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 1pb7_1_A DATA FIRST_RESID 4 DATA SEQUENCE TRLKIVTIHQ EPFVYVKPTM SDGTcKEEFT VNGDPVKKVI cTGPNXXXXX DATA SEQUENCE XXXHTVPQcc YGFCIDLLIK LARTMNFTYE VHLVADGKFG TQERVNNSNK DATA SEQUENCE KEWNGMMGEL LSGQADMIVA PLTINNERAQ YIEFSKPFKY QGLTILVKKG DATA SEQUENCE TRITGINDPR LRNPSDKFIY ATVKQSSVDI YFRRQVELST MYRHMEKHNY DATA SEQUENCE ESAAEAIQAV RDNKLHAFIW DSAVLEFEAS QKcDLVTTGE LFFRSGFGIG DATA SEQUENCE MRKDSPWKQN VSLSILKSHE NGFMEDLDKT WVRYQEcDS 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.755 174.700 0.092 0.000 1.109 4 T CA 0.000 62.149 62.100 0.081 0.000 1.349 4 T CB 0.000 68.906 68.868 0.064 0.000 0.612 5 R N 1.503 122.043 120.500 0.066 0.000 2.522 5 R HA 0.453 4.793 4.340 -0.001 0.000 0.284 5 R C -0.740 175.591 176.300 0.052 0.000 1.032 5 R CA -0.371 55.768 56.100 0.064 0.000 1.049 5 R CB 0.316 30.637 30.300 0.035 0.000 0.956 5 R HN 0.306 nan 8.270 nan 0.000 0.422 6 L N 2.962 124.192 121.223 0.013 0.000 2.380 6 L HA 0.162 4.502 4.340 -0.001 0.000 0.273 6 L C 0.869 177.726 176.870 -0.021 0.000 1.138 6 L CA 0.657 55.420 54.840 -0.128 0.000 0.832 6 L CB 0.742 42.481 42.059 -0.534 0.000 1.124 6 L HN 0.577 nan 8.230 nan 0.000 0.454 7 K N 4.881 125.272 120.400 -0.015 0.000 2.267 7 K HA 0.516 4.836 4.320 -0.001 0.000 0.282 7 K C -0.573 176.034 176.600 0.012 0.000 1.078 7 K CA -0.387 55.940 56.287 0.066 0.000 0.903 7 K CB -0.088 32.474 32.500 0.104 0.000 1.111 7 K HN 0.442 nan 8.250 nan 0.000 0.475 8 I N 2.688 123.267 120.570 0.014 0.000 2.359 8 I HA 0.370 4.540 4.170 -0.001 0.000 0.294 8 I C 0.166 176.156 176.117 -0.213 0.000 0.987 8 I CA -1.342 59.899 61.300 -0.098 0.000 1.225 8 I CB 1.242 39.182 38.000 -0.100 0.000 1.366 8 I HN 0.373 nan 8.210 nan 0.000 0.466 9 V N 6.472 126.213 119.914 -0.289 0.000 2.581 9 V HA 0.715 4.835 4.120 -0.001 0.000 0.303 9 V C -0.114 175.806 176.094 -0.291 0.000 1.041 9 V CA 0.132 62.132 62.300 -0.499 0.000 0.907 9 V CB 2.113 33.673 31.823 -0.440 0.000 0.994 9 V HN 1.001 nan 8.190 nan 0.000 0.442 10 T N 5.603 119.989 114.554 -0.281 0.000 2.654 10 T HA 0.674 5.024 4.350 -0.001 0.000 0.289 10 T C -1.454 173.131 174.700 -0.192 0.000 1.062 10 T CA -0.381 61.604 62.100 -0.191 0.000 1.041 10 T CB 1.502 70.283 68.868 -0.145 0.000 1.417 10 T HN 0.786 nan 8.240 nan 0.000 0.510 11 I N 0.714 121.178 120.570 -0.177 0.000 2.918 11 I HA 0.441 4.610 4.170 -0.001 0.000 0.301 11 I C -1.298 174.770 176.117 -0.082 0.000 1.312 11 I CA -0.954 60.231 61.300 -0.192 0.000 1.007 11 I CB 2.041 39.772 38.000 -0.449 0.000 1.281 11 I HN 0.879 nan 8.210 nan 0.000 0.440 12 H N 5.500 124.488 119.070 -0.137 0.000 2.975 12 H HA 0.380 4.936 4.556 -0.001 0.000 0.303 12 H C -0.957 174.339 175.328 -0.054 0.000 1.023 12 H CA 0.755 56.742 56.048 -0.100 0.000 1.473 12 H CB 0.593 30.310 29.762 -0.074 0.000 1.498 12 H HN 0.516 nan 8.280 nan 0.000 0.549 13 Q N 3.721 123.361 119.800 -0.267 0.000 3.429 13 Q HA 0.157 4.496 4.340 -0.001 0.000 0.190 13 Q C -1.341 174.543 176.000 -0.193 0.000 0.807 13 Q CA -0.343 55.350 55.803 -0.183 0.000 0.854 13 Q CB 0.440 29.247 28.738 0.114 0.000 1.481 13 Q HN 0.834 nan 8.270 nan 0.000 0.463 14 E N 3.784 123.747 120.200 -0.394 0.000 2.392 14 E HA 0.106 4.456 4.350 -0.001 0.000 0.264 14 E C -1.691 174.726 176.600 -0.306 0.000 1.024 14 E CA -1.438 54.616 56.400 -0.578 0.000 0.903 14 E CB 0.807 30.158 29.700 -0.582 0.000 0.963 14 E HN 0.386 nan 8.360 nan 0.000 0.432 15 P HA 0.020 nan 4.420 nan 0.000 0.261 15 P C 0.164 177.050 177.300 -0.691 0.000 1.352 15 P CA 0.396 62.999 63.100 -0.829 0.000 0.891 15 P CB 0.176 31.156 31.700 -1.200 0.000 1.383 16 F N 0.130 119.883 119.950 -0.328 0.000 2.187 16 F HA 0.017 4.544 4.527 -0.001 0.000 0.295 16 F C 1.248 176.890 175.800 -0.262 0.000 1.091 16 F CA 0.931 58.789 58.000 -0.237 0.000 1.308 16 F CB -0.078 38.804 39.000 -0.197 0.000 1.030 16 F HN -0.310 nan 8.300 nan 0.000 0.487 17 V N -0.254 119.573 119.914 -0.144 0.000 2.532 17 V HA 0.245 4.365 4.120 -0.001 0.000 0.294 17 V C -1.315 174.650 176.094 -0.214 0.000 1.036 17 V CA -1.132 61.075 62.300 -0.156 0.000 0.876 17 V CB 0.946 32.728 31.823 -0.068 0.000 1.012 17 V HN -0.074 nan 8.190 nan 0.000 0.432 18 Y N 3.024 123.102 120.300 -0.369 0.000 2.320 18 Y HA 0.694 5.243 4.550 -0.001 0.000 0.324 18 Y C 0.225 175.894 175.900 -0.386 0.000 1.190 18 Y CA -0.662 57.191 58.100 -0.412 0.000 1.215 18 Y CB 1.964 39.791 38.460 -1.055 0.000 1.221 18 Y HN 0.377 nan 8.280 nan 0.000 0.486 19 V N 4.558 124.401 119.914 -0.118 0.000 2.482 19 V HA 0.475 4.594 4.120 -0.001 0.000 0.295 19 V C -0.561 175.480 176.094 -0.089 0.000 1.026 19 V CA -1.102 61.110 62.300 -0.146 0.000 0.856 19 V CB 1.425 33.097 31.823 -0.251 0.000 1.001 19 V HN 0.621 nan 8.190 nan 0.000 0.424 20 K N 4.219 124.636 120.400 0.027 0.000 2.443 20 K HA 0.657 4.976 4.320 -0.001 0.000 0.251 20 K C -2.985 173.651 176.600 0.060 0.000 0.972 20 K CA -2.191 54.141 56.287 0.076 0.000 0.833 20 K CB 2.674 35.290 32.500 0.194 0.000 1.317 20 K HN 0.249 nan 8.250 nan 0.000 0.441 21 P HA 0.076 nan 4.420 nan 0.000 0.274 21 P C -0.203 177.123 177.300 0.044 0.000 1.237 21 P CA -0.154 62.967 63.100 0.035 0.000 0.793 21 P CB 0.340 32.056 31.700 0.027 0.000 0.977 22 T N -0.602 113.972 114.554 0.033 0.000 2.788 22 T HA 0.390 4.739 4.350 -0.001 0.000 0.287 22 T C 0.729 175.442 174.700 0.021 0.000 1.007 22 T CA -0.633 61.484 62.100 0.029 0.000 1.005 22 T CB 0.130 69.011 68.868 0.021 0.000 1.012 22 T HN 0.169 nan 8.240 nan 0.000 0.530 23 M N 1.356 120.965 119.600 0.015 0.000 2.103 23 M HA 0.165 4.644 4.480 -0.001 0.000 0.291 23 M C 2.207 178.511 176.300 0.007 0.000 1.216 23 M CA -0.307 55.000 55.300 0.011 0.000 1.132 23 M CB 0.583 33.186 32.600 0.006 0.000 1.396 23 M HN 1.006 nan 8.290 nan 0.000 0.479 24 S N -0.021 115.682 115.700 0.006 0.000 2.419 24 S HA -0.184 4.285 4.470 -0.001 0.000 0.235 24 S C 0.972 175.572 174.600 0.001 0.000 1.019 24 S CA 1.684 59.885 58.200 0.003 0.000 0.982 24 S CB -0.694 62.507 63.200 0.002 0.000 0.789 24 S HN 0.837 nan 8.310 nan 0.000 0.490 25 D N 0.214 120.615 120.400 0.001 0.000 2.340 25 D HA 0.288 4.927 4.640 -0.001 0.000 0.220 25 D C 1.401 177.701 176.300 -0.000 0.000 1.039 25 D CA 0.562 54.561 54.000 -0.000 0.000 0.866 25 D CB -0.572 40.228 40.800 -0.001 0.000 0.913 25 D HN 0.595 nan 8.370 nan 0.000 0.523 26 G N -0.110 108.691 108.800 0.002 0.000 2.195 26 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.246 26 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.246 26 G C 0.578 175.481 174.900 0.006 0.000 0.984 26 G CA 0.604 45.706 45.100 0.004 0.000 0.633 26 G HN 0.800 nan 8.290 nan 0.000 0.525 27 T N -2.014 112.541 114.554 0.003 0.000 2.849 27 T HA 0.593 4.942 4.350 -0.001 0.000 0.276 27 T C 0.474 175.175 174.700 0.002 0.000 0.971 27 T CA -0.052 62.048 62.100 -0.000 0.000 0.949 27 T CB 1.914 70.778 68.868 -0.007 0.000 1.093 27 T HN 0.647 nan 8.240 nan 0.000 0.545 28 c N 1.663 120.260 118.600 -0.005 0.000 2.329 28 c HA 0.827 5.396 4.570 -0.001 0.000 0.329 28 c C 1.061 175.126 174.090 -0.041 0.000 1.275 28 c CA -0.870 55.455 56.329 -0.008 0.000 1.726 28 c CB -0.166 42.345 42.510 0.001 0.000 2.291 28 c HN 1.233 nan 8.230 nan 0.000 0.514 29 K N 2.224 122.598 120.400 -0.043 0.000 2.524 29 K HA 0.047 4.367 4.320 -0.001 0.000 0.279 29 K C 0.080 176.601 176.600 -0.133 0.000 0.993 29 K CA 0.528 56.776 56.287 -0.065 0.000 1.030 29 K CB 0.009 32.481 32.500 -0.047 0.000 0.891 29 K HN 0.855 nan 8.250 nan 0.000 0.488 30 E N 1.949 122.070 120.200 -0.132 0.000 2.217 30 E HA 0.148 4.498 4.350 -0.001 0.000 0.279 30 E C -0.534 175.869 176.600 -0.330 0.000 1.068 30 E CA 0.047 56.302 56.400 -0.241 0.000 0.882 30 E CB 0.443 30.048 29.700 -0.159 0.000 1.039 30 E HN 0.688 nan 8.360 nan 0.000 0.418 31 E N 1.969 121.849 120.200 -0.533 0.000 2.410 31 E HA 0.527 4.876 4.350 -0.001 0.000 0.269 31 E C -1.047 175.047 176.600 -0.844 0.000 0.937 31 E CA -0.831 55.279 56.400 -0.483 0.000 0.793 31 E CB 1.519 31.020 29.700 -0.331 0.000 1.314 31 E HN 0.208 nan 8.360 nan 0.000 0.447 32 F N 0.163 120.028 119.950 -0.143 0.000 2.576 32 F HA 0.285 4.811 4.527 -0.001 0.000 0.313 32 F C 0.822 176.498 175.800 -0.206 0.000 1.078 32 F CA -0.834 57.076 58.000 -0.150 0.000 0.921 32 F CB 1.822 40.754 39.000 -0.112 0.000 1.232 32 F HN 0.374 nan 8.300 nan 0.000 0.459 33 T N -1.756 112.739 114.554 -0.099 0.000 2.732 33 T HA 0.133 4.482 4.350 -0.001 0.000 0.287 33 T C 1.086 175.656 174.700 -0.217 0.000 0.993 33 T CA -0.326 61.595 62.100 -0.299 0.000 0.966 33 T CB 0.967 69.587 68.868 -0.413 0.000 1.047 33 T HN 0.537 nan 8.240 nan 0.000 0.527 34 V N 1.189 120.904 119.914 -0.332 0.000 2.720 34 V HA -0.095 4.024 4.120 -0.001 0.000 0.256 34 V C 1.804 177.819 176.094 -0.131 0.000 1.082 34 V CA 1.747 63.924 62.300 -0.205 0.000 1.101 34 V CB -1.109 30.568 31.823 -0.244 0.000 0.693 34 V HN 0.772 nan 8.190 nan 0.000 0.479 35 N N 0.295 118.902 118.700 -0.154 0.000 2.412 35 N HA 0.119 4.858 4.740 -0.001 0.000 0.184 35 N C 1.483 176.954 175.510 -0.065 0.000 1.101 35 N CA 1.007 53.998 53.050 -0.099 0.000 0.881 35 N CB 0.736 39.158 38.487 -0.109 0.000 0.969 35 N HN 0.661 nan 8.380 nan 0.000 0.459 36 G N 0.772 109.543 108.800 -0.048 0.000 2.175 36 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.244 36 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.244 36 G C -0.403 174.551 174.900 0.091 0.000 0.982 36 G CA -0.138 44.951 45.100 -0.019 0.000 0.641 36 G HN 0.268 nan 8.290 nan 0.000 0.527 37 D N 1.251 121.695 120.400 0.074 0.000 2.283 37 D HA 0.444 5.084 4.640 -0.001 0.000 0.248 37 D C -2.414 173.964 176.300 0.129 0.000 1.072 37 D CA -1.207 52.854 54.000 0.101 0.000 0.929 37 D CB 1.098 41.900 40.800 0.003 0.000 1.182 37 D HN 0.050 nan 8.370 nan 0.000 0.433 38 P HA 0.010 nan 4.420 nan 0.000 0.268 38 P C -0.299 176.887 177.300 -0.191 0.000 1.204 38 P CA -0.199 62.773 63.100 -0.213 0.000 0.768 38 P CB 0.620 32.230 31.700 -0.151 0.000 0.842 39 V N 5.083 124.819 119.914 -0.297 0.000 2.470 39 V HA 0.032 4.151 4.120 -0.001 0.000 0.276 39 V C 0.817 176.852 176.094 -0.097 0.000 1.040 39 V CA 0.026 62.230 62.300 -0.160 0.000 1.008 39 V CB -0.098 31.566 31.823 -0.265 0.000 0.990 39 V HN 0.454 nan 8.190 nan 0.000 0.477 40 K N 5.474 125.896 120.400 0.037 0.000 2.349 40 K HA 0.358 4.677 4.320 -0.001 0.000 0.288 40 K C -0.361 176.284 176.600 0.075 0.000 1.058 40 K CA -0.082 56.232 56.287 0.045 0.000 0.953 40 K CB 0.621 33.171 32.500 0.083 0.000 0.997 40 K HN 0.551 nan 8.250 nan 0.000 0.477 41 K N 1.947 122.372 120.400 0.042 0.000 2.324 41 K HA 0.382 4.701 4.320 -0.001 0.000 0.253 41 K C -0.700 175.954 176.600 0.091 0.000 0.932 41 K CA -0.911 55.429 56.287 0.089 0.000 0.799 41 K CB 2.053 34.574 32.500 0.035 0.000 1.154 41 K HN 0.392 nan 8.250 nan 0.000 0.425 42 V N -0.187 119.798 119.914 0.120 0.000 2.864 42 V HA 0.546 4.665 4.120 -0.001 0.000 0.314 42 V C -0.239 175.917 176.094 0.103 0.000 1.073 42 V CA -1.148 61.224 62.300 0.120 0.000 0.956 42 V CB 1.504 33.427 31.823 0.167 0.000 1.023 42 V HN 0.533 nan 8.190 nan 0.000 0.435 43 I N 3.390 124.012 120.570 0.087 0.000 2.441 43 I HA 0.405 4.575 4.170 -0.001 0.000 0.287 43 I C 0.334 176.499 176.117 0.081 0.000 1.049 43 I CA 0.150 61.492 61.300 0.070 0.000 1.381 43 I CB 0.690 38.719 38.000 0.048 0.000 1.409 43 I HN 1.079 nan 8.210 nan 0.000 0.523 44 c N 3.266 121.908 118.600 0.068 0.000 2.381 44 c HA 0.696 5.266 4.570 -0.001 0.000 0.328 44 c C 0.485 174.613 174.090 0.064 0.000 1.190 44 c CA -0.785 55.584 56.329 0.068 0.000 1.369 44 c CB 0.193 42.728 42.510 0.042 0.000 2.029 44 c HN 0.863 nan 8.230 nan 0.000 0.448 45 T N 1.124 115.729 114.554 0.086 0.000 2.889 45 T HA 0.820 5.170 4.350 -0.001 0.000 0.291 45 T C 0.339 175.092 174.700 0.089 0.000 0.995 45 T CA 0.476 62.621 62.100 0.074 0.000 1.092 45 T CB 1.342 70.249 68.868 0.064 0.000 0.954 45 T HN 2.186 nan 8.240 nan 0.000 0.506 46 G N 1.996 110.833 108.800 0.061 0.000 2.349 46 G HA2 0.536 4.495 3.960 -0.001 0.000 0.294 46 G HA3 0.536 4.495 3.960 -0.001 0.000 0.294 46 G C -3.408 171.516 174.900 0.040 0.000 1.380 46 G CA -1.160 43.976 45.100 0.060 0.000 0.811 46 G HN 0.659 nan 8.290 nan 0.000 0.519 47 P HA 0.308 nan 4.420 nan 0.000 0.268 47 P C 0.488 177.800 177.300 0.021 0.000 1.205 47 P CA 0.444 63.559 63.100 0.027 0.000 0.771 47 P CB 0.395 32.103 31.700 0.014 0.000 0.858 58 T N 3.242 117.870 114.554 0.123 0.000 2.749 58 T HA 0.532 4.882 4.350 -0.001 0.000 0.287 58 T C 0.440 175.178 174.700 0.062 0.000 0.970 58 T CA -0.573 61.569 62.100 0.070 0.000 0.980 58 T CB 0.570 69.463 68.868 0.041 0.000 0.924 58 T HN 0.436 nan 8.240 nan 0.000 0.456 59 V N 2.038 121.982 119.914 0.049 0.000 3.181 59 V HA 0.792 4.911 4.120 -0.001 0.000 0.308 59 V C -3.199 172.913 176.094 0.030 0.000 1.214 59 V CA -3.284 59.035 62.300 0.033 0.000 1.053 59 V CB 1.823 33.660 31.823 0.023 0.000 1.069 59 V HN 0.427 nan 8.190 nan 0.000 0.441 60 P HA 0.459 nan 4.420 nan 0.000 0.276 60 P C -0.953 176.364 177.300 0.028 0.000 1.235 60 P CA 0.167 63.284 63.100 0.029 0.000 0.772 60 P CB 0.477 32.190 31.700 0.023 0.000 0.871 61 Q N 0.948 120.769 119.800 0.034 0.000 2.587 61 Q HA 0.582 4.921 4.340 -0.001 0.000 0.293 61 Q C -1.113 174.918 176.000 0.052 0.000 1.083 61 Q CA -0.805 55.019 55.803 0.034 0.000 0.792 61 Q CB 1.818 30.567 28.738 0.018 0.000 1.484 61 Q HN 0.360 nan 8.270 nan 0.000 0.446 62 c N 0.823 119.467 118.600 0.073 0.000 2.319 62 c HA 0.656 5.225 4.570 -0.001 0.000 0.335 62 c C -0.226 173.951 174.090 0.144 0.000 1.274 62 c CA -0.560 55.842 56.329 0.122 0.000 1.806 62 c CB -0.132 42.471 42.510 0.155 0.000 2.329 62 c HN 0.666 nan 8.230 nan 0.000 0.524 63 c N 3.361 122.048 118.600 0.145 0.000 2.507 63 c HA 0.923 5.492 4.570 -0.001 0.000 0.319 63 c C -0.672 173.525 174.090 0.178 0.000 1.208 63 c CA -0.426 55.946 56.329 0.072 0.000 1.619 63 c CB 0.446 42.967 42.510 0.019 0.000 2.230 63 c HN 0.946 nan 8.230 nan 0.000 0.492 64 Y N 0.350 120.664 120.300 0.024 0.000 2.713 64 Y HA 0.906 5.455 4.550 -0.001 0.000 0.335 64 Y C -0.129 175.647 175.900 -0.206 0.000 1.222 64 Y CA -0.168 57.897 58.100 -0.057 0.000 1.061 64 Y CB 0.866 39.331 38.460 0.008 0.000 1.314 64 Y HN 1.291 nan 8.280 nan 0.000 0.453 65 G N 0.107 108.583 108.800 -0.540 0.000 2.347 65 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.341 65 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.341 65 G C -0.534 173.570 174.900 -1.325 0.000 1.287 65 G CA -0.388 43.899 45.100 -1.354 0.000 0.984 65 G HN 1.209 nan 8.290 nan 0.000 0.526 66 F N 0.165 119.256 119.950 -1.431 0.000 2.065 66 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 66 F C 2.834 178.444 175.800 -0.317 0.000 1.112 66 F CA 3.035 60.592 58.000 -0.738 0.000 1.212 66 F CB -0.218 38.517 39.000 -0.441 0.000 0.975 66 F HN 0.460 nan 8.300 nan 0.000 0.476 67 C N 0.277 119.679 119.300 0.169 0.000 2.446 67 C HA -0.089 4.371 4.460 -0.001 0.000 0.279 67 C C 2.651 177.577 174.990 -0.107 0.000 1.366 67 C CA 0.179 59.229 59.018 0.053 0.000 1.763 67 C CB -1.144 26.624 27.740 0.047 0.000 1.929 67 C HN 0.491 nan 8.230 nan 0.000 0.509 68 I N 1.096 121.581 120.570 -0.142 0.000 2.286 68 I HA -0.086 4.084 4.170 -0.001 0.000 0.245 68 I C 2.074 178.135 176.117 -0.094 0.000 1.104 68 I CA 1.637 62.865 61.300 -0.120 0.000 1.397 68 I CB -1.432 36.522 38.000 -0.078 0.000 1.072 68 I HN 0.275 nan 8.210 nan 0.000 0.417 69 D N 0.788 121.136 120.400 -0.087 0.000 2.144 69 D HA -0.166 4.473 4.640 -0.001 0.000 0.199 69 D C 2.146 178.460 176.300 0.024 0.000 0.984 69 D CA 0.862 54.872 54.000 0.016 0.000 0.834 69 D CB -0.196 40.642 40.800 0.063 0.000 0.955 69 D HN 0.148 nan 8.370 nan 0.000 0.465 70 L N 0.473 121.652 121.223 -0.073 0.000 2.056 70 L HA -0.080 4.260 4.340 -0.001 0.000 0.207 70 L C 2.061 178.854 176.870 -0.128 0.000 1.078 70 L CA 1.248 56.049 54.840 -0.065 0.000 0.749 70 L CB -0.753 41.184 42.059 -0.203 0.000 0.901 70 L HN 0.041 nan 8.230 nan 0.000 0.433 71 L N -0.395 120.721 121.223 -0.179 0.000 2.012 71 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 71 L C 2.347 179.041 176.870 -0.293 0.000 1.073 71 L CA 1.954 56.644 54.840 -0.251 0.000 0.748 71 L CB -0.627 41.232 42.059 -0.334 0.000 0.891 71 L HN 0.314 nan 8.230 nan 0.000 0.431 72 I N -0.497 119.949 120.570 -0.206 0.000 2.286 72 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 72 I C 2.489 178.505 176.117 -0.168 0.000 1.115 72 I CA 1.438 62.654 61.300 -0.139 0.000 1.392 72 I CB -0.362 37.623 38.000 -0.026 0.000 1.065 72 I HN 0.283 nan 8.210 nan 0.000 0.418 73 K N 1.534 121.836 120.400 -0.164 0.000 2.057 73 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 73 K C 1.941 178.377 176.600 -0.273 0.000 1.049 73 K CA 1.601 57.728 56.287 -0.266 0.000 0.931 73 K CB -0.446 31.799 32.500 -0.426 0.000 0.714 73 K HN 0.214 nan 8.250 nan 0.000 0.440 74 L N -0.005 121.075 121.223 -0.237 0.000 2.017 74 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 74 L C 2.479 179.081 176.870 -0.448 0.000 1.073 74 L CA 1.384 56.105 54.840 -0.199 0.000 0.745 74 L CB -0.694 41.335 42.059 -0.049 0.000 0.894 74 L HN 0.287 nan 8.230 nan 0.000 0.432 75 A N 0.366 122.739 122.820 -0.746 0.000 1.902 75 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 75 A C 2.680 179.872 177.584 -0.653 0.000 1.181 75 A CA 2.326 53.578 52.037 -1.308 0.000 0.623 75 A CB -0.791 17.777 19.000 -0.720 0.000 0.818 75 A HN 0.403 nan 8.150 nan 0.000 0.443 76 R N -1.070 119.214 120.500 -0.360 0.000 2.066 76 R HA -0.066 4.273 4.340 -0.001 0.000 0.232 76 R C 2.322 178.511 176.300 -0.186 0.000 1.131 76 R CA 2.287 58.255 56.100 -0.220 0.000 0.955 76 R CB -2.108 28.092 30.300 -0.167 0.000 0.851 76 R HN 0.533 nan 8.270 nan 0.000 0.432 77 T N 0.931 115.370 114.554 -0.192 0.000 2.746 77 T HA -0.064 4.285 4.350 -0.001 0.000 0.267 77 T C 1.905 176.566 174.700 -0.065 0.000 1.039 77 T CA 1.782 63.808 62.100 -0.123 0.000 1.142 77 T CB -0.189 68.605 68.868 -0.123 0.000 0.866 77 T HN 0.429 nan 8.240 nan 0.000 0.444 78 M N 0.624 120.182 119.600 -0.071 0.000 2.495 78 M HA 0.224 4.704 4.480 -0.001 0.000 0.237 78 M C 0.515 176.874 176.300 0.097 0.000 1.131 78 M CA -0.017 55.331 55.300 0.080 0.000 1.032 78 M CB -0.185 32.582 32.600 0.278 0.000 1.513 78 M HN 0.271 nan 8.290 nan 0.000 0.488 79 N N 1.718 120.390 118.700 -0.048 0.000 2.714 79 N HA -0.195 4.545 4.740 -0.001 0.000 0.253 79 N C -1.252 174.316 175.510 0.097 0.000 1.024 79 N CA -0.053 52.991 53.050 -0.010 0.000 0.726 79 N CB -0.571 37.940 38.487 0.039 0.000 0.908 79 N HN 0.402 nan 8.380 nan 0.000 0.542 80 F N -0.802 119.172 119.950 0.039 0.000 2.593 80 F HA 0.761 5.288 4.527 -0.001 0.000 0.320 80 F C 0.243 176.081 175.800 0.063 0.000 1.060 80 F CA -0.548 57.478 58.000 0.044 0.000 0.940 80 F CB 0.823 39.825 39.000 0.005 0.000 1.268 80 F HN -0.029 nan 8.300 nan 0.000 0.475 81 T N -0.185 114.590 114.554 0.368 0.000 2.952 81 T HA 0.789 5.138 4.350 -0.001 0.000 0.286 81 T C -1.161 173.724 174.700 0.309 0.000 1.024 81 T CA -0.471 61.728 62.100 0.164 0.000 1.029 81 T CB 1.785 70.660 68.868 0.011 0.000 1.094 81 T HN 1.073 nan 8.240 nan 0.000 0.515 82 Y N -3.452 116.932 120.300 0.141 0.000 2.725 82 Y HA 0.833 5.383 4.550 -0.001 0.000 0.333 82 Y C -0.843 175.090 175.900 0.054 0.000 1.242 82 Y CA -1.136 57.025 58.100 0.103 0.000 1.059 82 Y CB 0.463 39.023 38.460 0.165 0.000 1.306 82 Y HN 0.949 nan 8.280 nan 0.000 0.454 83 E N 0.323 120.673 120.200 0.249 0.000 2.278 83 E HA 0.697 5.047 4.350 -0.001 0.000 0.272 83 E C -2.172 174.571 176.600 0.239 0.000 0.890 83 E CA -0.868 55.638 56.400 0.176 0.000 0.770 83 E CB 1.801 31.557 29.700 0.093 0.000 1.212 83 E HN 0.821 nan 8.360 nan 0.000 0.415 84 V N 4.306 124.354 119.914 0.223 0.000 2.483 84 V HA 0.695 4.815 4.120 -0.001 0.000 0.295 84 V C 0.010 176.187 176.094 0.140 0.000 1.035 84 V CA -0.686 61.696 62.300 0.136 0.000 0.896 84 V CB 1.162 33.044 31.823 0.098 0.000 0.986 84 V HN 0.973 nan 8.190 nan 0.000 0.447 85 H N 3.683 122.765 119.070 0.020 0.000 2.895 85 H HA 0.621 5.177 4.556 -0.001 0.000 0.373 85 H C -1.656 173.666 175.328 -0.010 0.000 1.174 85 H CA -1.191 54.861 56.048 0.008 0.000 1.144 85 H CB 1.739 31.505 29.762 0.008 0.000 1.793 85 H HN 0.460 nan 8.280 nan 0.000 0.551 86 L N 2.387 123.633 121.223 0.039 0.000 2.326 86 L HA 0.153 4.492 4.340 -0.001 0.000 0.278 86 L C 0.960 177.854 176.870 0.040 0.000 1.092 86 L CA -1.059 53.763 54.840 -0.031 0.000 0.810 86 L CB 1.574 43.633 42.059 -0.000 0.000 1.153 86 L HN 0.414 nan 8.230 nan 0.000 0.439 87 V N 4.312 124.194 119.914 -0.053 0.000 2.625 87 V HA -0.124 3.995 4.120 -0.001 0.000 0.305 87 V C 1.424 177.547 176.094 0.049 0.000 1.055 87 V CA 0.861 63.165 62.300 0.007 0.000 1.209 87 V CB 1.008 32.792 31.823 -0.065 0.000 0.877 87 V HN 1.030 nan 8.190 nan 0.000 0.489 88 A N 4.936 127.807 122.820 0.085 0.000 1.940 88 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 88 A C 1.636 179.237 177.584 0.028 0.000 1.176 88 A CA 1.705 53.773 52.037 0.053 0.000 0.631 88 A CB -0.449 18.578 19.000 0.044 0.000 0.814 88 A HN 1.119 nan 8.150 nan 0.000 0.446 89 D N -2.178 118.239 120.400 0.027 0.000 2.339 89 D HA 0.263 4.903 4.640 -0.001 0.000 0.217 89 D C 1.147 177.455 176.300 0.014 0.000 1.050 89 D CA 0.806 54.819 54.000 0.021 0.000 0.856 89 D CB -0.729 40.090 40.800 0.032 0.000 0.922 89 D HN 0.777 nan 8.370 nan 0.000 0.518 90 G N 0.235 109.034 108.800 -0.003 0.000 2.168 90 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.257 90 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.257 90 G C 0.106 174.980 174.900 -0.042 0.000 0.997 90 G CA 0.426 45.510 45.100 -0.026 0.000 0.708 90 G HN 0.386 nan 8.290 nan 0.000 0.520 91 K N -1.173 119.216 120.400 -0.017 0.000 2.221 91 K HA 0.696 5.015 4.320 -0.001 0.000 0.243 91 K C 0.780 177.385 176.600 0.009 0.000 0.968 91 K CA -1.176 55.141 56.287 0.050 0.000 0.846 91 K CB 0.889 33.466 32.500 0.128 0.000 1.141 91 K HN -0.038 nan 8.250 nan 0.000 0.434 92 F N 0.565 120.609 119.950 0.156 0.000 2.118 92 F HA 0.107 4.634 4.527 -0.001 0.000 0.293 92 F C 1.204 177.107 175.800 0.171 0.000 1.102 92 F CA 1.421 59.512 58.000 0.153 0.000 1.247 92 F CB 0.274 39.389 39.000 0.192 0.000 1.017 92 F HN 0.753 nan 8.300 nan 0.000 0.475 93 G N -0.039 109.016 108.800 0.425 0.000 2.621 93 G HA2 0.363 4.323 3.960 -0.001 0.000 0.355 93 G HA3 0.363 4.323 3.960 -0.001 0.000 0.355 93 G C -0.980 174.227 174.900 0.512 0.000 1.509 93 G CA -0.589 44.761 45.100 0.416 0.000 1.000 93 G HN 0.317 nan 8.290 nan 0.000 0.646 94 T N -1.106 113.665 114.554 0.362 0.000 2.883 94 T HA 0.770 5.120 4.350 -0.001 0.000 0.296 94 T C -0.452 173.994 174.700 -0.423 0.000 1.117 94 T CA -0.754 61.388 62.100 0.070 0.000 1.006 94 T CB 2.415 71.314 68.868 0.052 0.000 1.191 94 T HN 0.793 nan 8.240 nan 0.000 0.508 95 Q N 0.367 119.551 119.800 -1.026 0.000 2.278 95 Q HA 0.492 4.832 4.340 -0.001 0.000 0.257 95 Q C -0.978 174.713 176.000 -0.515 0.000 0.928 95 Q CA -0.363 54.732 55.803 -1.180 0.000 0.932 95 Q CB 0.825 28.564 28.738 -1.665 0.000 1.221 95 Q HN 0.730 nan 8.270 nan 0.000 0.434 96 E N 2.665 122.661 120.200 -0.340 0.000 2.408 96 E HA 0.401 4.750 4.350 -0.001 0.000 0.275 96 E C -1.180 175.342 176.600 -0.129 0.000 0.935 96 E CA -1.031 55.262 56.400 -0.178 0.000 0.775 96 E CB 1.887 31.525 29.700 -0.102 0.000 1.277 96 E HN 0.488 nan 8.360 nan 0.000 0.455 97 R N 0.741 121.191 120.500 -0.083 0.000 2.543 97 R HA 0.271 4.610 4.340 -0.001 0.000 0.277 97 R C -0.007 176.269 176.300 -0.041 0.000 1.074 97 R CA -0.209 55.858 56.100 -0.054 0.000 1.076 97 R CB 0.564 30.843 30.300 -0.036 0.000 0.993 97 R HN 0.323 nan 8.270 nan 0.000 0.459 98 V N -0.345 119.552 119.914 -0.029 0.000 3.046 98 V HA 0.383 4.502 4.120 -0.001 0.000 0.316 98 V C 0.276 176.364 176.094 -0.011 0.000 1.104 98 V CA -1.091 61.199 62.300 -0.018 0.000 1.006 98 V CB 1.838 33.654 31.823 -0.012 0.000 1.058 98 V HN 0.916 nan 8.190 nan 0.000 0.440 99 N N 1.642 120.337 118.700 -0.008 0.000 2.721 99 N HA -0.274 4.466 4.740 -0.001 0.000 0.249 99 N C 0.317 175.822 175.510 -0.007 0.000 1.072 99 N CA 1.340 54.387 53.050 -0.006 0.000 0.710 99 N CB -1.946 36.540 38.487 -0.002 0.000 0.993 99 N HN 1.159 nan 8.380 nan 0.000 0.547 100 N N -2.042 116.652 118.700 -0.010 0.000 2.721 100 N HA -0.260 4.479 4.740 -0.001 0.000 0.249 100 N C -0.565 174.940 175.510 -0.008 0.000 1.072 100 N CA 1.064 54.108 53.050 -0.010 0.000 0.710 100 N CB -0.911 37.571 38.487 -0.009 0.000 0.993 100 N HN 0.771 nan 8.380 nan 0.000 0.547 101 S N -1.687 114.008 115.700 -0.008 0.000 2.841 101 S HA 0.469 4.938 4.470 -0.001 0.000 0.318 101 S C 0.367 174.962 174.600 -0.007 0.000 1.127 101 S CA -0.835 57.361 58.200 -0.005 0.000 0.883 101 S CB 1.440 64.638 63.200 -0.003 0.000 1.271 101 S HN 0.208 nan 8.310 nan 0.000 0.567 102 N N 0.304 119.002 118.700 -0.004 0.000 2.236 102 N HA 0.230 4.970 4.740 -0.001 0.000 0.196 102 N C -0.001 175.506 175.510 -0.005 0.000 1.114 102 N CA 0.126 53.173 53.050 -0.005 0.000 0.859 102 N CB 0.132 38.619 38.487 -0.001 0.000 0.982 102 N HN 0.784 nan 8.380 nan 0.000 0.493 103 K N 1.599 121.997 120.400 -0.003 0.000 2.368 103 K HA 0.223 4.543 4.320 -0.001 0.000 0.282 103 K C -0.111 176.480 176.600 -0.016 0.000 1.035 103 K CA 0.008 56.295 56.287 0.000 0.000 0.973 103 K CB 0.067 32.571 32.500 0.007 0.000 0.957 103 K HN 0.136 nan 8.250 nan 0.000 0.474 104 K N 1.888 122.275 120.400 -0.022 0.000 2.164 104 K HA 0.450 4.769 4.320 -0.001 0.000 0.258 104 K C -0.716 175.841 176.600 -0.072 0.000 0.951 104 K CA -0.560 55.683 56.287 -0.073 0.000 0.844 104 K CB 1.533 33.969 32.500 -0.107 0.000 1.099 104 K HN 0.811 nan 8.250 nan 0.000 0.435 105 E N 1.158 121.288 120.200 -0.117 0.000 2.408 105 E HA 0.255 4.604 4.350 -0.001 0.000 0.275 105 E C -1.306 175.214 176.600 -0.133 0.000 0.935 105 E CA -0.866 55.502 56.400 -0.054 0.000 0.775 105 E CB 1.516 31.226 29.700 0.017 0.000 1.277 105 E HN 0.329 nan 8.360 nan 0.000 0.455 106 W N 2.623 123.870 121.300 -0.088 0.000 2.316 106 W HA 0.234 4.894 4.660 -0.001 0.000 0.321 106 W C 0.863 177.369 176.519 -0.022 0.000 1.203 106 W CA -0.218 57.082 57.345 -0.076 0.000 1.214 106 W CB 0.577 29.973 29.460 -0.108 0.000 1.169 106 W HN 0.463 nan 8.180 nan 0.000 0.561 107 N N 1.400 120.237 118.700 0.228 0.000 2.725 107 N HA 0.736 5.475 4.740 -0.001 0.000 0.312 107 N C 0.638 176.265 175.510 0.196 0.000 1.295 107 N CA -0.222 52.925 53.050 0.161 0.000 0.914 107 N CB 0.530 39.078 38.487 0.101 0.000 1.177 107 N HN 0.589 nan 8.380 nan 0.000 0.601 108 G N 0.212 109.094 108.800 0.136 0.000 2.578 108 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.275 108 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.275 108 G C 0.679 175.632 174.900 0.088 0.000 1.271 108 G CA 0.649 45.817 45.100 0.114 0.000 0.941 108 G HN 0.644 nan 8.290 nan 0.000 0.564 109 M N -0.319 119.313 119.600 0.054 0.000 2.213 109 M HA -0.043 4.436 4.480 -0.001 0.000 0.263 109 M C 2.920 179.230 176.300 0.017 0.000 1.062 109 M CA 1.777 57.084 55.300 0.013 0.000 1.105 109 M CB -0.365 32.218 32.600 -0.028 0.000 1.385 109 M HN 0.522 nan 8.290 nan 0.000 0.417 110 M N 0.065 119.692 119.600 0.045 0.000 2.080 110 M HA -0.110 4.369 4.480 -0.001 0.000 0.260 110 M C 2.403 178.686 176.300 -0.027 0.000 1.068 110 M CA 1.944 57.202 55.300 -0.069 0.000 1.109 110 M CB -1.794 30.754 32.600 -0.087 0.000 1.342 110 M HN 0.404 nan 8.290 nan 0.000 0.405 111 G N -0.233 108.639 108.800 0.120 0.000 2.418 111 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 111 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 111 G C 1.490 176.434 174.900 0.074 0.000 1.158 111 G CA 0.608 45.790 45.100 0.135 0.000 0.771 111 G HN 0.534 nan 8.290 nan 0.000 0.545 112 E N -0.337 119.902 120.200 0.065 0.000 2.106 112 E HA -0.078 4.272 4.350 -0.001 0.000 0.192 112 E C 2.397 179.024 176.600 0.045 0.000 0.984 112 E CA 0.651 57.092 56.400 0.068 0.000 0.806 112 E CB -0.131 29.631 29.700 0.105 0.000 0.750 112 E HN 0.370 nan 8.360 nan 0.000 0.458 113 L N 0.949 122.177 121.223 0.007 0.000 2.056 113 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 113 L C 2.053 178.916 176.870 -0.012 0.000 1.078 113 L CA 1.459 56.290 54.840 -0.015 0.000 0.749 113 L CB -0.248 41.769 42.059 -0.070 0.000 0.901 113 L HN 0.073 nan 8.230 nan 0.000 0.433 114 L N -0.672 120.536 121.223 -0.026 0.000 2.201 114 L HA -0.125 4.214 4.340 -0.001 0.000 0.212 114 L C 2.515 179.404 176.870 0.032 0.000 1.105 114 L CA 1.258 56.095 54.840 -0.004 0.000 0.775 114 L CB -0.610 41.445 42.059 -0.007 0.000 0.913 114 L HN 0.521 nan 8.230 nan 0.000 0.440 115 S N -1.148 114.576 115.700 0.040 0.000 2.496 115 S HA 0.117 4.587 4.470 -0.001 0.000 0.224 115 S C 1.580 176.202 174.600 0.038 0.000 0.996 115 S CA 0.529 58.756 58.200 0.044 0.000 0.927 115 S CB 0.549 63.777 63.200 0.048 0.000 0.774 115 S HN 0.514 nan 8.310 nan 0.000 0.524 116 G N 0.832 109.656 108.800 0.040 0.000 2.179 116 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.220 116 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.220 116 G C 0.702 175.631 174.900 0.048 0.000 0.990 116 G CA 0.288 45.414 45.100 0.044 0.000 0.646 116 G HN 0.519 nan 8.290 nan 0.000 0.517 117 Q N -0.059 119.771 119.800 0.051 0.000 2.291 117 Q HA 0.402 4.741 4.340 -0.001 0.000 0.205 117 Q C 1.302 177.376 176.000 0.124 0.000 0.970 117 Q CA 1.265 57.098 55.803 0.051 0.000 0.876 117 Q CB 0.096 28.864 28.738 0.051 0.000 0.935 117 Q HN 1.039 nan 8.270 nan 0.000 0.455 118 A N -0.314 122.577 122.820 0.119 0.000 2.498 118 A HA 0.360 4.680 4.320 -0.001 0.000 0.298 118 A C -0.792 176.827 177.584 0.058 0.000 1.075 118 A CA -0.774 51.333 52.037 0.117 0.000 0.714 118 A CB 1.395 20.440 19.000 0.075 0.000 1.299 118 A HN -0.045 nan 8.150 nan 0.000 0.407 119 D N 0.134 120.547 120.400 0.021 0.000 2.423 119 D HA 0.190 4.830 4.640 -0.001 0.000 0.212 119 D C -0.006 176.270 176.300 -0.040 0.000 1.060 119 D CA 0.960 54.985 54.000 0.042 0.000 0.872 119 D CB 0.632 41.438 40.800 0.011 0.000 1.012 119 D HN 0.542 nan 8.370 nan 0.000 0.503 120 M N 0.812 120.332 119.600 -0.133 0.000 2.413 120 M HA 0.331 4.811 4.480 -0.001 0.000 0.287 120 M C -2.028 174.194 176.300 -0.129 0.000 1.186 120 M CA -0.467 54.737 55.300 -0.160 0.000 0.927 120 M CB 2.698 35.102 32.600 -0.327 0.000 1.715 120 M HN -0.314 nan 8.290 nan 0.000 0.478 121 I N 4.510 125.024 120.570 -0.092 0.000 2.321 121 I HA 0.411 4.580 4.170 -0.001 0.000 0.291 121 I C -0.887 175.201 176.117 -0.050 0.000 0.998 121 I CA -0.821 60.434 61.300 -0.075 0.000 1.227 121 I CB 1.562 39.538 38.000 -0.040 0.000 1.368 121 I HN 0.345 nan 8.210 nan 0.000 0.466 122 V N 6.503 126.367 119.914 -0.084 0.000 2.305 122 V HA 0.830 4.950 4.120 -0.001 0.000 0.275 122 V C 0.072 176.121 176.094 -0.075 0.000 1.020 122 V CA -0.175 62.074 62.300 -0.085 0.000 0.811 122 V CB 0.811 32.547 31.823 -0.145 0.000 1.031 122 V HN 0.917 nan 8.190 nan 0.000 0.439 123 A N 6.376 129.191 122.820 -0.009 0.000 2.483 123 A HA 0.836 5.156 4.320 -0.001 0.000 0.294 123 A C -3.083 174.469 177.584 -0.052 0.000 1.077 123 A CA -0.907 51.112 52.037 -0.030 0.000 0.633 123 A CB 1.496 20.465 19.000 -0.051 0.000 1.318 123 A HN 0.382 nan 8.150 nan 0.000 0.455 124 P HA 0.322 nan 4.420 nan 0.000 0.231 124 P C -0.843 175.831 177.300 -1.043 0.000 1.811 124 P CA 0.147 62.440 63.100 -1.346 0.000 1.051 124 P CB -0.313 30.324 31.700 -1.771 0.000 1.951 125 L N 2.325 123.309 121.223 -0.398 0.000 2.260 125 L HA 0.323 4.662 4.340 -0.001 0.000 0.289 125 L C 0.146 177.022 176.870 0.010 0.000 1.057 125 L CA 0.166 54.990 54.840 -0.026 0.000 0.811 125 L CB 0.783 42.964 42.059 0.202 0.000 1.184 125 L HN -0.010 nan 8.230 nan 0.000 0.429 126 T N 6.523 121.072 114.554 -0.010 0.000 2.870 126 T HA 0.324 4.674 4.350 -0.001 0.000 0.300 126 T C 0.419 175.001 174.700 -0.196 0.000 0.989 126 T CA 0.142 62.221 62.100 -0.033 0.000 1.139 126 T CB -0.010 68.805 68.868 -0.088 0.000 0.920 126 T HN 0.403 nan 8.240 nan 0.000 0.537 127 I N 5.391 125.679 120.570 -0.470 0.000 2.379 127 I HA 0.233 4.403 4.170 -0.001 0.000 0.290 127 I C 0.385 176.244 176.117 -0.430 0.000 1.063 127 I CA -0.429 60.275 61.300 -0.993 0.000 1.351 127 I CB 0.128 37.608 38.000 -0.867 0.000 1.410 127 I HN 0.690 nan 8.210 nan 0.000 0.505 128 N N 4.420 122.977 118.700 -0.239 0.000 2.571 128 N HA 0.297 5.037 4.740 -0.001 0.000 0.273 128 N C -0.084 175.501 175.510 0.124 0.000 1.340 128 N CA -0.938 52.124 53.050 0.020 0.000 0.789 128 N CB 0.459 39.017 38.487 0.119 0.000 1.514 128 N HN 0.194 nan 8.380 nan 0.000 0.499 129 N N 0.339 119.123 118.700 0.140 0.000 2.188 129 N HA -0.145 4.595 4.740 -0.001 0.000 0.184 129 N C 0.906 176.556 175.510 0.234 0.000 1.018 129 N CA 1.284 54.430 53.050 0.161 0.000 0.858 129 N CB -0.136 38.423 38.487 0.119 0.000 0.989 129 N HN 0.722 nan 8.380 nan 0.000 0.426 130 E N 1.666 122.031 120.200 0.275 0.000 2.058 130 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 130 E C 1.854 178.781 176.600 0.545 0.000 0.997 130 E CA 0.993 57.634 56.400 0.403 0.000 0.801 130 E CB -0.588 29.353 29.700 0.402 0.000 0.746 130 E HN 0.392 nan 8.360 nan 0.000 0.450 131 R N 0.833 121.598 120.500 0.443 0.000 2.090 131 R HA 0.084 4.424 4.340 -0.001 0.000 0.228 131 R C 2.436 178.877 176.300 0.234 0.000 1.110 131 R CA 1.091 57.321 56.100 0.217 0.000 0.973 131 R CB -0.382 30.089 30.300 0.284 0.000 0.869 131 R HN 0.246 nan 8.270 nan 0.000 0.440 132 A N 0.989 124.041 122.820 0.388 0.000 2.125 132 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 132 A C 1.821 179.491 177.584 0.144 0.000 1.156 132 A CA 1.008 53.224 52.037 0.297 0.000 0.671 132 A CB -0.229 18.962 19.000 0.317 0.000 0.794 132 A HN 0.337 nan 8.150 nan 0.000 0.459 133 Q N -2.150 117.753 119.800 0.170 0.000 2.297 133 Q HA -0.113 4.226 4.340 -0.001 0.000 0.204 133 Q C 1.006 176.877 176.000 -0.216 0.000 0.962 133 Q CA 1.363 57.166 55.803 0.001 0.000 0.879 133 Q CB -0.083 28.678 28.738 0.037 0.000 0.947 133 Q HN 0.903 nan 8.270 nan 0.000 0.462 134 Y N -0.821 119.472 120.300 -0.011 0.000 2.535 134 Y HA 0.234 4.783 4.550 -0.001 0.000 0.264 134 Y C 1.017 176.805 175.900 -0.187 0.000 1.087 134 Y CA -0.409 57.634 58.100 -0.096 0.000 1.285 134 Y CB 0.762 39.107 38.460 -0.191 0.000 1.200 134 Y HN 0.015 nan 8.280 nan 0.000 0.514 135 I N -3.430 117.068 120.570 -0.119 0.000 3.239 135 I HA 0.939 5.108 4.170 -0.001 0.000 0.314 135 I C -0.400 175.570 176.117 -0.244 0.000 1.126 135 I CA -1.361 59.799 61.300 -0.233 0.000 0.973 135 I CB 1.429 39.182 38.000 -0.411 0.000 1.252 135 I HN -0.159 nan 8.210 nan 0.000 0.463 136 E N 1.734 121.786 120.200 -0.247 0.000 2.191 136 E HA 0.685 5.034 4.350 -0.001 0.000 0.274 136 E C -1.976 174.490 176.600 -0.223 0.000 0.948 136 E CA -0.582 55.736 56.400 -0.137 0.000 0.802 136 E CB 1.606 31.284 29.700 -0.037 0.000 1.137 136 E HN 0.467 nan 8.360 nan 0.000 0.397 137 F N 0.899 120.872 119.950 0.038 0.000 2.507 137 F HA 0.519 5.045 4.527 -0.001 0.000 0.327 137 F C 1.292 177.133 175.800 0.068 0.000 1.068 137 F CA -0.508 57.523 58.000 0.052 0.000 0.965 137 F CB 2.624 41.649 39.000 0.041 0.000 1.192 137 F HN 0.581 nan 8.300 nan 0.000 0.476 138 S N 1.598 117.486 115.700 0.314 0.000 2.634 138 S HA 0.389 4.858 4.470 -0.001 0.000 0.261 138 S C -0.119 174.604 174.600 0.206 0.000 1.271 138 S CA -1.061 57.276 58.200 0.228 0.000 0.985 138 S CB 0.672 64.010 63.200 0.229 0.000 0.968 138 S HN 0.384 nan 8.310 nan 0.000 0.568 139 K N 1.194 121.696 120.400 0.169 0.000 2.336 139 K HA 0.284 4.603 4.320 -0.001 0.000 0.262 139 K C -2.549 174.126 176.600 0.124 0.000 0.992 139 K CA -1.698 54.670 56.287 0.135 0.000 0.927 139 K CB -0.568 32.022 32.500 0.149 0.000 0.956 139 K HN 0.451 nan 8.250 nan 0.000 0.495 140 P HA -0.028 nan 4.420 nan 0.000 0.265 140 P C 0.200 177.486 177.300 -0.024 0.000 1.193 140 P CA 0.166 63.178 63.100 -0.147 0.000 0.765 140 P CB 0.085 31.578 31.700 -0.344 0.000 0.823 141 F N 1.925 121.877 119.950 0.004 0.000 2.754 141 F HA 0.409 4.935 4.527 -0.001 0.000 0.297 141 F C 0.510 176.329 175.800 0.033 0.000 1.122 141 F CA -0.057 57.977 58.000 0.055 0.000 1.400 141 F CB 0.079 39.145 39.000 0.111 0.000 1.117 141 F HN 0.079 nan 8.300 nan 0.000 0.587 142 K N 0.130 120.262 120.400 -0.447 0.000 2.525 142 K HA 0.366 4.685 4.320 -0.001 0.000 0.254 142 K C -2.120 174.066 176.600 -0.690 0.000 0.934 142 K CA -0.628 55.420 56.287 -0.398 0.000 0.802 142 K CB 1.393 33.751 32.500 -0.237 0.000 1.295 142 K HN 0.063 nan 8.250 nan 0.000 0.433 143 Y N 3.181 123.346 120.300 -0.224 0.000 2.335 143 Y HA 0.256 4.806 4.550 -0.001 0.000 0.339 143 Y C 0.508 176.180 175.900 -0.380 0.000 0.987 143 Y CA -0.189 57.723 58.100 -0.313 0.000 1.140 143 Y CB 1.761 40.096 38.460 -0.209 0.000 1.173 143 Y HN 0.715 nan 8.280 nan 0.000 0.486 144 Q N 2.116 121.676 119.800 -0.400 0.000 2.778 144 Q HA 0.931 5.271 4.340 -0.001 0.000 0.395 144 Q C -0.596 175.129 176.000 -0.459 0.000 0.645 144 Q CA -0.739 54.803 55.803 -0.436 0.000 0.925 144 Q CB 1.447 29.806 28.738 -0.630 0.000 1.101 144 Q HN 0.668 nan 8.270 nan 0.000 0.445 145 G N -0.630 107.880 108.800 -0.482 0.000 2.435 145 G HA2 0.478 4.438 3.960 -0.001 0.000 0.296 145 G HA3 0.478 4.438 3.960 -0.001 0.000 0.296 145 G C -1.870 172.736 174.900 -0.490 0.000 1.240 145 G CA -0.941 43.865 45.100 -0.491 0.000 0.872 145 G HN 0.439 nan 8.290 nan 0.000 0.480 146 L N 0.370 121.234 121.223 -0.598 0.000 2.334 146 L HA 0.799 5.138 4.340 -0.001 0.000 0.276 146 L C 0.364 176.845 176.870 -0.649 0.000 1.014 146 L CA -0.613 53.798 54.840 -0.714 0.000 0.815 146 L CB 2.102 43.497 42.059 -1.106 0.000 1.268 146 L HN 0.750 nan 8.230 nan 0.000 0.428 147 T N 2.286 116.695 114.554 -0.242 0.000 2.647 147 T HA 0.694 5.043 4.350 -0.001 0.000 0.295 147 T C -1.462 173.344 174.700 0.177 0.000 1.126 147 T CA -0.392 61.732 62.100 0.041 0.000 1.040 147 T CB 1.463 70.331 68.868 -0.001 0.000 1.472 147 T HN 0.369 nan 8.240 nan 0.000 0.500 148 I N 2.062 122.737 120.570 0.174 0.000 2.545 148 I HA 0.547 4.716 4.170 -0.001 0.000 0.292 148 I C -1.234 174.960 176.117 0.129 0.000 1.040 148 I CA -1.001 60.393 61.300 0.156 0.000 1.068 148 I CB 2.085 40.186 38.000 0.168 0.000 1.251 148 I HN 0.406 nan 8.210 nan 0.000 0.424 149 L N 8.197 129.505 121.223 0.142 0.000 2.307 149 L HA 0.786 5.126 4.340 -0.001 0.000 0.284 149 L C -0.518 176.455 176.870 0.172 0.000 1.023 149 L CA -0.284 54.652 54.840 0.160 0.000 0.810 149 L CB 1.552 43.739 42.059 0.213 0.000 1.231 149 L HN 0.491 nan 8.230 nan 0.000 0.423 150 V N 0.486 120.484 119.914 0.140 0.000 3.181 150 V HA 0.854 4.973 4.120 -0.001 0.000 0.308 150 V C -0.173 175.981 176.094 0.100 0.000 1.214 150 V CA -0.655 61.727 62.300 0.137 0.000 1.053 150 V CB 1.009 32.937 31.823 0.174 0.000 1.069 150 V HN 0.851 nan 8.190 nan 0.000 0.441 151 K N 0.938 121.393 120.400 0.092 0.000 2.270 151 K HA 0.446 4.766 4.320 -0.001 0.000 0.276 151 K C 0.208 176.849 176.600 0.069 0.000 1.023 151 K CA -0.095 56.233 56.287 0.068 0.000 0.955 151 K CB 0.408 32.945 32.500 0.061 0.000 0.975 151 K HN 1.083 nan 8.250 nan 0.000 0.471 152 K N 0.552 120.983 120.400 0.050 0.000 2.491 152 K HA 0.204 4.523 4.320 -0.001 0.000 0.279 152 K C 1.100 177.729 176.600 0.048 0.000 1.026 152 K CA 1.692 58.006 56.287 0.044 0.000 1.070 152 K CB -0.284 32.234 32.500 0.030 0.000 0.887 152 K HN 1.065 nan 8.250 nan 0.000 0.481 153 G N 2.623 111.452 108.800 0.048 0.000 2.339 153 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.209 153 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.209 153 G C 0.047 174.984 174.900 0.061 0.000 1.015 153 G CA -0.013 45.116 45.100 0.047 0.000 0.635 153 G HN 0.645 nan 8.290 nan 0.000 0.499 154 T N 2.341 116.949 114.554 0.089 0.000 2.853 154 T HA 0.533 4.882 4.350 -0.001 0.000 0.298 154 T C 0.666 175.421 174.700 0.092 0.000 0.978 154 T CA 0.966 63.142 62.100 0.128 0.000 1.152 154 T CB 0.889 69.880 68.868 0.205 0.000 0.914 154 T HN 1.091 nan 8.240 nan 0.000 0.539 155 R N 3.803 124.335 120.500 0.053 0.000 2.233 155 R HA 0.648 4.988 4.340 -0.001 0.000 0.334 155 R C -0.572 175.700 176.300 -0.047 0.000 1.037 155 R CA -0.403 55.700 56.100 0.005 0.000 0.920 155 R CB -0.163 30.129 30.300 -0.013 0.000 1.137 155 R HN 0.807 nan 8.270 nan 0.000 0.492 156 I N 1.946 122.500 120.570 -0.026 0.000 2.582 156 I HA 0.260 4.429 4.170 -0.001 0.000 0.292 156 I C 1.540 177.634 176.117 -0.039 0.000 1.066 156 I CA -0.672 60.585 61.300 -0.071 0.000 1.053 156 I CB 3.069 41.045 38.000 -0.041 0.000 1.241 156 I HN 0.794 nan 8.210 nan 0.000 0.421 157 T N 1.452 115.970 114.554 -0.061 0.000 2.896 157 T HA 0.305 4.655 4.350 -0.001 0.000 0.263 157 T C 0.797 175.485 174.700 -0.020 0.000 1.050 157 T CA 0.745 62.823 62.100 -0.037 0.000 1.140 157 T CB 0.400 69.240 68.868 -0.047 0.000 0.877 157 T HN 0.876 nan 8.240 nan 0.000 0.457 158 G N 0.381 109.158 108.800 -0.039 0.000 2.367 158 G HA2 0.320 4.280 3.960 -0.001 0.000 0.272 158 G HA3 0.320 4.280 3.960 -0.001 0.000 0.272 158 G C -0.102 174.737 174.900 -0.102 0.000 1.271 158 G CA -0.256 44.830 45.100 -0.022 0.000 0.893 158 G HN 0.165 nan 8.290 nan 0.000 0.485 159 I N 0.871 121.335 120.570 -0.176 0.000 2.700 159 I HA 0.052 4.221 4.170 -0.001 0.000 0.261 159 I C 1.566 177.549 176.117 -0.223 0.000 1.219 159 I CA 1.294 62.386 61.300 -0.346 0.000 1.463 159 I CB -0.466 37.052 38.000 -0.803 0.000 1.092 159 I HN 0.463 nan 8.210 nan 0.000 0.452 160 N N -0.238 118.375 118.700 -0.146 0.000 2.270 160 N HA -0.016 4.724 4.740 -0.001 0.000 0.198 160 N C 0.113 175.560 175.510 -0.106 0.000 1.117 160 N CA -0.179 52.807 53.050 -0.107 0.000 0.845 160 N CB 0.099 38.544 38.487 -0.070 0.000 0.980 160 N HN 0.311 nan 8.380 nan 0.000 0.486 161 D N 1.528 121.848 120.400 -0.134 0.000 2.455 161 D HA -0.001 4.638 4.640 -0.001 0.000 0.241 161 D C -1.608 174.598 176.300 -0.157 0.000 1.138 161 D CA -1.505 52.405 54.000 -0.149 0.000 0.877 161 D CB 1.448 42.134 40.800 -0.190 0.000 1.187 161 D HN 0.020 nan 8.370 nan 0.000 0.451 162 P HA -0.088 nan 4.420 nan 0.000 0.219 162 P C 1.059 178.279 177.300 -0.134 0.000 1.146 162 P CA 1.009 64.042 63.100 -0.112 0.000 0.808 162 P CB 0.208 31.852 31.700 -0.093 0.000 0.779 163 R N -1.169 119.193 120.500 -0.230 0.000 2.280 163 R HA 0.060 4.400 4.340 -0.001 0.000 0.207 163 R C 1.788 177.990 176.300 -0.163 0.000 1.043 163 R CA 0.721 56.655 56.100 -0.276 0.000 1.006 163 R CB -0.389 29.508 30.300 -0.673 0.000 0.885 163 R HN 0.313 nan 8.270 nan 0.000 0.467 164 L N -0.823 120.267 121.223 -0.222 0.000 2.362 164 L HA 0.095 4.434 4.340 -0.001 0.000 0.204 164 L C 2.095 178.907 176.870 -0.097 0.000 1.060 164 L CA 0.151 54.786 54.840 -0.342 0.000 0.827 164 L CB -0.119 41.631 42.059 -0.514 0.000 1.027 164 L HN -0.041 nan 8.230 nan 0.000 0.474 165 R N 0.455 120.911 120.500 -0.074 0.000 2.193 165 R HA 0.004 4.344 4.340 -0.001 0.000 0.213 165 R C 0.630 176.947 176.300 0.028 0.000 1.055 165 R CA 0.547 56.643 56.100 -0.007 0.000 0.995 165 R CB -0.590 29.691 30.300 -0.031 0.000 0.893 165 R HN 0.377 nan 8.270 nan 0.000 0.459 166 N N 1.148 119.857 118.700 0.016 0.000 2.844 166 N HA 0.204 4.943 4.740 -0.001 0.000 0.268 166 N C -2.619 172.920 175.510 0.049 0.000 1.574 166 N CA -1.515 51.553 53.050 0.030 0.000 0.838 166 N CB 0.886 39.376 38.487 0.004 0.000 1.177 166 N HN -0.164 nan 8.380 nan 0.000 0.495 167 P HA -0.042 nan 4.420 nan 0.000 0.263 167 P C -0.887 176.466 177.300 0.089 0.000 1.175 167 P CA 0.371 63.504 63.100 0.055 0.000 0.761 167 P CB 1.053 32.776 31.700 0.039 0.000 0.794 168 S N 0.964 116.730 115.700 0.110 0.000 2.556 168 S HA 0.497 4.967 4.470 -0.001 0.000 0.271 168 S C 0.847 175.568 174.600 0.203 0.000 1.135 168 S CA 0.063 58.349 58.200 0.144 0.000 0.858 168 S CB 0.790 64.054 63.200 0.106 0.000 1.114 168 S HN 0.343 nan 8.310 nan 0.000 0.468 169 D N 1.158 121.662 120.400 0.175 0.000 2.392 169 D HA 0.118 4.757 4.640 -0.001 0.000 0.228 169 D C 1.654 178.044 176.300 0.149 0.000 1.003 169 D CA 1.406 55.506 54.000 0.167 0.000 0.917 169 D CB -0.706 40.166 40.800 0.119 0.000 0.890 169 D HN 0.778 nan 8.370 nan 0.000 0.532 170 K N -0.703 119.786 120.400 0.148 0.000 2.243 170 K HA 0.403 4.722 4.320 -0.001 0.000 0.201 170 K C 0.471 177.155 176.600 0.140 0.000 1.051 170 K CA 0.426 56.788 56.287 0.125 0.000 0.970 170 K CB -0.085 32.470 32.500 0.092 0.000 0.755 170 K HN 0.547 nan 8.250 nan 0.000 0.465 171 F N 0.773 120.749 119.950 0.044 0.000 2.610 171 F HA 0.474 5.000 4.527 -0.001 0.000 0.355 171 F C -0.860 175.104 175.800 0.273 0.000 1.140 171 F CA -1.756 56.279 58.000 0.058 0.000 1.037 171 F CB 1.166 40.157 39.000 -0.015 0.000 1.287 171 F HN -0.034 nan 8.300 nan 0.000 0.457 172 I N 6.829 127.520 120.570 0.202 0.000 2.365 172 I HA 0.250 4.420 4.170 -0.001 0.000 0.291 172 I C -0.858 175.277 176.117 0.030 0.000 1.004 172 I CA -0.740 60.563 61.300 0.004 0.000 1.311 172 I CB 0.773 38.559 38.000 -0.357 0.000 1.401 172 I HN 0.518 nan 8.210 nan 0.000 0.491 173 Y N 4.640 125.079 120.300 0.231 0.000 2.581 173 Y HA 0.947 5.496 4.550 -0.001 0.000 0.345 173 Y C -0.625 175.422 175.900 0.246 0.000 1.036 173 Y CA -1.085 57.121 58.100 0.177 0.000 1.042 173 Y CB 1.442 40.023 38.460 0.202 0.000 1.289 173 Y HN 0.636 nan 8.280 nan 0.000 0.471 174 A N 0.713 123.772 122.820 0.397 0.000 2.536 174 A HA 0.781 5.101 4.320 -0.001 0.000 0.293 174 A C -1.112 176.723 177.584 0.419 0.000 1.119 174 A CA -0.091 52.142 52.037 0.326 0.000 0.654 174 A CB 1.321 20.508 19.000 0.312 0.000 1.291 174 A HN 1.100 nan 8.150 nan 0.000 0.439 175 T N -1.543 113.230 114.554 0.365 0.000 2.591 175 T HA 0.618 4.967 4.350 -0.001 0.000 0.274 175 T C -1.251 173.672 174.700 0.372 0.000 0.945 175 T CA -0.020 62.359 62.100 0.464 0.000 1.087 175 T CB 1.127 70.210 68.868 0.358 0.000 1.416 175 T HN 1.086 nan 8.240 nan 0.000 0.514 176 V N 2.734 122.819 119.914 0.285 0.000 2.439 176 V HA 0.428 4.548 4.120 -0.001 0.000 0.282 176 V C 0.281 176.505 176.094 0.217 0.000 1.039 176 V CA -0.714 61.657 62.300 0.119 0.000 0.913 176 V CB 1.199 32.909 31.823 -0.188 0.000 0.983 176 V HN 0.724 nan 8.190 nan 0.000 0.460 177 K N 3.117 123.613 120.400 0.160 0.000 2.414 177 K HA 0.160 4.480 4.320 -0.001 0.000 0.272 177 K C 0.358 177.084 176.600 0.210 0.000 0.993 177 K CA 0.081 56.461 56.287 0.154 0.000 0.964 177 K CB 0.034 32.584 32.500 0.083 0.000 0.925 177 K HN 0.706 nan 8.250 nan 0.000 0.487 178 Q N -0.604 119.319 119.800 0.205 0.000 2.451 178 Q HA -0.224 4.115 4.340 -0.001 0.000 0.305 178 Q C -0.640 175.555 176.000 0.325 0.000 1.345 178 Q CA 0.756 56.695 55.803 0.226 0.000 0.854 178 Q CB -1.624 27.223 28.738 0.180 0.000 1.162 178 Q HN 0.710 nan 8.270 nan 0.000 0.440 179 S N -2.675 113.236 115.700 0.352 0.000 2.709 179 S HA 0.630 5.100 4.470 -0.001 0.000 0.302 179 S C 1.160 175.939 174.600 0.298 0.000 1.127 179 S CA -0.288 58.146 58.200 0.389 0.000 0.905 179 S CB 1.778 65.303 63.200 0.542 0.000 1.151 179 S HN 0.354 nan 8.310 nan 0.000 0.510 180 S N 0.293 116.101 115.700 0.180 0.000 2.399 180 S HA -0.103 4.367 4.470 -0.001 0.000 0.231 180 S C 1.681 176.404 174.600 0.204 0.000 1.022 180 S CA 1.206 59.497 58.200 0.152 0.000 0.983 180 S CB -1.046 62.166 63.200 0.021 0.000 0.803 180 S HN 0.640 nan 8.310 nan 0.000 0.480 181 V N 2.503 122.555 119.914 0.230 0.000 2.453 181 V HA -0.137 3.982 4.120 -0.001 0.000 0.247 181 V C 2.549 178.969 176.094 0.545 0.000 1.048 181 V CA 2.025 64.548 62.300 0.372 0.000 1.049 181 V CB -1.074 30.992 31.823 0.405 0.000 0.672 181 V HN 0.541 nan 8.190 nan 0.000 0.457 182 D N 0.502 121.171 120.400 0.449 0.000 2.104 182 D HA -0.183 4.457 4.640 -0.001 0.000 0.194 182 D C 1.951 178.499 176.300 0.413 0.000 0.994 182 D CA 1.643 55.909 54.000 0.443 0.000 0.830 182 D CB -0.168 40.846 40.800 0.355 0.000 0.959 182 D HN 0.436 nan 8.370 nan 0.000 0.452 183 I N -0.444 120.308 120.570 0.303 0.000 2.286 183 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 183 I C 2.019 178.221 176.117 0.142 0.000 1.115 183 I CA 0.819 62.229 61.300 0.183 0.000 1.392 183 I CB -0.482 37.622 38.000 0.173 0.000 1.065 183 I HN 0.156 nan 8.210 nan 0.000 0.418 184 Y N 1.407 121.757 120.300 0.083 0.000 2.151 184 Y HA -0.308 4.242 4.550 -0.001 0.000 0.284 184 Y C 2.142 177.948 175.900 -0.156 0.000 1.166 184 Y CA 1.826 59.871 58.100 -0.092 0.000 1.163 184 Y CB -0.380 38.001 38.460 -0.131 0.000 0.974 184 Y HN -0.015 nan 8.280 nan 0.000 0.511 185 F N -0.622 119.398 119.950 0.116 0.000 2.335 185 F HA 0.053 4.579 4.527 -0.001 0.000 0.296 185 F C 2.709 178.367 175.800 -0.237 0.000 1.091 185 F CA 1.460 59.484 58.000 0.041 0.000 1.399 185 F CB -0.936 38.262 39.000 0.331 0.000 1.067 185 F HN -0.035 nan 8.300 nan 0.000 0.520 186 R N 0.878 121.220 120.500 -0.263 0.000 2.115 186 R HA 0.064 4.403 4.340 -0.001 0.000 0.226 186 R C 2.051 178.079 176.300 -0.454 0.000 1.100 186 R CA 1.466 57.048 56.100 -0.864 0.000 0.980 186 R CB -1.978 27.931 30.300 -0.651 0.000 0.875 186 R HN 0.335 nan 8.270 nan 0.000 0.445 187 R N 1.138 121.471 120.500 -0.278 0.000 2.320 187 R HA 0.230 4.570 4.340 -0.001 0.000 0.211 187 R C 0.642 176.805 176.300 -0.229 0.000 0.931 187 R CA 0.499 56.471 56.100 -0.213 0.000 1.071 187 R CB -0.480 29.730 30.300 -0.151 0.000 1.025 187 R HN 0.724 nan 8.270 nan 0.000 0.495 188 Q N -0.559 119.079 119.800 -0.271 0.000 2.339 188 Q HA 0.507 4.846 4.340 -0.001 0.000 0.268 188 Q C 1.341 177.247 176.000 -0.157 0.000 1.027 188 Q CA 0.151 55.804 55.803 -0.249 0.000 0.759 188 Q CB 2.025 30.529 28.738 -0.390 0.000 1.244 188 Q HN 0.125 nan 8.270 nan 0.000 0.464 189 V N 2.612 122.459 119.914 -0.110 0.000 2.380 189 V HA -0.338 3.781 4.120 -0.001 0.000 0.251 189 V C 2.067 178.140 176.094 -0.036 0.000 1.063 189 V CA 3.033 65.298 62.300 -0.058 0.000 1.055 189 V CB -1.134 30.661 31.823 -0.046 0.000 0.657 189 V HN 0.865 nan 8.190 nan 0.000 0.455 190 E N 0.091 120.256 120.200 -0.059 0.000 2.265 190 E HA 0.030 4.379 4.350 -0.001 0.000 0.196 190 E C 1.787 178.380 176.600 -0.011 0.000 0.996 190 E CA 1.300 57.676 56.400 -0.039 0.000 0.832 190 E CB -0.485 29.177 29.700 -0.064 0.000 0.756 190 E HN 0.802 nan 8.360 nan 0.000 0.491 191 L N 0.216 121.430 121.223 -0.015 0.000 2.700 191 L HA 0.157 4.496 4.340 -0.001 0.000 0.234 191 L C 2.151 179.143 176.870 0.204 0.000 1.156 191 L CA 0.085 54.980 54.840 0.091 0.000 0.946 191 L CB 0.404 42.478 42.059 0.025 0.000 1.216 191 L HN 0.140 nan 8.230 nan 0.000 0.493 192 S N 0.074 115.856 115.700 0.137 0.000 2.365 192 S HA -0.200 4.270 4.470 -0.001 0.000 0.225 192 S C 2.032 176.774 174.600 0.237 0.000 1.039 192 S CA 2.219 60.532 58.200 0.188 0.000 1.033 192 S CB -0.188 63.079 63.200 0.112 0.000 0.887 192 S HN 0.462 nan 8.310 nan 0.000 0.447 193 T N 2.402 117.067 114.554 0.185 0.000 2.746 193 T HA -0.008 4.341 4.350 -0.001 0.000 0.267 193 T C 1.821 176.670 174.700 0.248 0.000 1.039 193 T CA 1.233 63.441 62.100 0.181 0.000 1.142 193 T CB -0.301 68.649 68.868 0.137 0.000 0.866 193 T HN 0.338 nan 8.240 nan 0.000 0.444 194 M N -0.335 119.455 119.600 0.316 0.000 2.132 194 M HA -0.034 4.445 4.480 -0.001 0.000 0.263 194 M C 2.226 178.765 176.300 0.398 0.000 1.065 194 M CA 1.534 57.093 55.300 0.431 0.000 1.122 194 M CB -0.470 32.425 32.600 0.492 0.000 1.365 194 M HN 0.237 nan 8.290 nan 0.000 0.411 195 Y N 1.484 121.952 120.300 0.280 0.000 2.165 195 Y HA -0.317 4.232 4.550 -0.001 0.000 0.286 195 Y C 2.694 178.670 175.900 0.127 0.000 1.155 195 Y CA 2.771 60.997 58.100 0.209 0.000 1.164 195 Y CB -0.813 37.777 38.460 0.216 0.000 0.978 195 Y HN 0.189 nan 8.280 nan 0.000 0.513 196 R N 0.011 120.557 120.500 0.077 0.000 2.120 196 R HA -0.185 4.155 4.340 -0.001 0.000 0.234 196 R C 2.307 178.555 176.300 -0.086 0.000 1.123 196 R CA 1.938 58.004 56.100 -0.057 0.000 0.975 196 R CB -2.090 28.246 30.300 0.061 0.000 0.866 196 R HN 0.775 nan 8.270 nan 0.000 0.446 197 H N -0.347 118.671 119.070 -0.088 0.000 2.333 197 H HA 0.132 4.688 4.556 -0.001 0.000 0.302 197 H C 2.139 177.356 175.328 -0.184 0.000 1.075 197 H CA 1.812 57.777 56.048 -0.138 0.000 1.348 197 H CB -0.091 29.556 29.762 -0.190 0.000 1.393 197 H HN 0.422 nan 8.280 nan 0.000 0.509 198 M N 0.779 120.314 119.600 -0.108 0.000 2.213 198 M HA -0.138 4.341 4.480 -0.001 0.000 0.263 198 M C 2.717 178.889 176.300 -0.213 0.000 1.062 198 M CA 1.866 57.096 55.300 -0.117 0.000 1.105 198 M CB -0.281 32.317 32.600 -0.003 0.000 1.385 198 M HN 0.483 nan 8.290 nan 0.000 0.417 199 E N 1.078 121.077 120.200 -0.336 0.000 2.219 199 E HA -0.232 4.117 4.350 -0.001 0.000 0.198 199 E C 1.969 178.367 176.600 -0.335 0.000 0.998 199 E CA 2.136 58.315 56.400 -0.369 0.000 0.818 199 E CB -1.164 28.233 29.700 -0.504 0.000 0.741 199 E HN 0.722 nan 8.360 nan 0.000 0.477 200 K N 0.002 120.131 120.400 -0.452 0.000 2.444 200 K HA 0.082 4.401 4.320 -0.001 0.000 0.193 200 K C 1.493 177.599 176.600 -0.823 0.000 1.024 200 K CA 0.921 56.835 56.287 -0.621 0.000 1.077 200 K CB -0.278 31.776 32.500 -0.743 0.000 0.833 200 K HN 0.744 nan 8.250 nan 0.000 0.517 201 H N -0.964 117.932 119.070 -0.290 0.000 3.398 201 H HA 0.171 4.726 4.556 -0.001 0.000 0.260 201 H C -0.353 174.856 175.328 -0.198 0.000 1.189 201 H CA -0.717 55.175 56.048 -0.259 0.000 1.145 201 H CB 0.371 29.985 29.762 -0.245 0.000 1.599 201 H HN 0.267 nan 8.280 nan 0.000 0.615 202 N N 1.531 120.202 118.700 -0.049 0.000 2.345 202 N HA -0.077 4.663 4.740 -0.001 0.000 0.243 202 N C -0.249 175.212 175.510 -0.082 0.000 1.246 202 N CA 0.723 53.796 53.050 0.039 0.000 0.863 202 N CB 0.484 38.994 38.487 0.038 0.000 1.096 202 N HN 0.145 nan 8.380 nan 0.000 0.446 203 Y N 0.455 120.711 120.300 -0.074 0.000 2.432 203 Y HA 0.170 4.720 4.550 -0.001 0.000 0.322 203 Y C 1.712 177.559 175.900 -0.088 0.000 1.246 203 Y CA -0.637 57.391 58.100 -0.120 0.000 1.268 203 Y CB 0.871 39.191 38.460 -0.232 0.000 1.276 203 Y HN 0.420 nan 8.280 nan 0.000 0.499 204 E N 0.340 120.564 120.200 0.040 0.000 2.208 204 E HA -0.014 4.336 4.350 -0.001 0.000 0.193 204 E C 0.026 176.646 176.600 0.034 0.000 0.988 204 E CA 0.776 57.191 56.400 0.025 0.000 0.828 204 E CB 0.005 29.706 29.700 0.002 0.000 0.763 204 E HN 0.503 nan 8.360 nan 0.000 0.478 205 S N -2.040 113.663 115.700 0.006 0.000 2.579 205 S HA 0.645 5.114 4.470 -0.001 0.000 0.272 205 S C 0.656 175.137 174.600 -0.198 0.000 1.141 205 S CA -0.291 57.883 58.200 -0.044 0.000 0.843 205 S CB 1.782 64.979 63.200 -0.007 0.000 1.122 205 S HN -0.035 nan 8.310 nan 0.000 0.468 206 A N 1.528 124.202 122.820 -0.245 0.000 1.902 206 A HA 0.278 4.598 4.320 -0.001 0.000 0.217 206 A C 2.318 179.701 177.584 -0.335 0.000 1.181 206 A CA 1.917 53.720 52.037 -0.390 0.000 0.623 206 A CB -1.606 17.242 19.000 -0.253 0.000 0.818 206 A HN 1.604 nan 8.150 nan 0.000 0.443 207 A N -0.043 122.669 122.820 -0.179 0.000 1.908 207 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 207 A C 1.909 179.385 177.584 -0.180 0.000 1.181 207 A CA 1.771 53.734 52.037 -0.124 0.000 0.627 207 A CB -0.552 18.438 19.000 -0.017 0.000 0.818 207 A HN 0.658 nan 8.150 nan 0.000 0.445 208 E N -0.352 119.738 120.200 -0.183 0.000 2.106 208 E HA -0.063 4.286 4.350 -0.001 0.000 0.192 208 E C 2.310 178.625 176.600 -0.474 0.000 0.984 208 E CA 0.865 57.166 56.400 -0.165 0.000 0.806 208 E CB -0.277 29.438 29.700 0.026 0.000 0.750 208 E HN 0.629 nan 8.360 nan 0.000 0.458 209 A N 1.163 123.462 122.820 -0.868 0.000 1.898 209 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 209 A C 2.172 179.143 177.584 -1.022 0.000 1.181 209 A CA 1.007 52.117 52.037 -1.544 0.000 0.620 209 A CB -0.536 17.131 19.000 -2.223 0.000 0.819 209 A HN 0.123 nan 8.150 nan 0.000 0.442 210 I N -0.795 119.357 120.570 -0.697 0.000 2.226 210 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 210 I C 2.734 178.723 176.117 -0.214 0.000 1.100 210 I CA 1.752 62.881 61.300 -0.285 0.000 1.374 210 I CB -0.236 37.713 38.000 -0.084 0.000 1.057 210 I HN 0.381 nan 8.210 nan 0.000 0.413 211 Q N 1.245 120.915 119.800 -0.216 0.000 2.124 211 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 211 Q C 2.157 178.062 176.000 -0.158 0.000 0.977 211 Q CA 2.139 57.861 55.803 -0.135 0.000 0.850 211 Q CB -0.314 28.367 28.738 -0.094 0.000 0.901 211 Q HN 0.496 nan 8.270 nan 0.000 0.429 212 A N -0.683 121.980 122.820 -0.262 0.000 1.933 212 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 212 A C 2.247 179.704 177.584 -0.212 0.000 1.175 212 A CA 1.593 53.489 52.037 -0.236 0.000 0.628 212 A CB -0.739 18.039 19.000 -0.370 0.000 0.814 212 A HN 0.272 nan 8.150 nan 0.000 0.444 213 V N 0.050 119.828 119.914 -0.228 0.000 2.358 213 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 213 V C 2.636 178.684 176.094 -0.077 0.000 1.047 213 V CA 2.235 64.454 62.300 -0.134 0.000 1.035 213 V CB -0.804 30.979 31.823 -0.066 0.000 0.658 213 V HN 0.717 nan 8.190 nan 0.000 0.452 214 R N 0.379 120.838 120.500 -0.069 0.000 2.096 214 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 214 R C 1.432 177.711 176.300 -0.035 0.000 1.127 214 R CA 1.916 57.995 56.100 -0.036 0.000 0.968 214 R CB -0.221 30.060 30.300 -0.031 0.000 0.861 214 R HN 0.477 nan 8.270 nan 0.000 0.440 215 D N 0.496 120.863 120.400 -0.055 0.000 2.328 215 D HA 0.014 4.654 4.640 -0.001 0.000 0.226 215 D C -0.211 176.058 176.300 -0.051 0.000 1.066 215 D CA 0.183 54.157 54.000 -0.044 0.000 0.861 215 D CB 0.145 40.919 40.800 -0.044 0.000 0.912 215 D HN 0.253 nan 8.370 nan 0.000 0.521 216 N N 0.415 119.075 118.700 -0.066 0.000 2.741 216 N HA -0.195 4.545 4.740 -0.001 0.000 0.250 216 N C 0.694 176.106 175.510 -0.164 0.000 1.115 216 N CA 0.584 53.587 53.050 -0.078 0.000 0.724 216 N CB -1.007 37.473 38.487 -0.011 0.000 1.090 216 N HN 0.408 nan 8.380 nan 0.000 0.558 217 K N -0.479 119.810 120.400 -0.185 0.000 2.354 217 K HA 0.165 4.485 4.320 -0.001 0.000 0.194 217 K C 0.369 176.786 176.600 -0.304 0.000 1.045 217 K CA 0.183 56.353 56.287 -0.195 0.000 1.026 217 K CB 0.594 33.043 32.500 -0.084 0.000 0.866 217 K HN 0.079 nan 8.250 nan 0.000 0.530 218 L N 0.306 121.318 121.223 -0.353 0.000 2.410 218 L HA 0.278 4.618 4.340 -0.001 0.000 0.270 218 L C 0.308 176.917 176.870 -0.435 0.000 0.983 218 L CA -0.383 54.236 54.840 -0.369 0.000 0.822 218 L CB 1.333 43.233 42.059 -0.265 0.000 1.285 218 L HN 0.027 nan 8.230 nan 0.000 0.409 219 H N 3.813 122.699 119.070 -0.308 0.000 2.497 219 H HA 0.510 5.065 4.556 -0.001 0.000 0.282 219 H C 0.038 175.198 175.328 -0.279 0.000 1.003 219 H CA 0.785 56.544 56.048 -0.483 0.000 1.307 219 H CB 0.512 29.517 29.762 -1.261 0.000 1.437 219 H HN 0.575 nan 8.280 nan 0.000 0.544 220 A N 0.664 123.478 122.820 -0.010 0.000 2.517 220 A HA 0.413 4.733 4.320 -0.001 0.000 0.297 220 A C -1.933 175.822 177.584 0.284 0.000 1.050 220 A CA -0.598 51.555 52.037 0.193 0.000 0.694 220 A CB 1.541 20.737 19.000 0.327 0.000 1.277 220 A HN 0.072 nan 8.150 nan 0.000 0.400 221 F N 3.349 123.352 119.950 0.088 0.000 2.477 221 F HA 0.701 5.228 4.527 -0.001 0.000 0.335 221 F C -0.906 175.003 175.800 0.182 0.000 1.130 221 F CA -1.644 56.404 58.000 0.080 0.000 0.948 221 F CB 0.940 39.922 39.000 -0.030 0.000 1.154 221 F HN 0.447 nan 8.300 nan 0.000 0.439 222 I N 6.967 127.567 120.570 0.050 0.000 2.315 222 I HA 0.264 4.434 4.170 -0.001 0.000 0.291 222 I C -0.546 175.511 176.117 -0.099 0.000 1.006 222 I CA -0.156 61.172 61.300 0.048 0.000 1.265 222 I CB 0.747 38.876 38.000 0.215 0.000 1.387 222 I HN 0.657 nan 8.210 nan 0.000 0.475 223 W N 5.217 126.254 121.300 -0.437 0.000 2.826 223 W HA 0.197 4.857 4.660 -0.000 0.000 0.410 223 W C -1.298 175.063 176.519 -0.264 0.000 1.128 223 W CA -0.694 56.371 57.345 -0.467 0.000 1.176 223 W CB 1.557 30.418 29.460 -0.999 0.000 1.475 223 W HN 0.260 nan 8.180 nan 0.000 0.588 224 D N 1.756 121.587 120.400 -0.947 0.000 2.493 224 D HA 0.002 4.641 4.640 -0.001 0.000 0.240 224 D C 1.518 177.647 176.300 -0.284 0.000 1.142 224 D CA 0.970 54.569 54.000 -0.668 0.000 0.872 224 D CB 1.619 41.977 40.800 -0.736 0.000 1.173 224 D HN 0.378 nan 8.370 nan 0.000 0.467 225 S N 2.057 117.608 115.700 -0.248 0.000 2.402 225 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 225 S C 1.893 176.483 174.600 -0.017 0.000 1.021 225 S CA 0.741 58.870 58.200 -0.118 0.000 0.974 225 S CB -0.075 63.028 63.200 -0.161 0.000 0.800 225 S HN 0.516 nan 8.310 nan 0.000 0.484 226 A N 1.354 124.152 122.820 -0.037 0.000 1.933 226 A HA 0.060 4.379 4.320 -0.001 0.000 0.218 226 A C 2.372 180.146 177.584 0.317 0.000 1.175 226 A CA 1.725 53.850 52.037 0.147 0.000 0.628 226 A CB -0.928 18.194 19.000 0.203 0.000 0.814 226 A HN 0.466 nan 8.150 nan 0.000 0.444 227 V N -0.185 119.917 119.914 0.313 0.000 2.379 227 V HA -0.133 3.986 4.120 -0.001 0.000 0.243 227 V C 2.501 178.814 176.094 0.366 0.000 1.035 227 V CA 1.509 64.050 62.300 0.403 0.000 1.035 227 V CB -0.629 31.477 31.823 0.472 0.000 0.673 227 V HN 0.545 nan 8.190 nan 0.000 0.457 228 L N -0.214 121.174 121.223 0.274 0.000 2.093 228 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 228 L C 2.529 179.500 176.870 0.168 0.000 1.085 228 L CA 1.640 56.614 54.840 0.223 0.000 0.755 228 L CB -0.631 41.516 42.059 0.147 0.000 0.904 228 L HN 0.408 nan 8.230 nan 0.000 0.435 229 E N -0.389 119.900 120.200 0.148 0.000 2.150 229 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 229 E C 1.974 178.652 176.600 0.130 0.000 0.985 229 E CA 1.038 57.505 56.400 0.112 0.000 0.814 229 E CB -0.075 29.678 29.700 0.089 0.000 0.752 229 E HN 0.373 nan 8.360 nan 0.000 0.466 230 F N 2.358 122.356 119.950 0.080 0.000 2.084 230 F HA -0.143 4.383 4.527 -0.001 0.000 0.296 230 F C 2.153 177.998 175.800 0.074 0.000 1.111 230 F CA 1.294 59.337 58.000 0.072 0.000 1.224 230 F CB 0.070 39.123 39.000 0.088 0.000 0.991 230 F HN -0.155 nan 8.300 nan 0.000 0.471 231 E N 0.733 120.976 120.200 0.071 0.000 2.058 231 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 231 E C 2.395 178.945 176.600 -0.083 0.000 0.997 231 E CA 1.371 57.762 56.400 -0.015 0.000 0.801 231 E CB -0.901 28.896 29.700 0.161 0.000 0.746 231 E HN 0.499 nan 8.360 nan 0.000 0.450 232 A N 0.835 123.646 122.820 -0.015 0.000 1.969 232 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 232 A C 2.373 179.912 177.584 -0.075 0.000 1.169 232 A CA 1.506 53.532 52.037 -0.019 0.000 0.635 232 A CB -0.253 18.762 19.000 0.024 0.000 0.810 232 A HN 0.131 nan 8.150 nan 0.000 0.445 233 S N -1.517 114.104 115.700 -0.132 0.000 2.522 233 S HA 0.127 4.597 4.470 -0.001 0.000 0.227 233 S C 2.129 176.585 174.600 -0.240 0.000 0.986 233 S CA 1.119 59.223 58.200 -0.160 0.000 0.929 233 S CB 0.082 63.197 63.200 -0.142 0.000 0.769 233 S HN 0.881 nan 8.310 nan 0.000 0.529 234 Q N 0.988 120.589 119.800 -0.330 0.000 2.378 234 Q HA 0.270 4.610 4.340 -0.001 0.000 0.216 234 Q C 0.544 176.454 176.000 -0.150 0.000 0.892 234 Q CA 0.405 56.023 55.803 -0.307 0.000 0.931 234 Q CB -0.243 28.205 28.738 -0.484 0.000 1.086 234 Q HN 0.451 nan 8.270 nan 0.000 0.528 235 K N -0.224 120.109 120.400 -0.112 0.000 2.559 235 K HA 0.415 4.735 4.320 -0.001 0.000 0.249 235 K C -0.338 176.240 176.600 -0.036 0.000 0.958 235 K CA -0.586 55.670 56.287 -0.052 0.000 0.901 235 K CB 1.321 33.803 32.500 -0.030 0.000 1.124 235 K HN 0.236 nan 8.250 nan 0.000 0.437 236 c N 2.037 120.620 118.600 -0.027 0.000 2.511 236 c HA -0.061 4.508 4.570 -0.001 0.000 0.277 236 c C 1.520 175.608 174.090 -0.004 0.000 1.451 236 c CA 0.689 57.008 56.329 -0.017 0.000 1.735 236 c CB -0.985 41.515 42.510 -0.016 0.000 1.704 236 c HN 0.849 nan 8.230 nan 0.000 0.571 237 D N -0.476 119.924 120.400 0.000 0.000 2.349 237 D HA 0.061 4.701 4.640 -0.001 0.000 0.214 237 D C 0.378 176.688 176.300 0.018 0.000 1.063 237 D CA 0.369 54.375 54.000 0.010 0.000 0.847 237 D CB 0.094 40.900 40.800 0.009 0.000 0.933 237 D HN 0.369 nan 8.370 nan 0.000 0.513 238 L N 1.096 122.328 121.223 0.015 0.000 2.362 238 L HA 0.557 4.896 4.340 -0.001 0.000 0.271 238 L C -0.228 176.660 176.870 0.030 0.000 1.002 238 L CA -1.226 53.632 54.840 0.029 0.000 0.818 238 L CB 2.325 44.403 42.059 0.032 0.000 1.298 238 L HN -0.123 nan 8.230 nan 0.000 0.420 239 V N -1.161 118.782 119.914 0.048 0.000 3.160 239 V HA 0.843 4.963 4.120 -0.001 0.000 0.310 239 V C -0.248 175.886 176.094 0.066 0.000 1.181 239 V CA -0.553 61.775 62.300 0.046 0.000 1.047 239 V CB 1.957 33.805 31.823 0.041 0.000 1.068 239 V HN 0.816 nan 8.190 nan 0.000 0.441 240 T N -1.934 112.656 114.554 0.060 0.000 2.949 240 T HA 0.509 4.858 4.350 -0.001 0.000 0.287 240 T C 0.723 175.462 174.700 0.065 0.000 1.034 240 T CA 0.159 62.301 62.100 0.071 0.000 1.018 240 T CB 1.326 70.232 68.868 0.064 0.000 1.135 240 T HN 1.448 nan 8.240 nan 0.000 0.532 241 T N -1.670 112.930 114.554 0.076 0.000 3.380 241 T HA 0.494 4.844 4.350 -0.001 0.000 0.250 241 T C 1.414 176.148 174.700 0.057 0.000 1.082 241 T CA 0.195 62.336 62.100 0.068 0.000 0.968 241 T CB -1.259 67.658 68.868 0.081 0.000 1.027 241 T HN 1.660 nan 8.240 nan 0.000 0.575 242 G N 1.125 109.953 108.800 0.047 0.000 2.596 242 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.258 242 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.258 242 G C 0.075 174.993 174.900 0.030 0.000 1.207 242 G CA 0.235 45.356 45.100 0.034 0.000 0.954 242 G HN 1.082 nan 8.290 nan 0.000 0.551 243 E N 1.155 121.373 120.200 0.031 0.000 2.415 243 E HA 0.518 4.868 4.350 -0.001 0.000 0.262 243 E C 0.878 177.499 176.600 0.036 0.000 1.038 243 E CA 0.514 56.927 56.400 0.022 0.000 0.921 243 E CB 0.034 29.749 29.700 0.025 0.000 0.950 243 E HN 1.058 nan 8.360 nan 0.000 0.438 244 L N 1.403 122.615 121.223 -0.018 0.000 2.397 244 L HA 0.364 4.704 4.340 -0.001 0.000 0.271 244 L C 1.102 177.971 176.870 -0.001 0.000 1.148 244 L CA -0.164 54.626 54.840 -0.083 0.000 0.825 244 L CB 0.479 42.427 42.059 -0.186 0.000 1.117 244 L HN 0.912 nan 8.230 nan 0.000 0.456 245 F N 0.576 120.525 119.950 -0.003 0.000 2.727 245 F HA 0.442 4.968 4.527 -0.001 0.000 0.302 245 F C -0.221 175.651 175.800 0.120 0.000 1.097 245 F CA -0.700 57.323 58.000 0.039 0.000 1.330 245 F CB 0.067 39.094 39.000 0.045 0.000 1.084 245 F HN 0.182 nan 8.300 nan 0.000 0.578 246 F N 1.155 120.855 119.950 -0.416 0.000 2.688 246 F HA 0.692 5.219 4.527 -0.001 0.000 0.308 246 F C -0.777 174.795 175.800 -0.381 0.000 1.117 246 F CA -1.246 56.544 58.000 -0.349 0.000 0.976 246 F CB 0.877 39.563 39.000 -0.524 0.000 1.291 246 F HN 0.049 nan 8.300 nan 0.000 0.439 247 R N 2.181 122.028 120.500 -1.088 0.000 2.562 247 R HA 0.952 5.292 4.340 -0.001 0.000 0.298 247 R C -1.055 174.612 176.300 -1.055 0.000 0.961 247 R CA -0.124 55.473 56.100 -0.839 0.000 0.881 247 R CB 1.093 31.076 30.300 -0.527 0.000 1.159 247 R HN 1.461 nan 8.270 nan 0.000 0.450 248 S N -0.489 114.802 115.700 -0.681 0.000 2.588 248 S HA 0.828 5.298 4.470 -0.001 0.000 0.269 248 S C -0.037 174.268 174.600 -0.490 0.000 1.157 248 S CA -0.295 57.586 58.200 -0.531 0.000 0.824 248 S CB 1.522 64.481 63.200 -0.403 0.000 1.126 248 S HN 1.599 nan 8.310 nan 0.000 0.464 249 G N -0.161 108.385 108.800 -0.424 0.000 2.489 249 G HA2 0.708 4.667 3.960 -0.001 0.000 0.327 249 G HA3 0.708 4.667 3.960 -0.001 0.000 0.327 249 G C -1.353 173.249 174.900 -0.498 0.000 1.189 249 G CA -1.074 43.723 45.100 -0.504 0.000 0.962 249 G HN 0.597 nan 8.290 nan 0.000 0.486 250 F N -0.054 119.487 119.950 -0.681 0.000 2.421 250 F HA 0.623 5.150 4.527 -0.001 0.000 0.337 250 F C 0.926 176.235 175.800 -0.818 0.000 1.105 250 F CA -0.590 56.918 58.000 -0.821 0.000 1.049 250 F CB 2.500 40.742 39.000 -1.263 0.000 1.139 250 F HN 0.642 nan 8.300 nan 0.000 0.479 251 G N 2.998 111.731 108.800 -0.111 0.000 2.642 251 G HA2 0.574 4.533 3.960 -0.001 0.000 0.293 251 G HA3 0.574 4.533 3.960 -0.001 0.000 0.293 251 G C -1.397 173.792 174.900 0.481 0.000 1.341 251 G CA -0.789 44.433 45.100 0.203 0.000 0.916 251 G HN 0.317 nan 8.290 nan 0.000 0.474 252 I N 1.016 121.862 120.570 0.460 0.000 2.474 252 I HA 0.388 4.557 4.170 -0.001 0.000 0.287 252 I C 1.066 177.312 176.117 0.215 0.000 1.048 252 I CA -0.210 61.264 61.300 0.289 0.000 1.383 252 I CB 0.780 38.889 38.000 0.182 0.000 1.412 252 I HN 0.486 nan 8.210 nan 0.000 0.531 253 G N 6.576 115.420 108.800 0.073 0.000 2.379 253 G HA2 0.725 4.684 3.960 -0.001 0.000 0.327 253 G HA3 0.725 4.684 3.960 -0.001 0.000 0.327 253 G C -0.697 174.142 174.900 -0.101 0.000 1.145 253 G CA -0.528 44.495 45.100 -0.129 0.000 0.905 253 G HN 0.502 nan 8.290 nan 0.000 0.466 254 M N 0.615 120.142 119.600 -0.122 0.000 2.618 254 M HA 0.456 4.935 4.480 -0.001 0.000 0.281 254 M C 0.080 176.343 176.300 -0.062 0.000 1.267 254 M CA -0.820 54.472 55.300 -0.013 0.000 0.845 254 M CB 2.771 35.435 32.600 0.106 0.000 1.732 254 M HN 0.367 nan 8.290 nan 0.000 0.461 255 R N 1.017 121.513 120.500 -0.006 0.000 2.641 255 R HA 0.280 4.619 4.340 -0.001 0.000 0.269 255 R C -0.413 175.859 176.300 -0.046 0.000 1.074 255 R CA -0.248 55.828 56.100 -0.040 0.000 1.133 255 R CB 0.541 30.833 30.300 -0.013 0.000 1.029 255 R HN 0.497 nan 8.270 nan 0.000 0.488 256 K N 1.758 122.124 120.400 -0.056 0.000 2.414 256 K HA -0.088 4.232 4.320 -0.001 0.000 0.272 256 K C -0.271 176.298 176.600 -0.053 0.000 0.993 256 K CA 0.369 56.626 56.287 -0.050 0.000 0.964 256 K CB 0.321 32.792 32.500 -0.047 0.000 0.925 256 K HN 0.647 nan 8.250 nan 0.000 0.487 257 D N 0.444 120.813 120.400 -0.051 0.000 2.800 257 D HA -0.157 4.483 4.640 -0.001 0.000 0.232 257 D C -0.365 175.868 176.300 -0.112 0.000 1.137 257 D CA 0.885 54.844 54.000 -0.068 0.000 0.718 257 D CB -1.000 39.762 40.800 -0.062 0.000 1.084 257 D HN 0.458 nan 8.370 nan 0.000 0.432 258 S N -0.857 114.774 115.700 -0.114 0.000 2.617 258 S HA 0.583 5.053 4.470 -0.001 0.000 0.269 258 S C -0.498 173.933 174.600 -0.281 0.000 1.292 258 S CA 0.024 58.093 58.200 -0.218 0.000 1.010 258 S CB 1.903 65.056 63.200 -0.077 0.000 0.944 258 S HN 0.113 nan 8.310 nan 0.000 0.536 259 P HA 0.212 nan 4.420 nan 0.000 0.255 259 P C 0.860 177.945 177.300 -0.358 0.000 1.248 259 P CA 0.310 63.120 63.100 -0.484 0.000 0.807 259 P CB -0.089 31.261 31.700 -0.584 0.000 1.150 260 W N -1.082 120.201 121.300 -0.029 0.000 3.013 260 W HA 0.167 4.827 4.660 -0.001 0.000 0.280 260 W C 2.347 178.869 176.519 0.005 0.000 1.249 260 W CA 0.783 58.115 57.345 -0.021 0.000 1.577 260 W CB -0.693 28.721 29.460 -0.075 0.000 1.057 260 W HN 0.199 nan 8.180 nan 0.000 0.613 261 K N 1.338 121.848 120.400 0.184 0.000 2.015 261 K HA -0.304 4.016 4.320 -0.001 0.000 0.216 261 K C 2.038 178.711 176.600 0.122 0.000 1.052 261 K CA 3.378 59.746 56.287 0.135 0.000 0.937 261 K CB -1.438 31.111 32.500 0.080 0.000 0.719 261 K HN 0.263 nan 8.250 nan 0.000 0.446 262 Q N 1.316 121.172 119.800 0.094 0.000 2.061 262 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 262 Q C 2.240 178.300 176.000 0.101 0.000 0.984 262 Q CA 2.044 57.898 55.803 0.084 0.000 0.846 262 Q CB -0.910 27.864 28.738 0.060 0.000 0.902 262 Q HN 0.807 nan 8.270 nan 0.000 0.421 263 N N 0.018 118.791 118.700 0.122 0.000 2.244 263 N HA -0.076 4.663 4.740 -0.001 0.000 0.183 263 N C 1.894 177.485 175.510 0.134 0.000 1.016 263 N CA 1.459 54.586 53.050 0.130 0.000 0.866 263 N CB -0.109 38.475 38.487 0.162 0.000 0.980 263 N HN 0.385 nan 8.380 nan 0.000 0.430 264 V N 0.825 120.833 119.914 0.157 0.000 2.307 264 V HA -0.150 3.970 4.120 -0.001 0.000 0.245 264 V C 2.238 178.407 176.094 0.125 0.000 1.045 264 V CA 1.459 63.843 62.300 0.140 0.000 1.024 264 V CB -0.552 31.360 31.823 0.147 0.000 0.651 264 V HN 0.248 nan 8.190 nan 0.000 0.449 265 S N -0.238 115.540 115.700 0.130 0.000 2.402 265 S HA -0.055 4.415 4.470 -0.001 0.000 0.229 265 S C 1.882 176.552 174.600 0.117 0.000 1.021 265 S CA 1.214 59.493 58.200 0.132 0.000 0.974 265 S CB -0.288 62.988 63.200 0.127 0.000 0.800 265 S HN 0.441 nan 8.310 nan 0.000 0.484 266 L N 0.677 121.959 121.223 0.098 0.000 2.046 266 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 266 L C 2.694 179.605 176.870 0.068 0.000 1.077 266 L CA 1.162 56.050 54.840 0.081 0.000 0.747 266 L CB -0.523 41.577 42.059 0.068 0.000 0.896 266 L HN 0.327 nan 8.230 nan 0.000 0.432 267 S N 0.166 115.900 115.700 0.058 0.000 2.368 267 S HA -0.137 4.332 4.470 -0.001 0.000 0.224 267 S C 1.972 176.585 174.600 0.022 0.000 1.029 267 S CA 1.082 59.292 58.200 0.017 0.000 0.988 267 S CB -0.182 63.017 63.200 -0.001 0.000 0.838 267 S HN 0.289 nan 8.310 nan 0.000 0.462 268 I N 1.184 121.792 120.570 0.065 0.000 2.286 268 I HA -0.152 4.017 4.170 -0.001 0.000 0.248 268 I C 2.329 178.521 176.117 0.125 0.000 1.115 268 I CA 0.852 62.196 61.300 0.074 0.000 1.392 268 I CB -0.338 37.753 38.000 0.151 0.000 1.065 268 I HN 0.345 nan 8.210 nan 0.000 0.418 269 L N 1.777 123.105 121.223 0.175 0.000 1.989 269 L HA -0.243 4.096 4.340 -0.001 0.000 0.211 269 L C 2.776 179.747 176.870 0.168 0.000 1.071 269 L CA 2.829 57.796 54.840 0.213 0.000 0.749 269 L CB -1.123 41.026 42.059 0.149 0.000 0.890 269 L HN 0.165 nan 8.230 nan 0.000 0.431 270 K N -0.967 119.491 120.400 0.097 0.000 2.063 270 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 270 K C 2.164 178.812 176.600 0.079 0.000 1.048 270 K CA 2.034 58.362 56.287 0.068 0.000 0.928 270 K CB -1.610 30.901 32.500 0.018 0.000 0.713 270 K HN 0.597 nan 8.250 nan 0.000 0.442 271 S N -0.047 115.688 115.700 0.057 0.000 2.402 271 S HA -0.104 4.366 4.470 -0.001 0.000 0.229 271 S C 1.903 176.582 174.600 0.132 0.000 1.021 271 S CA 0.712 58.975 58.200 0.105 0.000 0.974 271 S CB -0.306 62.965 63.200 0.118 0.000 0.800 271 S HN 0.680 nan 8.310 nan 0.000 0.484 272 H N 1.185 120.359 119.070 0.173 0.000 2.470 272 H HA 0.118 4.674 4.556 -0.001 0.000 0.289 272 H C 1.914 177.325 175.328 0.138 0.000 1.033 272 H CA 0.942 57.093 56.048 0.172 0.000 1.331 272 H CB 0.047 29.918 29.762 0.182 0.000 1.414 272 H HN 0.555 nan 8.280 nan 0.000 0.545 273 E N 0.686 121.026 120.200 0.233 0.000 2.170 273 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 273 E C 1.226 177.900 176.600 0.123 0.000 0.981 273 E CA 0.885 57.377 56.400 0.154 0.000 0.830 273 E CB 0.112 29.883 29.700 0.117 0.000 0.775 273 E HN 0.485 nan 8.360 nan 0.000 0.470 274 N N -0.753 118.022 118.700 0.125 0.000 2.230 274 N HA 0.083 4.822 4.740 -0.001 0.000 0.202 274 N C 0.968 176.551 175.510 0.121 0.000 1.119 274 N CA 0.659 53.773 53.050 0.106 0.000 0.851 274 N CB 1.033 39.570 38.487 0.084 0.000 0.990 274 N HN 0.144 nan 8.380 nan 0.000 0.497 275 G N -0.124 108.760 108.800 0.139 0.000 2.195 275 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.246 275 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.246 275 G C 0.460 175.434 174.900 0.124 0.000 0.984 275 G CA 0.230 45.402 45.100 0.121 0.000 0.633 275 G HN 0.329 nan 8.290 nan 0.000 0.525 276 F N 1.339 121.296 119.950 0.012 0.000 2.102 276 F HA 0.049 4.576 4.527 -0.001 0.000 0.298 276 F C 2.701 178.479 175.800 -0.037 0.000 1.105 276 F CA 2.553 60.538 58.000 -0.024 0.000 1.239 276 F CB -0.137 38.834 39.000 -0.049 0.000 0.991 276 F HN 0.169 nan 8.300 nan 0.000 0.474 277 M N 0.687 120.287 119.600 0.000 0.000 2.117 277 M HA -0.142 4.338 4.480 -0.001 0.000 0.262 277 M C 2.468 178.765 176.300 -0.004 0.000 1.065 277 M CA 2.054 57.319 55.300 -0.058 0.000 1.114 277 M CB -1.976 30.677 32.600 0.088 0.000 1.361 277 M HN 0.400 nan 8.290 nan 0.000 0.408 278 E N 0.760 120.996 120.200 0.059 0.000 2.110 278 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 278 E C 1.625 178.230 176.600 0.009 0.000 0.988 278 E CA 1.738 58.186 56.400 0.081 0.000 0.804 278 E CB -0.879 28.876 29.700 0.091 0.000 0.745 278 E HN 0.551 nan 8.360 nan 0.000 0.458 279 D N 0.151 120.499 120.400 -0.087 0.000 2.144 279 D HA -0.049 4.590 4.640 -0.001 0.000 0.200 279 D C 2.130 178.312 176.300 -0.198 0.000 0.978 279 D CA 0.816 54.733 54.000 -0.137 0.000 0.833 279 D CB -0.084 40.614 40.800 -0.169 0.000 0.961 279 D HN 0.413 nan 8.370 nan 0.000 0.470 280 L N 0.941 121.963 121.223 -0.334 0.000 2.083 280 L HA -0.165 4.174 4.340 -0.001 0.000 0.209 280 L C 1.993 178.928 176.870 0.108 0.000 1.083 280 L CA 0.946 55.612 54.840 -0.290 0.000 0.752 280 L CB -0.271 41.249 42.059 -0.899 0.000 0.899 280 L HN -0.088 nan 8.230 nan 0.000 0.433 281 D N 0.361 120.882 120.400 0.201 0.000 2.117 281 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 281 D C 2.107 178.539 176.300 0.221 0.000 0.982 281 D CA 1.174 55.364 54.000 0.317 0.000 0.828 281 D CB -0.012 40.955 40.800 0.278 0.000 0.967 281 D HN 0.305 nan 8.370 nan 0.000 0.464 282 K N -0.082 120.384 120.400 0.110 0.000 2.365 282 K HA -0.004 4.315 4.320 -0.001 0.000 0.199 282 K C 1.823 178.421 176.600 -0.003 0.000 1.045 282 K CA 0.737 57.075 56.287 0.085 0.000 0.962 282 K CB 0.185 32.704 32.500 0.032 0.000 0.759 282 K HN 0.047 nan 8.250 nan 0.000 0.469 283 T N -0.737 113.727 114.554 -0.150 0.000 2.983 283 T HA -0.026 4.323 4.350 -0.001 0.000 0.250 283 T C 1.015 175.258 174.700 -0.762 0.000 1.037 283 T CA 0.725 62.501 62.100 -0.540 0.000 1.142 283 T CB -0.018 68.420 68.868 -0.716 0.000 0.876 283 T HN 0.375 nan 8.240 nan 0.000 0.455 284 W N 0.066 121.369 121.300 0.005 0.000 2.940 284 W HA 0.379 5.038 4.660 -0.001 0.000 0.297 284 W C 1.633 178.326 176.519 0.290 0.000 1.149 284 W CA -0.326 57.076 57.345 0.096 0.000 1.564 284 W CB 0.446 29.952 29.460 0.077 0.000 1.010 284 W HN -0.043 nan 8.180 nan 0.000 0.578 285 V N -0.389 119.857 119.914 0.553 0.000 2.948 285 V HA 0.230 4.350 4.120 -0.001 0.000 0.234 285 V C 0.584 176.958 176.094 0.467 0.000 1.205 285 V CA 0.314 62.896 62.300 0.471 0.000 1.234 285 V CB 0.018 32.008 31.823 0.279 0.000 1.020 285 V HN -0.232 nan 8.190 nan 0.000 0.491 286 R N 0.483 121.205 120.500 0.371 0.000 2.310 286 R HA 0.455 4.794 4.340 -0.001 0.000 0.316 286 R C -0.559 175.885 176.300 0.240 0.000 1.004 286 R CA -0.136 56.079 56.100 0.192 0.000 0.900 286 R CB 0.774 31.162 30.300 0.148 0.000 1.152 286 R HN 0.710 nan 8.270 nan 0.000 0.513 287 Y N -0.492 119.865 120.300 0.096 0.000 2.673 287 Y HA 0.176 4.725 4.550 -0.001 0.000 0.289 287 Y C -0.258 175.665 175.900 0.038 0.000 0.975 287 Y CA -0.673 57.457 58.100 0.050 0.000 1.163 287 Y CB 0.553 39.028 38.460 0.024 0.000 1.425 287 Y HN 0.408 nan 8.280 nan 0.000 0.588 288 Q N -0.401 119.251 119.800 -0.247 0.000 2.687 288 Q HA 0.424 4.764 4.340 -0.001 0.000 0.295 288 Q C -1.357 174.547 176.000 -0.159 0.000 0.920 288 Q CA -1.096 54.635 55.803 -0.120 0.000 0.766 288 Q CB 1.900 30.618 28.738 -0.035 0.000 1.467 288 Q HN -0.014 nan 8.270 nan 0.000 0.415 289 E N 0.659 120.809 120.200 -0.084 0.000 2.342 289 E HA 0.258 4.608 4.350 -0.001 0.000 0.257 289 E C 0.173 176.718 176.600 -0.093 0.000 1.150 289 E CA -0.225 56.127 56.400 -0.080 0.000 0.926 289 E CB 0.782 30.457 29.700 -0.041 0.000 1.074 289 E HN 0.816 nan 8.360 nan 0.000 0.449 290 c N 0.715 119.264 118.600 -0.086 0.000 2.665 290 c HA 0.251 4.821 4.570 -0.001 0.000 0.416 290 c C 0.794 174.856 174.090 -0.047 0.000 1.305 290 c CA -0.048 56.231 56.329 -0.084 0.000 1.903 290 c CB -0.321 42.148 42.510 -0.068 0.000 2.704 290 c HN 0.868 nan 8.230 nan 0.000 0.629 291 D N 0.152 120.531 120.400 -0.036 0.000 2.601 291 D HA 0.076 4.715 4.640 -0.001 0.000 0.350 291 D C 0.040 176.347 176.300 0.012 0.000 1.386 291 D CA -0.094 53.904 54.000 -0.004 0.000 0.929 291 D CB -0.593 40.214 40.800 0.012 0.000 1.456 291 D HN 0.589 nan 8.370 nan 0.000 0.430 292 S N 0.000 115.702 115.700 0.003 0.000 2.498 292 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 292 S CA 0.000 58.214 58.200 0.023 0.000 1.107 292 S CB 0.000 63.227 63.200 0.045 0.000 0.593 292 S HN 0.000 nan 8.310 nan 0.000 0.517