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 1qlh_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 IVAVTPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG 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 0.000 174.586 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 T N 0.739 115.275 114.554 -0.030 0.000 3.010 2 T HA 0.606 5.011 4.350 0.091 0.000 0.252 2 T C 0.585 175.250 174.700 -0.058 0.000 0.963 2 T CA 1.010 63.076 62.100 -0.057 0.000 0.952 2 T CB 0.135 68.960 68.868 -0.071 0.000 1.182 2 T HN 0.602 nan 8.240 nan 0.000 0.495 3 A N 0.204 123.002 122.820 -0.037 0.000 2.498 3 A HA 0.504 4.878 4.320 0.091 0.000 0.239 3 A C 1.674 179.238 177.584 -0.034 0.000 1.068 3 A CA 0.643 52.660 52.037 -0.033 0.000 0.766 3 A CB -0.982 18.006 19.000 -0.021 0.000 1.003 3 A HN 1.470 nan 8.150 nan 0.000 0.497 4 G N 1.056 109.834 108.800 -0.036 0.000 2.205 4 G HA2 -0.257 3.758 3.960 0.091 0.000 0.261 4 G HA3 -0.257 3.758 3.960 0.091 0.000 0.261 4 G C 0.135 175.014 174.900 -0.035 0.000 0.980 4 G CA 0.961 46.041 45.100 -0.033 0.000 0.632 4 G HN 1.387 nan 8.290 nan 0.000 0.533 5 K N -0.473 119.901 120.400 -0.043 0.000 2.443 5 K HA 0.782 5.156 4.320 0.091 0.000 0.251 5 K C -0.130 176.436 176.600 -0.058 0.000 0.972 5 K CA -1.132 55.129 56.287 -0.043 0.000 0.833 5 K CB 2.443 34.920 32.500 -0.037 0.000 1.317 5 K HN 0.127 nan 8.250 nan 0.000 0.441 6 V N 2.103 121.989 119.914 -0.046 0.000 2.763 6 V HA 0.043 4.218 4.120 0.091 0.000 0.306 6 V C 0.319 176.368 176.094 -0.075 0.000 1.059 6 V CA 0.203 62.474 62.300 -0.049 0.000 1.138 6 V CB -0.017 31.793 31.823 -0.022 0.000 0.940 6 V HN 0.565 nan 8.190 nan 0.000 0.489 7 I N 5.068 125.576 120.570 -0.104 0.000 2.404 7 I HA 0.390 4.615 4.170 0.091 0.000 0.293 7 I C 0.083 176.152 176.117 -0.080 0.000 0.992 7 I CA -0.785 60.415 61.300 -0.168 0.000 1.149 7 I CB 1.565 39.322 38.000 -0.405 0.000 1.315 7 I HN 0.459 nan 8.210 nan 0.000 0.446 8 K N 5.912 126.281 120.400 -0.051 0.000 2.234 8 K HA 0.522 4.897 4.320 0.091 0.000 0.277 8 K C -0.652 175.973 176.600 0.041 0.000 1.038 8 K CA -0.233 56.062 56.287 0.013 0.000 0.888 8 K CB 1.637 34.149 32.500 0.020 0.000 1.091 8 K HN 0.858 nan 8.250 nan 0.000 0.467 9 C N 0.334 119.690 119.300 0.093 0.000 3.314 9 C HA 0.554 5.068 4.460 0.091 0.000 0.344 9 C C -0.977 174.109 174.990 0.161 0.000 1.461 9 C CA -1.199 57.911 59.018 0.153 0.000 1.249 9 C CB 1.146 29.034 27.740 0.247 0.000 1.632 9 C HN 0.694 nan 8.230 nan 0.000 0.452 10 K N 0.902 121.423 120.400 0.201 0.000 2.098 10 K HA 0.817 5.192 4.320 0.091 0.000 0.258 10 K C -0.361 176.409 176.600 0.283 0.000 0.973 10 K CA 0.052 56.480 56.287 0.234 0.000 0.898 10 K CB 1.897 34.569 32.500 0.287 0.000 1.057 10 K HN 1.164 nan 8.250 nan 0.000 0.447 11 A N 0.604 123.591 122.820 0.279 0.000 2.604 11 A HA 0.638 5.012 4.320 0.091 0.000 0.295 11 A C -1.628 176.107 177.584 0.251 0.000 1.067 11 A CA -0.818 51.398 52.037 0.298 0.000 0.683 11 A CB 1.596 20.610 19.000 0.022 0.000 1.281 11 A HN 0.665 nan 8.150 nan 0.000 0.407 12 A N 1.181 124.196 122.820 0.325 0.000 2.343 12 A HA 0.572 4.947 4.320 0.091 0.000 0.305 12 A C -0.304 177.339 177.584 0.099 0.000 1.308 12 A CA -0.218 51.879 52.037 0.099 0.000 0.949 12 A CB -0.444 18.486 19.000 -0.116 0.000 1.148 12 A HN 1.232 nan 8.150 nan 0.000 0.545 13 V N 3.772 123.663 119.914 -0.039 0.000 2.439 13 V HA 0.297 4.472 4.120 0.091 0.000 0.282 13 V C -0.172 175.737 176.094 -0.309 0.000 1.039 13 V CA -0.468 61.651 62.300 -0.302 0.000 0.913 13 V CB 1.385 32.766 31.823 -0.736 0.000 0.983 13 V HN 0.761 nan 8.190 nan 0.000 0.460 14 L N 4.682 125.736 121.223 -0.282 0.000 2.264 14 L HA 0.419 4.813 4.340 0.091 0.000 0.287 14 L C 0.084 176.805 176.870 -0.247 0.000 1.039 14 L CA 0.268 54.945 54.840 -0.271 0.000 0.829 14 L CB 0.830 42.736 42.059 -0.254 0.000 1.211 14 L HN 0.734 nan 8.230 nan 0.000 0.427 15 W N 2.313 123.574 121.300 -0.065 0.000 2.494 15 W HA 0.152 4.814 4.660 0.003 0.000 0.286 15 W C 0.621 177.116 176.519 -0.040 0.000 1.218 15 W CA -0.019 57.306 57.345 -0.033 0.000 1.313 15 W CB 0.378 29.820 29.460 -0.031 0.000 1.105 15 W HN 0.407 nan 8.180 nan 0.000 0.561 16 E N -0.934 119.351 120.200 0.141 0.000 2.449 16 E HA 0.155 4.560 4.350 0.091 0.000 0.278 16 E C -0.841 175.740 176.600 -0.032 0.000 0.992 16 E CA -0.876 55.557 56.400 0.054 0.000 0.807 16 E CB 1.882 31.613 29.700 0.052 0.000 1.350 16 E HN -0.136 nan 8.360 nan 0.000 0.462 17 E N 1.031 121.209 120.200 -0.037 0.000 2.408 17 E HA 0.052 4.456 4.350 0.091 0.000 0.259 17 E C -0.629 175.925 176.600 -0.076 0.000 1.110 17 E CA -0.007 56.354 56.400 -0.065 0.000 0.929 17 E CB 0.328 30.005 29.700 -0.038 0.000 0.971 17 E HN 0.385 nan 8.360 nan 0.000 0.438 18 K N 0.040 120.382 120.400 -0.096 0.000 3.012 18 K HA -0.245 4.130 4.320 0.091 0.000 0.259 18 K C -0.504 176.032 176.600 -0.107 0.000 0.989 18 K CA 0.670 56.903 56.287 -0.090 0.000 0.728 18 K CB -0.918 31.552 32.500 -0.050 0.000 1.260 18 K HN 0.178 nan 8.250 nan 0.000 0.480 19 K N 0.163 120.467 120.400 -0.160 0.000 2.328 19 K HA 0.453 4.828 4.320 0.091 0.000 0.246 19 K C -2.680 173.758 176.600 -0.269 0.000 0.955 19 K CA -2.359 53.838 56.287 -0.151 0.000 0.817 19 K CB 1.381 33.828 32.500 -0.088 0.000 1.208 19 K HN -0.275 nan 8.250 nan 0.000 0.432 20 P HA 0.181 nan 4.420 nan 0.000 0.274 20 P C -0.739 176.380 177.300 -0.300 0.000 1.237 20 P CA -0.257 62.694 63.100 -0.248 0.000 0.793 20 P CB 0.310 31.949 31.700 -0.101 0.000 0.977 21 F N -0.003 119.824 119.950 -0.206 0.000 2.495 21 F HA 0.126 4.700 4.527 0.078 0.000 0.365 21 F C 1.123 176.849 175.800 -0.124 0.000 1.090 21 F CA 0.796 58.672 58.000 -0.207 0.000 1.235 21 F CB 0.105 38.915 39.000 -0.316 0.000 1.119 21 F HN 0.082 nan 8.300 nan 0.000 0.562 22 S N 4.698 120.461 115.700 0.106 0.000 2.420 22 S HA 0.398 4.923 4.470 0.091 0.000 0.313 22 S C -0.134 174.518 174.600 0.087 0.000 1.079 22 S CA -0.641 57.638 58.200 0.131 0.000 1.104 22 S CB 0.343 63.744 63.200 0.335 0.000 0.969 22 S HN 0.244 nan 8.310 nan 0.000 0.471 23 I N 4.618 125.209 120.570 0.034 0.000 2.483 23 I HA 0.142 4.367 4.170 0.091 0.000 0.291 23 I C 0.652 176.823 176.117 0.091 0.000 1.112 23 I CA 0.432 61.741 61.300 0.015 0.000 1.350 23 I CB -0.624 37.344 38.000 -0.053 0.000 1.419 23 I HN 0.524 nan 8.210 nan 0.000 0.523 24 E N 5.698 125.967 120.200 0.115 0.000 2.263 24 E HA 0.402 4.806 4.350 0.091 0.000 0.264 24 E C -0.466 176.211 176.600 0.129 0.000 0.923 24 E CA -0.791 55.699 56.400 0.149 0.000 0.802 24 E CB 1.959 31.779 29.700 0.199 0.000 1.228 24 E HN 0.404 nan 8.360 nan 0.000 0.417 25 E N 1.119 121.395 120.200 0.128 0.000 2.229 25 E HA 0.300 4.704 4.350 0.091 0.000 0.283 25 E C -0.200 176.467 176.600 0.112 0.000 1.030 25 E CA -0.394 56.075 56.400 0.114 0.000 0.836 25 E CB 1.273 31.032 29.700 0.098 0.000 1.068 25 E HN 0.255 nan 8.360 nan 0.000 0.401 26 V N 0.058 120.034 119.914 0.104 0.000 3.126 26 V HA 0.509 4.684 4.120 0.091 0.000 0.314 26 V C -0.489 175.672 176.094 0.112 0.000 1.138 26 V CA -1.058 61.303 62.300 0.101 0.000 1.034 26 V CB 2.081 33.943 31.823 0.065 0.000 1.075 26 V HN 0.534 nan 8.190 nan 0.000 0.442 27 E N 0.904 121.179 120.200 0.124 0.000 2.129 27 E HA 0.569 4.973 4.350 0.091 0.000 0.268 27 E C -1.423 175.264 176.600 0.145 0.000 0.900 27 E CA -0.646 55.815 56.400 0.102 0.000 0.755 27 E CB 2.238 31.982 29.700 0.073 0.000 1.117 27 E HN 0.599 nan 8.360 nan 0.000 0.410 28 V N 2.962 122.945 119.914 0.115 0.000 2.318 28 V HA 0.316 4.490 4.120 0.091 0.000 0.271 28 V C 0.494 176.583 176.094 -0.008 0.000 1.030 28 V CA -0.720 61.642 62.300 0.103 0.000 0.844 28 V CB 0.805 32.724 31.823 0.159 0.000 1.015 28 V HN 0.765 nan 8.190 nan 0.000 0.460 29 A N 8.690 131.488 122.820 -0.036 0.000 2.448 29 A HA 0.509 4.884 4.320 0.091 0.000 0.239 29 A C -1.883 175.666 177.584 -0.059 0.000 1.080 29 A CA -0.829 51.181 52.037 -0.045 0.000 0.779 29 A CB -0.195 18.779 19.000 -0.043 0.000 1.026 29 A HN 0.651 nan 8.150 nan 0.000 0.499 30 P HA 0.185 nan 4.420 nan 0.000 0.272 30 P C -2.712 174.558 177.300 -0.049 0.000 1.223 30 P CA -1.203 61.867 63.100 -0.050 0.000 0.784 30 P CB -0.130 31.543 31.700 -0.044 0.000 0.923 31 P HA 0.126 nan 4.420 nan 0.000 0.271 31 P C 0.059 177.331 177.300 -0.047 0.000 1.226 31 P CA 0.305 63.379 63.100 -0.045 0.000 0.765 31 P CB 0.827 32.507 31.700 -0.034 0.000 0.835 32 K N 2.023 122.395 120.400 -0.047 0.000 2.525 32 K HA 0.451 4.825 4.320 0.091 0.000 0.262 32 K C 0.650 177.219 176.600 -0.052 0.000 1.049 32 K CA -0.686 55.575 56.287 -0.044 0.000 0.961 32 K CB 0.102 32.581 32.500 -0.035 0.000 1.258 32 K HN 0.472 nan 8.250 nan 0.000 0.501 33 A N 1.516 124.306 122.820 -0.050 0.000 2.546 33 A HA -0.003 4.372 4.320 0.091 0.000 0.243 33 A C -0.224 177.346 177.584 -0.025 0.000 1.063 33 A CA 0.277 52.253 52.037 -0.101 0.000 0.757 33 A CB -0.536 18.435 19.000 -0.049 0.000 0.991 33 A HN 0.853 nan 8.150 nan 0.000 0.503 34 H N 0.054 119.106 119.070 -0.029 0.000 2.839 34 H HA -0.124 4.487 4.556 0.091 0.000 0.298 34 H C -0.051 175.256 175.328 -0.036 0.000 1.224 34 H CA 1.556 57.586 56.048 -0.030 0.000 1.144 34 H CB -1.478 28.266 29.762 -0.031 0.000 1.372 34 H HN 0.899 nan 8.280 nan 0.000 0.408 35 E N -0.212 119.997 120.200 0.016 0.000 2.320 35 E HA 0.695 5.100 4.350 0.091 0.000 0.264 35 E C -0.299 176.294 176.600 -0.011 0.000 0.923 35 E CA -1.093 55.305 56.400 -0.003 0.000 0.796 35 E CB 2.970 32.654 29.700 -0.027 0.000 1.262 35 E HN -0.013 nan 8.360 nan 0.000 0.428 36 V N 1.638 121.548 119.914 -0.007 0.000 2.569 36 V HA 0.336 4.511 4.120 0.091 0.000 0.301 36 V C -0.456 175.645 176.094 0.012 0.000 1.044 36 V CA -0.794 61.506 62.300 0.001 0.000 0.874 36 V CB 1.688 33.514 31.823 0.005 0.000 1.002 36 V HN 0.537 nan 8.190 nan 0.000 0.424 37 R N 4.565 125.078 120.500 0.021 0.000 2.297 37 R HA 0.726 5.121 4.340 0.091 0.000 0.308 37 R C -1.241 175.106 176.300 0.080 0.000 1.029 37 R CA -0.373 55.761 56.100 0.056 0.000 0.929 37 R CB 0.890 31.223 30.300 0.055 0.000 1.046 37 R HN 0.719 nan 8.270 nan 0.000 0.461 38 I N 3.606 124.227 120.570 0.084 0.000 2.509 38 I HA 0.280 4.504 4.170 0.091 0.000 0.293 38 I C -0.272 175.784 176.117 -0.102 0.000 1.020 38 I CA -0.861 60.444 61.300 0.007 0.000 1.088 38 I CB 2.123 40.102 38.000 -0.036 0.000 1.267 38 I HN 0.417 nan 8.210 nan 0.000 0.430 39 K N 6.867 127.115 120.400 -0.253 0.000 2.262 39 K HA 0.377 4.752 4.320 0.091 0.000 0.282 39 K C -0.393 175.862 176.600 -0.576 0.000 1.066 39 K CA -0.661 55.187 56.287 -0.733 0.000 0.901 39 K CB 0.698 32.832 32.500 -0.609 0.000 1.089 39 K HN 0.505 nan 8.250 nan 0.000 0.476 40 M N 3.819 122.947 119.600 -0.786 0.000 2.245 40 M HA -0.007 4.528 4.480 0.091 0.000 0.344 40 M C 0.768 176.640 176.300 -0.713 0.000 1.170 40 M CA 0.240 55.029 55.300 -0.851 0.000 1.135 40 M CB 1.242 32.930 32.600 -1.521 0.000 1.574 40 M HN 0.502 nan 8.290 nan 0.000 0.452 41 V N 1.199 120.941 119.914 -0.288 0.000 3.219 41 V HA 0.410 4.584 4.120 0.091 0.000 0.240 41 V C 0.277 176.533 176.094 0.270 0.000 1.222 41 V CA 0.689 62.988 62.300 -0.003 0.000 1.181 41 V CB 0.923 32.731 31.823 -0.024 0.000 0.941 41 V HN 0.925 nan 8.190 nan 0.000 0.471 42 A N -0.896 122.066 122.820 0.236 0.000 2.566 42 A HA 0.726 5.101 4.320 0.091 0.000 0.297 42 A C -0.768 176.971 177.584 0.258 0.000 1.059 42 A CA -0.059 52.139 52.037 0.268 0.000 0.691 42 A CB 2.029 21.099 19.000 0.117 0.000 1.282 42 A HN 0.010 nan 8.150 nan 0.000 0.401 43 T N 0.539 115.255 114.554 0.270 0.000 3.032 43 T HA 0.625 5.029 4.350 0.091 0.000 0.312 43 T C 0.168 174.974 174.700 0.178 0.000 1.078 43 T CA 0.377 62.627 62.100 0.249 0.000 1.028 43 T CB 1.056 70.177 68.868 0.423 0.000 1.091 43 T HN 1.738 nan 8.240 nan 0.000 0.457 44 G N 3.076 111.944 108.800 0.114 0.000 2.476 44 G HA2 0.620 4.635 3.960 0.091 0.000 0.286 44 G HA3 0.620 4.635 3.960 0.091 0.000 0.286 44 G C -0.379 174.570 174.900 0.081 0.000 1.177 44 G CA -0.654 44.478 45.100 0.054 0.000 0.870 44 G HN 0.835 nan 8.290 nan 0.000 0.528 45 I N 0.989 121.541 120.570 -0.029 0.000 2.306 45 I HA 0.204 4.429 4.170 0.091 0.000 0.288 45 I C 0.167 176.193 176.117 -0.152 0.000 1.036 45 I CA -0.435 60.784 61.300 -0.135 0.000 1.221 45 I CB 1.018 38.724 38.000 -0.489 0.000 1.385 45 I HN 0.351 nan 8.210 nan 0.000 0.472 46 C N 6.276 125.541 119.300 -0.058 0.000 2.366 46 C HA 0.321 4.835 4.460 0.091 0.000 0.345 46 C C 2.099 177.089 174.990 0.000 0.000 1.209 46 C CA -0.577 58.430 59.018 -0.019 0.000 2.050 46 C CB 1.450 29.196 27.740 0.011 0.000 2.359 46 C HN 0.945 nan 8.230 nan 0.000 0.527 47 R N 1.698 122.165 120.500 -0.054 0.000 2.139 47 R HA -0.104 4.291 4.340 0.091 0.000 0.243 47 R C 2.188 178.260 176.300 -0.379 0.000 1.145 47 R CA 2.164 58.151 56.100 -0.189 0.000 0.976 47 R CB -0.092 30.103 30.300 -0.175 0.000 0.866 47 R HN 0.873 nan 8.270 nan 0.000 0.449 48 S N 0.671 116.305 115.700 -0.111 0.000 2.382 48 S HA -0.130 4.394 4.470 0.091 0.000 0.228 48 S C 1.159 175.837 174.600 0.129 0.000 1.027 48 S CA 1.385 59.595 58.200 0.017 0.000 0.991 48 S CB -0.182 63.046 63.200 0.047 0.000 0.823 48 S HN 0.417 nan 8.310 nan 0.000 0.469 49 D N 1.048 121.605 120.400 0.263 0.000 2.144 49 D HA -0.113 4.582 4.640 0.091 0.000 0.199 49 D C 1.561 178.078 176.300 0.361 0.000 0.984 49 D CA 1.045 55.235 54.000 0.317 0.000 0.834 49 D CB -0.370 40.770 40.800 0.567 0.000 0.955 49 D HN 0.329 nan 8.370 nan 0.000 0.465 50 D N -0.023 120.603 120.400 0.376 0.000 2.178 50 D HA -0.116 4.579 4.640 0.091 0.000 0.202 50 D C 1.767 178.174 176.300 0.178 0.000 0.974 50 D CA 0.920 55.128 54.000 0.346 0.000 0.841 50 D CB -0.062 40.898 40.800 0.266 0.000 0.953 50 D HN 0.372 nan 8.370 nan 0.000 0.478 51 H N -1.299 117.853 119.070 0.136 0.000 2.457 51 H HA -0.031 4.579 4.556 0.091 0.000 0.294 51 H C 2.083 177.424 175.328 0.021 0.000 1.064 51 H CA 0.705 56.795 56.048 0.070 0.000 1.330 51 H CB 0.455 30.259 29.762 0.070 0.000 1.395 51 H HN 0.045 nan 8.280 nan 0.000 0.541 52 V N 0.260 120.231 119.914 0.095 0.000 2.358 52 V HA -0.216 3.959 4.120 0.091 0.000 0.246 52 V C 2.357 178.413 176.094 -0.063 0.000 1.047 52 V CA 1.250 63.520 62.300 -0.050 0.000 1.035 52 V CB -0.314 31.345 31.823 -0.273 0.000 0.658 52 V HN 0.254 nan 8.190 nan 0.000 0.452 53 V N 1.146 121.023 119.914 -0.063 0.000 2.261 53 V HA -0.214 3.961 4.120 0.091 0.000 0.246 53 V C 2.506 178.552 176.094 -0.080 0.000 1.047 53 V CA 2.314 64.521 62.300 -0.155 0.000 1.015 53 V CB -0.974 30.709 31.823 -0.233 0.000 0.642 53 V HN 0.743 nan 8.190 nan 0.000 0.446 54 S N 0.122 115.822 115.700 -0.000 0.000 2.603 54 S HA 0.170 4.695 4.470 0.091 0.000 0.229 54 S C 1.666 176.272 174.600 0.010 0.000 0.972 54 S CA 0.739 58.948 58.200 0.016 0.000 0.935 54 S CB -0.109 63.130 63.200 0.065 0.000 0.769 54 S HN 1.270 nan 8.310 nan 0.000 0.536 55 G N 0.483 109.284 108.800 0.001 0.000 2.168 55 G HA2 -0.343 3.672 3.960 0.091 0.000 0.263 55 G HA3 -0.343 3.672 3.960 0.091 0.000 0.263 55 G C 0.767 175.672 174.900 0.007 0.000 0.977 55 G CA 0.717 45.815 45.100 -0.002 0.000 0.659 55 G HN 0.541 nan 8.290 nan 0.000 0.533 56 T N -0.355 114.212 114.554 0.021 0.000 2.701 56 T HA 0.047 4.452 4.350 0.091 0.000 0.263 56 T C 1.369 176.064 174.700 -0.008 0.000 1.040 56 T CA 1.163 63.254 62.100 -0.015 0.000 1.147 56 T CB 0.098 68.928 68.868 -0.064 0.000 0.865 56 T HN 0.405 nan 8.240 nan 0.000 0.426 57 L N 3.350 124.604 121.223 0.052 0.000 2.282 57 L HA 0.342 4.737 4.340 0.091 0.000 0.287 57 L C -0.848 176.063 176.870 0.068 0.000 1.075 57 L CA -0.591 54.297 54.840 0.079 0.000 0.839 57 L CB 0.420 42.580 42.059 0.168 0.000 1.219 57 L HN -0.045 nan 8.230 nan 0.000 0.434 58 V N 4.413 124.356 119.914 0.048 0.000 2.446 58 V HA 0.203 4.377 4.120 0.091 0.000 0.276 58 V C 0.515 176.643 176.094 0.057 0.000 1.030 58 V CA 0.293 62.615 62.300 0.036 0.000 1.033 58 V CB 0.580 32.415 31.823 0.020 0.000 0.993 58 V HN 0.819 nan 8.190 nan 0.000 0.477 59 T N 6.158 120.737 114.554 0.043 0.000 2.923 59 T HA 0.491 4.896 4.350 0.091 0.000 0.311 59 T C -2.910 171.766 174.700 -0.039 0.000 1.183 59 T CA -1.390 60.742 62.100 0.055 0.000 1.020 59 T CB 2.113 71.100 68.868 0.198 0.000 1.165 59 T HN 0.418 nan 8.240 nan 0.000 0.482 60 P HA 0.314 nan 4.420 nan 0.000 0.264 60 P C -1.006 176.132 177.300 -0.269 0.000 1.183 60 P CA 0.055 62.925 63.100 -0.383 0.000 0.763 60 P CB 0.272 31.397 31.700 -0.958 0.000 0.807 61 L N 4.945 126.116 121.223 -0.086 0.000 2.341 61 L HA 0.578 4.973 4.340 0.091 0.000 0.267 61 L C -1.938 175.073 176.870 0.235 0.000 1.009 61 L CA -2.381 52.505 54.840 0.078 0.000 0.819 61 L CB 1.739 43.821 42.059 0.037 0.000 1.323 61 L HN 0.277 nan 8.230 nan 0.000 0.425 62 P HA 0.198 nan 4.420 nan 0.000 0.272 62 P C -1.039 176.314 177.300 0.088 0.000 1.230 62 P CA -0.157 62.996 63.100 0.089 0.000 0.788 62 P CB 2.227 33.935 31.700 0.012 0.000 0.949 63 V N 1.761 121.642 119.914 -0.054 0.000 3.216 63 V HA 0.437 4.612 4.120 0.091 0.000 0.302 63 V C -1.067 174.965 176.094 -0.103 0.000 1.286 63 V CA -1.037 61.259 62.300 -0.006 0.000 1.048 63 V CB 2.359 34.205 31.823 0.037 0.000 1.081 63 V HN 0.364 nan 8.190 nan 0.000 0.442 64 I N 4.495 125.008 120.570 -0.096 0.000 2.371 64 I HA 0.604 4.828 4.170 0.091 0.000 0.282 64 I C 0.710 176.826 176.117 -0.003 0.000 1.031 64 I CA -0.198 61.026 61.300 -0.128 0.000 1.180 64 I CB 1.358 39.086 38.000 -0.453 0.000 1.336 64 I HN 0.834 nan 8.210 nan 0.000 0.467 65 A N 4.789 127.615 122.820 0.009 0.000 2.372 65 A HA 0.815 5.190 4.320 0.091 0.000 0.271 65 A C 0.650 177.903 177.584 -0.551 0.000 1.470 65 A CA 0.278 52.195 52.037 -0.200 0.000 0.827 65 A CB -0.240 18.644 19.000 -0.193 0.000 1.405 65 A HN 1.027 nan 8.150 nan 0.000 0.536 66 G N -1.809 106.468 108.800 -0.872 0.000 3.322 66 G HA2 0.167 4.182 3.960 0.091 0.000 0.686 66 G HA3 0.167 4.182 3.960 0.091 0.000 0.686 66 G C -0.222 174.602 174.900 -0.127 0.000 1.015 66 G CA 0.358 44.755 45.100 -1.172 0.000 0.826 66 G HN 2.139 nan 8.290 nan 0.000 0.538 67 H N 0.257 119.264 119.070 -0.105 0.000 3.650 67 H HA 0.316 4.926 4.556 0.089 0.000 0.260 67 H C 0.213 175.580 175.328 0.066 0.000 1.194 67 H CA 0.456 56.500 56.048 -0.007 0.000 1.135 67 H CB 0.882 30.578 29.762 -0.110 0.000 1.612 67 H HN 0.603 nan 8.280 nan 0.000 0.703 68 E N 1.543 121.546 120.200 -0.329 0.000 2.101 68 E HA 0.621 5.026 4.350 0.091 0.000 0.260 68 E C -1.121 175.478 176.600 -0.001 0.000 0.897 68 E CA -0.539 55.789 56.400 -0.121 0.000 0.744 68 E CB 0.892 30.475 29.700 -0.195 0.000 1.140 68 E HN 0.500 nan 8.360 nan 0.000 0.419 69 A N 2.779 125.626 122.820 0.046 0.000 2.557 69 A HA 0.915 5.290 4.320 0.091 0.000 0.292 69 A C -1.669 175.937 177.584 0.036 0.000 1.139 69 A CA -0.191 51.881 52.037 0.058 0.000 0.665 69 A CB 1.482 20.522 19.000 0.067 0.000 1.285 69 A HN 0.618 nan 8.150 nan 0.000 0.433 70 A N -1.149 121.682 122.820 0.019 0.000 2.574 70 A HA 0.944 5.319 4.320 0.091 0.000 0.297 70 A C -0.142 177.416 177.584 -0.043 0.000 1.062 70 A CA 0.197 52.231 52.037 -0.006 0.000 0.686 70 A CB 1.289 20.287 19.000 -0.003 0.000 1.285 70 A HN 2.591 nan 8.150 nan 0.000 0.403 71 G N -0.034 108.730 108.800 -0.060 0.000 2.634 71 G HA2 0.580 4.595 3.960 0.091 0.000 0.309 71 G HA3 0.580 4.595 3.960 0.091 0.000 0.309 71 G C -1.755 173.097 174.900 -0.079 0.000 1.299 71 G CA -0.507 44.529 45.100 -0.107 0.000 0.798 71 G HN 0.693 nan 8.290 nan 0.000 0.490 72 I N 1.231 121.741 120.570 -0.101 0.000 2.436 72 I HA 0.344 4.568 4.170 0.091 0.000 0.289 72 I C 0.253 176.343 176.117 -0.045 0.000 1.010 72 I CA -0.801 60.463 61.300 -0.061 0.000 1.098 72 I CB 1.389 39.356 38.000 -0.055 0.000 1.266 72 I HN 0.152 nan 8.210 nan 0.000 0.434 73 V N 6.833 126.737 119.914 -0.017 0.000 2.493 73 V HA -0.056 4.119 4.120 0.091 0.000 0.292 73 V C 1.406 177.515 176.094 0.025 0.000 1.016 73 V CA 0.154 62.456 62.300 0.004 0.000 1.097 73 V CB 0.416 32.242 31.823 0.004 0.000 0.947 73 V HN 0.927 nan 8.190 nan 0.000 0.479 74 E N 3.805 124.042 120.200 0.062 0.000 2.276 74 E HA 0.111 4.515 4.350 0.091 0.000 0.193 74 E C 0.629 177.258 176.600 0.048 0.000 0.983 74 E CA 0.653 57.106 56.400 0.089 0.000 0.861 74 E CB 0.291 30.118 29.700 0.212 0.000 0.817 74 E HN 0.728 nan 8.360 nan 0.000 0.485 75 S N -0.320 115.401 115.700 0.034 0.000 2.595 75 S HA 0.569 5.094 4.470 0.091 0.000 0.270 75 S C -0.913 173.687 174.600 0.000 0.000 1.145 75 S CA -0.774 57.432 58.200 0.009 0.000 0.825 75 S CB 0.274 63.473 63.200 -0.002 0.000 1.107 75 S HN 0.544 nan 8.310 nan 0.000 0.461 76 I N -0.660 119.902 120.570 -0.013 0.000 2.785 76 I HA 0.925 5.149 4.170 0.091 0.000 0.302 76 I C 0.382 176.475 176.117 -0.041 0.000 1.069 76 I CA -1.139 60.148 61.300 -0.023 0.000 1.045 76 I CB 1.655 39.641 38.000 -0.022 0.000 1.236 76 I HN 0.875 nan 8.210 nan 0.000 0.429 77 G N 2.646 111.413 108.800 -0.055 0.000 2.547 77 G HA2 0.372 4.386 3.960 0.091 0.000 0.291 77 G HA3 0.372 4.386 3.960 0.091 0.000 0.291 77 G C -0.452 174.374 174.900 -0.123 0.000 1.211 77 G CA -0.687 44.366 45.100 -0.079 0.000 0.950 77 G HN 0.885 nan 8.290 nan 0.000 0.504 78 E N -0.795 119.318 120.200 -0.146 0.000 2.414 78 E HA 0.364 4.769 4.350 0.091 0.000 0.263 78 E C 0.979 177.360 176.600 -0.366 0.000 1.000 78 E CA 0.137 56.426 56.400 -0.184 0.000 0.914 78 E CB 0.591 30.209 29.700 -0.138 0.000 0.948 78 E HN 1.251 nan 8.360 nan 0.000 0.444 79 G N 1.885 110.502 108.800 -0.304 0.000 2.241 79 G HA2 -0.299 3.716 3.960 0.091 0.000 0.244 79 G HA3 -0.299 3.716 3.960 0.091 0.000 0.244 79 G C 0.300 175.083 174.900 -0.194 0.000 0.998 79 G CA -0.005 44.853 45.100 -0.403 0.000 0.621 79 G HN 0.526 nan 8.290 nan 0.000 0.519 80 V N 2.389 122.213 119.914 -0.151 0.000 2.529 80 V HA 0.424 4.598 4.120 0.091 0.000 0.292 80 V C 1.641 177.738 176.094 0.005 0.000 1.028 80 V CA 1.619 63.911 62.300 -0.013 0.000 1.074 80 V CB 1.074 32.882 31.823 -0.025 0.000 0.958 80 V HN 0.835 nan 8.190 nan 0.000 0.481 81 T N -1.050 113.525 114.554 0.035 0.000 2.954 81 T HA -0.044 4.361 4.350 0.091 0.000 0.252 81 T C 1.522 176.233 174.700 0.019 0.000 0.983 81 T CA 0.518 62.632 62.100 0.024 0.000 0.941 81 T CB 0.128 69.016 68.868 0.033 0.000 1.141 81 T HN 0.686 nan 8.240 nan 0.000 0.500 82 T N 1.206 115.774 114.554 0.023 0.000 3.043 82 T HA 0.311 4.715 4.350 0.091 0.000 0.263 82 T C 0.763 175.470 174.700 0.011 0.000 1.094 82 T CA 0.576 62.685 62.100 0.016 0.000 1.127 82 T CB -0.576 68.302 68.868 0.017 0.000 0.905 82 T HN 0.663 nan 8.240 nan 0.000 0.490 83 V N -2.111 117.808 119.914 0.009 0.000 3.102 83 V HA 0.842 5.017 4.120 0.091 0.000 0.312 83 V C -1.210 174.885 176.094 0.002 0.000 1.135 83 V CA -1.748 60.555 62.300 0.005 0.000 1.022 83 V CB 2.223 34.048 31.823 0.004 0.000 1.056 83 V HN 0.240 nan 8.190 nan 0.000 0.436 84 R N 0.921 121.421 120.500 0.001 0.000 2.774 84 R HA 0.595 4.990 4.340 0.091 0.000 0.272 84 R C -3.037 173.263 176.300 0.001 0.000 1.000 84 R CA -2.012 54.088 56.100 -0.001 0.000 0.906 84 R CB 2.474 32.774 30.300 -0.001 0.000 1.227 84 R HN 0.503 nan 8.270 nan 0.000 0.468 85 P HA -0.029 nan 4.420 nan 0.000 0.264 85 P C 0.523 177.826 177.300 0.005 0.000 1.183 85 P CA 1.309 64.412 63.100 0.006 0.000 0.763 85 P CB 0.567 32.270 31.700 0.005 0.000 0.807 86 G N 2.026 110.829 108.800 0.006 0.000 2.258 86 G HA2 -0.193 3.822 3.960 0.091 0.000 0.233 86 G HA3 -0.193 3.822 3.960 0.091 0.000 0.233 86 G C -0.017 174.881 174.900 -0.002 0.000 1.006 86 G CA -0.309 44.792 45.100 0.002 0.000 0.620 86 G HN 0.502 nan 8.290 nan 0.000 0.511 87 D N 1.699 122.098 120.400 -0.002 0.000 2.424 87 D HA 0.384 5.079 4.640 0.091 0.000 0.244 87 D C 0.722 177.018 176.300 -0.007 0.000 1.134 87 D CA 0.354 54.352 54.000 -0.003 0.000 0.881 87 D CB 0.705 41.505 40.800 -0.001 0.000 1.191 87 D HN 0.345 nan 8.370 nan 0.000 0.445 88 K N 1.041 121.437 120.400 -0.006 0.000 2.276 88 K HA 0.372 4.747 4.320 0.091 0.000 0.283 88 K C -0.090 176.505 176.600 -0.007 0.000 1.044 88 K CA -0.544 55.737 56.287 -0.010 0.000 0.944 88 K CB 1.066 33.563 32.500 -0.004 0.000 1.012 88 K HN 0.276 nan 8.250 nan 0.000 0.472 89 V N 0.214 120.120 119.914 -0.012 0.000 3.160 89 V HA 0.647 4.822 4.120 0.091 0.000 0.310 89 V C -0.700 175.392 176.094 -0.005 0.000 1.181 89 V CA -1.138 61.158 62.300 -0.006 0.000 1.047 89 V CB 1.882 33.701 31.823 -0.007 0.000 1.068 89 V HN 0.619 nan 8.190 nan 0.000 0.441 90 I N 2.642 123.215 120.570 0.005 0.000 2.478 90 I HA 0.481 4.706 4.170 0.091 0.000 0.287 90 I C -2.638 173.485 176.117 0.010 0.000 1.042 90 I CA -2.024 59.285 61.300 0.015 0.000 1.067 90 I CB 2.978 40.999 38.000 0.036 0.000 1.233 90 I HN 0.532 nan 8.210 nan 0.000 0.431 91 P HA 0.175 nan 4.420 nan 0.000 0.271 91 P C -1.028 176.261 177.300 -0.018 0.000 1.216 91 P CA -0.118 62.988 63.100 0.009 0.000 0.776 91 P CB 0.816 32.537 31.700 0.035 0.000 0.881 92 L N 4.346 125.522 121.223 -0.078 0.000 2.283 92 L HA 0.311 4.705 4.340 0.091 0.000 0.281 92 L C 1.684 178.415 176.870 -0.231 0.000 1.033 92 L CA -0.746 53.952 54.840 -0.237 0.000 0.848 92 L CB 0.177 42.089 42.059 -0.245 0.000 1.226 92 L HN 0.344 nan 8.230 nan 0.000 0.429 93 F N 0.254 120.079 119.950 -0.208 0.000 2.333 93 F HA -0.018 4.564 4.527 0.092 0.000 0.300 93 F C 0.776 176.473 175.800 -0.173 0.000 1.083 93 F CA 0.268 58.162 58.000 -0.175 0.000 1.395 93 F CB -0.501 38.418 39.000 -0.134 0.000 1.056 93 F HN 0.260 nan 8.300 nan 0.000 0.529 94 T N 3.935 117.993 114.554 -0.827 0.000 2.821 94 T HA 0.373 4.778 4.350 0.091 0.000 0.307 94 T C -2.495 172.004 174.700 -0.335 0.000 1.034 94 T CA -1.488 60.319 62.100 -0.488 0.000 0.953 94 T CB 1.506 70.019 68.868 -0.592 0.000 0.968 94 T HN -0.129 nan 8.240 nan 0.000 0.462 95 P HA 0.228 nan 4.420 nan 0.000 0.273 95 P C -0.566 176.680 177.300 -0.090 0.000 1.250 95 P CA -0.499 62.523 63.100 -0.130 0.000 0.793 95 P CB 0.532 32.169 31.700 -0.106 0.000 1.011 96 Q N 0.361 120.123 119.800 -0.063 0.000 3.255 96 Q HA 0.207 4.601 4.340 0.091 0.000 0.231 96 Q C 0.380 176.360 176.000 -0.033 0.000 0.935 96 Q CA -0.356 55.429 55.803 -0.030 0.000 0.714 96 Q CB -0.356 28.381 28.738 -0.002 0.000 1.345 96 Q HN 0.644 nan 8.270 nan 0.000 0.463 97 C N 0.267 119.540 119.300 -0.044 0.000 2.432 97 C HA 0.337 4.852 4.460 0.091 0.000 0.280 97 C C 1.750 176.719 174.990 -0.036 0.000 1.353 97 C CA 0.830 59.819 59.018 -0.049 0.000 1.766 97 C CB -1.076 26.626 27.740 -0.063 0.000 1.924 97 C HN 1.039 nan 8.230 nan 0.000 0.509 98 G N 0.699 109.487 108.800 -0.021 0.000 2.184 98 G HA2 -0.313 3.702 3.960 0.091 0.000 0.264 98 G HA3 -0.313 3.702 3.960 0.091 0.000 0.264 98 G C 0.897 175.789 174.900 -0.012 0.000 0.975 98 G CA 0.958 46.053 45.100 -0.008 0.000 0.642 98 G HN 0.658 nan 8.290 nan 0.000 0.536 99 K N -0.614 119.772 120.400 -0.023 0.000 2.350 99 K HA 0.238 4.613 4.320 0.091 0.000 0.196 99 K C 1.989 178.578 176.600 -0.019 0.000 1.084 99 K CA 0.529 56.802 56.287 -0.023 0.000 0.967 99 K CB 0.218 32.697 32.500 -0.036 0.000 0.950 99 K HN 0.710 nan 8.250 nan 0.000 0.512 100 C N 1.104 120.389 119.300 -0.025 0.000 2.705 100 C HA 0.233 4.747 4.460 0.091 0.000 0.365 100 C C 1.745 176.735 174.990 -0.001 0.000 1.353 100 C CA -0.808 58.196 59.018 -0.024 0.000 2.339 100 C CB 0.493 28.205 27.740 -0.045 0.000 2.576 100 C HN 0.414 nan 8.230 nan 0.000 0.716 101 R N 0.851 121.353 120.500 0.003 0.000 2.117 101 R HA -0.106 4.289 4.340 0.091 0.000 0.243 101 R C 2.030 178.368 176.300 0.064 0.000 1.143 101 R CA 1.754 57.874 56.100 0.033 0.000 0.968 101 R CB -0.783 29.531 30.300 0.024 0.000 0.863 101 R HN 0.761 nan 8.270 nan 0.000 0.444 102 V N 0.458 120.390 119.914 0.030 0.000 2.307 102 V HA -0.282 3.892 4.120 0.091 0.000 0.245 102 V C 2.524 178.666 176.094 0.080 0.000 1.045 102 V CA 1.622 63.949 62.300 0.045 0.000 1.024 102 V CB -0.479 31.345 31.823 0.002 0.000 0.651 102 V HN 0.462 nan 8.190 nan 0.000 0.449 103 C N 0.008 119.335 119.300 0.045 0.000 2.422 103 C HA -0.121 4.394 4.460 0.091 0.000 0.279 103 C C 2.599 177.625 174.990 0.060 0.000 1.305 103 C CA 0.882 59.929 59.018 0.047 0.000 1.757 103 C CB -1.044 26.706 27.740 0.016 0.000 1.962 103 C HN 0.539 nan 8.230 nan 0.000 0.499 104 K N -0.706 119.729 120.400 0.059 0.000 2.418 104 K HA -0.016 4.359 4.320 0.091 0.000 0.195 104 K C 0.741 177.377 176.600 0.061 0.000 1.035 104 K CA 0.237 56.553 56.287 0.048 0.000 1.003 104 K CB -0.104 32.415 32.500 0.031 0.000 0.793 104 K HN 0.597 nan 8.250 nan 0.000 0.494 105 H N 2.528 121.608 119.070 0.017 0.000 2.620 105 H HA 0.069 4.680 4.556 0.091 0.000 0.313 105 H C -1.792 173.553 175.328 0.028 0.000 1.075 105 H CA -1.937 54.123 56.048 0.021 0.000 1.397 105 H CB 1.563 31.338 29.762 0.022 0.000 1.446 105 H HN -0.104 nan 8.280 nan 0.000 0.493 106 P HA -0.125 nan 4.420 nan 0.000 0.223 106 P C 0.625 177.997 177.300 0.120 0.000 1.144 106 P CA 1.020 64.110 63.100 -0.016 0.000 0.783 106 P CB 0.624 32.260 31.700 -0.107 0.000 0.771 107 E N -0.575 119.834 120.200 0.348 0.000 2.511 107 E HA 0.241 4.646 4.350 0.091 0.000 0.209 107 E C 0.960 177.672 176.600 0.186 0.000 0.986 107 E CA -0.082 56.475 56.400 0.262 0.000 0.974 107 E CB 0.023 29.884 29.700 0.269 0.000 1.030 107 E HN 0.137 nan 8.360 nan 0.000 0.490 108 G N 0.617 109.551 108.800 0.222 0.000 2.389 108 G HA2 0.337 4.352 3.960 0.091 0.000 0.328 108 G HA3 0.337 4.352 3.960 0.091 0.000 0.328 108 G C 0.336 175.312 174.900 0.126 0.000 1.133 108 G CA -0.319 44.844 45.100 0.106 0.000 0.891 108 G HN 0.181 nan 8.290 nan 0.000 0.485 109 N N 0.020 118.802 118.700 0.137 0.000 2.028 109 N HA 0.007 4.801 4.740 0.091 0.000 0.230 109 N C -0.084 175.548 175.510 0.203 0.000 1.354 109 N CA -0.352 52.794 53.050 0.159 0.000 0.855 109 N CB 0.276 38.870 38.487 0.178 0.000 1.111 109 N HN 0.296 nan 8.380 nan 0.000 0.480 110 F N 3.780 123.738 119.950 0.014 0.000 2.678 110 F HA 0.284 4.865 4.527 0.090 0.000 0.358 110 F C 0.528 176.318 175.800 -0.016 0.000 1.256 110 F CA -1.644 56.354 58.000 -0.004 0.000 1.278 110 F CB -1.089 37.909 39.000 -0.002 0.000 1.681 110 F HN 0.118 nan 8.300 nan 0.000 0.661 111 C N 5.958 125.219 119.300 -0.064 0.000 2.437 111 C HA -0.061 4.453 4.460 0.091 0.000 0.399 111 C C 2.095 176.892 174.990 -0.322 0.000 1.478 111 C CA -0.277 58.650 59.018 -0.152 0.000 1.538 111 C CB -1.039 26.640 27.740 -0.102 0.000 2.506 111 C HN 0.848 nan 8.230 nan 0.000 0.603 112 L N 4.740 125.814 121.223 -0.247 0.000 2.450 112 L HA -0.074 4.321 4.340 0.091 0.000 0.224 112 L C 2.143 178.878 176.870 -0.224 0.000 1.149 112 L CA 1.090 55.773 54.840 -0.261 0.000 0.816 112 L CB -0.465 41.500 42.059 -0.157 0.000 0.932 112 L HN 0.695 nan 8.230 nan 0.000 0.449 113 K N 0.743 121.029 120.400 -0.189 0.000 2.458 113 K HA 0.054 4.429 4.320 0.091 0.000 0.194 113 K C 0.241 176.749 176.600 -0.154 0.000 1.024 113 K CA -0.093 56.107 56.287 -0.145 0.000 1.108 113 K CB -0.626 31.807 32.500 -0.111 0.000 0.846 113 K HN 0.510 nan 8.250 nan 0.000 0.518 114 N N 0.345 118.909 118.700 -0.227 0.000 2.415 114 N HA -0.069 4.726 4.740 0.091 0.000 0.248 114 N C 0.071 175.511 175.510 -0.115 0.000 1.271 114 N CA -0.031 52.910 53.050 -0.181 0.000 0.913 114 N CB 0.623 38.939 38.487 -0.284 0.000 1.129 114 N HN -0.227 nan 8.380 nan 0.000 0.444 115 D N 0.183 120.551 120.400 -0.054 0.000 2.501 115 D HA 0.166 4.861 4.640 0.091 0.000 0.226 115 D C 0.618 176.920 176.300 0.004 0.000 1.198 115 D CA -0.136 53.846 54.000 -0.030 0.000 0.830 115 D CB -0.059 40.722 40.800 -0.030 0.000 1.014 115 D HN 0.585 nan 8.370 nan 0.000 0.496 116 L N -0.691 120.567 121.223 0.058 0.000 2.200 116 L HA 0.012 4.407 4.340 0.091 0.000 0.200 116 L C 1.904 178.863 176.870 0.149 0.000 1.072 116 L CA 0.481 55.400 54.840 0.131 0.000 0.787 116 L CB -0.081 42.153 42.059 0.292 0.000 0.957 116 L HN 0.012 nan 8.230 nan 0.000 0.459 117 S N -0.116 115.684 115.700 0.166 0.000 2.351 117 S HA -0.068 4.456 4.470 0.091 0.000 0.220 117 S C 0.969 175.608 174.600 0.065 0.000 1.035 117 S CA 1.187 59.466 58.200 0.131 0.000 1.031 117 S CB -0.004 63.244 63.200 0.079 0.000 0.928 117 S HN 0.246 nan 8.310 nan 0.000 0.433 118 M N 1.496 121.116 119.600 0.033 0.000 1.986 118 M HA 0.363 4.898 4.480 0.091 0.000 0.247 118 M C -3.036 173.277 176.300 0.021 0.000 0.851 118 M CA -2.526 52.787 55.300 0.022 0.000 0.785 118 M CB 0.733 33.338 32.600 0.008 0.000 1.554 118 M HN -0.126 nan 8.290 nan 0.000 0.361 119 P HA 0.109 nan 4.420 nan 0.000 0.260 119 P C 0.467 177.784 177.300 0.028 0.000 1.185 119 P CA 0.367 63.491 63.100 0.041 0.000 0.763 119 P CB 0.712 32.454 31.700 0.069 0.000 0.776 120 R N 2.609 123.131 120.500 0.038 0.000 2.250 120 R HA 0.193 4.588 4.340 0.091 0.000 0.194 120 R C 1.147 177.504 176.300 0.096 0.000 0.927 120 R CA 0.492 56.622 56.100 0.050 0.000 1.052 120 R CB 0.053 30.382 30.300 0.049 0.000 1.055 120 R HN 0.729 nan 8.270 nan 0.000 0.537 121 G N 2.470 111.345 108.800 0.126 0.000 2.272 121 G HA2 -0.284 3.731 3.960 0.091 0.000 0.280 121 G HA3 -0.284 3.731 3.960 0.091 0.000 0.280 121 G C 0.090 175.208 174.900 0.363 0.000 1.067 121 G CA 0.815 46.062 45.100 0.245 0.000 0.902 121 G HN 0.476 nan 8.290 nan 0.000 0.500 122 T N -3.792 110.879 114.554 0.195 0.000 2.696 122 T HA 0.792 5.197 4.350 0.091 0.000 0.291 122 T C 0.454 175.053 174.700 -0.168 0.000 1.095 122 T CA -1.103 61.041 62.100 0.073 0.000 1.026 122 T CB 1.539 70.450 68.868 0.071 0.000 1.390 122 T HN 0.176 nan 8.240 nan 0.000 0.513 123 M N 1.297 120.706 119.600 -0.318 0.000 2.197 123 M HA 0.281 4.815 4.480 0.091 0.000 0.305 123 M C 1.606 177.819 176.300 -0.145 0.000 1.162 123 M CA -0.435 54.677 55.300 -0.313 0.000 1.099 123 M CB 0.575 32.985 32.600 -0.316 0.000 1.430 123 M HN 0.719 nan 8.290 nan 0.000 0.481 124 Q N 1.117 120.848 119.800 -0.114 0.000 2.297 124 Q HA -0.183 4.212 4.340 0.091 0.000 0.208 124 Q C 0.913 176.877 176.000 -0.059 0.000 0.981 124 Q CA 1.597 57.354 55.803 -0.076 0.000 0.876 124 Q CB -0.459 28.237 28.738 -0.070 0.000 0.921 124 Q HN 0.701 nan 8.270 nan 0.000 0.446 125 D N -1.548 118.816 120.400 -0.061 0.000 2.328 125 D HA 0.058 4.752 4.640 0.091 0.000 0.226 125 D C 1.103 177.385 176.300 -0.030 0.000 1.066 125 D CA 0.757 54.732 54.000 -0.041 0.000 0.861 125 D CB -0.132 40.647 40.800 -0.035 0.000 0.912 125 D HN 0.238 nan 8.370 nan 0.000 0.521 126 G N -0.191 108.591 108.800 -0.030 0.000 2.179 126 G HA2 -0.271 3.744 3.960 0.091 0.000 0.260 126 G HA3 -0.271 3.744 3.960 0.091 0.000 0.260 126 G C 0.503 175.408 174.900 0.008 0.000 0.977 126 G CA 0.781 45.879 45.100 -0.003 0.000 0.641 126 G HN 0.856 nan 8.290 nan 0.000 0.533 127 T N -2.352 112.193 114.554 -0.016 0.000 2.938 127 T HA 0.776 5.181 4.350 0.091 0.000 0.285 127 T C -0.008 174.686 174.700 -0.009 0.000 1.028 127 T CA 0.362 62.459 62.100 -0.004 0.000 1.005 127 T CB 2.198 71.059 68.868 -0.012 0.000 1.157 127 T HN 1.149 nan 8.240 nan 0.000 0.550 128 S N -1.017 114.708 115.700 0.042 0.000 2.568 128 S HA 0.506 5.031 4.470 0.091 0.000 0.302 128 S C 0.435 175.088 174.600 0.089 0.000 1.082 128 S CA -0.960 57.333 58.200 0.155 0.000 1.009 128 S CB 1.137 64.450 63.200 0.189 0.000 1.069 128 S HN 0.654 nan 8.310 nan 0.000 0.500 129 R N 1.582 122.150 120.500 0.113 0.000 2.397 129 R HA 0.245 4.640 4.340 0.091 0.000 0.241 129 R C -0.990 175.165 176.300 -0.241 0.000 0.914 129 R CA 0.184 56.194 56.100 -0.151 0.000 1.071 129 R CB -0.287 29.849 30.300 -0.273 0.000 1.116 129 R HN 0.496 nan 8.270 nan 0.000 0.524 130 F N 0.886 120.850 119.950 0.025 0.000 2.469 130 F HA 0.396 4.983 4.527 0.101 0.000 0.332 130 F C 0.654 176.440 175.800 -0.024 0.000 1.103 130 F CA -0.959 57.013 58.000 -0.048 0.000 0.979 130 F CB 1.887 40.792 39.000 -0.158 0.000 1.137 130 F HN -0.194 nan 8.300 nan 0.000 0.463 131 T N -0.908 113.770 114.554 0.206 0.000 2.993 131 T HA 0.475 4.880 4.350 0.091 0.000 0.312 131 T C -1.499 173.277 174.700 0.127 0.000 1.115 131 T CA -0.821 61.357 62.100 0.131 0.000 1.027 131 T CB 1.100 70.027 68.868 0.099 0.000 1.116 131 T HN 0.811 nan 8.240 nan 0.000 0.464 132 C N 4.128 123.516 119.300 0.146 0.000 2.356 132 C HA 0.769 5.283 4.460 0.091 0.000 0.324 132 C C 0.574 175.692 174.990 0.214 0.000 1.167 132 C CA -0.314 58.820 59.018 0.194 0.000 1.420 132 C CB -1.114 26.785 27.740 0.265 0.000 2.036 132 C HN 1.175 nan 8.230 nan 0.000 0.435 133 R N 3.724 124.311 120.500 0.146 0.000 3.418 133 R HA -0.121 4.274 4.340 0.091 0.000 0.274 133 R C 1.105 177.459 176.300 0.090 0.000 1.108 133 R CA 1.391 57.554 56.100 0.105 0.000 0.741 133 R CB -1.678 28.680 30.300 0.097 0.000 1.223 133 R HN 2.165 nan 8.270 nan 0.000 0.434 134 G N -0.814 108.037 108.800 0.086 0.000 2.189 134 G HA2 -0.428 3.587 3.960 0.091 0.000 0.267 134 G HA3 -0.428 3.587 3.960 0.091 0.000 0.267 134 G C 0.122 175.070 174.900 0.080 0.000 0.975 134 G CA 0.753 45.895 45.100 0.070 0.000 0.644 134 G HN 0.460 nan 8.290 nan 0.000 0.537 135 K N 1.107 121.575 120.400 0.113 0.000 2.240 135 K HA 0.517 4.892 4.320 0.091 0.000 0.271 135 K C -2.591 174.081 176.600 0.120 0.000 1.018 135 K CA -2.333 54.031 56.287 0.128 0.000 0.874 135 K CB 1.508 34.121 32.500 0.190 0.000 1.098 135 K HN -0.044 nan 8.250 nan 0.000 0.458 136 P HA -0.001 nan 4.420 nan 0.000 0.264 136 P C -0.844 176.453 177.300 -0.005 0.000 1.193 136 P CA 0.057 63.175 63.100 0.030 0.000 0.763 136 P CB 0.414 32.103 31.700 -0.017 0.000 0.810 137 I N 3.284 123.859 120.570 0.008 0.000 2.433 137 I HA 0.281 4.505 4.170 0.091 0.000 0.292 137 I C 0.739 176.876 176.117 0.033 0.000 1.001 137 I CA -0.785 60.498 61.300 -0.027 0.000 1.119 137 I CB 0.983 38.927 38.000 -0.094 0.000 1.289 137 I HN 0.438 nan 8.210 nan 0.000 0.438 138 H N 4.446 123.587 119.070 0.119 0.000 2.679 138 H HA 0.243 4.852 4.556 0.089 0.000 0.369 138 H C 0.267 175.743 175.328 0.246 0.000 1.178 138 H CA 0.349 56.522 56.048 0.207 0.000 1.419 138 H CB 0.678 30.538 29.762 0.164 0.000 1.458 138 H HN 0.420 nan 8.280 nan 0.000 0.605 139 H N 0.451 119.768 119.070 0.412 0.000 2.497 139 H HA 0.187 4.801 4.556 0.097 0.000 0.348 139 H C -0.848 174.705 175.328 0.375 0.000 1.335 139 H CA -0.270 56.020 56.048 0.404 0.000 1.395 139 H CB 1.239 31.173 29.762 0.287 0.000 1.658 139 H HN 0.374 nan 8.280 nan 0.000 0.613 140 F N 1.219 121.332 119.950 0.271 0.000 2.579 140 F HA 0.191 4.775 4.527 0.095 0.000 0.325 140 F C -0.138 175.743 175.800 0.135 0.000 1.162 140 F CA -0.805 57.284 58.000 0.147 0.000 0.946 140 F CB 0.130 39.174 39.000 0.073 0.000 1.211 140 F HN 0.538 nan 8.300 nan 0.000 0.447 141 L N 6.075 127.041 121.223 -0.428 0.000 3.839 141 L HA -0.278 4.117 4.340 0.091 0.000 0.416 141 L C 1.191 177.998 176.870 -0.106 0.000 1.195 141 L CA 0.946 55.558 54.840 -0.380 0.000 0.946 141 L CB -1.792 39.849 42.059 -0.696 0.000 1.891 141 L HN 1.222 nan 8.230 nan 0.000 0.963 142 G N -0.922 107.876 108.800 -0.003 0.000 2.203 142 G HA2 -0.396 3.618 3.960 0.091 0.000 0.263 142 G HA3 -0.396 3.618 3.960 0.091 0.000 0.263 142 G C 0.705 175.655 174.900 0.084 0.000 1.012 142 G CA 1.490 46.607 45.100 0.028 0.000 0.749 142 G HN 0.708 nan 8.290 nan 0.000 0.512 143 T N -4.917 109.717 114.554 0.134 0.000 3.330 143 T HA 0.460 4.865 4.350 0.091 0.000 0.240 143 T C 1.186 176.024 174.700 0.230 0.000 0.988 143 T CA 1.106 63.298 62.100 0.154 0.000 1.253 143 T CB 0.184 69.127 68.868 0.125 0.000 1.163 143 T HN 1.328 nan 8.240 nan 0.000 0.382 144 S N 2.020 117.866 115.700 0.243 0.000 3.527 144 S HA -0.135 4.389 4.470 0.091 0.000 0.409 144 S C 0.908 175.576 174.600 0.113 0.000 0.900 144 S CA 0.701 59.023 58.200 0.204 0.000 1.320 144 S CB -1.859 61.529 63.200 0.313 0.000 0.915 144 S HN 1.094 nan 8.310 nan 0.000 0.575 145 T N -2.440 112.126 114.554 0.020 0.000 3.129 145 T HA 0.184 4.589 4.350 0.091 0.000 0.251 145 T C 0.501 175.339 174.700 0.231 0.000 1.117 145 T CA 0.115 62.248 62.100 0.054 0.000 1.034 145 T CB -0.232 68.662 68.868 0.043 0.000 0.968 145 T HN 0.357 nan 8.240 nan 0.000 0.526 146 F N 2.866 122.880 119.950 0.106 0.000 2.833 146 F HA 0.651 5.231 4.527 0.087 0.000 0.327 146 F C 0.821 176.682 175.800 0.102 0.000 1.184 146 F CA -1.498 56.614 58.000 0.186 0.000 1.328 146 F CB -1.277 37.793 39.000 0.116 0.000 1.440 146 F HN 0.183 nan 8.300 nan 0.000 0.569 147 S N -0.672 115.062 115.700 0.057 0.000 2.550 147 S HA 0.295 4.820 4.470 0.091 0.000 0.270 147 S C 0.610 175.008 174.600 -0.338 0.000 1.145 147 S CA -0.506 57.644 58.200 -0.083 0.000 0.852 147 S CB 1.491 64.656 63.200 -0.059 0.000 1.119 147 S HN 0.364 nan 8.310 nan 0.000 0.465 148 Q N 0.683 120.337 119.800 -0.245 0.000 2.291 148 Q HA 0.056 4.450 4.340 0.091 0.000 0.205 148 Q C -0.783 174.874 176.000 -0.573 0.000 0.970 148 Q CA 1.229 56.772 55.803 -0.433 0.000 0.876 148 Q CB 0.100 28.823 28.738 -0.026 0.000 0.935 148 Q HN 0.625 nan 8.270 nan 0.000 0.455 149 Y N -1.768 118.436 120.300 -0.160 0.000 2.513 149 Y HA 0.384 4.986 4.550 0.087 0.000 0.340 149 Y C -0.296 175.653 175.900 0.081 0.000 1.055 149 Y CA -0.755 57.307 58.100 -0.063 0.000 1.020 149 Y CB 2.553 41.010 38.460 -0.005 0.000 1.301 149 Y HN -0.337 nan 8.280 nan 0.000 0.453 150 T N 1.614 116.307 114.554 0.231 0.000 2.883 150 T HA 0.747 5.152 4.350 0.091 0.000 0.301 150 T C -2.032 172.755 174.700 0.145 0.000 1.158 150 T CA -0.543 61.733 62.100 0.292 0.000 1.007 150 T CB 1.230 70.258 68.868 0.267 0.000 1.186 150 T HN 0.336 nan 8.240 nan 0.000 0.499 151 V N 4.094 124.046 119.914 0.063 0.000 2.444 151 V HA 0.713 4.888 4.120 0.091 0.000 0.294 151 V C -0.013 176.104 176.094 0.037 0.000 1.022 151 V CA -0.615 61.691 62.300 0.009 0.000 0.850 151 V CB 1.225 33.001 31.823 -0.078 0.000 0.992 151 V HN 0.831 nan 8.190 nan 0.000 0.426 152 V N 0.953 120.879 119.914 0.021 0.000 3.001 152 V HA 0.679 4.854 4.120 0.091 0.000 0.314 152 V C -0.345 175.736 176.094 -0.022 0.000 1.099 152 V CA -0.873 61.430 62.300 0.006 0.000 0.989 152 V CB 2.197 34.037 31.823 0.028 0.000 1.040 152 V HN 0.718 nan 8.190 nan 0.000 0.434 153 D N 1.879 122.255 120.400 -0.039 0.000 2.372 153 D HA 0.067 4.762 4.640 0.091 0.000 0.243 153 D C 0.891 177.184 176.300 -0.012 0.000 1.121 153 D CA 0.424 54.407 54.000 -0.029 0.000 0.898 153 D CB 1.961 42.733 40.800 -0.048 0.000 1.202 153 D HN 0.944 nan 8.370 nan 0.000 0.428 154 E N 1.557 121.764 120.200 0.012 0.000 2.171 154 E HA -0.208 4.197 4.350 0.091 0.000 0.197 154 E C 1.975 178.572 176.600 -0.005 0.000 0.997 154 E CA 0.998 57.409 56.400 0.018 0.000 0.810 154 E CB -0.062 29.675 29.700 0.061 0.000 0.738 154 E HN 0.630 nan 8.360 nan 0.000 0.467 155 I N -1.963 118.593 120.570 -0.023 0.000 2.916 155 I HA -0.025 4.200 4.170 0.091 0.000 0.267 155 I C 0.992 177.080 176.117 -0.048 0.000 1.263 155 I CA 0.763 62.040 61.300 -0.038 0.000 1.471 155 I CB 0.231 38.199 38.000 -0.054 0.000 1.089 155 I HN -0.114 nan 8.210 nan 0.000 0.468 156 S N 0.789 116.462 115.700 -0.044 0.000 2.562 156 S HA 0.449 4.974 4.470 0.091 0.000 0.246 156 S C -0.135 174.441 174.600 -0.040 0.000 1.056 156 S CA -0.303 57.864 58.200 -0.056 0.000 1.042 156 S CB 0.504 63.674 63.200 -0.050 0.000 0.822 156 S HN 0.313 nan 8.310 nan 0.000 0.465 157 V N 1.011 120.907 119.914 -0.029 0.000 2.969 157 V HA 0.850 5.025 4.120 0.091 0.000 0.304 157 V C -1.735 174.353 176.094 -0.010 0.000 1.192 157 V CA -0.583 61.708 62.300 -0.016 0.000 0.962 157 V CB 1.940 33.760 31.823 -0.005 0.000 1.045 157 V HN 0.271 nan 8.190 nan 0.000 0.428 158 A N 5.286 128.104 122.820 -0.003 0.000 2.371 158 A HA 0.756 5.131 4.320 0.091 0.000 0.311 158 A C -0.704 176.885 177.584 0.008 0.000 1.068 158 A CA -0.771 51.270 52.037 0.006 0.000 0.744 158 A CB 1.550 20.559 19.000 0.016 0.000 1.239 158 A HN 0.899 nan 8.150 nan 0.000 0.435 159 K N 2.681 123.086 120.400 0.008 0.000 2.298 159 K HA 0.531 4.906 4.320 0.091 0.000 0.280 159 K C -0.306 176.300 176.600 0.010 0.000 1.032 159 K CA -0.177 56.114 56.287 0.007 0.000 0.958 159 K CB 0.257 32.761 32.500 0.007 0.000 0.978 159 K HN 0.713 nan 8.250 nan 0.000 0.472 160 I N -0.771 119.804 120.570 0.009 0.000 3.170 160 I HA 0.398 4.622 4.170 0.091 0.000 0.312 160 I C -0.513 175.610 176.117 0.010 0.000 1.085 160 I CA -1.276 60.031 61.300 0.012 0.000 0.999 160 I CB 1.381 39.390 38.000 0.014 0.000 1.233 160 I HN 0.516 nan 8.210 nan 0.000 0.467 161 D N 1.879 122.286 120.400 0.013 0.000 2.531 161 D HA 0.111 4.805 4.640 0.091 0.000 0.239 161 D C 1.088 177.394 176.300 0.009 0.000 1.144 161 D CA 0.757 54.763 54.000 0.009 0.000 0.869 161 D CB 1.470 42.276 40.800 0.011 0.000 1.160 161 D HN 0.707 nan 8.370 nan 0.000 0.484 162 A N 3.665 126.487 122.820 0.004 0.000 2.178 162 A HA 0.086 4.460 4.320 0.091 0.000 0.218 162 A C 1.720 179.306 177.584 0.003 0.000 1.157 162 A CA 1.420 53.459 52.037 0.002 0.000 0.689 162 A CB -0.199 18.801 19.000 -0.000 0.000 0.787 162 A HN 0.613 nan 8.150 nan 0.000 0.465 163 A N -0.038 122.784 122.820 0.004 0.000 2.430 163 A HA 0.448 4.823 4.320 0.091 0.000 0.243 163 A C 1.002 178.596 177.584 0.018 0.000 1.254 163 A CA 0.494 52.533 52.037 0.004 0.000 0.914 163 A CB -0.412 18.583 19.000 -0.008 0.000 0.998 163 A HN 0.600 nan 8.150 nan 0.000 0.515 164 S N 0.609 116.329 115.700 0.033 0.000 2.584 164 S HA 0.501 5.025 4.470 0.091 0.000 0.273 164 S C -3.007 171.632 174.600 0.065 0.000 1.311 164 S CA -1.313 56.930 58.200 0.072 0.000 1.034 164 S CB 0.565 63.815 63.200 0.082 0.000 0.939 164 S HN 0.105 nan 8.310 nan 0.000 0.513 165 P HA 0.266 nan 4.420 nan 0.000 0.279 165 P C 0.456 177.771 177.300 0.024 0.000 1.318 165 P CA -0.407 62.735 63.100 0.069 0.000 0.819 165 P CB 0.349 32.118 31.700 0.117 0.000 0.927 166 L N 2.053 123.283 121.223 0.012 0.000 2.265 166 L HA -0.182 4.212 4.340 0.091 0.000 0.215 166 L C 1.468 178.335 176.870 -0.004 0.000 1.117 166 L CA 1.475 56.313 54.840 -0.003 0.000 0.782 166 L CB -0.652 41.408 42.059 0.002 0.000 0.914 166 L HN 0.297 nan 8.230 nan 0.000 0.441 167 E N 0.261 120.464 120.200 0.006 0.000 2.338 167 E HA -0.129 4.276 4.350 0.091 0.000 0.197 167 E C 1.811 178.395 176.600 -0.027 0.000 1.007 167 E CA 0.840 57.244 56.400 0.007 0.000 0.849 167 E CB 0.017 29.727 29.700 0.017 0.000 0.774 167 E HN 0.461 nan 8.360 nan 0.000 0.506 168 K N -0.174 120.186 120.400 -0.067 0.000 2.273 168 K HA 0.091 4.465 4.320 0.091 0.000 0.206 168 K C 1.957 178.377 176.600 -0.300 0.000 1.072 168 K CA 0.828 57.017 56.287 -0.164 0.000 0.953 168 K CB 0.143 32.549 32.500 -0.156 0.000 1.043 168 K HN 0.118 nan 8.250 nan 0.000 0.477 169 V N 1.040 120.759 119.914 -0.325 0.000 3.241 169 V HA -0.185 3.990 4.120 0.091 0.000 0.269 169 V C 2.260 178.265 176.094 -0.149 0.000 1.151 169 V CA 1.329 63.429 62.300 -0.333 0.000 1.158 169 V CB -1.736 29.951 31.823 -0.227 0.000 0.764 169 V HN 0.465 nan 8.190 nan 0.000 0.508 170 C N -0.578 118.670 119.300 -0.086 0.000 2.419 170 C HA 0.026 4.541 4.460 0.091 0.000 0.281 170 C C 2.389 177.387 174.990 0.014 0.000 1.336 170 C CA 0.458 59.469 59.018 -0.013 0.000 1.770 170 C CB -1.875 25.873 27.740 0.014 0.000 1.929 170 C HN 0.570 nan 8.230 nan 0.000 0.509 171 L N 0.877 122.086 121.223 -0.023 0.000 2.265 171 L HA -0.076 4.318 4.340 0.091 0.000 0.215 171 L C 2.651 179.603 176.870 0.137 0.000 1.117 171 L CA 1.011 55.874 54.840 0.040 0.000 0.782 171 L CB -0.580 41.476 42.059 -0.004 0.000 0.914 171 L HN 0.303 nan 8.230 nan 0.000 0.441 172 I N 0.237 120.860 120.570 0.089 0.000 2.756 172 I HA -0.133 4.091 4.170 0.091 0.000 0.262 172 I C 2.447 178.765 176.117 0.334 0.000 1.225 172 I CA 1.194 62.608 61.300 0.190 0.000 1.472 172 I CB -1.502 36.546 38.000 0.080 0.000 1.094 172 I HN 0.234 nan 8.210 nan 0.000 0.454 173 G N -0.824 108.138 108.800 0.271 0.000 2.534 173 G HA2 -0.101 3.914 3.960 0.091 0.000 0.217 173 G HA3 -0.101 3.914 3.960 0.091 0.000 0.217 173 G C 1.424 176.639 174.900 0.526 0.000 1.128 173 G CA 0.926 46.214 45.100 0.314 0.000 0.784 173 G HN 0.498 nan 8.290 nan 0.000 0.542 174 C N -2.787 116.830 119.300 0.529 0.000 3.291 174 C HA 0.420 4.934 4.460 0.091 0.000 0.230 174 C C 2.843 178.088 174.990 0.426 0.000 2.506 174 C CA 1.500 60.898 59.018 0.633 0.000 1.173 174 C CB -0.544 27.430 27.740 0.390 0.000 1.387 174 C HN 0.390 nan 8.230 nan 0.000 0.680 175 G N 0.924 109.878 108.800 0.256 0.000 2.672 175 G HA2 -0.291 3.723 3.960 0.091 0.000 0.218 175 G HA3 -0.291 3.723 3.960 0.091 0.000 0.218 175 G C 1.333 176.327 174.900 0.156 0.000 1.238 175 G CA 1.754 46.962 45.100 0.180 0.000 0.791 175 G HN 0.669 nan 8.290 nan 0.000 0.606 176 F N 2.085 122.054 119.950 0.032 0.000 2.069 176 F HA -0.143 4.439 4.527 0.090 0.000 0.298 176 F C 3.031 178.817 175.800 -0.022 0.000 1.113 176 F CA 2.238 60.212 58.000 -0.043 0.000 1.214 176 F CB -0.491 38.423 39.000 -0.144 0.000 0.978 176 F HN 0.174 nan 8.300 nan 0.000 0.474 177 S N -0.388 115.303 115.700 -0.014 0.000 2.383 177 S HA -0.209 4.315 4.470 0.091 0.000 0.229 177 S C 1.938 176.463 174.600 -0.125 0.000 1.030 177 S CA 1.723 59.846 58.200 -0.127 0.000 1.002 177 S CB -0.797 62.218 63.200 -0.309 0.000 0.829 177 S HN 0.516 nan 8.310 nan 0.000 0.467 178 T N 1.557 116.088 114.554 -0.038 0.000 2.674 178 T HA -0.054 4.350 4.350 0.091 0.000 0.265 178 T C 2.074 176.721 174.700 -0.087 0.000 1.039 178 T CA 1.457 63.562 62.100 0.008 0.000 1.150 178 T CB -0.877 68.087 68.868 0.159 0.000 0.864 178 T HN 0.554 nan 8.240 nan 0.000 0.427 179 G N -0.321 108.404 108.800 -0.124 0.000 2.434 179 G HA2 -0.207 3.808 3.960 0.091 0.000 0.214 179 G HA3 -0.207 3.808 3.960 0.091 0.000 0.214 179 G C 1.381 176.102 174.900 -0.298 0.000 1.202 179 G CA 0.658 45.645 45.100 -0.189 0.000 0.788 179 G HN 0.487 nan 8.290 nan 0.000 0.539 180 Y N 1.919 121.859 120.300 -0.600 0.000 2.114 180 Y HA -0.152 4.452 4.550 0.091 0.000 0.282 180 Y C 2.844 178.510 175.900 -0.388 0.000 1.165 180 Y CA 1.998 59.712 58.100 -0.642 0.000 1.148 180 Y CB -0.519 37.217 38.460 -1.207 0.000 0.972 180 Y HN 0.143 nan 8.280 nan 0.000 0.504 181 G N -1.578 107.101 108.800 -0.203 0.000 2.422 181 G HA2 -0.237 3.778 3.960 0.091 0.000 0.218 181 G HA3 -0.237 3.778 3.960 0.091 0.000 0.218 181 G C 1.849 176.459 174.900 -0.483 0.000 1.146 181 G CA 0.998 45.727 45.100 -0.618 0.000 0.769 181 G HN 0.437 nan 8.290 nan 0.000 0.547 182 S N 0.880 116.400 115.700 -0.299 0.000 2.387 182 S HA -0.071 4.454 4.470 0.091 0.000 0.230 182 S C 2.672 177.256 174.600 -0.028 0.000 1.035 182 S CA 1.347 59.478 58.200 -0.115 0.000 1.014 182 S CB -0.249 62.949 63.200 -0.003 0.000 0.836 182 S HN 0.608 nan 8.310 nan 0.000 0.466 183 A N 0.530 123.181 122.820 -0.282 0.000 1.878 183 A HA 0.117 4.492 4.320 0.091 0.000 0.213 183 A C 2.257 179.657 177.584 -0.307 0.000 1.192 183 A CA 0.972 52.823 52.037 -0.309 0.000 0.619 183 A CB -0.542 18.105 19.000 -0.588 0.000 0.837 183 A HN 0.340 nan 8.150 nan 0.000 0.446 184 V N -0.344 119.316 119.914 -0.424 0.000 2.649 184 V HA -0.054 4.120 4.120 0.091 0.000 0.248 184 V C 2.354 178.290 176.094 -0.263 0.000 1.054 184 V CA 2.252 64.337 62.300 -0.359 0.000 1.073 184 V CB -0.129 31.424 31.823 -0.448 0.000 0.699 184 V HN 0.563 nan 8.190 nan 0.000 0.463 185 K N -0.291 119.900 120.400 -0.349 0.000 2.286 185 K HA 0.134 4.508 4.320 0.091 0.000 0.203 185 K C 1.730 178.203 176.600 -0.213 0.000 1.078 185 K CA 0.998 57.094 56.287 -0.318 0.000 0.957 185 K CB -0.027 32.100 32.500 -0.622 0.000 1.018 185 K HN 0.154 nan 8.250 nan 0.000 0.484 186 V N 1.006 120.798 119.914 -0.203 0.000 2.273 186 V HA -0.001 4.174 4.120 0.091 0.000 0.242 186 V C 2.305 178.372 176.094 -0.044 0.000 1.035 186 V CA 1.904 64.145 62.300 -0.098 0.000 1.013 186 V CB -0.757 31.025 31.823 -0.067 0.000 0.652 186 V HN 0.371 nan 8.190 nan 0.000 0.452 187 A N -1.427 121.374 122.820 -0.030 0.000 1.970 187 A HA -0.038 4.337 4.320 0.091 0.000 0.216 187 A C 1.218 178.690 177.584 -0.186 0.000 1.170 187 A CA 0.796 52.798 52.037 -0.057 0.000 0.645 187 A CB -0.303 18.656 19.000 -0.069 0.000 0.816 187 A HN 0.568 nan 8.150 nan 0.000 0.447 188 K N -0.537 119.730 120.400 -0.223 0.000 3.393 188 K HA -0.111 4.264 4.320 0.091 0.000 0.272 188 K C -0.547 175.812 176.600 -0.401 0.000 1.004 188 K CA 0.370 56.527 56.287 -0.216 0.000 0.764 188 K CB -2.136 30.318 32.500 -0.076 0.000 1.373 188 K HN 0.270 nan 8.250 nan 0.000 0.458 189 V N 1.625 121.157 119.914 -0.637 0.000 2.644 189 V HA -0.064 4.111 4.120 0.091 0.000 0.305 189 V C 1.396 177.327 176.094 -0.271 0.000 1.053 189 V CA 0.949 62.742 62.300 -0.845 0.000 1.186 189 V CB 0.839 32.353 31.823 -0.514 0.000 0.895 189 V HN 0.539 nan 8.190 nan 0.000 0.490 190 T N 3.103 117.655 114.554 -0.003 0.000 2.944 190 T HA 0.472 4.877 4.350 0.091 0.000 0.284 190 T C -0.258 174.499 174.700 0.095 0.000 1.010 190 T CA -0.938 61.219 62.100 0.096 0.000 1.025 190 T CB 1.146 70.123 68.868 0.181 0.000 1.079 190 T HN 0.629 nan 8.240 nan 0.000 0.516 191 Q N 0.172 120.008 119.800 0.060 0.000 2.361 191 Q HA 0.386 4.781 4.340 0.091 0.000 0.276 191 Q C 1.406 177.443 176.000 0.062 0.000 1.022 191 Q CA 0.680 56.514 55.803 0.050 0.000 0.898 191 Q CB 0.474 29.232 28.738 0.033 0.000 1.246 191 Q HN 1.261 nan 8.270 nan 0.000 0.410 192 G N 1.440 110.274 108.800 0.057 0.000 2.168 192 G HA2 -0.331 3.683 3.960 0.091 0.000 0.263 192 G HA3 -0.331 3.683 3.960 0.091 0.000 0.263 192 G C 0.278 175.222 174.900 0.074 0.000 0.977 192 G CA 0.511 45.643 45.100 0.053 0.000 0.659 192 G HN 0.744 nan 8.290 nan 0.000 0.533 193 S N -0.923 114.848 115.700 0.119 0.000 2.645 193 S HA 0.710 5.234 4.470 0.091 0.000 0.266 193 S C 0.086 174.777 174.600 0.153 0.000 1.258 193 S CA 0.405 58.705 58.200 0.167 0.000 0.990 193 S CB 1.923 65.332 63.200 0.348 0.000 0.967 193 S HN 0.516 nan 8.310 nan 0.000 0.556 194 T N 1.261 115.903 114.554 0.146 0.000 2.779 194 T HA 0.555 4.960 4.350 0.091 0.000 0.280 194 T C -0.584 174.223 174.700 0.178 0.000 0.987 194 T CA -0.441 61.730 62.100 0.118 0.000 0.966 194 T CB 0.109 69.015 68.868 0.062 0.000 0.933 194 T HN 0.777 nan 8.240 nan 0.000 0.442 195 C N 2.642 122.057 119.300 0.192 0.000 2.529 195 C HA 0.954 5.468 4.460 0.091 0.000 0.329 195 C C 0.304 175.406 174.990 0.187 0.000 1.194 195 C CA -0.862 58.321 59.018 0.275 0.000 1.779 195 C CB 0.922 28.876 27.740 0.356 0.000 2.322 195 C HN 0.994 nan 8.230 nan 0.000 0.500 196 A N 1.640 124.607 122.820 0.245 0.000 2.335 196 A HA 0.744 5.118 4.320 0.091 0.000 0.304 196 A C -1.142 176.609 177.584 0.278 0.000 1.118 196 A CA -0.258 51.863 52.037 0.140 0.000 0.757 196 A CB 0.804 19.879 19.000 0.125 0.000 1.188 196 A HN 0.732 nan 8.150 nan 0.000 0.460 197 V N 3.105 123.078 119.914 0.099 0.000 2.334 197 V HA 0.383 4.558 4.120 0.091 0.000 0.281 197 V C -1.067 175.048 176.094 0.036 0.000 1.016 197 V CA -0.265 62.144 62.300 0.181 0.000 0.832 197 V CB 0.513 32.376 31.823 0.067 0.000 0.999 197 V HN 0.692 nan 8.190 nan 0.000 0.439 198 F N 2.987 123.023 119.950 0.142 0.000 2.404 198 F HA 0.692 5.274 4.527 0.091 0.000 0.358 198 F C 0.977 176.844 175.800 0.111 0.000 1.120 198 F CA -0.123 57.946 58.000 0.115 0.000 1.144 198 F CB 1.273 40.336 39.000 0.105 0.000 1.133 198 F HN 0.754 nan 8.300 nan 0.000 0.495 199 G N 4.226 113.153 108.800 0.213 0.000 3.439 199 G HA2 -0.142 3.872 3.960 0.091 0.000 0.686 199 G HA3 -0.142 3.872 3.960 0.091 0.000 0.686 199 G C -0.676 174.300 174.900 0.127 0.000 1.075 199 G CA -1.074 44.127 45.100 0.168 0.000 0.926 199 G HN 0.700 nan 8.290 nan 0.000 0.485 200 L N 2.666 123.960 121.223 0.118 0.000 3.036 200 L HA 0.429 4.824 4.340 0.091 0.000 0.237 200 L C 1.659 178.580 176.870 0.085 0.000 1.319 200 L CA 0.098 55.000 54.840 0.104 0.000 1.112 200 L CB -0.043 42.103 42.059 0.145 0.000 1.480 200 L HN 0.712 nan 8.230 nan 0.000 0.506 201 G N -0.559 108.287 108.800 0.076 0.000 2.494 201 G HA2 0.327 4.341 3.960 0.091 0.000 0.270 201 G HA3 0.327 4.341 3.960 0.091 0.000 0.270 201 G C 1.063 175.999 174.900 0.059 0.000 1.423 201 G CA 0.200 45.338 45.100 0.064 0.000 1.055 201 G HN 0.261 nan 8.290 nan 0.000 0.536 202 G N -1.220 107.613 108.800 0.055 0.000 2.476 202 G HA2 -0.190 3.825 3.960 0.091 0.000 0.218 202 G HA3 -0.190 3.825 3.960 0.091 0.000 0.218 202 G C 1.645 176.579 174.900 0.058 0.000 1.164 202 G CA 1.565 46.701 45.100 0.060 0.000 0.768 202 G HN 0.436 nan 8.290 nan 0.000 0.560 203 V N 1.426 121.371 119.914 0.052 0.000 2.453 203 V HA -0.009 4.166 4.120 0.091 0.000 0.247 203 V C 3.112 179.207 176.094 0.001 0.000 1.048 203 V CA 1.767 64.086 62.300 0.031 0.000 1.049 203 V CB -0.942 30.912 31.823 0.051 0.000 0.672 203 V HN 0.447 nan 8.190 nan 0.000 0.457 204 G N 0.063 108.880 108.800 0.028 0.000 2.418 204 G HA2 -0.197 3.817 3.960 0.091 0.000 0.217 204 G HA3 -0.197 3.817 3.960 0.091 0.000 0.217 204 G C 1.575 176.468 174.900 -0.011 0.000 1.158 204 G CA 0.861 45.972 45.100 0.019 0.000 0.771 204 G HN 0.469 nan 8.290 nan 0.000 0.545 205 L N 0.731 121.965 121.223 0.018 0.000 2.093 205 L HA -0.057 4.337 4.340 0.091 0.000 0.208 205 L C 3.149 180.024 176.870 0.008 0.000 1.085 205 L CA 1.081 55.937 54.840 0.026 0.000 0.755 205 L CB -0.354 41.741 42.059 0.060 0.000 0.904 205 L HN 0.162 nan 8.230 nan 0.000 0.435 206 S N -0.436 115.258 115.700 -0.010 0.000 2.382 206 S HA -0.131 4.394 4.470 0.091 0.000 0.228 206 S C 2.057 176.546 174.600 -0.186 0.000 1.027 206 S CA 1.062 59.213 58.200 -0.082 0.000 0.991 206 S CB -0.172 62.930 63.200 -0.163 0.000 0.823 206 S HN 0.162 nan 8.310 nan 0.000 0.469 207 V N 2.194 121.973 119.914 -0.226 0.000 2.295 207 V HA -0.170 4.005 4.120 0.091 0.000 0.246 207 V C 2.070 177.941 176.094 -0.371 0.000 1.049 207 V CA 1.504 63.556 62.300 -0.412 0.000 1.024 207 V CB -0.676 30.841 31.823 -0.511 0.000 0.648 207 V HN 0.454 nan 8.190 nan 0.000 0.447 208 I N -0.598 119.846 120.570 -0.210 0.000 2.163 208 I HA -0.354 3.871 4.170 0.091 0.000 0.243 208 I C 2.552 178.620 176.117 -0.082 0.000 1.085 208 I CA 2.016 63.240 61.300 -0.127 0.000 1.347 208 I CB -0.337 37.634 38.000 -0.048 0.000 1.044 208 I HN 0.287 nan 8.210 nan 0.000 0.408 209 M N 0.175 119.764 119.600 -0.018 0.000 2.149 209 M HA -0.154 4.380 4.480 0.091 0.000 0.261 209 M C 2.333 178.650 176.300 0.029 0.000 1.064 209 M CA 2.035 57.392 55.300 0.094 0.000 1.102 209 M CB -0.830 31.912 32.600 0.237 0.000 1.369 209 M HN 0.388 nan 8.290 nan 0.000 0.408 210 G N -0.538 108.137 108.800 -0.207 0.000 2.402 210 G HA2 -0.183 3.831 3.960 0.091 0.000 0.216 210 G HA3 -0.183 3.831 3.960 0.091 0.000 0.216 210 G C 1.475 176.161 174.900 -0.358 0.000 1.162 210 G CA 0.934 45.687 45.100 -0.579 0.000 0.777 210 G HN 0.482 nan 8.290 nan 0.000 0.539 211 C N 0.130 119.268 119.300 -0.271 0.000 2.425 211 C HA 0.067 4.581 4.460 0.091 0.000 0.277 211 C C 2.691 177.635 174.990 -0.077 0.000 1.280 211 C CA 1.079 60.000 59.018 -0.162 0.000 1.744 211 C CB -0.580 27.094 27.740 -0.111 0.000 1.989 211 C HN 0.545 nan 8.230 nan 0.000 0.491 212 K N 1.297 121.669 120.400 -0.045 0.000 2.057 212 K HA -0.100 4.275 4.320 0.091 0.000 0.206 212 K C 2.133 178.749 176.600 0.028 0.000 1.050 212 K CA 1.534 57.828 56.287 0.011 0.000 0.935 212 K CB -0.285 32.242 32.500 0.045 0.000 0.715 212 K HN 0.400 nan 8.250 nan 0.000 0.439 213 A N 0.825 123.664 122.820 0.030 0.000 1.969 213 A HA -0.023 4.352 4.320 0.091 0.000 0.218 213 A C 2.144 179.732 177.584 0.008 0.000 1.169 213 A CA 1.596 53.675 52.037 0.068 0.000 0.635 213 A CB -0.493 18.591 19.000 0.140 0.000 0.810 213 A HN 0.455 nan 8.150 nan 0.000 0.445 214 A N -1.689 121.094 122.820 -0.061 0.000 2.206 214 A HA 0.400 4.775 4.320 0.091 0.000 0.211 214 A C 1.713 179.285 177.584 -0.020 0.000 1.158 214 A CA 1.204 53.202 52.037 -0.066 0.000 0.761 214 A CB -0.861 18.056 19.000 -0.138 0.000 0.801 214 A HN 1.888 nan 8.150 nan 0.000 0.473 215 G N -1.651 107.149 108.800 0.001 0.000 2.165 215 G HA2 0.136 4.151 3.960 0.091 0.000 0.226 215 G HA3 0.136 4.151 3.960 0.091 0.000 0.226 215 G C 0.300 175.219 174.900 0.031 0.000 1.035 215 G CA 0.221 45.333 45.100 0.020 0.000 0.744 215 G HN 1.548 nan 8.290 nan 0.000 0.501 216 A N -0.218 122.620 122.820 0.031 0.000 2.488 216 A HA 0.769 5.144 4.320 0.091 0.000 0.249 216 A C 1.648 179.263 177.584 0.052 0.000 1.083 216 A CA 1.022 53.095 52.037 0.061 0.000 0.768 216 A CB 0.554 19.596 19.000 0.070 0.000 1.017 216 A HN 1.820 nan 8.150 nan 0.000 0.496 217 A N 3.298 126.153 122.820 0.059 0.000 1.929 217 A HA 0.097 4.472 4.320 0.091 0.000 0.216 217 A C 1.220 178.826 177.584 0.038 0.000 1.176 217 A CA 0.952 53.015 52.037 0.043 0.000 0.628 217 A CB 0.020 19.044 19.000 0.041 0.000 0.816 217 A HN 0.786 nan 8.150 nan 0.000 0.444 218 R N -1.051 119.477 120.500 0.048 0.000 2.575 218 R HA 0.669 5.064 4.340 0.091 0.000 0.293 218 R C -1.689 174.639 176.300 0.046 0.000 0.983 218 R CA -0.318 55.803 56.100 0.035 0.000 0.887 218 R CB 1.824 32.141 30.300 0.028 0.000 1.184 218 R HN 0.216 nan 8.270 nan 0.000 0.445 219 I N 4.791 125.374 120.570 0.022 0.000 2.493 219 I HA 0.324 4.548 4.170 0.091 0.000 0.279 219 I C -0.433 175.672 176.117 -0.020 0.000 1.045 219 I CA -0.495 60.817 61.300 0.020 0.000 1.106 219 I CB 1.502 39.506 38.000 0.008 0.000 1.216 219 I HN 0.447 nan 8.210 nan 0.000 0.459 220 I N 5.293 125.845 120.570 -0.029 0.000 2.301 220 I HA 0.300 4.525 4.170 0.091 0.000 0.292 220 I C 1.065 177.100 176.117 -0.137 0.000 1.046 220 I CA -0.147 61.096 61.300 -0.095 0.000 1.282 220 I CB 0.931 38.869 38.000 -0.103 0.000 1.409 220 I HN 0.568 nan 8.210 nan 0.000 0.484 221 G N 5.910 114.606 108.800 -0.172 0.000 2.390 221 G HA2 0.513 4.528 3.960 0.091 0.000 0.270 221 G HA3 0.513 4.528 3.960 0.091 0.000 0.270 221 G C -0.546 174.214 174.900 -0.233 0.000 1.211 221 G CA -0.225 44.775 45.100 -0.166 0.000 0.842 221 G HN 0.383 nan 8.290 nan 0.000 0.519 222 V N 3.080 122.874 119.914 -0.200 0.000 2.531 222 V HA 0.600 4.775 4.120 0.091 0.000 0.301 222 V C -0.797 175.324 176.094 0.046 0.000 1.034 222 V CA -0.758 61.425 62.300 -0.195 0.000 0.865 222 V CB 1.839 33.281 31.823 -0.635 0.000 0.995 222 V HN 0.817 nan 8.190 nan 0.000 0.424 223 D N 2.488 123.036 120.400 0.247 0.000 2.769 223 D HA 0.308 5.002 4.640 0.091 0.000 0.219 223 D C 0.497 176.923 176.300 0.209 0.000 1.245 223 D CA -0.457 53.691 54.000 0.246 0.000 0.801 223 D CB 2.405 43.370 40.800 0.275 0.000 1.598 223 D HN 0.505 nan 8.370 nan 0.000 0.485 224 I N -0.291 120.347 120.570 0.115 0.000 3.291 224 I HA 0.175 4.400 4.170 0.091 0.000 0.279 224 I C 0.512 176.610 176.117 -0.033 0.000 1.294 224 I CA 0.148 61.490 61.300 0.069 0.000 1.428 224 I CB -0.123 37.920 38.000 0.072 0.000 1.070 224 I HN -0.035 nan 8.210 nan 0.000 0.478 225 N N 2.378 121.017 118.700 -0.102 0.000 2.501 225 N HA 0.188 4.982 4.740 0.091 0.000 0.245 225 N C 0.598 175.812 175.510 -0.494 0.000 0.974 225 N CA -0.405 52.528 53.050 -0.196 0.000 0.941 225 N CB 1.041 39.464 38.487 -0.106 0.000 1.122 225 N HN 0.140 nan 8.380 nan 0.000 0.507 226 K N 1.442 121.477 120.400 -0.608 0.000 2.211 226 K HA -0.123 4.252 4.320 0.091 0.000 0.204 226 K C 0.126 176.336 176.600 -0.650 0.000 1.047 226 K CA 1.068 56.756 56.287 -0.998 0.000 0.935 226 K CB 0.212 32.438 32.500 -0.458 0.000 0.728 226 K HN 0.498 nan 8.250 nan 0.000 0.452 227 D N 1.076 121.280 120.400 -0.328 0.000 2.351 227 D HA -0.102 4.593 4.640 0.091 0.000 0.216 227 D C 1.418 177.659 176.300 -0.098 0.000 0.968 227 D CA 0.907 54.815 54.000 -0.154 0.000 0.899 227 D CB 0.105 40.850 40.800 -0.090 0.000 0.907 227 D HN 0.092 nan 8.370 nan 0.000 0.514 228 K N -0.109 120.205 120.400 -0.143 0.000 2.400 228 K HA 0.046 4.420 4.320 0.091 0.000 0.194 228 K C 1.633 178.355 176.600 0.203 0.000 1.033 228 K CA -0.055 56.245 56.287 0.022 0.000 1.021 228 K CB -0.106 32.420 32.500 0.042 0.000 0.808 228 K HN 0.140 nan 8.250 nan 0.000 0.505 229 F N 1.690 121.650 119.950 0.017 0.000 2.102 229 F HA -0.098 4.484 4.527 0.091 0.000 0.298 229 F C 2.466 178.274 175.800 0.014 0.000 1.105 229 F CA 0.555 58.563 58.000 0.014 0.000 1.239 229 F CB -1.423 37.585 39.000 0.014 0.000 0.991 229 F HN -0.015 nan 8.300 nan 0.000 0.474 230 A N 0.051 122.998 122.820 0.211 0.000 1.873 230 A HA -0.296 4.079 4.320 0.091 0.000 0.218 230 A C 2.265 179.905 177.584 0.093 0.000 1.193 230 A CA 2.348 54.457 52.037 0.120 0.000 0.629 230 A CB -0.841 18.207 19.000 0.080 0.000 0.826 230 A HN 0.268 nan 8.150 nan 0.000 0.447 231 K N -0.101 120.352 120.400 0.089 0.000 2.057 231 K HA -0.006 4.369 4.320 0.091 0.000 0.207 231 K C 2.024 178.670 176.600 0.077 0.000 1.049 231 K CA 1.607 57.937 56.287 0.073 0.000 0.931 231 K CB -0.537 32.003 32.500 0.066 0.000 0.714 231 K HN 0.353 nan 8.250 nan 0.000 0.440 232 A N 1.116 123.994 122.820 0.097 0.000 1.883 232 A HA -0.220 4.155 4.320 0.091 0.000 0.217 232 A C 1.942 179.553 177.584 0.044 0.000 1.186 232 A CA 2.004 54.085 52.037 0.073 0.000 0.624 232 A CB -0.493 18.562 19.000 0.091 0.000 0.822 232 A HN 0.357 nan 8.150 nan 0.000 0.444 233 K N -0.678 119.748 120.400 0.044 0.000 2.097 233 K HA -0.169 4.205 4.320 0.091 0.000 0.205 233 K C 2.115 178.736 176.600 0.034 0.000 1.050 233 K CA 1.344 57.646 56.287 0.024 0.000 0.938 233 K CB -0.182 32.332 32.500 0.023 0.000 0.718 233 K HN 0.735 nan 8.250 nan 0.000 0.442 234 E N 1.281 121.508 120.200 0.046 0.000 2.118 234 E HA -0.174 4.231 4.350 0.091 0.000 0.195 234 E C 1.751 178.382 176.600 0.053 0.000 0.992 234 E CA 1.577 58.005 56.400 0.047 0.000 0.804 234 E CB 0.129 29.858 29.700 0.049 0.000 0.741 234 E HN 0.219 nan 8.360 nan 0.000 0.458 235 V N -3.712 116.237 119.914 0.058 0.000 3.541 235 V HA 0.400 4.575 4.120 0.091 0.000 0.267 235 V C 1.274 177.404 176.094 0.061 0.000 1.213 235 V CA 0.890 63.232 62.300 0.070 0.000 1.149 235 V CB 0.546 32.417 31.823 0.080 0.000 0.822 235 V HN 0.364 nan 8.190 nan 0.000 0.462 236 G N -0.601 108.224 108.800 0.041 0.000 3.246 236 G HA2 0.157 4.171 3.960 0.091 0.000 0.218 236 G HA3 0.157 4.171 3.960 0.091 0.000 0.218 236 G C 0.474 175.381 174.900 0.011 0.000 0.978 236 G CA 0.032 45.150 45.100 0.030 0.000 0.825 236 G HN 1.224 nan 8.290 nan 0.000 0.546 237 A N 1.330 124.150 122.820 0.001 0.000 2.546 237 A HA 0.522 4.896 4.320 0.091 0.000 0.243 237 A C 1.671 179.240 177.584 -0.026 0.000 1.063 237 A CA 1.671 53.694 52.037 -0.023 0.000 0.757 237 A CB 0.245 19.219 19.000 -0.044 0.000 0.991 237 A HN 1.218 nan 8.150 nan 0.000 0.503 238 T N 0.134 114.670 114.554 -0.030 0.000 3.035 238 T HA 0.217 4.622 4.350 0.091 0.000 0.259 238 T C 0.406 175.076 174.700 -0.050 0.000 1.078 238 T CA 1.062 63.147 62.100 -0.026 0.000 1.132 238 T CB -0.120 68.740 68.868 -0.013 0.000 0.900 238 T HN 0.733 nan 8.240 nan 0.000 0.480 239 E N -1.043 119.106 120.200 -0.084 0.000 2.390 239 E HA 0.633 5.038 4.350 0.091 0.000 0.277 239 E C -1.815 174.644 176.600 -0.234 0.000 0.939 239 E CA -0.966 55.357 56.400 -0.128 0.000 0.769 239 E CB 2.336 31.977 29.700 -0.097 0.000 1.251 239 E HN 0.110 nan 8.360 nan 0.000 0.450 240 C N 1.743 120.822 119.300 -0.368 0.000 2.431 240 C HA 0.636 5.150 4.460 0.091 0.000 0.321 240 C C -0.697 173.889 174.990 -0.672 0.000 1.202 240 C CA -0.495 58.065 59.018 -0.762 0.000 1.398 240 C CB 1.032 27.915 27.740 -1.428 0.000 2.047 240 C HN 0.458 nan 8.230 nan 0.000 0.465 241 V N 4.155 123.784 119.914 -0.474 0.000 2.604 241 V HA 0.525 4.700 4.120 0.091 0.000 0.305 241 V C -0.529 175.675 176.094 0.184 0.000 1.043 241 V CA -0.399 61.855 62.300 -0.076 0.000 0.888 241 V CB 2.022 33.810 31.823 -0.057 0.000 0.995 241 V HN 0.820 nan 8.190 nan 0.000 0.429 242 N N 5.559 124.510 118.700 0.418 0.000 2.476 242 N HA 0.437 5.232 4.740 0.091 0.000 0.257 242 N C -2.082 173.657 175.510 0.381 0.000 0.970 242 N CA -2.203 51.102 53.050 0.424 0.000 0.938 242 N CB 2.444 41.160 38.487 0.383 0.000 1.144 242 N HN 0.174 nan 8.380 nan 0.000 0.500 243 P HA -0.101 nan 4.420 nan 0.000 0.221 243 P C 0.539 177.988 177.300 0.249 0.000 1.145 243 P CA 1.321 64.567 63.100 0.242 0.000 0.795 243 P CB 0.360 32.156 31.700 0.161 0.000 0.775 244 Q N -1.255 118.658 119.800 0.189 0.000 2.435 244 Q HA -0.080 4.315 4.340 0.091 0.000 0.207 244 Q C 1.073 177.129 176.000 0.094 0.000 0.956 244 Q CA 0.687 56.563 55.803 0.122 0.000 0.917 244 Q CB -0.246 28.539 28.738 0.078 0.000 0.997 244 Q HN 0.287 nan 8.270 nan 0.000 0.497 245 D N -0.574 119.886 120.400 0.100 0.000 2.277 245 D HA -0.034 4.661 4.640 0.091 0.000 0.208 245 D C -0.268 175.902 176.300 -0.217 0.000 0.962 245 D CA 0.792 54.736 54.000 -0.093 0.000 0.865 245 D CB 0.235 40.903 40.800 -0.219 0.000 0.939 245 D HN 0.143 nan 8.370 nan 0.000 0.510 246 Y N 0.117 120.440 120.300 0.039 0.000 2.453 246 Y HA 0.323 4.928 4.550 0.091 0.000 0.326 246 Y C 1.640 177.557 175.900 0.027 0.000 1.186 246 Y CA -0.606 57.512 58.100 0.031 0.000 1.200 246 Y CB 1.400 39.879 38.460 0.031 0.000 1.247 246 Y HN -0.406 nan 8.280 nan 0.000 0.482 247 K N 0.519 121.031 120.400 0.187 0.000 2.276 247 K HA 0.070 4.444 4.320 0.091 0.000 0.198 247 K C 0.050 176.712 176.600 0.103 0.000 1.052 247 K CA 0.247 56.600 56.287 0.109 0.000 0.984 247 K CB 0.293 32.836 32.500 0.070 0.000 0.836 247 K HN 0.542 nan 8.250 nan 0.000 0.490 248 K N 1.955 122.429 120.400 0.123 0.000 2.098 248 K HA 0.292 4.667 4.320 0.091 0.000 0.257 248 K C -2.792 173.839 176.600 0.051 0.000 0.999 248 K CA -1.979 54.351 56.287 0.071 0.000 0.924 248 K CB 0.226 32.760 32.500 0.058 0.000 1.028 248 K HN -0.308 nan 8.250 nan 0.000 0.466 249 P HA -0.031 nan 4.420 nan 0.000 0.267 249 P C 0.503 177.786 177.300 -0.028 0.000 1.200 249 P CA -0.310 62.795 63.100 0.009 0.000 0.772 249 P CB 0.369 32.069 31.700 0.001 0.000 0.855 250 I N 2.372 122.933 120.570 -0.015 0.000 2.286 250 I HA -0.257 3.967 4.170 0.091 0.000 0.248 250 I C 2.069 178.169 176.117 -0.027 0.000 1.115 250 I CA 1.571 62.840 61.300 -0.052 0.000 1.392 250 I CB -0.650 37.378 38.000 0.047 0.000 1.065 250 I HN 0.389 nan 8.210 nan 0.000 0.418 251 Q N 0.131 119.939 119.800 0.013 0.000 2.170 251 Q HA -0.274 4.121 4.340 0.091 0.000 0.203 251 Q C 1.981 177.958 176.000 -0.038 0.000 0.976 251 Q CA 1.942 57.748 55.803 0.005 0.000 0.858 251 Q CB -0.838 27.884 28.738 -0.028 0.000 0.907 251 Q HN 0.690 nan 8.270 nan 0.000 0.433 252 E N 0.654 120.824 120.200 -0.050 0.000 2.047 252 E HA -0.117 4.288 4.350 0.091 0.000 0.191 252 E C 2.180 178.735 176.600 -0.075 0.000 0.987 252 E CA 1.259 57.627 56.400 -0.055 0.000 0.799 252 E CB 0.215 29.891 29.700 -0.040 0.000 0.752 252 E HN 0.222 nan 8.360 nan 0.000 0.449 253 V N 1.404 121.242 119.914 -0.127 0.000 2.287 253 V HA -0.286 3.888 4.120 0.091 0.000 0.248 253 V C 2.400 178.404 176.094 -0.149 0.000 1.053 253 V CA 1.558 63.740 62.300 -0.196 0.000 1.027 253 V CB -0.458 31.070 31.823 -0.492 0.000 0.646 253 V HN 0.350 nan 8.190 nan 0.000 0.447 254 L N -0.536 120.612 121.223 -0.124 0.000 2.141 254 L HA -0.137 4.258 4.340 0.091 0.000 0.209 254 L C 2.592 179.429 176.870 -0.056 0.000 1.094 254 L CA 1.693 56.484 54.840 -0.080 0.000 0.763 254 L CB -0.907 41.133 42.059 -0.030 0.000 0.908 254 L HN 0.359 nan 8.230 nan 0.000 0.437 255 T N -0.963 113.557 114.554 -0.056 0.000 2.777 255 T HA -0.217 4.187 4.350 0.091 0.000 0.266 255 T C 1.777 176.448 174.700 -0.048 0.000 1.040 255 T CA 1.398 63.464 62.100 -0.057 0.000 1.141 255 T CB -0.042 68.788 68.868 -0.063 0.000 0.868 255 T HN 0.359 nan 8.240 nan 0.000 0.444 256 E N 0.663 120.836 120.200 -0.045 0.000 2.051 256 E HA -0.113 4.292 4.350 0.091 0.000 0.192 256 E C 2.225 178.809 176.600 -0.026 0.000 0.991 256 E CA 1.020 57.401 56.400 -0.031 0.000 0.799 256 E CB -0.168 29.518 29.700 -0.024 0.000 0.748 256 E HN 0.438 nan 8.360 nan 0.000 0.449 257 M N 0.497 120.077 119.600 -0.034 0.000 2.149 257 M HA -0.145 4.390 4.480 0.091 0.000 0.261 257 M C 2.062 178.350 176.300 -0.020 0.000 1.064 257 M CA 1.797 57.081 55.300 -0.026 0.000 1.102 257 M CB -0.030 32.545 32.600 -0.041 0.000 1.369 257 M HN 0.114 nan 8.290 nan 0.000 0.408 258 S N -1.188 114.497 115.700 -0.025 0.000 2.614 258 S HA 0.180 4.705 4.470 0.091 0.000 0.230 258 S C 0.090 174.681 174.600 -0.016 0.000 0.952 258 S CA -0.440 57.750 58.200 -0.017 0.000 0.949 258 S CB -0.760 62.428 63.200 -0.020 0.000 0.786 258 S HN 0.553 nan 8.310 nan 0.000 0.478 259 N N 1.272 119.961 118.700 -0.018 0.000 2.699 259 N HA -0.141 4.654 4.740 0.091 0.000 0.256 259 N C 0.722 176.218 175.510 -0.024 0.000 0.993 259 N CA 0.769 53.809 53.050 -0.016 0.000 0.759 259 N CB -1.346 37.138 38.487 -0.005 0.000 0.906 259 N HN 0.845 nan 8.380 nan 0.000 0.541 260 G N -2.177 106.598 108.800 -0.042 0.000 2.367 260 G HA2 0.343 4.357 3.960 0.091 0.000 0.181 260 G HA3 0.343 4.357 3.960 0.091 0.000 0.181 260 G C 0.355 175.193 174.900 -0.103 0.000 1.000 260 G CA 0.017 45.078 45.100 -0.065 0.000 0.693 260 G HN 1.386 nan 8.290 nan 0.000 0.480 261 G N -1.429 107.317 108.800 -0.091 0.000 2.453 261 G HA2 0.507 4.522 3.960 0.091 0.000 0.665 261 G HA3 0.507 4.522 3.960 0.091 0.000 0.665 261 G C -0.032 174.806 174.900 -0.103 0.000 1.411 261 G CA 0.207 45.238 45.100 -0.116 0.000 0.889 261 G HN 1.862 nan 8.290 nan 0.000 0.651 262 V N -0.505 119.359 119.914 -0.083 0.000 3.185 262 V HA 0.510 4.684 4.120 0.091 0.000 0.305 262 V C 1.085 177.102 176.094 -0.127 0.000 1.090 262 V CA 0.834 63.101 62.300 -0.056 0.000 1.107 262 V CB 1.404 33.229 31.823 0.003 0.000 1.061 262 V HN 0.717 nan 8.190 nan 0.000 0.480 263 D N 0.961 121.285 120.400 -0.127 0.000 2.137 263 D HA 0.089 4.783 4.640 0.091 0.000 0.202 263 D C -0.052 175.782 176.300 -0.777 0.000 0.970 263 D CA 1.883 55.650 54.000 -0.388 0.000 0.837 263 D CB 0.107 40.698 40.800 -0.350 0.000 0.981 263 D HN 0.576 nan 8.370 nan 0.000 0.475 264 F N -0.081 119.857 119.950 -0.019 0.000 2.561 264 F HA 0.247 4.829 4.527 0.091 0.000 0.313 264 F C -0.031 175.644 175.800 -0.208 0.000 1.126 264 F CA -1.065 56.840 58.000 -0.158 0.000 0.918 264 F CB 2.067 41.001 39.000 -0.110 0.000 1.199 264 F HN -0.326 nan 8.300 nan 0.000 0.444 265 S N 1.829 117.399 115.700 -0.217 0.000 2.542 265 S HA 0.888 5.413 4.470 0.091 0.000 0.293 265 S C -1.382 172.998 174.600 -0.368 0.000 1.089 265 S CA -0.654 57.497 58.200 -0.081 0.000 0.961 265 S CB 1.552 64.787 63.200 0.059 0.000 1.062 265 S HN 0.320 nan 8.310 nan 0.000 0.483 266 F N 0.617 120.716 119.950 0.248 0.000 2.547 266 F HA 0.522 5.104 4.527 0.091 0.000 0.316 266 F C 0.230 176.173 175.800 0.240 0.000 1.121 266 F CA -0.716 57.398 58.000 0.190 0.000 0.911 266 F CB 1.861 40.936 39.000 0.126 0.000 1.179 266 F HN 0.577 nan 8.300 nan 0.000 0.443 267 E N 2.732 123.108 120.200 0.293 0.000 2.081 267 E HA 0.419 4.823 4.350 0.091 0.000 0.276 267 E C -0.843 175.883 176.600 0.210 0.000 0.950 267 E CA -0.167 56.357 56.400 0.207 0.000 0.776 267 E CB 1.670 31.415 29.700 0.075 0.000 1.094 267 E HN 0.522 nan 8.360 nan 0.000 0.402 268 V N 6.602 126.651 119.914 0.225 0.000 2.804 268 V HA 0.229 4.404 4.120 0.091 0.000 0.360 268 V C 0.836 177.017 176.094 0.146 0.000 1.282 268 V CA -0.013 62.386 62.300 0.165 0.000 1.274 268 V CB -0.431 31.477 31.823 0.143 0.000 1.415 268 V HN 0.615 nan 8.190 nan 0.000 0.610 269 I N 0.304 120.959 120.570 0.142 0.000 4.033 269 I HA 0.482 4.707 4.170 0.091 0.000 0.296 269 I C 1.680 177.859 176.117 0.105 0.000 1.210 269 I CA 0.739 62.115 61.300 0.127 0.000 1.341 269 I CB 0.574 38.657 38.000 0.140 0.000 1.369 269 I HN 0.441 nan 8.210 nan 0.000 0.453 270 G N 2.748 111.601 108.800 0.089 0.000 2.164 270 G HA2 -0.176 3.839 3.960 0.091 0.000 0.212 270 G HA3 -0.176 3.839 3.960 0.091 0.000 0.212 270 G C -0.088 174.842 174.900 0.050 0.000 1.031 270 G CA -0.510 44.629 45.100 0.064 0.000 0.730 270 G HN 0.200 nan 8.290 nan 0.000 0.501 271 R N -0.306 120.225 120.500 0.052 0.000 2.445 271 R HA 0.535 4.930 4.340 0.091 0.000 0.308 271 R C 1.614 177.933 176.300 0.032 0.000 0.961 271 R CA -0.827 55.299 56.100 0.043 0.000 0.862 271 R CB 1.197 31.530 30.300 0.056 0.000 1.144 271 R HN 0.165 nan 8.270 nan 0.000 0.447 272 L N 1.584 122.822 121.223 0.026 0.000 2.043 272 L HA -0.289 4.106 4.340 0.091 0.000 0.212 272 L C 1.873 178.763 176.870 0.034 0.000 1.075 272 L CA 1.701 56.559 54.840 0.030 0.000 0.752 272 L CB -0.422 41.651 42.059 0.022 0.000 0.891 272 L HN 0.664 nan 8.230 nan 0.000 0.432 273 D N -1.011 119.402 120.400 0.022 0.000 2.149 273 D HA -0.166 4.529 4.640 0.091 0.000 0.201 273 D C 1.928 178.214 176.300 -0.023 0.000 0.972 273 D CA 1.768 55.773 54.000 0.009 0.000 0.835 273 D CB -0.855 39.955 40.800 0.016 0.000 0.966 273 D HN 0.384 nan 8.370 nan 0.000 0.476 274 T N -2.049 112.489 114.554 -0.027 0.000 3.023 274 T HA 0.061 4.466 4.350 0.091 0.000 0.266 274 T C 2.144 176.706 174.700 -0.231 0.000 1.093 274 T CA 0.431 62.459 62.100 -0.120 0.000 1.129 274 T CB -0.367 68.487 68.868 -0.023 0.000 0.899 274 T HN 0.053 nan 8.240 nan 0.000 0.491 275 M N 0.954 120.515 119.600 -0.065 0.000 2.117 275 M HA -0.028 4.507 4.480 0.091 0.000 0.262 275 M C 2.373 178.693 176.300 0.034 0.000 1.065 275 M CA 1.248 56.575 55.300 0.045 0.000 1.114 275 M CB -0.455 32.252 32.600 0.180 0.000 1.361 275 M HN 0.148 nan 8.290 nan 0.000 0.408 276 V N -0.561 119.350 119.914 -0.007 0.000 2.453 276 V HA -0.198 3.977 4.120 0.091 0.000 0.247 276 V C 2.257 178.214 176.094 -0.227 0.000 1.048 276 V CA 1.973 64.203 62.300 -0.117 0.000 1.049 276 V CB -0.957 30.836 31.823 -0.050 0.000 0.672 276 V HN 0.476 nan 8.190 nan 0.000 0.457 277 T N 0.469 114.889 114.554 -0.223 0.000 2.777 277 T HA -0.112 4.292 4.350 0.091 0.000 0.266 277 T C 2.101 176.573 174.700 -0.381 0.000 1.040 277 T CA 1.603 63.555 62.100 -0.246 0.000 1.141 277 T CB -0.360 68.394 68.868 -0.191 0.000 0.868 277 T HN 0.556 nan 8.240 nan 0.000 0.444 278 A N 1.250 123.680 122.820 -0.649 0.000 1.902 278 A HA -0.036 4.339 4.320 0.091 0.000 0.217 278 A C 2.230 179.614 177.584 -0.333 0.000 1.181 278 A CA 1.406 53.042 52.037 -0.668 0.000 0.623 278 A CB -0.779 17.823 19.000 -0.664 0.000 0.818 278 A HN 0.431 nan 8.150 nan 0.000 0.443 279 L N -0.383 120.598 121.223 -0.403 0.000 2.027 279 L HA -0.068 4.326 4.340 0.091 0.000 0.206 279 L C 2.525 179.152 176.870 -0.405 0.000 1.074 279 L CA 2.658 57.169 54.840 -0.548 0.000 0.745 279 L CB -0.833 40.587 42.059 -1.065 0.000 0.898 279 L HN 0.300 nan 8.230 nan 0.000 0.433 280 S N -1.249 114.247 115.700 -0.340 0.000 2.399 280 S HA -0.212 4.312 4.470 0.091 0.000 0.231 280 S C 2.279 176.772 174.600 -0.179 0.000 1.022 280 S CA 1.281 59.335 58.200 -0.244 0.000 0.983 280 S CB -0.837 62.246 63.200 -0.194 0.000 0.803 280 S HN 0.801 nan 8.310 nan 0.000 0.480 281 C N 1.839 121.057 119.300 -0.137 0.000 2.500 281 C HA 0.358 4.873 4.460 0.091 0.000 0.273 281 C C 1.621 176.553 174.990 -0.098 0.000 1.428 281 C CA -0.995 57.982 59.018 -0.069 0.000 1.766 281 C CB -2.533 25.240 27.740 0.055 0.000 1.817 281 C HN 0.735 nan 8.230 nan 0.000 0.543 282 C N 0.690 119.898 119.300 -0.152 0.000 2.520 282 C HA 0.411 4.926 4.460 0.091 0.000 0.376 282 C C 0.646 175.484 174.990 -0.253 0.000 1.268 282 C CA -0.674 58.230 59.018 -0.190 0.000 2.414 282 C CB 0.000 27.612 27.740 -0.214 0.000 2.521 282 C HN 0.669 nan 8.230 nan 0.000 0.618 283 Q N 1.656 121.257 119.800 -0.331 0.000 2.304 283 Q HA -0.038 4.357 4.340 0.091 0.000 0.301 283 Q C 1.470 177.201 176.000 -0.448 0.000 1.063 283 Q CA 1.120 56.643 55.803 -0.467 0.000 0.947 283 Q CB 0.660 28.892 28.738 -0.844 0.000 1.201 283 Q HN 1.030 nan 8.270 nan 0.000 0.389 284 E N 2.991 122.979 120.200 -0.354 0.000 2.110 284 E HA -0.189 4.215 4.350 0.091 0.000 0.193 284 E C 1.136 177.584 176.600 -0.253 0.000 0.988 284 E CA 1.349 57.591 56.400 -0.264 0.000 0.804 284 E CB -0.079 29.506 29.700 -0.190 0.000 0.745 284 E HN 0.588 nan 8.360 nan 0.000 0.458 285 A N 0.349 122.974 122.820 -0.325 0.000 2.030 285 A HA 0.030 4.405 4.320 0.091 0.000 0.215 285 A C 1.061 178.591 177.584 -0.090 0.000 1.164 285 A CA 0.787 52.717 52.037 -0.178 0.000 0.697 285 A CB -0.252 18.709 19.000 -0.065 0.000 0.827 285 A HN 0.591 nan 8.150 nan 0.000 0.457 286 Y N -3.516 116.721 120.300 -0.105 0.000 2.890 286 Y HA 0.508 5.112 4.550 0.091 0.000 0.266 286 Y C 0.583 176.374 175.900 -0.182 0.000 1.090 286 Y CA -1.228 56.801 58.100 -0.119 0.000 1.258 286 Y CB -0.802 37.593 38.460 -0.109 0.000 1.346 286 Y HN 0.075 nan 8.280 nan 0.000 0.578 287 G N 1.394 109.999 108.800 -0.325 0.000 2.441 287 G HA2 0.451 4.466 3.960 0.091 0.000 0.243 287 G HA3 0.451 4.466 3.960 0.091 0.000 0.243 287 G C -0.947 173.831 174.900 -0.202 0.000 1.281 287 G CA -0.131 44.790 45.100 -0.299 0.000 0.854 287 G HN 0.127 nan 8.290 nan 0.000 0.560 288 V N 1.069 120.850 119.914 -0.220 0.000 2.487 288 V HA 0.567 4.742 4.120 0.091 0.000 0.298 288 V C 0.066 176.106 176.094 -0.091 0.000 1.028 288 V CA -0.714 61.543 62.300 -0.072 0.000 0.860 288 V CB 1.722 33.614 31.823 0.116 0.000 0.991 288 V HN 0.776 nan 8.190 nan 0.000 0.427 289 S N 3.783 119.444 115.700 -0.066 0.000 2.519 289 S HA 0.759 5.284 4.470 0.091 0.000 0.309 289 S C -0.890 173.757 174.600 0.078 0.000 1.100 289 S CA -0.436 57.719 58.200 -0.075 0.000 1.059 289 S CB 1.505 64.616 63.200 -0.148 0.000 1.008 289 S HN 0.474 nan 8.310 nan 0.000 0.478 290 V N 6.168 126.046 119.914 -0.060 0.000 2.417 290 V HA 0.478 4.653 4.120 0.091 0.000 0.291 290 V C -0.322 175.846 176.094 0.123 0.000 1.024 290 V CA -0.867 61.458 62.300 0.042 0.000 0.861 290 V CB 1.568 33.409 31.823 0.030 0.000 0.985 290 V HN 0.767 nan 8.190 nan 0.000 0.436 291 I N 5.614 126.228 120.570 0.075 0.000 2.322 291 I HA 0.158 4.382 4.170 0.091 0.000 0.292 291 I C 0.856 176.998 176.117 0.042 0.000 1.060 291 I CA 0.468 61.788 61.300 0.033 0.000 1.309 291 I CB 1.429 39.354 38.000 -0.124 0.000 1.415 291 I HN 0.394 nan 8.210 nan 0.000 0.492 292 V N 5.698 125.666 119.914 0.090 0.000 3.660 292 V HA 0.380 4.555 4.120 0.091 0.000 0.276 292 V C 0.647 176.781 176.094 0.066 0.000 1.317 292 V CA 0.239 62.589 62.300 0.084 0.000 1.097 292 V CB 0.207 32.102 31.823 0.120 0.000 0.863 292 V HN 0.819 nan 8.190 nan 0.000 0.438 293 A N -0.255 122.598 122.820 0.056 0.000 2.589 293 A HA 0.780 5.155 4.320 0.091 0.000 0.296 293 A C -1.658 175.944 177.584 0.030 0.000 1.062 293 A CA -0.362 51.708 52.037 0.055 0.000 0.686 293 A CB 2.351 21.403 19.000 0.087 0.000 1.282 293 A HN 0.407 nan 8.150 nan 0.000 0.404 294 V N 1.763 121.690 119.914 0.020 0.000 2.852 294 V HA 0.690 4.864 4.120 0.091 0.000 0.300 294 V C -0.023 176.059 176.094 -0.020 0.000 1.205 294 V CA 0.276 62.570 62.300 -0.010 0.000 0.940 294 V CB 2.151 33.945 31.823 -0.049 0.000 1.047 294 V HN 1.822 nan 8.190 nan 0.000 0.429 295 T N 4.499 119.026 114.554 -0.046 0.000 2.916 295 T HA 0.314 4.718 4.350 0.091 0.000 0.303 295 T C -1.717 172.884 174.700 -0.165 0.000 1.025 295 T CA -0.480 61.529 62.100 -0.151 0.000 1.142 295 T CB 1.076 69.864 68.868 -0.134 0.000 0.947 295 T HN 0.599 nan 8.240 nan 0.000 0.544 296 P HA -0.071 nan 4.420 nan 0.000 0.218 296 P C 0.402 177.640 177.300 -0.103 0.000 1.148 296 P CA 1.024 64.038 63.100 -0.142 0.000 0.822 296 P CB -0.161 31.451 31.700 -0.147 0.000 0.784 297 D N -0.886 119.440 120.400 -0.124 0.000 2.801 297 D HA 0.031 4.726 4.640 0.091 0.000 0.232 297 D C -0.525 175.741 176.300 -0.057 0.000 1.128 297 D CA -0.267 53.689 54.000 -0.073 0.000 1.003 297 D CB -1.140 39.621 40.800 -0.065 0.000 1.110 297 D HN -0.137 nan 8.370 nan 0.000 0.477 298 S N 1.702 117.371 115.700 -0.052 0.000 3.074 298 S HA -0.071 4.454 4.470 0.091 0.000 0.359 298 S C 0.247 174.828 174.600 -0.032 0.000 1.207 298 S CA 0.119 58.294 58.200 -0.043 0.000 1.061 298 S CB 0.220 63.397 63.200 -0.039 0.000 0.769 298 S HN 0.404 nan 8.310 nan 0.000 0.512 299 Q N 2.241 122.023 119.800 -0.030 0.000 2.413 299 Q HA 0.359 4.753 4.340 0.091 0.000 0.276 299 Q C -0.283 175.705 176.000 -0.020 0.000 1.099 299 Q CA -0.567 55.224 55.803 -0.020 0.000 0.814 299 Q CB 1.597 30.327 28.738 -0.014 0.000 1.379 299 Q HN 0.656 nan 8.270 nan 0.000 0.436 300 N N 1.368 120.060 118.700 -0.013 0.000 2.499 300 N HA 0.276 5.070 4.740 0.091 0.000 0.281 300 N C -0.310 175.201 175.510 0.002 0.000 1.098 300 N CA -0.357 52.687 53.050 -0.011 0.000 0.979 300 N CB 0.835 39.318 38.487 -0.007 0.000 1.121 300 N HN 0.235 nan 8.380 nan 0.000 0.466 301 L N 0.035 121.264 121.223 0.010 0.000 2.421 301 L HA 0.560 4.954 4.340 0.091 0.000 0.263 301 L C 0.358 177.258 176.870 0.049 0.000 1.122 301 L CA -0.324 54.539 54.840 0.038 0.000 0.804 301 L CB 1.091 43.192 42.059 0.071 0.000 1.150 301 L HN 0.251 nan 8.230 nan 0.000 0.457 302 S N 3.364 119.094 115.700 0.050 0.000 2.449 302 S HA 0.829 5.354 4.470 0.091 0.000 0.310 302 S C -0.579 174.051 174.600 0.050 0.000 1.096 302 S CA -0.736 57.489 58.200 0.042 0.000 1.095 302 S CB 0.497 63.710 63.200 0.022 0.000 1.007 302 S HN 0.914 nan 8.310 nan 0.000 0.474 303 M N 4.813 124.445 119.600 0.053 0.000 2.465 303 M HA 0.421 4.956 4.480 0.091 0.000 0.284 303 M C -2.127 174.180 176.300 0.012 0.000 1.212 303 M CA -0.502 54.818 55.300 0.034 0.000 0.910 303 M CB 2.005 34.661 32.600 0.094 0.000 1.725 303 M HN 0.677 nan 8.290 nan 0.000 0.477 304 N N 5.176 123.859 118.700 -0.027 0.000 2.419 304 N HA 0.343 5.138 4.740 0.091 0.000 0.264 304 N C -2.028 173.459 175.510 -0.038 0.000 1.031 304 N CA -1.195 51.838 53.050 -0.029 0.000 0.951 304 N CB 1.749 40.210 38.487 -0.043 0.000 1.101 304 N HN 0.456 nan 8.380 nan 0.000 0.488 305 P HA -0.149 nan 4.420 nan 0.000 0.226 305 P C 1.351 178.630 177.300 -0.034 0.000 1.146 305 P CA 0.650 63.744 63.100 -0.009 0.000 0.773 305 P CB 0.339 32.044 31.700 0.008 0.000 0.772 306 M N -0.008 119.565 119.600 -0.045 0.000 2.149 306 M HA -0.101 4.433 4.480 0.091 0.000 0.261 306 M C 2.051 178.303 176.300 -0.080 0.000 1.064 306 M CA 1.585 56.853 55.300 -0.054 0.000 1.102 306 M CB -1.299 31.271 32.600 -0.051 0.000 1.369 306 M HN -0.192 nan 8.290 nan 0.000 0.408 307 L N -1.048 120.110 121.223 -0.109 0.000 2.127 307 L HA -0.248 4.146 4.340 0.091 0.000 0.211 307 L C 2.160 178.936 176.870 -0.156 0.000 1.089 307 L CA 1.108 55.852 54.840 -0.159 0.000 0.757 307 L CB -0.727 41.193 42.059 -0.230 0.000 0.899 307 L HN 0.375 nan 8.230 nan 0.000 0.434 308 L N -1.423 119.732 121.223 -0.114 0.000 2.202 308 L HA -0.124 4.271 4.340 0.091 0.000 0.205 308 L C 2.394 179.233 176.870 -0.052 0.000 1.083 308 L CA 0.206 55.000 54.840 -0.077 0.000 0.790 308 L CB -0.242 41.805 42.059 -0.019 0.000 0.942 308 L HN 0.182 nan 8.230 nan 0.000 0.452 309 L N 0.260 121.456 121.223 -0.045 0.000 2.127 309 L HA -0.224 4.171 4.340 0.091 0.000 0.211 309 L C 2.752 179.598 176.870 -0.041 0.000 1.089 309 L CA 2.016 56.836 54.840 -0.033 0.000 0.757 309 L CB -0.399 41.643 42.059 -0.029 0.000 0.899 309 L HN 0.354 nan 8.230 nan 0.000 0.434 310 S N -1.426 114.237 115.700 -0.061 0.000 2.419 310 S HA 0.085 4.610 4.470 0.091 0.000 0.233 310 S C 1.590 176.152 174.600 -0.063 0.000 1.016 310 S CA 0.813 58.973 58.200 -0.067 0.000 0.974 310 S CB -0.248 62.897 63.200 -0.091 0.000 0.786 310 S HN 0.692 nan 8.310 nan 0.000 0.492 311 G N 0.281 109.042 108.800 -0.065 0.000 2.559 311 G HA2 -0.066 3.949 3.960 0.091 0.000 0.202 311 G HA3 -0.066 3.949 3.960 0.091 0.000 0.202 311 G C 0.076 174.938 174.900 -0.062 0.000 0.992 311 G CA -0.619 44.453 45.100 -0.048 0.000 0.764 311 G HN 0.435 nan 8.290 nan 0.000 0.525 312 R N 0.463 120.902 120.500 -0.101 0.000 2.774 312 R HA 0.523 4.918 4.340 0.091 0.000 0.269 312 R C -0.426 175.840 176.300 -0.056 0.000 1.068 312 R CA 0.698 56.726 56.100 -0.121 0.000 1.180 312 R CB 0.392 30.577 30.300 -0.193 0.000 1.077 312 R HN 0.115 nan 8.270 nan 0.000 0.513 313 T N 1.107 115.640 114.554 -0.036 0.000 2.841 313 T HA 0.236 4.641 4.350 0.091 0.000 0.285 313 T C -1.509 173.261 174.700 0.117 0.000 0.991 313 T CA -0.516 61.612 62.100 0.046 0.000 0.966 313 T CB 0.931 69.831 68.868 0.053 0.000 0.962 313 T HN 0.377 nan 8.240 nan 0.000 0.438 314 W N 5.659 126.932 121.300 -0.046 0.000 2.532 314 W HA 0.631 5.346 4.660 0.092 0.000 0.321 314 W C -0.690 175.803 176.519 -0.042 0.000 1.037 314 W CA -1.567 55.745 57.345 -0.055 0.000 1.220 314 W CB 0.904 30.330 29.460 -0.056 0.000 1.361 314 W HN 0.664 nan 8.180 nan 0.000 0.468 315 K N 3.893 124.388 120.400 0.158 0.000 2.551 315 K HA 0.874 5.248 4.320 0.091 0.000 0.269 315 K C -0.571 175.992 176.600 -0.062 0.000 0.949 315 K CA -0.976 55.306 56.287 -0.009 0.000 0.849 315 K CB 1.742 34.257 32.500 0.025 0.000 1.411 315 K HN 0.509 nan 8.250 nan 0.000 0.432 316 G N -0.095 108.641 108.800 -0.108 0.000 2.816 316 G HA2 0.885 4.899 3.960 0.091 0.000 0.288 316 G HA3 0.885 4.899 3.960 0.091 0.000 0.288 316 G C -1.536 173.316 174.900 -0.080 0.000 1.334 316 G CA -0.660 44.380 45.100 -0.100 0.000 0.978 316 G HN 0.869 nan 8.290 nan 0.000 0.493 317 A N -1.019 121.756 122.820 -0.075 0.000 2.583 317 A HA 0.647 5.022 4.320 0.091 0.000 0.292 317 A C -1.544 176.006 177.584 -0.057 0.000 1.045 317 A CA -0.573 51.419 52.037 -0.075 0.000 0.672 317 A CB 0.603 19.568 19.000 -0.059 0.000 1.283 317 A HN 0.729 nan 8.150 nan 0.000 0.419 318 I N 0.623 121.158 120.570 -0.058 0.000 2.460 318 I HA 0.523 4.748 4.170 0.091 0.000 0.298 318 I C 0.340 176.587 176.117 0.216 0.000 0.989 318 I CA -0.405 60.922 61.300 0.043 0.000 1.173 318 I CB 1.302 39.233 38.000 -0.116 0.000 1.338 318 I HN 0.842 nan 8.210 nan 0.000 0.456 319 F N 5.707 125.745 119.950 0.147 0.000 3.067 319 F HA -0.253 4.329 4.527 0.092 0.000 0.279 319 F C 1.215 177.085 175.800 0.118 0.000 0.945 319 F CA 0.809 58.902 58.000 0.155 0.000 0.948 319 F CB -1.267 37.718 39.000 -0.024 0.000 0.898 319 F HN 0.842 nan 8.300 nan 0.000 0.746 320 G N 0.205 108.978 108.800 -0.044 0.000 2.296 320 G HA2 0.079 4.093 3.960 0.091 0.000 0.282 320 G HA3 0.079 4.093 3.960 0.091 0.000 0.282 320 G C 2.175 176.809 174.900 -0.444 0.000 1.014 320 G CA 1.230 46.166 45.100 -0.274 0.000 0.812 320 G HN 2.369 nan 8.290 nan 0.000 0.508 321 G N -2.237 106.448 108.800 -0.191 0.000 2.189 321 G HA2 -0.240 3.775 3.960 0.091 0.000 0.267 321 G HA3 -0.240 3.775 3.960 0.091 0.000 0.267 321 G C 0.358 175.196 174.900 -0.104 0.000 0.975 321 G CA 0.555 45.564 45.100 -0.152 0.000 0.644 321 G HN 1.135 nan 8.290 nan 0.000 0.537 322 F N 1.305 121.247 119.950 -0.015 0.000 2.456 322 F HA 0.416 4.997 4.527 0.091 0.000 0.358 322 F C 1.282 177.177 175.800 0.158 0.000 1.095 322 F CA -0.462 57.546 58.000 0.013 0.000 1.216 322 F CB 0.869 39.771 39.000 -0.164 0.000 1.125 322 F HN -0.098 nan 8.300 nan 0.000 0.549 323 K N 2.879 123.485 120.400 0.343 0.000 2.278 323 K HA 0.067 4.441 4.320 0.091 0.000 0.289 323 K C 1.273 178.028 176.600 0.259 0.000 1.080 323 K CA 0.133 56.563 56.287 0.238 0.000 0.934 323 K CB 0.512 33.109 32.500 0.163 0.000 1.093 323 K HN 0.849 nan 8.250 nan 0.000 0.459 324 S N 3.502 119.372 115.700 0.283 0.000 2.422 324 S HA -0.369 4.155 4.470 0.091 0.000 0.248 324 S C 1.897 176.584 174.600 0.145 0.000 1.069 324 S CA 1.684 60.035 58.200 0.253 0.000 1.214 324 S CB -0.247 62.893 63.200 -0.099 0.000 1.122 324 S HN 0.678 nan 8.310 nan 0.000 0.432 325 K N 0.973 121.409 120.400 0.061 0.000 2.097 325 K HA -0.136 4.238 4.320 0.091 0.000 0.206 325 K C 1.712 178.341 176.600 0.049 0.000 1.049 325 K CA 1.725 58.035 56.287 0.039 0.000 0.933 325 K CB -0.281 32.228 32.500 0.015 0.000 0.717 325 K HN 0.427 nan 8.250 nan 0.000 0.442 326 D N -0.504 119.934 120.400 0.064 0.000 2.123 326 D HA -0.067 4.627 4.640 0.091 0.000 0.200 326 D C 1.876 178.200 176.300 0.040 0.000 0.976 326 D CA 1.073 55.107 54.000 0.056 0.000 0.831 326 D CB -0.053 40.790 40.800 0.072 0.000 0.974 326 D HN 0.090 nan 8.370 nan 0.000 0.469 327 S N -0.060 115.665 115.700 0.040 0.000 2.362 327 S HA -0.050 4.475 4.470 0.091 0.000 0.221 327 S C 2.376 176.898 174.600 -0.131 0.000 1.032 327 S CA 0.274 58.415 58.200 -0.097 0.000 0.973 327 S CB -0.211 62.841 63.200 -0.246 0.000 0.849 327 S HN 0.041 nan 8.310 nan 0.000 0.465 328 V N 3.187 123.094 119.914 -0.011 0.000 2.250 328 V HA -0.177 3.998 4.120 0.091 0.000 0.250 328 V C -0.691 175.408 176.094 0.009 0.000 1.060 328 V CA 2.053 64.370 62.300 0.028 0.000 1.030 328 V CB -1.821 30.068 31.823 0.110 0.000 0.643 328 V HN 0.338 nan 8.190 nan 0.000 0.445 329 P HA -0.135 nan 4.420 nan 0.000 0.216 329 P C 1.583 178.889 177.300 0.010 0.000 1.153 329 P CA 1.418 64.526 63.100 0.013 0.000 0.848 329 P CB -0.071 31.637 31.700 0.014 0.000 0.787 330 K N -0.724 119.676 120.400 -0.000 0.000 2.148 330 K HA -0.036 4.338 4.320 0.091 0.000 0.204 330 K C 2.026 178.643 176.600 0.028 0.000 1.050 330 K CA 0.995 57.288 56.287 0.010 0.000 0.942 330 K CB -0.605 31.901 32.500 0.010 0.000 0.724 330 K HN 0.172 nan 8.250 nan 0.000 0.446 331 L N 0.526 121.753 121.223 0.006 0.000 2.093 331 L HA -0.147 4.248 4.340 0.091 0.000 0.208 331 L C 2.275 179.236 176.870 0.151 0.000 1.085 331 L CA 0.703 55.603 54.840 0.099 0.000 0.755 331 L CB -0.314 41.744 42.059 -0.001 0.000 0.904 331 L HN -0.027 nan 8.230 nan 0.000 0.435 332 V N -0.041 119.916 119.914 0.070 0.000 2.358 332 V HA -0.238 3.937 4.120 0.091 0.000 0.246 332 V C 2.730 178.855 176.094 0.051 0.000 1.047 332 V CA 1.657 63.999 62.300 0.071 0.000 1.035 332 V CB -0.698 31.151 31.823 0.042 0.000 0.658 332 V HN 0.458 nan 8.190 nan 0.000 0.452 333 A N -0.033 122.797 122.820 0.016 0.000 1.908 333 A HA -0.265 4.109 4.320 0.091 0.000 0.218 333 A C 1.985 179.523 177.584 -0.077 0.000 1.181 333 A CA 2.118 54.143 52.037 -0.020 0.000 0.627 333 A CB -0.635 18.360 19.000 -0.007 0.000 0.818 333 A HN 0.528 nan 8.150 nan 0.000 0.445 334 D N -1.175 119.182 120.400 -0.072 0.000 2.117 334 D HA -0.129 4.565 4.640 0.091 0.000 0.197 334 D C 1.588 177.569 176.300 -0.532 0.000 0.987 334 D CA 1.262 55.152 54.000 -0.184 0.000 0.829 334 D CB -0.442 40.370 40.800 0.020 0.000 0.961 334 D HN 0.477 nan 8.370 nan 0.000 0.460 335 F N 0.972 120.448 119.950 -0.790 0.000 2.134 335 F HA -0.162 4.421 4.527 0.092 0.000 0.299 335 F C 2.061 177.587 175.800 -0.456 0.000 1.097 335 F CA 1.103 58.561 58.000 -0.904 0.000 1.264 335 F CB -0.123 38.544 39.000 -0.556 0.000 1.001 335 F HN -0.179 nan 8.300 nan 0.000 0.479 336 M N 0.310 119.698 119.600 -0.354 0.000 2.296 336 M HA 0.008 4.542 4.480 0.091 0.000 0.265 336 M C 2.130 178.238 176.300 -0.319 0.000 1.064 336 M CA 1.290 56.388 55.300 -0.335 0.000 1.109 336 M CB -1.916 30.606 32.600 -0.131 0.000 1.396 336 M HN 0.298 nan 8.290 nan 0.000 0.430 337 A N -0.618 122.033 122.820 -0.283 0.000 2.302 337 A HA 0.121 4.496 4.320 0.091 0.000 0.219 337 A C 0.951 178.385 177.584 -0.250 0.000 1.243 337 A CA 0.205 52.114 52.037 -0.214 0.000 0.856 337 A CB -0.284 18.630 19.000 -0.143 0.000 0.893 337 A HN 0.419 nan 8.150 nan 0.000 0.491 338 K N -1.298 118.874 120.400 -0.380 0.000 3.341 338 K HA -0.194 4.181 4.320 0.091 0.000 0.305 338 K C 0.875 177.312 176.600 -0.272 0.000 1.270 338 K CA 1.476 57.550 56.287 -0.355 0.000 0.897 338 K CB -1.841 30.522 32.500 -0.229 0.000 1.264 338 K HN 0.647 nan 8.250 nan 0.000 0.468 339 K N -0.255 119.955 120.400 -0.316 0.000 2.280 339 K HA -0.067 4.307 4.320 0.091 0.000 0.202 339 K C 0.414 177.032 176.600 0.030 0.000 1.047 339 K CA 1.522 57.727 56.287 -0.137 0.000 0.942 339 K CB -0.223 32.238 32.500 -0.066 0.000 0.739 339 K HN 0.405 nan 8.250 nan 0.000 0.457 340 F N -2.882 117.087 119.950 0.031 0.000 2.719 340 F HA 0.567 5.148 4.527 0.091 0.000 0.309 340 F C -1.619 174.225 175.800 0.074 0.000 1.138 340 F CA -1.899 56.145 58.000 0.074 0.000 0.943 340 F CB 0.741 39.812 39.000 0.120 0.000 1.304 340 F HN -0.292 nan 8.300 nan 0.000 0.445 341 A N 1.845 124.890 122.820 0.376 0.000 2.317 341 A HA 0.781 5.156 4.320 0.091 0.000 0.327 341 A C -0.345 177.412 177.584 0.289 0.000 1.178 341 A CA -0.688 51.528 52.037 0.300 0.000 0.817 341 A CB 1.133 20.232 19.000 0.165 0.000 1.189 341 A HN 1.000 nan 8.150 nan 0.000 0.489 342 L N 0.846 122.227 121.223 0.263 0.000 2.556 342 L HA 0.067 4.461 4.340 0.091 0.000 0.226 342 L C 1.187 178.079 176.870 0.035 0.000 1.089 342 L CA 0.390 55.238 54.840 0.013 0.000 0.864 342 L CB -0.057 41.824 42.059 -0.297 0.000 1.067 342 L HN 0.794 nan 8.230 nan 0.000 0.477 343 D N 0.879 121.332 120.400 0.089 0.000 2.133 343 D HA -0.176 4.519 4.640 0.091 0.000 0.195 343 D C -0.846 175.479 176.300 0.041 0.000 0.997 343 D CA 1.369 55.403 54.000 0.057 0.000 0.840 343 D CB -0.919 39.919 40.800 0.065 0.000 0.947 343 D HN 0.241 nan 8.370 nan 0.000 0.452 344 P HA -0.089 nan 4.420 nan 0.000 0.221 344 P C 1.029 178.355 177.300 0.044 0.000 1.145 344 P CA 0.863 63.994 63.100 0.050 0.000 0.795 344 P CB 0.062 31.805 31.700 0.072 0.000 0.775 345 L N -1.868 119.384 121.223 0.049 0.000 2.270 345 L HA 0.061 4.455 4.340 0.091 0.000 0.210 345 L C 1.114 177.999 176.870 0.024 0.000 1.104 345 L CA 0.225 55.093 54.840 0.047 0.000 0.804 345 L CB -0.444 41.654 42.059 0.066 0.000 0.937 345 L HN -0.104 nan 8.230 nan 0.000 0.450 346 I N 0.363 120.938 120.570 0.008 0.000 2.347 346 I HA -0.037 4.187 4.170 0.091 0.000 0.294 346 I C 1.312 177.405 176.117 -0.039 0.000 1.090 346 I CA 0.159 61.455 61.300 -0.007 0.000 1.314 346 I CB 1.179 39.173 38.000 -0.011 0.000 1.423 346 I HN -0.059 nan 8.210 nan 0.000 0.503 347 T N 4.364 118.887 114.554 -0.051 0.000 3.015 347 T HA 0.149 4.553 4.350 0.091 0.000 0.250 347 T C 0.158 174.574 174.700 -0.474 0.000 1.057 347 T CA 0.653 62.634 62.100 -0.197 0.000 1.066 347 T CB -0.037 68.759 68.868 -0.120 0.000 0.959 347 T HN 0.600 nan 8.240 nan 0.000 0.488 348 H N -0.918 118.137 119.070 -0.024 0.000 2.974 348 H HA 0.626 5.237 4.556 0.092 0.000 0.366 348 H C -1.506 173.799 175.328 -0.038 0.000 1.155 348 H CA -0.675 55.354 56.048 -0.032 0.000 1.186 348 H CB 2.179 31.915 29.762 -0.043 0.000 1.799 348 H HN -0.049 nan 8.280 nan 0.000 0.541 349 V N 4.371 124.332 119.914 0.079 0.000 2.482 349 V HA 0.386 4.561 4.120 0.091 0.000 0.295 349 V C -0.755 175.344 176.094 0.008 0.000 1.026 349 V CA -0.502 61.812 62.300 0.024 0.000 0.856 349 V CB 1.371 33.197 31.823 0.005 0.000 1.001 349 V HN 0.497 nan 8.190 nan 0.000 0.424 350 L N 6.619 127.827 121.223 -0.026 0.000 2.370 350 L HA 0.643 5.038 4.340 0.091 0.000 0.266 350 L C -2.424 174.395 176.870 -0.086 0.000 1.002 350 L CA -2.022 52.787 54.840 -0.053 0.000 0.818 350 L CB 3.359 45.374 42.059 -0.074 0.000 1.325 350 L HN 0.376 nan 8.230 nan 0.000 0.418 351 P HA -0.041 nan 4.420 nan 0.000 0.271 351 P C 0.613 177.819 177.300 -0.157 0.000 1.218 351 P CA -0.190 62.850 63.100 -0.099 0.000 0.780 351 P CB 0.682 32.344 31.700 -0.063 0.000 0.901 352 F N 3.556 123.261 119.950 -0.409 0.000 2.111 352 F HA -0.275 4.305 4.527 0.088 0.000 0.300 352 F C 1.886 177.498 175.800 -0.314 0.000 1.088 352 F CA 2.108 59.790 58.000 -0.531 0.000 1.243 352 F CB -0.580 37.884 39.000 -0.892 0.000 0.996 352 F HN 0.321 nan 8.300 nan 0.000 0.483 353 E N 0.443 120.393 120.200 -0.417 0.000 2.333 353 E HA -0.211 4.193 4.350 0.091 0.000 0.198 353 E C 1.114 177.503 176.600 -0.351 0.000 1.007 353 E CA 1.159 57.302 56.400 -0.428 0.000 0.845 353 E CB -0.796 28.799 29.700 -0.176 0.000 0.766 353 E HN 0.493 nan 8.360 nan 0.000 0.507 354 K N 0.920 121.149 120.400 -0.285 0.000 2.684 354 K HA 0.254 4.629 4.320 0.091 0.000 0.215 354 K C 1.496 177.961 176.600 -0.224 0.000 1.073 354 K CA -0.251 55.915 56.287 -0.202 0.000 1.197 354 K CB 0.045 32.466 32.500 -0.133 0.000 0.955 354 K HN 0.085 nan 8.250 nan 0.000 0.473 355 I N 0.877 121.232 120.570 -0.359 0.000 2.163 355 I HA -0.381 3.844 4.170 0.091 0.000 0.243 355 I C 1.441 177.516 176.117 -0.071 0.000 1.085 355 I CA 1.561 62.653 61.300 -0.347 0.000 1.347 355 I CB 0.126 37.717 38.000 -0.683 0.000 1.044 355 I HN 0.377 nan 8.210 nan 0.000 0.408 356 N N 0.786 119.456 118.700 -0.051 0.000 2.149 356 N HA -0.276 4.518 4.740 0.091 0.000 0.188 356 N C 1.739 177.301 175.510 0.086 0.000 1.019 356 N CA 1.645 54.741 53.050 0.076 0.000 0.857 356 N CB -0.358 38.140 38.487 0.020 0.000 0.997 356 N HN 0.583 nan 8.380 nan 0.000 0.426 357 E N 0.337 120.537 120.200 -0.000 0.000 2.106 357 E HA -0.088 4.316 4.350 0.091 0.000 0.192 357 E C 1.903 178.479 176.600 -0.040 0.000 0.984 357 E CA 0.970 57.355 56.400 -0.025 0.000 0.806 357 E CB -0.156 29.508 29.700 -0.059 0.000 0.750 357 E HN 0.336 nan 8.360 nan 0.000 0.458 358 G N -0.145 108.627 108.800 -0.048 0.000 2.422 358 G HA2 -0.223 3.792 3.960 0.091 0.000 0.218 358 G HA3 -0.223 3.792 3.960 0.091 0.000 0.218 358 G C 1.167 175.979 174.900 -0.147 0.000 1.140 358 G CA 0.310 45.335 45.100 -0.125 0.000 0.775 358 G HN 0.225 nan 8.290 nan 0.000 0.545 359 F N 1.353 121.255 119.950 -0.080 0.000 2.367 359 F HA 0.080 4.667 4.527 0.101 0.000 0.298 359 F C 2.268 178.054 175.800 -0.022 0.000 1.094 359 F CA 0.935 58.927 58.000 -0.013 0.000 1.409 359 F CB 0.155 39.205 39.000 0.084 0.000 1.064 359 F HN 0.057 nan 8.300 nan 0.000 0.528 360 D N 0.198 120.661 120.400 0.105 0.000 2.144 360 D HA -0.126 4.568 4.640 0.091 0.000 0.200 360 D C 2.445 178.728 176.300 -0.029 0.000 0.978 360 D CA 1.092 55.113 54.000 0.036 0.000 0.833 360 D CB -0.469 40.336 40.800 0.008 0.000 0.961 360 D HN 0.255 nan 8.370 nan 0.000 0.470 361 L N 0.224 121.390 121.223 -0.096 0.000 2.093 361 L HA -0.129 4.266 4.340 0.091 0.000 0.208 361 L C 2.420 179.216 176.870 -0.123 0.000 1.085 361 L CA 0.407 55.145 54.840 -0.169 0.000 0.755 361 L CB -0.272 41.585 42.059 -0.336 0.000 0.904 361 L HN 0.059 nan 8.230 nan 0.000 0.435 362 L N -0.043 121.104 121.223 -0.126 0.000 2.005 362 L HA -0.162 4.232 4.340 0.091 0.000 0.207 362 L C 2.721 179.567 176.870 -0.040 0.000 1.072 362 L CA 1.636 56.408 54.840 -0.114 0.000 0.744 362 L CB -0.374 41.550 42.059 -0.226 0.000 0.895 362 L HN 0.036 nan 8.230 nan 0.000 0.433 363 R N -0.339 120.162 120.500 0.002 0.000 2.120 363 R HA -0.124 4.270 4.340 0.091 0.000 0.234 363 R C 2.401 178.713 176.300 0.019 0.000 1.123 363 R CA 1.476 57.597 56.100 0.035 0.000 0.975 363 R CB -0.605 29.737 30.300 0.069 0.000 0.866 363 R HN 0.681 nan 8.270 nan 0.000 0.446 364 S N -0.874 114.826 115.700 0.000 0.000 2.461 364 S HA 0.030 4.555 4.470 0.091 0.000 0.228 364 S C 1.631 176.231 174.600 -0.000 0.000 1.005 364 S CA 0.714 58.912 58.200 -0.002 0.000 0.942 364 S CB 0.273 63.464 63.200 -0.016 0.000 0.776 364 S HN 0.522 nan 8.310 nan 0.000 0.514 365 G N 1.893 110.691 108.800 -0.004 0.000 2.179 365 G HA2 -0.352 3.662 3.960 0.091 0.000 0.260 365 G HA3 -0.352 3.662 3.960 0.091 0.000 0.260 365 G C 0.569 175.476 174.900 0.011 0.000 0.977 365 G CA 0.541 45.645 45.100 0.006 0.000 0.641 365 G HN 0.822 nan 8.290 nan 0.000 0.533 366 E N -0.178 120.026 120.200 0.006 0.000 2.511 366 E HA 0.344 4.749 4.350 0.091 0.000 0.196 366 E C 0.992 177.650 176.600 0.097 0.000 1.066 366 E CA 0.733 57.154 56.400 0.035 0.000 0.871 366 E CB 0.263 29.978 29.700 0.025 0.000 0.863 366 E HN 0.464 nan 8.360 nan 0.000 0.520 367 S N -0.058 115.677 115.700 0.058 0.000 2.454 367 S HA 0.308 4.833 4.470 0.091 0.000 0.306 367 S C 0.820 175.469 174.600 0.082 0.000 1.100 367 S CA -0.929 57.350 58.200 0.131 0.000 1.087 367 S CB 0.888 64.097 63.200 0.014 0.000 1.019 367 S HN 0.177 nan 8.310 nan 0.000 0.480 368 I N 3.011 123.640 120.570 0.097 0.000 2.235 368 I HA 0.259 4.484 4.170 0.091 0.000 0.241 368 I C 1.007 177.152 176.117 0.046 0.000 1.085 368 I CA 1.005 62.340 61.300 0.057 0.000 1.378 368 I CB -0.307 37.722 38.000 0.048 0.000 1.076 368 I HN 0.520 nan 8.210 nan 0.000 0.415 369 R N 0.242 120.777 120.500 0.058 0.000 2.508 369 R HA 0.337 4.732 4.340 0.091 0.000 0.283 369 R C -1.276 175.050 176.300 0.044 0.000 1.120 369 R CA -0.222 55.896 56.100 0.030 0.000 0.958 369 R CB 1.790 32.105 30.300 0.025 0.000 1.215 369 R HN -0.035 nan 8.270 nan 0.000 0.427 370 T N 4.486 119.038 114.554 -0.003 0.000 2.795 370 T HA 0.524 4.928 4.350 0.091 0.000 0.282 370 T C 0.224 174.905 174.700 -0.031 0.000 0.980 370 T CA -0.455 61.642 62.100 -0.005 0.000 1.012 370 T CB 0.856 69.673 68.868 -0.085 0.000 0.936 370 T HN 0.216 nan 8.240 nan 0.000 0.457 371 I N 4.192 124.756 120.570 -0.010 0.000 2.378 371 I HA 0.380 4.605 4.170 0.091 0.000 0.291 371 I C -0.090 176.008 176.117 -0.031 0.000 0.992 371 I CA -0.871 60.424 61.300 -0.008 0.000 1.154 371 I CB 1.417 39.420 38.000 0.004 0.000 1.315 371 I HN 0.483 nan 8.210 nan 0.000 0.448 372 L N 6.048 127.247 121.223 -0.040 0.000 2.275 372 L HA 0.435 4.829 4.340 0.091 0.000 0.288 372 L C 0.476 177.253 176.870 -0.155 0.000 1.046 372 L CA -0.474 54.296 54.840 -0.117 0.000 0.805 372 L CB 1.506 43.480 42.059 -0.142 0.000 1.193 372 L HN 0.641 nan 8.230 nan 0.000 0.426 373 T N -0.912 113.533 114.554 -0.182 0.000 2.859 373 T HA 0.660 5.064 4.350 0.091 0.000 0.281 373 T C -0.316 174.234 174.700 -0.250 0.000 1.005 373 T CA -0.587 61.445 62.100 -0.113 0.000 1.025 373 T CB 1.375 70.233 68.868 -0.017 0.000 0.977 373 T HN 0.106 nan 8.240 nan 0.000 0.458 374 F N 0.000 119.948 119.950 -0.003 0.000 2.286 374 F HA 0.000 4.578 4.527 0.086 0.000 0.279 374 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 374 F CB 0.000 38.917 39.000 -0.137 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574