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 2w6j_1_E DATA FIRST_RESID 9 DATA SEQUENCE TTGRIVAVIG AVVDVQFDEG LPPILNALEV QGRETRLVLE VAQHLGESTV DATA SEQUENCE RTIAMDGTEG LVRGQKVLDS GAPIRIPVGP ETLGRIMNVI GEPIDERGPI DATA SEQUENCE KTKQFAAIHA EAPEFVEMSV EQEILVTGIK VVDLLAPYAK GGKIGLFGGA DATA SEQUENCE GVGKTVLIME LINNVAKAHG GYSVFAGVGE RTREGNDLYH EMIESGVINL DATA SEQUENCE KDATSKVALV YGQMNEPPGA RARVALTGLT VAEYFRDQEG QDVLLFIDNI DATA SEQUENCE FRFTQAGSEV SALLGRIPSA VGYQPTLATD MGTMQERITT TKKGSITSVQ DATA SEQUENCE AIYVPADDLT DPAPATTFAH LDATTVLSRA IAELGIYPAV DPLDSTSRIM DATA SEQUENCE DPNIVGSEHY DVARGVQKIL QDYKSLQDIX XXXXXXXLSE EDKLTVSRAR DATA SEQUENCE KIQRFLSQPF QVAEVFTGHL GKLVPLKETI KGFQQILAGE YDHLPEQAFY DATA SEQUENCE MVGPIEEAVA KADKLA 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.825 174.700 0.208 0.000 1.109 9 T CA 0.000 62.178 62.100 0.130 0.000 1.349 9 T CB 0.000 68.960 68.868 0.154 0.000 0.612 10 T N 1.434 116.069 114.554 0.134 0.000 2.770 10 T HA 0.729 5.070 4.350 -0.015 0.000 0.283 10 T C 0.692 175.293 174.700 -0.165 0.000 0.988 10 T CA -0.288 61.830 62.100 0.030 0.000 0.957 10 T CB 1.233 70.093 68.868 -0.015 0.000 0.930 10 T HN 1.051 nan 8.240 nan 0.000 0.443 11 G N 2.255 110.719 108.800 -0.559 0.000 2.613 11 G HA2 0.739 4.690 3.960 -0.015 0.000 0.303 11 G HA3 0.739 4.690 3.960 -0.015 0.000 0.303 11 G C -0.862 173.702 174.900 -0.560 0.000 1.312 11 G CA -0.976 43.460 45.100 -1.107 0.000 1.036 11 G HN 0.614 nan 8.290 nan 0.000 0.513 12 R N -0.812 119.402 120.500 -0.476 0.000 2.628 12 R HA 0.355 4.686 4.340 -0.015 0.000 0.288 12 R C -0.656 175.525 176.300 -0.198 0.000 0.980 12 R CA -0.773 55.175 56.100 -0.254 0.000 0.891 12 R CB 2.476 32.672 30.300 -0.174 0.000 1.188 12 R HN 0.364 nan 8.270 nan 0.000 0.450 13 I N 3.219 123.710 120.570 -0.131 0.000 2.598 13 I HA -0.083 4.078 4.170 -0.015 0.000 0.284 13 I C 1.496 177.573 176.117 -0.068 0.000 1.140 13 I CA 0.167 61.417 61.300 -0.084 0.000 1.420 13 I CB 0.902 38.868 38.000 -0.056 0.000 1.387 13 I HN 0.574 nan 8.210 nan 0.000 0.553 14 V N 3.080 122.962 119.914 -0.053 0.000 3.635 14 V HA 0.569 4.680 4.120 -0.015 0.000 0.266 14 V C 0.571 176.650 176.094 -0.025 0.000 1.316 14 V CA 0.315 62.592 62.300 -0.039 0.000 1.060 14 V CB 0.166 31.967 31.823 -0.037 0.000 0.820 14 V HN 0.702 nan 8.190 nan 0.000 0.447 15 A N -0.126 122.682 122.820 -0.020 0.000 2.520 15 A HA 0.823 5.133 4.320 -0.015 0.000 0.298 15 A C -1.236 176.342 177.584 -0.010 0.000 1.051 15 A CA -0.421 51.609 52.037 -0.013 0.000 0.690 15 A CB 2.294 21.290 19.000 -0.007 0.000 1.281 15 A HN 0.535 nan 8.150 nan 0.000 0.402 16 V N 2.714 122.623 119.914 -0.009 0.000 2.447 16 V HA 0.469 4.580 4.120 -0.015 0.000 0.292 16 V C -0.879 175.212 176.094 -0.006 0.000 1.021 16 V CA 0.009 62.305 62.300 -0.007 0.000 0.850 16 V CB 1.163 32.981 31.823 -0.009 0.000 1.005 16 V HN 0.705 nan 8.190 nan 0.000 0.426 17 I N 4.677 125.244 120.570 -0.004 0.000 2.521 17 I HA 0.637 4.798 4.170 -0.015 0.000 0.277 17 I C 1.027 177.141 176.117 -0.004 0.000 1.054 17 I CA 0.081 61.378 61.300 -0.004 0.000 1.117 17 I CB 1.333 39.330 38.000 -0.004 0.000 1.217 17 I HN 0.837 nan 8.210 nan 0.000 0.469 18 G N 4.580 113.377 108.800 -0.005 0.000 2.611 18 G HA2 -0.343 3.608 3.960 -0.015 0.000 0.301 18 G HA3 -0.343 3.608 3.960 -0.015 0.000 0.301 18 G C 0.785 175.683 174.900 -0.004 0.000 1.233 18 G CA 0.364 45.461 45.100 -0.005 0.000 0.993 18 G HN 0.860 nan 8.290 nan 0.000 0.553 19 A N -0.602 122.215 122.820 -0.004 0.000 2.291 19 A HA 0.579 4.890 4.320 -0.015 0.000 0.220 19 A C 0.663 178.247 177.584 0.001 0.000 1.262 19 A CA 1.295 53.331 52.037 -0.002 0.000 0.867 19 A CB -0.139 18.858 19.000 -0.003 0.000 0.888 19 A HN 1.431 nan 8.150 nan 0.000 0.487 20 V N 0.651 120.566 119.914 0.001 0.000 2.417 20 V HA 0.432 4.543 4.120 -0.015 0.000 0.291 20 V C -0.583 175.514 176.094 0.005 0.000 1.024 20 V CA -0.473 61.830 62.300 0.004 0.000 0.861 20 V CB 1.510 33.334 31.823 0.002 0.000 0.985 20 V HN 0.070 nan 8.190 nan 0.000 0.436 21 V N 3.771 123.691 119.914 0.011 0.000 2.531 21 V HA 0.492 4.603 4.120 -0.015 0.000 0.301 21 V C -0.919 175.186 176.094 0.018 0.000 1.034 21 V CA -0.767 61.538 62.300 0.010 0.000 0.865 21 V CB 2.113 33.942 31.823 0.010 0.000 0.995 21 V HN 0.809 nan 8.190 nan 0.000 0.424 22 D N 3.182 123.588 120.400 0.011 0.000 2.177 22 D HA 0.634 5.265 4.640 -0.015 0.000 0.247 22 D C -0.550 175.753 176.300 0.005 0.000 1.063 22 D CA -0.089 53.920 54.000 0.017 0.000 0.867 22 D CB 2.288 43.093 40.800 0.009 0.000 1.168 22 D HN 0.285 nan 8.370 nan 0.000 0.445 23 V N 1.800 121.731 119.914 0.028 0.000 2.638 23 V HA 0.310 4.421 4.120 -0.015 0.000 0.306 23 V C -0.216 175.870 176.094 -0.013 0.000 1.052 23 V CA -0.947 61.337 62.300 -0.025 0.000 0.885 23 V CB 1.913 33.745 31.823 0.016 0.000 0.999 23 V HN 0.395 nan 8.190 nan 0.000 0.424 24 Q N 2.782 122.498 119.800 -0.140 0.000 2.271 24 Q HA 0.647 4.978 4.340 -0.015 0.000 0.258 24 Q C -1.877 173.972 176.000 -0.251 0.000 0.936 24 Q CA -0.437 55.314 55.803 -0.086 0.000 0.909 24 Q CB 1.346 30.041 28.738 -0.072 0.000 1.253 24 Q HN 0.642 nan 8.270 nan 0.000 0.440 25 F N 2.019 121.934 119.950 -0.057 0.000 2.495 25 F HA 0.241 4.768 4.527 0.000 0.000 0.327 25 F C 0.741 176.514 175.800 -0.044 0.000 1.103 25 F CA -0.695 57.275 58.000 -0.051 0.000 0.949 25 F CB 1.740 40.702 39.000 -0.062 0.000 1.142 25 F HN 0.628 nan 8.300 nan 0.000 0.457 26 D N 0.831 121.297 120.400 0.110 0.000 2.149 26 D HA -0.066 4.565 4.640 -0.015 0.000 0.201 26 D C 1.194 177.532 176.300 0.065 0.000 0.972 26 D CA 1.331 55.365 54.000 0.058 0.000 0.835 26 D CB 0.424 41.238 40.800 0.024 0.000 0.966 26 D HN 0.509 nan 8.370 nan 0.000 0.476 27 E N 0.110 120.364 120.200 0.091 0.000 3.686 27 E HA 0.338 4.679 4.350 -0.015 0.000 0.357 27 E C 0.767 177.387 176.600 0.033 0.000 0.562 27 E CA -0.309 56.123 56.400 0.053 0.000 2.008 27 E CB -0.691 29.036 29.700 0.045 0.000 2.161 27 E HN -0.010 nan 8.360 nan 0.000 0.464 28 G N 1.281 110.084 108.800 0.005 0.000 2.378 28 G HA2 0.357 4.308 3.960 -0.015 0.000 0.255 28 G HA3 0.357 4.308 3.960 -0.015 0.000 0.255 28 G C -0.392 174.431 174.900 -0.128 0.000 1.270 28 G CA -0.267 44.808 45.100 -0.042 0.000 0.876 28 G HN -0.051 nan 8.290 nan 0.000 0.521 29 L N 4.028 125.145 121.223 -0.176 0.000 2.395 29 L HA 0.333 4.664 4.340 -0.015 0.000 0.269 29 L C -1.473 175.181 176.870 -0.360 0.000 1.133 29 L CA -1.498 53.115 54.840 -0.378 0.000 0.812 29 L CB 1.122 42.919 42.059 -0.437 0.000 1.125 29 L HN 0.371 nan 8.230 nan 0.000 0.452 30 P HA 0.167 nan 4.420 nan 0.000 0.271 30 P C -2.656 174.633 177.300 -0.017 0.000 1.226 30 P CA -1.327 61.587 63.100 -0.309 0.000 0.765 30 P CB 0.086 31.534 31.700 -0.420 0.000 0.835 31 P HA 0.067 nan 4.420 nan 0.000 0.268 31 P C 0.567 177.860 177.300 -0.013 0.000 1.208 31 P CA 0.106 63.216 63.100 0.017 0.000 0.777 31 P CB 0.572 32.241 31.700 -0.051 0.000 0.875 32 I N 2.846 123.347 120.570 -0.116 0.000 2.826 32 I HA -0.184 3.977 4.170 -0.015 0.000 0.295 32 I C 1.585 177.623 176.117 -0.131 0.000 1.213 32 I CA 0.793 62.024 61.300 -0.115 0.000 1.436 32 I CB -0.419 37.476 38.000 -0.175 0.000 1.348 32 I HN 0.466 nan 8.210 nan 0.000 0.570 33 L N 1.896 123.036 121.223 -0.139 0.000 3.558 33 L HA -0.238 4.093 4.340 -0.015 0.000 0.422 33 L C 0.299 177.102 176.870 -0.111 0.000 0.740 33 L CA 0.113 54.818 54.840 -0.225 0.000 2.578 33 L CB -1.458 40.349 42.059 -0.421 0.000 1.116 33 L HN 0.666 nan 8.230 nan 0.000 0.626 34 N N 1.488 120.150 118.700 -0.063 0.000 2.454 34 N HA 0.434 5.165 4.740 -0.015 0.000 0.254 34 N C 0.305 175.813 175.510 -0.003 0.000 1.228 34 N CA 0.995 54.027 53.050 -0.030 0.000 0.900 34 N CB 0.820 39.280 38.487 -0.045 0.000 1.089 34 N HN 0.321 nan 8.380 nan 0.000 0.449 35 A N 2.842 125.670 122.820 0.014 0.000 2.366 35 A HA 0.489 4.800 4.320 -0.015 0.000 0.272 35 A C -0.327 177.276 177.584 0.030 0.000 1.135 35 A CA -0.419 51.635 52.037 0.028 0.000 0.804 35 A CB -0.067 18.951 19.000 0.030 0.000 1.064 35 A HN 0.635 nan 8.150 nan 0.000 0.499 36 L N 2.227 123.480 121.223 0.049 0.000 2.334 36 L HA 0.496 4.827 4.340 -0.015 0.000 0.276 36 L C -0.200 176.703 176.870 0.055 0.000 1.014 36 L CA -0.724 54.161 54.840 0.076 0.000 0.815 36 L CB 1.705 43.844 42.059 0.134 0.000 1.268 36 L HN 0.576 nan 8.230 nan 0.000 0.428 37 E N 2.728 122.957 120.200 0.049 0.000 2.113 37 E HA 0.279 4.620 4.350 -0.015 0.000 0.273 37 E C -0.761 175.852 176.600 0.022 0.000 0.924 37 E CA -0.580 55.836 56.400 0.026 0.000 0.764 37 E CB 2.416 32.124 29.700 0.013 0.000 1.104 37 E HN 0.228 nan 8.360 nan 0.000 0.406 38 V N 4.274 124.195 119.914 0.013 0.000 2.521 38 V HA -0.031 4.080 4.120 -0.015 0.000 0.286 38 V C 0.680 176.771 176.094 -0.005 0.000 1.034 38 V CA -0.266 62.035 62.300 0.001 0.000 1.045 38 V CB 0.626 32.449 31.823 -0.001 0.000 0.974 38 V HN 0.467 nan 8.190 nan 0.000 0.480 39 Q N 2.547 122.339 119.800 -0.013 0.000 2.306 39 Q HA 0.418 4.749 4.340 -0.015 0.000 0.241 39 Q C 1.048 177.039 176.000 -0.015 0.000 0.948 39 Q CA 0.508 56.303 55.803 -0.014 0.000 0.886 39 Q CB 1.177 29.904 28.738 -0.018 0.000 1.227 39 Q HN 1.167 nan 8.270 nan 0.000 0.457 40 G N 2.117 110.910 108.800 -0.012 0.000 2.324 40 G HA2 -0.284 3.667 3.960 -0.015 0.000 0.292 40 G HA3 -0.284 3.667 3.960 -0.015 0.000 0.292 40 G C -0.222 174.672 174.900 -0.010 0.000 1.079 40 G CA 0.262 45.355 45.100 -0.012 0.000 1.026 40 G HN 0.441 nan 8.290 nan 0.000 0.506 41 R N -1.225 119.271 120.500 -0.008 0.000 2.668 41 R HA 0.392 4.723 4.340 -0.015 0.000 0.272 41 R C 1.112 177.410 176.300 -0.004 0.000 1.019 41 R CA -0.649 55.448 56.100 -0.006 0.000 0.894 41 R CB 1.219 31.516 30.300 -0.005 0.000 1.228 41 R HN 0.269 nan 8.270 nan 0.000 0.460 42 E N 0.329 120.527 120.200 -0.003 0.000 2.017 42 E HA -0.145 4.196 4.350 -0.015 0.000 0.193 42 E C 0.803 177.402 176.600 -0.001 0.000 0.997 42 E CA 1.882 58.281 56.400 -0.002 0.000 0.804 42 E CB 0.037 29.736 29.700 -0.001 0.000 0.757 42 E HN 0.658 nan 8.360 nan 0.000 0.448 43 T N -1.223 113.331 114.554 0.000 0.000 2.888 43 T HA 0.337 4.678 4.350 -0.015 0.000 0.283 43 T C 0.103 174.804 174.700 0.001 0.000 1.013 43 T CA -0.950 61.151 62.100 0.001 0.000 0.938 43 T CB 1.377 70.247 68.868 0.003 0.000 1.298 43 T HN -0.053 nan 8.240 nan 0.000 0.580 44 R N 0.137 120.638 120.500 0.003 0.000 2.254 44 R HA 0.523 4.854 4.340 -0.015 0.000 0.318 44 R C -1.394 174.910 176.300 0.006 0.000 1.031 44 R CA -0.781 55.321 56.100 0.003 0.000 0.905 44 R CB 0.300 30.601 30.300 0.002 0.000 1.050 44 R HN 0.530 nan 8.270 nan 0.000 0.456 45 L N 6.115 127.342 121.223 0.006 0.000 2.318 45 L HA 0.366 4.697 4.340 -0.015 0.000 0.277 45 L C -1.363 175.516 176.870 0.014 0.000 1.008 45 L CA -0.517 54.328 54.840 0.009 0.000 0.846 45 L CB 1.746 43.809 42.059 0.007 0.000 1.220 45 L HN 0.363 nan 8.230 nan 0.000 0.423 46 V N 6.305 126.230 119.914 0.018 0.000 2.439 46 V HA 0.464 4.575 4.120 -0.015 0.000 0.282 46 V C 0.027 176.139 176.094 0.030 0.000 1.039 46 V CA -0.531 61.784 62.300 0.025 0.000 0.913 46 V CB 1.593 33.431 31.823 0.026 0.000 0.983 46 V HN 0.570 nan 8.190 nan 0.000 0.460 47 L N 4.254 125.499 121.223 0.037 0.000 2.333 47 L HA 0.591 4.922 4.340 -0.015 0.000 0.280 47 L C -0.013 176.885 176.870 0.045 0.000 1.004 47 L CA -0.345 54.520 54.840 0.041 0.000 0.820 47 L CB 1.801 43.889 42.059 0.048 0.000 1.247 47 L HN 0.633 nan 8.230 nan 0.000 0.416 48 E N 2.597 122.822 120.200 0.041 0.000 2.146 48 E HA 0.330 4.671 4.350 -0.015 0.000 0.282 48 E C -0.915 175.699 176.600 0.025 0.000 0.989 48 E CA -0.778 55.643 56.400 0.035 0.000 0.799 48 E CB 1.745 31.475 29.700 0.050 0.000 1.088 48 E HN 0.343 nan 8.360 nan 0.000 0.397 49 V N 4.165 124.089 119.914 0.017 0.000 2.529 49 V HA 0.067 4.178 4.120 -0.015 0.000 0.292 49 V C 0.908 177.003 176.094 0.001 0.000 1.028 49 V CA 0.945 63.261 62.300 0.026 0.000 1.074 49 V CB 0.837 32.681 31.823 0.036 0.000 0.958 49 V HN 0.892 nan 8.190 nan 0.000 0.481 50 A N 4.123 126.954 122.820 0.019 0.000 2.070 50 A HA 0.339 4.650 4.320 -0.015 0.000 0.202 50 A C 0.680 178.268 177.584 0.005 0.000 1.277 50 A CA 0.169 52.204 52.037 -0.003 0.000 0.872 50 A CB 0.421 19.422 19.000 0.002 0.000 0.933 50 A HN 0.759 nan 8.150 nan 0.000 0.475 51 Q N -0.795 119.038 119.800 0.055 0.000 2.418 51 Q HA 0.361 4.692 4.340 -0.015 0.000 0.282 51 Q C -1.688 174.441 176.000 0.215 0.000 1.044 51 Q CA -0.573 55.276 55.803 0.076 0.000 0.813 51 Q CB 1.890 30.659 28.738 0.052 0.000 1.428 51 Q HN 0.616 nan 8.270 nan 0.000 0.402 52 H N 2.171 121.232 119.070 -0.015 0.000 2.597 52 H HA 0.236 4.786 4.556 -0.010 0.000 0.303 52 H C 0.592 175.919 175.328 -0.000 0.000 1.057 52 H CA -0.251 55.792 56.048 -0.008 0.000 1.261 52 H CB 1.029 30.780 29.762 -0.018 0.000 1.397 52 H HN 0.437 nan 8.280 nan 0.000 0.461 53 L N 2.890 124.165 121.223 0.087 0.000 2.492 53 L HA 0.136 4.467 4.340 -0.015 0.000 0.223 53 L C 1.224 178.116 176.870 0.037 0.000 1.132 53 L CA 0.487 55.357 54.840 0.050 0.000 0.850 53 L CB -0.102 41.977 42.059 0.032 0.000 0.966 53 L HN 0.886 nan 8.230 nan 0.000 0.454 54 G N 0.288 109.109 108.800 0.034 0.000 2.712 54 G HA2 -0.192 3.759 3.960 -0.015 0.000 0.683 54 G HA3 -0.192 3.759 3.960 -0.015 0.000 0.683 54 G C -0.001 174.902 174.900 0.005 0.000 1.320 54 G CA -0.430 44.682 45.100 0.020 0.000 0.847 54 G HN 0.337 nan 8.290 nan 0.000 0.553 55 E N -0.876 119.326 120.200 0.004 0.000 2.328 55 E HA -0.201 4.140 4.350 -0.015 0.000 0.233 55 E C 1.096 177.696 176.600 -0.001 0.000 1.219 55 E CA 1.110 57.511 56.400 0.001 0.000 0.717 55 E CB -1.509 28.192 29.700 0.002 0.000 1.210 55 E HN 2.006 nan 8.360 nan 0.000 0.381 56 S N -2.381 113.314 115.700 -0.008 0.000 3.380 56 S HA -0.208 4.253 4.470 -0.015 0.000 0.300 56 S C 0.200 174.811 174.600 0.019 0.000 1.255 56 S CA 1.522 59.721 58.200 -0.001 0.000 0.963 56 S CB -0.936 62.277 63.200 0.022 0.000 1.106 56 S HN 0.463 nan 8.310 nan 0.000 0.629 57 T N 1.664 116.216 114.554 -0.004 0.000 2.823 57 T HA 0.631 4.972 4.350 -0.015 0.000 0.279 57 T C 0.212 174.910 174.700 -0.003 0.000 0.998 57 T CA -0.249 61.862 62.100 0.019 0.000 0.994 57 T CB 1.843 70.718 68.868 0.012 0.000 0.960 57 T HN 0.535 nan 8.240 nan 0.000 0.448 58 V N 1.497 121.435 119.914 0.041 0.000 2.667 58 V HA 0.768 4.879 4.120 -0.015 0.000 0.308 58 V C -0.279 175.856 176.094 0.068 0.000 1.048 58 V CA -1.361 60.964 62.300 0.042 0.000 0.928 58 V CB 1.688 33.533 31.823 0.037 0.000 1.004 58 V HN 0.838 nan 8.190 nan 0.000 0.444 59 R N 2.171 122.711 120.500 0.067 0.000 2.346 59 R HA 0.733 5.064 4.340 -0.015 0.000 0.311 59 R C -0.160 176.171 176.300 0.052 0.000 0.983 59 R CA 0.292 56.422 56.100 0.050 0.000 0.880 59 R CB 1.546 31.868 30.300 0.037 0.000 1.100 59 R HN 1.175 nan 8.270 nan 0.000 0.453 60 T N 2.083 116.663 114.554 0.044 0.000 2.916 60 T HA 0.534 4.874 4.350 -0.015 0.000 0.292 60 T C 0.086 174.802 174.700 0.026 0.000 1.055 60 T CA -1.022 61.102 62.100 0.040 0.000 1.009 60 T CB 1.084 69.984 68.868 0.053 0.000 1.118 60 T HN 0.577 nan 8.240 nan 0.000 0.497 61 I N 0.287 120.871 120.570 0.023 0.000 2.377 61 I HA 0.812 4.973 4.170 -0.015 0.000 0.293 61 I C 0.187 176.317 176.117 0.021 0.000 0.987 61 I CA -1.395 59.914 61.300 0.017 0.000 1.185 61 I CB 1.211 39.218 38.000 0.011 0.000 1.341 61 I HN 0.865 nan 8.210 nan 0.000 0.455 62 A N 6.893 129.722 122.820 0.016 0.000 2.354 62 A HA 0.506 4.816 4.320 -0.015 0.000 0.269 62 A C 0.804 178.398 177.584 0.017 0.000 1.109 62 A CA -0.603 51.443 52.037 0.016 0.000 0.800 62 A CB 0.754 19.761 19.000 0.011 0.000 1.045 62 A HN 0.889 nan 8.150 nan 0.000 0.489 63 M N 0.586 120.198 119.600 0.020 0.000 2.502 63 M HA 0.151 4.622 4.480 -0.015 0.000 0.243 63 M C -0.022 176.289 176.300 0.017 0.000 1.130 63 M CA 0.721 56.034 55.300 0.021 0.000 1.055 63 M CB -0.875 31.742 32.600 0.027 0.000 1.457 63 M HN 0.792 nan 8.290 nan 0.000 0.488 64 D N -1.030 119.378 120.400 0.013 0.000 2.744 64 D HA 0.494 5.125 4.640 -0.015 0.000 0.304 64 D C -0.443 175.861 176.300 0.007 0.000 1.179 64 D CA -0.222 53.784 54.000 0.011 0.000 1.024 64 D CB 1.362 42.168 40.800 0.011 0.000 1.453 64 D HN 0.102 nan 8.370 nan 0.000 0.529 65 G N -1.027 107.776 108.800 0.005 0.000 2.559 65 G HA2 0.325 4.276 3.960 -0.015 0.000 0.235 65 G HA3 0.325 4.276 3.960 -0.015 0.000 0.235 65 G C 0.739 175.640 174.900 0.002 0.000 1.266 65 G CA 0.578 45.679 45.100 0.002 0.000 0.847 65 G HN 0.420 nan 8.290 nan 0.000 0.583 66 T N -1.683 112.871 114.554 -0.000 0.000 3.085 66 T HA 0.179 4.520 4.350 -0.015 0.000 0.264 66 T C 0.705 175.403 174.700 -0.003 0.000 1.019 66 T CA -0.041 62.059 62.100 -0.001 0.000 0.910 66 T CB 0.090 68.957 68.868 -0.001 0.000 1.059 66 T HN 0.665 nan 8.240 nan 0.000 0.542 67 E N 1.957 122.155 120.200 -0.003 0.000 2.415 67 E HA 0.287 4.628 4.350 -0.015 0.000 0.262 67 E C 1.204 177.801 176.600 -0.005 0.000 1.038 67 E CA 0.648 57.046 56.400 -0.004 0.000 0.921 67 E CB 0.031 29.729 29.700 -0.003 0.000 0.950 67 E HN 0.459 nan 8.360 nan 0.000 0.438 68 G N 2.186 110.982 108.800 -0.006 0.000 2.179 68 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.260 68 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.260 68 G C 0.291 175.185 174.900 -0.009 0.000 0.977 68 G CA 0.322 45.418 45.100 -0.007 0.000 0.641 68 G HN 0.471 nan 8.290 nan 0.000 0.533 69 L N 0.804 122.021 121.223 -0.010 0.000 2.426 69 L HA 0.516 4.847 4.340 -0.015 0.000 0.271 69 L C 0.604 177.465 176.870 -0.015 0.000 1.169 69 L CA -0.499 54.333 54.840 -0.013 0.000 0.836 69 L CB 1.308 43.360 42.059 -0.012 0.000 1.112 69 L HN -0.005 nan 8.230 nan 0.000 0.465 70 V N 3.276 123.179 119.914 -0.019 0.000 2.628 70 V HA 0.388 4.499 4.120 -0.015 0.000 0.306 70 V C 0.089 176.167 176.094 -0.027 0.000 1.045 70 V CA -0.954 61.333 62.300 -0.021 0.000 0.905 70 V CB 1.916 33.727 31.823 -0.021 0.000 0.997 70 V HN 0.665 nan 8.190 nan 0.000 0.436 71 R N 2.180 122.664 120.500 -0.027 0.000 2.449 71 R HA 0.441 4.772 4.340 -0.015 0.000 0.296 71 R C 1.249 177.525 176.300 -0.039 0.000 1.047 71 R CA 0.998 57.078 56.100 -0.033 0.000 1.018 71 R CB 0.234 30.517 30.300 -0.028 0.000 0.962 71 R HN 1.197 nan 8.270 nan 0.000 0.428 72 G N 1.801 110.570 108.800 -0.052 0.000 2.213 72 G HA2 -0.307 3.644 3.960 -0.015 0.000 0.226 72 G HA3 -0.307 3.644 3.960 -0.015 0.000 0.226 72 G C 0.186 175.048 174.900 -0.063 0.000 0.992 72 G CA -0.200 44.865 45.100 -0.059 0.000 0.632 72 G HN 0.586 nan 8.290 nan 0.000 0.511 73 Q N 0.880 120.646 119.800 -0.056 0.000 2.286 73 Q HA 0.414 4.745 4.340 -0.015 0.000 0.290 73 Q C 0.264 176.221 176.000 -0.072 0.000 1.049 73 Q CA 0.298 56.069 55.803 -0.052 0.000 0.923 73 Q CB 0.299 29.014 28.738 -0.040 0.000 1.183 73 Q HN 0.279 nan 8.270 nan 0.000 0.383 74 K N 1.643 122.003 120.400 -0.066 0.000 2.326 74 K HA 0.303 4.614 4.320 -0.015 0.000 0.275 74 K C -1.230 175.326 176.600 -0.073 0.000 1.018 74 K CA -0.076 56.162 56.287 -0.081 0.000 0.962 74 K CB 1.223 33.687 32.500 -0.060 0.000 0.953 74 K HN 0.325 nan 8.250 nan 0.000 0.475 75 V N 4.122 123.975 119.914 -0.103 0.000 2.577 75 V HA 0.297 4.408 4.120 -0.015 0.000 0.303 75 V C -1.131 174.966 176.094 0.004 0.000 1.042 75 V CA -1.012 61.255 62.300 -0.054 0.000 0.872 75 V CB 1.811 33.589 31.823 -0.075 0.000 0.998 75 V HN 0.551 nan 8.190 nan 0.000 0.423 76 L N 3.855 125.116 121.223 0.062 0.000 2.282 76 L HA 0.589 4.920 4.340 -0.015 0.000 0.288 76 L C -0.419 176.540 176.870 0.150 0.000 1.033 76 L CA -0.088 54.814 54.840 0.103 0.000 0.807 76 L CB 1.543 43.630 42.059 0.047 0.000 1.209 76 L HN 0.767 nan 8.230 nan 0.000 0.423 77 D N 2.449 122.971 120.400 0.204 0.000 2.371 77 D HA 0.030 4.661 4.640 -0.015 0.000 0.256 77 D C 1.244 177.565 176.300 0.034 0.000 1.193 77 D CA 0.234 54.290 54.000 0.094 0.000 0.881 77 D CB 1.363 42.158 40.800 -0.008 0.000 1.143 77 D HN 0.616 nan 8.370 nan 0.000 0.473 78 S N 2.803 118.511 115.700 0.013 0.000 2.428 78 S HA 0.096 4.557 4.470 -0.015 0.000 0.230 78 S C 1.718 176.308 174.600 -0.018 0.000 1.014 78 S CA 0.695 58.891 58.200 -0.006 0.000 0.957 78 S CB -0.112 63.081 63.200 -0.012 0.000 0.784 78 S HN 0.924 nan 8.310 nan 0.000 0.499 79 G N 0.263 109.048 108.800 -0.024 0.000 2.176 79 G HA2 0.159 4.110 3.960 -0.015 0.000 0.232 79 G HA3 0.159 4.110 3.960 -0.015 0.000 0.232 79 G C 0.110 174.996 174.900 -0.024 0.000 0.986 79 G CA -0.205 44.878 45.100 -0.029 0.000 0.643 79 G HN 1.556 nan 8.290 nan 0.000 0.522 80 A N -0.809 122.001 122.820 -0.018 0.000 2.599 80 A HA 0.914 5.225 4.320 -0.015 0.000 0.290 80 A C -3.003 174.585 177.584 0.007 0.000 1.101 80 A CA -0.744 51.290 52.037 -0.005 0.000 0.674 80 A CB 1.017 20.018 19.000 0.001 0.000 1.277 80 A HN 0.086 nan 8.150 nan 0.000 0.419 81 P HA 0.297 nan 4.420 nan 0.000 0.272 81 P C -0.319 177.027 177.300 0.076 0.000 1.254 81 P CA -0.224 62.917 63.100 0.068 0.000 0.795 81 P CB 0.175 31.956 31.700 0.134 0.000 1.022 82 I N 0.652 121.285 120.570 0.105 0.000 2.906 82 I HA -0.116 4.045 4.170 -0.015 0.000 0.301 82 I C 1.148 177.303 176.117 0.064 0.000 1.221 82 I CA 1.102 62.446 61.300 0.073 0.000 1.435 82 I CB -0.242 37.805 38.000 0.077 0.000 1.345 82 I HN 0.133 nan 8.210 nan 0.000 0.558 83 R N 6.736 127.263 120.500 0.045 0.000 2.494 83 R HA 0.663 4.994 4.340 -0.015 0.000 0.305 83 R C -0.882 175.491 176.300 0.122 0.000 0.959 83 R CA -0.802 55.340 56.100 0.070 0.000 0.864 83 R CB 1.759 32.082 30.300 0.037 0.000 1.159 83 R HN 0.552 nan 8.270 nan 0.000 0.446 84 I N -0.457 120.217 120.570 0.173 0.000 2.846 84 I HA 0.615 4.776 4.170 -0.015 0.000 0.307 84 I C -2.670 173.564 176.117 0.195 0.000 1.053 84 I CA -3.314 58.099 61.300 0.188 0.000 1.050 84 I CB 1.709 39.750 38.000 0.069 0.000 1.239 84 I HN 0.335 nan 8.210 nan 0.000 0.439 85 P HA 0.206 nan 4.420 nan 0.000 0.267 85 P C -0.858 176.246 177.300 -0.327 0.000 1.209 85 P CA -0.098 62.792 63.100 -0.350 0.000 0.763 85 P CB 0.599 32.137 31.700 -0.269 0.000 0.816 86 V N 1.186 120.813 119.914 -0.478 0.000 2.656 86 V HA 1.029 5.140 4.120 -0.015 0.000 0.307 86 V C 0.094 175.589 176.094 -0.998 0.000 1.051 86 V CA -0.318 61.631 62.300 -0.586 0.000 0.893 86 V CB 1.480 33.057 31.823 -0.410 0.000 0.999 86 V HN 0.876 nan 8.190 nan 0.000 0.426 87 G N 3.800 111.844 108.800 -1.261 0.000 2.369 87 G HA2 0.306 4.257 3.960 -0.015 0.000 0.293 87 G HA3 0.306 4.257 3.960 -0.015 0.000 0.293 87 G C -2.741 171.838 174.900 -0.535 0.000 1.301 87 G CA 0.099 44.416 45.100 -1.305 0.000 0.913 87 G HN 0.546 nan 8.290 nan 0.000 0.540 88 P HA -0.022 nan 4.420 nan 0.000 0.219 88 P C 1.029 178.303 177.300 -0.044 0.000 1.146 88 P CA 1.401 64.537 63.100 0.059 0.000 0.808 88 P CB 0.162 31.899 31.700 0.061 0.000 0.779 89 E N -0.534 119.596 120.200 -0.117 0.000 2.478 89 E HA -0.076 4.265 4.350 -0.015 0.000 0.198 89 E C 1.866 178.405 176.600 -0.102 0.000 1.046 89 E CA 1.284 57.619 56.400 -0.109 0.000 0.870 89 E CB -1.007 28.615 29.700 -0.130 0.000 0.818 89 E HN 0.439 nan 8.360 nan 0.000 0.527 90 T N -1.631 112.864 114.554 -0.098 0.000 3.023 90 T HA 0.023 4.364 4.350 -0.015 0.000 0.266 90 T C 0.896 175.583 174.700 -0.022 0.000 1.093 90 T CA -0.031 62.031 62.100 -0.063 0.000 1.129 90 T CB -0.192 68.639 68.868 -0.061 0.000 0.899 90 T HN 0.007 nan 8.240 nan 0.000 0.491 91 L N 2.196 123.407 121.223 -0.020 0.000 2.534 91 L HA 0.409 4.740 4.340 -0.015 0.000 0.271 91 L C 1.668 178.504 176.870 -0.057 0.000 1.178 91 L CA 0.890 55.690 54.840 -0.067 0.000 0.907 91 L CB 0.004 41.938 42.059 -0.208 0.000 1.164 91 L HN 0.607 nan 8.230 nan 0.000 0.482 92 G N 2.129 110.909 108.800 -0.034 0.000 2.195 92 G HA2 -0.198 3.752 3.960 -0.015 0.000 0.246 92 G HA3 -0.198 3.752 3.960 -0.015 0.000 0.246 92 G C 0.353 175.264 174.900 0.018 0.000 0.984 92 G CA -0.499 44.595 45.100 -0.010 0.000 0.633 92 G HN 0.464 nan 8.290 nan 0.000 0.525 93 R N -0.007 120.479 120.500 -0.024 0.000 2.643 93 R HA 0.751 5.082 4.340 -0.015 0.000 0.272 93 R C 0.233 176.453 176.300 -0.134 0.000 0.995 93 R CA -0.823 55.241 56.100 -0.060 0.000 1.032 93 R CB 0.814 31.074 30.300 -0.066 0.000 1.126 93 R HN 0.330 nan 8.270 nan 0.000 0.505 94 I N 2.987 123.423 120.570 -0.223 0.000 2.362 94 I HA 0.387 4.548 4.170 -0.015 0.000 0.289 94 I C 0.446 176.436 176.117 -0.212 0.000 0.994 94 I CA -0.661 60.438 61.300 -0.336 0.000 1.158 94 I CB 1.373 39.034 38.000 -0.565 0.000 1.315 94 I HN 0.407 nan 8.210 nan 0.000 0.451 95 M N 4.484 123.989 119.600 -0.159 0.000 2.724 95 M HA 0.614 5.085 4.480 -0.015 0.000 0.310 95 M C -0.863 175.416 176.300 -0.035 0.000 1.217 95 M CA -0.693 54.561 55.300 -0.077 0.000 0.894 95 M CB 1.984 34.557 32.600 -0.045 0.000 1.719 95 M HN 0.502 nan 8.290 nan 0.000 0.479 96 N N 0.815 119.516 118.700 0.001 0.000 2.495 96 N HA 0.218 4.949 4.740 -0.015 0.000 0.294 96 N C 0.515 176.047 175.510 0.036 0.000 1.276 96 N CA -0.737 52.334 53.050 0.036 0.000 0.973 96 N CB 0.233 38.742 38.487 0.038 0.000 1.143 96 N HN 0.627 nan 8.380 nan 0.000 0.589 97 V N -0.399 119.541 119.914 0.044 0.000 2.469 97 V HA -0.132 3.979 4.120 -0.015 0.000 0.251 97 V C 1.617 177.729 176.094 0.031 0.000 1.064 97 V CA 1.880 64.202 62.300 0.037 0.000 1.066 97 V CB -0.853 30.993 31.823 0.039 0.000 0.667 97 V HN 0.656 nan 8.190 nan 0.000 0.461 98 I N -2.272 118.317 120.570 0.032 0.000 3.812 98 I HA 0.505 4.666 4.170 -0.015 0.000 0.320 98 I C 1.375 177.515 176.117 0.038 0.000 1.276 98 I CA 0.679 61.998 61.300 0.033 0.000 1.164 98 I CB -0.267 37.749 38.000 0.028 0.000 1.009 98 I HN 0.328 nan 8.210 nan 0.000 0.431 99 G N 1.115 109.936 108.800 0.036 0.000 2.157 99 G HA2 -0.243 3.708 3.960 -0.015 0.000 0.248 99 G HA3 -0.243 3.708 3.960 -0.015 0.000 0.248 99 G C -0.104 174.819 174.900 0.038 0.000 0.979 99 G CA -0.093 45.033 45.100 0.043 0.000 0.650 99 G HN 0.621 nan 8.290 nan 0.000 0.529 100 E N 1.970 122.185 120.200 0.025 0.000 2.338 100 E HA 0.324 4.665 4.350 -0.015 0.000 0.272 100 E C -2.073 174.524 176.600 -0.006 0.000 1.029 100 E CA -1.555 54.854 56.400 0.015 0.000 0.872 100 E CB 1.089 30.796 29.700 0.012 0.000 1.015 100 E HN 0.217 nan 8.360 nan 0.000 0.417 101 P HA -0.011 nan 4.420 nan 0.000 0.271 101 P C 0.108 177.381 177.300 -0.044 0.000 1.216 101 P CA 0.522 63.598 63.100 -0.040 0.000 0.771 101 P CB 0.345 32.025 31.700 -0.033 0.000 0.864 102 I N -0.717 119.807 120.570 -0.076 0.000 4.102 102 I HA 0.238 4.399 4.170 -0.015 0.000 0.325 102 I C 0.193 176.240 176.117 -0.117 0.000 1.471 102 I CA -0.266 60.993 61.300 -0.069 0.000 1.133 102 I CB 0.084 38.062 38.000 -0.036 0.000 1.184 102 I HN 0.025 nan 8.210 nan 0.000 0.451 103 D N 0.518 120.827 120.400 -0.152 0.000 2.363 103 D HA 0.019 4.650 4.640 -0.015 0.000 0.214 103 D C 0.351 176.604 176.300 -0.078 0.000 1.093 103 D CA -0.133 53.750 54.000 -0.196 0.000 0.837 103 D CB -0.203 40.422 40.800 -0.292 0.000 0.948 103 D HN 0.469 nan 8.370 nan 0.000 0.507 104 E N -0.232 119.941 120.200 -0.046 0.000 2.440 104 E HA -0.268 4.073 4.350 -0.015 0.000 0.246 104 E C 0.456 177.055 176.600 -0.002 0.000 1.165 104 E CA 0.240 56.632 56.400 -0.013 0.000 0.726 104 E CB -1.116 28.586 29.700 0.003 0.000 1.271 104 E HN 0.430 nan 8.360 nan 0.000 0.397 105 R N -0.313 120.181 120.500 -0.011 0.000 2.437 105 R HA 0.265 4.596 4.340 -0.015 0.000 0.257 105 R C 0.898 177.195 176.300 -0.005 0.000 0.927 105 R CA 0.375 56.474 56.100 -0.001 0.000 1.078 105 R CB 1.282 31.583 30.300 0.002 0.000 1.161 105 R HN 0.321 nan 8.270 nan 0.000 0.529 106 G N 1.752 110.547 108.800 -0.008 0.000 2.631 106 G HA2 -0.179 3.772 3.960 -0.015 0.000 0.504 106 G HA3 -0.179 3.772 3.960 -0.015 0.000 0.504 106 G C -2.690 172.206 174.900 -0.007 0.000 1.306 106 G CA -1.319 43.778 45.100 -0.004 0.000 0.897 106 G HN -0.063 nan 8.290 nan 0.000 0.520 107 P HA 0.356 nan 4.420 nan 0.000 0.267 107 P C 0.175 177.469 177.300 -0.010 0.000 1.200 107 P CA -0.044 63.061 63.100 0.007 0.000 0.772 107 P CB 0.318 32.031 31.700 0.021 0.000 0.855 108 I N 3.092 123.652 120.570 -0.016 0.000 2.294 108 I HA 0.090 4.251 4.170 -0.015 0.000 0.295 108 I C 0.730 176.795 176.117 -0.087 0.000 1.098 108 I CA -0.104 61.162 61.300 -0.057 0.000 1.277 108 I CB -0.034 37.922 38.000 -0.073 0.000 1.434 108 I HN 0.108 nan 8.210 nan 0.000 0.498 109 K N 5.403 125.753 120.400 -0.085 0.000 2.307 109 K HA 0.141 4.452 4.320 -0.015 0.000 0.240 109 K C 0.347 176.853 176.600 -0.157 0.000 1.214 109 K CA -0.278 55.957 56.287 -0.088 0.000 1.149 109 K CB -0.133 32.338 32.500 -0.048 0.000 1.668 109 K HN 0.591 nan 8.250 nan 0.000 0.314 110 T N -1.890 112.496 114.554 -0.280 0.000 2.899 110 T HA 0.162 4.503 4.350 -0.015 0.000 0.284 110 T C 0.920 175.420 174.700 -0.332 0.000 1.004 110 T CA -0.917 60.961 62.100 -0.370 0.000 1.043 110 T CB 1.327 69.856 68.868 -0.565 0.000 1.013 110 T HN 0.472 nan 8.240 nan 0.000 0.518 111 K N 0.046 120.294 120.400 -0.253 0.000 2.404 111 K HA 0.225 4.536 4.320 -0.015 0.000 0.194 111 K C -0.156 176.360 176.600 -0.140 0.000 1.023 111 K CA -0.214 55.987 56.287 -0.143 0.000 1.094 111 K CB 0.093 32.553 32.500 -0.067 0.000 0.841 111 K HN 0.508 nan 8.250 nan 0.000 0.523 112 Q N 0.263 119.891 119.800 -0.287 0.000 2.421 112 Q HA 0.516 4.847 4.340 -0.015 0.000 0.280 112 Q C -1.396 174.341 176.000 -0.438 0.000 1.085 112 Q CA -0.588 55.095 55.803 -0.200 0.000 0.807 112 Q CB 1.761 30.444 28.738 -0.092 0.000 1.405 112 Q HN 0.050 nan 8.270 nan 0.000 0.419 113 F N 0.243 120.162 119.950 -0.052 0.000 2.561 113 F HA 0.915 5.431 4.527 -0.018 0.000 0.321 113 F C -0.320 175.464 175.800 -0.028 0.000 1.065 113 F CA -0.915 57.055 58.000 -0.051 0.000 0.934 113 F CB 2.105 41.084 39.000 -0.035 0.000 1.215 113 F HN 0.581 nan 8.300 nan 0.000 0.471 114 A N 1.120 124.036 122.820 0.160 0.000 2.486 114 A HA 0.819 5.130 4.320 -0.015 0.000 0.300 114 A C -1.160 176.474 177.584 0.083 0.000 1.048 114 A CA -0.772 51.322 52.037 0.095 0.000 0.696 114 A CB 1.011 20.043 19.000 0.053 0.000 1.278 114 A HN 1.029 nan 8.150 nan 0.000 0.405 115 A N 1.376 124.238 122.820 0.070 0.000 2.488 115 A HA 0.447 4.758 4.320 -0.015 0.000 0.249 115 A C 1.103 178.715 177.584 0.046 0.000 1.083 115 A CA 0.267 52.345 52.037 0.067 0.000 0.768 115 A CB -0.472 18.573 19.000 0.073 0.000 1.017 115 A HN 1.701 nan 8.150 nan 0.000 0.496 116 I N -0.333 120.252 120.570 0.026 0.000 2.761 116 I HA 0.028 4.189 4.170 -0.015 0.000 0.261 116 I C 0.246 176.258 176.117 -0.174 0.000 1.198 116 I CA 0.492 61.749 61.300 -0.072 0.000 1.482 116 I CB -0.274 37.659 38.000 -0.112 0.000 1.100 116 I HN 0.537 nan 8.210 nan 0.000 0.445 117 H N 2.969 122.051 119.070 0.021 0.000 2.640 117 H HA 0.721 5.269 4.556 -0.014 0.000 0.297 117 H C -0.574 174.762 175.328 0.014 0.000 1.073 117 H CA -0.186 55.873 56.048 0.017 0.000 1.305 117 H CB 1.252 31.022 29.762 0.013 0.000 1.404 117 H HN 0.422 nan 8.280 nan 0.000 0.459 118 A N 4.081 126.953 122.820 0.088 0.000 2.455 118 A HA 0.279 4.590 4.320 -0.015 0.000 0.300 118 A C -0.060 177.552 177.584 0.048 0.000 1.040 118 A CA -0.879 51.192 52.037 0.057 0.000 0.697 118 A CB 1.589 20.608 19.000 0.031 0.000 1.265 118 A HN 0.673 nan 8.150 nan 0.000 0.407 119 E N 1.227 121.452 120.200 0.043 0.000 2.413 119 E HA 0.326 4.667 4.350 -0.015 0.000 0.263 119 E C 0.675 177.291 176.600 0.026 0.000 1.015 119 E CA 0.219 56.641 56.400 0.036 0.000 0.916 119 E CB 0.911 30.630 29.700 0.032 0.000 0.947 119 E HN 0.797 nan 8.360 nan 0.000 0.440 120 A N 4.622 127.458 122.820 0.026 0.000 2.466 120 A HA 0.177 4.488 4.320 -0.015 0.000 0.238 120 A C -2.035 175.563 177.584 0.022 0.000 1.074 120 A CA -1.026 51.022 52.037 0.019 0.000 0.774 120 A CB -0.430 18.584 19.000 0.024 0.000 1.015 120 A HN 0.343 nan 8.150 nan 0.000 0.498 121 P HA 0.055 nan 4.420 nan 0.000 0.265 121 P C -0.052 177.265 177.300 0.029 0.000 1.187 121 P CA 0.236 63.343 63.100 0.011 0.000 0.766 121 P CB 0.394 32.090 31.700 -0.006 0.000 0.820 122 E N 1.432 121.653 120.200 0.035 0.000 2.369 122 E HA 0.022 4.363 4.350 -0.015 0.000 0.255 122 E C 0.895 177.551 176.600 0.094 0.000 1.172 122 E CA -0.317 56.128 56.400 0.074 0.000 0.932 122 E CB 0.096 29.838 29.700 0.070 0.000 1.040 122 E HN 0.382 nan 8.360 nan 0.000 0.454 123 F N 1.777 121.729 119.950 0.003 0.000 2.091 123 F HA -0.265 4.250 4.527 -0.019 0.000 0.299 123 F C 1.987 177.787 175.800 0.000 0.000 1.103 123 F CA 2.085 60.086 58.000 0.002 0.000 1.228 123 F CB -0.312 38.689 39.000 0.002 0.000 0.984 123 F HN 0.287 nan 8.300 nan 0.000 0.477 124 V N -2.139 117.815 119.914 0.067 0.000 2.867 124 V HA -0.192 3.919 4.120 -0.015 0.000 0.260 124 V C 1.523 177.566 176.094 -0.085 0.000 1.099 124 V CA 1.990 64.278 62.300 -0.020 0.000 1.122 124 V CB -1.047 30.809 31.823 0.054 0.000 0.708 124 V HN 0.458 nan 8.190 nan 0.000 0.490 125 E N -0.113 120.041 120.200 -0.076 0.000 2.489 125 E HA 0.175 4.516 4.350 -0.015 0.000 0.193 125 E C 0.528 177.066 176.600 -0.104 0.000 1.057 125 E CA -0.232 56.127 56.400 -0.069 0.000 0.866 125 E CB 0.032 29.711 29.700 -0.035 0.000 0.916 125 E HN 0.466 nan 8.360 nan 0.000 0.500 126 M N 1.026 120.518 119.600 -0.181 0.000 2.238 126 M HA 0.091 4.562 4.480 -0.015 0.000 0.347 126 M C 0.349 176.551 176.300 -0.164 0.000 1.173 126 M CA 0.109 55.293 55.300 -0.194 0.000 1.147 126 M CB 1.047 33.456 32.600 -0.318 0.000 1.547 126 M HN -0.184 nan 8.290 nan 0.000 0.455 127 S N 1.653 117.285 115.700 -0.113 0.000 2.480 127 S HA 0.447 4.908 4.470 -0.015 0.000 0.286 127 S C 0.915 175.464 174.600 -0.085 0.000 1.180 127 S CA -0.898 57.250 58.200 -0.088 0.000 1.075 127 S CB 0.674 63.839 63.200 -0.059 0.000 0.996 127 S HN 0.540 nan 8.310 nan 0.000 0.487 128 V N 1.758 121.625 119.914 -0.078 0.000 3.608 128 V HA 0.344 4.455 4.120 -0.015 0.000 0.269 128 V C 0.554 176.623 176.094 -0.042 0.000 1.245 128 V CA 0.062 62.325 62.300 -0.062 0.000 1.138 128 V CB -0.593 31.195 31.823 -0.059 0.000 0.841 128 V HN 0.728 nan 8.190 nan 0.000 0.451 129 E N 2.720 122.896 120.200 -0.039 0.000 2.406 129 E HA 0.156 4.497 4.350 -0.015 0.000 0.258 129 E C -0.306 176.279 176.600 -0.025 0.000 1.043 129 E CA 0.313 56.696 56.400 -0.028 0.000 0.929 129 E CB 0.544 30.229 29.700 -0.024 0.000 0.969 129 E HN 0.565 nan 8.360 nan 0.000 0.462 130 Q N 2.729 122.516 119.800 -0.023 0.000 2.331 130 Q HA 0.236 4.567 4.340 -0.015 0.000 0.257 130 Q C -0.385 175.605 176.000 -0.016 0.000 0.957 130 Q CA -0.008 55.783 55.803 -0.021 0.000 0.923 130 Q CB 1.240 29.963 28.738 -0.024 0.000 1.212 130 Q HN 0.427 nan 8.270 nan 0.000 0.443 131 E N 2.263 122.458 120.200 -0.009 0.000 2.272 131 E HA 0.382 4.723 4.350 -0.015 0.000 0.269 131 E C -0.630 175.978 176.600 0.013 0.000 0.877 131 E CA -0.682 55.719 56.400 0.003 0.000 0.755 131 E CB 2.700 32.407 29.700 0.013 0.000 1.192 131 E HN 0.508 nan 8.360 nan 0.000 0.422 132 I N 3.654 124.234 120.570 0.016 0.000 2.471 132 I HA 0.056 4.217 4.170 -0.015 0.000 0.286 132 I C -0.732 175.431 176.117 0.077 0.000 1.079 132 I CA -0.483 60.837 61.300 0.033 0.000 1.398 132 I CB 0.333 38.335 38.000 0.004 0.000 1.403 132 I HN 0.424 nan 8.210 nan 0.000 0.530 133 L N 9.407 130.674 121.223 0.073 0.000 2.312 133 L HA 0.278 4.609 4.340 -0.015 0.000 0.287 133 L C -0.531 176.383 176.870 0.075 0.000 1.091 133 L CA -0.086 54.778 54.840 0.040 0.000 0.846 133 L CB 0.766 42.804 42.059 -0.035 0.000 1.219 133 L HN 0.387 nan 8.230 nan 0.000 0.439 134 V N 4.922 124.970 119.914 0.223 0.000 2.485 134 V HA 0.067 4.178 4.120 -0.015 0.000 0.287 134 V C 1.550 177.735 176.094 0.153 0.000 1.022 134 V CA 0.732 63.148 62.300 0.194 0.000 1.067 134 V CB 0.547 32.484 31.823 0.189 0.000 0.967 134 V HN 0.957 nan 8.190 nan 0.000 0.479 135 T N 0.513 115.069 114.554 0.003 0.000 3.051 135 T HA 0.217 4.558 4.350 -0.015 0.000 0.255 135 T C 1.502 176.190 174.700 -0.020 0.000 1.085 135 T CA 0.743 62.810 62.100 -0.055 0.000 1.109 135 T CB 0.288 69.027 68.868 -0.216 0.000 0.921 135 T HN 1.483 nan 8.240 nan 0.000 0.488 136 G N 1.486 110.291 108.800 0.008 0.000 2.162 136 G HA2 -0.202 3.749 3.960 -0.015 0.000 0.260 136 G HA3 -0.202 3.749 3.960 -0.015 0.000 0.260 136 G C -0.017 174.901 174.900 0.030 0.000 0.976 136 G CA 0.204 45.317 45.100 0.021 0.000 0.655 136 G HN 0.670 nan 8.290 nan 0.000 0.533 137 I N 0.402 120.984 120.570 0.019 0.000 2.321 137 I HA 0.282 4.443 4.170 -0.015 0.000 0.291 137 I C 1.535 177.679 176.117 0.044 0.000 0.998 137 I CA -0.838 60.509 61.300 0.079 0.000 1.227 137 I CB 1.446 39.506 38.000 0.101 0.000 1.368 137 I HN -0.032 nan 8.210 nan 0.000 0.466 138 K N 3.741 124.173 120.400 0.052 0.000 2.032 138 K HA -0.171 4.140 4.320 -0.015 0.000 0.209 138 K C 1.890 178.490 176.600 0.000 0.000 1.048 138 K CA 1.751 58.068 56.287 0.050 0.000 0.927 138 K CB -0.162 32.370 32.500 0.055 0.000 0.712 138 K HN 0.713 nan 8.250 nan 0.000 0.441 139 V N -1.125 118.794 119.914 0.008 0.000 2.332 139 V HA -0.213 3.898 4.120 -0.015 0.000 0.248 139 V C 2.125 178.201 176.094 -0.031 0.000 1.055 139 V CA 1.625 63.910 62.300 -0.024 0.000 1.038 139 V CB -0.885 30.950 31.823 0.020 0.000 0.651 139 V HN 0.016 nan 8.190 nan 0.000 0.450 140 V N 0.770 120.671 119.914 -0.022 0.000 2.273 140 V HA -0.130 3.981 4.120 -0.015 0.000 0.242 140 V C 2.561 178.624 176.094 -0.052 0.000 1.035 140 V CA 2.245 64.506 62.300 -0.064 0.000 1.013 140 V CB -0.810 30.885 31.823 -0.213 0.000 0.652 140 V HN 0.456 nan 8.190 nan 0.000 0.452 141 D N 0.063 120.438 120.400 -0.042 0.000 2.123 141 D HA -0.167 4.463 4.640 -0.015 0.000 0.196 141 D C 1.920 178.300 176.300 0.133 0.000 0.992 141 D CA 1.350 55.374 54.000 0.040 0.000 0.833 141 D CB -0.267 40.565 40.800 0.052 0.000 0.954 141 D HN 0.323 nan 8.370 nan 0.000 0.455 142 L N -0.237 120.984 121.223 -0.003 0.000 2.023 142 L HA -0.041 4.290 4.340 -0.015 0.000 0.205 142 L C 2.058 178.927 176.870 -0.001 0.000 1.073 142 L CA 1.465 56.228 54.840 -0.129 0.000 0.745 142 L CB -0.161 41.678 42.059 -0.368 0.000 0.900 142 L HN -0.012 nan 8.230 nan 0.000 0.435 143 L N -1.221 119.977 121.223 -0.042 0.000 2.316 143 L HA 0.302 4.633 4.340 -0.015 0.000 0.207 143 L C 0.952 177.848 176.870 0.044 0.000 1.070 143 L CA 0.513 55.338 54.840 -0.025 0.000 0.820 143 L CB -0.109 41.899 42.059 -0.084 0.000 0.992 143 L HN 0.233 nan 8.230 nan 0.000 0.466 144 A N 0.483 123.341 122.820 0.064 0.000 3.355 144 A HA 0.432 4.743 4.320 -0.015 0.000 0.290 144 A C -2.563 175.113 177.584 0.152 0.000 0.973 144 A CA -1.020 51.080 52.037 0.105 0.000 0.933 144 A CB -0.359 18.708 19.000 0.112 0.000 1.138 144 A HN -0.121 nan 8.150 nan 0.000 0.490 145 P HA 0.079 nan 4.420 nan 0.000 0.269 145 P C -0.856 176.603 177.300 0.264 0.000 1.209 145 P CA 0.379 63.553 63.100 0.122 0.000 0.776 145 P CB 0.548 32.285 31.700 0.062 0.000 0.876 146 Y N 0.465 120.774 120.300 0.015 0.000 2.309 146 Y HA 0.404 4.945 4.550 -0.014 0.000 0.327 146 Y C 1.044 176.932 175.900 -0.021 0.000 1.172 146 Y CA -1.437 56.659 58.100 -0.007 0.000 1.280 146 Y CB 0.216 38.663 38.460 -0.022 0.000 1.234 146 Y HN 0.383 nan 8.280 nan 0.000 0.512 147 A N 4.086 126.970 122.820 0.107 0.000 2.304 147 A HA 0.441 4.752 4.320 -0.015 0.000 0.323 147 A C -0.142 177.445 177.584 0.005 0.000 1.195 147 A CA -1.057 51.003 52.037 0.038 0.000 0.826 147 A CB 0.325 19.331 19.000 0.009 0.000 1.184 147 A HN 0.753 nan 8.150 nan 0.000 0.496 148 K N 1.002 121.401 120.400 -0.001 0.000 2.484 148 K HA 0.277 4.588 4.320 -0.015 0.000 0.280 148 K C 1.237 177.815 176.600 -0.036 0.000 1.013 148 K CA 1.324 57.596 56.287 -0.026 0.000 1.029 148 K CB 0.201 32.691 32.500 -0.017 0.000 0.902 148 K HN 1.474 nan 8.250 nan 0.000 0.481 149 G N 2.034 110.803 108.800 -0.052 0.000 2.184 149 G HA2 -0.267 3.684 3.960 -0.015 0.000 0.264 149 G HA3 -0.267 3.684 3.960 -0.015 0.000 0.264 149 G C 0.493 175.358 174.900 -0.057 0.000 0.975 149 G CA 0.076 45.145 45.100 -0.053 0.000 0.642 149 G HN 0.864 nan 8.290 nan 0.000 0.536 150 G N -0.750 108.010 108.800 -0.067 0.000 2.547 150 G HA2 0.625 4.576 3.960 -0.015 0.000 0.291 150 G HA3 0.625 4.576 3.960 -0.015 0.000 0.291 150 G C -0.423 174.409 174.900 -0.115 0.000 1.211 150 G CA -0.480 44.577 45.100 -0.071 0.000 0.950 150 G HN 0.343 nan 8.290 nan 0.000 0.504 151 K N -0.599 119.742 120.400 -0.098 0.000 2.292 151 K HA 0.570 4.881 4.320 -0.015 0.000 0.257 151 K C -0.944 175.572 176.600 -0.141 0.000 0.940 151 K CA -0.303 55.910 56.287 -0.124 0.000 0.811 151 K CB 2.123 34.587 32.500 -0.059 0.000 1.120 151 K HN 0.246 nan 8.250 nan 0.000 0.428 152 I N 1.546 121.981 120.570 -0.225 0.000 2.389 152 I HA 0.339 4.500 4.170 -0.015 0.000 0.288 152 I C 0.451 176.497 176.117 -0.117 0.000 0.999 152 I CA -0.432 60.728 61.300 -0.232 0.000 1.129 152 I CB 2.102 39.752 38.000 -0.583 0.000 1.288 152 I HN 0.636 nan 8.210 nan 0.000 0.444 153 G N 6.281 115.080 108.800 -0.002 0.000 2.351 153 G HA2 0.440 4.391 3.960 -0.015 0.000 0.287 153 G HA3 0.440 4.391 3.960 -0.015 0.000 0.287 153 G C -0.784 174.082 174.900 -0.057 0.000 1.159 153 G CA -0.309 44.763 45.100 -0.046 0.000 0.929 153 G HN 0.466 nan 8.290 nan 0.000 0.435 154 L N 3.886 125.012 121.223 -0.162 0.000 2.255 154 L HA 0.651 4.982 4.340 -0.015 0.000 0.289 154 L C -1.033 175.749 176.870 -0.147 0.000 1.046 154 L CA -0.862 53.968 54.840 -0.017 0.000 0.816 154 L CB -0.004 42.098 42.059 0.072 0.000 1.197 154 L HN 0.341 nan 8.230 nan 0.000 0.427 155 F N 3.354 123.370 119.950 0.111 0.000 2.483 155 F HA 0.862 5.381 4.527 -0.014 0.000 0.329 155 F C 0.960 176.818 175.800 0.097 0.000 1.064 155 F CA -0.019 58.039 58.000 0.098 0.000 0.986 155 F CB 1.887 40.929 39.000 0.070 0.000 1.218 155 F HN 0.693 nan 8.300 nan 0.000 0.484 156 G N 0.427 109.394 108.800 0.278 0.000 2.640 156 G HA2 0.354 4.305 3.960 -0.015 0.000 0.686 156 G HA3 0.354 4.305 3.960 -0.015 0.000 0.686 156 G C -0.155 174.840 174.900 0.159 0.000 1.229 156 G CA -0.673 44.541 45.100 0.190 0.000 0.796 156 G HN 1.080 nan 8.290 nan 0.000 0.654 157 G N 0.273 109.157 108.800 0.140 0.000 3.224 157 G HA2 0.829 4.780 3.960 -0.015 0.000 0.161 157 G HA3 0.829 4.780 3.960 -0.015 0.000 0.161 157 G C 0.809 175.777 174.900 0.114 0.000 1.872 157 G CA 1.090 46.270 45.100 0.133 0.000 1.012 157 G HN 2.156 nan 8.290 nan 0.000 0.504 158 A N -3.047 119.831 122.820 0.096 0.000 2.313 158 A HA 0.650 4.961 4.320 -0.015 0.000 0.323 158 A C 1.064 178.693 177.584 0.076 0.000 1.133 158 A CA 0.505 52.590 52.037 0.079 0.000 0.847 158 A CB 0.790 19.828 19.000 0.063 0.000 1.308 158 A HN 2.332 nan 8.150 nan 0.000 0.475 159 G N -1.544 107.295 108.800 0.065 0.000 2.162 159 G HA2 -0.135 3.816 3.960 -0.015 0.000 0.260 159 G HA3 -0.135 3.816 3.960 -0.015 0.000 0.260 159 G C 0.581 175.539 174.900 0.097 0.000 0.976 159 G CA 1.132 46.272 45.100 0.066 0.000 0.655 159 G HN 2.104 nan 8.290 nan 0.000 0.533 160 V N -2.819 117.161 119.914 0.110 0.000 3.214 160 V HA 0.676 4.787 4.120 -0.015 0.000 0.330 160 V C 1.598 177.788 176.094 0.160 0.000 1.403 160 V CA 0.488 62.877 62.300 0.149 0.000 1.143 160 V CB -0.091 31.816 31.823 0.140 0.000 1.098 160 V HN 2.100 nan 8.190 nan 0.000 0.463 161 G N 1.439 110.307 108.800 0.113 0.000 2.225 161 G HA2 -0.332 3.619 3.960 -0.015 0.000 0.264 161 G HA3 -0.332 3.619 3.960 -0.015 0.000 0.264 161 G C 0.804 175.778 174.900 0.123 0.000 1.060 161 G CA 0.838 45.996 45.100 0.096 0.000 0.833 161 G HN 0.639 nan 8.290 nan 0.000 0.498 162 K N -0.268 120.196 120.400 0.108 0.000 2.002 162 K HA -0.145 4.166 4.320 -0.015 0.000 0.209 162 K C 2.925 179.577 176.600 0.086 0.000 1.048 162 K CA 2.310 58.668 56.287 0.118 0.000 0.930 162 K CB -0.416 32.152 32.500 0.114 0.000 0.714 162 K HN 0.606 nan 8.250 nan 0.000 0.438 163 T N -1.295 113.282 114.554 0.038 0.000 2.788 163 T HA -0.084 4.257 4.350 -0.015 0.000 0.268 163 T C 2.049 176.731 174.700 -0.030 0.000 1.044 163 T CA 1.309 63.395 62.100 -0.023 0.000 1.139 163 T CB -0.534 68.301 68.868 -0.055 0.000 0.867 163 T HN 0.019 nan 8.240 nan 0.000 0.454 164 V N 1.442 121.367 119.914 0.019 0.000 2.358 164 V HA -0.045 4.066 4.120 -0.015 0.000 0.246 164 V C 2.565 178.724 176.094 0.109 0.000 1.047 164 V CA 1.559 63.898 62.300 0.064 0.000 1.035 164 V CB -0.771 31.116 31.823 0.108 0.000 0.658 164 V HN 0.426 nan 8.190 nan 0.000 0.452 165 L N 0.003 121.331 121.223 0.176 0.000 2.012 165 L HA -0.161 4.170 4.340 -0.015 0.000 0.210 165 L C 2.162 179.060 176.870 0.046 0.000 1.073 165 L CA 1.975 56.922 54.840 0.179 0.000 0.748 165 L CB -0.512 41.699 42.059 0.254 0.000 0.891 165 L HN 0.220 nan 8.230 nan 0.000 0.431 166 I N -1.087 119.490 120.570 0.012 0.000 2.163 166 I HA -0.369 3.792 4.170 -0.015 0.000 0.243 166 I C 2.503 178.479 176.117 -0.234 0.000 1.085 166 I CA 1.896 63.096 61.300 -0.165 0.000 1.347 166 I CB -0.270 37.534 38.000 -0.327 0.000 1.044 166 I HN 0.324 nan 8.210 nan 0.000 0.408 167 M N -0.387 119.103 119.600 -0.184 0.000 2.175 167 M HA -0.217 4.254 4.480 -0.015 0.000 0.264 167 M C 2.234 178.450 176.300 -0.141 0.000 1.063 167 M CA 1.591 56.795 55.300 -0.160 0.000 1.119 167 M CB -0.382 32.142 32.600 -0.127 0.000 1.377 167 M HN 0.125 nan 8.290 nan 0.000 0.415 168 E N 0.956 121.029 120.200 -0.211 0.000 2.106 168 E HA -0.090 4.251 4.350 -0.015 0.000 0.192 168 E C 1.807 178.265 176.600 -0.236 0.000 0.984 168 E CA 1.019 57.202 56.400 -0.362 0.000 0.806 168 E CB -0.218 28.899 29.700 -0.972 0.000 0.750 168 E HN 0.435 nan 8.360 nan 0.000 0.458 169 L N 0.033 121.193 121.223 -0.104 0.000 2.017 169 L HA -0.189 4.142 4.340 -0.015 0.000 0.208 169 L C 2.423 179.360 176.870 0.111 0.000 1.073 169 L CA 1.283 56.163 54.840 0.066 0.000 0.745 169 L CB -0.449 41.801 42.059 0.320 0.000 0.894 169 L HN 0.227 nan 8.230 nan 0.000 0.432 170 I N -0.038 120.614 120.570 0.136 0.000 2.163 170 I HA -0.360 3.801 4.170 -0.015 0.000 0.243 170 I C 2.299 178.440 176.117 0.040 0.000 1.085 170 I CA 1.936 63.310 61.300 0.124 0.000 1.347 170 I CB -0.483 37.559 38.000 0.070 0.000 1.044 170 I HN 0.370 nan 8.210 nan 0.000 0.408 171 N N 0.916 119.607 118.700 -0.015 0.000 2.069 171 N HA -0.211 4.520 4.740 -0.015 0.000 0.191 171 N C 1.661 177.157 175.510 -0.025 0.000 1.031 171 N CA 1.748 54.781 53.050 -0.029 0.000 0.852 171 N CB 0.004 38.454 38.487 -0.063 0.000 1.018 171 N HN 0.210 nan 8.380 nan 0.000 0.423 172 N N -0.280 118.396 118.700 -0.039 0.000 2.171 172 N HA -0.069 4.662 4.740 -0.015 0.000 0.184 172 N C 1.659 177.185 175.510 0.027 0.000 1.021 172 N CA 0.810 53.848 53.050 -0.020 0.000 0.854 172 N CB -0.528 37.929 38.487 -0.050 0.000 0.994 172 N HN 0.083 nan 8.380 nan 0.000 0.426 173 V N 1.294 121.220 119.914 0.020 0.000 2.407 173 V HA -0.161 3.950 4.120 -0.015 0.000 0.248 173 V C 2.278 178.373 176.094 0.001 0.000 1.055 173 V CA 1.772 64.076 62.300 0.006 0.000 1.049 173 V CB -0.930 30.856 31.823 -0.061 0.000 0.662 173 V HN 0.308 nan 8.190 nan 0.000 0.455 174 A N -0.644 122.159 122.820 -0.029 0.000 1.930 174 A HA -0.205 4.106 4.320 -0.015 0.000 0.217 174 A C 2.329 179.881 177.584 -0.053 0.000 1.175 174 A CA 1.955 53.941 52.037 -0.085 0.000 0.627 174 A CB -0.340 18.632 19.000 -0.046 0.000 0.815 174 A HN 0.507 nan 8.150 nan 0.000 0.443 175 K N -0.665 119.727 120.400 -0.013 0.000 2.044 175 K HA 0.086 4.397 4.320 -0.015 0.000 0.204 175 K C 2.192 178.787 176.600 -0.008 0.000 1.049 175 K CA 0.955 57.235 56.287 -0.011 0.000 0.945 175 K CB -0.208 32.288 32.500 -0.007 0.000 0.724 175 K HN 0.365 nan 8.250 nan 0.000 0.440 176 A N 0.294 123.130 122.820 0.026 0.000 1.855 176 A HA -0.090 4.221 4.320 -0.015 0.000 0.213 176 A C 1.811 179.347 177.584 -0.079 0.000 1.195 176 A CA 1.115 53.146 52.037 -0.010 0.000 0.610 176 A CB -0.564 18.461 19.000 0.041 0.000 0.837 176 A HN 0.342 nan 8.150 nan 0.000 0.444 177 H N -2.068 116.965 119.070 -0.062 0.000 2.439 177 H HA 0.244 4.791 4.556 -0.015 0.000 0.299 177 H C 1.492 176.757 175.328 -0.105 0.000 1.033 177 H CA 0.712 56.718 56.048 -0.071 0.000 1.348 177 H CB 0.372 30.094 29.762 -0.067 0.000 1.449 177 H HN 0.663 nan 8.280 nan 0.000 0.544 178 G N 0.819 109.607 108.800 -0.021 0.000 2.141 178 G HA2 -0.174 3.777 3.960 -0.015 0.000 0.195 178 G HA3 -0.174 3.777 3.960 -0.015 0.000 0.195 178 G C 0.378 175.075 174.900 -0.338 0.000 1.012 178 G CA 0.057 45.054 45.100 -0.172 0.000 0.696 178 G HN 0.687 nan 8.290 nan 0.000 0.508 179 G N -0.779 107.848 108.800 -0.288 0.000 2.388 179 G HA2 0.671 4.622 3.960 -0.015 0.000 0.330 179 G HA3 0.671 4.622 3.960 -0.015 0.000 0.330 179 G C -0.259 174.395 174.900 -0.410 0.000 1.142 179 G CA -0.892 44.000 45.100 -0.347 0.000 0.908 179 G HN 0.257 nan 8.290 nan 0.000 0.473 180 Y N 0.243 120.409 120.300 -0.223 0.000 2.408 180 Y HA 0.562 5.102 4.550 -0.016 0.000 0.324 180 Y C 1.065 176.863 175.900 -0.169 0.000 1.302 180 Y CA -0.308 57.618 58.100 -0.290 0.000 1.384 180 Y CB 1.733 39.793 38.460 -0.668 0.000 1.367 180 Y HN 0.426 nan 8.280 nan 0.000 0.525 181 S N 0.068 115.837 115.700 0.114 0.000 2.599 181 S HA 0.711 5.172 4.470 -0.015 0.000 0.294 181 S C -1.380 173.344 174.600 0.207 0.000 1.094 181 S CA -0.811 57.498 58.200 0.183 0.000 0.931 181 S CB 1.969 65.365 63.200 0.325 0.000 1.093 181 S HN 0.293 nan 8.310 nan 0.000 0.488 182 V N 2.394 122.465 119.914 0.263 0.000 2.577 182 V HA 0.489 4.600 4.120 -0.015 0.000 0.303 182 V C -1.364 174.946 176.094 0.360 0.000 1.042 182 V CA -0.644 61.813 62.300 0.261 0.000 0.872 182 V CB 1.433 33.374 31.823 0.198 0.000 0.998 182 V HN 0.852 nan 8.190 nan 0.000 0.423 183 F N 4.348 124.415 119.950 0.195 0.000 2.388 183 F HA 0.772 5.291 4.527 -0.014 0.000 0.358 183 F C 0.347 176.247 175.800 0.168 0.000 1.122 183 F CA -0.495 57.631 58.000 0.210 0.000 1.056 183 F CB 1.099 40.178 39.000 0.132 0.000 1.155 183 F HN 0.560 nan 8.300 nan 0.000 0.461 184 A N 4.804 127.456 122.820 -0.280 0.000 2.256 184 A HA 0.589 4.900 4.320 -0.015 0.000 0.317 184 A C 0.176 177.570 177.584 -0.316 0.000 1.318 184 A CA -0.350 51.598 52.037 -0.149 0.000 0.894 184 A CB 0.071 19.007 19.000 -0.106 0.000 1.165 184 A HN 1.004 nan 8.150 nan 0.000 0.525 185 G N 1.822 110.666 108.800 0.074 0.000 2.448 185 G HA2 0.466 4.417 3.960 -0.015 0.000 0.309 185 G HA3 0.466 4.417 3.960 -0.015 0.000 0.309 185 G C -0.358 174.574 174.900 0.052 0.000 1.027 185 G CA -0.111 45.055 45.100 0.111 0.000 1.104 185 G HN 0.640 nan 8.290 nan 0.000 0.428 186 V N 2.784 122.696 119.914 -0.003 0.000 2.334 186 V HA 0.567 4.678 4.120 -0.015 0.000 0.267 186 V C 1.197 177.303 176.094 0.020 0.000 1.040 186 V CA 0.509 62.825 62.300 0.026 0.000 0.866 186 V CB 0.566 32.417 31.823 0.047 0.000 1.019 186 V HN 1.281 nan 8.190 nan 0.000 0.468 187 G N 3.898 112.705 108.800 0.011 0.000 2.256 187 G HA2 -0.233 3.718 3.960 -0.015 0.000 0.272 187 G HA3 -0.233 3.718 3.960 -0.015 0.000 0.272 187 G C -0.050 174.837 174.900 -0.020 0.000 1.076 187 G CA 0.264 45.361 45.100 -0.005 0.000 0.882 187 G HN 0.854 nan 8.290 nan 0.000 0.497 188 E N 0.257 120.428 120.200 -0.048 0.000 2.366 188 E HA 0.388 4.729 4.350 -0.015 0.000 0.266 188 E C 1.095 177.630 176.600 -0.108 0.000 1.015 188 E CA -0.291 56.040 56.400 -0.115 0.000 0.906 188 E CB 0.303 29.822 29.700 -0.301 0.000 0.979 188 E HN 0.492 nan 8.360 nan 0.000 0.443 189 R N 3.517 123.966 120.500 -0.085 0.000 2.401 189 R HA 0.076 4.407 4.340 -0.015 0.000 0.299 189 R C 0.992 177.238 176.300 -0.090 0.000 1.064 189 R CA 0.195 56.257 56.100 -0.064 0.000 1.000 189 R CB 0.482 30.760 30.300 -0.038 0.000 0.973 189 R HN 0.652 nan 8.270 nan 0.000 0.438 190 T N 2.167 116.683 114.554 -0.064 0.000 2.759 190 T HA -0.208 4.133 4.350 -0.015 0.000 0.269 190 T C 1.751 176.436 174.700 -0.026 0.000 1.042 190 T CA 1.328 63.397 62.100 -0.051 0.000 1.140 190 T CB -0.128 68.732 68.868 -0.014 0.000 0.864 190 T HN 0.537 nan 8.240 nan 0.000 0.455 191 R N 1.069 121.560 120.500 -0.016 0.000 2.081 191 R HA -0.090 4.241 4.340 -0.015 0.000 0.235 191 R C 2.157 178.458 176.300 0.002 0.000 1.131 191 R CA 1.584 57.686 56.100 0.003 0.000 0.960 191 R CB -0.087 30.213 30.300 0.000 0.000 0.856 191 R HN 0.483 nan 8.270 nan 0.000 0.436 192 E N -1.035 119.150 120.200 -0.025 0.000 2.216 192 E HA -0.054 4.287 4.350 -0.015 0.000 0.192 192 E C 1.805 178.372 176.600 -0.055 0.000 0.988 192 E CA 0.736 57.119 56.400 -0.029 0.000 0.834 192 E CB 0.004 29.686 29.700 -0.030 0.000 0.772 192 E HN 0.570 nan 8.360 nan 0.000 0.479 193 G N 1.506 110.226 108.800 -0.133 0.000 2.408 193 G HA2 -0.326 3.625 3.960 -0.015 0.000 0.217 193 G HA3 -0.326 3.625 3.960 -0.015 0.000 0.217 193 G C 1.431 176.407 174.900 0.128 0.000 1.150 193 G CA 1.013 45.975 45.100 -0.230 0.000 0.776 193 G HN 0.196 nan 8.290 nan 0.000 0.542 194 N N 0.551 119.330 118.700 0.132 0.000 2.106 194 N HA -0.088 4.643 4.740 -0.015 0.000 0.188 194 N C 1.721 177.419 175.510 0.314 0.000 1.029 194 N CA 1.535 54.740 53.050 0.259 0.000 0.848 194 N CB -0.095 38.516 38.487 0.205 0.000 1.007 194 N HN 0.097 nan 8.380 nan 0.000 0.423 195 D N 0.233 120.730 120.400 0.161 0.000 2.092 195 D HA -0.165 4.466 4.640 -0.015 0.000 0.193 195 D C 1.940 178.291 176.300 0.086 0.000 0.994 195 D CA 0.762 54.827 54.000 0.109 0.000 0.828 195 D CB -0.590 40.230 40.800 0.032 0.000 0.963 195 D HN 0.268 nan 8.370 nan 0.000 0.450 196 L N 0.031 121.281 121.223 0.045 0.000 2.012 196 L HA -0.215 4.116 4.340 -0.015 0.000 0.210 196 L C 2.296 179.168 176.870 0.004 0.000 1.073 196 L CA 1.560 56.380 54.840 -0.033 0.000 0.748 196 L CB -0.848 41.133 42.059 -0.129 0.000 0.891 196 L HN 0.041 nan 8.230 nan 0.000 0.431 197 Y N -0.036 120.232 120.300 -0.052 0.000 2.128 197 Y HA -0.311 4.230 4.550 -0.015 0.000 0.284 197 Y C 2.533 178.307 175.900 -0.211 0.000 1.154 197 Y CA 2.403 60.414 58.100 -0.148 0.000 1.149 197 Y CB -0.603 37.758 38.460 -0.165 0.000 0.976 197 Y HN 0.462 nan 8.280 nan 0.000 0.505 198 H N -0.774 118.232 119.070 -0.106 0.000 2.470 198 H HA -0.012 4.535 4.556 -0.015 0.000 0.289 198 H C 2.044 177.277 175.328 -0.159 0.000 1.033 198 H CA 1.367 57.296 56.048 -0.198 0.000 1.331 198 H CB 0.071 29.784 29.762 -0.081 0.000 1.414 198 H HN 0.448 nan 8.280 nan 0.000 0.545 199 E N 0.186 120.373 120.200 -0.022 0.000 2.106 199 E HA -0.145 4.196 4.350 -0.015 0.000 0.192 199 E C 1.820 178.358 176.600 -0.103 0.000 0.984 199 E CA 0.931 57.292 56.400 -0.064 0.000 0.806 199 E CB 0.028 29.683 29.700 -0.074 0.000 0.750 199 E HN 0.462 nan 8.360 nan 0.000 0.458 200 M N 0.133 119.649 119.600 -0.140 0.000 2.175 200 M HA -0.140 4.331 4.480 -0.015 0.000 0.264 200 M C 2.159 178.362 176.300 -0.162 0.000 1.063 200 M CA 1.221 56.430 55.300 -0.152 0.000 1.119 200 M CB -0.144 32.360 32.600 -0.161 0.000 1.377 200 M HN 0.133 nan 8.290 nan 0.000 0.415 201 I N -0.222 120.209 120.570 -0.232 0.000 2.226 201 I HA -0.251 3.910 4.170 -0.015 0.000 0.245 201 I C 2.440 178.487 176.117 -0.116 0.000 1.100 201 I CA 1.036 62.206 61.300 -0.216 0.000 1.374 201 I CB -0.378 37.430 38.000 -0.319 0.000 1.057 201 I HN 0.228 nan 8.210 nan 0.000 0.413 202 E N 0.620 120.768 120.200 -0.087 0.000 2.106 202 E HA -0.156 4.185 4.350 -0.015 0.000 0.192 202 E C 2.385 178.964 176.600 -0.035 0.000 0.984 202 E CA 1.689 58.063 56.400 -0.045 0.000 0.806 202 E CB -0.254 29.429 29.700 -0.028 0.000 0.750 202 E HN 0.533 nan 8.360 nan 0.000 0.458 203 S N -1.251 114.420 115.700 -0.048 0.000 2.461 203 S HA 0.086 4.547 4.470 -0.015 0.000 0.228 203 S C 1.691 176.271 174.600 -0.034 0.000 1.005 203 S CA 0.980 59.159 58.200 -0.035 0.000 0.942 203 S CB 0.261 63.432 63.200 -0.048 0.000 0.776 203 S HN 0.310 nan 8.310 nan 0.000 0.514 204 G N 0.508 109.279 108.800 -0.049 0.000 2.176 204 G HA2 -0.321 3.630 3.960 -0.015 0.000 0.232 204 G HA3 -0.321 3.630 3.960 -0.015 0.000 0.232 204 G C 0.864 175.740 174.900 -0.041 0.000 0.986 204 G CA 0.467 45.542 45.100 -0.041 0.000 0.643 204 G HN 1.340 nan 8.290 nan 0.000 0.522 205 V N -1.448 118.436 119.914 -0.051 0.000 2.809 205 V HA 0.427 4.538 4.120 -0.015 0.000 0.256 205 V C 1.273 177.340 176.094 -0.046 0.000 1.080 205 V CA 1.278 63.554 62.300 -0.041 0.000 1.102 205 V CB -0.236 31.558 31.823 -0.048 0.000 0.705 205 V HN 0.460 nan 8.190 nan 0.000 0.475 206 I N 1.965 122.489 120.570 -0.076 0.000 2.406 206 I HA 0.446 4.607 4.170 -0.015 0.000 0.290 206 I C -0.571 175.493 176.117 -0.087 0.000 0.999 206 I CA -0.223 61.028 61.300 -0.083 0.000 1.124 206 I CB 1.575 39.502 38.000 -0.120 0.000 1.289 206 I HN 0.126 nan 8.210 nan 0.000 0.441 207 N N 6.834 125.498 118.700 -0.061 0.000 2.443 207 N HA 0.357 5.088 4.740 -0.015 0.000 0.269 207 N C 0.217 175.700 175.510 -0.045 0.000 0.985 207 N CA -0.393 52.626 53.050 -0.052 0.000 0.921 207 N CB 1.970 40.438 38.487 -0.032 0.000 1.195 207 N HN 0.604 nan 8.380 nan 0.000 0.492 208 L N 2.752 123.945 121.223 -0.050 0.000 2.554 208 L HA 0.112 4.443 4.340 -0.015 0.000 0.226 208 L C 1.707 178.567 176.870 -0.017 0.000 1.137 208 L CA 0.646 55.468 54.840 -0.031 0.000 0.863 208 L CB 0.158 42.196 42.059 -0.035 0.000 0.985 208 L HN 0.395 nan 8.230 nan 0.000 0.451 209 K N -0.459 119.929 120.400 -0.019 0.000 2.348 209 K HA 0.056 4.367 4.320 -0.015 0.000 0.194 209 K C -0.066 176.528 176.600 -0.010 0.000 1.052 209 K CA 0.310 56.590 56.287 -0.012 0.000 1.004 209 K CB 0.471 32.965 32.500 -0.011 0.000 0.873 209 K HN 0.346 nan 8.250 nan 0.000 0.523 210 D N -1.584 118.809 120.400 -0.012 0.000 2.837 210 D HA 0.255 4.886 4.640 -0.015 0.000 0.294 210 D C -0.544 175.747 176.300 -0.014 0.000 1.158 210 D CA -0.866 53.128 54.000 -0.010 0.000 1.073 210 D CB 0.557 41.354 40.800 -0.005 0.000 1.419 210 D HN -0.149 nan 8.370 nan 0.000 0.584 211 A N -0.711 122.102 122.820 -0.012 0.000 2.532 211 A HA 0.313 4.624 4.320 -0.015 0.000 0.273 211 A C 1.035 178.607 177.584 -0.020 0.000 1.342 211 A CA 0.391 52.416 52.037 -0.021 0.000 0.929 211 A CB -1.084 17.906 19.000 -0.016 0.000 1.051 211 A HN 0.571 nan 8.150 nan 0.000 0.521 212 T N -2.816 111.733 114.554 -0.009 0.000 3.144 212 T HA 0.172 4.513 4.350 -0.015 0.000 0.249 212 T C 0.632 175.336 174.700 0.007 0.000 1.089 212 T CA 0.170 62.278 62.100 0.013 0.000 0.989 212 T CB -0.384 68.496 68.868 0.019 0.000 0.992 212 T HN 0.151 nan 8.240 nan 0.000 0.540 213 S N 1.678 117.359 115.700 -0.032 0.000 2.560 213 S HA 0.200 4.661 4.470 -0.015 0.000 0.284 213 S C 0.981 175.557 174.600 -0.040 0.000 1.327 213 S CA -0.375 57.802 58.200 -0.039 0.000 1.055 213 S CB 0.979 64.146 63.200 -0.055 0.000 0.868 213 S HN 0.483 nan 8.310 nan 0.000 0.506 214 K N 0.650 121.059 120.400 0.014 0.000 2.367 214 K HA 0.178 4.489 4.320 -0.015 0.000 0.195 214 K C -0.301 176.344 176.600 0.075 0.000 1.060 214 K CA 0.223 56.575 56.287 0.108 0.000 1.022 214 K CB 0.546 33.111 32.500 0.108 0.000 0.894 214 K HN 0.478 nan 8.250 nan 0.000 0.540 215 V N -0.005 119.922 119.914 0.022 0.000 2.680 215 V HA 0.695 4.806 4.120 -0.015 0.000 0.309 215 V C -0.663 175.449 176.094 0.030 0.000 1.052 215 V CA -1.530 60.801 62.300 0.052 0.000 0.908 215 V CB 1.614 33.474 31.823 0.063 0.000 1.001 215 V HN -0.000 nan 8.190 nan 0.000 0.431 216 A N 4.512 127.378 122.820 0.077 0.000 2.292 216 A HA 0.854 5.165 4.320 -0.015 0.000 0.319 216 A C -0.612 177.021 177.584 0.081 0.000 1.206 216 A CA -0.586 51.491 52.037 0.066 0.000 0.835 216 A CB 0.644 19.711 19.000 0.111 0.000 1.164 216 A HN 0.871 nan 8.150 nan 0.000 0.505 217 L N 2.811 124.028 121.223 -0.009 0.000 2.295 217 L HA 0.574 4.905 4.340 -0.015 0.000 0.285 217 L C -0.870 175.927 176.870 -0.121 0.000 1.035 217 L CA -0.805 53.996 54.840 -0.065 0.000 0.806 217 L CB 1.667 43.535 42.059 -0.319 0.000 1.214 217 L HN 0.415 nan 8.230 nan 0.000 0.426 218 V N 3.540 123.463 119.914 0.015 0.000 2.443 218 V HA 0.384 4.495 4.120 -0.015 0.000 0.293 218 V C -0.815 175.426 176.094 0.245 0.000 1.021 218 V CA -0.544 61.784 62.300 0.046 0.000 0.848 218 V CB 1.421 33.284 31.823 0.066 0.000 0.998 218 V HN 0.501 nan 8.190 nan 0.000 0.424 219 Y N 2.069 122.406 120.300 0.063 0.000 2.335 219 Y HA 0.651 5.192 4.550 -0.016 0.000 0.338 219 Y C 0.810 176.733 175.900 0.037 0.000 0.977 219 Y CA -1.018 57.121 58.100 0.064 0.000 1.114 219 Y CB 2.511 40.998 38.460 0.044 0.000 1.182 219 Y HN 0.705 nan 8.280 nan 0.000 0.463 220 G N 4.365 113.273 108.800 0.181 0.000 2.955 220 G HA2 0.346 4.297 3.960 -0.015 0.000 0.336 220 G HA3 0.346 4.297 3.960 -0.015 0.000 0.336 220 G C -0.942 173.984 174.900 0.044 0.000 1.264 220 G CA -0.473 44.681 45.100 0.091 0.000 1.096 220 G HN 0.607 nan 8.290 nan 0.000 0.486 221 Q N 1.475 121.295 119.800 0.033 0.000 2.368 221 Q HA 0.254 4.585 4.340 -0.015 0.000 0.237 221 Q C 1.514 177.509 176.000 -0.008 0.000 0.987 221 Q CA -0.406 55.391 55.803 -0.009 0.000 0.896 221 Q CB 1.625 30.359 28.738 -0.006 0.000 1.241 221 Q HN 0.522 nan 8.270 nan 0.000 0.485 222 M N 1.240 120.828 119.600 -0.020 0.000 2.213 222 M HA -0.198 4.273 4.480 -0.015 0.000 0.263 222 M C 1.332 177.625 176.300 -0.011 0.000 1.062 222 M CA 1.719 57.009 55.300 -0.016 0.000 1.105 222 M CB -0.381 32.207 32.600 -0.020 0.000 1.385 222 M HN 0.711 nan 8.290 nan 0.000 0.417 223 N N -0.273 118.423 118.700 -0.007 0.000 2.449 223 N HA -0.000 4.731 4.740 -0.015 0.000 0.191 223 N C -0.326 175.184 175.510 -0.001 0.000 1.161 223 N CA -0.100 52.948 53.050 -0.004 0.000 0.863 223 N CB 0.109 38.594 38.487 -0.002 0.000 0.980 223 N HN 0.362 nan 8.380 nan 0.000 0.458 224 E N 1.417 121.618 120.200 0.001 0.000 2.283 224 E HA 0.269 4.610 4.350 -0.015 0.000 0.271 224 E C -2.222 174.378 176.600 -0.001 0.000 1.031 224 E CA -2.428 53.975 56.400 0.005 0.000 0.868 224 E CB 0.880 30.588 29.700 0.013 0.000 1.094 224 E HN 0.180 nan 8.360 nan 0.000 0.401 225 P HA -0.020 nan 4.420 nan 0.000 0.269 225 P C -2.226 175.067 177.300 -0.011 0.000 1.217 225 P CA -1.068 62.029 63.100 -0.006 0.000 0.783 225 P CB -0.043 31.656 31.700 -0.001 0.000 0.898 226 P HA -0.205 nan 4.420 nan 0.000 0.216 226 P C 1.699 178.981 177.300 -0.030 0.000 1.157 226 P CA 2.306 65.385 63.100 -0.035 0.000 0.880 226 P CB -0.602 31.074 31.700 -0.040 0.000 0.791 227 G N -0.082 108.708 108.800 -0.015 0.000 2.469 227 G HA2 -0.302 3.649 3.960 -0.015 0.000 0.219 227 G HA3 -0.302 3.649 3.960 -0.015 0.000 0.219 227 G C 1.665 176.570 174.900 0.009 0.000 1.150 227 G CA 1.201 46.300 45.100 -0.002 0.000 0.763 227 G HN 0.375 nan 8.290 nan 0.000 0.561 228 A N 0.678 123.505 122.820 0.011 0.000 1.873 228 A HA 0.038 4.349 4.320 -0.015 0.000 0.215 228 A C 2.448 180.046 177.584 0.022 0.000 1.186 228 A CA 1.642 53.691 52.037 0.021 0.000 0.616 228 A CB -0.384 18.629 19.000 0.021 0.000 0.823 228 A HN 0.341 nan 8.150 nan 0.000 0.442 229 R N -0.487 120.018 120.500 0.009 0.000 2.148 229 R HA -0.006 4.325 4.340 -0.015 0.000 0.227 229 R C 2.288 178.594 176.300 0.010 0.000 1.103 229 R CA 1.019 57.125 56.100 0.009 0.000 0.983 229 R CB -0.351 29.941 30.300 -0.012 0.000 0.874 229 R HN 0.523 nan 8.270 nan 0.000 0.451 230 A N 0.661 123.467 122.820 -0.023 0.000 1.968 230 A HA -0.059 4.252 4.320 -0.015 0.000 0.217 230 A C 1.762 179.370 177.584 0.040 0.000 1.169 230 A CA 0.969 52.968 52.037 -0.063 0.000 0.638 230 A CB 0.025 18.960 19.000 -0.108 0.000 0.812 230 A HN 0.046 nan 8.150 nan 0.000 0.446 231 R N -0.979 119.550 120.500 0.048 0.000 2.290 231 R HA 0.132 4.463 4.340 -0.015 0.000 0.197 231 R C 1.779 178.102 176.300 0.038 0.000 0.913 231 R CA 0.718 56.845 56.100 0.045 0.000 1.040 231 R CB -1.221 29.100 30.300 0.035 0.000 0.992 231 R HN 0.378 nan 8.270 nan 0.000 0.500 232 V N 1.435 121.383 119.914 0.057 0.000 2.490 232 V HA -0.178 3.933 4.120 -0.015 0.000 0.250 232 V C 2.136 178.249 176.094 0.031 0.000 1.061 232 V CA 1.887 64.215 62.300 0.047 0.000 1.064 232 V CB -0.376 31.485 31.823 0.063 0.000 0.670 232 V HN 0.298 nan 8.190 nan 0.000 0.461 233 A N -0.316 122.532 122.820 0.048 0.000 1.933 233 A HA -0.143 4.168 4.320 -0.015 0.000 0.218 233 A C 2.119 179.662 177.584 -0.068 0.000 1.175 233 A CA 1.962 53.975 52.037 -0.040 0.000 0.628 233 A CB -0.480 18.444 19.000 -0.126 0.000 0.814 233 A HN 0.568 nan 8.150 nan 0.000 0.444 234 L N -0.800 120.398 121.223 -0.041 0.000 2.093 234 L HA -0.150 4.181 4.340 -0.015 0.000 0.208 234 L C 2.759 179.583 176.870 -0.076 0.000 1.085 234 L CA 1.751 56.537 54.840 -0.090 0.000 0.755 234 L CB -1.263 40.693 42.059 -0.172 0.000 0.904 234 L HN 0.349 nan 8.230 nan 0.000 0.435 235 T N 0.017 114.542 114.554 -0.049 0.000 2.684 235 T HA -0.151 4.190 4.350 -0.015 0.000 0.267 235 T C 1.892 176.586 174.700 -0.011 0.000 1.036 235 T CA 1.497 63.583 62.100 -0.023 0.000 1.148 235 T CB -0.664 68.204 68.868 -0.000 0.000 0.863 235 T HN 0.554 nan 8.240 nan 0.000 0.436 236 G N 1.445 110.242 108.800 -0.006 0.000 2.440 236 G HA2 -0.165 3.786 3.960 -0.015 0.000 0.218 236 G HA3 -0.165 3.786 3.960 -0.015 0.000 0.218 236 G C 1.503 176.405 174.900 0.004 0.000 1.154 236 G CA 0.612 45.717 45.100 0.008 0.000 0.767 236 G HN 0.355 nan 8.290 nan 0.000 0.552 237 L N 1.158 122.362 121.223 -0.032 0.000 2.042 237 L HA -0.039 4.292 4.340 -0.015 0.000 0.210 237 L C 2.960 179.826 176.870 -0.008 0.000 1.076 237 L CA 2.380 57.199 54.840 -0.036 0.000 0.749 237 L CB -1.027 40.989 42.059 -0.072 0.000 0.893 237 L HN 0.211 nan 8.230 nan 0.000 0.432 238 T N -1.536 113.011 114.554 -0.013 0.000 2.821 238 T HA -0.120 4.221 4.350 -0.015 0.000 0.267 238 T C 2.007 176.712 174.700 0.008 0.000 1.046 238 T CA 1.375 63.474 62.100 -0.003 0.000 1.139 238 T CB -0.280 68.580 68.868 -0.013 0.000 0.871 238 T HN 0.178 nan 8.240 nan 0.000 0.454 239 V N 1.791 121.712 119.914 0.011 0.000 2.343 239 V HA -0.158 3.953 4.120 -0.015 0.000 0.247 239 V C 2.900 179.053 176.094 0.098 0.000 1.051 239 V CA 1.693 63.999 62.300 0.010 0.000 1.036 239 V CB -1.195 30.658 31.823 0.050 0.000 0.654 239 V HN 0.524 nan 8.190 nan 0.000 0.451 240 A N -0.404 122.508 122.820 0.154 0.000 1.898 240 A HA -0.223 4.088 4.320 -0.015 0.000 0.216 240 A C 2.164 179.853 177.584 0.175 0.000 1.181 240 A CA 1.712 53.890 52.037 0.234 0.000 0.620 240 A CB -0.477 18.601 19.000 0.130 0.000 0.819 240 A HN 0.604 nan 8.150 nan 0.000 0.442 241 E N -1.638 118.611 120.200 0.082 0.000 2.160 241 E HA -0.228 4.112 4.350 -0.015 0.000 0.195 241 E C 1.736 178.351 176.600 0.025 0.000 0.991 241 E CA 1.402 57.828 56.400 0.043 0.000 0.810 241 E CB -0.306 29.406 29.700 0.019 0.000 0.742 241 E HN 0.824 nan 8.360 nan 0.000 0.466 242 Y N 0.212 120.437 120.300 -0.126 0.000 2.145 242 Y HA -0.250 4.289 4.550 -0.019 0.000 0.286 242 Y C 1.714 177.501 175.900 -0.189 0.000 1.145 242 Y CA 1.666 59.627 58.100 -0.231 0.000 1.148 242 Y CB -0.302 37.899 38.460 -0.433 0.000 0.981 242 Y HN -0.034 nan 8.280 nan 0.000 0.507 243 F N -0.148 119.881 119.950 0.132 0.000 2.234 243 F HA -0.111 4.409 4.527 -0.012 0.000 0.299 243 F C 2.724 178.504 175.800 -0.033 0.000 1.087 243 F CA 1.393 59.440 58.000 0.078 0.000 1.340 243 F CB -0.314 38.811 39.000 0.208 0.000 1.031 243 F HN -0.046 nan 8.300 nan 0.000 0.500 244 R N 0.669 121.242 120.500 0.123 0.000 2.051 244 R HA -0.113 4.218 4.340 -0.015 0.000 0.225 244 R C 1.478 177.753 176.300 -0.041 0.000 1.155 244 R CA 1.861 57.983 56.100 0.037 0.000 0.945 244 R CB -0.307 30.011 30.300 0.030 0.000 0.840 244 R HN 0.080 nan 8.270 nan 0.000 0.432 245 D N 0.012 120.364 120.400 -0.081 0.000 2.347 245 D HA -0.062 4.569 4.640 -0.015 0.000 0.215 245 D C 1.465 177.665 176.300 -0.167 0.000 0.976 245 D CA 0.754 54.695 54.000 -0.099 0.000 0.884 245 D CB 0.368 41.125 40.800 -0.071 0.000 0.915 245 D HN 0.307 nan 8.370 nan 0.000 0.526 246 Q N -0.354 119.258 119.800 -0.312 0.000 2.322 246 Q HA 0.146 4.477 4.340 -0.015 0.000 0.250 246 Q C 0.826 176.635 176.000 -0.318 0.000 0.853 246 Q CA 0.287 55.840 55.803 -0.416 0.000 0.951 246 Q CB 1.075 29.293 28.738 -0.866 0.000 1.114 246 Q HN 0.356 nan 8.270 nan 0.000 0.523 247 E N -0.286 119.773 120.200 -0.235 0.000 2.630 247 E HA 0.197 4.537 4.350 -0.015 0.000 0.218 247 E C 0.237 176.836 176.600 -0.001 0.000 0.977 247 E CA 0.147 56.510 56.400 -0.061 0.000 1.038 247 E CB 1.194 30.939 29.700 0.076 0.000 1.051 247 E HN 0.359 nan 8.360 nan 0.000 0.487 248 G N 2.543 111.329 108.800 -0.024 0.000 2.225 248 G HA2 -0.336 3.615 3.960 -0.015 0.000 0.267 248 G HA3 -0.336 3.615 3.960 -0.015 0.000 0.267 248 G C 0.108 175.014 174.900 0.010 0.000 1.024 248 G CA 0.574 45.669 45.100 -0.009 0.000 0.784 248 G HN 0.243 nan 8.290 nan 0.000 0.507 249 Q N -0.280 119.541 119.800 0.035 0.000 2.256 249 Q HA 0.390 4.721 4.340 -0.015 0.000 0.232 249 Q C -0.634 175.372 176.000 0.010 0.000 0.965 249 Q CA -0.621 55.198 55.803 0.026 0.000 0.908 249 Q CB 0.877 29.650 28.738 0.058 0.000 1.209 249 Q HN 0.241 nan 8.270 nan 0.000 0.489 250 D N 1.715 122.103 120.400 -0.019 0.000 2.428 250 D HA 0.207 4.838 4.640 -0.015 0.000 0.221 250 D C -0.802 175.456 176.300 -0.069 0.000 1.123 250 D CA -0.023 53.950 54.000 -0.046 0.000 0.869 250 D CB 0.943 41.704 40.800 -0.065 0.000 1.032 250 D HN 0.108 nan 8.370 nan 0.000 0.506 251 V N 2.611 122.505 119.914 -0.033 0.000 2.617 251 V HA 0.348 4.459 4.120 -0.015 0.000 0.298 251 V C 0.586 176.644 176.094 -0.062 0.000 1.048 251 V CA -0.870 61.421 62.300 -0.014 0.000 0.964 251 V CB 2.077 33.950 31.823 0.083 0.000 1.004 251 V HN 0.351 nan 8.190 nan 0.000 0.466 252 L N 4.178 125.361 121.223 -0.066 0.000 2.295 252 L HA 0.558 4.889 4.340 -0.015 0.000 0.285 252 L C -0.832 175.945 176.870 -0.155 0.000 1.035 252 L CA -0.579 54.162 54.840 -0.166 0.000 0.806 252 L CB 1.590 43.549 42.059 -0.167 0.000 1.214 252 L HN 0.530 nan 8.230 nan 0.000 0.426 253 L N 4.428 125.485 121.223 -0.276 0.000 2.343 253 L HA 0.527 4.858 4.340 -0.015 0.000 0.278 253 L C -1.231 175.428 176.870 -0.350 0.000 0.996 253 L CA 0.129 54.856 54.840 -0.187 0.000 0.831 253 L CB 1.167 43.156 42.059 -0.118 0.000 1.232 253 L HN 0.208 nan 8.230 nan 0.000 0.413 254 F N 5.876 125.791 119.950 -0.058 0.000 2.408 254 F HA 0.538 5.056 4.527 -0.015 0.000 0.344 254 F C 0.162 175.765 175.800 -0.328 0.000 1.112 254 F CA -0.313 57.607 58.000 -0.133 0.000 1.096 254 F CB 1.152 40.155 39.000 0.004 0.000 1.129 254 F HN 0.253 nan 8.300 nan 0.000 0.486 255 I N 3.123 123.612 120.570 -0.135 0.000 2.411 255 I HA 0.223 4.384 4.170 -0.015 0.000 0.284 255 I C -1.078 174.938 176.117 -0.169 0.000 1.012 255 I CA -0.392 60.779 61.300 -0.215 0.000 1.119 255 I CB 1.398 39.277 38.000 -0.201 0.000 1.261 255 I HN 0.437 nan 8.210 nan 0.000 0.448 256 D N 6.882 127.132 120.400 -0.250 0.000 2.420 256 D HA 0.205 4.836 4.640 -0.015 0.000 0.255 256 D C -0.964 175.316 176.300 -0.033 0.000 1.185 256 D CA -0.214 53.733 54.000 -0.090 0.000 0.904 256 D CB 0.976 41.768 40.800 -0.013 0.000 1.102 256 D HN 0.512 nan 8.370 nan 0.000 0.534 257 N N 3.813 122.526 118.700 0.021 0.000 2.314 257 N HA 0.157 4.888 4.740 -0.015 0.000 0.304 257 N C 0.722 176.280 175.510 0.080 0.000 1.073 257 N CA -0.585 52.504 53.050 0.066 0.000 0.822 257 N CB 1.685 40.248 38.487 0.127 0.000 1.280 257 N HN 0.221 nan 8.380 nan 0.000 0.489 258 I N 3.309 123.923 120.570 0.073 0.000 2.394 258 I HA -0.112 4.049 4.170 -0.015 0.000 0.251 258 I C 1.659 177.902 176.117 0.209 0.000 1.136 258 I CA 1.053 62.407 61.300 0.089 0.000 1.425 258 I CB -0.385 37.619 38.000 0.006 0.000 1.079 258 I HN 0.669 nan 8.210 nan 0.000 0.425 259 F N 1.365 121.376 119.950 0.102 0.000 2.234 259 F HA -0.137 4.382 4.527 -0.013 0.000 0.299 259 F C 2.400 178.267 175.800 0.112 0.000 1.087 259 F CA 1.492 59.565 58.000 0.123 0.000 1.340 259 F CB -0.317 38.791 39.000 0.180 0.000 1.031 259 F HN -0.057 nan 8.300 nan 0.000 0.500 260 R N -0.969 119.535 120.500 0.007 0.000 2.189 260 R HA -0.112 4.219 4.340 -0.015 0.000 0.218 260 R C 2.151 178.404 176.300 -0.077 0.000 1.074 260 R CA 1.197 57.238 56.100 -0.099 0.000 0.991 260 R CB -0.732 29.577 30.300 0.016 0.000 0.883 260 R HN 0.424 nan 8.270 nan 0.000 0.457 261 F N 1.564 121.433 119.950 -0.135 0.000 2.113 261 F HA -0.166 4.349 4.527 -0.019 0.000 0.297 261 F C 2.051 177.763 175.800 -0.148 0.000 1.103 261 F CA 1.594 59.523 58.000 -0.117 0.000 1.248 261 F CB -0.395 38.551 39.000 -0.091 0.000 0.999 261 F HN -0.197 nan 8.300 nan 0.000 0.475 262 T N 0.574 114.987 114.554 -0.234 0.000 2.708 262 T HA -0.266 4.075 4.350 -0.015 0.000 0.266 262 T C 1.950 176.432 174.700 -0.364 0.000 1.037 262 T CA 1.686 63.582 62.100 -0.341 0.000 1.146 262 T CB -0.472 68.281 68.868 -0.191 0.000 0.865 262 T HN 0.473 nan 8.240 nan 0.000 0.435 263 Q N 0.730 120.228 119.800 -0.503 0.000 2.096 263 Q HA -0.144 4.187 4.340 -0.015 0.000 0.204 263 Q C 2.448 178.299 176.000 -0.247 0.000 0.982 263 Q CA 1.721 57.275 55.803 -0.416 0.000 0.850 263 Q CB -0.316 28.091 28.738 -0.552 0.000 0.901 263 Q HN 0.530 nan 8.270 nan 0.000 0.422 264 A N 0.520 123.193 122.820 -0.245 0.000 1.930 264 A HA -0.068 4.243 4.320 -0.015 0.000 0.217 264 A C 2.295 179.760 177.584 -0.199 0.000 1.175 264 A CA 1.495 53.422 52.037 -0.183 0.000 0.627 264 A CB -1.171 17.739 19.000 -0.150 0.000 0.815 264 A HN 0.612 nan 8.150 nan 0.000 0.443 265 G N -0.864 107.755 108.800 -0.301 0.000 2.422 265 G HA2 -0.208 3.743 3.960 -0.015 0.000 0.218 265 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.218 265 G C 1.917 176.725 174.900 -0.154 0.000 1.146 265 G CA 1.479 46.416 45.100 -0.271 0.000 0.769 265 G HN 0.559 nan 8.290 nan 0.000 0.547 266 S N 0.187 115.812 115.700 -0.126 0.000 2.368 266 S HA -0.087 4.374 4.470 -0.015 0.000 0.224 266 S C 2.245 176.805 174.600 -0.067 0.000 1.029 266 S CA 1.779 59.944 58.200 -0.058 0.000 0.988 266 S CB -0.257 62.929 63.200 -0.024 0.000 0.838 266 S HN 0.587 nan 8.310 nan 0.000 0.462 267 E N 0.108 120.258 120.200 -0.084 0.000 2.072 267 E HA -0.086 4.255 4.350 -0.015 0.000 0.191 267 E C 2.160 178.727 176.600 -0.055 0.000 0.985 267 E CA 1.372 57.732 56.400 -0.067 0.000 0.801 267 E CB -0.215 29.443 29.700 -0.070 0.000 0.750 267 E HN 0.349 nan 8.360 nan 0.000 0.452 268 V N 0.868 120.743 119.914 -0.064 0.000 2.295 268 V HA -0.280 3.831 4.120 -0.015 0.000 0.246 268 V C 2.431 178.501 176.094 -0.039 0.000 1.049 268 V CA 1.970 64.240 62.300 -0.049 0.000 1.024 268 V CB -0.501 31.288 31.823 -0.057 0.000 0.648 268 V HN 0.267 nan 8.190 nan 0.000 0.447 269 S N -0.378 115.295 115.700 -0.045 0.000 2.370 269 S HA -0.214 4.247 4.470 -0.015 0.000 0.226 269 S C 2.154 176.739 174.600 -0.024 0.000 1.033 269 S CA 1.713 59.894 58.200 -0.031 0.000 1.011 269 S CB -0.378 62.804 63.200 -0.029 0.000 0.852 269 S HN 0.624 nan 8.310 nan 0.000 0.457 270 A N 1.604 124.407 122.820 -0.029 0.000 1.883 270 A HA -0.014 4.297 4.320 -0.015 0.000 0.217 270 A C 2.219 179.791 177.584 -0.020 0.000 1.186 270 A CA 1.616 53.638 52.037 -0.025 0.000 0.624 270 A CB -0.924 18.057 19.000 -0.032 0.000 0.822 270 A HN 0.585 nan 8.150 nan 0.000 0.444 271 L N -0.817 120.392 121.223 -0.022 0.000 2.131 271 L HA -0.127 4.203 4.340 -0.015 0.000 0.210 271 L C 2.040 178.903 176.870 -0.011 0.000 1.092 271 L CA 0.836 55.667 54.840 -0.016 0.000 0.759 271 L CB -0.458 41.591 42.059 -0.017 0.000 0.903 271 L HN 0.362 nan 8.230 nan 0.000 0.435 272 L N -0.356 120.860 121.223 -0.011 0.000 2.599 272 L HA 0.099 4.430 4.340 -0.015 0.000 0.230 272 L C 1.444 178.311 176.870 -0.005 0.000 1.141 272 L CA 0.500 55.336 54.840 -0.006 0.000 0.877 272 L CB -0.439 41.615 42.059 -0.007 0.000 1.009 272 L HN 0.481 nan 8.230 nan 0.000 0.447 273 G N 0.610 109.405 108.800 -0.007 0.000 2.148 273 G HA2 -0.300 3.651 3.960 -0.015 0.000 0.254 273 G HA3 -0.300 3.651 3.960 -0.015 0.000 0.254 273 G C 0.296 175.193 174.900 -0.005 0.000 0.981 273 G CA -0.201 44.895 45.100 -0.006 0.000 0.670 273 G HN 0.371 nan 8.290 nan 0.000 0.528 274 R N -0.258 120.238 120.500 -0.006 0.000 2.491 274 R HA 0.479 4.810 4.340 -0.015 0.000 0.283 274 R C 1.026 177.324 176.300 -0.004 0.000 1.072 274 R CA -0.454 55.643 56.100 -0.005 0.000 1.048 274 R CB 0.698 30.994 30.300 -0.006 0.000 0.983 274 R HN 0.340 nan 8.270 nan 0.000 0.450 275 I N 5.508 126.077 120.570 -0.001 0.000 2.598 275 I HA 0.035 4.196 4.170 -0.015 0.000 0.284 275 I C -1.722 174.397 176.117 0.004 0.000 1.140 275 I CA -1.629 59.671 61.300 0.001 0.000 1.420 275 I CB 0.484 38.485 38.000 0.003 0.000 1.387 275 I HN 0.296 nan 8.210 nan 0.000 0.553 276 P HA 0.063 nan 4.420 nan 0.000 0.269 276 P C -0.233 177.079 177.300 0.020 0.000 1.215 276 P CA -0.060 63.044 63.100 0.006 0.000 0.780 276 P CB 0.831 32.524 31.700 -0.011 0.000 0.898 277 S N 1.220 116.945 115.700 0.042 0.000 2.590 277 S HA 0.650 5.111 4.470 -0.015 0.000 0.282 277 S C -0.196 174.444 174.600 0.067 0.000 1.136 277 S CA -0.414 57.820 58.200 0.056 0.000 1.030 277 S CB -0.024 63.221 63.200 0.075 0.000 1.195 277 S HN 0.514 nan 8.310 nan 0.000 0.506 278 A N 0.345 123.217 122.820 0.087 0.000 2.540 278 A HA 0.391 4.702 4.320 -0.015 0.000 0.239 278 A C 1.017 178.680 177.584 0.132 0.000 1.061 278 A CA 0.440 52.533 52.037 0.094 0.000 0.758 278 A CB -0.865 18.193 19.000 0.096 0.000 0.991 278 A HN 1.625 nan 8.150 nan 0.000 0.502 279 V N 1.218 121.170 119.914 0.064 0.000 2.666 279 V HA -0.318 3.793 4.120 -0.015 0.000 0.147 279 V C 1.808 177.796 176.094 -0.177 0.000 0.450 279 V CA 1.680 63.981 62.300 0.002 0.000 1.232 279 V CB -2.427 29.470 31.823 0.123 0.000 1.437 279 V HN 2.945 nan 8.190 nan 0.000 1.056 280 G N -2.475 106.258 108.800 -0.112 0.000 2.176 280 G HA2 -0.332 3.619 3.960 -0.015 0.000 0.253 280 G HA3 -0.332 3.619 3.960 -0.015 0.000 0.253 280 G C -0.098 174.692 174.900 -0.183 0.000 0.979 280 G CA 0.312 45.316 45.100 -0.160 0.000 0.641 280 G HN 0.880 nan 8.290 nan 0.000 0.530 281 Y N 1.857 122.162 120.300 0.008 0.000 2.330 281 Y HA 0.378 4.919 4.550 -0.015 0.000 0.341 281 Y C 1.501 177.389 175.900 -0.021 0.000 1.278 281 Y CA -0.051 58.044 58.100 -0.009 0.000 1.453 281 Y CB 0.452 38.914 38.460 0.004 0.000 1.342 281 Y HN 0.394 nan 8.280 nan 0.000 0.590 282 Q N 3.500 123.390 119.800 0.150 0.000 2.395 282 Q HA 0.022 4.353 4.340 -0.015 0.000 0.271 282 Q C -2.258 173.776 176.000 0.057 0.000 1.026 282 Q CA -1.495 54.342 55.803 0.057 0.000 0.900 282 Q CB 0.790 29.533 28.738 0.010 0.000 1.266 282 Q HN 0.401 nan 8.270 nan 0.000 0.430 283 P HA -0.109 nan 4.420 nan 0.000 0.222 283 P C 0.888 178.200 177.300 0.020 0.000 1.147 283 P CA 1.462 64.579 63.100 0.029 0.000 0.790 283 P CB -0.115 31.596 31.700 0.018 0.000 0.780 284 T N -3.346 111.214 114.554 0.010 0.000 3.324 284 T HA 0.111 4.452 4.350 -0.015 0.000 0.250 284 T C 1.447 176.145 174.700 -0.003 0.000 1.059 284 T CA -0.317 61.785 62.100 0.003 0.000 0.951 284 T CB -0.900 67.963 68.868 -0.007 0.000 1.030 284 T HN -0.153 nan 8.240 nan 0.000 0.576 285 L N 1.820 123.043 121.223 -0.001 0.000 1.997 285 L HA -0.027 4.304 4.340 -0.015 0.000 0.216 285 L C 2.672 179.539 176.870 -0.004 0.000 1.074 285 L CA 2.317 57.142 54.840 -0.025 0.000 0.763 285 L CB -1.121 40.909 42.059 -0.049 0.000 0.890 285 L HN 0.387 nan 8.230 nan 0.000 0.434 286 A N -1.779 121.052 122.820 0.017 0.000 1.968 286 A HA -0.129 4.182 4.320 -0.015 0.000 0.217 286 A C 2.280 179.910 177.584 0.077 0.000 1.169 286 A CA 1.878 53.948 52.037 0.055 0.000 0.638 286 A CB -1.123 17.906 19.000 0.049 0.000 0.812 286 A HN 0.640 nan 8.150 nan 0.000 0.446 287 T N -2.372 112.213 114.554 0.052 0.000 2.896 287 T HA -0.097 4.244 4.350 -0.015 0.000 0.263 287 T C 1.358 176.093 174.700 0.059 0.000 1.050 287 T CA 1.212 63.345 62.100 0.054 0.000 1.140 287 T CB -0.420 68.469 68.868 0.036 0.000 0.877 287 T HN 0.297 nan 8.240 nan 0.000 0.457 288 D N 1.113 121.539 120.400 0.042 0.000 2.116 288 D HA -0.090 4.541 4.640 -0.015 0.000 0.193 288 D C 1.936 178.340 176.300 0.172 0.000 0.998 288 D CA 1.260 55.291 54.000 0.051 0.000 0.836 288 D CB -0.393 40.367 40.800 -0.066 0.000 0.951 288 D HN 0.306 nan 8.370 nan 0.000 0.449 289 M N 0.638 120.331 119.600 0.155 0.000 2.099 289 M HA 0.014 4.485 4.480 -0.015 0.000 0.262 289 M C 2.002 178.266 176.300 -0.060 0.000 1.067 289 M CA 1.852 57.242 55.300 0.150 0.000 1.124 289 M CB -0.786 31.878 32.600 0.105 0.000 1.353 289 M HN 0.001 nan 8.290 nan 0.000 0.410 290 G N -1.383 107.424 108.800 0.011 0.000 2.418 290 G HA2 -0.225 3.726 3.960 -0.015 0.000 0.217 290 G HA3 -0.225 3.726 3.960 -0.015 0.000 0.217 290 G C 1.441 176.338 174.900 -0.004 0.000 1.158 290 G CA 1.545 46.654 45.100 0.014 0.000 0.771 290 G HN 0.597 nan 8.290 nan 0.000 0.545 291 T N -1.643 112.931 114.554 0.033 0.000 2.915 291 T HA -0.017 4.324 4.350 -0.015 0.000 0.269 291 T C 2.194 176.900 174.700 0.009 0.000 1.071 291 T CA 1.392 63.515 62.100 0.038 0.000 1.132 291 T CB -0.096 68.811 68.868 0.067 0.000 0.878 291 T HN 0.123 nan 8.240 nan 0.000 0.479 292 M N 0.703 120.295 119.600 -0.014 0.000 2.171 292 M HA 0.040 4.511 4.480 -0.015 0.000 0.260 292 M C 2.318 178.510 176.300 -0.181 0.000 1.087 292 M CA 1.404 56.645 55.300 -0.099 0.000 1.154 292 M CB -0.718 31.785 32.600 -0.162 0.000 1.331 292 M HN 0.170 nan 8.290 nan 0.000 0.431 293 Q N 0.512 120.152 119.800 -0.267 0.000 2.084 293 Q HA -0.162 4.169 4.340 -0.015 0.000 0.202 293 Q C 1.733 177.647 176.000 -0.144 0.000 0.978 293 Q CA 1.291 56.913 55.803 -0.302 0.000 0.844 293 Q CB -0.505 27.845 28.738 -0.647 0.000 0.898 293 Q HN 0.561 nan 8.270 nan 0.000 0.426 294 E N 0.538 120.691 120.200 -0.079 0.000 2.333 294 E HA -0.134 4.207 4.350 -0.015 0.000 0.198 294 E C 1.788 178.378 176.600 -0.016 0.000 1.007 294 E CA 0.479 56.878 56.400 -0.002 0.000 0.845 294 E CB -0.067 29.656 29.700 0.038 0.000 0.766 294 E HN 0.311 nan 8.360 nan 0.000 0.507 295 R N 0.035 120.510 120.500 -0.042 0.000 2.236 295 R HA 0.109 4.440 4.340 -0.015 0.000 0.208 295 R C 0.766 177.037 176.300 -0.048 0.000 1.036 295 R CA 0.228 56.305 56.100 -0.038 0.000 1.001 295 R CB 0.139 30.412 30.300 -0.044 0.000 0.896 295 R HN 0.053 nan 8.270 nan 0.000 0.464 296 I N 1.159 121.690 120.570 -0.066 0.000 2.291 296 I HA 0.096 4.257 4.170 -0.015 0.000 0.292 296 I C 0.108 176.195 176.117 -0.049 0.000 1.064 296 I CA 0.191 61.449 61.300 -0.070 0.000 1.269 296 I CB 1.307 39.244 38.000 -0.104 0.000 1.418 296 I HN -0.070 nan 8.210 nan 0.000 0.485 297 T N 3.016 117.545 114.554 -0.042 0.000 2.733 297 T HA 0.288 4.629 4.350 -0.015 0.000 0.312 297 T C -0.808 173.871 174.700 -0.036 0.000 1.590 297 T CA -0.516 61.563 62.100 -0.034 0.000 1.005 297 T CB 1.468 70.321 68.868 -0.024 0.000 1.528 297 T HN 0.367 nan 8.240 nan 0.000 0.496 298 T N 2.831 117.363 114.554 -0.036 0.000 2.780 298 T HA 0.596 4.937 4.350 -0.015 0.000 0.294 298 T C 0.497 175.172 174.700 -0.041 0.000 0.949 298 T CA -0.415 61.663 62.100 -0.036 0.000 1.074 298 T CB 0.801 69.647 68.868 -0.035 0.000 0.910 298 T HN 0.846 nan 8.240 nan 0.000 0.501 299 T N 0.281 114.812 114.554 -0.037 0.000 2.841 299 T HA 0.488 4.829 4.350 -0.015 0.000 0.276 299 T C 1.165 175.842 174.700 -0.038 0.000 1.003 299 T CA -1.044 61.031 62.100 -0.041 0.000 0.995 299 T CB 1.417 70.265 68.868 -0.034 0.000 1.260 299 T HN 0.331 nan 8.240 nan 0.000 0.581 300 K N 0.043 120.420 120.400 -0.039 0.000 2.097 300 K HA -0.004 4.307 4.320 -0.015 0.000 0.206 300 K C 2.168 178.752 176.600 -0.027 0.000 1.049 300 K CA 1.206 57.473 56.287 -0.034 0.000 0.933 300 K CB -0.147 32.333 32.500 -0.033 0.000 0.717 300 K HN 0.377 nan 8.250 nan 0.000 0.442 301 K N -0.557 119.827 120.400 -0.027 0.000 2.057 301 K HA 0.003 4.314 4.320 -0.015 0.000 0.206 301 K C 1.016 177.604 176.600 -0.020 0.000 1.050 301 K CA 1.208 57.480 56.287 -0.026 0.000 0.935 301 K CB 0.199 32.679 32.500 -0.033 0.000 0.715 301 K HN 0.325 nan 8.250 nan 0.000 0.439 302 G N -1.666 107.123 108.800 -0.019 0.000 2.485 302 G HA2 0.341 4.292 3.960 -0.015 0.000 0.182 302 G HA3 0.341 4.292 3.960 -0.015 0.000 0.182 302 G C -1.488 173.402 174.900 -0.017 0.000 1.172 302 G CA -0.127 44.965 45.100 -0.013 0.000 0.996 302 G HN 0.207 nan 8.290 nan 0.000 0.496 303 S N -1.111 114.580 115.700 -0.016 0.000 2.537 303 S HA 0.715 5.176 4.470 -0.015 0.000 0.271 303 S C -1.336 173.248 174.600 -0.026 0.000 1.148 303 S CA -0.719 57.466 58.200 -0.026 0.000 0.868 303 S CB 1.636 64.816 63.200 -0.034 0.000 1.115 303 S HN 0.842 nan 8.310 nan 0.000 0.461 304 I N 2.486 123.035 120.570 -0.035 0.000 2.362 304 I HA 0.382 4.543 4.170 -0.015 0.000 0.289 304 I C -0.257 175.811 176.117 -0.082 0.000 0.994 304 I CA -0.341 60.931 61.300 -0.047 0.000 1.158 304 I CB 1.962 39.940 38.000 -0.036 0.000 1.315 304 I HN 0.661 nan 8.210 nan 0.000 0.451 305 T N 3.995 118.482 114.554 -0.113 0.000 2.829 305 T HA 0.333 4.674 4.350 -0.015 0.000 0.282 305 T C -0.230 174.334 174.700 -0.226 0.000 0.990 305 T CA -0.531 61.478 62.100 -0.153 0.000 1.028 305 T CB 1.576 70.360 68.868 -0.140 0.000 0.951 305 T HN 0.505 nan 8.240 nan 0.000 0.460 306 S N 1.992 117.542 115.700 -0.251 0.000 2.519 306 S HA 0.583 5.044 4.470 -0.015 0.000 0.309 306 S C -0.667 173.726 174.600 -0.346 0.000 1.100 306 S CA -0.656 57.363 58.200 -0.302 0.000 1.059 306 S CB 0.646 63.710 63.200 -0.226 0.000 1.008 306 S HN 0.469 nan 8.310 nan 0.000 0.478 307 V N 5.931 125.590 119.914 -0.424 0.000 2.370 307 V HA 0.453 4.564 4.120 -0.015 0.000 0.279 307 V C -0.343 175.680 176.094 -0.119 0.000 1.029 307 V CA -0.448 61.685 62.300 -0.278 0.000 0.870 307 V CB 1.201 32.911 31.823 -0.188 0.000 0.984 307 V HN 0.857 nan 8.190 nan 0.000 0.451 308 Q N 3.449 123.188 119.800 -0.101 0.000 2.339 308 Q HA 0.649 4.980 4.340 -0.015 0.000 0.268 308 Q C -0.169 175.787 176.000 -0.073 0.000 1.027 308 Q CA -0.492 55.261 55.803 -0.083 0.000 0.759 308 Q CB 2.151 30.823 28.738 -0.110 0.000 1.244 308 Q HN 0.882 nan 8.270 nan 0.000 0.464 309 A N 4.370 127.177 122.820 -0.022 0.000 2.492 309 A HA 0.303 4.614 4.320 -0.015 0.000 0.254 309 A C -0.156 177.390 177.584 -0.062 0.000 1.091 309 A CA -0.029 51.991 52.037 -0.028 0.000 0.768 309 A CB 0.112 19.146 19.000 0.057 0.000 1.028 309 A HN 0.648 nan 8.150 nan 0.000 0.498 310 I N 2.988 123.435 120.570 -0.205 0.000 2.362 310 I HA 0.186 4.347 4.170 -0.015 0.000 0.289 310 I C -0.639 175.460 176.117 -0.030 0.000 0.994 310 I CA -0.274 60.908 61.300 -0.196 0.000 1.158 310 I CB 0.998 38.648 38.000 -0.583 0.000 1.315 310 I HN 0.731 nan 8.210 nan 0.000 0.451 311 Y N 6.348 126.636 120.300 -0.019 0.000 2.330 311 Y HA 0.457 4.998 4.550 -0.016 0.000 0.336 311 Y C -0.413 175.414 175.900 -0.122 0.000 1.036 311 Y CA -0.504 57.565 58.100 -0.052 0.000 1.125 311 Y CB 1.528 39.941 38.460 -0.078 0.000 1.194 311 Y HN 0.289 nan 8.280 nan 0.000 0.469 312 V N 9.257 128.793 119.914 -0.629 0.000 2.311 312 V HA 0.299 4.410 4.120 -0.015 0.000 0.275 312 V C -2.141 173.562 176.094 -0.651 0.000 1.022 312 V CA -2.017 60.036 62.300 -0.411 0.000 0.830 312 V CB 0.684 32.444 31.823 -0.105 0.000 1.012 312 V HN 0.695 nan 8.190 nan 0.000 0.452 313 P HA 0.116 nan 4.420 nan 0.000 0.268 313 P C 0.594 177.825 177.300 -0.115 0.000 1.204 313 P CA 0.733 63.700 63.100 -0.222 0.000 0.768 313 P CB 0.974 32.610 31.700 -0.107 0.000 0.842 314 A N 3.523 126.308 122.820 -0.058 0.000 2.790 314 A HA -0.252 4.059 4.320 -0.015 0.000 0.277 314 A C 0.869 178.425 177.584 -0.046 0.000 1.435 314 A CA 1.274 53.296 52.037 -0.024 0.000 0.877 314 A CB -2.553 16.453 19.000 0.011 0.000 1.007 314 A HN 0.638 nan 8.150 nan 0.000 0.613 315 D N -1.335 119.001 120.400 -0.107 0.000 2.792 315 D HA -0.204 4.427 4.640 -0.015 0.000 0.231 315 D C -0.189 176.094 176.300 -0.028 0.000 1.160 315 D CA 1.949 55.901 54.000 -0.080 0.000 0.697 315 D CB -0.935 39.835 40.800 -0.050 0.000 1.070 315 D HN 0.938 nan 8.370 nan 0.000 0.426 316 D N 0.248 120.635 120.400 -0.021 0.000 2.443 316 D HA 0.258 4.889 4.640 -0.015 0.000 0.221 316 D C 1.373 177.696 176.300 0.039 0.000 1.097 316 D CA -0.518 53.492 54.000 0.016 0.000 0.865 316 D CB 0.452 41.267 40.800 0.024 0.000 1.034 316 D HN 0.062 nan 8.370 nan 0.000 0.511 317 L N 2.516 123.789 121.223 0.083 0.000 2.465 317 L HA -0.018 4.313 4.340 -0.015 0.000 0.224 317 L C 2.100 179.056 176.870 0.142 0.000 1.145 317 L CA 1.126 56.074 54.840 0.181 0.000 0.834 317 L CB -0.302 41.903 42.059 0.242 0.000 0.944 317 L HN 0.484 nan 8.230 nan 0.000 0.451 318 T N -4.976 109.628 114.554 0.083 0.000 3.086 318 T HA -0.010 4.331 4.350 -0.015 0.000 0.250 318 T C 0.683 175.408 174.700 0.042 0.000 1.074 318 T CA -0.481 61.658 62.100 0.064 0.000 0.988 318 T CB -0.240 68.662 68.868 0.057 0.000 0.988 318 T HN 0.155 nan 8.240 nan 0.000 0.530 319 D N 2.456 122.878 120.400 0.036 0.000 2.455 319 D HA 0.063 4.694 4.640 -0.015 0.000 0.241 319 D C -1.478 174.821 176.300 -0.003 0.000 1.138 319 D CA -1.581 52.456 54.000 0.062 0.000 0.877 319 D CB 1.699 42.553 40.800 0.090 0.000 1.187 319 D HN 0.005 nan 8.370 nan 0.000 0.451 320 P HA -0.195 nan 4.420 nan 0.000 0.217 320 P C 0.878 177.982 177.300 -0.328 0.000 1.151 320 P CA 1.876 64.888 63.100 -0.147 0.000 0.849 320 P CB 0.128 31.755 31.700 -0.122 0.000 0.787 321 A N 0.174 122.718 122.820 -0.460 0.000 1.835 321 A HA -0.129 4.182 4.320 -0.015 0.000 0.215 321 A C 0.027 177.482 177.584 -0.216 0.000 1.199 321 A CA 2.338 54.175 52.037 -0.334 0.000 0.615 321 A CB -2.287 16.711 19.000 -0.004 0.000 0.838 321 A HN 0.225 nan 8.150 nan 0.000 0.444 322 P HA -0.101 nan 4.420 nan 0.000 0.217 322 P C 1.606 178.311 177.300 -0.990 0.000 1.150 322 P CA 1.927 64.608 63.100 -0.698 0.000 0.832 322 P CB -0.198 31.125 31.700 -0.628 0.000 0.787 323 A N 0.169 122.707 122.820 -0.469 0.000 1.883 323 A HA -0.166 4.145 4.320 -0.015 0.000 0.217 323 A C 2.366 179.885 177.584 -0.109 0.000 1.186 323 A CA 2.648 54.568 52.037 -0.195 0.000 0.624 323 A CB -1.971 16.996 19.000 -0.055 0.000 0.822 323 A HN 0.201 nan 8.150 nan 0.000 0.444 324 T N -0.183 114.299 114.554 -0.120 0.000 2.821 324 T HA -0.103 4.238 4.350 -0.015 0.000 0.267 324 T C 1.977 176.715 174.700 0.064 0.000 1.046 324 T CA 1.880 63.966 62.100 -0.025 0.000 1.139 324 T CB -0.534 68.309 68.868 -0.042 0.000 0.871 324 T HN 0.591 nan 8.240 nan 0.000 0.454 325 T N 1.997 116.538 114.554 -0.022 0.000 2.777 325 T HA -0.017 4.324 4.350 -0.015 0.000 0.266 325 T C 1.537 176.369 174.700 0.220 0.000 1.040 325 T CA 0.794 62.941 62.100 0.079 0.000 1.141 325 T CB -0.440 68.414 68.868 -0.023 0.000 0.868 325 T HN 0.242 nan 8.240 nan 0.000 0.444 326 F N 2.006 122.018 119.950 0.102 0.000 2.250 326 F HA 0.075 4.593 4.527 -0.015 0.000 0.301 326 F C 2.658 178.479 175.800 0.034 0.000 1.077 326 F CA -0.157 57.893 58.000 0.084 0.000 1.348 326 F CB -1.434 37.613 39.000 0.078 0.000 1.040 326 F HN 0.176 nan 8.300 nan 0.000 0.509 327 A N -0.950 121.967 122.820 0.162 0.000 2.076 327 A HA -0.195 4.116 4.320 -0.015 0.000 0.220 327 A C 1.832 179.315 177.584 -0.170 0.000 1.160 327 A CA 1.630 53.639 52.037 -0.048 0.000 0.653 327 A CB -0.876 18.022 19.000 -0.170 0.000 0.801 327 A HN 0.476 nan 8.150 nan 0.000 0.455 328 H N -1.404 117.713 119.070 0.080 0.000 2.622 328 H HA 0.307 4.854 4.556 -0.015 0.000 0.269 328 H C -0.012 175.336 175.328 0.034 0.000 0.977 328 H CA -0.079 55.993 56.048 0.040 0.000 1.179 328 H CB 0.129 29.900 29.762 0.015 0.000 1.458 328 H HN 0.331 nan 8.280 nan 0.000 0.531 329 L N 1.432 122.750 121.223 0.159 0.000 2.350 329 L HA 0.116 4.447 4.340 -0.015 0.000 0.275 329 L C 0.786 177.685 176.870 0.050 0.000 1.099 329 L CA -0.124 54.778 54.840 0.104 0.000 0.808 329 L CB 1.137 43.289 42.059 0.154 0.000 1.149 329 L HN 0.016 nan 8.230 nan 0.000 0.442 330 D N 1.352 121.761 120.400 0.016 0.000 2.454 330 D HA 0.304 4.935 4.640 -0.015 0.000 0.214 330 D C 0.243 176.547 176.300 0.006 0.000 1.088 330 D CA 0.406 54.408 54.000 0.004 0.000 0.855 330 D CB 1.469 42.263 40.800 -0.010 0.000 1.025 330 D HN 0.572 nan 8.370 nan 0.000 0.502 331 A N 0.300 123.123 122.820 0.005 0.000 2.599 331 A HA 0.612 4.923 4.320 -0.015 0.000 0.290 331 A C -0.887 176.733 177.584 0.060 0.000 1.101 331 A CA -0.582 51.474 52.037 0.031 0.000 0.674 331 A CB 1.499 20.528 19.000 0.048 0.000 1.277 331 A HN -0.029 nan 8.150 nan 0.000 0.419 332 T N -1.385 113.232 114.554 0.106 0.000 2.893 332 T HA 0.739 5.080 4.350 -0.015 0.000 0.293 332 T C -0.716 174.116 174.700 0.220 0.000 1.027 332 T CA -0.502 61.717 62.100 0.198 0.000 0.988 332 T CB 1.637 70.600 68.868 0.159 0.000 1.043 332 T HN 0.689 nan 8.240 nan 0.000 0.461 333 T N 2.457 117.182 114.554 0.284 0.000 2.809 333 T HA 0.495 4.836 4.350 -0.015 0.000 0.296 333 T C -0.260 174.618 174.700 0.297 0.000 1.015 333 T CA -0.566 61.700 62.100 0.277 0.000 0.954 333 T CB 0.919 69.975 68.868 0.314 0.000 0.950 333 T HN 0.637 nan 8.240 nan 0.000 0.450 334 V N 5.695 125.736 119.914 0.211 0.000 2.318 334 V HA 0.337 4.447 4.120 -0.015 0.000 0.271 334 V C 0.094 176.282 176.094 0.156 0.000 1.030 334 V CA -0.700 61.710 62.300 0.185 0.000 0.844 334 V CB 0.584 32.439 31.823 0.053 0.000 1.015 334 V HN 0.759 nan 8.190 nan 0.000 0.460 335 L N 4.390 125.722 121.223 0.182 0.000 2.276 335 L HA 0.504 4.835 4.340 -0.015 0.000 0.286 335 L C 0.444 177.389 176.870 0.125 0.000 1.061 335 L CA 0.364 55.296 54.840 0.153 0.000 0.807 335 L CB 1.524 43.685 42.059 0.170 0.000 1.177 335 L HN 0.655 nan 8.230 nan 0.000 0.429 336 S N 2.505 118.262 115.700 0.095 0.000 2.513 336 S HA 0.364 4.825 4.470 -0.015 0.000 0.299 336 S C 0.730 175.369 174.600 0.065 0.000 1.087 336 S CA -0.747 57.495 58.200 0.070 0.000 1.012 336 S CB 1.815 65.040 63.200 0.043 0.000 1.044 336 S HN 0.730 nan 8.310 nan 0.000 0.485 337 R N 3.141 123.679 120.500 0.063 0.000 2.092 337 R HA 0.024 4.355 4.340 -0.015 0.000 0.231 337 R C 2.098 178.420 176.300 0.037 0.000 1.119 337 R CA 1.713 57.850 56.100 0.061 0.000 0.970 337 R CB -0.633 29.703 30.300 0.060 0.000 0.864 337 R HN 0.750 nan 8.270 nan 0.000 0.440 338 A N 1.199 124.034 122.820 0.025 0.000 1.902 338 A HA -0.132 4.179 4.320 -0.015 0.000 0.217 338 A C 1.988 179.565 177.584 -0.011 0.000 1.181 338 A CA 1.232 53.274 52.037 0.009 0.000 0.623 338 A CB -0.372 18.634 19.000 0.010 0.000 0.818 338 A HN 0.287 nan 8.150 nan 0.000 0.443 339 I N -0.248 120.311 120.570 -0.017 0.000 2.439 339 I HA -0.152 4.009 4.170 -0.015 0.000 0.251 339 I C 2.818 178.844 176.117 -0.152 0.000 1.139 339 I CA 1.253 62.517 61.300 -0.059 0.000 1.438 339 I CB -1.641 36.338 38.000 -0.035 0.000 1.085 339 I HN 0.353 nan 8.210 nan 0.000 0.427 340 A N 0.713 123.473 122.820 -0.100 0.000 1.897 340 A HA -0.162 4.149 4.320 -0.015 0.000 0.215 340 A C 2.215 179.739 177.584 -0.101 0.000 1.181 340 A CA 1.194 53.149 52.037 -0.136 0.000 0.620 340 A CB -0.554 18.538 19.000 0.154 0.000 0.821 340 A HN 0.422 nan 8.150 nan 0.000 0.443 341 E N -0.356 119.836 120.200 -0.014 0.000 2.268 341 E HA -0.039 4.302 4.350 -0.015 0.000 0.195 341 E C 1.451 178.036 176.600 -0.025 0.000 0.995 341 E CA 0.473 56.881 56.400 0.013 0.000 0.836 341 E CB -0.183 29.532 29.700 0.024 0.000 0.763 341 E HN 0.584 nan 8.360 nan 0.000 0.491 342 L N -0.495 120.684 121.223 -0.072 0.000 2.610 342 L HA 0.052 4.383 4.340 -0.015 0.000 0.232 342 L C 1.449 178.249 176.870 -0.117 0.000 1.149 342 L CA 0.489 55.281 54.840 -0.080 0.000 0.872 342 L CB 0.040 42.060 42.059 -0.066 0.000 0.992 342 L HN 0.306 nan 8.230 nan 0.000 0.447 343 G N -0.080 108.611 108.800 -0.181 0.000 2.159 343 G HA2 -0.243 3.708 3.960 -0.015 0.000 0.256 343 G HA3 -0.243 3.708 3.960 -0.015 0.000 0.256 343 G C 0.276 175.025 174.900 -0.251 0.000 0.977 343 G CA -0.363 44.654 45.100 -0.137 0.000 0.652 343 G HN 0.134 nan 8.290 nan 0.000 0.531 344 I N 1.100 121.429 120.570 -0.402 0.000 2.337 344 I HA 0.458 4.619 4.170 -0.015 0.000 0.291 344 I C -0.180 175.578 176.117 -0.599 0.000 1.046 344 I CA -0.729 60.408 61.300 -0.272 0.000 1.324 344 I CB -0.128 37.804 38.000 -0.113 0.000 1.409 344 I HN 0.081 nan 8.210 nan 0.000 0.494 345 Y N 7.062 127.331 120.300 -0.052 0.000 2.406 345 Y HA 0.417 4.957 4.550 -0.015 0.000 0.340 345 Y C -2.134 173.579 175.900 -0.312 0.000 0.975 345 Y CA -2.851 55.159 58.100 -0.150 0.000 1.056 345 Y CB 1.688 40.051 38.460 -0.161 0.000 1.210 345 Y HN 0.418 nan 8.280 nan 0.000 0.448 346 P HA 0.067 nan 4.420 nan 0.000 0.269 346 P C -0.143 177.197 177.300 0.066 0.000 1.209 346 P CA -0.097 63.021 63.100 0.030 0.000 0.776 346 P CB 1.011 32.782 31.700 0.119 0.000 0.876 347 A N 3.092 125.995 122.820 0.138 0.000 2.728 347 A HA 0.191 4.502 4.320 -0.015 0.000 0.258 347 A C 0.464 178.090 177.584 0.069 0.000 1.454 347 A CA -0.217 51.853 52.037 0.055 0.000 1.146 347 A CB -1.138 17.932 19.000 0.116 0.000 0.985 347 A HN 0.365 nan 8.150 nan 0.000 0.603 348 V N 1.419 121.376 119.914 0.072 0.000 2.455 348 V HA 0.050 4.161 4.120 -0.015 0.000 0.273 348 V C 0.354 176.477 176.094 0.047 0.000 1.045 348 V CA -0.688 61.660 62.300 0.081 0.000 0.976 348 V CB 0.980 32.861 31.823 0.097 0.000 0.993 348 V HN 0.554 nan 8.190 nan 0.000 0.475 349 D N 8.630 129.058 120.400 0.046 0.000 2.389 349 D HA 0.069 4.700 4.640 -0.015 0.000 0.263 349 D C -1.234 175.076 176.300 0.017 0.000 1.255 349 D CA -1.594 52.420 54.000 0.024 0.000 0.914 349 D CB 1.734 42.544 40.800 0.017 0.000 1.116 349 D HN 0.303 nan 8.370 nan 0.000 0.502 350 P HA -0.014 nan 4.420 nan 0.000 0.241 350 P C 1.274 178.564 177.300 -0.017 0.000 1.191 350 P CA 0.448 63.542 63.100 -0.010 0.000 0.771 350 P CB 0.504 32.192 31.700 -0.019 0.000 0.929 351 L N -1.180 120.036 121.223 -0.011 0.000 2.500 351 L HA 0.152 4.483 4.340 -0.015 0.000 0.219 351 L C 1.706 178.560 176.870 -0.026 0.000 1.057 351 L CA 0.615 55.444 54.840 -0.018 0.000 0.854 351 L CB -0.372 41.681 42.059 -0.011 0.000 1.078 351 L HN -0.189 nan 8.230 nan 0.000 0.480 352 D N -0.156 120.227 120.400 -0.028 0.000 2.213 352 D HA -0.021 4.610 4.640 -0.015 0.000 0.205 352 D C 0.736 177.003 176.300 -0.055 0.000 0.961 352 D CA 0.520 54.487 54.000 -0.055 0.000 0.853 352 D CB 0.203 40.965 40.800 -0.064 0.000 0.967 352 D HN 0.006 nan 8.370 nan 0.000 0.496 353 S N 0.447 116.140 115.700 -0.011 0.000 2.510 353 S HA 0.379 4.840 4.470 -0.015 0.000 0.279 353 S C 0.416 175.028 174.600 0.019 0.000 1.284 353 S CA -0.322 57.892 58.200 0.024 0.000 1.059 353 S CB 0.815 64.057 63.200 0.070 0.000 0.901 353 S HN 0.271 nan 8.310 nan 0.000 0.491 354 T N -0.390 114.177 114.554 0.022 0.000 2.901 354 T HA 0.785 5.126 4.350 -0.015 0.000 0.293 354 T C -0.558 174.172 174.700 0.050 0.000 1.084 354 T CA -0.915 61.198 62.100 0.022 0.000 1.008 354 T CB 1.893 70.754 68.868 -0.012 0.000 1.170 354 T HN 0.406 nan 8.240 nan 0.000 0.509 355 S N -1.090 114.642 115.700 0.052 0.000 2.546 355 S HA 0.406 4.867 4.470 -0.015 0.000 0.272 355 S C 0.605 175.231 174.600 0.043 0.000 1.140 355 S CA -0.842 57.394 58.200 0.060 0.000 0.920 355 S CB 1.677 64.932 63.200 0.091 0.000 1.083 355 S HN 0.759 nan 8.310 nan 0.000 0.476 356 R N 2.004 122.521 120.500 0.028 0.000 2.189 356 R HA 0.049 4.380 4.340 -0.015 0.000 0.223 356 R C 1.622 177.929 176.300 0.012 0.000 1.092 356 R CA 1.735 57.844 56.100 0.016 0.000 0.989 356 R CB -0.443 29.861 30.300 0.006 0.000 0.876 356 R HN 0.806 nan 8.270 nan 0.000 0.457 357 I N -2.820 117.759 120.570 0.015 0.000 3.812 357 I HA 0.132 4.293 4.170 -0.015 0.000 0.320 357 I C 0.462 176.576 176.117 -0.005 0.000 1.276 357 I CA -0.014 61.283 61.300 -0.004 0.000 1.164 357 I CB 0.213 38.206 38.000 -0.012 0.000 1.009 357 I HN -0.092 nan 8.210 nan 0.000 0.431 358 M N 3.321 122.946 119.600 0.042 0.000 3.070 358 M HA 0.206 4.677 4.480 -0.015 0.000 0.275 358 M C -0.780 175.606 176.300 0.142 0.000 1.510 358 M CA 0.877 56.246 55.300 0.115 0.000 1.608 358 M CB -1.293 31.399 32.600 0.153 0.000 1.266 358 M HN 0.323 nan 8.290 nan 0.000 0.514 359 D N 4.011 124.428 120.400 0.027 0.000 2.964 359 D HA 0.339 4.970 4.640 -0.015 0.000 0.234 359 D C -2.206 173.955 176.300 -0.232 0.000 1.223 359 D CA -1.258 52.638 54.000 -0.173 0.000 0.889 359 D CB 3.005 43.732 40.800 -0.122 0.000 1.609 359 D HN 0.103 nan 8.370 nan 0.000 0.523 360 P HA -0.095 nan 4.420 nan 0.000 0.223 360 P C 0.660 177.883 177.300 -0.129 0.000 1.144 360 P CA 0.809 63.745 63.100 -0.273 0.000 0.783 360 P CB 0.645 32.111 31.700 -0.391 0.000 0.771 361 N N -0.372 118.244 118.700 -0.139 0.000 2.305 361 N HA 0.045 4.776 4.740 -0.015 0.000 0.179 361 N C 1.999 177.474 175.510 -0.059 0.000 1.019 361 N CA 0.720 53.720 53.050 -0.082 0.000 0.869 361 N CB -0.322 38.116 38.487 -0.081 0.000 1.000 361 N HN 0.235 nan 8.380 nan 0.000 0.431 362 I N 1.330 121.860 120.570 -0.067 0.000 2.185 362 I HA -0.087 4.074 4.170 -0.015 0.000 0.235 362 I C 1.099 177.179 176.117 -0.061 0.000 1.069 362 I CA 0.364 61.630 61.300 -0.056 0.000 1.354 362 I CB -0.383 37.584 38.000 -0.055 0.000 1.093 362 I HN -0.110 nan 8.210 nan 0.000 0.411 363 V N 0.094 119.954 119.914 -0.089 0.000 3.083 363 V HA 0.539 4.650 4.120 -0.015 0.000 0.306 363 V C 0.771 176.857 176.094 -0.013 0.000 1.077 363 V CA -0.828 61.396 62.300 -0.126 0.000 1.073 363 V CB 0.100 31.685 31.823 -0.397 0.000 1.081 363 V HN 0.273 nan 8.190 nan 0.000 0.474 364 G N 0.596 109.429 108.800 0.055 0.000 2.630 364 G HA2 0.236 4.187 3.960 -0.015 0.000 0.236 364 G HA3 0.236 4.187 3.960 -0.015 0.000 0.236 364 G C 0.935 175.923 174.900 0.146 0.000 1.248 364 G CA 0.360 45.522 45.100 0.103 0.000 0.844 364 G HN 1.227 nan 8.290 nan 0.000 0.588 365 S N -0.595 115.172 115.700 0.112 0.000 2.382 365 S HA -0.146 4.315 4.470 -0.015 0.000 0.228 365 S C 2.038 176.738 174.600 0.166 0.000 1.027 365 S CA 1.935 60.215 58.200 0.133 0.000 0.991 365 S CB -0.280 62.971 63.200 0.086 0.000 0.823 365 S HN 0.742 nan 8.310 nan 0.000 0.469 366 E N -0.838 119.444 120.200 0.138 0.000 2.150 366 E HA -0.205 4.136 4.350 -0.015 0.000 0.193 366 E C 1.830 178.513 176.600 0.139 0.000 0.985 366 E CA 1.134 57.605 56.400 0.119 0.000 0.814 366 E CB -0.168 29.590 29.700 0.096 0.000 0.752 366 E HN 0.788 nan 8.360 nan 0.000 0.466 367 H N -1.386 117.741 119.070 0.094 0.000 2.326 367 H HA -0.168 4.379 4.556 -0.015 0.000 0.301 367 H C 1.922 177.312 175.328 0.102 0.000 1.081 367 H CA 1.930 58.032 56.048 0.090 0.000 1.334 367 H CB -0.088 29.727 29.762 0.088 0.000 1.385 367 H HN 0.205 nan 8.280 nan 0.000 0.504 368 Y N 1.425 121.853 120.300 0.213 0.000 2.145 368 Y HA -0.220 4.320 4.550 -0.015 0.000 0.286 368 Y C 1.875 177.818 175.900 0.071 0.000 1.145 368 Y CA 1.958 60.138 58.100 0.132 0.000 1.148 368 Y CB -0.383 38.125 38.460 0.080 0.000 0.981 368 Y HN 0.314 nan 8.280 nan 0.000 0.507 369 D N -0.477 119.956 120.400 0.055 0.000 2.092 369 D HA -0.190 4.441 4.640 -0.015 0.000 0.193 369 D C 2.438 178.683 176.300 -0.091 0.000 0.994 369 D CA 1.909 55.881 54.000 -0.046 0.000 0.828 369 D CB -0.660 40.172 40.800 0.054 0.000 0.963 369 D HN 0.302 nan 8.370 nan 0.000 0.450 370 V N 1.307 121.194 119.914 -0.045 0.000 2.343 370 V HA -0.235 3.876 4.120 -0.015 0.000 0.247 370 V C 2.486 178.513 176.094 -0.111 0.000 1.051 370 V CA 1.862 64.133 62.300 -0.049 0.000 1.036 370 V CB -0.847 30.965 31.823 -0.019 0.000 0.654 370 V HN 0.203 nan 8.190 nan 0.000 0.451 371 A N -0.437 122.289 122.820 -0.156 0.000 1.898 371 A HA -0.166 4.145 4.320 -0.015 0.000 0.216 371 A C 2.376 179.843 177.584 -0.195 0.000 1.181 371 A CA 1.285 53.214 52.037 -0.180 0.000 0.620 371 A CB -0.437 18.501 19.000 -0.103 0.000 0.819 371 A HN 0.372 nan 8.150 nan 0.000 0.442 372 R N -0.626 119.701 120.500 -0.288 0.000 2.092 372 R HA -0.104 4.227 4.340 -0.015 0.000 0.231 372 R C 2.327 178.530 176.300 -0.163 0.000 1.119 372 R CA 1.265 57.189 56.100 -0.294 0.000 0.970 372 R CB -1.044 28.961 30.300 -0.492 0.000 0.864 372 R HN 0.544 nan 8.270 nan 0.000 0.440 373 G N 0.009 108.732 108.800 -0.129 0.000 2.408 373 G HA2 -0.158 3.793 3.960 -0.015 0.000 0.217 373 G HA3 -0.158 3.793 3.960 -0.015 0.000 0.217 373 G C 1.517 176.387 174.900 -0.049 0.000 1.150 373 G CA 0.450 45.510 45.100 -0.067 0.000 0.776 373 G HN 0.153 nan 8.290 nan 0.000 0.542 374 V N 0.282 120.154 119.914 -0.070 0.000 2.453 374 V HA -0.190 3.921 4.120 -0.015 0.000 0.247 374 V C 2.855 178.913 176.094 -0.060 0.000 1.048 374 V CA 1.956 64.218 62.300 -0.063 0.000 1.049 374 V CB -0.447 31.285 31.823 -0.151 0.000 0.672 374 V HN 0.393 nan 8.190 nan 0.000 0.457 375 Q N -0.167 119.585 119.800 -0.079 0.000 2.050 375 Q HA -0.277 4.054 4.340 -0.015 0.000 0.202 375 Q C 2.350 178.331 176.000 -0.032 0.000 0.980 375 Q CA 1.951 57.719 55.803 -0.058 0.000 0.840 375 Q CB -0.217 28.478 28.738 -0.072 0.000 0.898 375 Q HN 0.447 nan 8.270 nan 0.000 0.424 376 K N 1.218 121.596 120.400 -0.037 0.000 2.032 376 K HA -0.134 4.177 4.320 -0.015 0.000 0.209 376 K C 1.665 178.268 176.600 0.004 0.000 1.048 376 K CA 1.237 57.513 56.287 -0.018 0.000 0.927 376 K CB -0.427 32.058 32.500 -0.025 0.000 0.712 376 K HN 0.192 nan 8.250 nan 0.000 0.441 377 I N 0.110 120.683 120.570 0.005 0.000 2.614 377 I HA -0.159 4.002 4.170 -0.015 0.000 0.258 377 I C 1.520 177.671 176.117 0.057 0.000 1.189 377 I CA 0.749 62.064 61.300 0.025 0.000 1.462 377 I CB 0.171 38.177 38.000 0.009 0.000 1.092 377 I HN 0.189 nan 8.210 nan 0.000 0.442 378 L N -0.493 120.757 121.223 0.044 0.000 2.209 378 L HA -0.119 4.212 4.340 -0.015 0.000 0.207 378 L C 2.363 179.300 176.870 0.112 0.000 1.094 378 L CA 0.865 55.754 54.840 0.081 0.000 0.790 378 L CB -0.336 41.745 42.059 0.037 0.000 0.932 378 L HN 0.222 nan 8.230 nan 0.000 0.447 379 Q N -0.278 119.557 119.800 0.058 0.000 2.123 379 Q HA -0.168 4.163 4.340 -0.015 0.000 0.199 379 Q C 1.595 177.618 176.000 0.039 0.000 0.966 379 Q CA 1.224 57.049 55.803 0.038 0.000 0.845 379 Q CB 0.104 28.849 28.738 0.012 0.000 0.907 379 Q HN 0.384 nan 8.270 nan 0.000 0.439 380 D N -0.355 120.076 120.400 0.051 0.000 2.178 380 D HA -0.155 4.476 4.640 -0.015 0.000 0.202 380 D C 1.479 177.821 176.300 0.070 0.000 0.974 380 D CA 0.803 54.830 54.000 0.045 0.000 0.841 380 D CB -0.148 40.677 40.800 0.042 0.000 0.953 380 D HN 0.248 nan 8.370 nan 0.000 0.478 381 Y N 1.664 121.955 120.300 -0.014 0.000 2.224 381 Y HA -0.135 4.406 4.550 -0.015 0.000 0.289 381 Y C 2.094 177.985 175.900 -0.014 0.000 1.146 381 Y CA 1.466 59.557 58.100 -0.014 0.000 1.182 381 Y CB 0.047 38.499 38.460 -0.013 0.000 0.983 381 Y HN -0.197 nan 8.280 nan 0.000 0.524 382 K N -0.613 119.734 120.400 -0.088 0.000 2.155 382 K HA -0.103 4.208 4.320 -0.015 0.000 0.203 382 K C 2.141 178.654 176.600 -0.144 0.000 1.052 382 K CA 1.263 57.455 56.287 -0.159 0.000 0.948 382 K CB -0.078 32.399 32.500 -0.038 0.000 0.728 382 K HN 0.278 nan 8.250 nan 0.000 0.448 383 S N 1.096 116.744 115.700 -0.087 0.000 2.383 383 S HA -0.031 4.430 4.470 -0.015 0.000 0.227 383 S C 1.603 176.150 174.600 -0.088 0.000 1.026 383 S CA 0.812 58.971 58.200 -0.068 0.000 0.981 383 S CB -0.011 63.168 63.200 -0.034 0.000 0.818 383 S HN 0.271 nan 8.310 nan 0.000 0.472 384 L N 1.065 122.220 121.223 -0.114 0.000 2.591 384 L HA 0.109 4.440 4.340 -0.015 0.000 0.228 384 L C 2.302 179.065 176.870 -0.178 0.000 1.133 384 L CA 0.328 55.101 54.840 -0.112 0.000 0.880 384 L CB -0.329 41.692 42.059 -0.063 0.000 1.033 384 L HN 0.301 nan 8.230 nan 0.000 0.450 385 Q N -0.006 119.634 119.800 -0.267 0.000 2.172 385 Q HA -0.170 4.161 4.340 -0.015 0.000 0.200 385 Q C 1.442 177.353 176.000 -0.149 0.000 0.964 385 Q CA 1.151 56.791 55.803 -0.272 0.000 0.855 385 Q CB 0.127 28.665 28.738 -0.335 0.000 0.918 385 Q HN 0.499 nan 8.270 nan 0.000 0.444 386 D N 0.534 120.865 120.400 -0.115 0.000 2.117 386 D HA -0.091 4.540 4.640 -0.015 0.000 0.197 386 D C 0.998 177.261 176.300 -0.061 0.000 0.987 386 D CA 0.920 54.875 54.000 -0.075 0.000 0.829 386 D CB 0.066 40.830 40.800 -0.060 0.000 0.961 386 D HN 0.213 nan 8.370 nan 0.000 0.460 397 S N -0.706 114.995 115.700 0.002 0.000 2.641 397 S HA 0.261 4.722 4.470 -0.015 0.000 0.261 397 S C 0.669 175.272 174.600 0.004 0.000 1.257 397 S CA -0.557 57.644 58.200 0.002 0.000 0.983 397 S CB 1.075 64.276 63.200 0.002 0.000 0.990 397 S HN 0.665 nan 8.310 nan 0.000 0.572 398 E N 0.555 120.757 120.200 0.004 0.000 2.150 398 E HA -0.140 4.201 4.350 -0.015 0.000 0.193 398 E C 1.838 178.441 176.600 0.006 0.000 0.985 398 E CA 1.157 57.560 56.400 0.004 0.000 0.814 398 E CB -0.294 29.408 29.700 0.003 0.000 0.752 398 E HN 0.865 nan 8.360 nan 0.000 0.466 399 E N 0.467 120.671 120.200 0.006 0.000 2.112 399 E HA -0.138 4.203 4.350 -0.015 0.000 0.190 399 E C 1.371 177.978 176.600 0.011 0.000 0.979 399 E CA 0.707 57.111 56.400 0.007 0.000 0.814 399 E CB 0.255 29.958 29.700 0.006 0.000 0.762 399 E HN 0.102 nan 8.360 nan 0.000 0.460 400 D N 0.504 120.911 120.400 0.012 0.000 2.149 400 D HA -0.106 4.525 4.640 -0.015 0.000 0.201 400 D C 1.713 178.030 176.300 0.028 0.000 0.972 400 D CA 0.870 54.881 54.000 0.019 0.000 0.835 400 D CB 0.041 40.848 40.800 0.012 0.000 0.966 400 D HN 0.119 nan 8.370 nan 0.000 0.476 401 K N 0.216 120.628 120.400 0.021 0.000 2.097 401 K HA -0.106 4.205 4.320 -0.015 0.000 0.206 401 K C 2.057 178.669 176.600 0.020 0.000 1.049 401 K CA 0.324 56.624 56.287 0.023 0.000 0.933 401 K CB -0.056 32.452 32.500 0.013 0.000 0.717 401 K HN 0.008 nan 8.250 nan 0.000 0.442 402 L N 1.096 122.327 121.223 0.013 0.000 2.093 402 L HA -0.149 4.182 4.340 -0.015 0.000 0.208 402 L C 2.302 179.174 176.870 0.004 0.000 1.085 402 L CA 1.882 56.725 54.840 0.005 0.000 0.755 402 L CB -0.639 41.422 42.059 0.003 0.000 0.904 402 L HN 0.276 nan 8.230 nan 0.000 0.435 403 T N -5.079 109.486 114.554 0.019 0.000 2.995 403 T HA -0.061 4.280 4.350 -0.015 0.000 0.269 403 T C 1.818 176.548 174.700 0.050 0.000 1.091 403 T CA 1.085 63.202 62.100 0.027 0.000 1.128 403 T CB -0.668 68.224 68.868 0.038 0.000 0.891 403 T HN 0.113 nan 8.240 nan 0.000 0.492 404 V N 2.656 122.618 119.914 0.080 0.000 2.346 404 V HA -0.120 3.991 4.120 -0.015 0.000 0.244 404 V C 3.179 179.273 176.094 -0.001 0.000 1.037 404 V CA 1.954 64.347 62.300 0.155 0.000 1.029 404 V CB -0.694 31.245 31.823 0.193 0.000 0.663 404 V HN 0.747 nan 8.190 nan 0.000 0.454 405 S N 0.228 115.917 115.700 -0.018 0.000 2.402 405 S HA -0.196 4.265 4.470 -0.015 0.000 0.229 405 S C 2.053 176.574 174.600 -0.131 0.000 1.021 405 S CA 1.142 59.300 58.200 -0.069 0.000 0.974 405 S CB -0.463 62.713 63.200 -0.041 0.000 0.800 405 S HN 0.523 nan 8.310 nan 0.000 0.484 406 R N 1.363 121.797 120.500 -0.109 0.000 2.081 406 R HA 0.078 4.409 4.340 -0.015 0.000 0.235 406 R C 2.734 178.933 176.300 -0.170 0.000 1.131 406 R CA 1.386 57.406 56.100 -0.134 0.000 0.960 406 R CB -0.707 29.549 30.300 -0.074 0.000 0.856 406 R HN 0.581 nan 8.270 nan 0.000 0.436 407 A N 0.842 123.553 122.820 -0.182 0.000 1.929 407 A HA -0.108 4.203 4.320 -0.015 0.000 0.216 407 A C 2.027 179.379 177.584 -0.386 0.000 1.176 407 A CA 0.945 52.830 52.037 -0.253 0.000 0.628 407 A CB -0.251 18.588 19.000 -0.269 0.000 0.816 407 A HN 0.190 nan 8.150 nan 0.000 0.444 408 R N -0.300 119.921 120.500 -0.465 0.000 2.115 408 R HA -0.062 4.269 4.340 -0.015 0.000 0.230 408 R C 1.998 178.164 176.300 -0.223 0.000 1.111 408 R CA 1.493 57.364 56.100 -0.382 0.000 0.976 408 R CB -0.186 29.941 30.300 -0.288 0.000 0.870 408 R HN 0.457 nan 8.270 nan 0.000 0.445 409 K N 0.208 120.449 120.400 -0.264 0.000 2.217 409 K HA -0.022 4.289 4.320 -0.015 0.000 0.202 409 K C 1.921 178.359 176.600 -0.269 0.000 1.051 409 K CA 0.808 56.868 56.287 -0.377 0.000 0.952 409 K CB 0.084 32.142 32.500 -0.738 0.000 0.736 409 K HN 0.132 nan 8.250 nan 0.000 0.453 410 I N 1.216 121.698 120.570 -0.147 0.000 2.286 410 I HA -0.268 3.893 4.170 -0.015 0.000 0.245 410 I C 2.317 178.539 176.117 0.176 0.000 1.104 410 I CA 1.169 62.523 61.300 0.090 0.000 1.397 410 I CB -0.042 38.032 38.000 0.123 0.000 1.072 410 I HN 0.187 nan 8.210 nan 0.000 0.417 411 Q N 0.216 120.033 119.800 0.029 0.000 2.112 411 Q HA -0.264 4.067 4.340 -0.015 0.000 0.206 411 Q C 2.341 178.406 176.000 0.107 0.000 0.987 411 Q CA 1.694 57.520 55.803 0.038 0.000 0.858 411 Q CB -0.114 28.592 28.738 -0.053 0.000 0.905 411 Q HN 0.384 nan 8.270 nan 0.000 0.420 412 R N -0.574 120.004 120.500 0.130 0.000 2.093 412 R HA -0.062 4.269 4.340 -0.015 0.000 0.224 412 R C 1.740 178.201 176.300 0.269 0.000 1.101 412 R CA 0.821 57.064 56.100 0.239 0.000 0.979 412 R CB -0.211 30.257 30.300 0.279 0.000 0.877 412 R HN 0.158 nan 8.270 nan 0.000 0.441 413 F N 0.436 120.438 119.950 0.087 0.000 2.604 413 F HA 0.061 4.579 4.527 -0.015 0.000 0.298 413 F C 1.241 177.109 175.800 0.114 0.000 1.131 413 F CA 0.758 58.760 58.000 0.003 0.000 1.457 413 F CB 0.127 38.978 39.000 -0.247 0.000 1.095 413 F HN -0.058 nan 8.300 nan 0.000 0.574 414 L N -0.525 120.851 121.223 0.255 0.000 2.313 414 L HA -0.039 4.292 4.340 -0.015 0.000 0.214 414 L C 1.523 178.410 176.870 0.029 0.000 1.119 414 L CA 0.402 55.374 54.840 0.221 0.000 0.809 414 L CB -0.711 41.459 42.059 0.187 0.000 0.933 414 L HN 0.114 nan 8.230 nan 0.000 0.449 415 S N -0.450 115.245 115.700 -0.008 0.000 2.603 415 S HA 0.325 4.786 4.470 -0.015 0.000 0.268 415 S C -0.317 174.174 174.600 -0.181 0.000 1.317 415 S CA -0.491 57.650 58.200 -0.098 0.000 1.012 415 S CB 1.786 64.925 63.200 -0.101 0.000 0.926 415 S HN 0.263 nan 8.310 nan 0.000 0.539 416 Q N 0.586 120.242 119.800 -0.240 0.000 2.327 416 Q HA 0.402 4.733 4.340 -0.015 0.000 0.265 416 Q C -3.075 172.752 176.000 -0.289 0.000 0.993 416 Q CA -1.909 53.761 55.803 -0.223 0.000 0.885 416 Q CB 2.326 30.991 28.738 -0.122 0.000 1.379 416 Q HN 0.556 nan 8.270 nan 0.000 0.408 417 P HA 0.160 nan 4.420 nan 0.000 0.281 417 P C -1.044 176.353 177.300 0.162 0.000 1.252 417 P CA 0.283 63.377 63.100 -0.009 0.000 0.778 417 P CB 0.319 32.145 31.700 0.210 0.000 0.895 418 F N 1.311 121.286 119.950 0.042 0.000 2.399 418 F HA 0.222 4.740 4.527 -0.014 0.000 0.334 418 F C 2.242 178.062 175.800 0.034 0.000 1.097 418 F CA -0.745 57.274 58.000 0.032 0.000 1.076 418 F CB 1.873 40.889 39.000 0.026 0.000 1.162 418 F HN 0.386 nan 8.300 nan 0.000 0.495 419 Q N 1.522 121.440 119.800 0.197 0.000 2.170 419 Q HA -0.120 4.211 4.340 -0.015 0.000 0.203 419 Q C 1.655 177.701 176.000 0.076 0.000 0.976 419 Q CA 1.250 57.108 55.803 0.091 0.000 0.858 419 Q CB 0.159 28.915 28.738 0.029 0.000 0.907 419 Q HN 0.653 nan 8.270 nan 0.000 0.433 420 V N 0.373 120.332 119.914 0.074 0.000 2.667 420 V HA -0.089 4.022 4.120 -0.015 0.000 0.252 420 V C 1.155 177.305 176.094 0.093 0.000 1.065 420 V CA 1.343 63.673 62.300 0.050 0.000 1.083 420 V CB -0.085 31.739 31.823 0.000 0.000 0.692 420 V HN 0.370 nan 8.190 nan 0.000 0.468 421 A N -0.611 122.305 122.820 0.161 0.000 3.245 421 A HA 0.365 4.676 4.320 -0.015 0.000 0.282 421 A C 1.152 178.839 177.584 0.172 0.000 1.417 421 A CA -0.193 51.950 52.037 0.178 0.000 1.149 421 A CB -0.213 18.899 19.000 0.188 0.000 1.155 421 A HN 0.513 nan 8.150 nan 0.000 0.602 422 E N -0.638 119.642 120.200 0.132 0.000 2.290 422 E HA 0.002 4.343 4.350 -0.015 0.000 0.199 422 E C 1.336 177.986 176.600 0.083 0.000 0.912 422 E CA 0.494 56.953 56.400 0.098 0.000 0.924 422 E CB 0.399 30.139 29.700 0.066 0.000 0.901 422 E HN 0.440 nan 8.360 nan 0.000 0.487 423 V N 1.180 121.150 119.914 0.094 0.000 2.591 423 V HA -0.155 3.956 4.120 -0.015 0.000 0.249 423 V C 1.896 178.061 176.094 0.118 0.000 1.053 423 V CA 1.192 63.541 62.300 0.082 0.000 1.068 423 V CB -0.330 31.534 31.823 0.069 0.000 0.689 423 V HN 0.226 nan 8.190 nan 0.000 0.462 424 F N 2.166 122.119 119.950 0.004 0.000 2.163 424 F HA -0.156 4.362 4.527 -0.015 0.000 0.297 424 F C 2.452 178.254 175.800 0.002 0.000 1.094 424 F CA 2.113 60.111 58.000 -0.002 0.000 1.290 424 F CB -0.386 38.608 39.000 -0.010 0.000 1.017 424 F HN 0.301 nan 8.300 nan 0.000 0.483 425 T N -3.730 110.776 114.554 -0.081 0.000 3.004 425 T HA 0.399 4.739 4.350 -0.015 0.000 0.243 425 T C 1.920 176.579 174.700 -0.068 0.000 1.020 425 T CA 0.808 62.810 62.100 -0.163 0.000 1.145 425 T CB -0.109 68.747 68.868 -0.019 0.000 0.876 425 T HN 0.570 nan 8.240 nan 0.000 0.449 426 G N 0.810 109.614 108.800 0.007 0.000 2.232 426 G HA2 -0.228 3.723 3.960 -0.015 0.000 0.226 426 G HA3 -0.228 3.723 3.960 -0.015 0.000 0.226 426 G C 0.013 174.936 174.900 0.039 0.000 0.996 426 G CA 0.191 45.298 45.100 0.012 0.000 0.626 426 G HN 0.964 nan 8.290 nan 0.000 0.509 427 H N 0.659 119.714 119.070 -0.025 0.000 2.803 427 H HA 0.559 5.106 4.556 -0.015 0.000 0.330 427 H C 0.817 176.142 175.328 -0.004 0.000 1.057 427 H CA -0.260 55.776 56.048 -0.020 0.000 1.458 427 H CB 0.561 30.305 29.762 -0.030 0.000 1.470 427 H HN 0.322 nan 8.280 nan 0.000 0.560 428 L N 5.148 126.210 121.223 -0.269 0.000 2.477 428 L HA 0.170 4.501 4.340 -0.015 0.000 0.272 428 L C 0.758 177.615 176.870 -0.022 0.000 1.157 428 L CA 0.154 54.916 54.840 -0.130 0.000 0.889 428 L CB 0.074 42.031 42.059 -0.169 0.000 1.158 428 L HN 0.837 nan 8.230 nan 0.000 0.473 429 G N 4.828 113.660 108.800 0.054 0.000 2.467 429 G HA2 0.307 4.258 3.960 -0.015 0.000 0.257 429 G HA3 0.307 4.258 3.960 -0.015 0.000 0.257 429 G C -0.821 174.129 174.900 0.083 0.000 1.227 429 G CA -0.572 44.597 45.100 0.115 0.000 0.835 429 G HN 0.464 nan 8.290 nan 0.000 0.556 430 K N 0.907 121.376 120.400 0.115 0.000 2.378 430 K HA 0.369 4.680 4.320 -0.015 0.000 0.252 430 K C -1.345 175.305 176.600 0.084 0.000 0.931 430 K CA -0.982 55.349 56.287 0.073 0.000 0.794 430 K CB 2.580 35.109 32.500 0.048 0.000 1.181 430 K HN 0.334 nan 8.250 nan 0.000 0.425 431 L N 2.955 124.204 121.223 0.044 0.000 2.276 431 L HA 0.344 4.675 4.340 -0.015 0.000 0.286 431 L C -1.161 175.725 176.870 0.027 0.000 1.024 431 L CA -0.596 54.263 54.840 0.032 0.000 0.826 431 L CB 1.417 43.483 42.059 0.012 0.000 1.211 431 L HN 0.303 nan 8.230 nan 0.000 0.422 432 V N 7.746 127.679 119.914 0.031 0.000 2.350 432 V HA 0.461 4.572 4.120 -0.015 0.000 0.276 432 V C -1.851 174.264 176.094 0.034 0.000 1.028 432 V CA -1.463 60.853 62.300 0.028 0.000 0.860 432 V CB 0.886 32.718 31.823 0.015 0.000 0.990 432 V HN 0.712 nan 8.190 nan 0.000 0.453 433 P HA 0.019 nan 4.420 nan 0.000 0.268 433 P C 0.819 178.152 177.300 0.054 0.000 1.208 433 P CA -0.267 62.852 63.100 0.032 0.000 0.777 433 P CB 1.148 32.862 31.700 0.023 0.000 0.875 434 L N 3.191 124.450 121.223 0.060 0.000 1.989 434 L HA -0.200 4.131 4.340 -0.015 0.000 0.211 434 L C 2.260 179.186 176.870 0.093 0.000 1.071 434 L CA 2.120 57.014 54.840 0.089 0.000 0.749 434 L CB -1.031 41.093 42.059 0.109 0.000 0.890 434 L HN 0.306 nan 8.230 nan 0.000 0.431 435 K N -0.898 119.550 120.400 0.081 0.000 2.211 435 K HA -0.120 4.191 4.320 -0.015 0.000 0.203 435 K C 1.983 178.635 176.600 0.087 0.000 1.050 435 K CA 0.995 57.330 56.287 0.080 0.000 0.945 435 K CB -0.094 32.444 32.500 0.065 0.000 0.732 435 K HN 0.323 nan 8.250 nan 0.000 0.451 436 E N 0.261 120.511 120.200 0.085 0.000 2.150 436 E HA -0.111 4.230 4.350 -0.015 0.000 0.193 436 E C 1.887 178.581 176.600 0.155 0.000 0.985 436 E CA 1.191 57.651 56.400 0.101 0.000 0.814 436 E CB -0.031 29.717 29.700 0.079 0.000 0.752 436 E HN 0.272 nan 8.360 nan 0.000 0.466 437 T N 1.386 116.035 114.554 0.159 0.000 2.770 437 T HA -0.049 4.292 4.350 -0.015 0.000 0.263 437 T C 2.151 177.053 174.700 0.338 0.000 1.039 437 T CA 0.840 63.090 62.100 0.251 0.000 1.142 437 T CB -0.172 68.802 68.868 0.177 0.000 0.868 437 T HN 0.097 nan 8.240 nan 0.000 0.435 438 I N 1.862 122.532 120.570 0.167 0.000 2.163 438 I HA -0.246 3.915 4.170 -0.015 0.000 0.243 438 I C 2.580 178.796 176.117 0.166 0.000 1.085 438 I CA 1.569 62.932 61.300 0.106 0.000 1.347 438 I CB -0.428 37.576 38.000 0.007 0.000 1.044 438 I HN 0.341 nan 8.210 nan 0.000 0.408 439 K N 1.321 121.805 120.400 0.141 0.000 2.288 439 K HA -0.014 4.297 4.320 -0.015 0.000 0.201 439 K C 2.069 178.738 176.600 0.116 0.000 1.048 439 K CA 1.333 57.690 56.287 0.117 0.000 0.956 439 K CB -0.592 31.962 32.500 0.090 0.000 0.746 439 K HN 0.300 nan 8.250 nan 0.000 0.461 440 G N 1.056 109.951 108.800 0.158 0.000 2.404 440 G HA2 -0.182 3.769 3.960 -0.015 0.000 0.215 440 G HA3 -0.182 3.769 3.960 -0.015 0.000 0.215 440 G C 1.037 175.858 174.900 -0.132 0.000 1.174 440 G CA 0.466 45.580 45.100 0.024 0.000 0.780 440 G HN 0.295 nan 8.290 nan 0.000 0.537 441 F N 0.457 120.505 119.950 0.163 0.000 2.558 441 F HA 0.121 4.639 4.527 -0.015 0.000 0.298 441 F C 2.787 178.602 175.800 0.026 0.000 1.119 441 F CA 1.034 59.091 58.000 0.095 0.000 1.451 441 F CB 0.043 39.110 39.000 0.113 0.000 1.091 441 F HN 0.162 nan 8.300 nan 0.000 0.563 442 Q N 0.158 120.069 119.800 0.185 0.000 2.123 442 Q HA -0.187 4.144 4.340 -0.015 0.000 0.199 442 Q C 1.969 178.018 176.000 0.082 0.000 0.966 442 Q CA 1.248 57.118 55.803 0.111 0.000 0.845 442 Q CB -0.021 28.773 28.738 0.094 0.000 0.907 442 Q HN 0.452 nan 8.270 nan 0.000 0.439 443 Q N -0.376 119.477 119.800 0.088 0.000 2.378 443 Q HA -0.037 4.294 4.340 -0.015 0.000 0.205 443 Q C 1.709 177.804 176.000 0.158 0.000 0.954 443 Q CA 0.619 56.506 55.803 0.140 0.000 0.901 443 Q CB 0.297 29.201 28.738 0.277 0.000 0.981 443 Q HN 0.464 nan 8.270 nan 0.000 0.483 444 I N -0.361 120.237 120.570 0.047 0.000 2.494 444 I HA -0.184 3.977 4.170 -0.015 0.000 0.250 444 I C 1.839 177.947 176.117 -0.016 0.000 1.112 444 I CA 0.596 61.877 61.300 -0.033 0.000 1.438 444 I CB 0.003 37.874 38.000 -0.216 0.000 1.111 444 I HN 0.137 nan 8.210 nan 0.000 0.431 445 L N 0.890 122.125 121.223 0.019 0.000 2.131 445 L HA -0.148 4.183 4.340 -0.015 0.000 0.210 445 L C 2.604 179.480 176.870 0.010 0.000 1.092 445 L CA 1.208 56.059 54.840 0.018 0.000 0.759 445 L CB -0.532 41.549 42.059 0.036 0.000 0.903 445 L HN 0.237 nan 8.230 nan 0.000 0.435 446 A N -0.516 122.314 122.820 0.016 0.000 2.206 446 A HA 0.205 4.516 4.320 -0.015 0.000 0.211 446 A C 1.786 179.365 177.584 -0.008 0.000 1.158 446 A CA 0.778 52.817 52.037 0.004 0.000 0.761 446 A CB -0.564 18.439 19.000 0.005 0.000 0.801 446 A HN 0.523 nan 8.150 nan 0.000 0.473 447 G N -0.524 108.273 108.800 -0.005 0.000 2.153 447 G HA2 -0.296 3.655 3.960 -0.015 0.000 0.252 447 G HA3 -0.296 3.655 3.960 -0.015 0.000 0.252 447 G C 0.469 175.353 174.900 -0.026 0.000 0.994 447 G CA 0.663 45.758 45.100 -0.010 0.000 0.698 447 G HN 0.629 nan 8.290 nan 0.000 0.521 448 E N -1.345 118.821 120.200 -0.056 0.000 2.274 448 E HA 0.024 4.365 4.350 -0.015 0.000 0.194 448 E C 1.172 177.558 176.600 -0.357 0.000 0.996 448 E CA 0.858 57.131 56.400 -0.212 0.000 0.840 448 E CB 0.013 29.548 29.700 -0.275 0.000 0.772 448 E HN 0.770 nan 8.360 nan 0.000 0.491 449 Y N -0.572 119.746 120.300 0.029 0.000 2.612 449 Y HA 0.119 4.660 4.550 -0.015 0.000 0.250 449 Y C 0.594 176.539 175.900 0.076 0.000 1.175 449 Y CA -0.347 57.813 58.100 0.100 0.000 1.205 449 Y CB 0.750 39.339 38.460 0.214 0.000 1.201 449 Y HN -0.066 nan 8.280 nan 0.000 0.532 450 D N -0.980 119.490 120.400 0.117 0.000 2.378 450 D HA -0.134 4.497 4.640 -0.015 0.000 0.227 450 D C 1.919 178.275 176.300 0.092 0.000 1.012 450 D CA 0.822 54.860 54.000 0.064 0.000 0.905 450 D CB -0.042 40.769 40.800 0.018 0.000 0.895 450 D HN 0.424 nan 8.370 nan 0.000 0.532 451 H N -0.180 118.907 119.070 0.028 0.000 2.502 451 H HA 0.127 4.674 4.556 -0.015 0.000 0.283 451 H C 0.331 175.696 175.328 0.062 0.000 1.015 451 H CA 0.515 56.576 56.048 0.022 0.000 1.298 451 H CB 0.372 30.125 29.762 -0.016 0.000 1.411 451 H HN 0.127 nan 8.280 nan 0.000 0.556 452 L N 2.033 123.371 121.223 0.192 0.000 2.358 452 L HA 0.318 4.648 4.340 -0.015 0.000 0.268 452 L C -1.783 175.190 176.870 0.172 0.000 1.032 452 L CA -2.131 52.822 54.840 0.189 0.000 0.805 452 L CB 1.627 43.873 42.059 0.312 0.000 1.253 452 L HN 0.112 nan 8.230 nan 0.000 0.452 453 P HA -0.023 nan 4.420 nan 0.000 0.272 453 P C -0.127 177.301 177.300 0.214 0.000 1.254 453 P CA -0.072 63.099 63.100 0.118 0.000 0.795 453 P CB 1.011 32.757 31.700 0.077 0.000 1.022 454 E N -0.282 120.004 120.200 0.144 0.000 2.057 454 E HA -0.111 4.230 4.350 -0.015 0.000 0.190 454 E C 1.560 178.300 176.600 0.234 0.000 0.969 454 E CA 0.413 56.899 56.400 0.143 0.000 0.812 454 E CB -0.035 29.685 29.700 0.033 0.000 0.777 454 E HN 0.270 nan 8.360 nan 0.000 0.455 455 Q N -0.121 119.768 119.800 0.149 0.000 2.482 455 Q HA 0.065 4.396 4.340 -0.015 0.000 0.209 455 Q C 1.368 177.472 176.000 0.173 0.000 0.961 455 Q CA 0.614 56.504 55.803 0.144 0.000 0.945 455 Q CB 0.681 29.454 28.738 0.059 0.000 1.012 455 Q HN 0.297 nan 8.270 nan 0.000 0.515 456 A N -0.837 122.073 122.820 0.150 0.000 2.167 456 A HA -0.014 4.297 4.320 -0.015 0.000 0.214 456 A C 1.179 178.687 177.584 -0.127 0.000 1.151 456 A CA 0.411 52.441 52.037 -0.013 0.000 0.735 456 A CB -0.278 18.648 19.000 -0.123 0.000 0.802 456 A HN 0.218 nan 8.150 nan 0.000 0.467 457 F N -2.462 117.520 119.950 0.054 0.000 2.749 457 F HA 0.224 4.741 4.527 -0.015 0.000 0.300 457 F C 0.598 176.501 175.800 0.172 0.000 1.103 457 F CA -0.394 57.658 58.000 0.086 0.000 1.342 457 F CB -0.053 38.958 39.000 0.020 0.000 1.098 457 F HN 0.295 nan 8.300 nan 0.000 0.586 458 Y N 1.447 121.843 120.300 0.161 0.000 2.335 458 Y HA 0.319 4.860 4.550 -0.015 0.000 0.331 458 Y C 0.664 176.586 175.900 0.036 0.000 1.094 458 Y CA -1.534 56.616 58.100 0.083 0.000 1.253 458 Y CB 0.310 38.798 38.460 0.046 0.000 1.203 458 Y HN 0.046 nan 8.280 nan 0.000 0.508 459 M N 5.912 125.150 119.600 -0.603 0.000 2.350 459 M HA -0.162 4.309 4.480 -0.015 0.000 0.190 459 M C -1.238 174.960 176.300 -0.169 0.000 0.710 459 M CA 0.950 55.919 55.300 -0.552 0.000 0.495 459 M CB -2.642 29.428 32.600 -0.882 0.000 1.136 459 M HN 0.433 nan 8.290 nan 0.000 0.901 460 V N -3.213 116.653 119.914 -0.080 0.000 3.158 460 V HA 1.081 5.192 4.120 -0.015 0.000 0.311 460 V C 0.717 176.786 176.094 -0.042 0.000 1.181 460 V CA -0.196 62.105 62.300 0.002 0.000 1.054 460 V CB 1.594 33.432 31.823 0.024 0.000 1.085 460 V HN 0.412 nan 8.190 nan 0.000 0.446 461 G N -0.027 108.765 108.800 -0.012 0.000 3.226 461 G HA2 0.457 4.408 3.960 -0.015 0.000 0.190 461 G HA3 0.457 4.408 3.960 -0.015 0.000 0.190 461 G C -2.245 172.644 174.900 -0.018 0.000 1.988 461 G CA -0.381 44.699 45.100 -0.033 0.000 0.859 461 G HN 0.757 nan 8.290 nan 0.000 0.631 462 P HA 0.121 nan 4.420 nan 0.000 0.272 462 P C 0.851 178.242 177.300 0.151 0.000 1.223 462 P CA -0.274 62.884 63.100 0.097 0.000 0.784 462 P CB 1.671 33.401 31.700 0.050 0.000 0.923 463 I N 0.965 121.650 120.570 0.190 0.000 2.423 463 I HA -0.280 3.881 4.170 -0.015 0.000 0.254 463 I C 1.664 177.675 176.117 -0.177 0.000 1.151 463 I CA 1.582 62.838 61.300 -0.073 0.000 1.421 463 I CB -0.057 37.771 38.000 -0.287 0.000 1.079 463 I HN 0.289 nan 8.210 nan 0.000 0.431 464 E N 0.795 120.952 120.200 -0.072 0.000 2.267 464 E HA -0.245 4.096 4.350 -0.015 0.000 0.197 464 E C 1.876 178.426 176.600 -0.083 0.000 0.998 464 E CA 1.154 57.514 56.400 -0.066 0.000 0.830 464 E CB -0.061 29.627 29.700 -0.021 0.000 0.751 464 E HN 0.594 nan 8.360 nan 0.000 0.491 465 E N -0.541 119.613 120.200 -0.077 0.000 2.230 465 E HA 0.037 4.378 4.350 -0.015 0.000 0.192 465 E C 1.864 178.378 176.600 -0.143 0.000 0.987 465 E CA 0.602 56.955 56.400 -0.079 0.000 0.841 465 E CB 0.079 29.755 29.700 -0.040 0.000 0.783 465 E HN 0.255 nan 8.360 nan 0.000 0.481 466 A N 0.833 123.506 122.820 -0.245 0.000 1.968 466 A HA -0.072 4.239 4.320 -0.015 0.000 0.217 466 A C 2.366 179.650 177.584 -0.501 0.000 1.169 466 A CA 0.681 52.428 52.037 -0.485 0.000 0.638 466 A CB -0.240 18.235 19.000 -0.875 0.000 0.812 466 A HN 0.086 nan 8.150 nan 0.000 0.446 467 V N -0.217 119.475 119.914 -0.370 0.000 2.379 467 V HA -0.168 3.943 4.120 -0.015 0.000 0.245 467 V C 2.972 179.004 176.094 -0.104 0.000 1.044 467 V CA 1.745 63.931 62.300 -0.190 0.000 1.036 467 V CB -1.190 30.594 31.823 -0.066 0.000 0.664 467 V HN 0.553 nan 8.190 nan 0.000 0.453 468 A N -0.374 122.387 122.820 -0.099 0.000 1.969 468 A HA -0.196 4.115 4.320 -0.015 0.000 0.218 468 A C 2.310 179.857 177.584 -0.062 0.000 1.169 468 A CA 1.803 53.803 52.037 -0.061 0.000 0.635 468 A CB -0.426 18.543 19.000 -0.052 0.000 0.810 468 A HN 0.488 nan 8.150 nan 0.000 0.445 469 K N -0.531 119.813 120.400 -0.093 0.000 2.288 469 K HA 0.051 4.362 4.320 -0.015 0.000 0.201 469 K C 1.834 178.396 176.600 -0.063 0.000 1.048 469 K CA 0.865 57.108 56.287 -0.074 0.000 0.956 469 K CB -0.156 32.290 32.500 -0.090 0.000 0.746 469 K HN 0.421 nan 8.250 nan 0.000 0.461 470 A N 0.535 123.307 122.820 -0.081 0.000 1.997 470 A HA -0.034 4.277 4.320 -0.015 0.000 0.212 470 A C 1.496 179.076 177.584 -0.007 0.000 1.178 470 A CA 0.816 52.831 52.037 -0.036 0.000 0.698 470 A CB -0.017 18.965 19.000 -0.031 0.000 0.842 470 A HN 0.201 nan 8.150 nan 0.000 0.458 471 D N -0.080 120.313 120.400 -0.012 0.000 2.117 471 D HA -0.108 4.523 4.640 -0.015 0.000 0.198 471 D C 1.884 178.182 176.300 -0.002 0.000 0.982 471 D CA 0.936 54.936 54.000 0.000 0.000 0.828 471 D CB 0.005 40.804 40.800 -0.002 0.000 0.967 471 D HN 0.283 nan 8.370 nan 0.000 0.464 472 K N 0.512 120.906 120.400 -0.010 0.000 2.021 472 K HA 0.009 4.320 4.320 -0.015 0.000 0.205 472 K C 0.646 177.245 176.600 -0.002 0.000 1.047 472 K CA 0.341 56.624 56.287 -0.007 0.000 0.943 472 K CB -0.098 32.395 32.500 -0.011 0.000 0.725 472 K HN 0.141 nan 8.250 nan 0.000 0.439 473 L N 1.867 123.089 121.223 -0.002 0.000 2.315 473 L HA 0.268 4.599 4.340 -0.015 0.000 0.278 473 L C -0.005 176.868 176.870 0.005 0.000 1.088 473 L CA -0.648 54.194 54.840 0.003 0.000 0.899 473 L CB 1.202 43.265 42.059 0.007 0.000 1.277 473 L HN 0.077 nan 8.230 nan 0.000 0.431 474 A N 0.000 122.824 122.820 0.007 0.000 2.254 474 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 474 A CA 0.000 52.042 52.037 0.009 0.000 0.836 474 A CB 0.000 19.008 19.000 0.013 0.000 0.831 474 A HN 0.000 nan 8.150 nan 0.000 0.486