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 2w4k_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GQFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL DATA SEQUENCE FDFLAEKESL TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VPKPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIKPKDTQ QALSRKASAV NMEKFKKFAA DATA SEQUENCE R 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.331 174.700 -0.615 0.000 1.109 2 T CA 0.000 61.870 62.100 -0.384 0.000 1.349 2 T CB 0.000 68.622 68.868 -0.410 0.000 0.612 3 V N 0.778 120.397 119.914 -0.491 0.000 2.394 3 V HA 0.880 5.027 4.120 0.046 0.000 0.282 3 V C -0.358 175.468 176.094 -0.446 0.000 1.031 3 V CA -0.844 61.176 62.300 -0.466 0.000 0.881 3 V CB 0.117 31.809 31.823 -0.218 0.000 0.982 3 V HN 0.663 nan 8.190 nan 0.000 0.451 4 F N 1.846 121.742 119.950 -0.090 0.000 2.348 4 F HA 0.608 5.163 4.527 0.047 0.000 0.308 4 F C 1.272 176.972 175.800 -0.168 0.000 1.175 4 F CA -1.260 56.658 58.000 -0.137 0.000 1.080 4 F CB 0.378 39.306 39.000 -0.119 0.000 1.341 4 F HN 0.425 nan 8.300 nan 0.000 0.518 5 R N 0.979 121.429 120.500 -0.084 0.000 2.538 5 R HA -0.003 4.365 4.340 0.046 0.000 0.282 5 R C 0.513 176.785 176.300 -0.046 0.000 1.009 5 R CA -0.043 55.909 56.100 -0.247 0.000 1.063 5 R CB 0.307 30.129 30.300 -0.798 0.000 0.945 5 R HN 0.553 nan 8.270 nan 0.000 0.414 6 Q N 1.612 121.423 119.800 0.018 0.000 2.356 6 Q HA 0.029 4.397 4.340 0.046 0.000 0.205 6 Q C -0.206 175.895 176.000 0.167 0.000 0.901 6 Q CA 0.588 56.447 55.803 0.093 0.000 0.938 6 Q CB 0.437 29.207 28.738 0.054 0.000 1.081 6 Q HN 0.579 nan 8.270 nan 0.000 0.517 7 E N 1.501 121.845 120.200 0.240 0.000 2.392 7 E HA 0.036 4.414 4.350 0.046 0.000 0.256 7 E C 0.134 176.951 176.600 0.361 0.000 1.145 7 E CA -0.339 56.257 56.400 0.328 0.000 0.929 7 E CB 0.340 30.346 29.700 0.510 0.000 0.998 7 E HN -0.091 nan 8.360 nan 0.000 0.442 8 N N 1.286 120.137 118.700 0.252 0.000 2.438 8 N HA -0.081 4.686 4.740 0.046 0.000 0.267 8 N C 0.673 176.280 175.510 0.162 0.000 1.222 8 N CA 0.138 53.291 53.050 0.171 0.000 0.930 8 N CB 1.036 39.585 38.487 0.103 0.000 1.083 8 N HN 0.411 nan 8.380 nan 0.000 0.476 9 V N 3.741 123.655 119.914 -0.000 0.000 2.453 9 V HA -0.242 3.906 4.120 0.046 0.000 0.252 9 V C 1.070 177.180 176.094 0.027 0.000 1.068 9 V CA 2.023 64.147 62.300 -0.294 0.000 1.070 9 V CB -0.287 31.215 31.823 -0.535 0.000 0.664 9 V HN 0.629 nan 8.190 nan 0.000 0.461 10 D N 0.012 120.448 120.400 0.059 0.000 2.263 10 D HA -0.128 4.539 4.640 0.046 0.000 0.208 10 D C 1.760 178.070 176.300 0.017 0.000 0.971 10 D CA 1.292 55.334 54.000 0.069 0.000 0.867 10 D CB -0.330 40.504 40.800 0.057 0.000 0.929 10 D HN 0.544 nan 8.370 nan 0.000 0.492 11 D N -0.682 119.699 120.400 -0.031 0.000 2.219 11 D HA -0.124 4.544 4.640 0.046 0.000 0.205 11 D C 1.295 177.340 176.300 -0.426 0.000 0.970 11 D CA 0.832 54.686 54.000 -0.245 0.000 0.851 11 D CB -0.078 40.506 40.800 -0.360 0.000 0.943 11 D HN 0.408 nan 8.370 nan 0.000 0.488 12 Y N -1.987 118.317 120.300 0.006 0.000 2.444 12 Y HA 0.203 4.780 4.550 0.045 0.000 0.252 12 Y C -0.001 175.678 175.900 -0.368 0.000 1.091 12 Y CA -0.145 57.877 58.100 -0.130 0.000 1.276 12 Y CB 0.530 38.949 38.460 -0.068 0.000 1.170 12 Y HN -0.166 nan 8.280 nan 0.000 0.517 13 Y N 0.020 120.363 120.300 0.073 0.000 2.512 13 Y HA 0.363 4.939 4.550 0.044 0.000 0.348 13 Y C -0.584 175.342 175.900 0.042 0.000 0.990 13 Y CA -1.758 56.379 58.100 0.061 0.000 1.033 13 Y CB 1.335 39.812 38.460 0.029 0.000 1.259 13 Y HN -0.186 nan 8.280 nan 0.000 0.461 14 D N 1.650 122.168 120.400 0.197 0.000 2.198 14 D HA 0.254 4.922 4.640 0.046 0.000 0.245 14 D C -0.651 175.748 176.300 0.166 0.000 1.079 14 D CA -0.079 54.005 54.000 0.139 0.000 0.854 14 D CB 1.791 42.644 40.800 0.088 0.000 1.148 14 D HN 0.449 nan 8.370 nan 0.000 0.456 15 T N 1.039 115.674 114.554 0.135 0.000 2.837 15 T HA 0.586 4.963 4.350 0.046 0.000 0.285 15 T C 0.625 175.377 174.700 0.087 0.000 0.984 15 T CA -0.629 61.550 62.100 0.131 0.000 1.049 15 T CB 1.815 70.761 68.868 0.129 0.000 0.947 15 T HN 0.422 nan 8.240 nan 0.000 0.472 16 G N 1.147 109.997 108.800 0.085 0.000 3.135 16 G HA2 0.547 4.534 3.960 0.046 0.000 0.159 16 G HA3 0.547 4.534 3.960 0.046 0.000 0.159 16 G C -0.266 174.660 174.900 0.043 0.000 1.244 16 G CA -0.622 44.513 45.100 0.057 0.000 0.965 16 G HN 0.716 nan 8.290 nan 0.000 0.599 17 E N 0.776 120.998 120.200 0.037 0.000 2.392 17 E HA 0.083 4.460 4.350 0.046 0.000 0.259 17 E C -0.372 176.248 176.600 0.033 0.000 1.108 17 E CA -0.233 56.182 56.400 0.026 0.000 0.916 17 E CB 1.121 30.835 29.700 0.023 0.000 0.989 17 E HN 0.434 nan 8.360 nan 0.000 0.432 18 E N 2.005 122.217 120.200 0.020 0.000 2.417 18 E HA -0.004 4.373 4.350 0.046 0.000 0.261 18 E C 0.410 177.031 176.600 0.034 0.000 1.000 18 E CA -0.076 56.339 56.400 0.025 0.000 0.919 18 E CB 0.456 30.161 29.700 0.008 0.000 0.955 18 E HN 0.581 nan 8.360 nan 0.000 0.455 19 L N 3.591 124.842 121.223 0.048 0.000 2.354 19 L HA 0.335 4.702 4.340 0.046 0.000 0.212 19 L C 1.082 177.977 176.870 0.042 0.000 1.091 19 L CA 0.574 55.442 54.840 0.046 0.000 0.828 19 L CB 0.252 42.344 42.059 0.055 0.000 0.973 19 L HN 0.706 nan 8.230 nan 0.000 0.461 20 G N -1.077 107.750 108.800 0.045 0.000 2.320 20 G HA2 0.433 4.420 3.960 0.046 0.000 0.296 20 G HA3 0.433 4.420 3.960 0.046 0.000 0.296 20 G C -1.639 173.286 174.900 0.042 0.000 1.306 20 G CA 0.182 45.306 45.100 0.039 0.000 0.836 20 G HN 0.017 nan 8.290 nan 0.000 0.517 21 S N -1.720 114.000 115.700 0.034 0.000 2.588 21 S HA 0.926 5.424 4.470 0.046 0.000 0.269 21 S C -0.111 174.502 174.600 0.022 0.000 1.157 21 S CA 0.279 58.498 58.200 0.033 0.000 0.824 21 S CB 1.583 64.793 63.200 0.017 0.000 1.126 21 S HN 2.295 nan 8.310 nan 0.000 0.464 22 G N -0.377 108.434 108.800 0.017 0.000 3.105 22 G HA2 0.489 4.477 3.960 0.046 0.000 0.277 22 G HA3 0.489 4.477 3.960 0.046 0.000 0.277 22 G C 0.097 174.950 174.900 -0.077 0.000 1.375 22 G CA -0.288 44.806 45.100 -0.010 0.000 0.962 22 G HN 0.809 nan 8.290 nan 0.000 0.541 23 Q N -1.386 118.305 119.800 -0.181 0.000 2.077 23 Q HA -0.091 4.276 4.340 0.046 0.000 0.206 23 Q C 0.631 176.302 176.000 -0.548 0.000 0.989 23 Q CA 1.929 57.451 55.803 -0.469 0.000 0.853 23 Q CB -0.156 28.148 28.738 -0.723 0.000 0.907 23 Q HN 0.386 nan 8.270 nan 0.000 0.418 24 F N -1.050 118.926 119.950 0.043 0.000 2.805 24 F HA 0.531 5.086 4.527 0.046 0.000 0.317 24 F C -0.235 175.598 175.800 0.055 0.000 1.146 24 F CA -0.243 57.784 58.000 0.044 0.000 1.265 24 F CB 1.119 40.145 39.000 0.043 0.000 0.992 24 F HN -0.003 nan 8.300 nan 0.000 0.511 25 A N 0.010 122.929 122.820 0.164 0.000 2.520 25 A HA 0.845 5.193 4.320 0.046 0.000 0.298 25 A C -1.521 176.132 177.584 0.115 0.000 1.051 25 A CA -0.671 51.458 52.037 0.153 0.000 0.690 25 A CB 1.455 20.538 19.000 0.138 0.000 1.281 25 A HN -0.089 nan 8.150 nan 0.000 0.402 26 V N 1.504 121.507 119.914 0.147 0.000 2.604 26 V HA 0.602 4.749 4.120 0.046 0.000 0.305 26 V C -0.548 175.670 176.094 0.206 0.000 1.043 26 V CA -0.589 61.779 62.300 0.113 0.000 0.888 26 V CB 1.835 33.669 31.823 0.018 0.000 0.995 26 V HN 0.728 nan 8.190 nan 0.000 0.429 27 V N 4.720 124.725 119.914 0.151 0.000 2.448 27 V HA 0.552 4.700 4.120 0.046 0.000 0.295 27 V C -0.209 175.974 176.094 0.149 0.000 1.025 27 V CA -0.805 61.596 62.300 0.168 0.000 0.859 27 V CB 1.600 33.488 31.823 0.108 0.000 0.988 27 V HN 0.865 nan 8.190 nan 0.000 0.431 28 K N 2.987 123.510 120.400 0.204 0.000 2.375 28 K HA 0.541 4.888 4.320 0.046 0.000 0.249 28 K C -0.690 175.992 176.600 0.137 0.000 0.942 28 K CA -1.013 55.367 56.287 0.156 0.000 0.806 28 K CB 2.822 35.428 32.500 0.176 0.000 1.227 28 K HN 0.498 nan 8.250 nan 0.000 0.430 29 K N 1.481 121.941 120.400 0.100 0.000 2.382 29 K HA 0.174 4.522 4.320 0.046 0.000 0.275 29 K C -0.522 176.149 176.600 0.118 0.000 1.009 29 K CA -0.187 56.156 56.287 0.092 0.000 0.970 29 K CB 0.310 32.850 32.500 0.066 0.000 0.934 29 K HN 0.804 nan 8.250 nan 0.000 0.479 30 C N 1.494 120.879 119.300 0.142 0.000 3.239 30 C HA 0.660 5.148 4.460 0.046 0.000 0.317 30 C C -1.210 173.941 174.990 0.269 0.000 1.310 30 C CA -1.278 57.859 59.018 0.200 0.000 1.371 30 C CB 1.538 29.386 27.740 0.181 0.000 1.714 30 C HN 1.000 nan 8.230 nan 0.000 0.473 31 R N 1.223 121.903 120.500 0.300 0.000 2.476 31 R HA 0.432 4.800 4.340 0.046 0.000 0.305 31 R C -0.563 175.893 176.300 0.260 0.000 0.965 31 R CA -0.031 56.214 56.100 0.241 0.000 0.867 31 R CB 1.332 31.706 30.300 0.123 0.000 1.176 31 R HN 0.987 nan 8.270 nan 0.000 0.447 32 E N 3.553 123.899 120.200 0.243 0.000 2.299 32 E HA -0.007 4.371 4.350 0.046 0.000 0.272 32 E C 0.198 176.742 176.600 -0.092 0.000 1.043 32 E CA 0.123 56.437 56.400 -0.144 0.000 0.895 32 E CB 0.920 30.650 29.700 0.051 0.000 1.011 32 E HN 0.513 nan 8.360 nan 0.000 0.432 33 K N 1.719 122.021 120.400 -0.163 0.000 2.097 33 K HA -0.132 4.216 4.320 0.046 0.000 0.205 33 K C 2.055 178.638 176.600 -0.027 0.000 1.050 33 K CA 1.548 57.798 56.287 -0.063 0.000 0.938 33 K CB 0.031 32.489 32.500 -0.070 0.000 0.718 33 K HN 0.517 nan 8.250 nan 0.000 0.442 34 S N 0.172 115.861 115.700 -0.019 0.000 2.423 34 S HA -0.108 4.389 4.470 0.046 0.000 0.231 34 S C 1.950 176.566 174.600 0.028 0.000 1.014 34 S CA 1.503 59.714 58.200 0.019 0.000 0.965 34 S CB -0.344 62.884 63.200 0.046 0.000 0.785 34 S HN 0.407 nan 8.310 nan 0.000 0.495 35 T N -4.104 110.472 114.554 0.036 0.000 2.959 35 T HA 0.534 4.912 4.350 0.046 0.000 0.254 35 T C 1.626 176.347 174.700 0.034 0.000 1.003 35 T CA 0.601 62.730 62.100 0.048 0.000 0.950 35 T CB -0.064 68.856 68.868 0.087 0.000 1.090 35 T HN 1.101 nan 8.240 nan 0.000 0.503 36 G N 1.826 110.645 108.800 0.031 0.000 2.168 36 G HA2 -0.231 3.757 3.960 0.046 0.000 0.263 36 G HA3 -0.231 3.757 3.960 0.046 0.000 0.263 36 G C -0.026 174.885 174.900 0.018 0.000 0.977 36 G CA 0.493 45.607 45.100 0.024 0.000 0.659 36 G HN 0.657 nan 8.290 nan 0.000 0.533 37 L N 0.108 121.349 121.223 0.030 0.000 2.375 37 L HA 0.441 4.809 4.340 0.046 0.000 0.271 37 L C 0.916 177.733 176.870 -0.088 0.000 1.107 37 L CA -0.617 54.185 54.840 -0.063 0.000 0.806 37 L CB 0.910 42.906 42.059 -0.104 0.000 1.146 37 L HN 0.169 nan 8.230 nan 0.000 0.447 38 Q N 1.538 121.190 119.800 -0.247 0.000 2.230 38 Q HA 0.465 4.833 4.340 0.046 0.000 0.253 38 Q C -1.527 174.197 176.000 -0.459 0.000 0.919 38 Q CA -0.377 55.321 55.803 -0.176 0.000 0.908 38 Q CB 1.972 30.647 28.738 -0.105 0.000 1.245 38 Q HN 0.386 nan 8.270 nan 0.000 0.437 39 Y N -0.697 119.635 120.300 0.054 0.000 2.705 39 Y HA 0.624 5.205 4.550 0.052 0.000 0.332 39 Y C -0.634 175.276 175.900 0.017 0.000 1.157 39 Y CA -1.125 56.990 58.100 0.024 0.000 1.091 39 Y CB 1.725 40.213 38.460 0.046 0.000 1.301 39 Y HN 0.627 nan 8.280 nan 0.000 0.488 40 A N 0.698 123.628 122.820 0.184 0.000 2.304 40 A HA 0.805 5.153 4.320 0.046 0.000 0.314 40 A C -1.072 176.534 177.584 0.036 0.000 1.187 40 A CA -0.508 51.588 52.037 0.098 0.000 0.810 40 A CB 0.134 19.184 19.000 0.082 0.000 1.183 40 A HN 0.787 nan 8.150 nan 0.000 0.487 41 A N 2.857 125.678 122.820 0.001 0.000 2.252 41 A HA 0.574 4.922 4.320 0.046 0.000 0.309 41 A C 0.105 177.631 177.584 -0.097 0.000 1.285 41 A CA -0.465 51.471 52.037 -0.168 0.000 0.900 41 A CB 0.165 19.004 19.000 -0.267 0.000 1.157 41 A HN 0.758 nan 8.150 nan 0.000 0.536 42 K N 3.477 123.775 120.400 -0.170 0.000 2.281 42 K HA 0.474 4.822 4.320 0.046 0.000 0.272 42 K C -1.687 174.841 176.600 -0.121 0.000 1.048 42 K CA -0.310 55.959 56.287 -0.030 0.000 0.898 42 K CB 0.295 32.792 32.500 -0.005 0.000 1.128 42 K HN 0.498 nan 8.250 nan 0.000 0.460 43 F N 5.825 125.771 119.950 -0.007 0.000 2.390 43 F HA 0.352 4.906 4.527 0.045 0.000 0.361 43 F C 0.221 176.036 175.800 0.024 0.000 1.124 43 F CA -0.567 57.432 58.000 -0.001 0.000 1.149 43 F CB 0.643 39.646 39.000 0.004 0.000 1.160 43 F HN 0.260 nan 8.300 nan 0.000 0.501 44 I N 3.749 124.402 120.570 0.139 0.000 2.339 44 I HA 0.241 4.439 4.170 0.046 0.000 0.290 44 I C -0.041 176.147 176.117 0.118 0.000 0.994 44 I CA -1.228 60.145 61.300 0.122 0.000 1.191 44 I CB 1.470 39.506 38.000 0.059 0.000 1.343 44 I HN 0.308 nan 8.210 nan 0.000 0.458 45 K N 6.217 126.699 120.400 0.137 0.000 2.383 45 K HA 0.151 4.499 4.320 0.046 0.000 0.286 45 K C -0.467 176.139 176.600 0.009 0.000 1.051 45 K CA -0.017 56.324 56.287 0.089 0.000 0.974 45 K CB 0.344 32.914 32.500 0.117 0.000 0.968 45 K HN 0.317 nan 8.250 nan 0.000 0.475 46 K N 3.108 123.514 120.400 0.011 0.000 2.350 46 K HA 0.043 4.391 4.320 0.046 0.000 0.279 46 K C 1.170 177.730 176.600 -0.067 0.000 1.027 46 K CA -0.052 56.224 56.287 -0.018 0.000 0.969 46 K CB 0.661 33.171 32.500 0.017 0.000 0.954 46 K HN 0.611 nan 8.250 nan 0.000 0.474 47 R N 3.062 123.497 120.500 -0.109 0.000 2.092 47 R HA -0.093 4.274 4.340 0.046 0.000 0.231 47 R C 0.650 176.913 176.300 -0.063 0.000 1.119 47 R CA 1.218 57.242 56.100 -0.127 0.000 0.970 47 R CB -0.138 30.067 30.300 -0.158 0.000 0.864 47 R HN 0.737 nan 8.270 nan 0.000 0.440 48 R N -0.548 119.930 120.500 -0.038 0.000 2.147 48 R HA -0.151 4.217 4.340 0.046 0.000 0.158 48 R C -0.464 175.826 176.300 -0.016 0.000 0.870 48 R CA 2.049 58.139 56.100 -0.018 0.000 1.862 48 R CB -1.875 28.419 30.300 -0.009 0.000 0.805 48 R HN 0.616 nan 8.270 nan 0.000 0.659 49 T N -1.566 112.974 114.554 -0.022 0.000 2.829 49 T HA 0.475 4.852 4.350 0.046 0.000 0.280 49 T C 0.491 175.177 174.700 -0.023 0.000 0.999 49 T CA -1.003 61.087 62.100 -0.017 0.000 0.983 49 T CB 2.513 71.374 68.868 -0.012 0.000 0.968 49 T HN 0.108 nan 8.240 nan 0.000 0.446 50 K N 1.161 121.551 120.400 -0.018 0.000 2.211 50 K HA -0.114 4.233 4.320 0.046 0.000 0.204 50 K C 2.256 178.846 176.600 -0.016 0.000 1.047 50 K CA 1.612 57.889 56.287 -0.017 0.000 0.935 50 K CB -0.141 32.353 32.500 -0.010 0.000 0.728 50 K HN 0.786 nan 8.250 nan 0.000 0.452 51 S N -0.210 115.482 115.700 -0.013 0.000 2.562 51 S HA 0.003 4.500 4.470 0.046 0.000 0.221 51 S C 0.793 175.387 174.600 -0.010 0.000 0.975 51 S CA -0.303 57.892 58.200 -0.008 0.000 0.918 51 S CB 0.231 63.429 63.200 -0.004 0.000 0.772 51 S HN 0.072 nan 8.310 nan 0.000 0.531 52 S N 0.594 116.281 115.700 -0.021 0.000 2.545 52 S HA 0.460 4.958 4.470 0.046 0.000 0.275 52 S C 0.512 175.086 174.600 -0.043 0.000 1.299 52 S CA -0.719 57.466 58.200 -0.025 0.000 1.048 52 S CB 0.913 64.093 63.200 -0.033 0.000 0.938 52 S HN 0.431 nan 8.310 nan 0.000 0.496 53 R N 2.187 122.677 120.500 -0.018 0.000 2.359 53 R HA 0.292 4.660 4.340 0.046 0.000 0.231 53 R C 1.022 177.306 176.300 -0.027 0.000 0.913 53 R CA 0.185 56.281 56.100 -0.007 0.000 1.075 53 R CB 0.161 30.501 30.300 0.067 0.000 1.087 53 R HN 0.550 nan 8.270 nan 0.000 0.515 54 R N -0.254 120.207 120.500 -0.065 0.000 2.555 54 R HA 0.289 4.657 4.340 0.046 0.000 0.272 54 R C 0.029 176.168 176.300 -0.267 0.000 1.089 54 R CA 0.096 56.193 56.100 -0.005 0.000 1.126 54 R CB 0.949 31.284 30.300 0.058 0.000 1.250 54 R HN 0.170 nan 8.270 nan 0.000 0.551 55 G N -0.994 107.304 108.800 -0.835 0.000 2.428 55 G HA2 0.274 4.261 3.960 0.046 0.000 0.304 55 G HA3 0.274 4.261 3.960 0.046 0.000 0.304 55 G C -1.597 172.743 174.900 -0.934 0.000 1.303 55 G CA -0.639 43.943 45.100 -0.863 0.000 0.825 55 G HN -0.066 nan 8.290 nan 0.000 0.484 56 V N 1.126 120.771 119.914 -0.450 0.000 2.547 56 V HA 0.609 4.757 4.120 0.046 0.000 0.299 56 V C 1.000 177.019 176.094 -0.124 0.000 1.040 56 V CA -0.203 61.959 62.300 -0.231 0.000 0.913 56 V CB 1.343 33.137 31.823 -0.048 0.000 0.992 56 V HN 1.231 nan 8.190 nan 0.000 0.449 57 S N 4.263 119.916 115.700 -0.078 0.000 2.573 57 S HA 0.149 4.647 4.470 0.046 0.000 0.277 57 S C 1.088 175.682 174.600 -0.010 0.000 1.346 57 S CA -0.046 58.130 58.200 -0.039 0.000 1.034 57 S CB 0.651 63.841 63.200 -0.017 0.000 0.879 57 S HN 0.732 nan 8.310 nan 0.000 0.528 58 R N 0.924 121.425 120.500 0.001 0.000 2.096 58 R HA -0.120 4.248 4.340 0.046 0.000 0.235 58 R C 2.318 178.634 176.300 0.028 0.000 1.127 58 R CA 1.719 57.835 56.100 0.027 0.000 0.968 58 R CB -0.383 29.930 30.300 0.022 0.000 0.861 58 R HN 0.948 nan 8.270 nan 0.000 0.440 59 E N 0.137 120.343 120.200 0.009 0.000 2.058 59 E HA -0.224 4.154 4.350 0.046 0.000 0.194 59 E C 1.070 177.665 176.600 -0.009 0.000 0.997 59 E CA 1.825 58.226 56.400 0.001 0.000 0.801 59 E CB 0.038 29.739 29.700 0.003 0.000 0.746 59 E HN 0.366 nan 8.360 nan 0.000 0.450 60 D N 0.074 120.472 120.400 -0.004 0.000 2.144 60 D HA -0.106 4.561 4.640 0.046 0.000 0.200 60 D C 2.001 178.295 176.300 -0.010 0.000 0.978 60 D CA 0.723 54.714 54.000 -0.015 0.000 0.833 60 D CB -0.123 40.683 40.800 0.011 0.000 0.961 60 D HN 0.308 nan 8.370 nan 0.000 0.470 61 I N 1.172 121.751 120.570 0.015 0.000 2.163 61 I HA -0.190 4.007 4.170 0.046 0.000 0.240 61 I C 2.306 178.448 176.117 0.042 0.000 1.081 61 I CA 0.915 62.229 61.300 0.023 0.000 1.353 61 I CB -0.185 37.842 38.000 0.045 0.000 1.054 61 I HN -0.087 nan 8.210 nan 0.000 0.407 62 E N 0.768 121.025 120.200 0.095 0.000 2.097 62 E HA -0.284 4.094 4.350 0.046 0.000 0.196 62 E C 2.199 178.820 176.600 0.034 0.000 1.000 62 E CA 1.226 57.703 56.400 0.129 0.000 0.804 62 E CB -0.373 29.377 29.700 0.083 0.000 0.740 62 E HN 0.440 nan 8.360 nan 0.000 0.454 63 R N 1.057 121.539 120.500 -0.030 0.000 2.080 63 R HA -0.188 4.180 4.340 0.046 0.000 0.236 63 R C 2.342 178.595 176.300 -0.079 0.000 1.137 63 R CA 1.890 57.932 56.100 -0.097 0.000 0.943 63 R CB -0.177 30.000 30.300 -0.204 0.000 0.846 63 R HN 0.165 nan 8.270 nan 0.000 0.431 64 E N -0.245 119.921 120.200 -0.056 0.000 2.058 64 E HA -0.187 4.191 4.350 0.046 0.000 0.194 64 E C 1.874 178.450 176.600 -0.039 0.000 0.997 64 E CA 1.868 58.256 56.400 -0.021 0.000 0.801 64 E CB 0.024 29.723 29.700 -0.000 0.000 0.746 64 E HN 0.238 nan 8.360 nan 0.000 0.450 65 V N 0.626 120.509 119.914 -0.052 0.000 2.332 65 V HA -0.264 3.884 4.120 0.046 0.000 0.248 65 V C 2.522 178.591 176.094 -0.042 0.000 1.055 65 V CA 1.944 64.199 62.300 -0.075 0.000 1.038 65 V CB -0.711 31.055 31.823 -0.094 0.000 0.651 65 V HN 0.352 nan 8.190 nan 0.000 0.450 66 S N -0.564 115.127 115.700 -0.015 0.000 2.383 66 S HA -0.120 4.378 4.470 0.046 0.000 0.227 66 S C 1.915 176.488 174.600 -0.045 0.000 1.026 66 S CA 1.517 59.706 58.200 -0.019 0.000 0.981 66 S CB -0.335 62.855 63.200 -0.017 0.000 0.818 66 S HN 0.517 nan 8.310 nan 0.000 0.472 67 I N 0.991 121.526 120.570 -0.057 0.000 2.202 67 I HA -0.139 4.059 4.170 0.046 0.000 0.242 67 I C 2.219 178.248 176.117 -0.148 0.000 1.091 67 I CA 1.053 62.312 61.300 -0.069 0.000 1.368 67 I CB -0.311 37.681 38.000 -0.013 0.000 1.058 67 I HN 0.294 nan 8.210 nan 0.000 0.410 68 L N 0.405 121.513 121.223 -0.191 0.000 2.131 68 L HA -0.217 4.150 4.340 0.046 0.000 0.210 68 L C 2.531 179.312 176.870 -0.148 0.000 1.092 68 L CA 1.366 56.050 54.840 -0.260 0.000 0.759 68 L CB -0.509 41.420 42.059 -0.218 0.000 0.903 68 L HN 0.175 nan 8.230 nan 0.000 0.435 69 K N 0.069 120.413 120.400 -0.094 0.000 2.097 69 K HA -0.193 4.154 4.320 0.046 0.000 0.206 69 K C 1.934 178.513 176.600 -0.035 0.000 1.049 69 K CA 1.515 57.768 56.287 -0.057 0.000 0.933 69 K CB -0.065 32.413 32.500 -0.037 0.000 0.717 69 K HN 0.438 nan 8.250 nan 0.000 0.442 70 E N 0.915 121.095 120.200 -0.033 0.000 2.152 70 E HA -0.071 4.307 4.350 0.046 0.000 0.192 70 E C 0.898 177.533 176.600 0.058 0.000 0.983 70 E CA 0.411 56.812 56.400 0.002 0.000 0.818 70 E CB -0.180 29.514 29.700 -0.011 0.000 0.758 70 E HN 0.404 nan 8.360 nan 0.000 0.467 71 I N -0.357 120.234 120.570 0.036 0.000 2.395 71 I HA 0.197 4.395 4.170 0.046 0.000 0.289 71 I C -0.547 175.614 176.117 0.075 0.000 1.023 71 I CA -0.487 60.908 61.300 0.157 0.000 1.350 71 I CB 0.853 38.924 38.000 0.118 0.000 1.409 71 I HN -0.192 nan 8.210 nan 0.000 0.507 72 Q N 6.497 126.337 119.800 0.066 0.000 2.589 72 Q HA 0.409 4.777 4.340 0.046 0.000 0.245 72 Q C -1.367 174.441 176.000 -0.320 0.000 0.931 72 Q CA -0.292 55.465 55.803 -0.076 0.000 0.730 72 Q CB 1.459 30.197 28.738 0.000 0.000 1.315 72 Q HN 0.833 nan 8.270 nan 0.000 0.469 73 H N 1.858 120.657 119.070 -0.451 0.000 3.085 73 H HA 0.226 4.809 4.556 0.046 0.000 0.356 73 H C -2.279 172.901 175.328 -0.246 0.000 1.178 73 H CA -1.315 54.411 56.048 -0.537 0.000 1.214 73 H CB 2.502 31.624 29.762 -1.068 0.000 1.881 73 H HN 0.020 nan 8.280 nan 0.000 0.538 74 P HA -0.051 nan 4.420 nan 0.000 0.219 74 P C 0.149 177.442 177.300 -0.012 0.000 1.146 74 P CA 1.437 64.399 63.100 -0.229 0.000 0.808 74 P CB 0.260 31.782 31.700 -0.295 0.000 0.779 75 N N -1.647 117.187 118.700 0.223 0.000 2.235 75 N HA 0.128 4.895 4.740 0.046 0.000 0.209 75 N C -0.657 174.979 175.510 0.209 0.000 1.122 75 N CA -0.137 53.051 53.050 0.231 0.000 0.845 75 N CB 0.496 39.141 38.487 0.264 0.000 1.004 75 N HN -0.055 nan 8.380 nan 0.000 0.499 76 V N 1.634 121.665 119.914 0.194 0.000 2.735 76 V HA 0.396 4.544 4.120 0.046 0.000 0.310 76 V C 0.179 176.345 176.094 0.119 0.000 1.061 76 V CA -1.366 61.056 62.300 0.203 0.000 0.913 76 V CB 1.982 33.938 31.823 0.222 0.000 1.005 76 V HN 0.100 nan 8.190 nan 0.000 0.428 77 I N 1.400 122.058 120.570 0.147 0.000 2.836 77 I HA 0.550 4.748 4.170 0.046 0.000 0.285 77 I C 0.531 176.640 176.117 -0.014 0.000 1.174 77 I CA 0.251 61.597 61.300 0.076 0.000 1.405 77 I CB 0.733 38.802 38.000 0.116 0.000 1.385 77 I HN 0.789 nan 8.210 nan 0.000 0.594 78 T N 3.530 118.088 114.554 0.007 0.000 2.940 78 T HA 0.604 4.981 4.350 0.046 0.000 0.288 78 T C -0.555 174.151 174.700 0.011 0.000 1.033 78 T CA -0.919 61.174 62.100 -0.012 0.000 1.033 78 T CB 1.906 70.786 68.868 0.020 0.000 1.079 78 T HN 0.612 nan 8.240 nan 0.000 0.496 79 L N 1.910 123.122 121.223 -0.018 0.000 2.292 79 L HA 0.364 4.731 4.340 0.046 0.000 0.284 79 L C 1.117 178.007 176.870 0.034 0.000 1.065 79 L CA -0.166 54.663 54.840 -0.019 0.000 0.806 79 L CB 0.471 42.485 42.059 -0.075 0.000 1.175 79 L HN 0.940 nan 8.230 nan 0.000 0.431 80 H N 3.610 122.620 119.070 -0.099 0.000 2.379 80 H HA 0.317 4.902 4.556 0.049 0.000 0.308 80 H C -0.388 174.850 175.328 -0.152 0.000 1.047 80 H CA 0.421 56.379 56.048 -0.150 0.000 1.371 80 H CB 0.864 30.400 29.762 -0.377 0.000 1.449 80 H HN 0.696 nan 8.280 nan 0.000 0.564 81 E N 0.138 120.188 120.200 -0.250 0.000 2.430 81 E HA 0.398 4.776 4.350 0.046 0.000 0.279 81 E C -1.599 174.878 176.600 -0.204 0.000 1.003 81 E CA -0.809 55.424 56.400 -0.279 0.000 0.801 81 E CB 3.468 33.021 29.700 -0.246 0.000 1.313 81 E HN -0.051 nan 8.360 nan 0.000 0.459 82 V N 1.677 121.424 119.914 -0.277 0.000 2.638 82 V HA 0.461 4.609 4.120 0.046 0.000 0.306 82 V C -1.420 174.482 176.094 -0.319 0.000 1.052 82 V CA -0.779 61.341 62.300 -0.301 0.000 0.885 82 V CB 0.945 32.465 31.823 -0.506 0.000 0.999 82 V HN 0.559 nan 8.190 nan 0.000 0.424 83 Y N 2.072 122.243 120.300 -0.215 0.000 2.598 83 Y HA 0.736 5.313 4.550 0.046 0.000 0.340 83 Y C 0.228 176.101 175.900 -0.045 0.000 1.038 83 Y CA -0.945 57.105 58.100 -0.085 0.000 1.100 83 Y CB 2.098 40.504 38.460 -0.091 0.000 1.281 83 Y HN 0.784 nan 8.280 nan 0.000 0.488 84 E N 0.722 121.049 120.200 0.212 0.000 2.366 84 E HA 0.554 4.932 4.350 0.046 0.000 0.278 84 E C -1.724 174.971 176.600 0.158 0.000 0.923 84 E CA -1.016 55.490 56.400 0.177 0.000 0.761 84 E CB 2.186 32.036 29.700 0.250 0.000 1.231 84 E HN 0.650 nan 8.360 nan 0.000 0.443 85 N N 1.468 120.247 118.700 0.132 0.000 3.201 85 N HA 0.315 5.083 4.740 0.046 0.000 0.344 85 N C 0.335 175.899 175.510 0.091 0.000 1.465 85 N CA -0.814 52.304 53.050 0.112 0.000 0.731 85 N CB 0.215 38.772 38.487 0.116 0.000 1.677 85 N HN 0.298 nan 8.380 nan 0.000 0.631 86 K N -0.651 119.794 120.400 0.075 0.000 2.103 86 K HA -0.073 4.275 4.320 0.046 0.000 0.207 86 K C 1.413 178.047 176.600 0.057 0.000 1.048 86 K CA 2.285 58.607 56.287 0.057 0.000 0.930 86 K CB -0.797 31.731 32.500 0.047 0.000 0.716 86 K HN 0.887 nan 8.250 nan 0.000 0.444 87 T N -2.545 112.050 114.554 0.068 0.000 3.000 87 T HA 0.103 4.481 4.350 0.046 0.000 0.248 87 T C 0.265 175.012 174.700 0.079 0.000 1.034 87 T CA -0.197 61.941 62.100 0.064 0.000 1.060 87 T CB 0.439 69.344 68.868 0.062 0.000 0.983 87 T HN -0.171 nan 8.240 nan 0.000 0.482 88 D N 0.677 121.139 120.400 0.102 0.000 2.575 88 D HA 0.608 5.276 4.640 0.046 0.000 0.236 88 D C -1.213 175.140 176.300 0.087 0.000 1.075 88 D CA -0.512 53.559 54.000 0.118 0.000 0.860 88 D CB 2.653 43.574 40.800 0.202 0.000 1.475 88 D HN 0.031 nan 8.370 nan 0.000 0.474 89 V N 2.240 122.182 119.914 0.045 0.000 2.427 89 V HA 0.467 4.615 4.120 0.046 0.000 0.286 89 V C 0.062 176.082 176.094 -0.123 0.000 1.034 89 V CA -0.613 61.666 62.300 -0.035 0.000 0.893 89 V CB 1.265 33.040 31.823 -0.079 0.000 0.982 89 V HN 0.363 nan 8.190 nan 0.000 0.452 90 I N 5.805 126.257 120.570 -0.196 0.000 2.382 90 I HA 0.384 4.582 4.170 0.046 0.000 0.285 90 I C -0.430 175.493 176.117 -0.323 0.000 1.007 90 I CA -0.178 60.904 61.300 -0.363 0.000 1.142 90 I CB 1.330 39.023 38.000 -0.512 0.000 1.289 90 I HN 0.302 nan 8.210 nan 0.000 0.453 91 L N 6.526 127.560 121.223 -0.316 0.000 2.257 91 L HA 0.459 4.826 4.340 0.046 0.000 0.290 91 L C -0.319 176.413 176.870 -0.230 0.000 1.044 91 L CA -0.738 53.954 54.840 -0.247 0.000 0.810 91 L CB 0.962 42.911 42.059 -0.184 0.000 1.193 91 L HN 0.422 nan 8.230 nan 0.000 0.425 92 I N 5.544 125.991 120.570 -0.205 0.000 2.322 92 I HA 0.310 4.507 4.170 0.046 0.000 0.292 92 I C 0.231 176.316 176.117 -0.052 0.000 1.060 92 I CA -0.064 61.120 61.300 -0.193 0.000 1.309 92 I CB 0.638 38.468 38.000 -0.284 0.000 1.415 92 I HN 0.458 nan 8.210 nan 0.000 0.492 93 L N 4.527 125.766 121.223 0.027 0.000 2.334 93 L HA 0.429 4.796 4.340 0.046 0.000 0.272 93 L C 0.785 177.798 176.870 0.237 0.000 1.020 93 L CA -0.936 53.962 54.840 0.097 0.000 0.812 93 L CB 1.542 43.637 42.059 0.061 0.000 1.264 93 L HN 0.539 nan 8.230 nan 0.000 0.439 94 E N 1.734 122.060 120.200 0.209 0.000 2.652 94 E HA -0.048 4.330 4.350 0.046 0.000 0.255 94 E C -0.789 175.868 176.600 0.094 0.000 0.952 94 E CA -0.458 56.042 56.400 0.168 0.000 0.947 94 E CB 0.731 30.486 29.700 0.091 0.000 0.912 94 E HN 0.309 nan 8.360 nan 0.000 0.489 95 L N 6.309 127.545 121.223 0.020 0.000 2.360 95 L HA 0.155 4.522 4.340 0.046 0.000 0.276 95 L C -0.713 176.154 176.870 -0.005 0.000 1.121 95 L CA -0.190 54.651 54.840 0.002 0.000 0.845 95 L CB 1.142 43.169 42.059 -0.053 0.000 1.143 95 L HN 0.357 nan 8.230 nan 0.000 0.452 96 V N 3.543 123.469 119.914 0.019 0.000 2.334 96 V HA 0.810 4.957 4.120 0.046 0.000 0.281 96 V C 0.500 176.600 176.094 0.009 0.000 1.016 96 V CA 0.246 62.554 62.300 0.013 0.000 0.832 96 V CB 0.632 32.474 31.823 0.032 0.000 0.999 96 V HN 0.939 nan 8.190 nan 0.000 0.439 97 A N 3.712 126.528 122.820 -0.006 0.000 2.303 97 A HA 0.535 4.882 4.320 0.046 0.000 0.217 97 A C 1.730 179.312 177.584 -0.004 0.000 1.205 97 A CA 0.621 52.655 52.037 -0.004 0.000 0.875 97 A CB 0.070 19.062 19.000 -0.013 0.000 0.910 97 A HN 1.286 nan 8.150 nan 0.000 0.501 98 G N -0.520 108.269 108.800 -0.017 0.000 3.233 98 G HA2 0.459 4.447 3.960 0.046 0.000 0.227 98 G HA3 0.459 4.447 3.960 0.046 0.000 0.227 98 G C 0.925 175.824 174.900 -0.002 0.000 1.175 98 G CA 0.571 45.652 45.100 -0.031 0.000 0.781 98 G HN 1.418 nan 8.290 nan 0.000 0.542 99 G N 0.226 109.037 108.800 0.020 0.000 2.698 99 G HA2 -0.224 3.764 3.960 0.046 0.000 0.233 99 G HA3 -0.224 3.764 3.960 0.046 0.000 0.233 99 G C -0.274 174.655 174.900 0.047 0.000 1.352 99 G CA -0.409 44.717 45.100 0.043 0.000 0.879 99 G HN 0.483 nan 8.290 nan 0.000 0.567 100 E N -0.196 120.045 120.200 0.069 0.000 2.331 100 E HA 0.367 4.745 4.350 0.046 0.000 0.272 100 E C 1.487 178.168 176.600 0.136 0.000 1.036 100 E CA -0.377 56.066 56.400 0.071 0.000 0.864 100 E CB 1.468 31.204 29.700 0.060 0.000 1.035 100 E HN 0.565 nan 8.360 nan 0.000 0.408 101 L N 3.450 124.748 121.223 0.125 0.000 1.997 101 L HA -0.248 4.120 4.340 0.046 0.000 0.216 101 L C 1.593 178.708 176.870 0.408 0.000 1.074 101 L CA 1.929 56.889 54.840 0.200 0.000 0.763 101 L CB -0.392 41.777 42.059 0.183 0.000 0.890 101 L HN 0.601 nan 8.230 nan 0.000 0.434 102 F N 0.343 120.403 119.950 0.184 0.000 2.171 102 F HA -0.194 4.358 4.527 0.041 0.000 0.300 102 F C 2.441 178.395 175.800 0.257 0.000 1.090 102 F CA 1.334 59.536 58.000 0.336 0.000 1.293 102 F CB -1.218 37.967 39.000 0.309 0.000 1.013 102 F HN 0.250 nan 8.300 nan 0.000 0.486 103 D N -0.766 119.843 120.400 0.349 0.000 2.144 103 D HA -0.202 4.465 4.640 0.046 0.000 0.199 103 D C 2.172 178.602 176.300 0.217 0.000 0.984 103 D CA 0.922 55.053 54.000 0.218 0.000 0.834 103 D CB -0.640 40.258 40.800 0.162 0.000 0.955 103 D HN 0.265 nan 8.370 nan 0.000 0.465 104 F N 1.238 121.242 119.950 0.090 0.000 2.163 104 F HA -0.027 4.512 4.527 0.020 0.000 0.297 104 F C 2.074 177.882 175.800 0.014 0.000 1.094 104 F CA 0.901 58.919 58.000 0.031 0.000 1.290 104 F CB -0.259 38.730 39.000 -0.018 0.000 1.017 104 F HN -0.147 nan 8.300 nan 0.000 0.483 105 L N 0.068 121.286 121.223 -0.009 0.000 2.093 105 L HA -0.145 4.222 4.340 0.046 0.000 0.208 105 L C 2.676 179.543 176.870 -0.004 0.000 1.085 105 L CA 1.095 55.837 54.840 -0.163 0.000 0.755 105 L CB -1.232 40.712 42.059 -0.191 0.000 0.904 105 L HN 0.240 nan 8.230 nan 0.000 0.435 106 A N -0.282 122.696 122.820 0.263 0.000 2.172 106 A HA -0.152 4.196 4.320 0.046 0.000 0.216 106 A C 1.958 179.571 177.584 0.049 0.000 1.154 106 A CA 1.074 53.259 52.037 0.248 0.000 0.701 106 A CB -0.336 18.739 19.000 0.126 0.000 0.789 106 A HN 0.447 nan 8.150 nan 0.000 0.465 107 E N -0.092 120.073 120.200 -0.058 0.000 2.478 107 E HA 0.020 4.398 4.350 0.046 0.000 0.194 107 E C 0.137 176.652 176.600 -0.142 0.000 1.045 107 E CA 0.094 56.434 56.400 -0.099 0.000 0.868 107 E CB 0.179 29.805 29.700 -0.123 0.000 0.885 107 E HN 0.541 nan 8.360 nan 0.000 0.505 108 K N 0.387 120.683 120.400 -0.173 0.000 2.107 108 K HA 0.137 4.485 4.320 0.046 0.000 0.251 108 K C 0.528 177.077 176.600 -0.085 0.000 1.012 108 K CA -0.202 55.989 56.287 -0.160 0.000 0.920 108 K CB 0.828 33.210 32.500 -0.196 0.000 1.033 108 K HN -0.124 nan 8.250 nan 0.000 0.478 109 E N 0.165 120.324 120.200 -0.068 0.000 2.112 109 E HA -0.070 4.307 4.350 0.046 0.000 0.190 109 E C 0.102 176.675 176.600 -0.045 0.000 0.979 109 E CA 0.648 57.022 56.400 -0.045 0.000 0.814 109 E CB 0.367 30.045 29.700 -0.036 0.000 0.762 109 E HN 0.594 nan 8.360 nan 0.000 0.460 110 S N -1.006 114.660 115.700 -0.058 0.000 2.625 110 S HA 0.657 5.154 4.470 0.046 0.000 0.271 110 S C -1.546 173.006 174.600 -0.080 0.000 1.161 110 S CA -1.096 57.066 58.200 -0.063 0.000 0.820 110 S CB 1.665 64.837 63.200 -0.047 0.000 1.137 110 S HN 0.021 nan 8.310 nan 0.000 0.470 111 L N 1.761 122.931 121.223 -0.089 0.000 2.639 111 L HA 0.552 4.919 4.340 0.046 0.000 0.264 111 L C -0.016 176.811 176.870 -0.073 0.000 0.948 111 L CA 0.159 54.946 54.840 -0.089 0.000 0.912 111 L CB 1.824 43.786 42.059 -0.162 0.000 1.294 111 L HN 1.165 nan 8.230 nan 0.000 0.412 112 T N -0.354 114.174 114.554 -0.043 0.000 2.788 112 T HA 0.280 4.658 4.350 0.046 0.000 0.287 112 T C 0.905 175.595 174.700 -0.016 0.000 1.007 112 T CA -0.167 61.917 62.100 -0.028 0.000 1.005 112 T CB 0.870 69.723 68.868 -0.024 0.000 1.012 112 T HN 0.698 nan 8.240 nan 0.000 0.530 113 E N 0.031 120.249 120.200 0.029 0.000 2.110 113 E HA -0.184 4.193 4.350 0.046 0.000 0.193 113 E C 2.066 178.621 176.600 -0.075 0.000 0.988 113 E CA 1.224 57.681 56.400 0.094 0.000 0.804 113 E CB -0.051 29.832 29.700 0.305 0.000 0.745 113 E HN 0.891 nan 8.360 nan 0.000 0.458 114 E N 1.197 121.344 120.200 -0.088 0.000 2.058 114 E HA -0.261 4.117 4.350 0.046 0.000 0.194 114 E C 1.764 178.271 176.600 -0.155 0.000 0.997 114 E CA 1.389 57.694 56.400 -0.157 0.000 0.801 114 E CB 0.090 29.727 29.700 -0.105 0.000 0.746 114 E HN 0.246 nan 8.360 nan 0.000 0.450 115 E N 0.077 120.226 120.200 -0.085 0.000 2.077 115 E HA -0.173 4.205 4.350 0.046 0.000 0.193 115 E C 1.996 178.610 176.600 0.023 0.000 0.989 115 E CA 1.002 57.377 56.400 -0.041 0.000 0.800 115 E CB -0.151 29.558 29.700 0.015 0.000 0.746 115 E HN 0.380 nan 8.360 nan 0.000 0.452 116 A N 1.023 123.846 122.820 0.005 0.000 1.902 116 A HA -0.216 4.131 4.320 0.046 0.000 0.217 116 A C 2.451 180.007 177.584 -0.047 0.000 1.181 116 A CA 2.168 54.229 52.037 0.041 0.000 0.623 116 A CB -1.166 17.835 19.000 0.002 0.000 0.818 116 A HN 0.420 nan 8.150 nan 0.000 0.443 117 T N -2.202 112.185 114.554 -0.279 0.000 2.915 117 T HA -0.096 4.281 4.350 0.046 0.000 0.269 117 T C 1.531 176.060 174.700 -0.286 0.000 1.071 117 T CA 1.406 63.223 62.100 -0.472 0.000 1.132 117 T CB -0.350 68.032 68.868 -0.810 0.000 0.878 117 T HN 0.618 nan 8.240 nan 0.000 0.479 118 E N 0.441 120.492 120.200 -0.249 0.000 2.085 118 E HA -0.048 4.330 4.350 0.046 0.000 0.194 118 E C 1.671 178.089 176.600 -0.303 0.000 0.994 118 E CA 1.280 57.501 56.400 -0.298 0.000 0.801 118 E CB -0.312 29.159 29.700 -0.382 0.000 0.743 118 E HN 0.562 nan 8.360 nan 0.000 0.453 119 F N 0.611 120.532 119.950 -0.049 0.000 2.128 119 F HA -0.121 4.422 4.527 0.026 0.000 0.295 119 F C 2.242 178.047 175.800 0.008 0.000 1.100 119 F CA 0.766 58.770 58.000 0.006 0.000 1.260 119 F CB -0.459 38.574 39.000 0.054 0.000 1.009 119 F HN 0.027 nan 8.300 nan 0.000 0.476 120 L N 0.282 121.597 121.223 0.155 0.000 2.042 120 L HA -0.273 4.094 4.340 0.046 0.000 0.210 120 L C 2.297 179.194 176.870 0.045 0.000 1.076 120 L CA 1.741 56.641 54.840 0.100 0.000 0.749 120 L CB -0.439 41.630 42.059 0.016 0.000 0.893 120 L HN 0.169 nan 8.230 nan 0.000 0.432 121 K N -0.600 119.776 120.400 -0.040 0.000 2.113 121 K HA -0.247 4.100 4.320 0.046 0.000 0.208 121 K C 2.057 178.667 176.600 0.017 0.000 1.047 121 K CA 1.699 57.960 56.287 -0.042 0.000 0.928 121 K CB -0.066 32.373 32.500 -0.102 0.000 0.716 121 K HN 0.520 nan 8.250 nan 0.000 0.446 122 Q N 0.277 120.099 119.800 0.037 0.000 2.119 122 Q HA -0.108 4.260 4.340 0.046 0.000 0.201 122 Q C 2.163 178.224 176.000 0.103 0.000 0.972 122 Q CA 1.137 56.985 55.803 0.076 0.000 0.847 122 Q CB -0.102 28.686 28.738 0.083 0.000 0.903 122 Q HN 0.354 nan 8.270 nan 0.000 0.433 123 I N 0.893 121.524 120.570 0.102 0.000 2.127 123 I HA -0.322 3.875 4.170 0.046 0.000 0.241 123 I C 2.254 178.413 176.117 0.071 0.000 1.075 123 I CA 1.239 62.590 61.300 0.084 0.000 1.334 123 I CB -0.382 37.675 38.000 0.094 0.000 1.040 123 I HN 0.203 nan 8.210 nan 0.000 0.405 124 L N 0.452 121.725 121.223 0.084 0.000 2.042 124 L HA -0.244 4.124 4.340 0.046 0.000 0.210 124 L C 2.348 179.270 176.870 0.086 0.000 1.076 124 L CA 1.335 56.224 54.840 0.081 0.000 0.749 124 L CB -0.933 41.179 42.059 0.088 0.000 0.893 124 L HN 0.364 nan 8.230 nan 0.000 0.432 125 N N 0.568 119.329 118.700 0.102 0.000 2.120 125 N HA -0.130 4.637 4.740 0.046 0.000 0.188 125 N C 1.894 177.447 175.510 0.073 0.000 1.024 125 N CA 1.587 54.737 53.050 0.168 0.000 0.852 125 N CB -0.682 37.936 38.487 0.219 0.000 1.003 125 N HN 0.357 nan 8.380 nan 0.000 0.424 126 G N 0.794 109.616 108.800 0.037 0.000 2.418 126 G HA2 -0.176 3.812 3.960 0.046 0.000 0.217 126 G HA3 -0.176 3.812 3.960 0.046 0.000 0.217 126 G C 1.678 176.564 174.900 -0.024 0.000 1.158 126 G CA 0.807 45.865 45.100 -0.071 0.000 0.771 126 G HN 0.216 nan 8.290 nan 0.000 0.545 127 V N -0.253 119.647 119.914 -0.024 0.000 2.453 127 V HA -0.130 4.018 4.120 0.046 0.000 0.247 127 V C 2.251 178.234 176.094 -0.183 0.000 1.048 127 V CA 1.417 63.624 62.300 -0.156 0.000 1.049 127 V CB -0.653 31.028 31.823 -0.237 0.000 0.672 127 V HN 0.453 nan 8.190 nan 0.000 0.457 128 Y N 0.405 120.616 120.300 -0.148 0.000 2.128 128 Y HA -0.332 4.245 4.550 0.045 0.000 0.284 128 Y C 2.463 178.353 175.900 -0.017 0.000 1.154 128 Y CA 1.835 59.901 58.100 -0.056 0.000 1.149 128 Y CB -0.759 37.706 38.460 0.009 0.000 0.976 128 Y HN 0.388 nan 8.280 nan 0.000 0.505 129 Y N 0.132 120.299 120.300 -0.223 0.000 2.097 129 Y HA -0.293 4.286 4.550 0.049 0.000 0.282 129 Y C 2.230 178.038 175.900 -0.153 0.000 1.152 129 Y CA 2.296 60.218 58.100 -0.296 0.000 1.136 129 Y CB -0.769 37.375 38.460 -0.528 0.000 0.975 129 Y HN 0.147 nan 8.280 nan 0.000 0.498 130 L N -0.657 120.513 121.223 -0.089 0.000 2.012 130 L HA -0.312 4.056 4.340 0.046 0.000 0.210 130 L C 2.511 179.385 176.870 0.007 0.000 1.073 130 L CA 2.021 56.839 54.840 -0.036 0.000 0.748 130 L CB -0.945 41.229 42.059 0.193 0.000 0.891 130 L HN 0.393 nan 8.230 nan 0.000 0.431 131 H N -1.241 117.771 119.070 -0.098 0.000 2.456 131 H HA -0.101 4.483 4.556 0.047 0.000 0.296 131 H C 2.461 177.704 175.328 -0.141 0.000 1.079 131 H CA 0.812 56.813 56.048 -0.078 0.000 1.322 131 H CB 0.202 29.965 29.762 0.002 0.000 1.388 131 H HN 0.300 nan 8.280 nan 0.000 0.538 132 S N 0.556 116.173 115.700 -0.137 0.000 2.423 132 S HA -0.052 4.446 4.470 0.046 0.000 0.231 132 S C 1.731 176.205 174.600 -0.210 0.000 1.014 132 S CA 0.690 58.750 58.200 -0.233 0.000 0.965 132 S CB 0.042 62.994 63.200 -0.413 0.000 0.785 132 S HN 0.311 nan 8.310 nan 0.000 0.495 133 L N 1.135 122.206 121.223 -0.252 0.000 2.653 133 L HA 0.222 4.590 4.340 0.046 0.000 0.231 133 L C 0.152 176.957 176.870 -0.107 0.000 1.153 133 L CA -0.060 54.658 54.840 -0.203 0.000 0.933 133 L CB -0.127 41.751 42.059 -0.301 0.000 1.175 133 L HN 0.098 nan 8.230 nan 0.000 0.473 134 Q N 0.078 119.833 119.800 -0.075 0.000 2.494 134 Q HA -0.170 4.198 4.340 0.046 0.000 0.272 134 Q C -0.307 175.667 176.000 -0.044 0.000 1.145 134 Q CA 1.036 56.809 55.803 -0.050 0.000 0.943 134 Q CB -2.000 26.725 28.738 -0.022 0.000 1.338 134 Q HN 0.508 nan 8.270 nan 0.000 0.492 135 I N 0.488 121.044 120.570 -0.024 0.000 2.330 135 I HA 0.494 4.691 4.170 0.046 0.000 0.289 135 I C 0.585 176.711 176.117 0.015 0.000 1.001 135 I CA -0.515 60.794 61.300 0.015 0.000 1.193 135 I CB 1.648 39.693 38.000 0.074 0.000 1.345 135 I HN 0.145 nan 8.210 nan 0.000 0.461 136 A N 5.331 128.063 122.820 -0.146 0.000 2.289 136 A HA 0.227 4.575 4.320 0.046 0.000 0.298 136 A C 0.874 178.291 177.584 -0.278 0.000 1.208 136 A CA -0.346 51.445 52.037 -0.410 0.000 0.845 136 A CB 0.198 18.487 19.000 -1.185 0.000 1.125 136 A HN 0.874 nan 8.150 nan 0.000 0.517 137 H N 2.538 121.502 119.070 -0.177 0.000 2.333 137 H HA -0.124 4.460 4.556 0.046 0.000 0.302 137 H C 0.132 175.479 175.328 0.031 0.000 1.075 137 H CA 2.261 58.235 56.048 -0.123 0.000 1.348 137 H CB -0.060 29.604 29.762 -0.163 0.000 1.393 137 H HN 0.825 nan 8.280 nan 0.000 0.509 138 F N -0.382 119.750 119.950 0.304 0.000 2.825 138 F HA -0.225 4.329 4.527 0.046 0.000 0.358 138 F C 0.412 176.433 175.800 0.368 0.000 0.639 138 F CA 1.335 59.537 58.000 0.336 0.000 1.153 138 F CB -1.641 37.504 39.000 0.241 0.000 1.610 138 F HN 0.328 nan 8.300 nan 0.000 0.305 139 D N 0.493 121.250 120.400 0.594 0.000 2.865 139 D HA 0.301 4.968 4.640 0.046 0.000 0.347 139 D C -0.184 176.298 176.300 0.304 0.000 1.498 139 D CA -0.013 54.239 54.000 0.420 0.000 0.787 139 D CB 0.024 40.977 40.800 0.254 0.000 1.190 139 D HN 0.114 nan 8.370 nan 0.000 0.445 140 L N 2.027 123.361 121.223 0.184 0.000 2.433 140 L HA 0.266 4.634 4.340 0.046 0.000 0.275 140 L C 0.549 177.357 176.870 -0.105 0.000 1.128 140 L CA 0.470 55.247 54.840 -0.105 0.000 0.875 140 L CB 0.160 42.164 42.059 -0.091 0.000 1.171 140 L HN 0.086 nan 8.230 nan 0.000 0.463 141 K N 2.406 122.637 120.400 -0.282 0.000 2.607 141 K HA 0.428 4.775 4.320 0.046 0.000 0.287 141 K C -2.825 173.456 176.600 -0.533 0.000 0.996 141 K CA -1.539 54.373 56.287 -0.626 0.000 0.876 141 K CB 1.337 33.240 32.500 -0.996 0.000 1.496 141 K HN -0.138 nan 8.250 nan 0.000 0.415 142 P HA -0.262 nan 4.420 nan 0.000 0.216 142 P C 0.872 177.935 177.300 -0.394 0.000 1.150 142 P CA 1.745 64.449 63.100 -0.659 0.000 0.837 142 P CB 0.065 31.269 31.700 -0.827 0.000 0.786 143 E N -1.008 119.027 120.200 -0.275 0.000 2.338 143 E HA -0.143 4.235 4.350 0.046 0.000 0.197 143 E C 1.019 177.558 176.600 -0.101 0.000 1.007 143 E CA 0.867 57.185 56.400 -0.137 0.000 0.849 143 E CB -0.734 28.920 29.700 -0.078 0.000 0.774 143 E HN 0.158 nan 8.360 nan 0.000 0.506 144 N N 0.599 119.217 118.700 -0.136 0.000 2.270 144 N HA 0.112 4.879 4.740 0.046 0.000 0.198 144 N C -0.554 174.902 175.510 -0.090 0.000 1.117 144 N CA 0.180 53.184 53.050 -0.078 0.000 0.845 144 N CB 0.573 39.026 38.487 -0.058 0.000 0.980 144 N HN 0.210 nan 8.380 nan 0.000 0.486 145 I N 1.608 122.106 120.570 -0.120 0.000 2.330 145 I HA 0.334 4.532 4.170 0.046 0.000 0.286 145 I C 0.306 176.407 176.117 -0.027 0.000 1.025 145 I CA 0.024 61.278 61.300 -0.077 0.000 1.197 145 I CB 0.222 38.158 38.000 -0.107 0.000 1.358 145 I HN -0.186 nan 8.210 nan 0.000 0.467 146 M N 5.636 125.243 119.600 0.012 0.000 2.852 146 M HA 0.624 5.131 4.480 0.046 0.000 0.301 146 M C -0.761 175.552 176.300 0.023 0.000 1.229 146 M CA -0.917 54.396 55.300 0.022 0.000 0.832 146 M CB 2.784 35.401 32.600 0.028 0.000 1.726 146 M HN 0.227 nan 8.290 nan 0.000 0.497 147 L N 1.114 122.336 121.223 -0.002 0.000 2.365 147 L HA 0.288 4.656 4.340 0.046 0.000 0.273 147 L C 0.550 177.400 176.870 -0.035 0.000 1.000 147 L CA -0.577 54.241 54.840 -0.037 0.000 0.819 147 L CB 1.960 43.937 42.059 -0.138 0.000 1.284 147 L HN 0.644 nan 8.230 nan 0.000 0.418 148 L N 1.422 122.627 121.223 -0.029 0.000 2.017 148 L HA 0.025 4.393 4.340 0.046 0.000 0.208 148 L C 0.299 177.141 176.870 -0.047 0.000 1.073 148 L CA 2.017 56.840 54.840 -0.030 0.000 0.745 148 L CB -0.084 41.959 42.059 -0.027 0.000 0.894 148 L HN 0.698 nan 8.230 nan 0.000 0.432 149 D N -1.851 118.506 120.400 -0.072 0.000 2.764 149 D HA 0.146 4.813 4.640 0.046 0.000 0.227 149 D C 0.563 176.782 176.300 -0.135 0.000 1.347 149 D CA -0.352 53.602 54.000 -0.076 0.000 0.953 149 D CB 1.048 41.815 40.800 -0.055 0.000 1.476 149 D HN 0.297 nan 8.370 nan 0.000 0.585 150 R N 2.538 122.944 120.500 -0.157 0.000 2.276 150 R HA 0.121 4.489 4.340 0.046 0.000 0.203 150 R C -0.378 175.843 176.300 -0.131 0.000 1.017 150 R CA 0.292 56.207 56.100 -0.308 0.000 1.010 150 R CB 0.003 30.177 30.300 -0.211 0.000 0.900 150 R HN 0.073 nan 8.270 nan 0.000 0.469 151 N N 1.895 120.575 118.700 -0.034 0.000 2.671 151 N HA 0.110 4.878 4.740 0.046 0.000 0.303 151 N C -0.540 174.983 175.510 0.020 0.000 1.351 151 N CA 0.005 53.075 53.050 0.034 0.000 0.991 151 N CB 1.531 40.041 38.487 0.038 0.000 1.307 151 N HN 0.165 nan 8.380 nan 0.000 0.512 152 V N -2.981 116.937 119.914 0.008 0.000 3.074 152 V HA 0.586 4.733 4.120 0.046 0.000 0.314 152 V C -1.909 174.212 176.094 0.045 0.000 1.117 152 V CA -1.765 60.542 62.300 0.012 0.000 1.014 152 V CB 1.880 33.694 31.823 -0.015 0.000 1.057 152 V HN -0.196 nan 8.190 nan 0.000 0.438 153 P HA 0.019 nan 4.420 nan 0.000 0.217 153 P C 0.030 177.363 177.300 0.056 0.000 1.150 153 P CA 1.315 64.448 63.100 0.054 0.000 0.832 153 P CB 0.133 31.847 31.700 0.023 0.000 0.787 154 K N -0.220 120.189 120.400 0.015 0.000 2.540 154 K HA 0.356 4.703 4.320 0.046 0.000 0.218 154 K C -2.685 173.909 176.600 -0.011 0.000 1.017 154 K CA -1.817 54.459 56.287 -0.017 0.000 1.029 154 K CB 1.014 33.474 32.500 -0.067 0.000 1.348 154 K HN 0.040 nan 8.250 nan 0.000 0.508 155 P HA 0.094 nan 4.420 nan 0.000 0.268 155 P C -0.243 177.085 177.300 0.047 0.000 1.205 155 P CA -0.123 62.969 63.100 -0.013 0.000 0.771 155 P CB 0.672 32.263 31.700 -0.181 0.000 0.858 156 R N 3.646 124.148 120.500 0.003 0.000 2.265 156 R HA 0.302 4.670 4.340 0.046 0.000 0.319 156 R C -0.075 176.256 176.300 0.050 0.000 1.006 156 R CA -0.730 55.384 56.100 0.023 0.000 0.880 156 R CB 0.434 30.730 30.300 -0.007 0.000 1.077 156 R HN 0.429 nan 8.270 nan 0.000 0.454 157 I N 4.590 125.218 120.570 0.098 0.000 2.588 157 I HA 0.086 4.283 4.170 0.046 0.000 0.283 157 I C 0.219 176.385 176.117 0.082 0.000 1.119 157 I CA 0.364 61.727 61.300 0.105 0.000 1.419 157 I CB 0.851 38.939 38.000 0.146 0.000 1.394 157 I HN 0.411 nan 8.210 nan 0.000 0.562 158 K N 7.338 127.782 120.400 0.073 0.000 2.463 158 K HA 0.517 4.864 4.320 0.046 0.000 0.255 158 K C -0.607 176.053 176.600 0.099 0.000 0.942 158 K CA -0.713 55.628 56.287 0.090 0.000 0.814 158 K CB 2.395 34.940 32.500 0.074 0.000 1.122 158 K HN 0.435 nan 8.250 nan 0.000 0.425 159 I N 5.175 125.824 120.570 0.131 0.000 2.496 159 I HA 0.183 4.380 4.170 0.046 0.000 0.285 159 I C 0.893 177.166 176.117 0.259 0.000 1.080 159 I CA -0.286 61.082 61.300 0.114 0.000 1.404 159 I CB 0.327 38.373 38.000 0.077 0.000 1.403 159 I HN 0.521 nan 8.210 nan 0.000 0.539 160 I N 1.919 122.607 120.570 0.197 0.000 3.436 160 I HA 0.647 4.844 4.170 0.046 0.000 0.296 160 I C -0.520 175.752 176.117 0.258 0.000 1.143 160 I CA -0.821 60.655 61.300 0.293 0.000 1.009 160 I CB 1.499 39.604 38.000 0.175 0.000 1.301 160 I HN 0.505 nan 8.210 nan 0.000 0.503 161 D N 0.664 121.224 120.400 0.266 0.000 3.515 161 D HA -0.211 4.457 4.640 0.046 0.000 0.247 161 D C -0.787 175.444 176.300 -0.115 0.000 1.084 161 D CA 0.583 54.659 54.000 0.127 0.000 1.030 161 D CB -0.923 39.929 40.800 0.087 0.000 0.946 161 D HN 0.564 nan 8.370 nan 0.000 0.420 162 F N 0.358 120.277 119.950 -0.050 0.000 2.660 162 F HA 0.369 4.922 4.527 0.044 0.000 0.297 162 F C 2.270 177.994 175.800 -0.126 0.000 1.132 162 F CA 0.266 58.169 58.000 -0.162 0.000 1.372 162 F CB 0.505 39.458 39.000 -0.080 0.000 1.003 162 F HN 0.367 nan 8.300 nan 0.000 0.524 163 G N -0.145 108.655 108.800 0.000 0.000 2.470 163 G HA2 -0.149 3.839 3.960 0.046 0.000 0.220 163 G HA3 -0.149 3.839 3.960 0.046 0.000 0.220 163 G C 1.378 176.269 174.900 -0.015 0.000 1.121 163 G CA 0.631 45.741 45.100 0.016 0.000 0.766 163 G HN 0.422 nan 8.290 nan 0.000 0.553 164 L N 0.121 121.307 121.223 -0.061 0.000 2.766 164 L HA 0.420 4.787 4.340 0.046 0.000 0.242 164 L C 1.359 178.288 176.870 0.100 0.000 1.136 164 L CA -0.496 54.317 54.840 -0.044 0.000 0.933 164 L CB 0.438 42.449 42.059 -0.081 0.000 1.241 164 L HN 0.159 nan 8.230 nan 0.000 0.522 165 A N -0.230 122.589 122.820 -0.001 0.000 2.407 165 A HA 0.377 4.724 4.320 0.046 0.000 0.248 165 A C -0.508 177.122 177.584 0.077 0.000 1.082 165 A CA 0.328 52.406 52.037 0.069 0.000 0.785 165 A CB 0.073 19.121 19.000 0.080 0.000 1.020 165 A HN 0.283 nan 8.150 nan 0.000 0.489 166 H N 0.664 119.769 119.070 0.059 0.000 2.806 166 H HA 0.276 4.860 4.556 0.046 0.000 0.367 166 H C -0.871 174.430 175.328 -0.044 0.000 1.136 166 H CA -0.872 55.156 56.048 -0.033 0.000 1.178 166 H CB 1.875 31.576 29.762 -0.102 0.000 1.718 166 H HN 0.690 nan 8.280 nan 0.000 0.540 167 K N 2.610 123.022 120.400 0.021 0.000 2.339 167 K HA 0.134 4.482 4.320 0.046 0.000 0.286 167 K C -0.227 176.396 176.600 0.037 0.000 1.050 167 K CA -0.445 55.849 56.287 0.012 0.000 0.956 167 K CB 0.222 32.714 32.500 -0.014 0.000 0.990 167 K HN 0.332 nan 8.250 nan 0.000 0.475 168 I N 4.869 125.460 120.570 0.035 0.000 2.421 168 I HA 0.047 4.245 4.170 0.046 0.000 0.291 168 I C -0.192 175.965 176.117 0.066 0.000 1.089 168 I CA 0.025 61.362 61.300 0.062 0.000 1.354 168 I CB 0.307 38.331 38.000 0.040 0.000 1.413 168 I HN 0.560 nan 8.210 nan 0.000 0.513 169 D N 6.673 127.115 120.400 0.070 0.000 2.280 169 D HA 0.164 4.831 4.640 0.046 0.000 0.236 169 D C -0.108 176.262 176.300 0.117 0.000 1.082 169 D CA -0.392 53.661 54.000 0.088 0.000 0.834 169 D CB 1.535 42.372 40.800 0.062 0.000 1.100 169 D HN 0.211 nan 8.370 nan 0.000 0.486 170 F N 1.174 121.131 119.950 0.012 0.000 2.572 170 F HA 0.267 4.821 4.527 0.046 0.000 0.370 170 F C 1.642 177.451 175.800 0.015 0.000 1.103 170 F CA 1.461 59.469 58.000 0.013 0.000 1.286 170 F CB 0.629 39.633 39.000 0.006 0.000 1.105 170 F HN 0.616 nan 8.300 nan 0.000 0.583 171 G N 3.353 112.011 108.800 -0.237 0.000 2.213 171 G HA2 -0.292 3.695 3.960 0.046 0.000 0.236 171 G HA3 -0.292 3.695 3.960 0.046 0.000 0.236 171 G C -0.456 174.414 174.900 -0.050 0.000 0.991 171 G CA 0.071 45.132 45.100 -0.065 0.000 0.629 171 G HN 0.768 nan 8.290 nan 0.000 0.517 172 N N 0.484 119.160 118.700 -0.041 0.000 2.533 172 N HA 0.433 5.201 4.740 0.046 0.000 0.289 172 N C -0.733 174.785 175.510 0.013 0.000 1.103 172 N CA -0.573 52.474 53.050 -0.005 0.000 0.877 172 N CB 1.925 40.431 38.487 0.031 0.000 1.419 172 N HN 0.404 nan 8.380 nan 0.000 0.517 173 E N 2.215 122.410 120.200 -0.008 0.000 2.452 173 E HA -0.019 4.359 4.350 0.046 0.000 0.261 173 E C -1.156 175.502 176.600 0.097 0.000 0.987 173 E CA 0.197 56.597 56.400 0.000 0.000 0.926 173 E CB 0.525 30.190 29.700 -0.058 0.000 0.934 173 E HN 0.318 nan 8.360 nan 0.000 0.452 174 F N 4.578 124.478 119.950 -0.083 0.000 2.449 174 F HA 0.444 4.999 4.527 0.046 0.000 0.342 174 F C -1.016 174.686 175.800 -0.164 0.000 1.127 174 F CA -0.828 57.112 58.000 -0.101 0.000 0.975 174 F CB 0.991 39.943 39.000 -0.079 0.000 1.146 174 F HN 0.281 nan 8.300 nan 0.000 0.444 175 K N 4.706 124.672 120.400 -0.723 0.000 2.443 175 K HA 0.490 4.837 4.320 0.046 0.000 0.252 175 K C -1.549 174.613 176.600 -0.731 0.000 0.933 175 K CA -1.141 54.638 56.287 -0.847 0.000 0.792 175 K CB 2.349 34.246 32.500 -1.005 0.000 1.185 175 K HN 0.613 nan 8.250 nan 0.000 0.425 176 N N 1.771 120.153 118.700 -0.529 0.000 2.935 176 N HA 0.387 5.154 4.740 0.046 0.000 0.248 176 N C -1.851 173.619 175.510 -0.066 0.000 1.276 176 N CA -0.590 52.417 53.050 -0.072 0.000 0.906 176 N CB 1.289 39.720 38.487 -0.094 0.000 1.564 176 N HN 0.482 nan 8.380 nan 0.000 0.500 177 I N 2.931 123.502 120.570 0.002 0.000 2.339 177 I HA 0.582 4.779 4.170 0.046 0.000 0.290 177 I C -0.646 175.440 176.117 -0.052 0.000 0.994 177 I CA -0.659 60.527 61.300 -0.190 0.000 1.191 177 I CB 0.319 38.235 38.000 -0.141 0.000 1.343 177 I HN 0.519 nan 8.210 nan 0.000 0.458 178 F N 3.164 123.069 119.950 -0.075 0.000 2.926 178 F HA 0.871 5.425 4.527 0.045 0.000 0.321 178 F C 0.021 175.822 175.800 0.001 0.000 1.168 178 F CA -0.637 57.348 58.000 -0.024 0.000 0.890 178 F CB 0.713 39.705 39.000 -0.014 0.000 1.357 178 F HN 0.761 nan 8.300 nan 0.000 0.468 179 G N 0.259 109.278 108.800 0.365 0.000 2.728 179 G HA2 0.176 4.163 3.960 0.046 0.000 0.294 179 G HA3 0.176 4.163 3.960 0.046 0.000 0.294 179 G C -0.993 174.010 174.900 0.172 0.000 1.342 179 G CA -0.537 44.748 45.100 0.308 0.000 0.866 179 G HN 1.050 nan 8.290 nan 0.000 0.534 180 T N 2.949 117.638 114.554 0.224 0.000 2.743 180 T HA 0.507 4.885 4.350 0.046 0.000 0.293 180 T C -0.959 173.833 174.700 0.153 0.000 0.945 180 T CA -0.376 61.859 62.100 0.225 0.000 1.030 180 T CB 1.696 70.802 68.868 0.398 0.000 0.912 180 T HN 0.359 nan 8.240 nan 0.000 0.483 181 P HA -0.229 nan 4.420 nan 0.000 0.217 181 P C 1.531 178.800 177.300 -0.051 0.000 1.158 181 P CA 1.179 64.265 63.100 -0.023 0.000 0.887 181 P CB 0.135 31.816 31.700 -0.032 0.000 0.792 182 E N -1.266 118.848 120.200 -0.142 0.000 2.338 182 E HA -0.145 4.233 4.350 0.046 0.000 0.197 182 E C 0.934 177.315 176.600 -0.365 0.000 1.007 182 E CA 0.981 57.198 56.400 -0.305 0.000 0.849 182 E CB -0.842 28.567 29.700 -0.485 0.000 0.774 182 E HN 0.303 nan 8.360 nan 0.000 0.506 183 F N 1.232 121.297 119.950 0.192 0.000 2.706 183 F HA 0.171 4.726 4.527 0.048 0.000 0.308 183 F C 0.825 176.782 175.800 0.260 0.000 1.095 183 F CA -0.723 57.421 58.000 0.239 0.000 1.244 183 F CB 0.972 40.086 39.000 0.191 0.000 1.063 183 F HN -0.118 nan 8.300 nan 0.000 0.582 184 V N -0.533 119.520 119.914 0.231 0.000 2.686 184 V HA 0.813 4.961 4.120 0.046 0.000 0.295 184 V C 0.373 176.283 176.094 -0.307 0.000 1.057 184 V CA -1.431 60.887 62.300 0.030 0.000 1.012 184 V CB 0.829 32.576 31.823 -0.127 0.000 1.006 184 V HN 0.074 nan 8.190 nan 0.000 0.477 185 A N 4.121 126.608 122.820 -0.554 0.000 2.346 185 A HA 0.590 4.937 4.320 0.046 0.000 0.252 185 A C -1.218 175.770 177.584 -0.993 0.000 1.089 185 A CA -1.096 50.161 52.037 -1.300 0.000 0.797 185 A CB -0.170 18.441 19.000 -0.649 0.000 1.047 185 A HN 0.800 nan 8.150 nan 0.000 0.494 186 P HA -0.186 nan 4.420 nan 0.000 0.218 186 P C 1.272 178.303 177.300 -0.449 0.000 1.148 186 P CA 1.603 64.290 63.100 -0.688 0.000 0.822 186 P CB 0.091 31.424 31.700 -0.612 0.000 0.784 187 E N 0.100 120.059 120.200 -0.401 0.000 2.204 187 E HA -0.141 4.237 4.350 0.046 0.000 0.194 187 E C 1.932 178.339 176.600 -0.322 0.000 0.989 187 E CA 1.131 57.356 56.400 -0.292 0.000 0.824 187 E CB -1.194 28.377 29.700 -0.215 0.000 0.756 187 E HN 0.288 nan 8.360 nan 0.000 0.477 188 I N 1.232 121.566 120.570 -0.393 0.000 2.202 188 I HA -0.214 3.983 4.170 0.046 0.000 0.242 188 I C 2.604 178.486 176.117 -0.393 0.000 1.091 188 I CA 0.734 61.737 61.300 -0.494 0.000 1.368 188 I CB -0.201 37.402 38.000 -0.662 0.000 1.058 188 I HN -0.067 nan 8.210 nan 0.000 0.410 189 V N 1.184 120.884 119.914 -0.357 0.000 2.287 189 V HA -0.307 3.840 4.120 0.046 0.000 0.248 189 V C 1.401 177.379 176.094 -0.194 0.000 1.053 189 V CA 2.322 64.459 62.300 -0.272 0.000 1.027 189 V CB -0.910 30.743 31.823 -0.283 0.000 0.646 189 V HN 0.500 nan 8.190 nan 0.000 0.447 190 N N -1.120 117.466 118.700 -0.190 0.000 2.314 190 N HA 0.071 4.839 4.740 0.046 0.000 0.200 190 N C 0.126 175.613 175.510 -0.038 0.000 1.135 190 N CA -0.048 52.932 53.050 -0.117 0.000 0.835 190 N CB 0.113 38.517 38.487 -0.138 0.000 0.989 190 N HN 0.474 nan 8.380 nan 0.000 0.478 191 Y N 0.987 121.147 120.300 -0.234 0.000 3.234 191 Y HA -0.322 4.256 4.550 0.046 0.000 0.207 191 Y C -0.706 175.074 175.900 -0.201 0.000 1.316 191 Y CA 0.115 58.079 58.100 -0.227 0.000 1.309 191 Y CB -1.887 36.466 38.460 -0.179 0.000 1.408 191 Y HN 0.214 nan 8.280 nan 0.000 0.544 192 E N 0.687 120.695 120.200 -0.321 0.000 2.243 192 E HA 0.458 4.836 4.350 0.046 0.000 0.260 192 E C -2.396 174.004 176.600 -0.333 0.000 0.985 192 E CA -2.271 53.943 56.400 -0.309 0.000 0.858 192 E CB 0.758 30.336 29.700 -0.203 0.000 1.210 192 E HN 0.037 nan 8.360 nan 0.000 0.411 193 P HA -0.039 nan 4.420 nan 0.000 0.262 193 P C -0.992 176.231 177.300 -0.127 0.000 1.182 193 P CA 0.761 63.744 63.100 -0.195 0.000 0.761 193 P CB 0.308 31.928 31.700 -0.133 0.000 0.795 194 L N 2.537 123.714 121.223 -0.078 0.000 2.334 194 L HA 0.870 5.237 4.340 0.046 0.000 0.270 194 L C 1.097 178.111 176.870 0.241 0.000 1.018 194 L CA -0.289 54.601 54.840 0.083 0.000 0.811 194 L CB 1.876 43.956 42.059 0.035 0.000 1.271 194 L HN 0.502 nan 8.230 nan 0.000 0.443 195 G N 0.020 109.005 108.800 0.307 0.000 2.677 195 G HA2 0.317 4.305 3.960 0.046 0.000 0.283 195 G HA3 0.317 4.305 3.960 0.046 0.000 0.283 195 G C 0.073 174.995 174.900 0.037 0.000 1.221 195 G CA -0.730 44.474 45.100 0.173 0.000 0.851 195 G HN 0.433 nan 8.290 nan 0.000 0.504 196 L N 0.338 121.482 121.223 -0.132 0.000 2.376 196 L HA 0.065 4.432 4.340 0.046 0.000 0.219 196 L C 2.495 179.279 176.870 -0.143 0.000 1.133 196 L CA 0.972 55.575 54.840 -0.394 0.000 0.816 196 L CB -0.270 41.405 42.059 -0.639 0.000 0.933 196 L HN 0.517 nan 8.230 nan 0.000 0.449 197 E N 0.827 121.038 120.200 0.017 0.000 2.150 197 E HA -0.158 4.220 4.350 0.046 0.000 0.193 197 E C 2.376 179.090 176.600 0.188 0.000 0.985 197 E CA 1.161 57.627 56.400 0.111 0.000 0.814 197 E CB -0.270 29.488 29.700 0.096 0.000 0.752 197 E HN 0.439 nan 8.360 nan 0.000 0.466 198 A N 1.517 124.464 122.820 0.212 0.000 1.908 198 A HA -0.270 4.077 4.320 0.046 0.000 0.218 198 A C 1.641 179.425 177.584 0.335 0.000 1.181 198 A CA 1.974 54.179 52.037 0.281 0.000 0.627 198 A CB -0.583 18.680 19.000 0.438 0.000 0.818 198 A HN 0.111 nan 8.150 nan 0.000 0.445 199 D N -0.595 119.975 120.400 0.284 0.000 2.149 199 D HA -0.143 4.524 4.640 0.046 0.000 0.198 199 D C 1.989 178.455 176.300 0.277 0.000 0.990 199 D CA 1.234 55.407 54.000 0.288 0.000 0.839 199 D CB -0.269 40.736 40.800 0.343 0.000 0.948 199 D HN 0.298 nan 8.370 nan 0.000 0.460 200 M N -0.601 119.170 119.600 0.287 0.000 2.117 200 M HA -0.130 4.377 4.480 0.046 0.000 0.262 200 M C 2.158 178.581 176.300 0.206 0.000 1.065 200 M CA 0.798 56.227 55.300 0.216 0.000 1.114 200 M CB -1.345 31.370 32.600 0.190 0.000 1.361 200 M HN 0.322 nan 8.290 nan 0.000 0.408 201 W N 1.741 123.089 121.300 0.080 0.000 2.317 201 W HA -0.229 4.459 4.660 0.046 0.000 0.318 201 W C 2.108 178.691 176.519 0.106 0.000 1.227 201 W CA 2.208 59.592 57.345 0.066 0.000 1.269 201 W CB -0.742 28.746 29.460 0.045 0.000 1.155 201 W HN 0.235 nan 8.180 nan 0.000 0.484 202 S N 1.245 117.216 115.700 0.451 0.000 2.387 202 S HA -0.232 4.265 4.470 0.046 0.000 0.230 202 S C 1.827 176.548 174.600 0.202 0.000 1.035 202 S CA 1.870 60.284 58.200 0.357 0.000 1.014 202 S CB -0.605 62.801 63.200 0.344 0.000 0.836 202 S HN 0.310 nan 8.310 nan 0.000 0.466 203 I N 1.433 122.098 120.570 0.159 0.000 2.286 203 I HA -0.143 4.054 4.170 0.046 0.000 0.248 203 I C 2.681 178.882 176.117 0.141 0.000 1.115 203 I CA 1.098 62.487 61.300 0.148 0.000 1.392 203 I CB -0.809 37.279 38.000 0.148 0.000 1.065 203 I HN 0.375 nan 8.210 nan 0.000 0.418 204 G N 0.473 109.278 108.800 0.009 0.000 2.418 204 G HA2 -0.191 3.797 3.960 0.046 0.000 0.217 204 G HA3 -0.191 3.797 3.960 0.046 0.000 0.217 204 G C 1.697 176.576 174.900 -0.035 0.000 1.158 204 G CA 0.956 46.007 45.100 -0.082 0.000 0.771 204 G HN 0.248 nan 8.290 nan 0.000 0.545 205 V N 1.183 121.055 119.914 -0.069 0.000 2.295 205 V HA -0.159 3.989 4.120 0.046 0.000 0.246 205 V C 2.789 179.029 176.094 0.243 0.000 1.049 205 V CA 1.591 63.916 62.300 0.043 0.000 1.024 205 V CB -0.445 31.490 31.823 0.188 0.000 0.648 205 V HN 0.391 nan 8.190 nan 0.000 0.447 206 I N 0.091 120.823 120.570 0.271 0.000 2.163 206 I HA -0.273 3.924 4.170 0.046 0.000 0.243 206 I C 2.555 178.908 176.117 0.394 0.000 1.085 206 I CA 2.024 63.516 61.300 0.319 0.000 1.347 206 I CB -0.666 37.454 38.000 0.199 0.000 1.044 206 I HN 0.333 nan 8.210 nan 0.000 0.408 207 T N -0.257 114.505 114.554 0.346 0.000 2.737 207 T HA -0.240 4.138 4.350 0.046 0.000 0.265 207 T C 1.771 176.661 174.700 0.316 0.000 1.038 207 T CA 1.411 63.729 62.100 0.363 0.000 1.144 207 T CB -0.497 68.644 68.868 0.455 0.000 0.866 207 T HN 0.312 nan 8.240 nan 0.000 0.434 208 Y N 1.845 122.249 120.300 0.174 0.000 2.081 208 Y HA -0.209 4.369 4.550 0.045 0.000 0.280 208 Y C 2.023 178.013 175.900 0.151 0.000 1.163 208 Y CA 1.134 59.361 58.100 0.210 0.000 1.135 208 Y CB -0.594 37.899 38.460 0.055 0.000 0.970 208 Y HN 0.197 nan 8.280 nan 0.000 0.498 209 I N -0.442 120.360 120.570 0.387 0.000 2.226 209 I HA -0.319 3.879 4.170 0.046 0.000 0.245 209 I C 2.622 178.754 176.117 0.024 0.000 1.100 209 I CA 1.255 62.633 61.300 0.130 0.000 1.374 209 I CB -0.545 37.472 38.000 0.029 0.000 1.057 209 I HN 0.311 nan 8.210 nan 0.000 0.413 210 L N 0.695 121.968 121.223 0.084 0.000 2.043 210 L HA -0.249 4.119 4.340 0.046 0.000 0.212 210 L C 2.375 179.083 176.870 -0.271 0.000 1.075 210 L CA 1.862 56.576 54.840 -0.209 0.000 0.752 210 L CB -0.099 41.957 42.059 -0.005 0.000 0.891 210 L HN 0.304 nan 8.230 nan 0.000 0.432 211 L N -1.393 119.750 121.223 -0.134 0.000 2.375 211 L HA -0.049 4.318 4.340 0.046 0.000 0.215 211 L C 2.369 179.034 176.870 -0.343 0.000 1.108 211 L CA 0.978 55.697 54.840 -0.202 0.000 0.830 211 L CB -0.137 41.850 42.059 -0.120 0.000 0.959 211 L HN 0.358 nan 8.230 nan 0.000 0.457 212 S N -1.920 113.550 115.700 -0.384 0.000 2.575 212 S HA 0.213 4.710 4.470 0.046 0.000 0.230 212 S C 1.546 176.096 174.600 -0.084 0.000 1.062 212 S CA 0.481 58.376 58.200 -0.508 0.000 0.913 212 S CB 0.890 63.426 63.200 -1.106 0.000 0.837 212 S HN 0.351 nan 8.310 nan 0.000 0.487 213 G N 1.391 110.194 108.800 0.006 0.000 2.153 213 G HA2 -0.024 3.963 3.960 0.046 0.000 0.252 213 G HA3 -0.024 3.963 3.960 0.046 0.000 0.252 213 G C 0.169 175.116 174.900 0.078 0.000 0.994 213 G CA 0.240 45.385 45.100 0.076 0.000 0.698 213 G HN 1.412 nan 8.290 nan 0.000 0.521 214 A N -0.717 122.075 122.820 -0.047 0.000 2.355 214 A HA 0.871 5.218 4.320 0.046 0.000 0.324 214 A C 0.233 177.892 177.584 0.126 0.000 1.117 214 A CA 0.527 52.524 52.037 -0.067 0.000 0.785 214 A CB 1.713 20.401 19.000 -0.521 0.000 1.254 214 A HN 1.362 nan 8.150 nan 0.000 0.453 215 S N 2.027 117.779 115.700 0.087 0.000 2.452 215 S HA 0.476 4.973 4.470 0.046 0.000 0.284 215 S C -1.238 173.189 174.600 -0.289 0.000 1.171 215 S CA -1.595 56.598 58.200 -0.011 0.000 1.064 215 S CB 0.728 63.978 63.200 0.084 0.000 0.967 215 S HN 0.532 nan 8.310 nan 0.000 0.484 216 P HA -0.024 nan 4.420 nan 0.000 0.217 216 P C 0.414 177.117 177.300 -0.995 0.000 1.150 216 P CA 1.287 63.545 63.100 -1.404 0.000 0.832 216 P CB 0.004 30.313 31.700 -2.319 0.000 0.787 217 F N -1.861 117.933 119.950 -0.260 0.000 2.682 217 F HA 0.260 4.814 4.527 0.046 0.000 0.308 217 F C 1.011 176.753 175.800 -0.097 0.000 1.093 217 F CA -0.805 57.120 58.000 -0.126 0.000 1.244 217 F CB -0.508 38.456 39.000 -0.060 0.000 1.052 217 F HN -0.227 nan 8.300 nan 0.000 0.573 218 L N 1.813 123.038 121.223 0.004 0.000 2.562 218 L HA 0.430 4.798 4.340 0.046 0.000 0.271 218 L C 0.614 177.492 176.870 0.014 0.000 1.167 218 L CA 0.084 54.922 54.840 -0.003 0.000 0.917 218 L CB -0.366 41.682 42.059 -0.017 0.000 1.187 218 L HN 0.165 nan 8.230 nan 0.000 0.482 219 G N 3.108 111.921 108.800 0.021 0.000 2.671 219 G HA2 0.215 4.202 3.960 0.046 0.000 0.275 219 G HA3 0.215 4.202 3.960 0.046 0.000 0.275 219 G C 0.092 175.000 174.900 0.013 0.000 1.368 219 G CA -0.234 44.878 45.100 0.020 0.000 1.044 219 G HN 0.614 nan 8.290 nan 0.000 0.543 220 D N -0.554 119.854 120.400 0.013 0.000 2.349 220 D HA 0.124 4.791 4.640 0.046 0.000 0.215 220 D C 1.173 177.477 176.300 0.006 0.000 1.016 220 D CA 0.915 54.922 54.000 0.010 0.000 0.870 220 D CB 0.448 41.255 40.800 0.012 0.000 0.917 220 D HN 0.456 nan 8.370 nan 0.000 0.524 221 T N -3.808 110.748 114.554 0.003 0.000 2.864 221 T HA 0.278 4.656 4.350 0.046 0.000 0.299 221 T C 0.838 175.535 174.700 -0.005 0.000 1.166 221 T CA -0.838 61.261 62.100 -0.002 0.000 1.007 221 T CB 2.949 71.815 68.868 -0.004 0.000 1.219 221 T HN -0.260 nan 8.240 nan 0.000 0.506 222 K N 0.209 120.604 120.400 -0.009 0.000 2.020 222 K HA -0.253 4.095 4.320 0.046 0.000 0.212 222 K C 2.043 178.630 176.600 -0.022 0.000 1.050 222 K CA 2.150 58.428 56.287 -0.015 0.000 0.929 222 K CB -0.327 32.164 32.500 -0.015 0.000 0.714 222 K HN 0.599 nan 8.250 nan 0.000 0.443 223 Q N 0.568 120.355 119.800 -0.022 0.000 2.152 223 Q HA -0.196 4.172 4.340 0.046 0.000 0.206 223 Q C 1.901 177.887 176.000 -0.023 0.000 0.985 223 Q CA 2.067 57.854 55.803 -0.027 0.000 0.863 223 Q CB -0.100 28.624 28.738 -0.024 0.000 0.904 223 Q HN 0.481 nan 8.270 nan 0.000 0.422 224 E N -0.746 119.447 120.200 -0.012 0.000 2.072 224 E HA -0.133 4.245 4.350 0.046 0.000 0.190 224 E C 1.554 178.158 176.600 0.006 0.000 0.982 224 E CA 1.374 57.773 56.400 -0.001 0.000 0.803 224 E CB 0.139 29.843 29.700 0.006 0.000 0.755 224 E HN 0.334 nan 8.360 nan 0.000 0.453 225 T N 1.541 116.096 114.554 0.003 0.000 2.684 225 T HA -0.176 4.201 4.350 0.046 0.000 0.267 225 T C 1.852 176.543 174.700 -0.015 0.000 1.036 225 T CA 1.319 63.426 62.100 0.013 0.000 1.148 225 T CB -0.235 68.630 68.868 -0.005 0.000 0.863 225 T HN 0.159 nan 8.240 nan 0.000 0.436 226 L N 0.676 121.871 121.223 -0.048 0.000 2.083 226 L HA -0.070 4.297 4.340 0.046 0.000 0.209 226 L C 3.027 179.840 176.870 -0.095 0.000 1.083 226 L CA 1.141 55.926 54.840 -0.092 0.000 0.752 226 L CB -0.674 41.329 42.059 -0.094 0.000 0.899 226 L HN 0.244 nan 8.230 nan 0.000 0.433 227 A N 0.440 123.228 122.820 -0.054 0.000 1.930 227 A HA -0.209 4.139 4.320 0.046 0.000 0.217 227 A C 2.008 179.581 177.584 -0.018 0.000 1.175 227 A CA 1.965 53.977 52.037 -0.041 0.000 0.627 227 A CB -0.761 18.226 19.000 -0.021 0.000 0.815 227 A HN 0.517 nan 8.150 nan 0.000 0.443 228 N N -0.163 118.553 118.700 0.026 0.000 2.084 228 N HA -0.127 4.640 4.740 0.046 0.000 0.190 228 N C 1.587 177.126 175.510 0.048 0.000 1.030 228 N CA 1.420 54.547 53.050 0.129 0.000 0.849 228 N CB -0.276 38.359 38.487 0.247 0.000 1.012 228 N HN 0.253 nan 8.380 nan 0.000 0.423 229 V N 0.445 120.243 119.914 -0.194 0.000 2.255 229 V HA -0.262 3.886 4.120 0.046 0.000 0.247 229 V C 2.423 178.289 176.094 -0.380 0.000 1.051 229 V CA 1.776 63.734 62.300 -0.569 0.000 1.018 229 V CB -0.744 30.788 31.823 -0.485 0.000 0.641 229 V HN 0.331 nan 8.190 nan 0.000 0.445 230 S N -0.313 115.233 115.700 -0.257 0.000 2.383 230 S HA -0.180 4.318 4.470 0.046 0.000 0.229 230 S C 1.892 176.428 174.600 -0.108 0.000 1.030 230 S CA 1.592 59.670 58.200 -0.203 0.000 1.002 230 S CB -0.332 62.776 63.200 -0.153 0.000 0.829 230 S HN 0.639 nan 8.310 nan 0.000 0.467 231 A N 0.074 122.869 122.820 -0.043 0.000 2.238 231 A HA 0.396 4.744 4.320 0.046 0.000 0.208 231 A C 1.050 178.691 177.584 0.095 0.000 1.177 231 A CA 0.590 52.639 52.037 0.019 0.000 0.804 231 A CB -0.351 18.666 19.000 0.029 0.000 0.823 231 A HN 0.882 nan 8.150 nan 0.000 0.482 232 V N 0.466 120.470 119.914 0.149 0.000 5.616 232 V HA -0.246 3.902 4.120 0.046 0.000 0.301 232 V C 0.394 176.771 176.094 0.471 0.000 0.564 232 V CA 1.246 63.793 62.300 0.411 0.000 0.653 232 V CB -2.372 29.691 31.823 0.400 0.000 0.372 232 V HN 0.869 nan 8.190 nan 0.000 1.029 233 N N 1.585 120.545 118.700 0.434 0.000 2.555 233 N HA 0.453 5.220 4.740 0.046 0.000 0.244 233 N C -0.457 175.219 175.510 0.276 0.000 1.114 233 N CA -0.262 52.943 53.050 0.258 0.000 0.963 233 N CB 0.550 39.131 38.487 0.157 0.000 1.276 233 N HN 0.768 nan 8.380 nan 0.000 0.510 234 Y N 0.763 121.010 120.300 -0.088 0.000 2.615 234 Y HA 0.612 5.190 4.550 0.047 0.000 0.341 234 Y C -1.475 174.216 175.900 -0.347 0.000 1.089 234 Y CA -1.042 56.819 58.100 -0.398 0.000 1.049 234 Y CB 1.193 39.106 38.460 -0.910 0.000 1.296 234 Y HN 0.101 nan 8.280 nan 0.000 0.470 235 E N 1.269 121.273 120.200 -0.327 0.000 2.393 235 E HA 0.311 4.688 4.350 0.046 0.000 0.273 235 E C -1.855 174.559 176.600 -0.310 0.000 0.918 235 E CA -0.828 55.344 56.400 -0.379 0.000 0.773 235 E CB 2.464 32.076 29.700 -0.146 0.000 1.275 235 E HN 0.638 nan 8.360 nan 0.000 0.451 236 F N 1.795 121.633 119.950 -0.186 0.000 2.541 236 F HA 0.129 4.683 4.527 0.045 0.000 0.351 236 F C 0.852 176.641 175.800 -0.019 0.000 1.209 236 F CA -0.390 57.346 58.000 -0.440 0.000 1.277 236 F CB 0.157 38.770 39.000 -0.644 0.000 1.632 236 F HN -0.030 nan 8.300 nan 0.000 0.619 237 E N 1.398 121.805 120.200 0.345 0.000 2.480 237 E HA -0.120 4.257 4.350 0.046 0.000 0.258 237 E C 0.688 177.534 176.600 0.409 0.000 0.984 237 E CA 0.366 56.983 56.400 0.361 0.000 0.930 237 E CB 0.594 30.562 29.700 0.447 0.000 0.936 237 E HN 0.573 nan 8.360 nan 0.000 0.466 238 D N 2.490 123.036 120.400 0.244 0.000 2.182 238 D HA -0.195 4.473 4.640 0.046 0.000 0.201 238 D C 1.632 178.007 176.300 0.125 0.000 0.986 238 D CA 1.202 55.308 54.000 0.177 0.000 0.847 238 D CB 0.179 41.039 40.800 0.100 0.000 0.942 238 D HN 0.595 nan 8.370 nan 0.000 0.467 239 E N -1.184 119.076 120.200 0.101 0.000 2.209 239 E HA -0.229 4.149 4.350 0.046 0.000 0.196 239 E C 0.826 177.271 176.600 -0.258 0.000 0.993 239 E CA 1.082 57.424 56.400 -0.097 0.000 0.819 239 E CB 0.094 29.689 29.700 -0.175 0.000 0.745 239 E HN 0.516 nan 8.360 nan 0.000 0.477 240 Y N -2.571 117.753 120.300 0.040 0.000 2.581 240 Y HA 0.176 4.753 4.550 0.045 0.000 0.271 240 Y C 0.926 176.636 175.900 -0.317 0.000 1.100 240 Y CA -0.090 57.929 58.100 -0.135 0.000 1.281 240 Y CB 0.557 38.926 38.460 -0.151 0.000 1.237 240 Y HN -0.039 nan 8.280 nan 0.000 0.514 241 F N -0.451 119.565 119.950 0.109 0.000 2.654 241 F HA 0.121 4.676 4.527 0.047 0.000 0.303 241 F C 2.075 177.856 175.800 -0.032 0.000 1.099 241 F CA -0.007 57.997 58.000 0.008 0.000 1.270 241 F CB 0.086 39.096 39.000 0.018 0.000 1.024 241 F HN -0.039 nan 8.300 nan 0.000 0.548 242 S N -0.203 115.555 115.700 0.097 0.000 2.400 242 S HA -0.231 4.267 4.470 0.046 0.000 0.232 242 S C 1.072 175.679 174.600 0.012 0.000 1.025 242 S CA 1.587 59.814 58.200 0.045 0.000 0.993 242 S CB -0.659 62.550 63.200 0.014 0.000 0.808 242 S HN 0.542 nan 8.310 nan 0.000 0.478 243 N N 0.831 119.524 118.700 -0.011 0.000 2.321 243 N HA 0.207 4.975 4.740 0.046 0.000 0.242 243 N C -1.064 174.430 175.510 -0.027 0.000 1.141 243 N CA -0.113 52.923 53.050 -0.024 0.000 0.864 243 N CB 0.864 39.329 38.487 -0.036 0.000 1.100 243 N HN 0.197 nan 8.380 nan 0.000 0.510 244 T N 0.624 115.168 114.554 -0.016 0.000 2.795 244 T HA 0.232 4.610 4.350 0.046 0.000 0.282 244 T C 0.570 175.223 174.700 -0.079 0.000 0.980 244 T CA -0.738 61.341 62.100 -0.035 0.000 1.012 244 T CB 1.253 70.155 68.868 0.057 0.000 0.936 244 T HN 0.196 nan 8.240 nan 0.000 0.457 245 S N 2.243 117.890 115.700 -0.089 0.000 2.584 245 S HA 0.366 4.864 4.470 0.046 0.000 0.270 245 S C 1.712 176.209 174.600 -0.172 0.000 1.346 245 S CA -0.291 57.858 58.200 -0.085 0.000 1.018 245 S CB 0.627 63.825 63.200 -0.003 0.000 0.899 245 S HN 0.791 nan 8.310 nan 0.000 0.542 246 A N 1.653 124.404 122.820 -0.115 0.000 1.930 246 A HA 0.069 4.417 4.320 0.046 0.000 0.217 246 A C 2.171 179.680 177.584 -0.125 0.000 1.175 246 A CA 1.101 53.060 52.037 -0.130 0.000 0.627 246 A CB -0.967 17.995 19.000 -0.064 0.000 0.815 246 A HN 0.848 nan 8.150 nan 0.000 0.443 247 L N -0.780 120.407 121.223 -0.061 0.000 2.046 247 L HA -0.216 4.151 4.340 0.046 0.000 0.208 247 L C 3.105 179.839 176.870 -0.228 0.000 1.077 247 L CA 1.085 55.949 54.840 0.039 0.000 0.747 247 L CB -0.505 41.688 42.059 0.223 0.000 0.896 247 L HN 0.452 nan 8.230 nan 0.000 0.432 248 A N 0.057 122.414 122.820 -0.771 0.000 1.902 248 A HA -0.214 4.134 4.320 0.046 0.000 0.217 248 A C 2.310 179.462 177.584 -0.721 0.000 1.181 248 A CA 1.630 52.790 52.037 -1.462 0.000 0.623 248 A CB -0.322 17.836 19.000 -1.404 0.000 0.818 248 A HN 0.319 nan 8.150 nan 0.000 0.443 249 K N -0.692 119.362 120.400 -0.577 0.000 2.097 249 K HA -0.174 4.174 4.320 0.046 0.000 0.206 249 K C 1.783 178.242 176.600 -0.236 0.000 1.049 249 K CA 1.542 57.423 56.287 -0.677 0.000 0.933 249 K CB -0.226 31.690 32.500 -0.973 0.000 0.717 249 K HN 0.597 nan 8.250 nan 0.000 0.442 250 D N 0.375 120.707 120.400 -0.114 0.000 2.117 250 D HA -0.175 4.493 4.640 0.046 0.000 0.198 250 D C 1.699 178.045 176.300 0.078 0.000 0.982 250 D CA 0.757 54.799 54.000 0.070 0.000 0.828 250 D CB -0.044 40.862 40.800 0.176 0.000 0.967 250 D HN 0.131 nan 8.370 nan 0.000 0.464 251 F N 0.792 120.587 119.950 -0.259 0.000 2.065 251 F HA -0.186 4.370 4.527 0.048 0.000 0.298 251 F C 1.983 177.656 175.800 -0.212 0.000 1.112 251 F CA 1.599 59.280 58.000 -0.532 0.000 1.212 251 F CB -0.227 38.452 39.000 -0.535 0.000 0.975 251 F HN 0.010 nan 8.300 nan 0.000 0.476 252 I N -0.047 120.512 120.570 -0.019 0.000 2.179 252 I HA -0.310 3.888 4.170 0.046 0.000 0.242 252 I C 2.604 178.712 176.117 -0.014 0.000 1.088 252 I CA 1.606 62.909 61.300 0.004 0.000 1.357 252 I CB -0.524 37.606 38.000 0.217 0.000 1.051 252 I HN 0.081 nan 8.210 nan 0.000 0.409 253 R N 0.979 121.561 120.500 0.136 0.000 2.105 253 R HA -0.139 4.229 4.340 0.046 0.000 0.239 253 R C 2.322 178.662 176.300 0.066 0.000 1.135 253 R CA 1.420 57.631 56.100 0.186 0.000 0.967 253 R CB -0.077 30.364 30.300 0.235 0.000 0.861 253 R HN 0.259 nan 8.270 nan 0.000 0.442 254 R N -0.406 120.088 120.500 -0.009 0.000 2.236 254 R HA 0.008 4.375 4.340 0.046 0.000 0.208 254 R C 1.832 178.085 176.300 -0.079 0.000 1.036 254 R CA 0.699 56.785 56.100 -0.024 0.000 1.001 254 R CB 0.087 30.380 30.300 -0.013 0.000 0.896 254 R HN 0.272 nan 8.270 nan 0.000 0.464 255 L N -0.040 121.078 121.223 -0.176 0.000 2.253 255 L HA 0.074 4.441 4.340 0.046 0.000 0.205 255 L C 0.875 177.649 176.870 -0.160 0.000 1.078 255 L CA 0.332 55.069 54.840 -0.172 0.000 0.805 255 L CB 0.110 41.997 42.059 -0.287 0.000 0.963 255 L HN 0.074 nan 8.230 nan 0.000 0.459 256 L N 1.813 122.864 121.223 -0.287 0.000 2.480 256 L HA 0.189 4.556 4.340 0.046 0.000 0.243 256 L C -0.849 176.047 176.870 0.043 0.000 1.315 256 L CA -0.276 54.250 54.840 -0.524 0.000 1.231 256 L CB -0.137 41.444 42.059 -0.797 0.000 1.444 256 L HN -0.062 nan 8.230 nan 0.000 0.409 257 V N 1.122 121.200 119.914 0.273 0.000 2.487 257 V HA 0.149 4.297 4.120 0.046 0.000 0.298 257 V C 1.062 177.379 176.094 0.371 0.000 1.028 257 V CA -0.713 61.762 62.300 0.291 0.000 0.860 257 V CB 2.220 34.145 31.823 0.170 0.000 0.991 257 V HN 0.482 nan 8.190 nan 0.000 0.427 258 K N 2.190 122.748 120.400 0.263 0.000 2.002 258 K HA -0.129 4.219 4.320 0.046 0.000 0.209 258 K C 0.836 177.457 176.600 0.035 0.000 1.048 258 K CA 1.354 57.706 56.287 0.108 0.000 0.930 258 K CB 0.082 32.612 32.500 0.050 0.000 0.714 258 K HN 0.781 nan 8.250 nan 0.000 0.438 259 D N 0.502 120.934 120.400 0.053 0.000 2.358 259 D HA 0.029 4.697 4.640 0.046 0.000 0.258 259 D C -1.943 174.384 176.300 0.046 0.000 1.223 259 D CA -2.050 51.966 54.000 0.027 0.000 0.886 259 D CB 1.509 42.328 40.800 0.031 0.000 1.120 259 D HN -0.005 nan 8.370 nan 0.000 0.482 260 P HA -0.124 nan 4.420 nan 0.000 0.218 260 P C 0.876 178.208 177.300 0.054 0.000 1.148 260 P CA 1.285 64.413 63.100 0.046 0.000 0.822 260 P CB 0.259 31.969 31.700 0.017 0.000 0.784 261 K N -0.551 119.872 120.400 0.038 0.000 2.365 261 K HA -0.042 4.306 4.320 0.046 0.000 0.199 261 K C 1.449 178.079 176.600 0.050 0.000 1.045 261 K CA 0.816 57.127 56.287 0.040 0.000 0.962 261 K CB -0.009 32.508 32.500 0.027 0.000 0.759 261 K HN 0.104 nan 8.250 nan 0.000 0.469 262 K N 0.478 120.912 120.400 0.056 0.000 2.353 262 K HA 0.065 4.413 4.320 0.046 0.000 0.195 262 K C 0.641 177.285 176.600 0.074 0.000 1.031 262 K CA -0.028 56.296 56.287 0.062 0.000 1.079 262 K CB 0.391 32.927 32.500 0.059 0.000 0.857 262 K HN 0.055 nan 8.250 nan 0.000 0.535 263 R N 1.076 121.628 120.500 0.087 0.000 2.594 263 R HA 0.159 4.527 4.340 0.046 0.000 0.272 263 R C 0.173 176.518 176.300 0.075 0.000 1.074 263 R CA -0.080 56.077 56.100 0.095 0.000 1.105 263 R CB 0.471 30.853 30.300 0.137 0.000 1.008 263 R HN -0.026 nan 8.270 nan 0.000 0.472 264 M N 2.888 122.516 119.600 0.046 0.000 2.248 264 M HA -0.023 4.484 4.480 0.046 0.000 0.345 264 M C 0.560 176.903 176.300 0.072 0.000 1.243 264 M CA 0.633 55.958 55.300 0.041 0.000 1.090 264 M CB 0.834 33.418 32.600 -0.026 0.000 1.683 264 M HN 0.757 nan 8.290 nan 0.000 0.450 265 T N 0.020 114.632 114.554 0.097 0.000 2.816 265 T HA 0.198 4.576 4.350 0.046 0.000 0.282 265 T C 1.001 175.792 174.700 0.152 0.000 0.993 265 T CA -0.915 61.267 62.100 0.137 0.000 0.994 265 T CB 1.031 69.982 68.868 0.138 0.000 1.025 265 T HN 0.602 nan 8.240 nan 0.000 0.529 266 I N 1.560 122.260 120.570 0.216 0.000 2.208 266 I HA -0.200 3.997 4.170 0.046 0.000 0.245 266 I C 2.790 178.995 176.117 0.147 0.000 1.097 266 I CA 1.796 63.210 61.300 0.190 0.000 1.363 266 I CB -0.723 37.404 38.000 0.213 0.000 1.051 266 I HN 0.858 nan 8.210 nan 0.000 0.413 267 Q N -0.430 119.481 119.800 0.185 0.000 2.124 267 Q HA -0.241 4.126 4.340 0.046 0.000 0.202 267 Q C 1.480 177.517 176.000 0.061 0.000 0.977 267 Q CA 1.974 57.835 55.803 0.097 0.000 0.850 267 Q CB -0.919 27.939 28.738 0.199 0.000 0.901 267 Q HN 0.459 nan 8.270 nan 0.000 0.429 268 D N 1.576 122.036 120.400 0.101 0.000 2.183 268 D HA -0.092 4.576 4.640 0.046 0.000 0.203 268 D C 2.223 178.617 176.300 0.157 0.000 0.969 268 D CA 1.702 55.768 54.000 0.111 0.000 0.842 268 D CB -0.075 40.791 40.800 0.110 0.000 0.957 268 D HN 0.492 nan 8.370 nan 0.000 0.484 269 S N 0.262 116.054 115.700 0.153 0.000 2.399 269 S HA -0.105 4.392 4.470 0.046 0.000 0.231 269 S C 2.137 176.918 174.600 0.301 0.000 1.022 269 S CA 0.568 58.920 58.200 0.253 0.000 0.983 269 S CB -0.605 62.714 63.200 0.197 0.000 0.803 269 S HN 0.238 nan 8.310 nan 0.000 0.480 270 L N 0.459 121.758 121.223 0.126 0.000 2.291 270 L HA 0.031 4.399 4.340 0.046 0.000 0.214 270 L C 2.456 179.359 176.870 0.055 0.000 1.120 270 L CA 0.777 55.638 54.840 0.035 0.000 0.799 270 L CB -0.297 41.675 42.059 -0.146 0.000 0.925 270 L HN 0.348 nan 8.230 nan 0.000 0.446 271 Q N -1.755 118.102 119.800 0.094 0.000 2.356 271 Q HA 0.061 4.429 4.340 0.046 0.000 0.205 271 Q C 0.557 176.639 176.000 0.137 0.000 0.901 271 Q CA 0.111 55.964 55.803 0.082 0.000 0.938 271 Q CB -0.127 28.644 28.738 0.055 0.000 1.081 271 Q HN 0.410 nan 8.270 nan 0.000 0.517 272 H N 3.896 123.060 119.070 0.155 0.000 3.001 272 H HA -0.014 4.570 4.556 0.046 0.000 0.334 272 H C -1.454 173.983 175.328 0.181 0.000 1.034 272 H CA -0.917 55.264 56.048 0.223 0.000 1.420 272 H CB 1.296 31.320 29.762 0.437 0.000 1.405 272 H HN -0.093 nan 8.280 nan 0.000 0.593 273 P HA -0.160 nan 4.420 nan 0.000 0.223 273 P C 1.482 178.913 177.300 0.217 0.000 1.144 273 P CA 0.927 64.034 63.100 0.012 0.000 0.783 273 P CB -0.144 31.503 31.700 -0.089 0.000 0.771 274 W N 0.853 122.346 121.300 0.322 0.000 2.436 274 W HA -0.059 4.630 4.660 0.048 0.000 0.284 274 W C 1.866 178.372 176.519 -0.021 0.000 1.225 274 W CA 0.928 58.358 57.345 0.142 0.000 1.271 274 W CB -0.426 29.088 29.460 0.089 0.000 1.114 274 W HN -0.237 nan 8.180 nan 0.000 0.559 275 I N 0.074 120.645 120.570 0.002 0.000 2.494 275 I HA -0.032 4.166 4.170 0.046 0.000 0.250 275 I C 0.870 176.911 176.117 -0.126 0.000 1.112 275 I CA 1.161 62.338 61.300 -0.206 0.000 1.438 275 I CB -1.098 36.861 38.000 -0.069 0.000 1.111 275 I HN -0.161 nan 8.210 nan 0.000 0.431 276 K N 2.232 122.620 120.400 -0.021 0.000 2.687 276 K HA 0.335 4.682 4.320 0.046 0.000 0.197 276 K C -2.628 173.965 176.600 -0.012 0.000 1.049 276 K CA -1.738 54.532 56.287 -0.028 0.000 1.030 276 K CB 1.204 33.698 32.500 -0.009 0.000 1.261 276 K HN -0.152 nan 8.250 nan 0.000 0.565 277 P HA -0.031 nan 4.420 nan 0.000 0.264 277 P C -0.287 177.008 177.300 -0.009 0.000 1.183 277 P CA 0.086 63.181 63.100 -0.007 0.000 0.763 277 P CB 0.766 32.456 31.700 -0.016 0.000 0.807 278 K N 1.176 121.573 120.400 -0.006 0.000 2.379 278 K HA 0.033 4.381 4.320 0.046 0.000 0.194 278 K C 0.240 176.836 176.600 -0.006 0.000 1.031 278 K CA 0.698 56.981 56.287 -0.008 0.000 1.037 278 K CB 0.086 32.580 32.500 -0.010 0.000 0.824 278 K HN 0.664 nan 8.250 nan 0.000 0.516 279 D N -3.051 117.347 120.400 -0.004 0.000 2.759 279 D HA 0.080 4.747 4.640 0.046 0.000 0.321 279 D C 0.465 176.763 176.300 -0.004 0.000 1.267 279 D CA -0.679 53.318 54.000 -0.004 0.000 0.933 279 D CB 0.494 41.293 40.800 -0.002 0.000 1.431 279 D HN -0.328 nan 8.370 nan 0.000 0.504 280 T N -0.583 113.968 114.554 -0.005 0.000 2.777 280 T HA -0.124 4.253 4.350 0.046 0.000 0.266 280 T C 1.482 176.181 174.700 -0.001 0.000 1.040 280 T CA 1.706 63.803 62.100 -0.005 0.000 1.141 280 T CB -0.293 68.572 68.868 -0.006 0.000 0.868 280 T HN 0.348 nan 8.240 nan 0.000 0.444 281 Q N 1.192 120.993 119.800 0.002 0.000 2.084 281 Q HA -0.058 4.309 4.340 0.046 0.000 0.202 281 Q C 2.465 178.474 176.000 0.014 0.000 0.978 281 Q CA 1.460 57.267 55.803 0.006 0.000 0.844 281 Q CB -0.294 28.448 28.738 0.006 0.000 0.898 281 Q HN 0.575 nan 8.270 nan 0.000 0.426 282 Q N -0.483 119.327 119.800 0.017 0.000 2.050 282 Q HA -0.115 4.252 4.340 0.046 0.000 0.202 282 Q C 2.082 178.102 176.000 0.033 0.000 0.980 282 Q CA 1.348 57.172 55.803 0.034 0.000 0.840 282 Q CB -0.278 28.480 28.738 0.032 0.000 0.898 282 Q HN 0.450 nan 8.270 nan 0.000 0.424 283 A N 0.696 123.521 122.820 0.009 0.000 1.972 283 A HA -0.154 4.193 4.320 0.046 0.000 0.219 283 A C 2.017 179.599 177.584 -0.002 0.000 1.169 283 A CA 0.996 53.028 52.037 -0.008 0.000 0.635 283 A CB -0.556 18.431 19.000 -0.021 0.000 0.810 283 A HN 0.289 nan 8.150 nan 0.000 0.446 284 L N -0.305 120.920 121.223 0.004 0.000 2.027 284 L HA -0.155 4.212 4.340 0.046 0.000 0.206 284 L C 2.918 179.797 176.870 0.015 0.000 1.074 284 L CA 1.568 56.410 54.840 0.004 0.000 0.745 284 L CB -0.574 41.487 42.059 0.003 0.000 0.898 284 L HN 0.429 nan 8.230 nan 0.000 0.433 285 S N -0.201 115.516 115.700 0.028 0.000 2.359 285 S HA -0.305 4.193 4.470 0.046 0.000 0.223 285 S C 1.959 176.598 174.600 0.066 0.000 1.039 285 S CA 1.658 59.883 58.200 0.042 0.000 1.042 285 S CB -0.496 62.736 63.200 0.054 0.000 0.915 285 S HN 0.348 nan 8.310 nan 0.000 0.439 286 R N 1.372 121.925 120.500 0.089 0.000 2.083 286 R HA -0.106 4.262 4.340 0.046 0.000 0.237 286 R C 2.424 178.752 176.300 0.046 0.000 1.137 286 R CA 1.732 57.899 56.100 0.112 0.000 0.951 286 R CB -0.204 30.124 30.300 0.046 0.000 0.851 286 R HN 0.345 nan 8.270 nan 0.000 0.434 287 K N -0.510 119.896 120.400 0.009 0.000 2.057 287 K HA -0.098 4.250 4.320 0.046 0.000 0.207 287 K C 1.907 178.508 176.600 0.000 0.000 1.049 287 K CA 1.372 57.654 56.287 -0.008 0.000 0.931 287 K CB -0.099 32.391 32.500 -0.017 0.000 0.714 287 K HN 0.270 nan 8.250 nan 0.000 0.440 288 A N 0.506 123.331 122.820 0.008 0.000 1.969 288 A HA -0.016 4.331 4.320 0.046 0.000 0.218 288 A C 1.088 178.676 177.584 0.007 0.000 1.169 288 A CA 0.935 52.975 52.037 0.005 0.000 0.635 288 A CB -0.141 18.862 19.000 0.005 0.000 0.810 288 A HN 0.211 nan 8.150 nan 0.000 0.445 289 S N -0.911 114.803 115.700 0.023 0.000 2.601 289 S HA 0.609 5.107 4.470 0.046 0.000 0.271 289 S C 0.050 174.657 174.600 0.012 0.000 1.305 289 S CA 0.063 58.276 58.200 0.022 0.000 1.022 289 S CB 1.288 64.517 63.200 0.048 0.000 0.940 289 S HN 0.809 nan 8.310 nan 0.000 0.525 290 A N 1.676 124.489 122.820 -0.011 0.000 2.454 290 A HA 0.712 5.060 4.320 0.046 0.000 0.302 290 A C -0.515 177.031 177.584 -0.063 0.000 1.079 290 A CA -0.690 51.327 52.037 -0.034 0.000 0.731 290 A CB 0.804 19.779 19.000 -0.042 0.000 1.299 290 A HN 0.578 nan 8.150 nan 0.000 0.413 291 V N 1.898 121.754 119.914 -0.097 0.000 2.872 291 V HA 0.008 4.156 4.120 0.046 0.000 0.307 291 V C 0.853 176.868 176.094 -0.133 0.000 1.072 291 V CA -0.196 62.008 62.300 -0.159 0.000 1.148 291 V CB 0.740 32.399 31.823 -0.273 0.000 0.954 291 V HN 0.858 nan 8.190 nan 0.000 0.490 292 N N 3.422 122.038 118.700 -0.140 0.000 2.549 292 N HA 0.035 4.803 4.740 0.046 0.000 0.267 292 N C 0.659 176.162 175.510 -0.012 0.000 1.182 292 N CA -0.122 52.875 53.050 -0.089 0.000 1.019 292 N CB 0.490 38.907 38.487 -0.116 0.000 1.380 292 N HN 0.695 nan 8.380 nan 0.000 0.505 293 M N 1.911 121.502 119.600 -0.015 0.000 2.175 293 M HA -0.060 4.448 4.480 0.046 0.000 0.264 293 M C 1.794 178.143 176.300 0.082 0.000 1.063 293 M CA 1.431 56.755 55.300 0.042 0.000 1.119 293 M CB -0.285 32.311 32.600 -0.008 0.000 1.377 293 M HN 0.515 nan 8.290 nan 0.000 0.415 294 E N 0.162 120.380 120.200 0.030 0.000 2.038 294 E HA -0.244 4.134 4.350 0.046 0.000 0.195 294 E C 1.742 178.370 176.600 0.045 0.000 1.000 294 E CA 1.403 57.817 56.400 0.023 0.000 0.803 294 E CB -0.033 29.661 29.700 -0.010 0.000 0.750 294 E HN 0.375 nan 8.360 nan 0.000 0.448 295 K N 0.094 120.526 120.400 0.053 0.000 2.057 295 K HA -0.117 4.231 4.320 0.046 0.000 0.206 295 K C 2.140 178.835 176.600 0.158 0.000 1.050 295 K CA 0.778 57.130 56.287 0.108 0.000 0.935 295 K CB -0.838 31.739 32.500 0.130 0.000 0.715 295 K HN 0.190 nan 8.250 nan 0.000 0.439 296 F N 2.708 122.662 119.950 0.005 0.000 2.095 296 F HA -0.213 4.339 4.527 0.043 0.000 0.298 296 F C 2.067 177.899 175.800 0.052 0.000 1.104 296 F CA 1.687 59.678 58.000 -0.015 0.000 1.232 296 F CB -0.058 38.862 39.000 -0.133 0.000 0.987 296 F HN -0.085 nan 8.300 nan 0.000 0.475 297 K N 0.188 120.626 120.400 0.065 0.000 2.113 297 K HA -0.238 4.110 4.320 0.046 0.000 0.208 297 K C 2.072 178.638 176.600 -0.058 0.000 1.047 297 K CA 1.907 58.182 56.287 -0.020 0.000 0.928 297 K CB -0.210 32.315 32.500 0.042 0.000 0.716 297 K HN 0.331 nan 8.250 nan 0.000 0.446 298 K N -0.087 120.311 120.400 -0.003 0.000 2.057 298 K HA -0.137 4.211 4.320 0.046 0.000 0.206 298 K C 1.954 178.557 176.600 0.004 0.000 1.050 298 K CA 1.260 57.555 56.287 0.014 0.000 0.935 298 K CB -0.211 32.323 32.500 0.058 0.000 0.715 298 K HN 0.072 nan 8.250 nan 0.000 0.439 299 F N 1.628 121.497 119.950 -0.135 0.000 2.126 299 F HA -0.234 4.319 4.527 0.044 0.000 0.299 299 F C 2.122 177.829 175.800 -0.154 0.000 1.096 299 F CA 1.568 59.490 58.000 -0.130 0.000 1.255 299 F CB -0.190 38.719 39.000 -0.152 0.000 0.997 299 F HN -0.024 nan 8.300 nan 0.000 0.479 300 A N -0.024 122.716 122.820 -0.132 0.000 2.015 300 A HA 0.035 4.382 4.320 0.046 0.000 0.219 300 A C 2.261 179.777 177.584 -0.112 0.000 1.163 300 A CA 1.304 53.270 52.037 -0.118 0.000 0.646 300 A CB -1.328 17.548 19.000 -0.206 0.000 0.806 300 A HN 0.477 nan 8.150 nan 0.000 0.448 301 A N 0.543 123.295 122.820 -0.114 0.000 2.014 301 A HA 0.055 4.403 4.320 0.046 0.000 0.218 301 A C 1.604 179.122 177.584 -0.110 0.000 1.163 301 A CA 0.745 52.733 52.037 -0.083 0.000 0.652 301 A CB -0.454 18.512 19.000 -0.055 0.000 0.808 301 A HN 0.764 nan 8.150 nan 0.000 0.449 302 R N 0.000 120.389 120.500 -0.185 0.000 2.786 302 R HA 0.000 4.368 4.340 0.046 0.000 0.208 302 R CA 0.000 55.983 56.100 -0.194 0.000 0.921 302 R CB 0.000 30.107 30.300 -0.322 0.000 0.687 302 R HN 0.000 nan 8.270 nan 0.000 0.535