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 2b0a_1_A DATA FIRST_RESID 1 DATA SEQUENCE EILDLTQTLI NFPRPGDPEL RIIEKKIDGF IVSEIIMGSH LCTHIDYPKH DATA SEQUENCE VGLENRIPFK DGIIKGKGYC ISLDDFPGNK LPACDILLIY TGFSKYWGRD DATA SEQUENCE EYFEKIPEIP FLDDIIKSNI KCVGIDACTI GGFEEHKRLL SNNILIIENL DATA SEQUENCE NENLKNLVGK SFYFLGLPLK IFDIDASPIR CIAILE 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.592 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 2 I N 2.529 123.083 120.570 -0.026 0.000 2.354 2 I HA 0.439 4.609 4.170 -0.001 0.000 0.292 2 I C -0.769 175.313 176.117 -0.059 0.000 0.989 2 I CA -1.043 60.235 61.300 -0.037 0.000 1.188 2 I CB 1.651 39.628 38.000 -0.038 0.000 1.342 2 I HN 0.244 nan 8.210 nan 0.000 0.457 3 L N 6.417 127.592 121.223 -0.080 0.000 2.305 3 L HA 0.441 4.781 4.340 -0.001 0.000 0.284 3 L C -0.502 176.298 176.870 -0.116 0.000 1.013 3 L CA -0.146 54.632 54.840 -0.105 0.000 0.819 3 L CB 1.295 43.271 42.059 -0.138 0.000 1.227 3 L HN 0.420 nan 8.230 nan 0.000 0.417 4 D N 4.041 124.378 120.400 -0.105 0.000 2.312 4 D HA 0.225 4.864 4.640 -0.001 0.000 0.252 4 D C 0.442 176.671 176.300 -0.117 0.000 1.150 4 D CA 0.119 54.054 54.000 -0.109 0.000 0.870 4 D CB 0.936 41.682 40.800 -0.090 0.000 1.153 4 D HN 0.591 nan 8.370 nan 0.000 0.457 5 L N 2.525 123.676 121.223 -0.120 0.000 2.728 5 L HA 0.181 4.521 4.340 -0.001 0.000 0.238 5 L C 0.530 177.331 176.870 -0.114 0.000 1.143 5 L CA -0.052 54.725 54.840 -0.106 0.000 0.937 5 L CB 0.223 42.245 42.059 -0.062 0.000 1.225 5 L HN 0.248 nan 8.230 nan 0.000 0.507 6 T N 0.618 115.098 114.554 -0.123 0.000 2.845 6 T HA 0.261 4.611 4.350 -0.001 0.000 0.288 6 T C 0.236 174.825 174.700 -0.185 0.000 0.980 6 T CA -0.576 61.443 62.100 -0.135 0.000 1.071 6 T CB 1.493 70.301 68.868 -0.099 0.000 0.941 6 T HN -0.008 nan 8.240 nan 0.000 0.487 7 Q N 1.976 121.610 119.800 -0.277 0.000 2.352 7 Q HA 0.186 4.526 4.340 -0.001 0.000 0.260 7 Q C 0.292 176.221 176.000 -0.118 0.000 0.976 7 Q CA 0.058 55.649 55.803 -0.354 0.000 0.881 7 Q CB 0.485 28.730 28.738 -0.822 0.000 1.235 7 Q HN 0.607 nan 8.270 nan 0.000 0.419 8 T N 2.327 116.860 114.554 -0.036 0.000 2.928 8 T HA 0.038 4.388 4.350 -0.001 0.000 0.305 8 T C 0.350 175.128 174.700 0.131 0.000 1.035 8 T CA -0.374 61.754 62.100 0.045 0.000 1.145 8 T CB 0.132 69.034 68.868 0.057 0.000 0.963 8 T HN 0.291 nan 8.240 nan 0.000 0.545 9 L N 5.968 127.258 121.223 0.111 0.000 2.477 9 L HA 0.407 4.746 4.340 -0.001 0.000 0.272 9 L C -0.144 176.822 176.870 0.161 0.000 1.157 9 L CA 0.488 55.418 54.840 0.150 0.000 0.889 9 L CB -0.578 41.541 42.059 0.100 0.000 1.158 9 L HN 0.587 nan 8.230 nan 0.000 0.473 10 I N 0.855 121.559 120.570 0.224 0.000 3.191 10 I HA 0.504 4.674 4.170 -0.001 0.000 0.313 10 I C -0.392 175.841 176.117 0.193 0.000 1.193 10 I CA -1.140 60.268 61.300 0.180 0.000 0.968 10 I CB 1.841 39.939 38.000 0.165 0.000 1.262 10 I HN 0.366 nan 8.210 nan 0.000 0.456 11 N N 2.296 121.083 118.700 0.144 0.000 3.050 11 N HA 0.196 4.935 4.740 -0.001 0.000 0.289 11 N C -1.308 174.323 175.510 0.201 0.000 1.209 11 N CA -0.046 53.085 53.050 0.134 0.000 1.154 11 N CB -0.482 38.055 38.487 0.084 0.000 1.444 11 N HN 0.609 nan 8.380 nan 0.000 0.529 12 F N 3.680 123.646 119.950 0.027 0.000 2.564 12 F HA 0.485 5.011 4.527 -0.001 0.000 0.329 12 F C -2.423 173.453 175.800 0.128 0.000 1.458 12 F CA -2.219 55.779 58.000 -0.003 0.000 1.117 12 F CB 0.765 39.619 39.000 -0.244 0.000 1.383 12 F HN 0.193 nan 8.300 nan 0.000 0.571 13 P HA 0.129 nan 4.420 nan 0.000 0.276 13 P C -0.142 176.810 177.300 -0.580 0.000 1.244 13 P CA -0.519 62.472 63.100 -0.182 0.000 0.801 13 P CB 0.890 32.512 31.700 -0.131 0.000 1.006 14 R N 2.027 122.122 120.500 -0.675 0.000 2.585 14 R HA 0.124 4.463 4.340 -0.001 0.000 0.275 14 R C -2.159 173.716 176.300 -0.709 0.000 1.018 14 R CA -1.294 54.099 56.100 -1.179 0.000 1.072 14 R CB -0.883 29.033 30.300 -0.640 0.000 0.953 14 R HN 0.347 nan 8.270 nan 0.000 0.419 15 P HA -0.002 nan 4.420 nan 0.000 0.262 15 P C 0.380 177.527 177.300 -0.255 0.000 1.182 15 P CA 1.126 64.014 63.100 -0.353 0.000 0.761 15 P CB 0.464 32.005 31.700 -0.264 0.000 0.795 16 G N 1.767 110.459 108.800 -0.181 0.000 2.232 16 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.226 16 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.226 16 G C 0.015 174.840 174.900 -0.126 0.000 0.996 16 G CA -0.213 44.806 45.100 -0.136 0.000 0.626 16 G HN 0.514 nan 8.290 nan 0.000 0.509 17 D N 1.643 121.949 120.400 -0.156 0.000 2.340 17 D HA 0.585 5.224 4.640 -0.001 0.000 0.251 17 D C -2.067 174.180 176.300 -0.088 0.000 1.080 17 D CA -1.276 52.648 54.000 -0.125 0.000 0.971 17 D CB 0.788 41.497 40.800 -0.153 0.000 1.137 17 D HN 0.082 nan 8.370 nan 0.000 0.475 18 P HA 0.064 nan 4.420 nan 0.000 0.265 18 P C -0.370 176.915 177.300 -0.025 0.000 1.193 18 P CA 0.103 63.184 63.100 -0.032 0.000 0.765 18 P CB 0.510 32.202 31.700 -0.014 0.000 0.823 19 E N 0.983 121.173 120.200 -0.016 0.000 2.373 19 E HA 0.159 4.508 4.350 -0.001 0.000 0.263 19 E C -0.184 176.426 176.600 0.017 0.000 1.073 19 E CA -0.794 55.606 56.400 -0.000 0.000 0.894 19 E CB 0.511 30.212 29.700 0.002 0.000 1.008 19 E HN 0.278 nan 8.360 nan 0.000 0.420 20 L N 2.618 123.862 121.223 0.035 0.000 2.360 20 L HA 0.163 4.503 4.340 -0.001 0.000 0.276 20 L C -0.318 176.573 176.870 0.035 0.000 1.121 20 L CA 0.629 55.495 54.840 0.044 0.000 0.845 20 L CB 0.306 42.405 42.059 0.067 0.000 1.143 20 L HN 0.403 nan 8.230 nan 0.000 0.452 21 R N 5.792 126.309 120.500 0.029 0.000 2.532 21 R HA 0.591 4.931 4.340 -0.001 0.000 0.297 21 R C -1.617 174.697 176.300 0.024 0.000 0.984 21 R CA -0.597 55.517 56.100 0.024 0.000 0.884 21 R CB 1.066 31.376 30.300 0.017 0.000 1.182 21 R HN 0.768 nan 8.270 nan 0.000 0.442 22 I N 6.556 127.141 120.570 0.024 0.000 2.411 22 I HA 0.330 4.499 4.170 -0.001 0.000 0.284 22 I C -0.343 175.786 176.117 0.020 0.000 1.012 22 I CA -0.642 60.672 61.300 0.023 0.000 1.119 22 I CB 1.806 39.822 38.000 0.026 0.000 1.261 22 I HN 0.484 nan 8.210 nan 0.000 0.448 23 I N 6.054 126.634 120.570 0.018 0.000 2.304 23 I HA 0.280 4.449 4.170 -0.001 0.000 0.291 23 I C 0.203 176.331 176.117 0.018 0.000 1.018 23 I CA -0.256 61.054 61.300 0.016 0.000 1.260 23 I CB 1.109 39.117 38.000 0.014 0.000 1.390 23 I HN 0.601 nan 8.210 nan 0.000 0.475 24 E N 7.334 127.546 120.200 0.019 0.000 2.179 24 E HA 0.422 4.772 4.350 -0.001 0.000 0.275 24 E C -1.157 175.457 176.600 0.023 0.000 0.945 24 E CA -0.824 55.590 56.400 0.022 0.000 0.792 24 E CB 1.198 30.912 29.700 0.023 0.000 1.125 24 E HN 0.363 nan 8.360 nan 0.000 0.397 25 K N 3.208 123.625 120.400 0.028 0.000 2.375 25 K HA 0.414 4.734 4.320 -0.001 0.000 0.249 25 K C -1.006 175.620 176.600 0.043 0.000 0.942 25 K CA -0.867 55.438 56.287 0.031 0.000 0.806 25 K CB 2.045 34.562 32.500 0.028 0.000 1.227 25 K HN 0.417 nan 8.250 nan 0.000 0.430 26 K N 2.357 122.782 120.400 0.041 0.000 2.240 26 K HA 0.536 4.855 4.320 -0.001 0.000 0.271 26 K C -0.362 176.273 176.600 0.059 0.000 1.018 26 K CA -0.339 55.979 56.287 0.051 0.000 0.874 26 K CB 0.871 33.391 32.500 0.033 0.000 1.098 26 K HN 0.440 nan 8.250 nan 0.000 0.458 27 I N 2.180 122.805 120.570 0.092 0.000 2.534 27 I HA 0.057 4.227 4.170 -0.001 0.000 0.286 27 I C -0.476 175.732 176.117 0.151 0.000 1.094 27 I CA -0.647 60.713 61.300 0.101 0.000 1.055 27 I CB 1.862 39.917 38.000 0.091 0.000 1.225 27 I HN 0.662 nan 8.210 nan 0.000 0.435 28 D N 5.124 125.582 120.400 0.096 0.000 2.701 28 D HA -0.204 4.436 4.640 -0.001 0.000 0.235 28 D C 1.176 177.475 176.300 -0.002 0.000 1.155 28 D CA 1.880 55.928 54.000 0.081 0.000 0.649 28 D CB -0.630 40.260 40.800 0.149 0.000 1.050 28 D HN 1.146 nan 8.370 nan 0.000 0.425 29 G N -1.769 107.006 108.800 -0.041 0.000 2.234 29 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.260 29 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.260 29 G C 0.371 175.140 174.900 -0.218 0.000 0.987 29 G CA 0.285 45.289 45.100 -0.159 0.000 0.625 29 G HN 0.446 nan 8.290 nan 0.000 0.532 30 F N 0.688 120.639 119.950 0.003 0.000 2.377 30 F HA 0.709 5.235 4.527 -0.001 0.000 0.328 30 F C 1.017 176.819 175.800 0.003 0.000 1.094 30 F CA -0.884 57.118 58.000 0.003 0.000 1.093 30 F CB 1.023 40.025 39.000 0.003 0.000 1.214 30 F HN -0.052 nan 8.300 nan 0.000 0.518 31 I N 3.449 124.148 120.570 0.216 0.000 2.354 31 I HA 0.493 4.662 4.170 -0.001 0.000 0.292 31 I C -0.778 175.403 176.117 0.107 0.000 0.989 31 I CA -0.864 60.509 61.300 0.122 0.000 1.188 31 I CB 1.359 39.406 38.000 0.077 0.000 1.342 31 I HN 0.338 nan 8.210 nan 0.000 0.457 32 V N 1.833 121.788 119.914 0.069 0.000 3.040 32 V HA 0.756 4.875 4.120 -0.001 0.000 0.312 32 V C -0.407 175.702 176.094 0.025 0.000 1.115 32 V CA -0.413 61.908 62.300 0.034 0.000 0.998 32 V CB 1.957 33.787 31.823 0.012 0.000 1.042 32 V HN 0.665 nan 8.190 nan 0.000 0.433 33 S N 0.974 116.683 115.700 0.015 0.000 2.569 33 S HA 0.647 5.116 4.470 -0.001 0.000 0.280 33 S C -1.018 173.587 174.600 0.009 0.000 1.111 33 S CA -0.645 57.564 58.200 0.015 0.000 0.887 33 S CB 1.954 65.165 63.200 0.017 0.000 1.095 33 S HN 1.032 nan 8.310 nan 0.000 0.476 34 E N 1.621 121.828 120.200 0.011 0.000 2.171 34 E HA 0.556 4.906 4.350 -0.001 0.000 0.271 34 E C -1.432 175.175 176.600 0.012 0.000 0.916 34 E CA -0.541 55.865 56.400 0.009 0.000 0.774 34 E CB 0.790 30.495 29.700 0.008 0.000 1.128 34 E HN 0.519 nan 8.360 nan 0.000 0.403 35 I N 5.818 126.396 120.570 0.012 0.000 2.354 35 I HA 0.358 4.528 4.170 -0.001 0.000 0.292 35 I C -0.387 175.739 176.117 0.015 0.000 0.989 35 I CA -0.653 60.656 61.300 0.016 0.000 1.188 35 I CB 1.291 39.300 38.000 0.016 0.000 1.342 35 I HN 0.468 nan 8.210 nan 0.000 0.457 36 I N 8.004 128.585 120.570 0.018 0.000 2.418 36 I HA 0.500 4.670 4.170 -0.001 0.000 0.287 36 I C -0.418 175.711 176.117 0.021 0.000 1.008 36 I CA -0.504 60.806 61.300 0.017 0.000 1.104 36 I CB 1.471 39.480 38.000 0.014 0.000 1.264 36 I HN 0.579 nan 8.210 nan 0.000 0.438 37 M N 4.197 123.809 119.600 0.020 0.000 2.465 37 M HA 0.686 5.165 4.480 -0.001 0.000 0.284 37 M C -0.533 175.778 176.300 0.019 0.000 1.212 37 M CA -0.683 54.631 55.300 0.024 0.000 0.910 37 M CB 1.920 34.539 32.600 0.032 0.000 1.725 37 M HN 0.441 nan 8.290 nan 0.000 0.477 38 G N 0.802 109.612 108.800 0.017 0.000 2.527 38 G HA2 0.366 4.326 3.960 -0.001 0.000 0.248 38 G HA3 0.366 4.326 3.960 -0.001 0.000 0.248 38 G C 0.732 175.637 174.900 0.008 0.000 1.231 38 G CA -0.111 45.000 45.100 0.018 0.000 0.838 38 G HN 1.022 nan 8.290 nan 0.000 0.570 39 S N 0.031 115.741 115.700 0.016 0.000 2.442 39 S HA -0.119 4.350 4.470 -0.001 0.000 0.236 39 S C 1.222 175.647 174.600 -0.292 0.000 1.007 39 S CA 0.975 59.131 58.200 -0.074 0.000 0.965 39 S CB -0.265 62.907 63.200 -0.047 0.000 0.773 39 S HN 0.706 nan 8.310 nan 0.000 0.504 40 H N 0.021 118.901 119.070 -0.317 0.000 2.520 40 H HA 0.356 4.912 4.556 -0.001 0.000 0.284 40 H C -0.058 174.960 175.328 -0.516 0.000 1.037 40 H CA -0.511 55.078 56.048 -0.766 0.000 1.168 40 H CB 0.132 29.496 29.762 -0.662 0.000 1.497 40 H HN 0.307 nan 8.280 nan 0.000 0.547 41 L N 1.123 122.303 121.223 -0.072 0.000 2.410 41 L HA 0.044 4.383 4.340 -0.001 0.000 0.273 41 L C 0.519 177.535 176.870 0.243 0.000 1.152 41 L CA 0.571 55.474 54.840 0.105 0.000 0.855 41 L CB -0.278 41.838 42.059 0.096 0.000 1.129 41 L HN 0.419 nan 8.230 nan 0.000 0.463 42 C N 1.247 120.808 119.300 0.435 0.000 0.168 42 C HA -0.273 4.186 4.460 -0.001 0.000 0.017 42 C C 0.753 175.968 174.990 0.375 0.000 0.171 42 C CA 0.277 59.598 59.018 0.506 0.000 0.499 42 C CB -2.072 25.905 27.740 0.394 0.000 3.212 42 C HN 0.963 nan 8.230 nan 0.000 1.118 43 T N 3.963 118.605 114.554 0.148 0.000 2.779 43 T HA 0.527 4.877 4.350 -0.001 0.000 0.296 43 T C -0.122 174.642 174.700 0.107 0.000 0.938 43 T CA 0.658 62.787 62.100 0.049 0.000 1.119 43 T CB -0.012 68.819 68.868 -0.061 0.000 0.891 43 T HN 0.861 nan 8.240 nan 0.000 0.526 44 H N 1.467 120.529 119.070 -0.013 0.000 3.016 44 H HA 0.566 5.122 4.556 -0.001 0.000 0.362 44 H C -1.521 173.731 175.328 -0.128 0.000 1.233 44 H CA -1.222 54.777 56.048 -0.081 0.000 1.124 44 H CB 1.259 30.954 29.762 -0.112 0.000 1.850 44 H HN 0.541 nan 8.280 nan 0.000 0.549 45 I N 1.977 122.442 120.570 -0.176 0.000 2.377 45 I HA 0.181 4.350 4.170 -0.001 0.000 0.293 45 I C -0.856 175.004 176.117 -0.428 0.000 0.987 45 I CA -0.595 60.510 61.300 -0.325 0.000 1.185 45 I CB 1.070 38.848 38.000 -0.370 0.000 1.341 45 I HN 0.485 nan 8.210 nan 0.000 0.455 46 D N 7.036 127.257 120.400 -0.299 0.000 2.264 46 D HA 0.255 4.894 4.640 -0.001 0.000 0.250 46 D C -0.946 175.191 176.300 -0.272 0.000 1.113 46 D CA 0.410 54.291 54.000 -0.198 0.000 0.871 46 D CB 0.984 41.852 40.800 0.113 0.000 1.167 46 D HN 0.265 nan 8.370 nan 0.000 0.447 47 Y N 1.157 121.527 120.300 0.117 0.000 2.568 47 Y HA 0.271 4.821 4.550 -0.001 0.000 0.327 47 Y C -1.242 174.754 175.900 0.160 0.000 1.163 47 Y CA -2.395 55.782 58.100 0.129 0.000 1.219 47 Y CB 0.236 38.763 38.460 0.112 0.000 1.308 47 Y HN 0.201 nan 8.280 nan 0.000 0.503 48 P HA -0.138 nan 4.420 nan 0.000 0.220 48 P C 1.247 178.658 177.300 0.185 0.000 1.148 48 P CA 1.678 64.894 63.100 0.194 0.000 0.803 48 P CB 0.267 32.055 31.700 0.148 0.000 0.782 49 K N -0.614 119.918 120.400 0.221 0.000 2.211 49 K HA -0.246 4.074 4.320 -0.001 0.000 0.204 49 K C 2.072 178.812 176.600 0.234 0.000 1.047 49 K CA 1.187 57.592 56.287 0.195 0.000 0.935 49 K CB -0.444 32.167 32.500 0.186 0.000 0.728 49 K HN 0.101 nan 8.250 nan 0.000 0.452 50 H N 0.062 119.235 119.070 0.172 0.000 2.456 50 H HA -0.072 4.484 4.556 -0.001 0.000 0.296 50 H C 1.118 176.517 175.328 0.119 0.000 1.079 50 H CA 1.672 57.822 56.048 0.171 0.000 1.322 50 H CB 0.203 30.098 29.762 0.221 0.000 1.388 50 H HN 0.110 nan 8.280 nan 0.000 0.538 51 V N -3.239 116.673 119.914 -0.004 0.000 3.121 51 V HA 0.506 4.625 4.120 -0.001 0.000 0.344 51 V C 1.327 177.467 176.094 0.077 0.000 1.390 51 V CA 0.288 62.537 62.300 -0.086 0.000 1.177 51 V CB -0.158 31.446 31.823 -0.365 0.000 1.163 51 V HN 0.564 nan 8.190 nan 0.000 0.484 52 G N 0.682 109.540 108.800 0.097 0.000 2.136 52 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.242 52 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.242 52 G C -0.189 174.763 174.900 0.087 0.000 0.989 52 G CA 0.562 45.723 45.100 0.102 0.000 0.682 52 G HN 0.599 nan 8.290 nan 0.000 0.522 53 L N -0.706 120.568 121.223 0.084 0.000 2.335 53 L HA 0.687 5.026 4.340 -0.001 0.000 0.268 53 L C 0.725 177.641 176.870 0.077 0.000 1.016 53 L CA -1.104 53.780 54.840 0.072 0.000 0.805 53 L CB 1.173 43.270 42.059 0.063 0.000 1.311 53 L HN 0.220 nan 8.230 nan 0.000 0.456 54 E N 0.815 121.053 120.200 0.062 0.000 2.283 54 E HA 0.127 4.477 4.350 -0.001 0.000 0.278 54 E C -0.829 175.810 176.600 0.064 0.000 1.027 54 E CA -0.720 55.713 56.400 0.056 0.000 0.843 54 E CB 0.815 30.538 29.700 0.038 0.000 1.062 54 E HN 0.378 nan 8.360 nan 0.000 0.401 55 N N 3.023 121.760 118.700 0.062 0.000 2.508 55 N HA 0.178 4.918 4.740 -0.001 0.000 0.264 55 N C -0.286 175.245 175.510 0.035 0.000 1.216 55 N CA 0.267 53.352 53.050 0.058 0.000 0.943 55 N CB 0.735 39.228 38.487 0.010 0.000 1.113 55 N HN 0.447 nan 8.380 nan 0.000 0.447 56 R N 0.335 120.862 120.500 0.045 0.000 3.076 56 R HA 0.539 4.879 4.340 -0.001 0.000 0.239 56 R C -0.182 176.135 176.300 0.029 0.000 1.392 56 R CA -0.898 55.216 56.100 0.024 0.000 1.044 56 R CB 1.256 31.570 30.300 0.024 0.000 1.389 56 R HN 0.461 nan 8.270 nan 0.000 0.498 57 I N 3.728 124.305 120.570 0.012 0.000 2.578 57 I HA 0.222 4.391 4.170 -0.001 0.000 0.284 57 I C -1.573 174.554 176.117 0.016 0.000 1.156 57 I CA -2.192 59.125 61.300 0.028 0.000 1.165 57 I CB 0.897 38.889 38.000 -0.015 0.000 1.567 57 I HN 0.479 nan 8.210 nan 0.000 0.546 58 P HA 0.000 nan 4.420 nan 0.000 0.221 58 P C -0.108 177.000 177.300 -0.319 0.000 1.150 58 P CA 1.032 64.037 63.100 -0.160 0.000 0.800 58 P CB 0.082 31.679 31.700 -0.172 0.000 0.787 59 F N 0.144 120.143 119.950 0.082 0.000 2.507 59 F HA 0.372 4.899 4.527 -0.001 0.000 0.325 59 F C 0.912 176.765 175.800 0.088 0.000 1.116 59 F CA -1.445 56.608 58.000 0.088 0.000 0.930 59 F CB 1.652 40.720 39.000 0.114 0.000 1.146 59 F HN -0.368 nan 8.300 nan 0.000 0.447 60 K N 3.246 123.791 120.400 0.241 0.000 2.484 60 K HA -0.031 4.288 4.320 -0.001 0.000 0.280 60 K C 0.065 176.781 176.600 0.193 0.000 1.013 60 K CA 0.562 56.947 56.287 0.163 0.000 1.029 60 K CB 0.195 32.769 32.500 0.123 0.000 0.902 60 K HN 0.780 nan 8.250 nan 0.000 0.481 61 D N 2.771 123.272 120.400 0.169 0.000 3.059 61 D HA -0.211 4.428 4.640 -0.001 0.000 0.213 61 D C 0.674 177.170 176.300 0.327 0.000 1.144 61 D CA 1.544 55.680 54.000 0.226 0.000 0.975 61 D CB -1.350 39.551 40.800 0.169 0.000 1.125 61 D HN 1.028 nan 8.370 nan 0.000 0.412 62 G N 0.043 109.044 108.800 0.334 0.000 2.148 62 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.254 62 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.254 62 G C 0.308 175.314 174.900 0.176 0.000 0.981 62 G CA 0.342 45.634 45.100 0.321 0.000 0.670 62 G HN 0.531 nan 8.290 nan 0.000 0.528 63 I N 2.172 122.831 120.570 0.148 0.000 2.322 63 I HA 0.228 4.398 4.170 -0.001 0.000 0.292 63 I C 0.595 176.641 176.117 -0.118 0.000 1.060 63 I CA -0.860 60.464 61.300 0.040 0.000 1.309 63 I CB 0.639 38.686 38.000 0.078 0.000 1.415 63 I HN -0.069 nan 8.210 nan 0.000 0.492 64 I N 8.095 128.475 120.570 -0.318 0.000 2.436 64 I HA 0.194 4.363 4.170 -0.001 0.000 0.289 64 I C 0.280 176.229 176.117 -0.281 0.000 1.083 64 I CA 0.045 60.891 61.300 -0.756 0.000 1.372 64 I CB -0.082 37.648 38.000 -0.450 0.000 1.408 64 I HN 0.672 nan 8.210 nan 0.000 0.516 65 K N 4.561 124.845 120.400 -0.195 0.000 2.556 65 K HA 0.896 5.215 4.320 -0.001 0.000 0.274 65 K C -0.481 176.113 176.600 -0.010 0.000 0.966 65 K CA -0.904 55.371 56.287 -0.020 0.000 0.865 65 K CB 2.744 35.323 32.500 0.133 0.000 1.444 65 K HN 0.709 nan 8.250 nan 0.000 0.433 66 G N 0.758 109.294 108.800 -0.440 0.000 2.357 66 G HA2 0.019 3.978 3.960 -0.001 0.000 0.289 66 G HA3 0.019 3.978 3.960 -0.001 0.000 0.289 66 G C -1.784 172.825 174.900 -0.485 0.000 1.302 66 G CA -1.006 43.890 45.100 -0.340 0.000 0.936 66 G HN 0.683 nan 8.290 nan 0.000 0.513 67 K N 0.206 120.502 120.400 -0.172 0.000 2.412 67 K HA 0.498 4.818 4.320 -0.001 0.000 0.281 67 K C 0.646 177.082 176.600 -0.273 0.000 1.027 67 K CA 0.514 56.704 56.287 -0.161 0.000 0.989 67 K CB 0.266 32.732 32.500 -0.056 0.000 0.935 67 K HN 0.949 nan 8.250 nan 0.000 0.475 68 G N 2.586 111.068 108.800 -0.531 0.000 2.454 68 G HA2 0.436 4.395 3.960 -0.001 0.000 0.329 68 G HA3 0.436 4.395 3.960 -0.001 0.000 0.329 68 G C -2.010 172.306 174.900 -0.974 0.000 1.177 68 G CA -0.455 44.153 45.100 -0.820 0.000 0.951 68 G HN 0.618 nan 8.290 nan 0.000 0.485 69 Y N -0.705 119.238 120.300 -0.595 0.000 2.513 69 Y HA 0.496 5.046 4.550 -0.001 0.000 0.340 69 Y C -0.800 175.159 175.900 0.098 0.000 1.055 69 Y CA -1.047 56.916 58.100 -0.228 0.000 1.020 69 Y CB 2.198 40.563 38.460 -0.158 0.000 1.301 69 Y HN 0.741 nan 8.280 nan 0.000 0.453 70 C N 8.125 127.478 119.300 0.088 0.000 2.369 70 C HA 0.836 5.295 4.460 -0.001 0.000 0.322 70 C C -0.671 174.353 174.990 0.057 0.000 1.258 70 C CA -0.648 58.436 59.018 0.111 0.000 1.487 70 C CB -1.218 26.562 27.740 0.066 0.000 2.165 70 C HN 0.700 nan 8.230 nan 0.000 0.483 71 I N 3.178 123.787 120.570 0.065 0.000 2.693 71 I HA 0.632 4.802 4.170 -0.001 0.000 0.303 71 I C -0.115 176.049 176.117 0.078 0.000 1.025 71 I CA -0.163 61.156 61.300 0.032 0.000 1.086 71 I CB 1.927 39.757 38.000 -0.283 0.000 1.268 71 I HN 0.520 nan 8.210 nan 0.000 0.440 72 S N 3.110 118.892 115.700 0.138 0.000 2.513 72 S HA 0.279 4.749 4.470 -0.001 0.000 0.276 72 S C 0.620 175.314 174.600 0.157 0.000 1.254 72 S CA -0.647 57.660 58.200 0.179 0.000 1.053 72 S CB 1.093 64.411 63.200 0.197 0.000 0.958 72 S HN 0.676 nan 8.310 nan 0.000 0.491 73 L N 4.884 126.169 121.223 0.104 0.000 2.093 73 L HA -0.006 4.333 4.340 -0.001 0.000 0.208 73 L C 1.847 178.817 176.870 0.167 0.000 1.085 73 L CA 2.366 57.292 54.840 0.144 0.000 0.755 73 L CB -0.713 41.340 42.059 -0.010 0.000 0.904 73 L HN 0.879 nan 8.230 nan 0.000 0.435 74 D N -2.479 117.982 120.400 0.101 0.000 2.194 74 D HA -0.152 4.487 4.640 -0.001 0.000 0.204 74 D C 1.503 177.873 176.300 0.117 0.000 0.964 74 D CA 0.947 55.006 54.000 0.099 0.000 0.846 74 D CB -0.570 40.269 40.800 0.065 0.000 0.962 74 D HN 0.263 nan 8.370 nan 0.000 0.490 75 D N -0.692 119.789 120.400 0.135 0.000 2.224 75 D HA -0.036 4.603 4.640 -0.001 0.000 0.205 75 D C -0.190 176.185 176.300 0.125 0.000 0.965 75 D CA 0.383 54.456 54.000 0.121 0.000 0.852 75 D CB -0.339 40.540 40.800 0.132 0.000 0.947 75 D HN 0.221 nan 8.370 nan 0.000 0.494 76 F N 1.959 121.906 119.950 -0.005 0.000 2.499 76 F HA 0.217 4.743 4.527 -0.001 0.000 0.353 76 F C -1.670 174.080 175.800 -0.084 0.000 1.196 76 F CA -1.853 56.086 58.000 -0.102 0.000 1.244 76 F CB 0.959 39.811 39.000 -0.247 0.000 1.577 76 F HN -0.102 nan 8.300 nan 0.000 0.614 77 P HA 0.200 nan 4.420 nan 0.000 0.207 77 P C 0.419 177.626 177.300 -0.155 0.000 1.169 77 P CA 0.624 63.676 63.100 -0.080 0.000 0.900 77 P CB 0.406 32.072 31.700 -0.057 0.000 0.747 78 G N 0.488 109.148 108.800 -0.232 0.000 4.766 78 G HA2 0.351 4.310 3.960 -0.001 0.000 0.331 78 G HA3 0.351 4.310 3.960 -0.001 0.000 0.331 78 G C -0.788 173.918 174.900 -0.322 0.000 1.473 78 G CA -0.101 44.876 45.100 -0.205 0.000 1.076 78 G HN 0.077 nan 8.290 nan 0.000 0.544 79 N N 0.455 118.806 118.700 -0.582 0.000 2.335 79 N HA 0.314 5.053 4.740 -0.001 0.000 0.304 79 N C -0.225 175.060 175.510 -0.374 0.000 1.135 79 N CA -0.771 51.887 53.050 -0.652 0.000 0.817 79 N CB 1.887 39.600 38.487 -1.291 0.000 1.294 79 N HN 0.135 nan 8.380 nan 0.000 0.497 80 K N 1.512 121.795 120.400 -0.195 0.000 2.466 80 K HA 0.044 4.363 4.320 -0.001 0.000 0.278 80 K C -0.149 176.499 176.600 0.080 0.000 1.048 80 K CA 0.039 56.289 56.287 -0.061 0.000 1.088 80 K CB 0.102 32.563 32.500 -0.064 0.000 0.884 80 K HN 0.456 nan 8.250 nan 0.000 0.478 81 L N 6.534 127.857 121.223 0.167 0.000 2.529 81 L HA -0.023 4.316 4.340 -0.001 0.000 0.287 81 L C -1.685 175.155 176.870 -0.050 0.000 1.241 81 L CA -1.337 53.581 54.840 0.131 0.000 0.857 81 L CB -0.197 41.884 42.059 0.036 0.000 1.113 81 L HN 0.577 nan 8.230 nan 0.000 0.504 82 P HA 0.115 nan 4.420 nan 0.000 0.272 82 P C -0.988 176.157 177.300 -0.258 0.000 1.230 82 P CA -0.481 62.361 63.100 -0.430 0.000 0.788 82 P CB 0.615 31.727 31.700 -0.981 0.000 0.949 83 A N 1.629 124.310 122.820 -0.232 0.000 2.310 83 A HA 0.544 4.864 4.320 -0.001 0.000 0.300 83 A C 0.367 177.883 177.584 -0.113 0.000 1.269 83 A CA -0.083 51.877 52.037 -0.129 0.000 0.909 83 A CB -1.105 17.840 19.000 -0.092 0.000 1.144 83 A HN 0.776 nan 8.150 nan 0.000 0.540 84 C N 0.512 119.758 119.300 -0.090 0.000 3.312 84 C HA 0.606 5.065 4.460 -0.001 0.000 0.332 84 C C 0.251 175.202 174.990 -0.065 0.000 1.340 84 C CA -0.653 58.316 59.018 -0.081 0.000 1.265 84 C CB 1.015 28.703 27.740 -0.088 0.000 1.563 84 C HN 0.712 nan 8.230 nan 0.000 0.471 85 D N 0.461 120.823 120.400 -0.063 0.000 2.216 85 D HA 0.163 4.803 4.640 -0.001 0.000 0.208 85 D C 0.454 176.734 176.300 -0.033 0.000 0.960 85 D CA 1.393 55.379 54.000 -0.022 0.000 0.861 85 D CB 0.353 41.165 40.800 0.021 0.000 0.985 85 D HN 0.518 nan 8.370 nan 0.000 0.493 86 I N 1.897 122.392 120.570 -0.124 0.000 2.418 86 I HA 0.245 4.414 4.170 -0.001 0.000 0.287 86 I C -0.459 175.537 176.117 -0.202 0.000 1.008 86 I CA -0.924 60.237 61.300 -0.232 0.000 1.104 86 I CB 1.748 39.444 38.000 -0.505 0.000 1.264 86 I HN -0.178 nan 8.210 nan 0.000 0.438 87 L N 7.698 128.831 121.223 -0.150 0.000 2.272 87 L HA 0.532 4.872 4.340 -0.001 0.000 0.289 87 L C -0.802 176.019 176.870 -0.081 0.000 1.032 87 L CA -0.082 54.710 54.840 -0.080 0.000 0.810 87 L CB 0.907 42.933 42.059 -0.055 0.000 1.205 87 L HN 0.398 nan 8.230 nan 0.000 0.422 88 L N 6.305 127.526 121.223 -0.003 0.000 2.309 88 L HA 0.526 4.866 4.340 -0.001 0.000 0.282 88 L C -0.522 176.368 176.870 0.034 0.000 1.036 88 L CA -0.551 54.296 54.840 0.011 0.000 0.806 88 L CB 1.567 43.672 42.059 0.078 0.000 1.220 88 L HN 0.536 nan 8.230 nan 0.000 0.429 89 I N 2.768 123.352 120.570 0.024 0.000 2.382 89 I HA 0.215 4.384 4.170 -0.001 0.000 0.286 89 I C -1.067 175.084 176.117 0.056 0.000 1.002 89 I CA -0.657 60.664 61.300 0.036 0.000 1.135 89 I CB 1.644 39.648 38.000 0.007 0.000 1.288 89 I HN 0.439 nan 8.210 nan 0.000 0.448 90 Y N 5.995 126.265 120.300 -0.051 0.000 2.367 90 Y HA 0.250 4.799 4.550 -0.001 0.000 0.342 90 Y C 1.208 177.042 175.900 -0.110 0.000 0.979 90 Y CA -0.528 57.532 58.100 -0.066 0.000 1.161 90 Y CB 1.388 39.820 38.460 -0.047 0.000 1.155 90 Y HN 0.706 nan 8.280 nan 0.000 0.503 91 T N 0.506 114.598 114.554 -0.771 0.000 2.990 91 T HA 0.261 4.610 4.350 -0.001 0.000 0.249 91 T C 1.495 175.597 174.700 -0.996 0.000 1.039 91 T CA 0.482 62.049 62.100 -0.889 0.000 1.036 91 T CB -0.136 68.055 68.868 -1.129 0.000 0.994 91 T HN 1.247 nan 8.240 nan 0.000 0.489 92 G N 0.939 108.996 108.800 -1.238 0.000 2.179 92 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 92 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 92 G C 0.601 175.558 174.900 0.095 0.000 0.977 92 G CA 0.328 45.102 45.100 -0.543 0.000 0.641 92 G HN 0.451 nan 8.290 nan 0.000 0.533 93 F N 2.519 122.470 119.950 0.002 0.000 2.365 93 F HA 0.004 4.530 4.527 -0.001 0.000 0.300 93 F C 2.748 178.817 175.800 0.449 0.000 1.090 93 F CA 1.249 59.383 58.000 0.224 0.000 1.408 93 F CB -0.848 38.182 39.000 0.049 0.000 1.060 93 F HN 0.416 nan 8.300 nan 0.000 0.534 94 S N -0.152 115.843 115.700 0.492 0.000 2.440 94 S HA -0.244 4.225 4.470 -0.001 0.000 0.238 94 S C 2.021 176.798 174.600 0.295 0.000 1.010 94 S CA 1.000 59.443 58.200 0.406 0.000 0.972 94 S CB -0.677 62.661 63.200 0.230 0.000 0.774 94 S HN 0.453 nan 8.310 nan 0.000 0.501 95 K N 0.563 121.105 120.400 0.236 0.000 2.152 95 K HA -0.143 4.177 4.320 -0.001 0.000 0.206 95 K C 0.710 177.234 176.600 -0.125 0.000 1.048 95 K CA 1.370 57.656 56.287 -0.001 0.000 0.933 95 K CB -0.232 32.184 32.500 -0.139 0.000 0.721 95 K HN 0.582 nan 8.250 nan 0.000 0.447 96 Y N -0.633 119.800 120.300 0.222 0.000 2.468 96 Y HA 0.053 4.602 4.550 -0.001 0.000 0.268 96 Y C 0.374 176.304 175.900 0.051 0.000 1.177 96 Y CA -0.732 57.467 58.100 0.166 0.000 1.265 96 Y CB -0.075 38.513 38.460 0.212 0.000 1.103 96 Y HN 0.170 nan 8.280 nan 0.000 0.522 97 W N 1.648 122.853 121.300 -0.158 0.000 2.257 97 W HA 0.228 4.888 4.660 -0.001 0.000 0.337 97 W C 0.899 177.051 176.519 -0.611 0.000 1.321 97 W CA 1.673 58.656 57.345 -0.603 0.000 1.267 97 W CB 0.531 29.724 29.460 -0.445 0.000 1.187 97 W HN 0.469 nan 8.180 nan 0.000 0.565 98 G N 4.043 111.563 108.800 -2.133 0.000 2.176 98 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.253 98 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.253 98 G C 0.132 174.333 174.900 -1.165 0.000 0.979 98 G CA 0.097 43.907 45.100 -2.150 0.000 0.641 98 G HN 0.559 nan 8.290 nan 0.000 0.530 99 R N 0.130 120.295 120.500 -0.557 0.000 2.589 99 R HA 0.474 4.813 4.340 -0.001 0.000 0.293 99 R C 0.441 176.892 176.300 0.251 0.000 0.963 99 R CA -0.682 55.386 56.100 -0.053 0.000 0.905 99 R CB 1.035 31.364 30.300 0.047 0.000 1.144 99 R HN -0.024 nan 8.270 nan 0.000 0.459 100 D N 1.966 122.530 120.400 0.273 0.000 2.190 100 D HA -0.231 4.408 4.640 -0.001 0.000 0.200 100 D C 1.398 177.835 176.300 0.228 0.000 0.992 100 D CA 1.583 55.766 54.000 0.304 0.000 0.854 100 D CB 0.201 41.113 40.800 0.187 0.000 0.936 100 D HN 0.710 nan 8.370 nan 0.000 0.462 101 E N -0.208 120.073 120.200 0.135 0.000 2.478 101 E HA -0.196 4.153 4.350 -0.001 0.000 0.198 101 E C 1.808 178.379 176.600 -0.050 0.000 1.046 101 E CA 0.165 56.572 56.400 0.011 0.000 0.870 101 E CB -0.474 29.184 29.700 -0.070 0.000 0.818 101 E HN 0.373 nan 8.360 nan 0.000 0.527 102 Y N 0.940 121.193 120.300 -0.079 0.000 2.224 102 Y HA -0.175 4.375 4.550 -0.001 0.000 0.289 102 Y C 1.237 176.997 175.900 -0.233 0.000 1.146 102 Y CA 1.564 59.566 58.100 -0.164 0.000 1.182 102 Y CB -0.190 38.184 38.460 -0.143 0.000 0.983 102 Y HN -0.013 nan 8.280 nan 0.000 0.524 103 F N 0.404 120.383 119.950 0.048 0.000 2.802 103 F HA 0.011 4.537 4.527 -0.001 0.000 0.300 103 F C 1.691 177.410 175.800 -0.134 0.000 1.168 103 F CA 0.559 58.514 58.000 -0.076 0.000 1.433 103 F CB -0.074 38.903 39.000 -0.038 0.000 1.115 103 F HN 0.085 nan 8.300 nan 0.000 0.582 104 E N -0.090 120.082 120.200 -0.047 0.000 2.472 104 E HA 0.054 4.404 4.350 -0.001 0.000 0.196 104 E C 0.335 176.788 176.600 -0.245 0.000 1.033 104 E CA 0.203 56.537 56.400 -0.110 0.000 0.886 104 E CB 0.015 29.653 29.700 -0.103 0.000 0.944 104 E HN 0.222 nan 8.360 nan 0.000 0.492 105 K N 1.820 121.968 120.400 -0.420 0.000 2.250 105 K HA 0.270 4.589 4.320 -0.001 0.000 0.280 105 K C -0.121 176.240 176.600 -0.399 0.000 1.098 105 K CA -0.282 55.566 56.287 -0.732 0.000 0.916 105 K CB 1.133 32.790 32.500 -1.404 0.000 1.209 105 K HN -0.078 nan 8.250 nan 0.000 0.461 106 I N 5.326 125.810 120.570 -0.143 0.000 2.354 106 I HA 0.264 4.433 4.170 -0.001 0.000 0.286 106 I C -2.209 174.029 176.117 0.201 0.000 1.007 106 I CA -2.990 58.344 61.300 0.057 0.000 1.167 106 I CB 0.867 38.881 38.000 0.023 0.000 1.320 106 I HN 0.167 nan 8.210 nan 0.000 0.458 107 P HA 0.230 nan 4.420 nan 0.000 0.271 107 P C -0.618 176.714 177.300 0.052 0.000 1.218 107 P CA -0.156 63.044 63.100 0.168 0.000 0.780 107 P CB 0.756 32.461 31.700 0.009 0.000 0.901 108 E N 1.631 121.845 120.200 0.023 0.000 2.114 108 E HA 0.373 4.722 4.350 -0.001 0.000 0.266 108 E C -0.557 175.995 176.600 -0.079 0.000 0.896 108 E CA -0.308 56.083 56.400 -0.016 0.000 0.750 108 E CB 0.791 30.500 29.700 0.016 0.000 1.121 108 E HN 0.356 nan 8.360 nan 0.000 0.413 109 I N 5.672 126.138 120.570 -0.172 0.000 2.337 109 I HA 0.184 4.354 4.170 -0.001 0.000 0.285 109 I C -1.425 174.475 176.117 -0.362 0.000 1.041 109 I CA -1.729 59.334 61.300 -0.395 0.000 1.199 109 I CB 1.131 38.809 38.000 -0.535 0.000 1.370 109 I HN 0.403 nan 8.210 nan 0.000 0.470 110 P HA -0.041 nan 4.420 nan 0.000 0.236 110 P C 0.655 177.975 177.300 0.034 0.000 1.177 110 P CA 0.757 63.844 63.100 -0.023 0.000 0.773 110 P CB -0.036 31.734 31.700 0.117 0.000 0.878 111 F N -2.978 117.011 119.950 0.066 0.000 2.684 111 F HA 0.379 4.906 4.527 -0.000 0.000 0.298 111 F C 1.466 177.292 175.800 0.043 0.000 1.120 111 F CA -0.840 57.208 58.000 0.080 0.000 1.332 111 F CB -1.060 38.045 39.000 0.175 0.000 0.986 111 F HN -0.324 nan 8.300 nan 0.000 0.524 112 L N 1.301 122.438 121.223 -0.144 0.000 2.042 112 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 112 L C 1.757 178.630 176.870 0.005 0.000 1.076 112 L CA 1.830 56.609 54.840 -0.100 0.000 0.749 112 L CB -0.731 41.251 42.059 -0.129 0.000 0.893 112 L HN 0.125 nan 8.230 nan 0.000 0.432 113 D N -0.239 120.180 120.400 0.031 0.000 2.133 113 D HA -0.214 4.425 4.640 -0.001 0.000 0.192 113 D C 1.801 178.141 176.300 0.065 0.000 1.001 113 D CA 1.651 55.677 54.000 0.044 0.000 0.844 113 D CB -0.267 40.563 40.800 0.049 0.000 0.944 113 D HN 0.412 nan 8.370 nan 0.000 0.447 114 D N -0.031 120.439 120.400 0.116 0.000 2.144 114 D HA -0.059 4.581 4.640 -0.001 0.000 0.200 114 D C 2.339 178.703 176.300 0.106 0.000 0.978 114 D CA 0.276 54.350 54.000 0.123 0.000 0.833 114 D CB -0.200 40.711 40.800 0.185 0.000 0.961 114 D HN 0.293 nan 8.370 nan 0.000 0.470 115 I N 0.759 121.404 120.570 0.125 0.000 2.226 115 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 115 I C 2.332 178.469 176.117 0.033 0.000 1.100 115 I CA 0.807 62.153 61.300 0.077 0.000 1.374 115 I CB -0.159 37.879 38.000 0.063 0.000 1.057 115 I HN -0.063 nan 8.210 nan 0.000 0.413 116 I N 0.581 121.166 120.570 0.025 0.000 2.361 116 I HA -0.262 3.907 4.170 -0.001 0.000 0.251 116 I C 2.120 178.244 176.117 0.012 0.000 1.133 116 I CA 1.423 62.730 61.300 0.010 0.000 1.413 116 I CB -0.272 37.731 38.000 0.006 0.000 1.073 116 I HN 0.153 nan 8.210 nan 0.000 0.424 117 K N 0.360 120.772 120.400 0.020 0.000 2.459 117 K HA 0.042 4.362 4.320 -0.001 0.000 0.193 117 K C 1.084 177.690 176.600 0.009 0.000 1.030 117 K CA 0.202 56.497 56.287 0.015 0.000 1.026 117 K CB 0.102 32.614 32.500 0.020 0.000 0.809 117 K HN 0.377 nan 8.250 nan 0.000 0.504 118 S N 0.340 116.047 115.700 0.011 0.000 2.671 118 S HA 0.195 4.664 4.470 -0.001 0.000 0.272 118 S C 0.572 175.166 174.600 -0.010 0.000 1.174 118 S CA -0.767 57.433 58.200 0.001 0.000 1.004 118 S CB 0.725 63.928 63.200 0.005 0.000 1.077 118 S HN 0.009 nan 8.310 nan 0.000 0.553 119 N N 0.093 118.782 118.700 -0.018 0.000 2.279 119 N HA 0.330 5.070 4.740 -0.001 0.000 0.226 119 N C -0.443 175.050 175.510 -0.029 0.000 1.126 119 N CA -0.076 52.958 53.050 -0.026 0.000 0.846 119 N CB -0.440 38.030 38.487 -0.029 0.000 1.050 119 N HN 0.569 nan 8.380 nan 0.000 0.502 120 I N 0.934 121.491 120.570 -0.023 0.000 2.683 120 I HA -0.077 4.092 4.170 -0.001 0.000 0.286 120 I C 1.397 177.507 176.117 -0.011 0.000 1.175 120 I CA 0.480 61.768 61.300 -0.021 0.000 1.429 120 I CB 0.843 38.830 38.000 -0.020 0.000 1.371 120 I HN -0.099 nan 8.210 nan 0.000 0.569 121 K N 3.637 124.045 120.400 0.013 0.000 2.348 121 K HA 0.212 4.532 4.320 -0.001 0.000 0.194 121 K C -0.135 176.553 176.600 0.147 0.000 1.052 121 K CA 0.295 56.608 56.287 0.044 0.000 1.004 121 K CB 0.526 33.032 32.500 0.008 0.000 0.873 121 K HN 0.641 nan 8.250 nan 0.000 0.523 122 C N 0.380 119.734 119.300 0.089 0.000 3.090 122 C HA 0.465 4.925 4.460 -0.001 0.000 0.347 122 C C -1.627 173.317 174.990 -0.076 0.000 1.147 122 C CA -0.708 58.328 59.018 0.030 0.000 1.305 122 C CB 1.232 28.988 27.740 0.027 0.000 1.692 122 C HN -0.037 nan 8.230 nan 0.000 0.506 123 V N 4.446 124.305 119.914 -0.091 0.000 2.495 123 V HA 0.849 4.968 4.120 -0.001 0.000 0.298 123 V C 0.732 176.745 176.094 -0.136 0.000 1.031 123 V CA 0.210 62.443 62.300 -0.112 0.000 0.871 123 V CB 1.629 33.398 31.823 -0.090 0.000 0.988 123 V HN 1.167 nan 8.190 nan 0.000 0.432 124 G N 3.517 112.229 108.800 -0.147 0.000 2.453 124 G HA2 0.834 4.793 3.960 -0.001 0.000 0.323 124 G HA3 0.834 4.793 3.960 -0.001 0.000 0.323 124 G C -1.459 173.400 174.900 -0.068 0.000 1.198 124 G CA -0.580 44.449 45.100 -0.119 0.000 0.959 124 G HN 0.686 nan 8.290 nan 0.000 0.482 125 I N 0.471 121.015 120.570 -0.044 0.000 2.827 125 I HA 0.290 4.459 4.170 -0.001 0.000 0.298 125 I C -0.913 175.218 176.117 0.023 0.000 1.235 125 I CA -1.109 60.180 61.300 -0.018 0.000 1.021 125 I CB 2.684 40.660 38.000 -0.040 0.000 1.259 125 I HN 0.587 nan 8.210 nan 0.000 0.427 126 D N 6.781 127.208 120.400 0.045 0.000 2.994 126 D HA 0.449 5.088 4.640 -0.001 0.000 0.240 126 D C -0.447 175.975 176.300 0.203 0.000 1.195 126 D CA -0.043 54.023 54.000 0.110 0.000 0.957 126 D CB 0.468 41.352 40.800 0.141 0.000 1.105 126 D HN 0.567 nan 8.370 nan 0.000 0.477 127 A N -0.383 122.564 122.820 0.213 0.000 2.599 127 A HA 0.403 4.722 4.320 -0.001 0.000 0.290 127 A C 1.034 178.739 177.584 0.203 0.000 1.101 127 A CA -0.414 51.745 52.037 0.204 0.000 0.674 127 A CB 0.579 19.680 19.000 0.167 0.000 1.277 127 A HN 0.425 nan 8.150 nan 0.000 0.419 128 C N -1.273 118.043 119.300 0.026 0.000 2.456 128 C HA 0.495 4.954 4.460 -0.001 0.000 0.279 128 C C 0.971 176.133 174.990 0.287 0.000 1.427 128 C CA 0.996 60.178 59.018 0.274 0.000 1.778 128 C CB -1.180 26.727 27.740 0.278 0.000 1.842 128 C HN 1.249 nan 8.230 nan 0.000 0.531 129 T N -0.562 114.108 114.554 0.194 0.000 2.840 129 T HA 0.530 4.879 4.350 -0.001 0.000 0.317 129 T C 0.056 174.815 174.700 0.099 0.000 1.401 129 T CA -0.084 62.151 62.100 0.224 0.000 1.028 129 T CB 0.956 69.982 68.868 0.263 0.000 1.317 129 T HN 0.387 nan 8.240 nan 0.000 0.495 130 I N 0.581 121.151 120.570 -0.001 0.000 3.783 130 I HA 0.753 4.922 4.170 -0.001 0.000 0.310 130 I C 1.002 177.080 176.117 -0.065 0.000 1.274 130 I CA 0.340 61.577 61.300 -0.104 0.000 1.294 130 I CB -0.001 37.859 38.000 -0.233 0.000 1.051 130 I HN 0.927 nan 8.210 nan 0.000 0.435 131 G N -0.347 108.480 108.800 0.045 0.000 2.350 131 G HA2 0.393 4.352 3.960 -0.001 0.000 0.276 131 G HA3 0.393 4.352 3.960 -0.001 0.000 0.276 131 G C -0.273 174.768 174.900 0.235 0.000 1.313 131 G CA -0.465 44.692 45.100 0.094 0.000 0.903 131 G HN 0.431 nan 8.290 nan 0.000 0.490 132 G N -1.229 107.680 108.800 0.180 0.000 2.525 132 G HA2 0.455 4.415 3.960 -0.001 0.000 0.276 132 G HA3 0.455 4.415 3.960 -0.001 0.000 0.276 132 G C 0.977 176.038 174.900 0.267 0.000 1.388 132 G CA 0.581 45.800 45.100 0.198 0.000 1.050 132 G HN 1.024 nan 8.290 nan 0.000 0.520 133 F N 0.188 120.168 119.950 0.051 0.000 2.120 133 F HA -0.128 4.398 4.527 -0.001 0.000 0.300 133 F C 2.689 178.532 175.800 0.072 0.000 1.095 133 F CA 2.378 60.385 58.000 0.013 0.000 1.249 133 F CB 0.200 39.175 39.000 -0.042 0.000 0.995 133 F HN 0.335 nan 8.300 nan 0.000 0.480 134 E N 0.483 120.831 120.200 0.245 0.000 2.077 134 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 134 E C 2.038 178.656 176.600 0.029 0.000 0.989 134 E CA 1.548 58.031 56.400 0.139 0.000 0.800 134 E CB -0.502 29.285 29.700 0.145 0.000 0.746 134 E HN 0.513 nan 8.360 nan 0.000 0.452 135 E N -0.005 120.224 120.200 0.049 0.000 2.077 135 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 135 E C 2.041 178.602 176.600 -0.064 0.000 0.989 135 E CA 1.111 57.502 56.400 -0.014 0.000 0.800 135 E CB -0.378 29.308 29.700 -0.023 0.000 0.746 135 E HN 0.409 nan 8.360 nan 0.000 0.452 136 H N 0.030 119.041 119.070 -0.099 0.000 2.321 136 H HA -0.044 4.511 4.556 -0.001 0.000 0.300 136 H C 1.901 177.122 175.328 -0.180 0.000 1.087 136 H CA 1.792 57.770 56.048 -0.116 0.000 1.319 136 H CB 0.037 29.728 29.762 -0.119 0.000 1.379 136 H HN -0.016 nan 8.280 nan 0.000 0.501 137 K N 0.562 120.845 120.400 -0.195 0.000 2.097 137 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 137 K C 2.187 178.731 176.600 -0.092 0.000 1.050 137 K CA 0.815 56.966 56.287 -0.228 0.000 0.938 137 K CB 0.154 32.417 32.500 -0.394 0.000 0.718 137 K HN 0.141 nan 8.250 nan 0.000 0.442 138 R N 0.372 120.832 120.500 -0.066 0.000 2.083 138 R HA -0.144 4.196 4.340 -0.001 0.000 0.237 138 R C 2.351 178.630 176.300 -0.035 0.000 1.137 138 R CA 1.716 57.794 56.100 -0.035 0.000 0.951 138 R CB -0.410 29.872 30.300 -0.030 0.000 0.851 138 R HN 0.232 nan 8.270 nan 0.000 0.434 139 L N 0.401 121.593 121.223 -0.051 0.000 2.005 139 L HA -0.179 4.160 4.340 -0.001 0.000 0.207 139 L C 2.455 179.318 176.870 -0.013 0.000 1.072 139 L CA 1.185 56.000 54.840 -0.041 0.000 0.744 139 L CB -0.427 41.588 42.059 -0.073 0.000 0.895 139 L HN 0.201 nan 8.230 nan 0.000 0.433 140 L N -0.943 120.278 121.223 -0.003 0.000 2.083 140 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 140 L C 2.796 179.684 176.870 0.029 0.000 1.083 140 L CA 1.234 56.094 54.840 0.033 0.000 0.752 140 L CB -0.528 41.564 42.059 0.056 0.000 0.899 140 L HN 0.255 nan 8.230 nan 0.000 0.433 141 S N -0.044 115.659 115.700 0.005 0.000 2.442 141 S HA -0.094 4.375 4.470 -0.001 0.000 0.236 141 S C 1.404 176.011 174.600 0.012 0.000 1.007 141 S CA 1.020 59.226 58.200 0.010 0.000 0.965 141 S CB -0.178 63.022 63.200 0.001 0.000 0.773 141 S HN 0.443 nan 8.310 nan 0.000 0.504 142 N N 2.016 120.720 118.700 0.008 0.000 2.321 142 N HA 0.131 4.871 4.740 -0.001 0.000 0.242 142 N C -0.078 175.436 175.510 0.007 0.000 1.141 142 N CA 0.028 53.081 53.050 0.005 0.000 0.864 142 N CB 0.055 38.541 38.487 -0.000 0.000 1.100 142 N HN 0.416 nan 8.380 nan 0.000 0.510 143 N N 0.707 119.418 118.700 0.020 0.000 2.758 143 N HA -0.181 4.559 4.740 -0.001 0.000 0.248 143 N C -1.345 174.181 175.510 0.027 0.000 1.076 143 N CA 0.500 53.566 53.050 0.026 0.000 0.696 143 N CB -1.448 37.040 38.487 0.002 0.000 0.979 143 N HN 0.363 nan 8.380 nan 0.000 0.550 144 I N 0.970 121.560 120.570 0.034 0.000 2.418 144 I HA 0.312 4.481 4.170 -0.001 0.000 0.287 144 I C 0.649 176.798 176.117 0.053 0.000 1.008 144 I CA -0.826 60.495 61.300 0.036 0.000 1.104 144 I CB 1.224 39.227 38.000 0.004 0.000 1.264 144 I HN -0.033 nan 8.210 nan 0.000 0.438 145 L N 6.455 127.734 121.223 0.094 0.000 2.456 145 L HA 0.533 4.872 4.340 -0.001 0.000 0.257 145 L C -0.363 176.503 176.870 -0.008 0.000 1.162 145 L CA -0.611 54.274 54.840 0.075 0.000 0.808 145 L CB 1.011 43.158 42.059 0.146 0.000 1.136 145 L HN 0.455 nan 8.230 nan 0.000 0.466 146 I N 1.837 122.374 120.570 -0.054 0.000 2.499 146 I HA 0.394 4.563 4.170 -0.001 0.000 0.288 146 I C -0.734 175.300 176.117 -0.139 0.000 1.048 146 I CA -0.254 60.989 61.300 -0.094 0.000 1.062 146 I CB 2.313 40.260 38.000 -0.088 0.000 1.238 146 I HN 0.367 nan 8.210 nan 0.000 0.426 147 I N 5.573 126.053 120.570 -0.150 0.000 2.378 147 I HA 0.397 4.566 4.170 -0.001 0.000 0.291 147 I C -0.275 175.731 176.117 -0.185 0.000 0.992 147 I CA -0.379 60.811 61.300 -0.183 0.000 1.154 147 I CB 1.676 39.612 38.000 -0.106 0.000 1.315 147 I HN 0.579 nan 8.210 nan 0.000 0.448 148 E N 4.714 124.725 120.200 -0.315 0.000 2.263 148 E HA 0.423 4.772 4.350 -0.001 0.000 0.264 148 E C -0.548 175.988 176.600 -0.105 0.000 0.923 148 E CA -0.759 55.530 56.400 -0.186 0.000 0.802 148 E CB 1.077 30.695 29.700 -0.137 0.000 1.228 148 E HN 0.485 nan 8.360 nan 0.000 0.417 149 N N 0.747 119.497 118.700 0.084 0.000 2.754 149 N HA -0.179 4.560 4.740 -0.001 0.000 0.248 149 N C -0.861 174.578 175.510 -0.119 0.000 1.093 149 N CA 0.614 53.719 53.050 0.091 0.000 0.699 149 N CB -1.527 37.066 38.487 0.176 0.000 1.016 149 N HN 0.444 nan 8.380 nan 0.000 0.552 150 L N 0.318 121.507 121.223 -0.056 0.000 2.473 150 L HA 0.123 4.462 4.340 -0.001 0.000 0.268 150 L C 1.431 178.234 176.870 -0.112 0.000 1.215 150 L CA -0.378 54.415 54.840 -0.079 0.000 0.823 150 L CB 0.293 42.346 42.059 -0.009 0.000 1.099 150 L HN 0.319 nan 8.230 nan 0.000 0.483 151 N N 0.340 118.957 118.700 -0.138 0.000 2.476 151 N HA 0.010 4.749 4.740 -0.001 0.000 0.287 151 N C 0.524 176.016 175.510 -0.029 0.000 1.262 151 N CA -0.570 52.387 53.050 -0.154 0.000 0.980 151 N CB 0.165 38.524 38.487 -0.212 0.000 1.163 151 N HN 0.609 nan 8.380 nan 0.000 0.592 152 E N -0.549 119.641 120.200 -0.016 0.000 2.409 152 E HA -0.161 4.188 4.350 -0.001 0.000 0.198 152 E C -0.036 176.534 176.600 -0.050 0.000 1.024 152 E CA 0.699 57.131 56.400 0.053 0.000 0.861 152 E CB -0.554 29.174 29.700 0.046 0.000 0.788 152 E HN 0.502 nan 8.360 nan 0.000 0.521 153 N N 0.712 119.355 118.700 -0.095 0.000 2.520 153 N HA -0.060 4.679 4.740 -0.001 0.000 0.185 153 N C 1.481 176.864 175.510 -0.212 0.000 1.068 153 N CA 0.336 53.295 53.050 -0.151 0.000 0.911 153 N CB -0.206 38.196 38.487 -0.142 0.000 0.961 153 N HN 0.154 nan 8.380 nan 0.000 0.446 154 L N 1.359 122.479 121.223 -0.172 0.000 2.127 154 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 154 L C 2.267 178.850 176.870 -0.478 0.000 1.089 154 L CA 1.371 56.083 54.840 -0.213 0.000 0.757 154 L CB -0.554 41.515 42.059 0.018 0.000 0.899 154 L HN 0.149 nan 8.230 nan 0.000 0.434 155 K N -0.147 119.780 120.400 -0.789 0.000 2.074 155 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 155 K C 1.650 177.960 176.600 -0.485 0.000 1.048 155 K CA 1.778 57.450 56.287 -1.025 0.000 0.926 155 K CB -0.033 32.016 32.500 -0.752 0.000 0.713 155 K HN 0.362 nan 8.250 nan 0.000 0.444 156 N N 0.524 119.020 118.700 -0.339 0.000 2.520 156 N HA -0.100 4.640 4.740 -0.001 0.000 0.185 156 N C 1.223 176.591 175.510 -0.237 0.000 1.068 156 N CA 0.816 53.724 53.050 -0.238 0.000 0.911 156 N CB 0.060 38.430 38.487 -0.196 0.000 0.961 156 N HN 0.296 nan 8.380 nan 0.000 0.446 157 L N -0.138 120.910 121.223 -0.292 0.000 2.664 157 L HA 0.211 4.550 4.340 -0.001 0.000 0.233 157 L C 0.050 176.799 176.870 -0.202 0.000 1.113 157 L CA -0.100 54.559 54.840 -0.301 0.000 0.896 157 L CB 0.432 42.175 42.059 -0.525 0.000 1.163 157 L HN -0.166 nan 8.230 nan 0.000 0.497 158 V N 1.580 121.379 119.914 -0.193 0.000 2.557 158 V HA 0.084 4.204 4.120 -0.001 0.000 0.301 158 V C 1.487 177.507 176.094 -0.123 0.000 1.026 158 V CA 1.452 63.677 62.300 -0.125 0.000 1.137 158 V CB 0.215 31.987 31.823 -0.086 0.000 0.917 158 V HN 0.675 nan 8.190 nan 0.000 0.484 159 G N 4.211 112.909 108.800 -0.170 0.000 2.212 159 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.266 159 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.266 159 G C 0.247 174.972 174.900 -0.291 0.000 0.978 159 G CA 0.446 45.465 45.100 -0.136 0.000 0.632 159 G HN 0.627 nan 8.290 nan 0.000 0.537 160 K N 0.642 120.844 120.400 -0.330 0.000 2.098 160 K HA 0.628 4.947 4.320 -0.001 0.000 0.258 160 K C -0.151 176.314 176.600 -0.225 0.000 0.973 160 K CA -0.354 55.836 56.287 -0.162 0.000 0.898 160 K CB 1.473 33.962 32.500 -0.018 0.000 1.057 160 K HN 0.099 nan 8.250 nan 0.000 0.447 161 S N 1.849 117.536 115.700 -0.022 0.000 2.489 161 S HA 0.646 5.115 4.470 -0.001 0.000 0.291 161 S C -0.862 173.812 174.600 0.124 0.000 1.151 161 S CA -0.781 57.410 58.200 -0.015 0.000 1.082 161 S CB 0.167 63.422 63.200 0.092 0.000 1.019 161 S HN 0.499 nan 8.310 nan 0.000 0.492 162 F N 0.023 120.004 119.950 0.050 0.000 2.745 162 F HA 0.620 5.146 4.527 -0.000 0.000 0.316 162 F C -1.435 174.459 175.800 0.157 0.000 1.155 162 F CA -1.606 56.444 58.000 0.083 0.000 0.937 162 F CB 0.817 39.843 39.000 0.044 0.000 1.361 162 F HN 0.446 nan 8.300 nan 0.000 0.472 163 Y N 1.703 122.131 120.300 0.213 0.000 2.330 163 Y HA 0.593 5.142 4.550 -0.002 0.000 0.336 163 Y C -1.392 174.698 175.900 0.315 0.000 1.036 163 Y CA -1.449 56.744 58.100 0.154 0.000 1.125 163 Y CB 1.281 39.799 38.460 0.098 0.000 1.194 163 Y HN 0.655 nan 8.280 nan 0.000 0.469 164 F N 6.901 126.692 119.950 -0.265 0.000 2.443 164 F HA 0.658 5.184 4.527 -0.001 0.000 0.335 164 F C -1.780 173.906 175.800 -0.189 0.000 1.104 164 F CA -0.830 57.133 58.000 -0.061 0.000 1.013 164 F CB 0.779 39.759 39.000 -0.034 0.000 1.136 164 F HN 0.375 nan 8.300 nan 0.000 0.470 165 L N 5.259 126.104 121.223 -0.630 0.000 2.381 165 L HA 0.612 4.951 4.340 -0.001 0.000 0.274 165 L C -0.333 176.091 176.870 -0.744 0.000 0.988 165 L CA -0.832 53.750 54.840 -0.431 0.000 0.824 165 L CB 2.052 44.036 42.059 -0.125 0.000 1.263 165 L HN 0.829 nan 8.230 nan 0.000 0.410 166 G N 3.973 112.537 108.800 -0.394 0.000 2.605 166 G HA2 0.618 4.577 3.960 -0.001 0.000 0.304 166 G HA3 0.618 4.577 3.960 -0.001 0.000 0.304 166 G C -1.340 173.489 174.900 -0.118 0.000 1.333 166 G CA -0.288 44.682 45.100 -0.218 0.000 0.973 166 G HN 0.265 nan 8.290 nan 0.000 0.507 167 L N 5.218 126.378 121.223 -0.104 0.000 2.301 167 L HA 0.418 4.758 4.340 -0.001 0.000 0.278 167 L C -1.943 174.901 176.870 -0.043 0.000 1.022 167 L CA -1.660 53.143 54.840 -0.060 0.000 0.854 167 L CB 1.992 44.018 42.059 -0.056 0.000 1.226 167 L HN 0.333 nan 8.230 nan 0.000 0.429 168 P HA 0.122 nan 4.420 nan 0.000 0.278 168 P C -0.322 176.956 177.300 -0.037 0.000 1.258 168 P CA -0.825 62.265 63.100 -0.016 0.000 0.811 168 P CB 0.924 32.643 31.700 0.032 0.000 1.063 169 L N 1.345 122.548 121.223 -0.034 0.000 2.700 169 L HA -0.087 4.253 4.340 -0.001 0.000 0.276 169 L C 1.115 177.913 176.870 -0.119 0.000 1.200 169 L CA 0.808 55.615 54.840 -0.055 0.000 0.951 169 L CB -1.075 40.963 42.059 -0.036 0.000 1.226 169 L HN 0.358 nan 8.230 nan 0.000 0.489 170 K N 5.808 126.116 120.400 -0.154 0.000 2.360 170 K HA 0.138 4.458 4.320 -0.001 0.000 0.225 170 K C -0.696 175.657 176.600 -0.413 0.000 1.246 170 K CA 0.108 56.209 56.287 -0.309 0.000 1.198 170 K CB -0.626 31.766 32.500 -0.180 0.000 1.348 170 K HN 0.538 nan 8.250 nan 0.000 0.232 171 I N 2.704 123.016 120.570 -0.430 0.000 2.404 171 I HA 0.334 4.504 4.170 -0.001 0.000 0.293 171 I C -0.342 175.420 176.117 -0.590 0.000 0.992 171 I CA -0.993 60.079 61.300 -0.380 0.000 1.149 171 I CB 1.075 38.994 38.000 -0.135 0.000 1.315 171 I HN 0.056 nan 8.210 nan 0.000 0.446 172 F N 2.089 122.004 119.950 -0.058 0.000 2.497 172 F HA 0.387 4.913 4.527 -0.001 0.000 0.331 172 F C 0.865 176.617 175.800 -0.080 0.000 1.060 172 F CA -0.749 57.181 58.000 -0.116 0.000 0.989 172 F CB 0.582 39.528 39.000 -0.089 0.000 1.245 172 F HN 0.570 nan 8.300 nan 0.000 0.486 173 D N 0.887 121.343 120.400 0.092 0.000 2.907 173 D HA -0.222 4.417 4.640 -0.001 0.000 0.226 173 D C -0.934 175.401 176.300 0.059 0.000 1.141 173 D CA 0.632 54.669 54.000 0.062 0.000 0.779 173 D CB -1.020 39.825 40.800 0.075 0.000 1.095 173 D HN 0.489 nan 8.370 nan 0.000 0.430 174 I N -0.122 120.477 120.570 0.049 0.000 2.892 174 I HA 0.275 4.445 4.170 -0.001 0.000 0.306 174 I C 1.260 177.506 176.117 0.215 0.000 1.078 174 I CA -0.665 60.701 61.300 0.110 0.000 1.032 174 I CB 1.219 39.273 38.000 0.089 0.000 1.229 174 I HN -0.027 nan 8.210 nan 0.000 0.435 175 D N 4.551 125.086 120.400 0.225 0.000 2.277 175 D HA 0.069 4.708 4.640 -0.001 0.000 0.208 175 D C 0.184 176.621 176.300 0.228 0.000 0.962 175 D CA 0.503 54.677 54.000 0.289 0.000 0.865 175 D CB 0.606 41.603 40.800 0.328 0.000 0.939 175 D HN 0.441 nan 8.370 nan 0.000 0.510 176 A N -0.559 122.329 122.820 0.115 0.000 2.597 176 A HA 0.510 4.830 4.320 -0.001 0.000 0.292 176 A C -1.505 176.041 177.584 -0.063 0.000 1.057 176 A CA -0.473 51.454 52.037 -0.184 0.000 0.674 176 A CB 1.799 20.301 19.000 -0.830 0.000 1.278 176 A HN 0.076 nan 8.150 nan 0.000 0.416 177 S N 1.223 116.868 115.700 -0.091 0.000 2.540 177 S HA 0.820 5.289 4.470 -0.001 0.000 0.275 177 S C -3.143 171.448 174.600 -0.015 0.000 1.123 177 S CA -1.388 56.806 58.200 -0.010 0.000 0.907 177 S CB 1.998 65.252 63.200 0.089 0.000 1.081 177 S HN 0.617 nan 8.310 nan 0.000 0.476 178 P HA 0.178 nan 4.420 nan 0.000 0.262 178 P C -0.833 176.472 177.300 0.008 0.000 1.182 178 P CA 0.146 63.265 63.100 0.032 0.000 0.761 178 P CB 0.148 31.863 31.700 0.026 0.000 0.795 179 I N 2.589 123.160 120.570 0.002 0.000 2.533 179 I HA 0.431 4.600 4.170 -0.001 0.000 0.290 179 I C -0.357 175.737 176.117 -0.038 0.000 1.056 179 I CA -1.430 59.856 61.300 -0.024 0.000 1.057 179 I CB 2.128 40.107 38.000 -0.035 0.000 1.240 179 I HN 0.081 nan 8.210 nan 0.000 0.423 180 R N 6.326 126.792 120.500 -0.056 0.000 2.229 180 R HA 0.549 4.888 4.340 -0.001 0.000 0.328 180 R C -1.775 174.446 176.300 -0.131 0.000 1.009 180 R CA -0.098 55.955 56.100 -0.078 0.000 0.864 180 R CB 0.640 30.899 30.300 -0.069 0.000 1.085 180 R HN 0.651 nan 8.270 nan 0.000 0.453 181 C N 6.845 126.052 119.300 -0.155 0.000 2.408 181 C HA 0.674 5.134 4.460 -0.001 0.000 0.321 181 C C -0.262 174.551 174.990 -0.295 0.000 1.245 181 C CA -0.902 57.945 59.018 -0.285 0.000 1.523 181 C CB 0.151 27.819 27.740 -0.119 0.000 2.178 181 C HN 0.903 nan 8.230 nan 0.000 0.488 182 I N 0.211 120.519 120.570 -0.437 0.000 2.934 182 I HA 0.944 5.113 4.170 -0.001 0.000 0.306 182 I C -0.422 175.526 176.117 -0.282 0.000 1.110 182 I CA -0.704 60.428 61.300 -0.281 0.000 1.019 182 I CB 2.020 39.913 38.000 -0.179 0.000 1.227 182 I HN 0.607 nan 8.210 nan 0.000 0.434 183 A N 5.569 128.305 122.820 -0.140 0.000 2.318 183 A HA 0.795 5.114 4.320 -0.001 0.000 0.324 183 A C -0.664 176.941 177.584 0.036 0.000 1.170 183 A CA -0.596 51.431 52.037 -0.017 0.000 0.810 183 A CB 0.714 19.557 19.000 -0.262 0.000 1.198 183 A HN 0.691 nan 8.150 nan 0.000 0.484 184 I N 3.467 124.139 120.570 0.170 0.000 2.307 184 I HA 0.223 4.393 4.170 -0.001 0.000 0.289 184 I C -0.679 175.544 176.117 0.177 0.000 1.021 184 I CA -0.171 61.213 61.300 0.139 0.000 1.224 184 I CB 1.019 39.108 38.000 0.149 0.000 1.376 184 I HN 0.504 nan 8.210 nan 0.000 0.470 185 L N 7.122 128.404 121.223 0.099 0.000 2.312 185 L HA 0.356 4.695 4.340 -0.001 0.000 0.281 185 L C 0.599 177.514 176.870 0.075 0.000 1.070 185 L CA -0.403 54.498 54.840 0.101 0.000 0.805 185 L CB 0.628 42.710 42.059 0.039 0.000 1.174 185 L HN 0.618 nan 8.230 nan 0.000 0.434 186 E N 0.000 120.250 120.200 0.083 0.000 2.725 186 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 186 E CA 0.000 56.431 56.400 0.052 0.000 0.976 186 E CB 0.000 29.732 29.700 0.053 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440