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 3oq6_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGCIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 T N 0.882 115.415 114.554 -0.036 0.000 3.065 2 T HA 0.478 4.848 4.350 0.033 0.000 0.252 2 T C 0.911 175.574 174.700 -0.062 0.000 1.099 2 T CA 0.560 62.621 62.100 -0.065 0.000 1.063 2 T CB -0.189 68.613 68.868 -0.110 0.000 0.948 2 T HN 1.150 nan 8.240 nan 0.000 0.506 3 A N 0.894 123.689 122.820 -0.041 0.000 2.546 3 A HA 0.517 4.857 4.320 0.033 0.000 0.243 3 A C 1.755 179.317 177.584 -0.038 0.000 1.063 3 A CA 0.273 52.288 52.037 -0.036 0.000 0.757 3 A CB -1.076 17.909 19.000 -0.025 0.000 0.991 3 A HN 1.413 nan 8.150 nan 0.000 0.503 4 G N 1.745 110.520 108.800 -0.041 0.000 2.179 4 G HA2 -0.243 3.737 3.960 0.033 0.000 0.260 4 G HA3 -0.243 3.737 3.960 0.033 0.000 0.260 4 G C 0.243 175.118 174.900 -0.040 0.000 0.977 4 G CA 0.950 46.028 45.100 -0.038 0.000 0.641 4 G HN 0.872 nan 8.290 nan 0.000 0.533 5 K N -0.000 120.370 120.400 -0.050 0.000 2.208 5 K HA 0.638 4.978 4.320 0.033 0.000 0.247 5 K C 0.365 176.926 176.600 -0.065 0.000 0.953 5 K CA -0.993 55.264 56.287 -0.051 0.000 0.837 5 K CB 2.678 35.148 32.500 -0.051 0.000 1.131 5 K HN 0.015 nan 8.250 nan 0.000 0.431 6 V N 3.381 123.264 119.914 -0.052 0.000 2.599 6 V HA 0.012 4.152 4.120 0.033 0.000 0.300 6 V C 0.377 176.423 176.094 -0.080 0.000 1.034 6 V CA 0.293 62.560 62.300 -0.054 0.000 1.115 6 V CB -0.065 31.742 31.823 -0.026 0.000 0.934 6 V HN 0.555 nan 8.190 nan 0.000 0.485 7 I N 5.514 126.015 120.570 -0.115 0.000 2.336 7 I HA 0.342 4.532 4.170 0.033 0.000 0.292 7 I C 0.334 176.406 176.117 -0.074 0.000 0.991 7 I CA -0.481 60.715 61.300 -0.173 0.000 1.227 7 I CB 1.186 38.938 38.000 -0.412 0.000 1.366 7 I HN 0.551 nan 8.210 nan 0.000 0.466 8 K N 6.036 126.413 120.400 -0.039 0.000 2.227 8 K HA 0.545 4.885 4.320 0.033 0.000 0.280 8 K C -0.717 175.915 176.600 0.053 0.000 1.041 8 K CA -0.422 55.880 56.287 0.024 0.000 0.905 8 K CB 1.240 33.759 32.500 0.032 0.000 1.068 8 K HN 0.779 nan 8.250 nan 0.000 0.470 9 C N 0.194 119.560 119.300 0.111 0.000 3.332 9 C HA 0.534 5.013 4.460 0.033 0.000 0.329 9 C C -1.453 173.644 174.990 0.179 0.000 1.434 9 C CA -1.423 57.700 59.018 0.175 0.000 1.314 9 C CB 1.262 29.178 27.740 0.294 0.000 1.664 9 C HN 0.511 nan 8.230 nan 0.000 0.457 10 K N 1.187 121.716 120.400 0.216 0.000 2.174 10 K HA 0.793 5.132 4.320 0.033 0.000 0.275 10 K C 0.078 176.870 176.600 0.320 0.000 1.015 10 K CA 0.328 56.767 56.287 0.254 0.000 0.933 10 K CB 1.338 34.014 32.500 0.294 0.000 1.025 10 K HN 1.209 nan 8.250 nan 0.000 0.463 11 A N 0.783 123.777 122.820 0.290 0.000 2.566 11 A HA 0.757 5.097 4.320 0.033 0.000 0.292 11 A C -1.320 176.428 177.584 0.274 0.000 1.112 11 A CA -0.719 51.513 52.037 0.324 0.000 0.707 11 A CB 1.619 20.651 19.000 0.053 0.000 1.302 11 A HN 0.567 nan 8.150 nan 0.000 0.409 12 A N 0.837 123.844 122.820 0.311 0.000 2.341 12 A HA 0.578 4.918 4.320 0.033 0.000 0.326 12 A C -0.485 177.165 177.584 0.109 0.000 1.402 12 A CA -0.300 51.786 52.037 0.082 0.000 0.957 12 A CB -0.367 18.519 19.000 -0.190 0.000 1.151 12 A HN 1.055 nan 8.150 nan 0.000 0.533 13 V N 3.484 123.409 119.914 0.017 0.000 2.465 13 V HA 0.265 4.405 4.120 0.033 0.000 0.279 13 V C -0.108 175.885 176.094 -0.169 0.000 1.045 13 V CA -0.412 61.758 62.300 -0.217 0.000 0.938 13 V CB 1.319 32.815 31.823 -0.546 0.000 0.986 13 V HN 0.753 nan 8.190 nan 0.000 0.467 14 L N 4.912 126.021 121.223 -0.190 0.000 2.272 14 L HA 0.414 4.774 4.340 0.033 0.000 0.284 14 L C 0.084 176.813 176.870 -0.235 0.000 1.045 14 L CA 0.271 54.985 54.840 -0.210 0.000 0.842 14 L CB 0.733 42.662 42.059 -0.216 0.000 1.224 14 L HN 0.728 nan 8.230 nan 0.000 0.430 15 W N 2.408 123.674 121.300 -0.057 0.000 2.523 15 W HA 0.155 4.836 4.660 0.035 0.000 0.278 15 W C 0.809 177.301 176.519 -0.044 0.000 1.236 15 W CA 0.057 57.384 57.345 -0.031 0.000 1.306 15 W CB 0.434 29.877 29.460 -0.027 0.000 1.101 15 W HN 0.493 nan 8.180 nan 0.000 0.577 16 E N -0.072 120.201 120.200 0.121 0.000 2.372 16 E HA 0.122 4.492 4.350 0.033 0.000 0.279 16 E C -0.930 175.640 176.600 -0.050 0.000 0.946 16 E CA -0.614 55.812 56.400 0.044 0.000 0.769 16 E CB 1.335 31.066 29.700 0.052 0.000 1.230 16 E HN -0.149 nan 8.360 nan 0.000 0.442 17 E N 1.991 122.161 120.200 -0.052 0.000 2.418 17 E HA 0.015 4.384 4.350 0.033 0.000 0.261 17 E C -0.469 176.077 176.600 -0.091 0.000 1.070 17 E CA 0.486 56.836 56.400 -0.083 0.000 0.931 17 E CB 0.457 30.127 29.700 -0.050 0.000 0.954 17 E HN 0.472 nan 8.360 nan 0.000 0.439 18 K N 0.343 120.673 120.400 -0.116 0.000 3.160 18 K HA -0.176 4.164 4.320 0.033 0.000 0.280 18 K C -0.665 175.868 176.600 -0.112 0.000 1.154 18 K CA 0.717 56.946 56.287 -0.097 0.000 0.822 18 K CB -0.685 31.782 32.500 -0.054 0.000 1.239 18 K HN 0.263 nan 8.250 nan 0.000 0.489 19 K N -0.189 120.109 120.400 -0.169 0.000 2.435 19 K HA 0.461 4.800 4.320 0.033 0.000 0.251 19 K C -2.657 173.781 176.600 -0.270 0.000 0.954 19 K CA -2.357 53.834 56.287 -0.159 0.000 0.820 19 K CB 1.308 33.746 32.500 -0.102 0.000 1.292 19 K HN -0.262 nan 8.250 nan 0.000 0.436 20 P HA 0.074 nan 4.420 nan 0.000 0.268 20 P C -0.388 176.750 177.300 -0.271 0.000 1.208 20 P CA 0.018 62.990 63.100 -0.213 0.000 0.777 20 P CB 0.186 31.839 31.700 -0.077 0.000 0.875 21 F N -0.055 119.783 119.950 -0.186 0.000 2.553 21 F HA 0.132 4.679 4.527 0.034 0.000 0.356 21 F C 1.524 177.269 175.800 -0.092 0.000 1.142 21 F CA 0.527 58.426 58.000 -0.168 0.000 1.322 21 F CB 0.184 39.026 39.000 -0.264 0.000 1.126 21 F HN 0.106 nan 8.300 nan 0.000 0.599 22 S N 3.514 119.314 115.700 0.166 0.000 2.420 22 S HA 0.533 5.023 4.470 0.033 0.000 0.313 22 S C -0.592 174.068 174.600 0.100 0.000 1.079 22 S CA -0.721 57.572 58.200 0.154 0.000 1.104 22 S CB -0.267 63.125 63.200 0.319 0.000 0.969 22 S HN 0.386 nan 8.310 nan 0.000 0.471 23 I N 5.981 126.565 120.570 0.025 0.000 2.322 23 I HA 0.358 4.548 4.170 0.033 0.000 0.292 23 I C 0.435 176.589 176.117 0.061 0.000 1.060 23 I CA 0.441 61.732 61.300 -0.016 0.000 1.309 23 I CB 0.319 38.235 38.000 -0.140 0.000 1.415 23 I HN 0.730 nan 8.210 nan 0.000 0.492 24 E N 3.841 124.104 120.200 0.106 0.000 2.447 24 E HA 0.399 4.769 4.350 0.033 0.000 0.279 24 E C -1.210 175.469 176.600 0.133 0.000 1.053 24 E CA -1.099 55.375 56.400 0.125 0.000 0.840 24 E CB 0.937 30.736 29.700 0.164 0.000 1.409 24 E HN 0.396 nan 8.360 nan 0.000 0.461 25 E N 1.060 121.335 120.200 0.125 0.000 2.360 25 E HA 0.306 4.675 4.350 0.033 0.000 0.269 25 E C -0.415 176.256 176.600 0.119 0.000 1.022 25 E CA -0.613 55.859 56.400 0.119 0.000 0.887 25 E CB 1.151 30.911 29.700 0.101 0.000 0.990 25 E HN 0.451 nan 8.360 nan 0.000 0.426 26 V N 0.738 120.721 119.914 0.114 0.000 3.074 26 V HA 0.560 4.700 4.120 0.033 0.000 0.314 26 V C -0.746 175.421 176.094 0.122 0.000 1.117 26 V CA -0.952 61.416 62.300 0.112 0.000 1.014 26 V CB 1.865 33.736 31.823 0.080 0.000 1.057 26 V HN 0.715 nan 8.190 nan 0.000 0.438 27 E N 1.159 121.436 120.200 0.129 0.000 2.151 27 E HA 0.633 5.003 4.350 0.033 0.000 0.275 27 E C -1.393 175.291 176.600 0.140 0.000 0.936 27 E CA -0.731 55.731 56.400 0.103 0.000 0.777 27 E CB 2.280 32.024 29.700 0.074 0.000 1.108 27 E HN 0.604 nan 8.360 nan 0.000 0.401 28 V N 2.733 122.702 119.914 0.092 0.000 2.350 28 V HA 0.369 4.509 4.120 0.033 0.000 0.285 28 V C 0.309 176.383 176.094 -0.033 0.000 1.014 28 V CA -0.792 61.544 62.300 0.059 0.000 0.831 28 V CB 1.074 32.964 31.823 0.111 0.000 1.000 28 V HN 0.814 nan 8.190 nan 0.000 0.433 29 A N 8.520 131.303 122.820 -0.062 0.000 2.448 29 A HA 0.585 4.924 4.320 0.033 0.000 0.239 29 A C -1.991 175.552 177.584 -0.070 0.000 1.080 29 A CA -0.796 51.205 52.037 -0.059 0.000 0.779 29 A CB -0.163 18.802 19.000 -0.058 0.000 1.026 29 A HN 0.631 nan 8.150 nan 0.000 0.499 30 P HA 0.247 nan 4.420 nan 0.000 0.274 30 P C -2.733 174.534 177.300 -0.054 0.000 1.246 30 P CA -1.368 61.697 63.100 -0.057 0.000 0.795 30 P CB -0.335 31.335 31.700 -0.050 0.000 1.006 31 P HA 0.171 nan 4.420 nan 0.000 0.276 31 P C -0.062 177.209 177.300 -0.048 0.000 1.230 31 P CA 0.156 63.228 63.100 -0.047 0.000 0.776 31 P CB 0.852 32.529 31.700 -0.039 0.000 0.888 32 K N 1.560 121.932 120.400 -0.046 0.000 2.440 32 K HA 0.484 4.824 4.320 0.033 0.000 0.252 32 K C 0.572 177.142 176.600 -0.050 0.000 1.044 32 K CA -0.717 55.545 56.287 -0.042 0.000 0.962 32 K CB 0.188 32.669 32.500 -0.032 0.000 1.269 32 K HN 0.484 nan 8.250 nan 0.000 0.505 33 A N 0.874 123.666 122.820 -0.046 0.000 2.565 33 A HA -0.002 4.338 4.320 0.033 0.000 0.237 33 A C -0.474 177.090 177.584 -0.034 0.000 1.053 33 A CA 0.410 52.387 52.037 -0.101 0.000 0.755 33 A CB -0.821 18.170 19.000 -0.015 0.000 0.980 33 A HN 0.900 nan 8.150 nan 0.000 0.506 34 H N -0.607 118.446 119.070 -0.028 0.000 2.862 34 H HA -0.152 4.423 4.556 0.031 0.000 0.290 34 H C -0.098 175.209 175.328 -0.035 0.000 1.211 34 H CA 1.511 57.541 56.048 -0.030 0.000 1.140 34 H CB -1.646 28.097 29.762 -0.031 0.000 1.341 34 H HN 0.859 nan 8.280 nan 0.000 0.392 35 E N -0.271 119.934 120.200 0.007 0.000 2.299 35 E HA 0.709 5.079 4.350 0.033 0.000 0.265 35 E C -0.572 176.018 176.600 -0.017 0.000 0.911 35 E CA -1.162 55.234 56.400 -0.007 0.000 0.789 35 E CB 3.104 32.789 29.700 -0.026 0.000 1.246 35 E HN -0.004 nan 8.360 nan 0.000 0.427 36 V N 1.532 121.440 119.914 -0.010 0.000 2.623 36 V HA 0.389 4.529 4.120 0.033 0.000 0.304 36 V C -0.654 175.444 176.094 0.006 0.000 1.054 36 V CA -0.787 61.511 62.300 -0.004 0.000 0.882 36 V CB 1.834 33.658 31.823 0.002 0.000 1.002 36 V HN 0.542 nan 8.190 nan 0.000 0.424 37 R N 4.333 124.842 120.500 0.015 0.000 2.294 37 R HA 0.767 5.127 4.340 0.033 0.000 0.319 37 R C -1.290 175.055 176.300 0.075 0.000 0.984 37 R CA -0.410 55.718 56.100 0.047 0.000 0.861 37 R CB 1.041 31.365 30.300 0.040 0.000 1.104 37 R HN 0.727 nan 8.270 nan 0.000 0.451 38 I N 3.734 124.351 120.570 0.078 0.000 2.465 38 I HA 0.273 4.463 4.170 0.033 0.000 0.291 38 I C -0.334 175.732 176.117 -0.085 0.000 1.014 38 I CA -0.882 60.422 61.300 0.006 0.000 1.093 38 I CB 2.065 40.044 38.000 -0.035 0.000 1.267 38 I HN 0.475 nan 8.210 nan 0.000 0.431 39 K N 7.016 127.288 120.400 -0.212 0.000 2.284 39 K HA 0.350 4.690 4.320 0.033 0.000 0.287 39 K C -0.515 175.771 176.600 -0.523 0.000 1.081 39 K CA -0.647 55.248 56.287 -0.653 0.000 0.910 39 K CB 0.593 32.798 32.500 -0.492 0.000 1.088 39 K HN 0.446 nan 8.250 nan 0.000 0.478 40 M N 3.915 123.072 119.600 -0.738 0.000 2.233 40 M HA 0.044 4.544 4.480 0.033 0.000 0.350 40 M C 0.798 176.768 176.300 -0.549 0.000 1.176 40 M CA -0.017 54.847 55.300 -0.728 0.000 1.150 40 M CB 1.190 33.047 32.600 -1.238 0.000 1.530 40 M HN 0.458 nan 8.290 nan 0.000 0.459 41 V N 1.023 120.839 119.914 -0.163 0.000 2.911 41 V HA 0.443 4.583 4.120 0.033 0.000 0.237 41 V C 0.449 176.714 176.094 0.284 0.000 1.156 41 V CA 0.787 63.125 62.300 0.063 0.000 1.180 41 V CB 0.693 32.520 31.823 0.006 0.000 0.932 41 V HN 0.913 nan 8.190 nan 0.000 0.483 42 A N -0.932 122.037 122.820 0.247 0.000 2.549 42 A HA 0.745 5.084 4.320 0.033 0.000 0.297 42 A C -0.740 176.988 177.584 0.240 0.000 1.061 42 A CA -0.151 52.017 52.037 0.219 0.000 0.690 42 A CB 2.097 21.152 19.000 0.091 0.000 1.287 42 A HN 0.043 nan 8.150 nan 0.000 0.402 43 T N 0.353 115.037 114.554 0.215 0.000 2.952 43 T HA 0.644 5.014 4.350 0.033 0.000 0.305 43 T C 0.151 174.936 174.700 0.141 0.000 1.064 43 T CA 0.341 62.575 62.100 0.225 0.000 1.008 43 T CB 1.219 70.343 68.868 0.427 0.000 1.078 43 T HN 1.629 nan 8.240 nan 0.000 0.459 44 G N 2.791 111.651 108.800 0.101 0.000 2.476 44 G HA2 0.623 4.603 3.960 0.033 0.000 0.286 44 G HA3 0.623 4.603 3.960 0.033 0.000 0.286 44 G C -0.402 174.541 174.900 0.071 0.000 1.177 44 G CA -0.698 44.429 45.100 0.044 0.000 0.870 44 G HN 0.835 nan 8.290 nan 0.000 0.528 45 I N 1.026 121.573 120.570 -0.038 0.000 2.291 45 I HA 0.171 4.360 4.170 0.033 0.000 0.290 45 I C -0.073 175.972 176.117 -0.120 0.000 1.050 45 I CA -0.437 60.778 61.300 -0.141 0.000 1.245 45 I CB 0.552 38.252 38.000 -0.500 0.000 1.405 45 I HN 0.225 nan 8.210 nan 0.000 0.478 46 C N 4.825 124.111 119.300 -0.024 0.000 2.370 46 C HA 0.292 4.772 4.460 0.033 0.000 0.354 46 C C 1.923 176.929 174.990 0.027 0.000 1.218 46 C CA -0.820 58.207 59.018 0.016 0.000 2.154 46 C CB 1.236 29.019 27.740 0.072 0.000 2.391 46 C HN 0.809 nan 8.230 nan 0.000 0.540 47 R N 1.611 122.089 120.500 -0.036 0.000 2.170 47 R HA -0.109 4.251 4.340 0.033 0.000 0.242 47 R C 1.969 178.071 176.300 -0.330 0.000 1.145 47 R CA 2.019 58.022 56.100 -0.161 0.000 0.984 47 R CB -0.667 29.528 30.300 -0.175 0.000 0.869 47 R HN 0.791 nan 8.270 nan 0.000 0.455 48 S N 0.643 116.273 115.700 -0.117 0.000 2.399 48 S HA -0.096 4.394 4.470 0.033 0.000 0.231 48 S C 1.127 175.814 174.600 0.144 0.000 1.022 48 S CA 1.265 59.450 58.200 -0.025 0.000 0.983 48 S CB -0.239 62.975 63.200 0.023 0.000 0.803 48 S HN 0.449 nan 8.310 nan 0.000 0.480 49 D N 1.315 121.894 120.400 0.298 0.000 2.117 49 D HA -0.132 4.528 4.640 0.033 0.000 0.197 49 D C 1.617 178.161 176.300 0.407 0.000 0.987 49 D CA 1.195 55.415 54.000 0.365 0.000 0.829 49 D CB -0.420 40.761 40.800 0.636 0.000 0.961 49 D HN 0.367 nan 8.370 nan 0.000 0.460 50 D N -0.105 120.568 120.400 0.455 0.000 2.178 50 D HA -0.174 4.486 4.640 0.033 0.000 0.201 50 D C 1.848 178.286 176.300 0.231 0.000 0.980 50 D CA 0.988 55.227 54.000 0.398 0.000 0.842 50 D CB 0.076 41.071 40.800 0.325 0.000 0.948 50 D HN 0.144 nan 8.370 nan 0.000 0.472 51 H N -0.524 118.635 119.070 0.150 0.000 2.387 51 H HA -0.064 4.511 4.556 0.033 0.000 0.299 51 H C 2.317 177.663 175.328 0.030 0.000 1.099 51 H CA 1.019 57.116 56.048 0.081 0.000 1.315 51 H CB -0.607 29.203 29.762 0.080 0.000 1.380 51 H HN 0.129 nan 8.280 nan 0.000 0.513 52 V N 0.330 120.315 119.914 0.117 0.000 2.295 52 V HA -0.215 3.925 4.120 0.033 0.000 0.246 52 V C 2.724 178.786 176.094 -0.053 0.000 1.049 52 V CA 1.504 63.785 62.300 -0.033 0.000 1.024 52 V CB -0.741 30.932 31.823 -0.250 0.000 0.648 52 V HN 0.209 nan 8.190 nan 0.000 0.447 53 V N 1.043 120.921 119.914 -0.060 0.000 2.343 53 V HA -0.215 3.925 4.120 0.033 0.000 0.247 53 V C 2.572 178.625 176.094 -0.068 0.000 1.051 53 V CA 2.306 64.517 62.300 -0.150 0.000 1.036 53 V CB -0.892 30.785 31.823 -0.243 0.000 0.654 53 V HN 0.757 nan 8.190 nan 0.000 0.451 54 S N -0.152 115.558 115.700 0.016 0.000 2.522 54 S HA 0.199 4.688 4.470 0.033 0.000 0.227 54 S C 1.730 176.338 174.600 0.013 0.000 0.986 54 S CA 0.845 59.062 58.200 0.029 0.000 0.929 54 S CB 0.328 63.582 63.200 0.090 0.000 0.769 54 S HN 1.237 nan 8.310 nan 0.000 0.529 55 G N 0.359 109.164 108.800 0.008 0.000 2.159 55 G HA2 -0.311 3.669 3.960 0.033 0.000 0.256 55 G HA3 -0.311 3.669 3.960 0.033 0.000 0.256 55 G C 0.763 175.659 174.900 -0.008 0.000 0.977 55 G CA 0.647 45.745 45.100 -0.003 0.000 0.652 55 G HN 0.502 nan 8.290 nan 0.000 0.531 56 T N -0.611 113.938 114.554 -0.009 0.000 2.746 56 T HA 0.056 4.425 4.350 0.033 0.000 0.267 56 T C 0.956 175.606 174.700 -0.083 0.000 1.039 56 T CA 1.544 63.584 62.100 -0.099 0.000 1.142 56 T CB 0.037 68.742 68.868 -0.272 0.000 0.866 56 T HN 0.493 nan 8.240 nan 0.000 0.444 57 L N 2.023 123.248 121.223 0.004 0.000 2.305 57 L HA 0.520 4.880 4.340 0.033 0.000 0.284 57 L C -0.940 175.959 176.870 0.048 0.000 1.013 57 L CA -0.665 54.204 54.840 0.049 0.000 0.819 57 L CB 1.437 43.585 42.059 0.148 0.000 1.227 57 L HN -0.161 nan 8.230 nan 0.000 0.417 58 V N 4.653 124.589 119.914 0.037 0.000 2.383 58 V HA 0.623 4.763 4.120 0.033 0.000 0.275 58 V C 0.249 176.370 176.094 0.045 0.000 1.036 58 V CA -0.181 62.134 62.300 0.024 0.000 0.889 58 V CB 1.194 33.022 31.823 0.008 0.000 0.985 58 V HN 0.893 nan 8.190 nan 0.000 0.459 59 T N 6.215 120.788 114.554 0.030 0.000 2.894 59 T HA 0.525 4.895 4.350 0.033 0.000 0.309 59 T C -2.953 171.709 174.700 -0.064 0.000 1.208 59 T CA -1.512 60.610 62.100 0.036 0.000 1.016 59 T CB 2.288 71.263 68.868 0.179 0.000 1.192 59 T HN 0.383 nan 8.240 nan 0.000 0.491 60 P HA 0.341 nan 4.420 nan 0.000 0.268 60 P C -1.086 176.000 177.300 -0.357 0.000 1.204 60 P CA -0.345 62.508 63.100 -0.412 0.000 0.768 60 P CB 0.363 31.532 31.700 -0.884 0.000 0.842 61 L N 5.943 127.092 121.223 -0.123 0.000 2.334 61 L HA 0.575 4.935 4.340 0.033 0.000 0.270 61 L C -1.914 175.101 176.870 0.241 0.000 1.018 61 L CA -1.952 52.922 54.840 0.056 0.000 0.811 61 L CB 0.457 42.532 42.059 0.028 0.000 1.271 61 L HN 0.333 nan 8.230 nan 0.000 0.443 62 P HA 0.226 nan 4.420 nan 0.000 0.272 62 P C -1.212 176.120 177.300 0.054 0.000 1.230 62 P CA -0.158 62.963 63.100 0.036 0.000 0.788 62 P CB 1.713 33.324 31.700 -0.148 0.000 0.949 63 V N 2.176 122.035 119.914 -0.091 0.000 3.087 63 V HA 0.416 4.556 4.120 0.033 0.000 0.306 63 V C -0.841 175.178 176.094 -0.125 0.000 1.187 63 V CA -1.060 61.223 62.300 -0.029 0.000 0.999 63 V CB 2.213 34.040 31.823 0.007 0.000 1.049 63 V HN 0.337 nan 8.190 nan 0.000 0.431 64 I N 5.602 126.088 120.570 -0.140 0.000 2.306 64 I HA 0.602 4.792 4.170 0.033 0.000 0.288 64 I C 0.752 176.849 176.117 -0.034 0.000 1.036 64 I CA -0.046 61.160 61.300 -0.157 0.000 1.221 64 I CB 1.305 39.010 38.000 -0.491 0.000 1.385 64 I HN 0.807 nan 8.210 nan 0.000 0.472 65 A N 4.901 127.703 122.820 -0.030 0.000 2.445 65 A HA 0.875 5.215 4.320 0.033 0.000 0.270 65 A C 0.570 177.811 177.584 -0.572 0.000 1.495 65 A CA 0.108 51.987 52.037 -0.264 0.000 0.840 65 A CB -0.009 18.799 19.000 -0.320 0.000 1.472 65 A HN 1.005 nan 8.150 nan 0.000 0.541 66 G N -1.737 106.502 108.800 -0.935 0.000 3.209 66 G HA2 0.235 4.215 3.960 0.033 0.000 0.686 66 G HA3 0.235 4.215 3.960 0.033 0.000 0.686 66 G C -0.277 174.564 174.900 -0.098 0.000 1.065 66 G CA 0.368 44.764 45.100 -1.173 0.000 0.812 66 G HN 2.203 nan 8.290 nan 0.000 0.573 67 H N 0.194 119.190 119.070 -0.124 0.000 3.787 67 H HA 0.299 4.874 4.556 0.031 0.000 0.262 67 H C 0.178 175.549 175.328 0.071 0.000 1.181 67 H CA 0.504 56.543 56.048 -0.014 0.000 1.159 67 H CB 0.794 30.471 29.762 -0.141 0.000 1.563 67 H HN 0.613 nan 8.280 nan 0.000 0.699 68 E N 1.536 121.543 120.200 -0.320 0.000 2.101 68 E HA 0.633 5.003 4.350 0.033 0.000 0.260 68 E C -1.176 175.426 176.600 0.003 0.000 0.897 68 E CA -0.573 55.749 56.400 -0.130 0.000 0.744 68 E CB 0.890 30.451 29.700 -0.232 0.000 1.140 68 E HN 0.501 nan 8.360 nan 0.000 0.419 69 A N 2.693 125.544 122.820 0.051 0.000 2.564 69 A HA 0.886 5.226 4.320 0.033 0.000 0.291 69 A C -1.686 175.926 177.584 0.046 0.000 1.102 69 A CA -0.191 51.888 52.037 0.069 0.000 0.660 69 A CB 1.506 20.554 19.000 0.081 0.000 1.283 69 A HN 0.619 nan 8.150 nan 0.000 0.430 70 A N -0.865 121.976 122.820 0.035 0.000 2.549 70 A HA 0.983 5.322 4.320 0.033 0.000 0.297 70 A C -0.079 177.491 177.584 -0.023 0.000 1.061 70 A CA 0.127 52.169 52.037 0.008 0.000 0.690 70 A CB 1.401 20.406 19.000 0.008 0.000 1.287 70 A HN 2.593 nan 8.150 nan 0.000 0.402 71 G N -0.487 108.286 108.800 -0.045 0.000 2.650 71 G HA2 0.607 4.587 3.960 0.033 0.000 0.310 71 G HA3 0.607 4.587 3.960 0.033 0.000 0.310 71 G C -1.718 173.144 174.900 -0.064 0.000 1.270 71 G CA -0.497 44.550 45.100 -0.088 0.000 0.810 71 G HN 0.814 nan 8.290 nan 0.000 0.493 72 I N 0.674 121.195 120.570 -0.082 0.000 2.466 72 I HA 0.327 4.517 4.170 0.033 0.000 0.289 72 I C -0.083 176.014 176.117 -0.035 0.000 1.026 72 I CA -1.015 60.257 61.300 -0.047 0.000 1.078 72 I CB 2.316 40.292 38.000 -0.040 0.000 1.249 72 I HN 0.162 nan 8.210 nan 0.000 0.429 73 V N 6.036 125.943 119.914 -0.012 0.000 2.493 73 V HA -0.052 4.088 4.120 0.033 0.000 0.292 73 V C 1.359 177.469 176.094 0.026 0.000 1.016 73 V CA 0.424 62.728 62.300 0.005 0.000 1.097 73 V CB 0.612 32.437 31.823 0.004 0.000 0.947 73 V HN 0.868 nan 8.190 nan 0.000 0.479 74 E N 3.605 123.841 120.200 0.060 0.000 2.102 74 E HA -0.008 4.362 4.350 0.033 0.000 0.190 74 E C 0.729 177.355 176.600 0.044 0.000 0.971 74 E CA 1.151 57.605 56.400 0.090 0.000 0.821 74 E CB 0.692 30.519 29.700 0.211 0.000 0.777 74 E HN 0.847 nan 8.360 nan 0.000 0.460 75 S N -0.233 115.484 115.700 0.028 0.000 2.588 75 S HA 0.577 5.067 4.470 0.033 0.000 0.269 75 S C -0.405 174.191 174.600 -0.006 0.000 1.157 75 S CA -0.927 57.275 58.200 0.003 0.000 0.824 75 S CB 1.145 64.339 63.200 -0.010 0.000 1.126 75 S HN 0.260 nan 8.310 nan 0.000 0.464 76 I N -0.774 119.785 120.570 -0.019 0.000 2.608 76 I HA 0.899 5.089 4.170 0.033 0.000 0.295 76 I C 0.409 176.497 176.117 -0.048 0.000 1.049 76 I CA -1.060 60.222 61.300 -0.030 0.000 1.063 76 I CB 1.549 39.531 38.000 -0.030 0.000 1.248 76 I HN 0.863 nan 8.210 nan 0.000 0.424 77 G N 3.358 112.119 108.800 -0.063 0.000 2.651 77 G HA2 0.240 4.220 3.960 0.033 0.000 0.260 77 G HA3 0.240 4.220 3.960 0.033 0.000 0.260 77 G C -0.381 174.436 174.900 -0.137 0.000 1.216 77 G CA -0.616 44.430 45.100 -0.090 0.000 0.913 77 G HN 0.817 nan 8.290 nan 0.000 0.535 78 E N -0.526 119.582 120.200 -0.153 0.000 2.529 78 E HA 0.297 4.666 4.350 0.033 0.000 0.259 78 E C 1.212 177.589 176.600 -0.372 0.000 0.966 78 E CA 1.167 57.454 56.400 -0.189 0.000 0.937 78 E CB 0.433 30.048 29.700 -0.142 0.000 0.923 78 E HN 0.949 nan 8.360 nan 0.000 0.468 79 G N 1.926 110.549 108.800 -0.295 0.000 2.176 79 G HA2 -0.286 3.694 3.960 0.033 0.000 0.253 79 G HA3 -0.286 3.694 3.960 0.033 0.000 0.253 79 G C 0.357 175.111 174.900 -0.243 0.000 0.979 79 G CA 0.032 44.919 45.100 -0.356 0.000 0.641 79 G HN 0.451 nan 8.290 nan 0.000 0.530 80 V N 1.937 121.734 119.914 -0.195 0.000 2.585 80 V HA 0.448 4.587 4.120 0.033 0.000 0.296 80 V C 1.640 177.728 176.094 -0.010 0.000 1.035 80 V CA 1.518 63.790 62.300 -0.047 0.000 1.084 80 V CB 1.253 33.047 31.823 -0.047 0.000 0.953 80 V HN 0.806 nan 8.190 nan 0.000 0.483 81 T N -1.291 113.279 114.554 0.026 0.000 2.975 81 T HA -0.012 4.358 4.350 0.033 0.000 0.261 81 T C 1.215 175.925 174.700 0.016 0.000 0.984 81 T CA 0.507 62.619 62.100 0.020 0.000 0.911 81 T CB 0.247 69.133 68.868 0.031 0.000 1.127 81 T HN 0.704 nan 8.240 nan 0.000 0.514 82 T N 0.413 114.979 114.554 0.019 0.000 3.001 82 T HA 0.486 4.855 4.350 0.033 0.000 0.251 82 T C 0.491 175.197 174.700 0.009 0.000 1.040 82 T CA 0.363 62.472 62.100 0.015 0.000 0.985 82 T CB -0.059 68.819 68.868 0.017 0.000 1.011 82 T HN 0.643 nan 8.240 nan 0.000 0.509 83 V N -1.888 118.030 119.914 0.007 0.000 3.159 83 V HA 0.815 4.955 4.120 0.033 0.000 0.308 83 V C -1.492 174.602 176.094 -0.000 0.000 1.190 83 V CA -1.619 60.683 62.300 0.003 0.000 1.037 83 V CB 2.329 34.153 31.823 0.003 0.000 1.060 83 V HN 0.224 nan 8.190 nan 0.000 0.437 84 R N 1.081 121.581 120.500 -0.001 0.000 2.808 84 R HA 0.625 4.984 4.340 0.033 0.000 0.272 84 R C -3.002 173.298 176.300 -0.001 0.000 0.995 84 R CA -2.098 54.001 56.100 -0.003 0.000 0.917 84 R CB 2.434 32.733 30.300 -0.002 0.000 1.217 84 R HN 0.517 nan 8.270 nan 0.000 0.471 85 P HA -0.040 nan 4.420 nan 0.000 0.264 85 P C 0.555 177.858 177.300 0.004 0.000 1.183 85 P CA 1.204 64.307 63.100 0.004 0.000 0.763 85 P CB 0.482 32.184 31.700 0.004 0.000 0.807 86 G N 1.838 110.641 108.800 0.006 0.000 2.217 86 G HA2 -0.196 3.784 3.960 0.033 0.000 0.246 86 G HA3 -0.196 3.784 3.960 0.033 0.000 0.246 86 G C -0.009 174.891 174.900 0.000 0.000 0.990 86 G CA -0.266 44.836 45.100 0.004 0.000 0.627 86 G HN 0.504 nan 8.290 nan 0.000 0.522 87 D N 1.474 121.874 120.400 0.000 0.000 2.414 87 D HA 0.401 5.061 4.640 0.033 0.000 0.242 87 D C 0.801 177.099 176.300 -0.004 0.000 1.129 87 D CA 0.280 54.279 54.000 -0.001 0.000 0.885 87 D CB 0.693 41.494 40.800 0.001 0.000 1.198 87 D HN 0.360 nan 8.370 nan 0.000 0.437 88 K N 0.647 121.045 120.400 -0.003 0.000 2.298 88 K HA 0.396 4.736 4.320 0.033 0.000 0.280 88 K C -0.216 176.383 176.600 -0.002 0.000 1.032 88 K CA -0.534 55.750 56.287 -0.005 0.000 0.958 88 K CB 1.002 33.502 32.500 0.000 0.000 0.978 88 K HN 0.260 nan 8.250 nan 0.000 0.472 89 V N 0.050 119.960 119.914 -0.006 0.000 3.049 89 V HA 0.582 4.722 4.120 0.033 0.000 0.309 89 V C -0.741 175.353 176.094 -0.000 0.000 1.148 89 V CA -1.123 61.175 62.300 -0.002 0.000 0.990 89 V CB 1.727 33.547 31.823 -0.006 0.000 1.039 89 V HN 0.611 nan 8.190 nan 0.000 0.430 90 I N 3.087 123.662 120.570 0.008 0.000 2.389 90 I HA 0.513 4.703 4.170 0.033 0.000 0.288 90 I C -2.522 173.599 176.117 0.007 0.000 0.999 90 I CA -2.164 59.146 61.300 0.016 0.000 1.129 90 I CB 2.627 40.648 38.000 0.036 0.000 1.288 90 I HN 0.482 nan 8.210 nan 0.000 0.444 91 P HA 0.158 nan 4.420 nan 0.000 0.269 91 P C -1.001 176.288 177.300 -0.019 0.000 1.209 91 P CA -0.047 63.057 63.100 0.008 0.000 0.776 91 P CB 0.468 32.190 31.700 0.037 0.000 0.876 92 L N 3.965 125.144 121.223 -0.073 0.000 2.301 92 L HA 0.345 4.705 4.340 0.033 0.000 0.278 92 L C 1.280 178.024 176.870 -0.210 0.000 1.022 92 L CA -0.587 54.118 54.840 -0.225 0.000 0.854 92 L CB 0.372 42.293 42.059 -0.230 0.000 1.226 92 L HN 0.423 nan 8.230 nan 0.000 0.429 93 F N 0.152 119.970 119.950 -0.219 0.000 2.365 93 F HA 0.044 4.596 4.527 0.042 0.000 0.300 93 F C 0.826 176.515 175.800 -0.186 0.000 1.090 93 F CA 0.037 57.928 58.000 -0.181 0.000 1.408 93 F CB -0.472 38.449 39.000 -0.133 0.000 1.060 93 F HN 0.233 nan 8.300 nan 0.000 0.534 94 T N 4.381 118.464 114.554 -0.785 0.000 2.753 94 T HA 0.361 4.731 4.350 0.033 0.000 0.297 94 T C -2.473 172.032 174.700 -0.325 0.000 0.981 94 T CA -1.462 60.364 62.100 -0.456 0.000 0.956 94 T CB 1.377 69.959 68.868 -0.478 0.000 0.936 94 T HN -0.090 nan 8.240 nan 0.000 0.463 95 P HA 0.217 nan 4.420 nan 0.000 0.275 95 P C -0.658 176.572 177.300 -0.117 0.000 1.266 95 P CA -0.590 62.419 63.100 -0.151 0.000 0.793 95 P CB 0.599 32.223 31.700 -0.128 0.000 1.074 96 Q N 0.239 119.990 119.800 -0.081 0.000 2.616 96 Q HA 0.240 4.600 4.340 0.033 0.000 0.250 96 Q C 0.561 176.536 176.000 -0.043 0.000 0.991 96 Q CA -0.448 55.328 55.803 -0.046 0.000 0.707 96 Q CB 0.026 28.756 28.738 -0.014 0.000 1.247 96 Q HN 0.640 nan 8.270 nan 0.000 0.491 97 C N 0.951 120.219 119.300 -0.053 0.000 2.448 97 C HA 0.342 4.822 4.460 0.033 0.000 0.280 97 C C 1.653 176.620 174.990 -0.037 0.000 1.398 97 C CA 0.797 59.783 59.018 -0.053 0.000 1.774 97 C CB -1.057 26.644 27.740 -0.066 0.000 1.888 97 C HN 1.048 nan 8.230 nan 0.000 0.519 98 G N 0.689 109.475 108.800 -0.023 0.000 2.184 98 G HA2 -0.300 3.680 3.960 0.033 0.000 0.264 98 G HA3 -0.300 3.680 3.960 0.033 0.000 0.264 98 G C 0.854 175.747 174.900 -0.011 0.000 0.975 98 G CA 0.892 45.986 45.100 -0.010 0.000 0.642 98 G HN 0.643 nan 8.290 nan 0.000 0.536 99 K N -0.760 119.627 120.400 -0.021 0.000 2.474 99 K HA 0.261 4.601 4.320 0.033 0.000 0.202 99 K C 1.773 178.363 176.600 -0.018 0.000 1.248 99 K CA 0.433 56.707 56.287 -0.021 0.000 0.946 99 K CB 0.503 32.983 32.500 -0.034 0.000 1.102 99 K HN 0.687 nan 8.250 nan 0.000 0.541 100 C N 0.313 119.600 119.300 -0.022 0.000 2.553 100 C HA 0.332 4.812 4.460 0.033 0.000 0.345 100 C C 1.778 176.768 174.990 0.001 0.000 1.369 100 C CA -0.702 58.304 59.018 -0.020 0.000 2.447 100 C CB 1.009 28.725 27.740 -0.040 0.000 2.358 100 C HN 0.439 nan 8.230 nan 0.000 0.676 101 R N 0.177 120.680 120.500 0.006 0.000 2.120 101 R HA -0.048 4.312 4.340 0.033 0.000 0.234 101 R C 1.845 178.180 176.300 0.059 0.000 1.123 101 R CA 1.762 57.881 56.100 0.033 0.000 0.975 101 R CB -0.256 30.060 30.300 0.027 0.000 0.866 101 R HN 0.803 nan 8.270 nan 0.000 0.446 102 V N -0.468 119.463 119.914 0.029 0.000 2.323 102 V HA -0.282 3.858 4.120 0.033 0.000 0.244 102 V C 2.404 178.541 176.094 0.072 0.000 1.041 102 V CA 1.559 63.881 62.300 0.038 0.000 1.025 102 V CB -0.427 31.400 31.823 0.006 0.000 0.656 102 V HN 0.498 nan 8.190 nan 0.000 0.451 103 C N 0.091 119.414 119.300 0.039 0.000 2.413 103 C HA -0.163 4.317 4.460 0.033 0.000 0.277 103 C C 2.659 177.685 174.990 0.060 0.000 1.265 103 C CA 1.057 60.100 59.018 0.043 0.000 1.752 103 C CB -1.080 26.668 27.740 0.012 0.000 1.998 103 C HN 0.533 nan 8.230 nan 0.000 0.489 104 K N -0.813 119.624 120.400 0.062 0.000 2.366 104 K HA -0.034 4.306 4.320 0.033 0.000 0.198 104 K C 0.898 177.544 176.600 0.077 0.000 1.044 104 K CA 0.226 56.546 56.287 0.055 0.000 0.973 104 K CB -0.135 32.387 32.500 0.037 0.000 0.767 104 K HN 0.630 nan 8.250 nan 0.000 0.475 105 H N 1.329 120.408 119.070 0.016 0.000 2.582 105 H HA 0.050 4.624 4.556 0.031 0.000 0.345 105 H C -1.964 173.378 175.328 0.024 0.000 1.104 105 H CA -1.768 54.291 56.048 0.019 0.000 1.390 105 H CB 1.648 31.422 29.762 0.021 0.000 1.461 105 H HN -0.152 nan 8.280 nan 0.000 0.551 106 P HA -0.086 nan 4.420 nan 0.000 0.220 106 P C 0.618 177.989 177.300 0.119 0.000 1.148 106 P CA 1.152 64.233 63.100 -0.031 0.000 0.803 106 P CB 0.514 32.144 31.700 -0.117 0.000 0.782 107 E N -1.167 119.237 120.200 0.339 0.000 2.490 107 E HA 0.173 4.543 4.350 0.033 0.000 0.209 107 E C 1.168 177.877 176.600 0.181 0.000 0.971 107 E CA 0.071 56.619 56.400 0.246 0.000 0.988 107 E CB 0.349 30.190 29.700 0.235 0.000 1.029 107 E HN 0.120 nan 8.360 nan 0.000 0.496 108 G N 2.294 111.221 108.800 0.212 0.000 2.444 108 G HA2 0.150 4.130 3.960 0.033 0.000 0.268 108 G HA3 0.150 4.130 3.960 0.033 0.000 0.268 108 G C 0.561 175.521 174.900 0.101 0.000 1.203 108 G CA -0.279 44.856 45.100 0.058 0.000 0.835 108 G HN 0.115 nan 8.290 nan 0.000 0.543 109 N N 0.440 119.206 118.700 0.111 0.000 2.113 109 N HA 0.022 4.782 4.740 0.033 0.000 0.223 109 N C -0.107 175.509 175.510 0.177 0.000 1.310 109 N CA -0.427 52.707 53.050 0.140 0.000 0.896 109 N CB 0.322 38.908 38.487 0.166 0.000 1.097 109 N HN 0.291 nan 8.380 nan 0.000 0.507 110 F N 3.425 123.372 119.950 -0.004 0.000 2.626 110 F HA 0.329 4.874 4.527 0.030 0.000 0.353 110 F C 0.545 176.330 175.800 -0.025 0.000 1.230 110 F CA -1.602 56.389 58.000 -0.016 0.000 1.298 110 F CB -0.753 38.237 39.000 -0.015 0.000 1.670 110 F HN 0.100 nan 8.300 nan 0.000 0.633 111 C N 5.379 124.586 119.300 -0.154 0.000 2.502 111 C HA -0.028 4.452 4.460 0.033 0.000 0.404 111 C C 2.031 176.821 174.990 -0.333 0.000 1.409 111 C CA -0.258 58.649 59.018 -0.185 0.000 1.648 111 C CB -0.686 26.968 27.740 -0.143 0.000 2.571 111 C HN 0.883 nan 8.230 nan 0.000 0.601 112 L N 4.351 125.439 121.223 -0.224 0.000 2.456 112 L HA -0.043 4.317 4.340 0.033 0.000 0.224 112 L C 2.183 178.926 176.870 -0.211 0.000 1.148 112 L CA 1.015 55.721 54.840 -0.224 0.000 0.825 112 L CB -0.479 41.504 42.059 -0.126 0.000 0.937 112 L HN 0.701 nan 8.230 nan 0.000 0.450 113 K N 0.766 121.051 120.400 -0.192 0.000 2.487 113 K HA 0.030 4.370 4.320 0.033 0.000 0.192 113 K C 0.288 176.778 176.600 -0.184 0.000 1.027 113 K CA -0.074 56.118 56.287 -0.158 0.000 1.054 113 K CB -0.765 31.662 32.500 -0.123 0.000 0.824 113 K HN 0.518 nan 8.250 nan 0.000 0.510 114 N N 0.776 119.308 118.700 -0.280 0.000 2.416 114 N HA -0.100 4.660 4.740 0.033 0.000 0.246 114 N C 0.005 175.415 175.510 -0.167 0.000 1.260 114 N CA 0.085 52.975 53.050 -0.267 0.000 0.897 114 N CB 0.523 38.710 38.487 -0.501 0.000 1.110 114 N HN -0.207 nan 8.380 nan 0.000 0.439 115 D N 0.375 120.716 120.400 -0.097 0.000 2.559 115 D HA 0.212 4.872 4.640 0.033 0.000 0.234 115 D C 0.271 176.561 176.300 -0.017 0.000 1.226 115 D CA -0.147 53.822 54.000 -0.052 0.000 0.830 115 D CB -0.039 40.736 40.800 -0.041 0.000 1.028 115 D HN 0.540 nan 8.370 nan 0.000 0.492 116 L N -0.329 120.913 121.223 0.032 0.000 2.269 116 L HA 0.068 4.428 4.340 0.033 0.000 0.200 116 L C 2.497 179.459 176.870 0.153 0.000 1.069 116 L CA 0.924 55.837 54.840 0.121 0.000 0.804 116 L CB -0.539 41.702 42.059 0.302 0.000 0.987 116 L HN 0.073 nan 8.230 nan 0.000 0.468 117 S N -0.858 114.963 115.700 0.202 0.000 2.368 117 S HA -0.069 4.421 4.470 0.033 0.000 0.225 117 S C 1.082 175.733 174.600 0.085 0.000 1.030 117 S CA 0.970 59.278 58.200 0.181 0.000 0.999 117 S CB -0.174 63.154 63.200 0.214 0.000 0.844 117 S HN 0.220 nan 8.310 nan 0.000 0.459 118 M N 2.001 121.633 119.600 0.053 0.000 2.353 118 M HA 0.409 4.909 4.480 0.033 0.000 0.218 118 M C -3.181 173.133 176.300 0.024 0.000 1.044 118 M CA -1.583 53.736 55.300 0.031 0.000 0.615 118 M CB 1.139 33.750 32.600 0.019 0.000 1.531 118 M HN -0.012 nan 8.290 nan 0.000 0.378 119 P HA 0.196 nan 4.420 nan 0.000 0.267 119 P C 0.391 177.705 177.300 0.024 0.000 1.205 119 P CA 0.162 63.282 63.100 0.033 0.000 0.765 119 P CB 0.781 32.516 31.700 0.058 0.000 0.828 120 R N 2.422 122.942 120.500 0.034 0.000 2.237 120 R HA 0.199 4.559 4.340 0.033 0.000 0.195 120 R C 1.152 177.516 176.300 0.108 0.000 0.956 120 R CA 0.488 56.619 56.100 0.053 0.000 1.029 120 R CB -0.073 30.259 30.300 0.053 0.000 0.972 120 R HN 0.743 nan 8.270 nan 0.000 0.493 121 G N 2.383 111.262 108.800 0.132 0.000 2.272 121 G HA2 -0.285 3.695 3.960 0.033 0.000 0.280 121 G HA3 -0.285 3.695 3.960 0.033 0.000 0.280 121 G C 0.101 175.210 174.900 0.348 0.000 1.067 121 G CA 0.732 45.989 45.100 0.261 0.000 0.902 121 G HN 0.471 nan 8.290 nan 0.000 0.500 122 T N -3.454 111.199 114.554 0.165 0.000 2.864 122 T HA 0.804 5.174 4.350 0.033 0.000 0.289 122 T C 0.744 175.318 174.700 -0.209 0.000 1.082 122 T CA -1.126 60.987 62.100 0.022 0.000 1.009 122 T CB 1.659 70.541 68.868 0.024 0.000 1.234 122 T HN 0.146 nan 8.240 nan 0.000 0.526 123 M N 1.339 120.705 119.600 -0.390 0.000 2.113 123 M HA 0.210 4.710 4.480 0.033 0.000 0.288 123 M C 1.758 177.965 176.300 -0.154 0.000 1.225 123 M CA -0.199 54.907 55.300 -0.323 0.000 1.148 123 M CB 0.059 32.470 32.600 -0.314 0.000 1.388 123 M HN 0.730 nan 8.290 nan 0.000 0.469 124 Q N 1.058 120.786 119.800 -0.120 0.000 2.181 124 Q HA -0.177 4.182 4.340 0.033 0.000 0.205 124 Q C 1.043 177.003 176.000 -0.067 0.000 0.980 124 Q CA 1.724 57.477 55.803 -0.083 0.000 0.862 124 Q CB -0.497 28.197 28.738 -0.073 0.000 0.905 124 Q HN 0.724 nan 8.270 nan 0.000 0.429 125 D N -1.281 119.079 120.400 -0.068 0.000 2.349 125 D HA 0.033 4.693 4.640 0.033 0.000 0.224 125 D C 1.008 177.285 176.300 -0.039 0.000 1.029 125 D CA 0.815 54.787 54.000 -0.047 0.000 0.879 125 D CB -0.241 40.535 40.800 -0.040 0.000 0.906 125 D HN 0.266 nan 8.370 nan 0.000 0.528 126 G N -0.191 108.584 108.800 -0.043 0.000 2.143 126 G HA2 -0.244 3.736 3.960 0.033 0.000 0.249 126 G HA3 -0.244 3.736 3.960 0.033 0.000 0.249 126 G C 0.401 175.296 174.900 -0.008 0.000 0.981 126 G CA 0.706 45.795 45.100 -0.017 0.000 0.665 126 G HN 0.872 nan 8.290 nan 0.000 0.528 127 T N -2.676 111.858 114.554 -0.033 0.000 2.910 127 T HA 0.784 5.154 4.350 0.033 0.000 0.287 127 T C -0.104 174.579 174.700 -0.028 0.000 1.050 127 T CA 0.285 62.374 62.100 -0.018 0.000 1.011 127 T CB 2.226 71.082 68.868 -0.020 0.000 1.195 127 T HN 1.155 nan 8.240 nan 0.000 0.540 128 S N -0.800 114.923 115.700 0.037 0.000 2.537 128 S HA 0.461 4.951 4.470 0.033 0.000 0.301 128 S C 0.638 175.304 174.600 0.109 0.000 1.092 128 S CA -0.947 57.354 58.200 0.168 0.000 1.048 128 S CB 0.977 64.299 63.200 0.203 0.000 1.053 128 S HN 0.652 nan 8.310 nan 0.000 0.501 129 R N 2.006 122.601 120.500 0.158 0.000 2.334 129 R HA 0.213 4.573 4.340 0.033 0.000 0.216 129 R C -0.912 175.224 176.300 -0.274 0.000 0.905 129 R CA 0.276 56.282 56.100 -0.157 0.000 1.064 129 R CB -0.353 29.777 30.300 -0.282 0.000 1.046 129 R HN 0.509 nan 8.270 nan 0.000 0.508 130 F N 0.076 120.040 119.950 0.023 0.000 2.482 130 F HA 0.377 4.923 4.527 0.032 0.000 0.331 130 F C 0.393 176.177 175.800 -0.026 0.000 1.115 130 F CA -0.667 57.303 58.000 -0.049 0.000 0.955 130 F CB 1.965 40.870 39.000 -0.158 0.000 1.136 130 F HN -0.339 nan 8.300 nan 0.000 0.452 131 T N 1.848 116.521 114.554 0.197 0.000 2.876 131 T HA 0.527 4.897 4.350 0.033 0.000 0.289 131 T C -1.497 173.278 174.700 0.125 0.000 1.014 131 T CA -0.658 61.518 62.100 0.127 0.000 0.986 131 T CB 1.699 70.625 68.868 0.096 0.000 1.021 131 T HN 0.759 nan 8.240 nan 0.000 0.458 132 C N 3.931 123.314 119.300 0.138 0.000 2.642 132 C HA 0.578 5.058 4.460 0.033 0.000 0.344 132 C C 0.515 175.673 174.990 0.280 0.000 1.110 132 C CA -0.544 58.588 59.018 0.190 0.000 1.298 132 C CB -0.258 27.570 27.740 0.148 0.000 1.827 132 C HN 1.087 nan 8.230 nan 0.000 0.467 133 R N 3.894 124.521 120.500 0.213 0.000 3.641 133 R HA -0.190 4.169 4.340 0.033 0.000 0.286 133 R C 1.156 177.528 176.300 0.121 0.000 1.153 133 R CA 1.150 57.343 56.100 0.154 0.000 0.775 133 R CB -2.042 28.344 30.300 0.143 0.000 1.215 133 R HN 2.102 nan 8.270 nan 0.000 0.474 134 G N -0.328 108.540 108.800 0.113 0.000 2.184 134 G HA2 -0.378 3.602 3.960 0.033 0.000 0.264 134 G HA3 -0.378 3.602 3.960 0.033 0.000 0.264 134 G C 0.020 174.979 174.900 0.098 0.000 0.975 134 G CA 0.956 46.108 45.100 0.088 0.000 0.642 134 G HN 0.394 nan 8.290 nan 0.000 0.536 135 K N 1.422 121.908 120.400 0.143 0.000 2.182 135 K HA 0.516 4.856 4.320 0.033 0.000 0.262 135 K C -2.418 174.251 176.600 0.116 0.000 0.957 135 K CA -2.113 54.261 56.287 0.146 0.000 0.842 135 K CB 2.354 34.997 32.500 0.239 0.000 1.099 135 K HN 0.025 nan 8.250 nan 0.000 0.438 136 P HA 0.085 nan 4.420 nan 0.000 0.271 136 P C -0.663 176.617 177.300 -0.032 0.000 1.216 136 P CA 0.019 63.132 63.100 0.022 0.000 0.776 136 P CB 0.601 32.291 31.700 -0.017 0.000 0.881 137 I N 2.878 123.432 120.570 -0.027 0.000 2.474 137 I HA 0.283 4.473 4.170 0.033 0.000 0.294 137 I C 0.847 176.951 176.117 -0.023 0.000 1.005 137 I CA -0.972 60.276 61.300 -0.087 0.000 1.113 137 I CB 0.758 38.666 38.000 -0.153 0.000 1.289 137 I HN 0.419 nan 8.210 nan 0.000 0.436 138 H N 4.322 123.443 119.070 0.085 0.000 2.771 138 H HA 0.207 4.782 4.556 0.032 0.000 0.364 138 H C 0.303 175.760 175.328 0.214 0.000 1.133 138 H CA 0.320 56.479 56.048 0.184 0.000 1.423 138 H CB 0.521 30.369 29.762 0.144 0.000 1.425 138 H HN 0.398 nan 8.280 nan 0.000 0.606 139 H N 0.891 120.194 119.070 0.387 0.000 2.544 139 H HA 0.123 4.698 4.556 0.033 0.000 0.365 139 H C -0.700 174.839 175.328 0.351 0.000 1.268 139 H CA -0.055 56.220 56.048 0.378 0.000 1.400 139 H CB 0.997 30.931 29.762 0.286 0.000 1.538 139 H HN 0.383 nan 8.280 nan 0.000 0.597 140 F N 1.303 121.398 119.950 0.242 0.000 2.539 140 F HA 0.187 4.735 4.527 0.036 0.000 0.328 140 F C -0.007 175.862 175.800 0.115 0.000 1.148 140 F CA -0.903 57.169 58.000 0.121 0.000 0.940 140 F CB 0.191 39.218 39.000 0.044 0.000 1.194 140 F HN 0.560 nan 8.300 nan 0.000 0.438 141 L N 6.040 127.051 121.223 -0.353 0.000 3.976 141 L HA -0.294 4.066 4.340 0.033 0.000 0.418 141 L C 1.221 178.043 176.870 -0.080 0.000 1.177 141 L CA 0.899 55.544 54.840 -0.326 0.000 0.968 141 L CB -2.000 39.707 42.059 -0.586 0.000 1.933 141 L HN 1.219 nan 8.230 nan 0.000 0.976 142 G N -1.095 107.717 108.800 0.019 0.000 2.175 142 G HA2 -0.403 3.577 3.960 0.033 0.000 0.265 142 G HA3 -0.403 3.577 3.960 0.033 0.000 0.265 142 G C 0.714 175.681 174.900 0.110 0.000 0.979 142 G CA 1.491 46.618 45.100 0.045 0.000 0.663 142 G HN 0.698 nan 8.290 nan 0.000 0.533 143 T N -4.407 110.234 114.554 0.147 0.000 3.138 143 T HA 0.438 4.808 4.350 0.033 0.000 0.245 143 T C 1.279 176.110 174.700 0.219 0.000 0.982 143 T CA 1.168 63.363 62.100 0.158 0.000 1.134 143 T CB 0.096 69.039 68.868 0.125 0.000 1.032 143 T HN 1.295 nan 8.240 nan 0.000 0.442 144 S N 2.159 118.004 115.700 0.241 0.000 3.356 144 S HA -0.147 4.343 4.470 0.033 0.000 0.376 144 S C 0.992 175.659 174.600 0.112 0.000 0.924 144 S CA 0.766 59.083 58.200 0.195 0.000 1.316 144 S CB -1.818 61.553 63.200 0.286 0.000 0.922 144 S HN 1.049 nan 8.310 nan 0.000 0.553 145 T N -2.494 112.081 114.554 0.034 0.000 3.129 145 T HA 0.195 4.565 4.350 0.033 0.000 0.251 145 T C 0.462 175.301 174.700 0.232 0.000 1.117 145 T CA 0.037 62.173 62.100 0.060 0.000 1.034 145 T CB -0.213 68.689 68.868 0.056 0.000 0.968 145 T HN 0.331 nan 8.240 nan 0.000 0.526 146 F N 2.941 122.964 119.950 0.122 0.000 2.705 146 F HA 0.657 5.204 4.527 0.034 0.000 0.355 146 F C 0.795 176.681 175.800 0.144 0.000 1.172 146 F CA -1.472 56.654 58.000 0.210 0.000 1.332 146 F CB -1.228 37.855 39.000 0.138 0.000 1.621 146 F HN 0.183 nan 8.300 nan 0.000 0.605 147 S N -0.553 115.194 115.700 0.078 0.000 2.537 147 S HA 0.266 4.756 4.470 0.033 0.000 0.271 147 S C 0.608 174.948 174.600 -0.433 0.000 1.148 147 S CA -0.534 57.631 58.200 -0.058 0.000 0.868 147 S CB 1.354 64.535 63.200 -0.032 0.000 1.115 147 S HN 0.377 nan 8.310 nan 0.000 0.461 148 Q N 1.066 120.680 119.800 -0.310 0.000 2.181 148 Q HA -0.025 4.335 4.340 0.033 0.000 0.205 148 Q C -0.646 174.949 176.000 -0.674 0.000 0.980 148 Q CA 1.487 56.967 55.803 -0.539 0.000 0.862 148 Q CB 0.031 28.714 28.738 -0.092 0.000 0.905 148 Q HN 0.660 nan 8.270 nan 0.000 0.429 149 Y N -1.584 118.613 120.300 -0.171 0.000 2.477 149 Y HA 0.401 4.971 4.550 0.033 0.000 0.347 149 Y C -0.092 175.837 175.900 0.049 0.000 0.981 149 Y CA -0.758 57.292 58.100 -0.082 0.000 1.033 149 Y CB 2.446 40.894 38.460 -0.020 0.000 1.245 149 Y HN -0.309 nan 8.280 nan 0.000 0.455 150 T N 1.592 116.255 114.554 0.180 0.000 2.887 150 T HA 0.794 5.164 4.350 0.033 0.000 0.292 150 T C -1.764 173.009 174.700 0.121 0.000 1.087 150 T CA -0.561 61.688 62.100 0.248 0.000 1.009 150 T CB 1.226 70.238 68.868 0.240 0.000 1.203 150 T HN 0.336 nan 8.240 nan 0.000 0.518 151 V N 3.161 123.105 119.914 0.050 0.000 2.540 151 V HA 0.753 4.893 4.120 0.033 0.000 0.302 151 V C -0.181 175.942 176.094 0.049 0.000 1.035 151 V CA -0.686 61.619 62.300 0.008 0.000 0.873 151 V CB 1.341 33.120 31.823 -0.073 0.000 0.992 151 V HN 0.848 nan 8.190 nan 0.000 0.428 152 V N 0.304 120.232 119.914 0.025 0.000 2.962 152 V HA 0.673 4.813 4.120 0.033 0.000 0.313 152 V C -0.432 175.655 176.094 -0.013 0.000 1.099 152 V CA -0.846 61.464 62.300 0.016 0.000 0.971 152 V CB 2.158 33.999 31.823 0.030 0.000 1.028 152 V HN 0.741 nan 8.190 nan 0.000 0.430 153 D N 1.962 122.344 120.400 -0.029 0.000 2.400 153 D HA 0.046 4.706 4.640 0.033 0.000 0.238 153 D C 0.933 177.228 176.300 -0.008 0.000 1.157 153 D CA 0.591 54.578 54.000 -0.023 0.000 0.889 153 D CB 1.804 42.579 40.800 -0.043 0.000 1.199 153 D HN 0.951 nan 8.370 nan 0.000 0.436 154 E N 1.384 121.593 120.200 0.016 0.000 2.118 154 E HA -0.197 4.172 4.350 0.033 0.000 0.195 154 E C 1.996 178.594 176.600 -0.003 0.000 0.992 154 E CA 0.903 57.315 56.400 0.020 0.000 0.804 154 E CB -0.061 29.677 29.700 0.063 0.000 0.741 154 E HN 0.624 nan 8.360 nan 0.000 0.458 155 I N -1.806 118.752 120.570 -0.020 0.000 3.083 155 I HA -0.038 4.152 4.170 0.033 0.000 0.273 155 I C 1.067 177.152 176.117 -0.053 0.000 1.297 155 I CA 0.804 62.081 61.300 -0.039 0.000 1.452 155 I CB 0.224 38.191 38.000 -0.055 0.000 1.078 155 I HN -0.121 nan 8.210 nan 0.000 0.484 156 S N 0.605 116.277 115.700 -0.047 0.000 2.588 156 S HA 0.441 4.931 4.470 0.033 0.000 0.245 156 S C -0.111 174.465 174.600 -0.040 0.000 1.021 156 S CA -0.312 57.853 58.200 -0.058 0.000 1.006 156 S CB 0.542 63.713 63.200 -0.048 0.000 0.830 156 S HN 0.306 nan 8.310 nan 0.000 0.468 157 V N 1.087 120.983 119.914 -0.031 0.000 2.932 157 V HA 0.867 5.007 4.120 0.033 0.000 0.307 157 V C -1.689 174.397 176.094 -0.014 0.000 1.147 157 V CA -0.647 61.642 62.300 -0.019 0.000 0.951 157 V CB 1.975 33.794 31.823 -0.007 0.000 1.031 157 V HN 0.252 nan 8.190 nan 0.000 0.426 158 A N 5.203 128.018 122.820 -0.008 0.000 2.356 158 A HA 0.720 5.060 4.320 0.033 0.000 0.310 158 A C -0.596 176.992 177.584 0.007 0.000 1.075 158 A CA -0.755 51.284 52.037 0.003 0.000 0.746 158 A CB 1.377 20.383 19.000 0.010 0.000 1.221 158 A HN 0.896 nan 8.150 nan 0.000 0.443 159 K N 2.549 122.955 120.400 0.008 0.000 2.350 159 K HA 0.467 4.807 4.320 0.033 0.000 0.279 159 K C -0.331 176.276 176.600 0.013 0.000 1.027 159 K CA -0.032 56.260 56.287 0.009 0.000 0.969 159 K CB 0.163 32.668 32.500 0.008 0.000 0.954 159 K HN 0.704 nan 8.250 nan 0.000 0.474 160 I N -0.810 119.768 120.570 0.013 0.000 3.206 160 I HA 0.355 4.545 4.170 0.033 0.000 0.313 160 I C -0.259 175.867 176.117 0.015 0.000 1.103 160 I CA -1.183 60.127 61.300 0.017 0.000 0.985 160 I CB 1.503 39.516 38.000 0.021 0.000 1.240 160 I HN 0.536 nan 8.210 nan 0.000 0.464 161 D N 1.837 122.248 120.400 0.018 0.000 2.533 161 D HA 0.006 4.666 4.640 0.033 0.000 0.236 161 D C 1.125 177.432 176.300 0.011 0.000 1.137 161 D CA 0.644 54.653 54.000 0.014 0.000 0.867 161 D CB 1.675 42.484 40.800 0.015 0.000 1.170 161 D HN 0.764 nan 8.370 nan 0.000 0.474 162 A N 3.795 126.619 122.820 0.007 0.000 2.070 162 A HA -0.061 4.278 4.320 0.033 0.000 0.220 162 A C 1.814 179.401 177.584 0.005 0.000 1.159 162 A CA 1.657 53.697 52.037 0.005 0.000 0.656 162 A CB -0.050 18.951 19.000 0.002 0.000 0.800 162 A HN 0.615 nan 8.150 nan 0.000 0.453 163 A N -0.493 122.331 122.820 0.005 0.000 2.345 163 A HA 0.441 4.781 4.320 0.033 0.000 0.225 163 A C 0.922 178.516 177.584 0.016 0.000 1.243 163 A CA 0.100 52.139 52.037 0.005 0.000 0.875 163 A CB -0.267 18.730 19.000 -0.005 0.000 0.929 163 A HN 0.275 nan 8.150 nan 0.000 0.502 164 S N 2.674 118.390 115.700 0.027 0.000 2.549 164 S HA 0.305 4.795 4.470 0.033 0.000 0.286 164 S C -2.489 172.140 174.600 0.048 0.000 1.314 164 S CA -0.427 57.804 58.200 0.051 0.000 1.062 164 S CB 0.355 63.580 63.200 0.042 0.000 0.865 164 S HN 0.386 nan 8.310 nan 0.000 0.498 165 P HA 0.231 nan 4.420 nan 0.000 0.284 165 P C 0.396 177.707 177.300 0.019 0.000 1.343 165 P CA -0.341 62.792 63.100 0.055 0.000 0.826 165 P CB 0.438 32.194 31.700 0.093 0.000 0.956 166 L N 2.217 123.446 121.223 0.011 0.000 2.191 166 L HA -0.168 4.192 4.340 0.033 0.000 0.212 166 L C 1.746 178.614 176.870 -0.003 0.000 1.103 166 L CA 1.592 56.433 54.840 0.001 0.000 0.769 166 L CB -0.634 41.430 42.059 0.008 0.000 0.908 166 L HN 0.277 nan 8.230 nan 0.000 0.438 167 E N -0.203 119.999 120.200 0.004 0.000 2.418 167 E HA -0.120 4.250 4.350 0.033 0.000 0.197 167 E C 1.876 178.462 176.600 -0.024 0.000 1.026 167 E CA 0.609 57.011 56.400 0.003 0.000 0.862 167 E CB 0.173 29.880 29.700 0.011 0.000 0.799 167 E HN 0.317 nan 8.360 nan 0.000 0.518 168 K N -0.512 119.852 120.400 -0.059 0.000 2.273 168 K HA 0.095 4.435 4.320 0.033 0.000 0.206 168 K C 2.074 178.522 176.600 -0.253 0.000 1.072 168 K CA 1.056 57.253 56.287 -0.150 0.000 0.953 168 K CB -0.568 31.833 32.500 -0.165 0.000 1.043 168 K HN 0.193 nan 8.250 nan 0.000 0.477 169 V N 0.993 120.753 119.914 -0.257 0.000 3.141 169 V HA -0.145 3.995 4.120 0.033 0.000 0.265 169 V C 2.529 178.560 176.094 -0.104 0.000 1.126 169 V CA 1.157 63.296 62.300 -0.268 0.000 1.141 169 V CB -1.836 29.871 31.823 -0.192 0.000 0.743 169 V HN 0.330 nan 8.190 nan 0.000 0.492 170 C N -0.074 119.195 119.300 -0.052 0.000 2.403 170 C HA -0.136 4.344 4.460 0.033 0.000 0.282 170 C C 2.421 177.429 174.990 0.030 0.000 1.297 170 C CA 0.817 59.839 59.018 0.006 0.000 1.785 170 C CB -1.999 25.757 27.740 0.026 0.000 1.963 170 C HN 0.580 nan 8.230 nan 0.000 0.507 171 L N 0.475 121.698 121.223 0.001 0.000 2.265 171 L HA -0.042 4.318 4.340 0.033 0.000 0.215 171 L C 2.690 179.647 176.870 0.146 0.000 1.117 171 L CA 1.281 56.157 54.840 0.059 0.000 0.782 171 L CB -0.499 41.576 42.059 0.027 0.000 0.914 171 L HN 0.353 nan 8.230 nan 0.000 0.441 172 I N -0.142 120.493 120.570 0.109 0.000 2.756 172 I HA -0.146 4.044 4.170 0.033 0.000 0.262 172 I C 2.384 178.688 176.117 0.313 0.000 1.225 172 I CA 0.975 62.390 61.300 0.192 0.000 1.472 172 I CB -0.463 37.599 38.000 0.104 0.000 1.094 172 I HN 0.233 nan 8.210 nan 0.000 0.454 173 G N -0.924 108.034 108.800 0.264 0.000 2.598 173 G HA2 -0.154 3.826 3.960 0.033 0.000 0.215 173 G HA3 -0.154 3.826 3.960 0.033 0.000 0.215 173 G C 1.178 176.391 174.900 0.523 0.000 1.131 173 G CA 0.871 46.160 45.100 0.315 0.000 0.785 173 G HN 0.498 nan 8.290 nan 0.000 0.539 174 C N -2.557 117.047 119.300 0.506 0.000 3.273 174 C HA 0.449 4.929 4.460 0.033 0.000 0.294 174 C C 2.842 178.080 174.990 0.413 0.000 2.302 174 C CA 1.469 60.874 59.018 0.644 0.000 1.481 174 C CB -0.398 27.593 27.740 0.419 0.000 1.652 174 C HN 0.314 nan 8.230 nan 0.000 0.650 175 G N 0.227 109.176 108.800 0.248 0.000 2.402 175 G HA2 -0.107 3.873 3.960 0.033 0.000 0.216 175 G HA3 -0.107 3.873 3.960 0.033 0.000 0.216 175 G C 1.331 176.301 174.900 0.115 0.000 1.162 175 G CA 1.349 46.551 45.100 0.171 0.000 0.777 175 G HN 0.589 nan 8.290 nan 0.000 0.539 176 F N 2.330 122.296 119.950 0.026 0.000 2.075 176 F HA -0.072 4.470 4.527 0.025 0.000 0.297 176 F C 2.889 178.642 175.800 -0.077 0.000 1.113 176 F CA 1.983 59.947 58.000 -0.060 0.000 1.218 176 F CB -0.400 38.511 39.000 -0.149 0.000 0.984 176 F HN 0.147 nan 8.300 nan 0.000 0.472 177 S N -0.263 115.332 115.700 -0.176 0.000 2.382 177 S HA -0.194 4.296 4.470 0.033 0.000 0.228 177 S C 1.936 176.382 174.600 -0.256 0.000 1.027 177 S CA 1.717 59.721 58.200 -0.327 0.000 0.991 177 S CB -0.772 62.136 63.200 -0.487 0.000 0.823 177 S HN 0.509 nan 8.310 nan 0.000 0.469 178 T N 1.596 116.055 114.554 -0.159 0.000 2.674 178 T HA -0.055 4.315 4.350 0.033 0.000 0.265 178 T C 2.102 176.739 174.700 -0.105 0.000 1.039 178 T CA 1.450 63.520 62.100 -0.049 0.000 1.150 178 T CB -0.896 68.066 68.868 0.157 0.000 0.864 178 T HN 0.550 nan 8.240 nan 0.000 0.427 179 G N -0.427 108.289 108.800 -0.140 0.000 2.404 179 G HA2 -0.207 3.773 3.960 0.033 0.000 0.215 179 G HA3 -0.207 3.773 3.960 0.033 0.000 0.215 179 G C 1.411 176.149 174.900 -0.269 0.000 1.174 179 G CA 0.591 45.585 45.100 -0.177 0.000 0.780 179 G HN 0.502 nan 8.290 nan 0.000 0.537 180 Y N 1.797 121.754 120.300 -0.571 0.000 2.145 180 Y HA -0.032 4.536 4.550 0.029 0.000 0.286 180 Y C 2.846 178.536 175.900 -0.350 0.000 1.145 180 Y CA 1.786 59.543 58.100 -0.572 0.000 1.148 180 Y CB -0.483 37.326 38.460 -1.086 0.000 0.981 180 Y HN 0.139 nan 8.280 nan 0.000 0.507 181 G N -1.000 107.703 108.800 -0.162 0.000 2.422 181 G HA2 -0.314 3.666 3.960 0.033 0.000 0.218 181 G HA3 -0.314 3.666 3.960 0.033 0.000 0.218 181 G C 1.851 176.516 174.900 -0.391 0.000 1.146 181 G CA 1.294 46.100 45.100 -0.490 0.000 0.769 181 G HN 0.534 nan 8.290 nan 0.000 0.547 182 S N 1.199 116.755 115.700 -0.241 0.000 2.383 182 S HA 0.037 4.527 4.470 0.033 0.000 0.229 182 S C 2.526 177.134 174.600 0.012 0.000 1.030 182 S CA 1.763 59.919 58.200 -0.073 0.000 1.002 182 S CB -0.427 62.795 63.200 0.037 0.000 0.829 182 S HN 0.606 nan 8.310 nan 0.000 0.467 183 A N 1.040 123.728 122.820 -0.220 0.000 1.855 183 A HA 0.251 4.591 4.320 0.033 0.000 0.213 183 A C 2.420 179.848 177.584 -0.259 0.000 1.195 183 A CA 1.344 53.235 52.037 -0.243 0.000 0.610 183 A CB -0.878 17.818 19.000 -0.507 0.000 0.837 183 A HN 0.475 nan 8.150 nan 0.000 0.444 184 V N -0.287 119.400 119.914 -0.379 0.000 2.649 184 V HA -0.064 4.075 4.120 0.033 0.000 0.248 184 V C 2.362 178.312 176.094 -0.239 0.000 1.054 184 V CA 2.149 64.247 62.300 -0.336 0.000 1.073 184 V CB -0.280 31.291 31.823 -0.420 0.000 0.699 184 V HN 0.641 nan 8.190 nan 0.000 0.463 185 K N -0.611 119.621 120.400 -0.279 0.000 2.240 185 K HA 0.052 4.392 4.320 0.033 0.000 0.202 185 K C 1.922 178.418 176.600 -0.173 0.000 1.053 185 K CA 0.717 56.852 56.287 -0.254 0.000 0.973 185 K CB 0.522 32.744 32.500 -0.463 0.000 0.924 185 K HN 0.214 nan 8.250 nan 0.000 0.477 186 V N 1.138 120.956 119.914 -0.160 0.000 2.283 186 V HA -0.030 4.110 4.120 0.033 0.000 0.239 186 V C 2.321 178.406 176.094 -0.016 0.000 1.035 186 V CA 1.861 64.115 62.300 -0.076 0.000 1.018 186 V CB -0.312 31.474 31.823 -0.061 0.000 0.658 186 V HN 0.418 nan 8.190 nan 0.000 0.459 187 A N -1.001 121.831 122.820 0.019 0.000 1.969 187 A HA -0.126 4.213 4.320 0.033 0.000 0.218 187 A C 1.217 178.770 177.584 -0.051 0.000 1.169 187 A CA 1.127 53.189 52.037 0.041 0.000 0.635 187 A CB -0.408 18.644 19.000 0.086 0.000 0.810 187 A HN 0.622 nan 8.150 nan 0.000 0.445 188 K N -0.842 119.471 120.400 -0.145 0.000 3.393 188 K HA -0.110 4.230 4.320 0.033 0.000 0.272 188 K C -0.494 175.871 176.600 -0.391 0.000 1.004 188 K CA 0.301 56.482 56.287 -0.177 0.000 0.764 188 K CB -2.170 30.299 32.500 -0.051 0.000 1.373 188 K HN 0.253 nan 8.250 nan 0.000 0.458 189 V N 1.533 121.057 119.914 -0.650 0.000 2.720 189 V HA -0.051 4.089 4.120 0.033 0.000 0.307 189 V C 1.346 177.190 176.094 -0.416 0.000 1.071 189 V CA 0.912 62.608 62.300 -1.006 0.000 1.199 189 V CB 0.854 32.310 31.823 -0.611 0.000 0.900 189 V HN 0.550 nan 8.190 nan 0.000 0.494 190 T N 2.600 117.036 114.554 -0.196 0.000 2.943 190 T HA 0.460 4.830 4.350 0.033 0.000 0.284 190 T C -0.315 174.407 174.700 0.037 0.000 1.015 190 T CA -0.774 61.336 62.100 0.017 0.000 1.042 190 T CB 1.362 70.323 68.868 0.154 0.000 1.055 190 T HN 0.660 nan 8.240 nan 0.000 0.500 191 Q N 0.084 119.899 119.800 0.025 0.000 2.330 191 Q HA 0.378 4.738 4.340 0.033 0.000 0.279 191 Q C 1.385 177.414 176.000 0.048 0.000 1.024 191 Q CA 1.324 57.143 55.803 0.027 0.000 0.900 191 Q CB -0.242 28.507 28.738 0.018 0.000 1.221 191 Q HN 1.282 nan 8.270 nan 0.000 0.396 192 G N 2.237 111.066 108.800 0.048 0.000 2.176 192 G HA2 -0.308 3.672 3.960 0.033 0.000 0.253 192 G HA3 -0.308 3.672 3.960 0.033 0.000 0.253 192 G C 0.084 175.029 174.900 0.076 0.000 0.979 192 G CA 0.351 45.481 45.100 0.051 0.000 0.641 192 G HN 0.898 nan 8.290 nan 0.000 0.530 193 S N -0.610 115.163 115.700 0.122 0.000 2.645 193 S HA 0.698 5.188 4.470 0.033 0.000 0.266 193 S C 0.096 174.795 174.600 0.166 0.000 1.258 193 S CA 0.492 58.804 58.200 0.188 0.000 0.990 193 S CB 1.832 65.269 63.200 0.396 0.000 0.967 193 S HN 0.551 nan 8.310 nan 0.000 0.556 194 T N 1.140 115.798 114.554 0.174 0.000 2.779 194 T HA 0.546 4.916 4.350 0.033 0.000 0.280 194 T C -0.585 174.240 174.700 0.208 0.000 0.987 194 T CA -0.432 61.753 62.100 0.141 0.000 0.966 194 T CB 0.149 69.067 68.868 0.084 0.000 0.933 194 T HN 0.762 nan 8.240 nan 0.000 0.442 195 C N 2.764 122.189 119.300 0.207 0.000 2.493 195 C HA 0.940 5.420 4.460 0.033 0.000 0.326 195 C C 0.366 175.475 174.990 0.197 0.000 1.200 195 C CA -0.819 58.373 59.018 0.289 0.000 1.739 195 C CB 0.848 28.782 27.740 0.324 0.000 2.300 195 C HN 1.004 nan 8.230 nan 0.000 0.500 196 A N 1.873 124.842 122.820 0.248 0.000 2.343 196 A HA 0.783 5.123 4.320 0.033 0.000 0.308 196 A C -1.133 176.632 177.584 0.302 0.000 1.092 196 A CA -0.285 51.845 52.037 0.155 0.000 0.751 196 A CB 0.872 19.937 19.000 0.108 0.000 1.203 196 A HN 0.727 nan 8.150 nan 0.000 0.452 197 V N 2.909 122.908 119.914 0.141 0.000 2.350 197 V HA 0.381 4.521 4.120 0.033 0.000 0.285 197 V C -1.170 174.989 176.094 0.109 0.000 1.014 197 V CA -0.249 62.184 62.300 0.221 0.000 0.831 197 V CB 0.676 32.550 31.823 0.085 0.000 1.000 197 V HN 0.705 nan 8.190 nan 0.000 0.433 198 F N 3.147 123.189 119.950 0.152 0.000 2.390 198 F HA 0.709 5.255 4.527 0.032 0.000 0.361 198 F C 0.948 176.822 175.800 0.124 0.000 1.124 198 F CA -0.073 58.002 58.000 0.125 0.000 1.149 198 F CB 1.315 40.384 39.000 0.115 0.000 1.160 198 F HN 0.759 nan 8.300 nan 0.000 0.501 199 G N 4.096 113.034 108.800 0.230 0.000 3.434 199 G HA2 -0.116 3.864 3.960 0.033 0.000 0.686 199 G HA3 -0.116 3.864 3.960 0.033 0.000 0.686 199 G C -0.801 174.184 174.900 0.141 0.000 1.099 199 G CA -1.092 44.118 45.100 0.184 0.000 0.931 199 G HN 0.680 nan 8.290 nan 0.000 0.520 200 L N 2.672 123.973 121.223 0.130 0.000 3.154 200 L HA 0.445 4.805 4.340 0.033 0.000 0.266 200 L C 1.597 178.524 176.870 0.096 0.000 1.300 200 L CA 0.038 54.948 54.840 0.116 0.000 1.028 200 L CB 0.214 42.367 42.059 0.157 0.000 1.412 200 L HN 0.764 nan 8.230 nan 0.000 0.564 201 G N -0.480 108.372 108.800 0.087 0.000 2.508 201 G HA2 0.318 4.298 3.960 0.033 0.000 0.278 201 G HA3 0.318 4.298 3.960 0.033 0.000 0.278 201 G C 1.065 176.006 174.900 0.069 0.000 1.389 201 G CA 0.231 45.374 45.100 0.070 0.000 1.050 201 G HN 0.249 nan 8.290 nan 0.000 0.522 202 G N -1.386 107.452 108.800 0.062 0.000 2.442 202 G HA2 -0.149 3.831 3.960 0.033 0.000 0.219 202 G HA3 -0.149 3.831 3.960 0.033 0.000 0.219 202 G C 1.613 176.556 174.900 0.072 0.000 1.141 202 G CA 1.503 46.645 45.100 0.070 0.000 0.763 202 G HN 0.414 nan 8.290 nan 0.000 0.554 203 V N 1.345 121.299 119.914 0.066 0.000 2.323 203 V HA 0.006 4.146 4.120 0.033 0.000 0.244 203 V C 3.133 179.242 176.094 0.025 0.000 1.041 203 V CA 1.830 64.162 62.300 0.052 0.000 1.025 203 V CB -1.072 30.796 31.823 0.075 0.000 0.656 203 V HN 0.417 nan 8.190 nan 0.000 0.451 204 G N 0.040 108.869 108.800 0.048 0.000 2.422 204 G HA2 -0.199 3.781 3.960 0.033 0.000 0.218 204 G HA3 -0.199 3.781 3.960 0.033 0.000 0.218 204 G C 1.602 176.507 174.900 0.009 0.000 1.146 204 G CA 0.878 45.999 45.100 0.035 0.000 0.769 204 G HN 0.457 nan 8.290 nan 0.000 0.547 205 L N 0.793 122.040 121.223 0.040 0.000 2.083 205 L HA -0.099 4.261 4.340 0.033 0.000 0.209 205 L C 3.148 180.044 176.870 0.043 0.000 1.083 205 L CA 1.265 56.135 54.840 0.050 0.000 0.752 205 L CB -0.342 41.764 42.059 0.079 0.000 0.899 205 L HN 0.172 nan 8.230 nan 0.000 0.433 206 S N -0.671 115.047 115.700 0.030 0.000 2.402 206 S HA -0.114 4.376 4.470 0.033 0.000 0.229 206 S C 2.058 176.591 174.600 -0.111 0.000 1.021 206 S CA 0.930 59.126 58.200 -0.008 0.000 0.974 206 S CB -0.132 63.017 63.200 -0.086 0.000 0.800 206 S HN 0.155 nan 8.310 nan 0.000 0.484 207 V N 2.298 122.106 119.914 -0.176 0.000 2.287 207 V HA -0.199 3.941 4.120 0.033 0.000 0.248 207 V C 2.066 177.971 176.094 -0.316 0.000 1.053 207 V CA 1.627 63.711 62.300 -0.360 0.000 1.027 207 V CB -0.673 30.864 31.823 -0.477 0.000 0.646 207 V HN 0.458 nan 8.190 nan 0.000 0.447 208 I N -0.826 119.646 120.570 -0.163 0.000 2.179 208 I HA -0.327 3.863 4.170 0.033 0.000 0.242 208 I C 2.556 178.647 176.117 -0.043 0.000 1.088 208 I CA 1.871 63.114 61.300 -0.095 0.000 1.357 208 I CB -0.339 37.646 38.000 -0.025 0.000 1.051 208 I HN 0.278 nan 8.210 nan 0.000 0.409 209 M N 0.283 119.904 119.600 0.035 0.000 2.082 209 M HA -0.202 4.298 4.480 0.033 0.000 0.258 209 M C 2.384 178.748 176.300 0.107 0.000 1.069 209 M CA 2.302 57.696 55.300 0.157 0.000 1.102 209 M CB -1.002 31.790 32.600 0.320 0.000 1.336 209 M HN 0.403 nan 8.290 nan 0.000 0.404 210 G N -0.757 107.988 108.800 -0.092 0.000 2.402 210 G HA2 -0.192 3.787 3.960 0.033 0.000 0.216 210 G HA3 -0.192 3.787 3.960 0.033 0.000 0.216 210 G C 1.492 176.186 174.900 -0.343 0.000 1.162 210 G CA 0.998 45.789 45.100 -0.516 0.000 0.777 210 G HN 0.484 nan 8.290 nan 0.000 0.539 211 C N 0.050 119.192 119.300 -0.263 0.000 2.429 211 C HA 0.048 4.528 4.460 0.033 0.000 0.277 211 C C 2.724 177.659 174.990 -0.092 0.000 1.262 211 C CA 1.191 60.102 59.018 -0.180 0.000 1.733 211 C CB -0.589 27.071 27.740 -0.134 0.000 2.010 211 C HN 0.570 nan 8.230 nan 0.000 0.483 212 K N 1.194 121.565 120.400 -0.047 0.000 2.057 212 K HA -0.103 4.236 4.320 0.033 0.000 0.206 212 K C 2.123 178.731 176.600 0.013 0.000 1.050 212 K CA 1.504 57.792 56.287 0.002 0.000 0.935 212 K CB -0.301 32.220 32.500 0.035 0.000 0.715 212 K HN 0.388 nan 8.250 nan 0.000 0.439 213 A N 0.932 123.765 122.820 0.020 0.000 1.940 213 A HA -0.094 4.246 4.320 0.033 0.000 0.219 213 A C 2.192 179.769 177.584 -0.011 0.000 1.176 213 A CA 1.825 53.892 52.037 0.050 0.000 0.631 213 A CB -0.654 18.418 19.000 0.120 0.000 0.814 213 A HN 0.473 nan 8.150 nan 0.000 0.446 214 A N -2.001 120.769 122.820 -0.083 0.000 2.206 214 A HA 0.402 4.742 4.320 0.033 0.000 0.211 214 A C 1.759 179.316 177.584 -0.046 0.000 1.158 214 A CA 1.241 53.224 52.037 -0.090 0.000 0.761 214 A CB -0.843 18.054 19.000 -0.172 0.000 0.801 214 A HN 1.913 nan 8.150 nan 0.000 0.473 215 G N -1.918 106.869 108.800 -0.021 0.000 2.131 215 G HA2 0.127 4.107 3.960 0.033 0.000 0.223 215 G HA3 0.127 4.107 3.960 0.033 0.000 0.223 215 G C 0.411 175.318 174.900 0.011 0.000 0.990 215 G CA 0.182 45.283 45.100 0.002 0.000 0.671 215 G HN 1.599 nan 8.290 nan 0.000 0.521 216 A N -0.060 122.765 122.820 0.007 0.000 2.565 216 A HA 0.664 5.004 4.320 0.033 0.000 0.237 216 A C 1.724 179.332 177.584 0.039 0.000 1.053 216 A CA 1.199 53.260 52.037 0.039 0.000 0.755 216 A CB 0.360 19.388 19.000 0.046 0.000 0.980 216 A HN 1.838 nan 8.150 nan 0.000 0.506 217 A N 3.144 125.994 122.820 0.050 0.000 1.970 217 A HA 0.146 4.486 4.320 0.033 0.000 0.216 217 A C 1.215 178.820 177.584 0.035 0.000 1.170 217 A CA 0.912 52.972 52.037 0.039 0.000 0.645 217 A CB 0.052 19.076 19.000 0.039 0.000 0.816 217 A HN 0.785 nan 8.150 nan 0.000 0.447 218 R N -1.088 119.439 120.500 0.046 0.000 2.628 218 R HA 0.682 5.042 4.340 0.033 0.000 0.288 218 R C -1.785 174.542 176.300 0.045 0.000 0.980 218 R CA -0.322 55.799 56.100 0.035 0.000 0.891 218 R CB 1.853 32.171 30.300 0.031 0.000 1.188 218 R HN 0.218 nan 8.270 nan 0.000 0.450 219 I N 4.601 125.184 120.570 0.023 0.000 2.503 219 I HA 0.339 4.529 4.170 0.033 0.000 0.282 219 I C -0.591 175.517 176.117 -0.014 0.000 1.059 219 I CA -0.431 60.882 61.300 0.022 0.000 1.081 219 I CB 1.723 39.730 38.000 0.011 0.000 1.210 219 I HN 0.435 nan 8.210 nan 0.000 0.450 220 I N 5.381 125.937 120.570 -0.023 0.000 2.297 220 I HA 0.381 4.571 4.170 0.033 0.000 0.291 220 I C 0.955 176.998 176.117 -0.123 0.000 1.033 220 I CA -0.263 60.985 61.300 -0.087 0.000 1.253 220 I CB 1.240 39.184 38.000 -0.094 0.000 1.396 220 I HN 0.587 nan 8.210 nan 0.000 0.476 221 G N 5.665 114.370 108.800 -0.158 0.000 2.395 221 G HA2 0.529 4.509 3.960 0.033 0.000 0.283 221 G HA3 0.529 4.509 3.960 0.033 0.000 0.283 221 G C -0.613 174.152 174.900 -0.226 0.000 1.178 221 G CA -0.239 44.769 45.100 -0.153 0.000 0.837 221 G HN 0.370 nan 8.290 nan 0.000 0.518 222 V N 2.967 122.770 119.914 -0.185 0.000 2.483 222 V HA 0.534 4.674 4.120 0.033 0.000 0.297 222 V C -0.871 175.259 176.094 0.061 0.000 1.027 222 V CA -0.725 61.461 62.300 -0.189 0.000 0.855 222 V CB 1.686 33.123 31.823 -0.642 0.000 0.995 222 V HN 0.813 nan 8.190 nan 0.000 0.424 223 D N 2.615 123.176 120.400 0.268 0.000 2.717 223 D HA 0.353 5.013 4.640 0.033 0.000 0.223 223 D C 0.596 177.029 176.300 0.222 0.000 1.240 223 D CA -0.490 53.665 54.000 0.259 0.000 0.801 223 D CB 2.570 43.535 40.800 0.276 0.000 1.556 223 D HN 0.496 nan 8.370 nan 0.000 0.462 224 I N -0.244 120.402 120.570 0.127 0.000 3.291 224 I HA 0.177 4.367 4.170 0.033 0.000 0.279 224 I C 0.522 176.627 176.117 -0.020 0.000 1.294 224 I CA 0.164 61.511 61.300 0.078 0.000 1.428 224 I CB -0.087 37.960 38.000 0.080 0.000 1.070 224 I HN -0.037 nan 8.210 nan 0.000 0.478 225 N N 2.893 121.545 118.700 -0.081 0.000 2.546 225 N HA 0.112 4.871 4.740 0.033 0.000 0.238 225 N C 0.862 176.090 175.510 -0.470 0.000 0.984 225 N CA -0.464 52.479 53.050 -0.178 0.000 0.935 225 N CB 1.075 39.506 38.487 -0.093 0.000 1.122 225 N HN 0.396 nan 8.380 nan 0.000 0.510 226 K N 1.673 121.704 120.400 -0.615 0.000 2.362 226 K HA -0.047 4.293 4.320 0.033 0.000 0.200 226 K C -0.023 176.148 176.600 -0.715 0.000 1.046 226 K CA 0.897 56.476 56.287 -1.181 0.000 0.952 226 K CB 0.261 32.400 32.500 -0.602 0.000 0.753 226 K HN 0.219 nan 8.250 nan 0.000 0.466 227 D N 1.605 121.795 120.400 -0.349 0.000 2.309 227 D HA -0.092 4.568 4.640 0.033 0.000 0.212 227 D C 1.255 177.489 176.300 -0.110 0.000 0.968 227 D CA 0.832 54.732 54.000 -0.166 0.000 0.882 227 D CB 0.128 40.873 40.800 -0.091 0.000 0.918 227 D HN 0.233 nan 8.370 nan 0.000 0.503 228 K N -0.061 120.245 120.400 -0.157 0.000 2.418 228 K HA 0.015 4.355 4.320 0.033 0.000 0.195 228 K C 1.547 178.263 176.600 0.194 0.000 1.035 228 K CA 0.075 56.372 56.287 0.017 0.000 1.003 228 K CB -0.097 32.433 32.500 0.049 0.000 0.793 228 K HN 0.182 nan 8.250 nan 0.000 0.494 229 F N 1.341 121.305 119.950 0.024 0.000 2.206 229 F HA 0.004 4.550 4.527 0.032 0.000 0.298 229 F C 2.427 178.239 175.800 0.021 0.000 1.090 229 F CA 0.191 58.204 58.000 0.021 0.000 1.323 229 F CB -1.262 37.749 39.000 0.020 0.000 1.028 229 F HN -0.033 nan 8.300 nan 0.000 0.492 230 A N 0.064 123.009 122.820 0.208 0.000 1.877 230 A HA -0.238 4.102 4.320 0.033 0.000 0.216 230 A C 2.248 179.890 177.584 0.097 0.000 1.186 230 A CA 2.053 54.164 52.037 0.123 0.000 0.620 230 A CB -0.648 18.401 19.000 0.083 0.000 0.822 230 A HN 0.210 nan 8.150 nan 0.000 0.443 231 K N 0.241 120.698 120.400 0.094 0.000 2.097 231 K HA 0.070 4.409 4.320 0.033 0.000 0.205 231 K C 1.954 178.604 176.600 0.083 0.000 1.050 231 K CA 1.567 57.901 56.287 0.079 0.000 0.938 231 K CB -0.625 31.919 32.500 0.073 0.000 0.718 231 K HN 0.312 nan 8.250 nan 0.000 0.442 232 A N 1.007 123.890 122.820 0.104 0.000 1.908 232 A HA -0.207 4.133 4.320 0.033 0.000 0.218 232 A C 1.980 179.595 177.584 0.053 0.000 1.181 232 A CA 1.962 54.049 52.037 0.083 0.000 0.627 232 A CB -0.469 18.591 19.000 0.100 0.000 0.818 232 A HN 0.383 nan 8.150 nan 0.000 0.445 233 K N -0.493 119.939 120.400 0.054 0.000 2.097 233 K HA -0.137 4.203 4.320 0.033 0.000 0.205 233 K C 1.952 178.575 176.600 0.039 0.000 1.050 233 K CA 1.470 57.777 56.287 0.033 0.000 0.938 233 K CB -0.184 32.335 32.500 0.032 0.000 0.718 233 K HN 0.619 nan 8.250 nan 0.000 0.442 234 E N 0.427 120.657 120.200 0.049 0.000 2.118 234 E HA -0.173 4.197 4.350 0.033 0.000 0.195 234 E C 1.760 178.391 176.600 0.052 0.000 0.992 234 E CA 1.642 58.071 56.400 0.047 0.000 0.804 234 E CB 0.001 29.731 29.700 0.049 0.000 0.741 234 E HN 0.247 nan 8.360 nan 0.000 0.458 235 V N -3.978 115.972 119.914 0.059 0.000 3.649 235 V HA 0.428 4.568 4.120 0.033 0.000 0.275 235 V C 1.137 177.268 176.094 0.061 0.000 1.281 235 V CA 0.642 62.984 62.300 0.071 0.000 1.143 235 V CB 0.485 32.361 31.823 0.088 0.000 0.892 235 V HN 0.281 nan 8.190 nan 0.000 0.441 236 G N -0.609 108.217 108.800 0.042 0.000 2.613 236 G HA2 0.128 4.108 3.960 0.033 0.000 0.199 236 G HA3 0.128 4.108 3.960 0.033 0.000 0.199 236 G C 0.386 175.295 174.900 0.014 0.000 0.991 236 G CA -0.032 45.087 45.100 0.031 0.000 0.756 236 G HN 1.303 nan 8.290 nan 0.000 0.515 237 A N 1.136 123.960 122.820 0.007 0.000 2.520 237 A HA 0.554 4.894 4.320 0.033 0.000 0.245 237 A C 1.641 179.213 177.584 -0.019 0.000 1.072 237 A CA 1.593 53.621 52.037 -0.015 0.000 0.761 237 A CB 0.262 19.241 19.000 -0.034 0.000 1.004 237 A HN 1.259 nan 8.150 nan 0.000 0.499 238 T N -0.183 114.356 114.554 -0.024 0.000 3.051 238 T HA 0.255 4.625 4.350 0.033 0.000 0.255 238 T C 0.373 175.049 174.700 -0.041 0.000 1.085 238 T CA 0.934 63.022 62.100 -0.021 0.000 1.109 238 T CB -0.127 68.736 68.868 -0.009 0.000 0.921 238 T HN 0.748 nan 8.240 nan 0.000 0.488 239 E N -1.050 119.105 120.200 -0.076 0.000 2.390 239 E HA 0.566 4.936 4.350 0.033 0.000 0.280 239 E C -1.789 174.682 176.600 -0.215 0.000 0.992 239 E CA -1.020 55.310 56.400 -0.116 0.000 0.790 239 E CB 2.106 31.753 29.700 -0.089 0.000 1.248 239 E HN 0.126 nan 8.360 nan 0.000 0.447 240 C N 1.396 120.485 119.300 -0.352 0.000 2.626 240 C HA 0.757 5.237 4.460 0.033 0.000 0.310 240 C C -0.708 173.903 174.990 -0.632 0.000 1.191 240 C CA -0.669 57.926 59.018 -0.705 0.000 1.517 240 C CB 1.161 28.045 27.740 -1.426 0.000 2.102 240 C HN 0.536 nan 8.230 nan 0.000 0.479 241 V N 1.126 120.752 119.914 -0.480 0.000 2.789 241 V HA 0.700 4.840 4.120 0.033 0.000 0.311 241 V C -0.909 175.283 176.094 0.163 0.000 1.073 241 V CA -0.435 61.817 62.300 -0.080 0.000 0.921 241 V CB 1.951 33.766 31.823 -0.014 0.000 1.009 241 V HN 0.818 nan 8.190 nan 0.000 0.426 242 N N 4.291 123.231 118.700 0.400 0.000 2.469 242 N HA 0.534 5.293 4.740 0.033 0.000 0.253 242 N C -1.951 173.772 175.510 0.356 0.000 0.970 242 N CA -2.349 50.945 53.050 0.406 0.000 0.940 242 N CB 2.082 40.783 38.487 0.357 0.000 1.128 242 N HN 0.391 nan 8.380 nan 0.000 0.503 243 P HA -0.155 nan 4.420 nan 0.000 0.218 243 P C 0.622 178.081 177.300 0.266 0.000 1.146 243 P CA 1.418 64.669 63.100 0.251 0.000 0.820 243 P CB 0.328 32.128 31.700 0.166 0.000 0.778 244 Q N -1.068 118.846 119.800 0.189 0.000 2.364 244 Q HA -0.126 4.234 4.340 0.033 0.000 0.207 244 Q C 1.086 177.138 176.000 0.088 0.000 0.970 244 Q CA 0.843 56.719 55.803 0.121 0.000 0.888 244 Q CB -0.402 28.384 28.738 0.080 0.000 0.951 244 Q HN 0.328 nan 8.270 nan 0.000 0.469 245 D N -0.779 119.669 120.400 0.081 0.000 2.347 245 D HA -0.027 4.633 4.640 0.033 0.000 0.213 245 D C -0.458 175.675 176.300 -0.279 0.000 0.985 245 D CA 0.741 54.658 54.000 -0.138 0.000 0.879 245 D CB 0.228 40.852 40.800 -0.294 0.000 0.919 245 D HN 0.171 nan 8.370 nan 0.000 0.526 246 Y N 0.142 120.463 120.300 0.036 0.000 2.409 246 Y HA 0.280 4.850 4.550 0.033 0.000 0.339 246 Y C 1.518 177.433 175.900 0.026 0.000 1.033 246 Y CA -0.838 57.279 58.100 0.028 0.000 1.094 246 Y CB 1.687 40.163 38.460 0.028 0.000 1.210 246 Y HN -0.402 nan 8.280 nan 0.000 0.456 247 K N 1.260 121.758 120.400 0.163 0.000 2.103 247 K HA -0.022 4.317 4.320 0.033 0.000 0.204 247 K C 0.012 176.676 176.600 0.106 0.000 1.052 247 K CA 1.009 57.358 56.287 0.104 0.000 0.945 247 K CB 0.118 32.658 32.500 0.066 0.000 0.722 247 K HN 0.533 nan 8.250 nan 0.000 0.443 248 K N 1.194 121.671 120.400 0.129 0.000 2.087 248 K HA 0.205 4.544 4.320 0.033 0.000 0.255 248 K C -2.576 174.060 176.600 0.059 0.000 0.988 248 K CA -2.171 54.161 56.287 0.074 0.000 0.915 248 K CB 0.623 33.155 32.500 0.052 0.000 1.043 248 K HN -0.197 nan 8.250 nan 0.000 0.457 249 P HA -0.008 nan 4.420 nan 0.000 0.269 249 P C 0.354 177.644 177.300 -0.017 0.000 1.209 249 P CA -0.095 63.016 63.100 0.020 0.000 0.776 249 P CB 0.439 32.145 31.700 0.010 0.000 0.876 250 I N 2.095 122.663 120.570 -0.003 0.000 2.493 250 I HA -0.229 3.961 4.170 0.033 0.000 0.254 250 I C 2.158 178.261 176.117 -0.025 0.000 1.160 250 I CA 1.364 62.626 61.300 -0.063 0.000 1.445 250 I CB -0.632 37.369 38.000 0.002 0.000 1.086 250 I HN 0.368 nan 8.210 nan 0.000 0.433 251 Q N 0.430 120.245 119.800 0.025 0.000 2.124 251 Q HA -0.291 4.069 4.340 0.033 0.000 0.202 251 Q C 1.943 177.922 176.000 -0.035 0.000 0.977 251 Q CA 2.107 57.918 55.803 0.014 0.000 0.850 251 Q CB -0.884 27.844 28.738 -0.017 0.000 0.901 251 Q HN 0.717 nan 8.270 nan 0.000 0.429 252 E N 0.538 120.710 120.200 -0.047 0.000 2.072 252 E HA -0.113 4.257 4.350 0.033 0.000 0.191 252 E C 2.169 178.723 176.600 -0.077 0.000 0.985 252 E CA 1.174 57.541 56.400 -0.054 0.000 0.801 252 E CB 0.208 29.886 29.700 -0.037 0.000 0.750 252 E HN 0.238 nan 8.360 nan 0.000 0.452 253 V N 1.356 121.191 119.914 -0.132 0.000 2.287 253 V HA -0.288 3.852 4.120 0.033 0.000 0.248 253 V C 2.454 178.452 176.094 -0.161 0.000 1.053 253 V CA 1.642 63.815 62.300 -0.211 0.000 1.027 253 V CB -0.463 31.049 31.823 -0.519 0.000 0.646 253 V HN 0.339 nan 8.190 nan 0.000 0.447 254 L N -0.523 120.618 121.223 -0.136 0.000 2.093 254 L HA -0.144 4.216 4.340 0.033 0.000 0.208 254 L C 2.625 179.458 176.870 -0.061 0.000 1.085 254 L CA 1.763 56.548 54.840 -0.091 0.000 0.755 254 L CB -0.932 41.098 42.059 -0.047 0.000 0.904 254 L HN 0.347 nan 8.230 nan 0.000 0.435 255 T N -0.633 113.886 114.554 -0.058 0.000 2.746 255 T HA -0.202 4.167 4.350 0.033 0.000 0.267 255 T C 1.731 176.402 174.700 -0.049 0.000 1.039 255 T CA 1.480 63.545 62.100 -0.057 0.000 1.142 255 T CB -0.156 68.674 68.868 -0.064 0.000 0.866 255 T HN 0.397 nan 8.240 nan 0.000 0.444 256 E N 0.680 120.852 120.200 -0.048 0.000 2.077 256 E HA -0.052 4.317 4.350 0.033 0.000 0.193 256 E C 2.222 178.806 176.600 -0.027 0.000 0.989 256 E CA 1.066 57.446 56.400 -0.033 0.000 0.800 256 E CB -0.221 29.462 29.700 -0.028 0.000 0.746 256 E HN 0.463 nan 8.360 nan 0.000 0.452 257 M N 0.460 120.038 119.600 -0.037 0.000 2.229 257 M HA -0.101 4.398 4.480 0.033 0.000 0.264 257 M C 1.989 178.278 176.300 -0.019 0.000 1.063 257 M CA 1.259 56.542 55.300 -0.028 0.000 1.114 257 M CB 0.041 32.614 32.600 -0.044 0.000 1.387 257 M HN 0.038 nan 8.290 nan 0.000 0.420 258 S N -0.890 114.796 115.700 -0.022 0.000 2.597 258 S HA 0.140 4.629 4.470 0.033 0.000 0.224 258 S C 0.312 174.907 174.600 -0.009 0.000 0.955 258 S CA -0.475 57.719 58.200 -0.011 0.000 0.933 258 S CB -0.376 62.817 63.200 -0.013 0.000 0.788 258 S HN 0.489 nan 8.310 nan 0.000 0.488 259 N N 1.418 120.110 118.700 -0.013 0.000 2.727 259 N HA -0.172 4.588 4.740 0.033 0.000 0.249 259 N C 0.696 176.196 175.510 -0.017 0.000 1.048 259 N CA 1.037 54.081 53.050 -0.010 0.000 0.714 259 N CB -1.661 36.827 38.487 0.002 0.000 0.959 259 N HN 1.043 nan 8.380 nan 0.000 0.544 260 G N -2.046 106.732 108.800 -0.036 0.000 2.198 260 G HA2 0.351 4.331 3.960 0.033 0.000 0.156 260 G HA3 0.351 4.331 3.960 0.033 0.000 0.156 260 G C 0.283 175.125 174.900 -0.098 0.000 1.012 260 G CA 0.369 45.433 45.100 -0.060 0.000 0.692 260 G HN 1.432 nan 8.290 nan 0.000 0.492 261 G N -1.841 106.908 108.800 -0.086 0.000 2.465 261 G HA2 0.507 4.487 3.960 0.033 0.000 0.681 261 G HA3 0.507 4.487 3.960 0.033 0.000 0.681 261 G C -0.079 174.768 174.900 -0.088 0.000 1.340 261 G CA 0.154 45.187 45.100 -0.112 0.000 0.884 261 G HN 1.883 nan 8.290 nan 0.000 0.650 262 V N -0.983 118.886 119.914 -0.074 0.000 3.036 262 V HA 0.641 4.781 4.120 0.033 0.000 0.308 262 V C 1.092 177.130 176.094 -0.093 0.000 1.070 262 V CA 0.540 62.819 62.300 -0.034 0.000 1.056 262 V CB 1.671 33.505 31.823 0.019 0.000 1.084 262 V HN 0.720 nan 8.190 nan 0.000 0.471 263 D N 0.975 121.332 120.400 -0.072 0.000 2.123 263 D HA 0.057 4.717 4.640 0.033 0.000 0.200 263 D C -0.094 175.750 176.300 -0.761 0.000 0.976 263 D CA 2.007 55.810 54.000 -0.328 0.000 0.831 263 D CB 0.073 40.721 40.800 -0.253 0.000 0.974 263 D HN 0.570 nan 8.370 nan 0.000 0.469 264 F N -0.084 119.875 119.950 0.015 0.000 2.557 264 F HA 0.238 4.787 4.527 0.036 0.000 0.316 264 F C 0.047 175.779 175.800 -0.113 0.000 1.141 264 F CA -1.001 56.944 58.000 -0.093 0.000 0.922 264 F CB 2.040 41.034 39.000 -0.009 0.000 1.194 264 F HN -0.312 nan 8.300 nan 0.000 0.443 265 S N 1.603 117.214 115.700 -0.148 0.000 2.600 265 S HA 0.894 5.384 4.470 0.033 0.000 0.300 265 S C -1.378 172.984 174.600 -0.397 0.000 1.087 265 S CA -0.704 57.471 58.200 -0.041 0.000 0.965 265 S CB 1.923 65.174 63.200 0.085 0.000 1.089 265 S HN 0.322 nan 8.310 nan 0.000 0.496 266 F N 0.339 120.432 119.950 0.238 0.000 2.557 266 F HA 0.471 5.017 4.527 0.032 0.000 0.316 266 F C 0.092 176.022 175.800 0.216 0.000 1.141 266 F CA -0.640 57.471 58.000 0.185 0.000 0.922 266 F CB 1.939 41.024 39.000 0.143 0.000 1.194 266 F HN 0.602 nan 8.300 nan 0.000 0.443 267 E N 3.004 123.354 120.200 0.251 0.000 2.081 267 E HA 0.415 4.785 4.350 0.033 0.000 0.281 267 E C -0.775 175.951 176.600 0.210 0.000 0.986 267 E CA -0.110 56.393 56.400 0.172 0.000 0.796 267 E CB 1.528 31.256 29.700 0.046 0.000 1.085 267 E HN 0.523 nan 8.360 nan 0.000 0.398 268 V N 6.410 126.467 119.914 0.237 0.000 2.778 268 V HA 0.229 4.368 4.120 0.033 0.000 0.356 268 V C 0.779 176.978 176.094 0.175 0.000 1.283 268 V CA -0.078 62.337 62.300 0.192 0.000 1.247 268 V CB -0.430 31.498 31.823 0.176 0.000 1.408 268 V HN 0.603 nan 8.190 nan 0.000 0.620 269 I N 0.408 121.080 120.570 0.170 0.000 3.746 269 I HA 0.587 4.777 4.170 0.033 0.000 0.262 269 I C 1.581 177.795 176.117 0.163 0.000 1.153 269 I CA 0.733 62.132 61.300 0.164 0.000 1.395 269 I CB 0.592 38.691 38.000 0.166 0.000 1.589 269 I HN 0.422 nan 8.210 nan 0.000 0.441 270 G N 2.402 111.277 108.800 0.125 0.000 2.245 270 G HA2 -0.116 3.864 3.960 0.033 0.000 0.130 270 G HA3 -0.116 3.864 3.960 0.033 0.000 0.130 270 G C -0.238 174.690 174.900 0.046 0.000 1.040 270 G CA -0.665 44.489 45.100 0.090 0.000 0.713 270 G HN 0.215 nan 8.290 nan 0.000 0.488 271 R N -0.579 119.950 120.500 0.048 0.000 2.670 271 R HA 0.636 4.996 4.340 0.033 0.000 0.289 271 R C 1.507 177.820 176.300 0.022 0.000 0.965 271 R CA -0.986 55.134 56.100 0.033 0.000 0.899 271 R CB 1.384 31.713 30.300 0.049 0.000 1.173 271 R HN 0.082 nan 8.270 nan 0.000 0.456 272 L N 1.422 122.654 121.223 0.016 0.000 2.046 272 L HA -0.230 4.130 4.340 0.033 0.000 0.208 272 L C 1.741 178.627 176.870 0.026 0.000 1.077 272 L CA 1.512 56.365 54.840 0.022 0.000 0.747 272 L CB -0.429 41.639 42.059 0.016 0.000 0.896 272 L HN 0.752 nan 8.230 nan 0.000 0.432 273 D N -0.729 119.681 120.400 0.017 0.000 2.117 273 D HA -0.193 4.467 4.640 0.033 0.000 0.198 273 D C 1.931 178.217 176.300 -0.023 0.000 0.982 273 D CA 1.923 55.927 54.000 0.007 0.000 0.828 273 D CB -0.925 39.884 40.800 0.016 0.000 0.967 273 D HN 0.354 nan 8.370 nan 0.000 0.464 274 T N -1.923 112.616 114.554 -0.026 0.000 2.951 274 T HA -0.011 4.359 4.350 0.033 0.000 0.268 274 T C 2.162 176.737 174.700 -0.207 0.000 1.073 274 T CA 0.759 62.786 62.100 -0.121 0.000 1.134 274 T CB -0.453 68.399 68.868 -0.028 0.000 0.884 274 T HN 0.084 nan 8.240 nan 0.000 0.479 275 M N 0.872 120.440 119.600 -0.053 0.000 2.117 275 M HA -0.041 4.459 4.480 0.033 0.000 0.262 275 M C 2.418 178.748 176.300 0.050 0.000 1.065 275 M CA 1.308 56.639 55.300 0.052 0.000 1.114 275 M CB -0.512 32.183 32.600 0.158 0.000 1.361 275 M HN 0.149 nan 8.290 nan 0.000 0.408 276 V N -0.531 119.384 119.914 0.002 0.000 2.453 276 V HA -0.195 3.945 4.120 0.033 0.000 0.247 276 V C 2.277 178.245 176.094 -0.211 0.000 1.048 276 V CA 2.006 64.242 62.300 -0.106 0.000 1.049 276 V CB -0.937 30.856 31.823 -0.050 0.000 0.672 276 V HN 0.477 nan 8.190 nan 0.000 0.457 277 T N 0.551 114.986 114.554 -0.199 0.000 2.746 277 T HA -0.155 4.215 4.350 0.033 0.000 0.267 277 T C 2.078 176.576 174.700 -0.336 0.000 1.039 277 T CA 1.689 63.662 62.100 -0.213 0.000 1.142 277 T CB -0.376 68.397 68.868 -0.157 0.000 0.866 277 T HN 0.561 nan 8.240 nan 0.000 0.444 278 A N 1.159 123.625 122.820 -0.590 0.000 1.902 278 A HA -0.008 4.332 4.320 0.033 0.000 0.217 278 A C 2.229 179.626 177.584 -0.312 0.000 1.181 278 A CA 1.289 52.959 52.037 -0.611 0.000 0.623 278 A CB -0.801 17.797 19.000 -0.671 0.000 0.818 278 A HN 0.417 nan 8.150 nan 0.000 0.443 279 L N -0.176 120.816 121.223 -0.385 0.000 1.989 279 L HA -0.128 4.232 4.340 0.033 0.000 0.211 279 L C 2.586 179.221 176.870 -0.393 0.000 1.071 279 L CA 2.683 57.194 54.840 -0.547 0.000 0.749 279 L CB -0.838 40.578 42.059 -1.071 0.000 0.890 279 L HN 0.328 nan 8.230 nan 0.000 0.431 280 S N -1.292 114.214 115.700 -0.323 0.000 2.383 280 S HA -0.228 4.262 4.470 0.033 0.000 0.229 280 S C 2.281 176.779 174.600 -0.170 0.000 1.030 280 S CA 1.353 59.413 58.200 -0.233 0.000 1.002 280 S CB -0.839 62.254 63.200 -0.178 0.000 0.829 280 S HN 0.798 nan 8.310 nan 0.000 0.467 281 C N 1.331 120.559 119.300 -0.121 0.000 2.500 281 C HA 0.391 4.871 4.460 0.033 0.000 0.273 281 C C 1.310 176.249 174.990 -0.085 0.000 1.428 281 C CA -1.445 57.540 59.018 -0.056 0.000 1.766 281 C CB -2.373 25.409 27.740 0.070 0.000 1.817 281 C HN 0.551 nan 8.230 nan 0.000 0.543 282 C N 2.169 121.384 119.300 -0.142 0.000 2.534 282 C HA 0.341 4.821 4.460 0.033 0.000 0.385 282 C C 0.627 175.470 174.990 -0.245 0.000 1.264 282 C CA -0.216 58.692 59.018 -0.184 0.000 2.342 282 C CB 0.112 27.718 27.740 -0.222 0.000 2.564 282 C HN 0.616 nan 8.230 nan 0.000 0.603 283 Q N 2.005 121.613 119.800 -0.320 0.000 2.286 283 Q HA -0.033 4.327 4.340 0.033 0.000 0.290 283 Q C 1.293 177.022 176.000 -0.452 0.000 1.049 283 Q CA 0.638 56.171 55.803 -0.450 0.000 0.923 283 Q CB 0.549 28.829 28.738 -0.763 0.000 1.183 283 Q HN 0.955 nan 8.270 nan 0.000 0.383 284 E N 3.018 123.009 120.200 -0.349 0.000 2.268 284 E HA -0.147 4.223 4.350 0.033 0.000 0.195 284 E C 0.947 177.402 176.600 -0.241 0.000 0.995 284 E CA 1.172 57.416 56.400 -0.259 0.000 0.836 284 E CB 0.032 29.618 29.700 -0.190 0.000 0.763 284 E HN 0.569 nan 8.360 nan 0.000 0.491 285 A N 0.626 123.259 122.820 -0.311 0.000 1.973 285 A HA 0.052 4.392 4.320 0.033 0.000 0.210 285 A C 1.256 178.782 177.584 -0.096 0.000 1.200 285 A CA 0.709 52.642 52.037 -0.173 0.000 0.707 285 A CB -0.202 18.743 19.000 -0.092 0.000 0.862 285 A HN 0.536 nan 8.150 nan 0.000 0.461 286 Y N -2.949 117.286 120.300 -0.108 0.000 2.666 286 Y HA 0.528 5.098 4.550 0.033 0.000 0.260 286 Y C 0.695 176.480 175.900 -0.192 0.000 1.089 286 Y CA -1.136 56.889 58.100 -0.125 0.000 1.246 286 Y CB -0.810 37.583 38.460 -0.111 0.000 1.353 286 Y HN 0.108 nan 8.280 nan 0.000 0.558 287 G N 1.315 109.949 108.800 -0.277 0.000 2.594 287 G HA2 0.458 4.438 3.960 0.033 0.000 0.243 287 G HA3 0.458 4.438 3.960 0.033 0.000 0.243 287 G C -1.028 173.742 174.900 -0.216 0.000 1.229 287 G CA -0.137 44.797 45.100 -0.277 0.000 0.843 287 G HN 0.114 nan 8.290 nan 0.000 0.578 288 V N 0.241 119.998 119.914 -0.262 0.000 2.588 288 V HA 0.609 4.749 4.120 0.033 0.000 0.304 288 V C -0.061 175.951 176.094 -0.136 0.000 1.042 288 V CA -0.729 61.494 62.300 -0.128 0.000 0.877 288 V CB 1.873 33.696 31.823 -0.001 0.000 0.996 288 V HN 0.808 nan 8.190 nan 0.000 0.425 289 S N 3.355 119.006 115.700 -0.082 0.000 2.502 289 S HA 0.783 5.273 4.470 0.033 0.000 0.304 289 S C -1.016 173.618 174.600 0.056 0.000 1.097 289 S CA -0.439 57.711 58.200 -0.083 0.000 1.045 289 S CB 1.599 64.729 63.200 -0.117 0.000 1.019 289 S HN 0.486 nan 8.310 nan 0.000 0.481 290 V N 6.331 126.184 119.914 -0.101 0.000 2.384 290 V HA 0.487 4.627 4.120 0.033 0.000 0.287 290 V C -0.186 175.956 176.094 0.080 0.000 1.020 290 V CA -0.683 61.614 62.300 -0.005 0.000 0.850 290 V CB 1.398 33.205 31.823 -0.027 0.000 0.987 290 V HN 0.822 nan 8.190 nan 0.000 0.436 291 I N 4.843 125.444 120.570 0.053 0.000 2.352 291 I HA 0.225 4.415 4.170 0.033 0.000 0.290 291 I C 0.734 176.876 176.117 0.042 0.000 1.036 291 I CA 0.062 61.384 61.300 0.037 0.000 1.336 291 I CB 1.460 39.412 38.000 -0.081 0.000 1.407 291 I HN 0.417 nan 8.210 nan 0.000 0.497 292 V N 5.029 125.000 119.914 0.095 0.000 3.151 292 V HA 0.169 4.309 4.120 0.033 0.000 0.241 292 V C 1.292 177.443 176.094 0.096 0.000 1.173 292 V CA 0.222 62.583 62.300 0.101 0.000 1.154 292 V CB 0.120 32.028 31.823 0.141 0.000 0.898 292 V HN 0.850 nan 8.190 nan 0.000 0.473 293 G N 0.661 109.523 108.800 0.103 0.000 2.544 293 G HA2 0.367 4.346 3.960 0.033 0.000 0.242 293 G HA3 0.367 4.346 3.960 0.033 0.000 0.242 293 G C -0.529 174.421 174.900 0.083 0.000 1.247 293 G CA 0.031 45.200 45.100 0.115 0.000 0.840 293 G HN 0.093 nan 8.290 nan 0.000 0.578 294 V N 4.850 124.836 119.914 0.121 0.000 2.383 294 V HA 0.283 4.423 4.120 0.033 0.000 0.275 294 V C -1.402 174.671 176.094 -0.035 0.000 1.036 294 V CA -1.202 61.133 62.300 0.059 0.000 0.889 294 V CB 1.467 33.378 31.823 0.146 0.000 0.985 294 V HN 0.705 nan 8.190 nan 0.000 0.459 295 P HA 0.324 nan 4.420 nan 0.000 0.274 295 P C -2.830 174.399 177.300 -0.118 0.000 1.237 295 P CA -1.875 61.179 63.100 -0.076 0.000 0.793 295 P CB 0.336 32.001 31.700 -0.059 0.000 0.977 296 P HA 0.105 nan 4.420 nan 0.000 0.271 296 P C -0.316 176.945 177.300 -0.066 0.000 1.216 296 P CA 0.198 63.236 63.100 -0.103 0.000 0.776 296 P CB 0.002 31.660 31.700 -0.070 0.000 0.881 297 D N 1.639 122.004 120.400 -0.057 0.000 2.533 297 D HA -0.002 4.658 4.640 0.033 0.000 0.236 297 D C 0.129 176.413 176.300 -0.027 0.000 1.137 297 D CA 1.185 55.164 54.000 -0.035 0.000 0.867 297 D CB -0.063 40.723 40.800 -0.023 0.000 1.170 297 D HN 0.312 nan 8.370 nan 0.000 0.474 298 S N 0.538 116.224 115.700 -0.024 0.000 3.270 298 S HA -0.211 4.279 4.470 0.033 0.000 0.293 298 S C -0.207 174.381 174.600 -0.020 0.000 1.278 298 S CA 0.579 58.768 58.200 -0.019 0.000 1.038 298 S CB -0.979 62.214 63.200 -0.012 0.000 1.218 298 S HN 0.659 nan 8.310 nan 0.000 0.659 299 Q N 1.409 121.194 119.800 -0.024 0.000 2.243 299 Q HA 0.443 4.803 4.340 0.033 0.000 0.252 299 Q C 0.141 176.128 176.000 -0.022 0.000 0.909 299 Q CA -0.055 55.736 55.803 -0.020 0.000 0.922 299 Q CB 0.611 29.337 28.738 -0.021 0.000 1.215 299 Q HN 0.520 nan 8.270 nan 0.000 0.427 300 N N 1.655 120.346 118.700 -0.015 0.000 2.443 300 N HA 0.368 5.128 4.740 0.033 0.000 0.295 300 N C -0.403 175.107 175.510 -0.000 0.000 1.076 300 N CA -0.576 52.467 53.050 -0.012 0.000 0.919 300 N CB 1.078 39.560 38.487 -0.008 0.000 1.176 300 N HN 0.281 nan 8.380 nan 0.000 0.487 301 L N -0.473 120.755 121.223 0.008 0.000 2.439 301 L HA 0.615 4.975 4.340 0.033 0.000 0.259 301 L C 0.061 176.958 176.870 0.045 0.000 1.129 301 L CA -0.192 54.669 54.840 0.036 0.000 0.803 301 L CB 0.957 43.060 42.059 0.072 0.000 1.161 301 L HN 0.226 nan 8.230 nan 0.000 0.462 302 S N 1.888 117.616 115.700 0.046 0.000 2.473 302 S HA 0.895 5.385 4.470 0.033 0.000 0.307 302 S C -0.499 174.128 174.600 0.044 0.000 1.094 302 S CA -0.591 57.632 58.200 0.039 0.000 1.070 302 S CB 1.310 64.522 63.200 0.019 0.000 1.019 302 S HN 0.773 nan 8.310 nan 0.000 0.480 303 M N 1.886 121.513 119.600 0.045 0.000 2.578 303 M HA 0.587 5.087 4.480 0.033 0.000 0.276 303 M C -1.279 175.020 176.300 -0.002 0.000 1.245 303 M CA -0.770 54.539 55.300 0.015 0.000 0.871 303 M CB 1.069 33.687 32.600 0.030 0.000 1.722 303 M HN 0.301 nan 8.290 nan 0.000 0.473 304 N N 2.111 120.788 118.700 -0.038 0.000 2.414 304 N HA 0.437 5.197 4.740 0.033 0.000 0.256 304 N C -2.077 173.405 175.510 -0.047 0.000 1.029 304 N CA -1.820 51.207 53.050 -0.038 0.000 0.948 304 N CB 1.388 39.845 38.487 -0.050 0.000 1.102 304 N HN 0.586 nan 8.380 nan 0.000 0.496 305 P HA -0.067 nan 4.420 nan 0.000 0.234 305 P C 1.387 178.664 177.300 -0.038 0.000 1.167 305 P CA 0.497 63.587 63.100 -0.017 0.000 0.763 305 P CB 0.293 31.997 31.700 0.007 0.000 0.835 306 M N -0.697 118.874 119.600 -0.047 0.000 2.358 306 M HA -0.069 4.431 4.480 0.033 0.000 0.264 306 M C 2.063 178.313 176.300 -0.084 0.000 1.064 306 M CA 1.060 56.326 55.300 -0.056 0.000 1.093 306 M CB -1.368 31.201 32.600 -0.053 0.000 1.401 306 M HN 0.041 nan 8.290 nan 0.000 0.440 307 L N -0.741 120.414 121.223 -0.113 0.000 2.131 307 L HA -0.219 4.141 4.340 0.033 0.000 0.210 307 L C 2.217 178.992 176.870 -0.158 0.000 1.092 307 L CA 0.965 55.707 54.840 -0.165 0.000 0.759 307 L CB -0.508 41.405 42.059 -0.242 0.000 0.903 307 L HN 0.288 nan 8.230 nan 0.000 0.435 308 L N -1.320 119.835 121.223 -0.113 0.000 2.202 308 L HA -0.089 4.271 4.340 0.033 0.000 0.205 308 L C 2.385 179.225 176.870 -0.051 0.000 1.083 308 L CA 0.412 55.209 54.840 -0.072 0.000 0.790 308 L CB -0.258 41.793 42.059 -0.013 0.000 0.942 308 L HN 0.176 nan 8.230 nan 0.000 0.452 309 L N 0.139 121.336 121.223 -0.044 0.000 2.081 309 L HA -0.233 4.127 4.340 0.033 0.000 0.212 309 L C 2.800 179.645 176.870 -0.041 0.000 1.080 309 L CA 1.691 56.511 54.840 -0.033 0.000 0.754 309 L CB -0.512 41.530 42.059 -0.029 0.000 0.893 309 L HN 0.396 nan 8.230 nan 0.000 0.433 310 S N -1.200 114.464 115.700 -0.059 0.000 2.447 310 S HA 0.002 4.491 4.470 0.033 0.000 0.233 310 S C 1.518 176.081 174.600 -0.063 0.000 1.006 310 S CA 0.836 58.998 58.200 -0.064 0.000 0.957 310 S CB 0.218 63.366 63.200 -0.087 0.000 0.773 310 S HN 0.574 nan 8.310 nan 0.000 0.507 311 G N 0.453 109.215 108.800 -0.064 0.000 2.613 311 G HA2 -0.095 3.885 3.960 0.033 0.000 0.199 311 G HA3 -0.095 3.885 3.960 0.033 0.000 0.199 311 G C 0.066 174.930 174.900 -0.061 0.000 0.991 311 G CA -0.664 44.407 45.100 -0.047 0.000 0.756 311 G HN 0.431 nan 8.290 nan 0.000 0.515 312 R N 0.905 121.343 120.500 -0.102 0.000 2.756 312 R HA 0.420 4.780 4.340 0.033 0.000 0.264 312 R C -0.338 175.928 176.300 -0.056 0.000 1.026 312 R CA 0.947 56.975 56.100 -0.120 0.000 1.121 312 R CB 0.241 30.427 30.300 -0.191 0.000 0.999 312 R HN 0.143 nan 8.270 nan 0.000 0.449 313 T N 1.965 116.497 114.554 -0.036 0.000 2.797 313 T HA 0.239 4.609 4.350 0.033 0.000 0.279 313 T C -1.245 173.515 174.700 0.100 0.000 0.991 313 T CA -0.476 61.646 62.100 0.036 0.000 0.979 313 T CB 0.854 69.743 68.868 0.035 0.000 0.943 313 T HN 0.404 nan 8.240 nan 0.000 0.444 314 W N 5.151 126.413 121.300 -0.064 0.000 2.600 314 W HA 0.590 5.269 4.660 0.033 0.000 0.325 314 W C -0.690 175.793 176.519 -0.061 0.000 1.034 314 W CA -1.681 55.621 57.345 -0.073 0.000 1.226 314 W CB 0.898 30.315 29.460 -0.072 0.000 1.379 314 W HN 0.679 nan 8.180 nan 0.000 0.466 315 K N 3.562 124.031 120.400 0.116 0.000 2.522 315 K HA 0.948 5.287 4.320 0.033 0.000 0.275 315 K C -0.313 176.215 176.600 -0.121 0.000 1.006 315 K CA -1.232 55.022 56.287 -0.055 0.000 0.890 315 K CB 1.834 34.326 32.500 -0.013 0.000 1.475 315 K HN 0.479 nan 8.250 nan 0.000 0.441 316 G N -0.350 108.360 108.800 -0.150 0.000 2.730 316 G HA2 0.735 4.714 3.960 0.033 0.000 0.289 316 G HA3 0.735 4.714 3.960 0.033 0.000 0.289 316 G C -1.049 173.791 174.900 -0.100 0.000 1.341 316 G CA -0.720 44.302 45.100 -0.131 0.000 0.932 316 G HN 1.070 nan 8.290 nan 0.000 0.481 317 C N -0.975 118.279 119.300 -0.076 0.000 3.285 317 C HA 0.786 5.266 4.460 0.033 0.000 0.325 317 C C -1.151 173.818 174.990 -0.035 0.000 1.304 317 C CA -1.157 57.819 59.018 -0.069 0.000 1.319 317 C CB 0.738 28.454 27.740 -0.041 0.000 1.640 317 C HN 0.647 nan 8.230 nan 0.000 0.477 318 I N 2.026 122.586 120.570 -0.017 0.000 2.412 318 I HA 0.460 4.650 4.170 0.033 0.000 0.296 318 I C 0.427 176.704 176.117 0.267 0.000 0.987 318 I CA -0.284 61.092 61.300 0.126 0.000 1.180 318 I CB 1.075 39.118 38.000 0.072 0.000 1.340 318 I HN 1.020 nan 8.210 nan 0.000 0.455 319 F N 5.763 125.825 119.950 0.188 0.000 3.090 319 F HA -0.261 4.277 4.527 0.019 0.000 0.282 319 F C 1.239 177.124 175.800 0.142 0.000 0.923 319 F CA 1.053 59.157 58.000 0.173 0.000 0.977 319 F CB -1.130 37.847 39.000 -0.038 0.000 0.954 319 F HN 0.896 nan 8.300 nan 0.000 0.695 320 G N -0.194 108.593 108.800 -0.022 0.000 2.168 320 G HA2 0.075 4.055 3.960 0.033 0.000 0.257 320 G HA3 0.075 4.055 3.960 0.033 0.000 0.257 320 G C 2.216 176.881 174.900 -0.392 0.000 0.997 320 G CA 1.126 46.087 45.100 -0.232 0.000 0.708 320 G HN 2.314 nan 8.290 nan 0.000 0.520 321 G N -1.944 106.754 108.800 -0.169 0.000 2.184 321 G HA2 -0.222 3.758 3.960 0.033 0.000 0.264 321 G HA3 -0.222 3.758 3.960 0.033 0.000 0.264 321 G C 0.354 175.186 174.900 -0.112 0.000 0.975 321 G CA 0.530 45.543 45.100 -0.146 0.000 0.642 321 G HN 1.205 nan 8.290 nan 0.000 0.536 322 F N 1.707 121.662 119.950 0.008 0.000 2.467 322 F HA 0.392 4.944 4.527 0.042 0.000 0.362 322 F C 1.337 177.238 175.800 0.168 0.000 1.090 322 F CA -0.305 57.722 58.000 0.045 0.000 1.202 322 F CB 0.762 39.712 39.000 -0.084 0.000 1.113 322 F HN -0.067 nan 8.300 nan 0.000 0.541 323 K N 2.469 123.064 120.400 0.324 0.000 2.419 323 K HA 0.021 4.361 4.320 0.033 0.000 0.282 323 K C 1.207 177.952 176.600 0.241 0.000 1.056 323 K CA 0.221 56.643 56.287 0.225 0.000 1.035 323 K CB 0.488 33.082 32.500 0.157 0.000 0.921 323 K HN 0.798 nan 8.250 nan 0.000 0.472 324 S N 3.421 119.237 115.700 0.192 0.000 2.355 324 S HA -0.215 4.274 4.470 0.033 0.000 0.222 324 S C 1.908 176.570 174.600 0.102 0.000 1.031 324 S CA 0.936 59.245 58.200 0.182 0.000 0.993 324 S CB -0.060 63.064 63.200 -0.126 0.000 0.859 324 S HN 0.641 nan 8.310 nan 0.000 0.453 325 K N 1.028 121.454 120.400 0.042 0.000 2.155 325 K HA -0.066 4.274 4.320 0.033 0.000 0.203 325 K C 1.438 178.064 176.600 0.043 0.000 1.052 325 K CA 1.398 57.701 56.287 0.026 0.000 0.948 325 K CB -0.175 32.328 32.500 0.005 0.000 0.728 325 K HN 0.273 nan 8.250 nan 0.000 0.448 326 D N -0.169 120.267 120.400 0.060 0.000 2.117 326 D HA -0.086 4.574 4.640 0.033 0.000 0.198 326 D C 1.787 178.121 176.300 0.057 0.000 0.982 326 D CA 1.180 55.217 54.000 0.061 0.000 0.828 326 D CB -0.002 40.844 40.800 0.078 0.000 0.967 326 D HN 0.106 nan 8.370 nan 0.000 0.464 327 S N -0.262 115.479 115.700 0.068 0.000 2.421 327 S HA -0.015 4.475 4.470 0.033 0.000 0.224 327 S C 2.306 176.868 174.600 -0.065 0.000 1.035 327 S CA 0.029 58.218 58.200 -0.017 0.000 0.953 327 S CB 0.086 63.233 63.200 -0.087 0.000 0.810 327 S HN 0.036 nan 8.310 nan 0.000 0.497 328 V N 3.112 123.039 119.914 0.022 0.000 2.287 328 V HA -0.118 4.022 4.120 0.033 0.000 0.248 328 V C -0.863 175.250 176.094 0.031 0.000 1.053 328 V CA 1.866 64.194 62.300 0.046 0.000 1.027 328 V CB -1.542 30.346 31.823 0.108 0.000 0.646 328 V HN 0.334 nan 8.190 nan 0.000 0.447 329 P HA -0.113 nan 4.420 nan 0.000 0.217 329 P C 1.567 178.886 177.300 0.032 0.000 1.150 329 P CA 1.304 64.422 63.100 0.030 0.000 0.832 329 P CB -0.030 31.685 31.700 0.026 0.000 0.787 330 K N -0.543 119.872 120.400 0.025 0.000 2.057 330 K HA -0.062 4.278 4.320 0.033 0.000 0.206 330 K C 2.069 178.705 176.600 0.060 0.000 1.050 330 K CA 1.117 57.425 56.287 0.035 0.000 0.935 330 K CB -0.768 31.752 32.500 0.032 0.000 0.715 330 K HN 0.144 nan 8.250 nan 0.000 0.439 331 L N 0.696 121.944 121.223 0.042 0.000 2.042 331 L HA -0.213 4.147 4.340 0.033 0.000 0.210 331 L C 2.370 179.372 176.870 0.220 0.000 1.076 331 L CA 0.980 55.910 54.840 0.151 0.000 0.749 331 L CB -0.513 41.560 42.059 0.022 0.000 0.893 331 L HN -0.011 nan 8.230 nan 0.000 0.432 332 V N 0.006 119.992 119.914 0.121 0.000 2.287 332 V HA -0.327 3.813 4.120 0.033 0.000 0.248 332 V C 2.759 178.900 176.094 0.080 0.000 1.053 332 V CA 1.868 64.231 62.300 0.105 0.000 1.027 332 V CB -0.967 30.895 31.823 0.064 0.000 0.646 332 V HN 0.505 nan 8.190 nan 0.000 0.447 333 A N -0.127 122.720 122.820 0.046 0.000 1.908 333 A HA -0.274 4.066 4.320 0.033 0.000 0.218 333 A C 1.982 179.544 177.584 -0.035 0.000 1.181 333 A CA 2.176 54.217 52.037 0.007 0.000 0.627 333 A CB -0.635 18.372 19.000 0.012 0.000 0.818 333 A HN 0.552 nan 8.150 nan 0.000 0.445 334 D N -1.303 119.094 120.400 -0.006 0.000 2.144 334 D HA -0.097 4.563 4.640 0.033 0.000 0.200 334 D C 1.575 177.661 176.300 -0.357 0.000 0.978 334 D CA 1.071 55.032 54.000 -0.065 0.000 0.833 334 D CB -0.435 40.446 40.800 0.135 0.000 0.961 334 D HN 0.473 nan 8.370 nan 0.000 0.470 335 F N 1.148 120.692 119.950 -0.678 0.000 2.134 335 F HA -0.139 4.404 4.527 0.026 0.000 0.299 335 F C 2.227 177.735 175.800 -0.486 0.000 1.097 335 F CA 1.290 58.706 58.000 -0.973 0.000 1.264 335 F CB -0.296 38.244 39.000 -0.766 0.000 1.001 335 F HN -0.156 nan 8.300 nan 0.000 0.479 336 M N -0.067 119.303 119.600 -0.382 0.000 2.279 336 M HA -0.113 4.387 4.480 0.033 0.000 0.264 336 M C 1.936 178.025 176.300 -0.352 0.000 1.062 336 M CA 1.447 56.526 55.300 -0.369 0.000 1.099 336 M CB -0.526 31.992 32.600 -0.137 0.000 1.394 336 M HN 0.285 nan 8.290 nan 0.000 0.426 337 A N -0.232 122.411 122.820 -0.296 0.000 2.302 337 A HA 0.078 4.418 4.320 0.033 0.000 0.219 337 A C 0.658 178.084 177.584 -0.263 0.000 1.243 337 A CA 0.033 51.936 52.037 -0.223 0.000 0.856 337 A CB -0.358 18.559 19.000 -0.137 0.000 0.893 337 A HN 0.491 nan 8.150 nan 0.000 0.491 338 K N -0.936 119.213 120.400 -0.417 0.000 3.129 338 K HA -0.169 4.170 4.320 0.033 0.000 0.273 338 K C 0.294 176.734 176.600 -0.267 0.000 1.123 338 K CA 0.833 56.882 56.287 -0.395 0.000 0.800 338 K CB -0.983 31.354 32.500 -0.272 0.000 1.238 338 K HN 0.379 nan 8.250 nan 0.000 0.492 339 K N -0.060 120.169 120.400 -0.285 0.000 2.296 339 K HA 0.014 4.354 4.320 0.033 0.000 0.200 339 K C 0.923 177.564 176.600 0.067 0.000 1.048 339 K CA 1.174 57.418 56.287 -0.072 0.000 0.966 339 K CB -0.116 32.401 32.500 0.028 0.000 0.754 339 K HN 0.439 nan 8.250 nan 0.000 0.466 340 F N -2.258 117.657 119.950 -0.059 0.000 2.711 340 F HA 0.700 5.240 4.527 0.021 0.000 0.313 340 F C -1.362 174.408 175.800 -0.049 0.000 1.141 340 F CA -2.011 55.953 58.000 -0.060 0.000 0.941 340 F CB 0.849 39.742 39.000 -0.177 0.000 1.349 340 F HN -0.219 nan 8.300 nan 0.000 0.464 341 A N 1.400 124.363 122.820 0.238 0.000 2.350 341 A HA 0.790 5.130 4.320 0.033 0.000 0.324 341 A C -0.524 177.175 177.584 0.193 0.000 1.118 341 A CA -0.726 51.419 52.037 0.181 0.000 0.783 341 A CB 1.263 20.332 19.000 0.116 0.000 1.236 341 A HN 0.980 nan 8.150 nan 0.000 0.457 342 L N 0.269 121.596 121.223 0.173 0.000 2.537 342 L HA 0.105 4.465 4.340 0.033 0.000 0.224 342 L C 1.102 178.001 176.870 0.048 0.000 1.065 342 L CA 0.124 54.976 54.840 0.020 0.000 0.860 342 L CB -0.081 41.849 42.059 -0.216 0.000 1.086 342 L HN 0.652 nan 8.230 nan 0.000 0.482 343 D N 1.042 121.489 120.400 0.079 0.000 2.158 343 D HA -0.151 4.509 4.640 0.033 0.000 0.197 343 D C -0.660 175.669 176.300 0.048 0.000 0.995 343 D CA 1.399 55.431 54.000 0.053 0.000 0.846 343 D CB -1.194 39.636 40.800 0.051 0.000 0.941 343 D HN 0.246 nan 8.370 nan 0.000 0.456 344 P HA -0.057 nan 4.420 nan 0.000 0.221 344 P C 1.426 178.765 177.300 0.064 0.000 1.145 344 P CA 0.716 63.854 63.100 0.063 0.000 0.795 344 P CB -0.021 31.728 31.700 0.082 0.000 0.775 345 L N -1.885 119.381 121.223 0.071 0.000 2.418 345 L HA 0.073 4.432 4.340 0.033 0.000 0.218 345 L C 1.043 177.944 176.870 0.052 0.000 1.125 345 L CA 0.223 55.106 54.840 0.072 0.000 0.835 345 L CB -0.334 41.778 42.059 0.089 0.000 0.953 345 L HN -0.086 nan 8.230 nan 0.000 0.454 346 I N 0.581 121.172 120.570 0.035 0.000 2.297 346 I HA 0.030 4.220 4.170 0.033 0.000 0.291 346 I C 1.258 177.377 176.117 0.003 0.000 1.033 346 I CA -0.048 61.266 61.300 0.023 0.000 1.253 346 I CB 1.388 39.394 38.000 0.010 0.000 1.396 346 I HN 0.074 nan 8.210 nan 0.000 0.476 347 T N 0.547 115.114 114.554 0.021 0.000 2.990 347 T HA 0.213 4.583 4.350 0.033 0.000 0.249 347 T C 0.368 174.840 174.700 -0.381 0.000 1.039 347 T CA 0.266 62.311 62.100 -0.092 0.000 1.036 347 T CB 0.024 68.920 68.868 0.046 0.000 0.994 347 T HN 0.510 nan 8.240 nan 0.000 0.489 348 H N 0.325 119.382 119.070 -0.022 0.000 2.996 348 H HA 0.651 5.227 4.556 0.033 0.000 0.368 348 H C -1.146 174.161 175.328 -0.035 0.000 1.185 348 H CA -0.977 55.053 56.048 -0.029 0.000 1.160 348 H CB 2.330 32.069 29.762 -0.038 0.000 1.820 348 H HN 0.244 nan 8.280 nan 0.000 0.547 349 V N 1.039 120.995 119.914 0.070 0.000 2.656 349 V HA 0.777 4.917 4.120 0.033 0.000 0.307 349 V C -0.981 175.121 176.094 0.015 0.000 1.051 349 V CA -0.656 61.659 62.300 0.024 0.000 0.893 349 V CB 1.587 33.411 31.823 0.003 0.000 0.999 349 V HN 0.592 nan 8.190 nan 0.000 0.426 350 L N 4.505 125.717 121.223 -0.017 0.000 2.424 350 L HA 0.670 5.029 4.340 0.033 0.000 0.258 350 L C -2.595 174.238 176.870 -0.062 0.000 0.995 350 L CA -1.969 52.848 54.840 -0.038 0.000 0.821 350 L CB 3.518 45.542 42.059 -0.059 0.000 1.383 350 L HN 0.465 nan 8.230 nan 0.000 0.410 351 P HA -0.005 nan 4.420 nan 0.000 0.272 351 P C 0.548 177.783 177.300 -0.110 0.000 1.223 351 P CA -0.193 62.867 63.100 -0.067 0.000 0.784 351 P CB 0.665 32.341 31.700 -0.039 0.000 0.923 352 F N 2.577 122.319 119.950 -0.346 0.000 2.154 352 F HA -0.225 4.323 4.527 0.035 0.000 0.301 352 F C 1.667 177.298 175.800 -0.283 0.000 1.087 352 F CA 1.904 59.623 58.000 -0.467 0.000 1.274 352 F CB -0.684 37.855 39.000 -0.768 0.000 1.009 352 F HN 0.269 nan 8.300 nan 0.000 0.485 353 E N 0.242 120.263 120.200 -0.298 0.000 2.333 353 E HA -0.153 4.216 4.350 0.033 0.000 0.198 353 E C 1.297 177.723 176.600 -0.290 0.000 1.007 353 E CA 1.112 57.318 56.400 -0.324 0.000 0.845 353 E CB -0.277 29.349 29.700 -0.122 0.000 0.766 353 E HN 0.404 nan 8.360 nan 0.000 0.507 354 K N 0.245 120.502 120.400 -0.239 0.000 2.577 354 K HA 0.211 4.551 4.320 0.033 0.000 0.210 354 K C 1.302 177.787 176.600 -0.191 0.000 1.048 354 K CA -0.168 56.016 56.287 -0.171 0.000 1.188 354 K CB 0.148 32.584 32.500 -0.106 0.000 0.910 354 K HN 0.140 nan 8.250 nan 0.000 0.483 355 I N 1.152 121.529 120.570 -0.321 0.000 2.194 355 I HA -0.394 3.795 4.170 0.033 0.000 0.246 355 I C 1.461 177.555 176.117 -0.040 0.000 1.093 355 I CA 1.567 62.687 61.300 -0.301 0.000 1.355 355 I CB 0.121 37.735 38.000 -0.643 0.000 1.046 355 I HN 0.334 nan 8.210 nan 0.000 0.413 356 N N 0.660 119.339 118.700 -0.036 0.000 2.166 356 N HA -0.262 4.497 4.740 0.033 0.000 0.186 356 N C 1.743 177.302 175.510 0.083 0.000 1.019 356 N CA 1.626 54.726 53.050 0.083 0.000 0.856 356 N CB -0.386 38.120 38.487 0.032 0.000 0.993 356 N HN 0.574 nan 8.380 nan 0.000 0.426 357 E N 0.549 120.752 120.200 0.005 0.000 2.110 357 E HA -0.126 4.244 4.350 0.033 0.000 0.193 357 E C 1.931 178.512 176.600 -0.031 0.000 0.988 357 E CA 1.233 57.624 56.400 -0.015 0.000 0.804 357 E CB -0.233 29.442 29.700 -0.041 0.000 0.745 357 E HN 0.336 nan 8.360 nan 0.000 0.458 358 G N -0.056 108.719 108.800 -0.042 0.000 2.422 358 G HA2 -0.244 3.736 3.960 0.033 0.000 0.218 358 G HA3 -0.244 3.736 3.960 0.033 0.000 0.218 358 G C 1.212 176.024 174.900 -0.146 0.000 1.146 358 G CA 0.617 45.644 45.100 -0.122 0.000 0.769 358 G HN 0.249 nan 8.290 nan 0.000 0.547 359 F N 1.438 121.347 119.950 -0.068 0.000 2.206 359 F HA 0.051 4.597 4.527 0.033 0.000 0.298 359 F C 2.405 178.192 175.800 -0.021 0.000 1.090 359 F CA 1.164 59.160 58.000 -0.005 0.000 1.323 359 F CB -0.019 39.036 39.000 0.093 0.000 1.028 359 F HN 0.053 nan 8.300 nan 0.000 0.492 360 D N 0.319 120.791 120.400 0.121 0.000 2.123 360 D HA -0.164 4.496 4.640 0.033 0.000 0.196 360 D C 2.448 178.733 176.300 -0.026 0.000 0.992 360 D CA 1.182 55.207 54.000 0.042 0.000 0.833 360 D CB -0.584 40.226 40.800 0.016 0.000 0.954 360 D HN 0.244 nan 8.370 nan 0.000 0.455 361 L N 0.087 121.254 121.223 -0.094 0.000 2.046 361 L HA -0.158 4.202 4.340 0.033 0.000 0.208 361 L C 2.416 179.198 176.870 -0.148 0.000 1.077 361 L CA 0.463 55.193 54.840 -0.183 0.000 0.747 361 L CB -0.287 41.550 42.059 -0.370 0.000 0.896 361 L HN 0.066 nan 8.230 nan 0.000 0.432 362 L N -0.102 121.040 121.223 -0.135 0.000 2.027 362 L HA -0.175 4.185 4.340 0.033 0.000 0.206 362 L C 2.698 179.547 176.870 -0.034 0.000 1.074 362 L CA 1.686 56.464 54.840 -0.103 0.000 0.745 362 L CB -0.390 41.574 42.059 -0.158 0.000 0.898 362 L HN 0.059 nan 8.230 nan 0.000 0.433 363 R N -0.559 119.943 120.500 0.004 0.000 2.120 363 R HA -0.098 4.262 4.340 0.033 0.000 0.234 363 R C 2.297 178.606 176.300 0.015 0.000 1.123 363 R CA 1.346 57.466 56.100 0.033 0.000 0.975 363 R CB -0.561 29.778 30.300 0.064 0.000 0.866 363 R HN 0.645 nan 8.270 nan 0.000 0.446 364 S N -0.857 114.840 115.700 -0.004 0.000 2.515 364 S HA 0.054 4.544 4.470 0.033 0.000 0.231 364 S C 1.538 176.132 174.600 -0.009 0.000 0.987 364 S CA 0.609 58.804 58.200 -0.008 0.000 0.936 364 S CB 0.394 63.582 63.200 -0.019 0.000 0.766 364 S HN 0.525 nan 8.310 nan 0.000 0.528 365 G N 1.099 109.892 108.800 -0.012 0.000 2.175 365 G HA2 -0.326 3.654 3.960 0.033 0.000 0.244 365 G HA3 -0.326 3.654 3.960 0.033 0.000 0.244 365 G C 0.589 175.484 174.900 -0.008 0.000 0.982 365 G CA 0.486 45.581 45.100 -0.008 0.000 0.641 365 G HN 0.579 nan 8.290 nan 0.000 0.527 366 E N 0.706 120.893 120.200 -0.021 0.000 2.158 366 E HA 0.116 4.486 4.350 0.033 0.000 0.191 366 E C 1.647 178.277 176.600 0.050 0.000 0.982 366 E CA 1.110 57.513 56.400 0.005 0.000 0.823 366 E CB -0.009 29.680 29.700 -0.017 0.000 0.766 366 E HN 0.727 nan 8.360 nan 0.000 0.468 367 S N -0.613 115.070 115.700 -0.030 0.000 2.690 367 S HA 0.307 4.796 4.470 0.033 0.000 0.291 367 S C 0.918 175.549 174.600 0.052 0.000 1.138 367 S CA -1.038 57.183 58.200 0.035 0.000 1.013 367 S CB 1.442 64.542 63.200 -0.166 0.000 1.053 367 S HN 0.078 nan 8.310 nan 0.000 0.539 368 I N 0.015 120.640 120.570 0.092 0.000 4.518 368 I HA 0.323 4.513 4.170 0.033 0.000 0.231 368 I C 0.668 176.806 176.117 0.035 0.000 1.003 368 I CA 0.432 61.766 61.300 0.058 0.000 1.610 368 I CB -0.626 37.416 38.000 0.069 0.000 1.481 368 I HN 0.517 nan 8.210 nan 0.000 0.462 369 R N 1.430 121.960 120.500 0.050 0.000 2.387 369 R HA 0.417 4.777 4.340 0.033 0.000 0.314 369 R C -0.892 175.432 176.300 0.041 0.000 0.958 369 R CA -0.288 55.825 56.100 0.022 0.000 0.846 369 R CB 1.241 31.556 30.300 0.025 0.000 1.147 369 R HN 0.207 nan 8.270 nan 0.000 0.447 370 T N 4.236 118.782 114.554 -0.014 0.000 2.771 370 T HA 0.401 4.771 4.350 0.033 0.000 0.291 370 T C 0.489 175.170 174.700 -0.032 0.000 0.954 370 T CA -0.404 61.689 62.100 -0.011 0.000 1.045 370 T CB 0.742 69.557 68.868 -0.090 0.000 0.917 370 T HN 0.185 nan 8.240 nan 0.000 0.484 371 I N 4.526 125.091 120.570 -0.009 0.000 2.321 371 I HA 0.334 4.524 4.170 0.033 0.000 0.291 371 I C 0.096 176.190 176.117 -0.038 0.000 0.998 371 I CA -0.810 60.482 61.300 -0.014 0.000 1.227 371 I CB 0.918 38.917 38.000 -0.002 0.000 1.368 371 I HN 0.481 nan 8.210 nan 0.000 0.466 372 L N 6.176 127.362 121.223 -0.061 0.000 2.289 372 L HA 0.425 4.785 4.340 0.033 0.000 0.285 372 L C 0.505 177.272 176.870 -0.172 0.000 1.049 372 L CA -0.504 54.258 54.840 -0.130 0.000 0.804 372 L CB 1.410 43.366 42.059 -0.172 0.000 1.195 372 L HN 0.636 nan 8.230 nan 0.000 0.428 373 T N -0.787 113.668 114.554 -0.165 0.000 2.794 373 T HA 0.587 4.957 4.350 0.033 0.000 0.280 373 T C -0.204 174.386 174.700 -0.182 0.000 0.987 373 T CA -0.588 61.450 62.100 -0.105 0.000 0.993 373 T CB 0.939 69.792 68.868 -0.024 0.000 0.939 373 T HN 0.104 nan 8.240 nan 0.000 0.449 374 F N 0.000 119.934 119.950 -0.027 0.000 2.286 374 F HA 0.000 4.547 4.527 0.033 0.000 0.279 374 F CA 0.000 57.966 58.000 -0.057 0.000 1.383 374 F CB 0.000 38.880 39.000 -0.200 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574