA 0.046 4.366 4.340 -0.033 0.000 0.229 218 R C 2.554 178.277 176.300 -0.961 0.000 1.136 218 R CA 1.148 56.730 56.100 -0.865 0.000 0.952 218 R CB -0.565 28.851 30.300 -1.474 0.000 0.848 218 R HN 0.376 nan 8.270 nan 0.000 0.430 219 L N 1.148 121.867 121.223 -0.840 0.000 2.081 219 L HA -0.189 4.131 4.340 -0.033 0.000 0.212 219 L C 2.293 178.950 176.870 -0.356 0.000 1.080 219 L CA 1.884 56.376 54.840 -0.580 0.000 0.754 219 L CB -0.664 41.196 42.059 -0.330 0.000 0.893 219 L HN 0.174 nan 8.230 nan 0.000 0.433 220 A N -1.039 121.611 122.820 -0.284 0.000 1.902 220 A HA -0.214 4.086 4.320 -0.033 0.000 0.217 220 A C 2.471 179.957 177.584 -0.164 0.000 1.181 220 A CA 1.647 53.578 52.037 -0.176 0.000 0.623 220 A CB -0.490 18.425 19.000 -0.142 0.000 0.818 220 A HN 0.427 nan 8.150 nan 0.000 0.443 221 R N -1.314 119.053 120.500 -0.222 0.000 2.081 221 R HA -0.117 4.203 4.340 -0.033 0.000 0.235 221 R C 2.422 178.650 176.300 -0.120 0.000 1.131 221 R CA 1.559 57.560 56.100 -0.164 0.000 0.960 221 R CB -0.183 30.001 30.300 -0.194 0.000 0.856 221 R HN 0.384 nan 8.270 nan 0.000 0.436 222 R N 1.048 121.442 120.500 -0.177 0.000 2.148 222 R HA 0.054 4.374 4.340 -0.033 0.000 0.227 222 R C 0.428 176.750 176.300 0.037 0.000 1.103 222 R CA 1.066 57.151 56.100 -0.025 0.000 0.983 222 R CB -0.510 29.797 30.300 0.011 0.000 0.874 222 R HN 0.196 nan 8.270 nan 0.000 0.451 223 A N 0.000 122.810 122.820 -0.017 0.000 2.254 223 A HA 0.000 4.300 4.320 -0.033 0.000 0.244 223 A CA 0.000 52.054 52.037 0.028 0.000 0.836 223 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486