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 1hb7_1_L DATA FIRST_RESID 14 DATA SEQUENCE ALRNQQAMAA NLQARQIVLQ QSYPVIQQVE TQTFDPANRS VFDVTPANVG DATA SEQUENCE IVKGFLVKVT AAITNNHATE AVALTDFGPA NLVQRVIYYD PDNQRHTETS DATA SEQUENCE GWHLHFVNTA KQGAPFLSSM VTDSPIKYGD VMNVIDAPAT IAAGATGELT DATA SEQUENCE MYYWVPLAYS ETDLTGAVLA NVPQSKQRLK LEFANNNTAF AAVGANPLEA DATA SEQUENCE IYQGAGAADC EFEEISYTVY QSYLDQLPVG QNGYILPLID LSTLYNLENS DATA SEQUENCE AQAGLTPNVD FVVQYANLYR YLSTIAVFDN GGSFNAGTDI NYLSQRTANF DATA SEQUENCE SDTRKLDPKT WAAQTRRRIA TDFPKGVYYC DNRDKPIYTL QYGNVGFVVN DATA SEQUENCE PKTVNQNARL LMGYEYFTSR TE 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.584 177.584 0.000 0.000 1.274 14 A CA 0.000 52.038 52.037 0.001 0.000 0.836 14 A CB 0.000 19.001 19.000 0.001 0.000 0.831 15 L N 0.723 121.946 121.223 0.000 0.000 2.718 15 L HA 0.608 4.948 4.340 0.000 0.000 0.242 15 L C 2.169 179.038 176.870 -0.002 0.000 1.203 15 L CA 1.794 56.634 54.840 -0.001 0.000 1.011 15 L CB -2.766 39.292 42.059 -0.001 0.000 1.250 15 L HN 1.250 nan 8.230 nan 0.000 0.437 16 R N 0.641 121.140 120.500 -0.001 0.000 2.119 16 R HA -0.113 4.227 4.340 0.000 0.000 0.222 16 R C 1.980 178.278 176.300 -0.004 0.000 1.088 16 R CA 1.596 57.695 56.100 -0.002 0.000 0.984 16 R CB -1.210 29.090 30.300 -0.000 0.000 0.884 16 R HN 1.012 nan 8.270 nan 0.000 0.447 17 N N -0.661 118.036 118.700 -0.005 0.000 2.333 17 N HA -0.120 4.620 4.740 0.000 0.000 0.178 17 N C 1.810 177.313 175.510 -0.011 0.000 1.018 17 N CA 1.196 54.240 53.050 -0.009 0.000 0.882 17 N CB -0.250 38.231 38.487 -0.009 0.000 0.984 17 N HN 0.595 nan 8.380 nan 0.000 0.434 18 Q N -0.037 119.758 119.800 -0.009 0.000 2.124 18 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 18 Q C 1.737 177.732 176.000 -0.009 0.000 0.977 18 Q CA 1.503 57.300 55.803 -0.009 0.000 0.850 18 Q CB -0.010 28.724 28.738 -0.006 0.000 0.901 18 Q HN 0.620 nan 8.270 nan 0.000 0.429 19 Q N -0.932 118.864 119.800 -0.007 0.000 2.187 19 Q HA -0.026 4.314 4.340 0.000 0.000 0.199 19 Q C 1.941 177.937 176.000 -0.007 0.000 0.957 19 Q CA 0.913 56.712 55.803 -0.006 0.000 0.857 19 Q CB 0.039 28.775 28.738 -0.003 0.000 0.929 19 Q HN 0.372 nan 8.270 nan 0.000 0.453 20 A N 0.833 123.648 122.820 -0.009 0.000 1.898 20 A HA -0.153 4.167 4.320 0.000 0.000 0.216 20 A C 2.054 179.627 177.584 -0.018 0.000 1.181 20 A CA 1.091 53.121 52.037 -0.012 0.000 0.620 20 A CB -0.297 18.696 19.000 -0.013 0.000 0.819 20 A HN 0.209 nan 8.150 nan 0.000 0.442 21 M N -0.308 119.279 119.600 -0.022 0.000 2.086 21 M HA -0.125 4.355 4.480 0.000 0.000 0.261 21 M C 2.531 178.818 176.300 -0.023 0.000 1.067 21 M CA 1.682 56.965 55.300 -0.029 0.000 1.116 21 M CB -1.464 31.118 32.600 -0.029 0.000 1.348 21 M HN 0.490 nan 8.290 nan 0.000 0.407 22 A N 0.082 122.893 122.820 -0.016 0.000 1.902 22 A HA 0.006 4.326 4.320 0.000 0.000 0.217 22 A C 2.418 179.996 177.584 -0.010 0.000 1.181 22 A CA 2.073 54.103 52.037 -0.012 0.000 0.623 22 A CB -0.890 18.105 19.000 -0.008 0.000 0.818 22 A HN 0.483 nan 8.150 nan 0.000 0.443 23 A N 0.289 123.104 122.820 -0.008 0.000 1.902 23 A HA -0.220 4.100 4.320 0.000 0.000 0.217 23 A C 1.963 179.543 177.584 -0.007 0.000 1.181 23 A CA 2.137 54.171 52.037 -0.004 0.000 0.623 23 A CB -0.796 18.203 19.000 -0.002 0.000 0.818 23 A HN 0.651 nan 8.150 nan 0.000 0.443 24 N N -0.290 118.401 118.700 -0.014 0.000 2.025 24 N HA -0.169 4.571 4.740 0.000 0.000 0.194 24 N C 1.602 177.100 175.510 -0.020 0.000 1.044 24 N CA 1.762 54.800 53.050 -0.020 0.000 0.851 24 N CB -0.367 38.099 38.487 -0.034 0.000 1.036 24 N HN 0.283 nan 8.380 nan 0.000 0.422 25 L N 1.250 122.460 121.223 -0.023 0.000 2.042 25 L HA -0.176 4.164 4.340 0.000 0.000 0.210 25 L C 2.347 179.210 176.870 -0.011 0.000 1.076 25 L CA 1.859 56.687 54.840 -0.020 0.000 0.749 25 L CB -1.206 40.842 42.059 -0.019 0.000 0.893 25 L HN 0.433 nan 8.230 nan 0.000 0.432 26 Q N -0.942 118.854 119.800 -0.007 0.000 2.084 26 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 26 Q C 2.120 178.121 176.000 0.001 0.000 0.978 26 Q CA 1.856 57.658 55.803 -0.002 0.000 0.844 26 Q CB -0.210 28.529 28.738 0.001 0.000 0.898 26 Q HN 0.648 nan 8.270 nan 0.000 0.426 27 A N 1.333 124.154 122.820 0.002 0.000 1.902 27 A HA -0.222 4.098 4.320 0.000 0.000 0.217 27 A C 2.139 179.724 177.584 0.002 0.000 1.181 27 A CA 1.532 53.573 52.037 0.007 0.000 0.623 27 A CB -0.701 18.305 19.000 0.010 0.000 0.818 27 A HN 0.437 nan 8.150 nan 0.000 0.443 28 R N -0.315 120.181 120.500 -0.006 0.000 2.073 28 R HA -0.199 4.141 4.340 0.000 0.000 0.234 28 R C 2.347 178.642 176.300 -0.007 0.000 1.134 28 R CA 1.955 58.049 56.100 -0.009 0.000 0.952 28 R CB -0.393 29.898 30.300 -0.016 0.000 0.850 28 R HN 0.709 nan 8.270 nan 0.000 0.433 29 Q N 0.084 119.880 119.800 -0.006 0.000 2.096 29 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 29 Q C 2.234 178.234 176.000 -0.001 0.000 0.982 29 Q CA 1.806 57.606 55.803 -0.004 0.000 0.850 29 Q CB -0.132 28.604 28.738 -0.003 0.000 0.901 29 Q HN 0.456 nan 8.270 nan 0.000 0.422 30 I N -0.181 120.391 120.570 0.003 0.000 2.252 30 I HA -0.234 3.936 4.170 0.000 0.000 0.245 30 I C 2.209 178.331 176.117 0.008 0.000 1.102 30 I CA 0.685 61.990 61.300 0.009 0.000 1.385 30 I CB -0.177 37.833 38.000 0.015 0.000 1.064 30 I HN 0.041 nan 8.210 nan 0.000 0.414 31 V N 1.192 121.107 119.914 0.002 0.000 2.287 31 V HA -0.288 3.832 4.120 0.000 0.000 0.248 31 V C 2.392 178.481 176.094 -0.008 0.000 1.053 31 V CA 1.792 64.088 62.300 -0.006 0.000 1.027 31 V CB -0.437 31.377 31.823 -0.015 0.000 0.646 31 V HN 0.362 nan 8.190 nan 0.000 0.447 32 L N -0.585 120.631 121.223 -0.011 0.000 2.083 32 L HA -0.231 4.109 4.340 0.000 0.000 0.209 32 L C 2.661 179.523 176.870 -0.013 0.000 1.083 32 L CA 1.643 56.471 54.840 -0.020 0.000 0.752 32 L CB -0.577 41.468 42.059 -0.022 0.000 0.899 32 L HN 0.415 nan 8.230 nan 0.000 0.433 33 Q N -0.898 118.901 119.800 -0.001 0.000 2.187 33 Q HA -0.135 4.205 4.340 0.000 0.000 0.199 33 Q C 2.161 178.176 176.000 0.025 0.000 0.957 33 Q CA 0.800 56.608 55.803 0.009 0.000 0.857 33 Q CB 0.060 28.804 28.738 0.009 0.000 0.929 33 Q HN 0.507 nan 8.270 nan 0.000 0.453 34 Q N 0.460 120.275 119.800 0.025 0.000 2.204 34 Q HA 0.037 4.377 4.340 0.000 0.000 0.198 34 Q C 1.310 177.342 176.000 0.053 0.000 0.946 34 Q CA 0.561 56.387 55.803 0.038 0.000 0.859 34 Q CB 0.202 28.959 28.738 0.032 0.000 0.946 34 Q HN 0.258 nan 8.270 nan 0.000 0.474 35 S N -0.503 115.221 115.700 0.040 0.000 2.645 35 S HA 0.341 4.811 4.470 0.000 0.000 0.266 35 S C -0.643 174.019 174.600 0.104 0.000 1.258 35 S CA -0.653 57.581 58.200 0.056 0.000 0.990 35 S CB 0.885 64.093 63.200 0.014 0.000 0.967 35 S HN 0.196 nan 8.310 nan 0.000 0.556 36 Y N 1.843 122.126 120.300 -0.029 0.000 2.376 36 Y HA 0.519 5.069 4.550 0.000 0.000 0.340 36 Y C -2.558 173.292 175.900 -0.083 0.000 0.965 36 Y CA -2.270 55.802 58.100 -0.046 0.000 1.078 36 Y CB 1.951 40.389 38.460 -0.037 0.000 1.193 36 Y HN 0.566 nan 8.280 nan 0.000 0.452 37 P HA 0.197 nan 4.420 nan 0.000 0.271 37 P C -1.267 175.804 177.300 -0.382 0.000 1.216 37 P CA 0.128 62.978 63.100 -0.417 0.000 0.776 37 P CB 1.949 33.399 31.700 -0.416 0.000 0.881 38 V N 4.371 124.026 119.914 -0.431 0.000 2.841 38 V HA 0.477 4.597 4.120 0.000 0.000 0.310 38 V C -0.043 175.810 176.094 -0.402 0.000 1.090 38 V CA -0.737 61.305 62.300 -0.431 0.000 0.930 38 V CB 2.471 33.873 31.823 -0.702 0.000 1.014 38 V HN 0.534 nan 8.190 nan 0.000 0.425 39 I N 4.202 124.686 120.570 -0.144 0.000 2.478 39 I HA 0.639 4.809 4.170 0.000 0.000 0.287 39 I C -0.841 175.377 176.117 0.168 0.000 1.042 39 I CA -0.096 61.221 61.300 0.029 0.000 1.067 39 I CB 1.587 39.607 38.000 0.034 0.000 1.233 39 I HN 0.933 nan 8.210 nan 0.000 0.431 40 Q N 5.767 125.758 119.800 0.318 0.000 2.379 40 Q HA 0.386 4.726 4.340 0.000 0.000 0.278 40 Q C -1.370 174.856 176.000 0.376 0.000 1.068 40 Q CA -0.939 55.081 55.803 0.363 0.000 0.816 40 Q CB 1.932 30.852 28.738 0.304 0.000 1.387 40 Q HN 0.672 nan 8.270 nan 0.000 0.413 41 Q N 1.202 121.148 119.800 0.245 0.000 2.330 41 Q HA 0.105 4.445 4.340 0.000 0.000 0.279 41 Q C -0.557 175.446 176.000 0.005 0.000 1.024 41 Q CA 0.133 55.851 55.803 -0.141 0.000 0.900 41 Q CB 1.085 29.670 28.738 -0.256 0.000 1.221 41 Q HN 0.707 nan 8.270 nan 0.000 0.396 42 V N 2.965 122.876 119.914 -0.004 0.000 2.908 42 V HA 0.191 4.311 4.120 0.000 0.000 0.240 42 V C 0.185 176.298 176.094 0.031 0.000 1.117 42 V CA 0.961 63.299 62.300 0.064 0.000 1.133 42 V CB 0.424 32.325 31.823 0.130 0.000 0.857 42 V HN 0.926 nan 8.190 nan 0.000 0.478 43 E N -1.072 119.134 120.200 0.009 0.000 2.388 43 E HA 0.407 4.757 4.350 0.000 0.000 0.282 43 E C -1.653 174.925 176.600 -0.037 0.000 1.026 43 E CA -0.345 56.067 56.400 0.019 0.000 0.820 43 E CB 2.219 31.985 29.700 0.110 0.000 1.226 43 E HN 0.158 nan 8.360 nan 0.000 0.432 44 T N 2.560 117.024 114.554 -0.150 0.000 2.912 44 T HA 0.495 4.845 4.350 0.000 0.000 0.299 44 T C -1.296 173.123 174.700 -0.467 0.000 1.052 44 T CA -0.626 61.282 62.100 -0.319 0.000 0.996 44 T CB 1.748 70.492 68.868 -0.206 0.000 1.070 44 T HN 0.458 nan 8.240 nan 0.000 0.465 45 Q N 0.786 120.093 119.800 -0.821 0.000 2.353 45 Q HA 0.582 4.922 4.340 0.000 0.000 0.275 45 Q C -1.662 174.061 176.000 -0.462 0.000 1.029 45 Q CA -0.603 54.835 55.803 -0.607 0.000 0.848 45 Q CB 2.142 30.472 28.738 -0.679 0.000 1.390 45 Q HN 0.646 nan 8.270 nan 0.000 0.401 46 T N 3.613 118.048 114.554 -0.199 0.000 2.824 46 T HA 0.772 5.122 4.350 0.000 0.000 0.282 46 T C -1.221 173.479 174.700 -0.001 0.000 0.993 46 T CA -0.371 61.624 62.100 -0.175 0.000 0.967 46 T CB 0.359 69.133 68.868 -0.158 0.000 0.960 46 T HN 0.458 nan 8.240 nan 0.000 0.441 47 F N -0.204 119.637 119.950 -0.181 0.000 2.779 47 F HA 0.733 5.260 4.527 0.000 0.000 0.316 47 F C -1.592 174.174 175.800 -0.057 0.000 1.164 47 F CA -1.318 56.641 58.000 -0.068 0.000 0.924 47 F CB 1.147 40.170 39.000 0.039 0.000 1.348 47 F HN 0.301 nan 8.300 nan 0.000 0.467 48 D N 2.274 122.755 120.400 0.134 0.000 2.349 48 D HA 0.366 5.006 4.640 0.000 0.000 0.232 48 D C -1.893 174.560 176.300 0.256 0.000 1.071 48 D CA -2.616 51.419 54.000 0.059 0.000 0.832 48 D CB 2.248 43.102 40.800 0.090 0.000 1.086 48 D HN 0.323 nan 8.370 nan 0.000 0.504 49 P HA -0.078 nan 4.420 nan 0.000 0.228 49 P C 0.881 178.303 177.300 0.203 0.000 1.151 49 P CA 0.416 63.681 63.100 0.274 0.000 0.770 49 P CB 0.263 31.981 31.700 0.030 0.000 0.786 50 A N -0.094 122.834 122.820 0.179 0.000 2.066 50 A HA -0.110 4.210 4.320 0.000 0.000 0.218 50 A C 2.068 179.724 177.584 0.121 0.000 1.157 50 A CA 1.138 53.266 52.037 0.151 0.000 0.670 50 A CB -0.738 18.347 19.000 0.142 0.000 0.804 50 A HN 0.144 nan 8.150 nan 0.000 0.453 51 N N -1.017 117.765 118.700 0.138 0.000 2.349 51 N HA 0.081 4.821 4.740 0.000 0.000 0.180 51 N C 0.753 176.303 175.510 0.066 0.000 1.024 51 N CA 0.656 53.768 53.050 0.102 0.000 0.869 51 N CB 0.113 38.672 38.487 0.119 0.000 1.022 51 N HN 0.517 nan 8.380 nan 0.000 0.433 52 R N -0.175 120.385 120.500 0.101 0.000 2.561 52 R HA 0.230 4.570 4.340 0.000 0.000 0.266 52 R C -0.684 175.615 176.300 -0.001 0.000 1.091 52 R CA -0.044 56.022 56.100 -0.058 0.000 0.927 52 R CB 0.886 31.044 30.300 -0.236 0.000 1.240 52 R HN 0.098 nan 8.270 nan 0.000 0.449 53 S N 1.076 116.747 115.700 -0.048 0.000 2.733 53 S HA 0.209 4.679 4.470 0.000 0.000 0.247 53 S C -0.231 174.457 174.600 0.148 0.000 1.043 53 S CA -0.233 58.068 58.200 0.169 0.000 1.066 53 S CB 0.826 64.150 63.200 0.207 0.000 1.045 53 S HN 0.164 nan 8.310 nan 0.000 0.586 54 V N 2.709 122.496 119.914 -0.212 0.000 2.417 54 V HA 0.643 4.763 4.120 0.000 0.000 0.291 54 V C -1.339 174.450 176.094 -0.509 0.000 1.024 54 V CA -0.553 61.636 62.300 -0.186 0.000 0.861 54 V CB 0.963 32.686 31.823 -0.167 0.000 0.985 54 V HN 0.405 nan 8.190 nan 0.000 0.436 55 F N 2.084 121.972 119.950 -0.103 0.000 2.556 55 F HA 0.473 5.000 4.527 0.000 0.000 0.314 55 F C -0.069 175.651 175.800 -0.133 0.000 1.106 55 F CA -0.836 57.102 58.000 -0.104 0.000 0.911 55 F CB 1.919 40.883 39.000 -0.059 0.000 1.190 55 F HN 0.385 nan 8.300 nan 0.000 0.448 56 D N 3.170 123.590 120.400 0.034 0.000 2.427 56 D HA 0.360 5.000 4.640 0.000 0.000 0.226 56 D C -0.967 175.334 176.300 0.001 0.000 1.076 56 D CA -0.068 53.915 54.000 -0.027 0.000 0.849 56 D CB 1.428 42.188 40.800 -0.065 0.000 1.052 56 D HN 0.198 nan 8.370 nan 0.000 0.515 57 V N 3.306 123.195 119.914 -0.042 0.000 2.546 57 V HA 0.295 4.415 4.120 0.000 0.000 0.284 57 V C 0.794 176.848 176.094 -0.067 0.000 1.050 57 V CA -0.333 61.947 62.300 -0.032 0.000 0.981 57 V CB 1.668 33.435 31.823 -0.093 0.000 0.990 57 V HN 0.503 nan 8.190 nan 0.000 0.474 58 T N 6.739 121.278 114.554 -0.025 0.000 2.929 58 T HA 0.359 4.709 4.350 0.000 0.000 0.331 58 T C -2.368 172.335 174.700 0.006 0.000 1.120 58 T CA -0.901 61.183 62.100 -0.026 0.000 0.973 58 T CB 0.988 69.849 68.868 -0.013 0.000 1.036 58 T HN 0.481 nan 8.240 nan 0.000 0.502 59 P HA 0.310 nan 4.420 nan 0.000 0.269 59 P C -0.533 176.824 177.300 0.095 0.000 1.215 59 P CA -0.434 62.744 63.100 0.130 0.000 0.780 59 P CB 0.459 32.330 31.700 0.285 0.000 0.898 60 A N 2.298 125.169 122.820 0.085 0.000 2.388 60 A HA 0.220 4.540 4.320 0.000 0.000 0.257 60 A C 0.144 177.709 177.584 -0.032 0.000 1.095 60 A CA -0.273 51.769 52.037 0.009 0.000 0.791 60 A CB -0.288 18.697 19.000 -0.025 0.000 1.029 60 A HN 0.465 nan 8.150 nan 0.000 0.489 61 N N 1.207 119.885 118.700 -0.037 0.000 2.602 61 N HA 0.427 5.167 4.740 0.000 0.000 0.238 61 N C -1.246 174.205 175.510 -0.098 0.000 1.084 61 N CA 0.171 53.196 53.050 -0.041 0.000 0.952 61 N CB 0.901 39.384 38.487 -0.007 0.000 1.244 61 N HN 0.307 nan 8.380 nan 0.000 0.512 62 V N 0.317 120.112 119.914 -0.199 0.000 2.711 62 V HA 0.625 4.745 4.120 0.000 0.000 0.304 62 V C 0.829 176.783 176.094 -0.233 0.000 1.097 62 V CA -0.657 61.487 62.300 -0.260 0.000 0.906 62 V CB 1.331 32.866 31.823 -0.479 0.000 1.015 62 V HN 0.782 nan 8.190 nan 0.000 0.427 63 G N 4.903 113.653 108.800 -0.083 0.000 2.582 63 G HA2 -0.265 3.695 3.960 0.000 0.000 0.300 63 G HA3 -0.265 3.695 3.960 0.000 0.000 0.300 63 G C -0.121 174.770 174.900 -0.015 0.000 1.300 63 G CA 0.481 45.562 45.100 -0.030 0.000 0.959 63 G HN 0.842 nan 8.290 nan 0.000 0.548 64 I N 0.657 121.241 120.570 0.023 0.000 2.325 64 I HA 0.353 4.523 4.170 0.000 0.000 0.291 64 I C 0.458 176.611 176.117 0.059 0.000 1.019 64 I CA -0.636 60.678 61.300 0.024 0.000 1.302 64 I CB 1.456 39.460 38.000 0.007 0.000 1.401 64 I HN 0.302 nan 8.210 nan 0.000 0.485 65 V N 7.602 127.523 119.914 0.013 0.000 2.432 65 V HA 0.170 4.290 4.120 0.000 0.000 0.275 65 V C 0.810 176.842 176.094 -0.105 0.000 1.043 65 V CA -0.301 61.971 62.300 -0.047 0.000 0.925 65 V CB 1.226 32.983 31.823 -0.110 0.000 0.985 65 V HN 0.743 nan 8.190 nan 0.000 0.466 66 K N 2.790 123.127 120.400 -0.104 0.000 2.308 66 K HA 0.484 4.804 4.320 0.000 0.000 0.197 66 K C 0.801 177.299 176.600 -0.169 0.000 1.049 66 K CA 0.705 56.970 56.287 -0.037 0.000 0.991 66 K CB 0.670 33.236 32.500 0.109 0.000 0.836 66 K HN 0.934 nan 8.250 nan 0.000 0.500 67 G N -0.170 108.301 108.800 -0.549 0.000 2.315 67 G HA2 0.343 4.303 3.960 0.000 0.000 0.294 67 G HA3 0.343 4.303 3.960 0.000 0.000 0.294 67 G C -1.952 172.068 174.900 -1.467 0.000 1.300 67 G CA -1.061 43.357 45.100 -1.136 0.000 0.843 67 G HN -0.013 nan 8.290 nan 0.000 0.527 68 F N -0.519 118.844 119.950 -0.979 0.000 2.547 68 F HA 0.674 5.201 4.527 0.000 0.000 0.316 68 F C -0.222 175.468 175.800 -0.183 0.000 1.121 68 F CA -0.849 56.922 58.000 -0.382 0.000 0.911 68 F CB 2.355 41.229 39.000 -0.210 0.000 1.179 68 F HN 0.423 nan 8.300 nan 0.000 0.443 69 L N 4.357 125.852 121.223 0.453 0.000 2.272 69 L HA 0.721 5.061 4.340 0.000 0.000 0.289 69 L C -1.052 176.156 176.870 0.563 0.000 1.032 69 L CA -0.518 54.714 54.840 0.653 0.000 0.810 69 L CB 1.154 43.633 42.059 0.700 0.000 1.205 69 L HN 0.409 nan 8.230 nan 0.000 0.422 70 V N 5.639 125.846 119.914 0.488 0.000 2.357 70 V HA 0.391 4.511 4.120 0.000 0.000 0.284 70 V C 0.057 176.313 176.094 0.270 0.000 1.018 70 V CA -0.822 61.698 62.300 0.366 0.000 0.841 70 V CB 1.169 33.143 31.823 0.251 0.000 0.991 70 V HN 0.722 nan 8.190 nan 0.000 0.437 71 K N 4.287 124.757 120.400 0.118 0.000 2.201 71 K HA 0.675 4.995 4.320 0.000 0.000 0.278 71 K C -1.325 175.243 176.600 -0.054 0.000 1.027 71 K CA -0.342 55.728 56.287 -0.363 0.000 0.909 71 K CB 1.481 33.835 32.500 -0.244 0.000 1.062 71 K HN 0.498 nan 8.250 nan 0.000 0.465 72 V N 3.666 123.532 119.914 -0.080 0.000 2.577 72 V HA 0.334 4.454 4.120 0.000 0.000 0.303 72 V C -0.288 175.822 176.094 0.027 0.000 1.042 72 V CA -0.828 61.537 62.300 0.108 0.000 0.872 72 V CB 1.643 33.660 31.823 0.323 0.000 0.998 72 V HN 1.022 nan 8.190 nan 0.000 0.423 73 T N 1.373 115.929 114.554 0.003 0.000 2.924 73 T HA 0.977 5.327 4.350 0.000 0.000 0.291 73 T C -0.466 174.232 174.700 -0.003 0.000 1.045 73 T CA -0.447 61.658 62.100 0.007 0.000 1.015 73 T CB 2.365 71.227 68.868 -0.010 0.000 1.103 73 T HN 1.451 nan 8.240 nan 0.000 0.496 74 A N 0.367 123.222 122.820 0.057 0.000 2.612 74 A HA 0.898 5.218 4.320 0.000 0.000 0.293 74 A C -1.110 176.552 177.584 0.130 0.000 1.075 74 A CA -0.731 51.367 52.037 0.103 0.000 0.680 74 A CB 1.095 20.262 19.000 0.277 0.000 1.279 74 A HN 1.733 nan 8.150 nan 0.000 0.411 75 A N 0.989 123.894 122.820 0.142 0.000 2.330 75 A HA 0.798 5.118 4.320 0.000 0.000 0.313 75 A C -0.907 176.751 177.584 0.123 0.000 1.124 75 A CA -0.294 51.802 52.037 0.097 0.000 0.774 75 A CB 0.516 19.543 19.000 0.045 0.000 1.198 75 A HN 0.797 nan 8.150 nan 0.000 0.465 76 I N 1.593 122.186 120.570 0.037 0.000 2.545 76 I HA 0.427 4.597 4.170 0.000 0.000 0.292 76 I C -0.327 175.711 176.117 -0.131 0.000 1.040 76 I CA -0.290 60.974 61.300 -0.059 0.000 1.068 76 I CB 2.730 40.668 38.000 -0.104 0.000 1.251 76 I HN 0.577 nan 8.210 nan 0.000 0.424 77 T N 4.006 118.461 114.554 -0.164 0.000 2.807 77 T HA 0.274 4.624 4.350 0.000 0.000 0.279 77 T C -0.395 174.151 174.700 -0.257 0.000 0.993 77 T CA -0.602 61.396 62.100 -0.171 0.000 0.970 77 T CB 1.149 69.956 68.868 -0.101 0.000 0.950 77 T HN 0.417 nan 8.240 nan 0.000 0.441 78 N N 2.760 121.320 118.700 -0.234 0.000 2.485 78 N HA 0.189 4.929 4.740 0.000 0.000 0.243 78 N C -0.016 175.413 175.510 -0.135 0.000 0.987 78 N CA -0.518 52.390 53.050 -0.237 0.000 0.940 78 N CB 0.408 38.760 38.487 -0.224 0.000 1.122 78 N HN 0.368 nan 8.380 nan 0.000 0.509 79 N N 1.507 120.135 118.700 -0.119 0.000 2.276 79 N HA -0.039 4.701 4.740 0.000 0.000 0.212 79 N C -0.321 175.159 175.510 -0.050 0.000 1.127 79 N CA -0.112 52.892 53.050 -0.076 0.000 0.834 79 N CB -0.188 38.251 38.487 -0.079 0.000 1.014 79 N HN 0.654 nan 8.380 nan 0.000 0.491 80 H N 0.319 119.324 119.070 -0.109 0.000 2.871 80 H HA 0.196 4.752 4.556 0.000 0.000 0.355 80 H C 1.325 176.615 175.328 -0.063 0.000 1.092 80 H CA 0.386 56.385 56.048 -0.082 0.000 1.420 80 H CB 1.095 30.806 29.762 -0.084 0.000 1.400 80 H HN 0.132 nan 8.280 nan 0.000 0.604 81 A N 2.581 125.193 122.820 -0.346 0.000 1.969 81 A HA -0.125 4.195 4.320 0.000 0.000 0.218 81 A C 1.868 179.466 177.584 0.024 0.000 1.169 81 A CA 2.169 54.119 52.037 -0.146 0.000 0.635 81 A CB -0.455 18.423 19.000 -0.203 0.000 0.810 81 A HN 0.889 nan 8.150 nan 0.000 0.445 82 T N -5.200 109.496 114.554 0.237 0.000 3.074 82 T HA 0.178 4.528 4.350 0.000 0.000 0.258 82 T C 0.160 174.940 174.700 0.134 0.000 0.891 82 T CA -0.260 61.941 62.100 0.169 0.000 0.867 82 T CB 0.118 69.055 68.868 0.116 0.000 1.261 82 T HN 0.199 nan 8.240 nan 0.000 0.537 83 E N 1.740 122.026 120.200 0.143 0.000 2.242 83 E HA 0.744 5.094 4.350 0.000 0.000 0.275 83 E C -0.186 176.327 176.600 -0.146 0.000 1.002 83 E CA -0.420 55.890 56.400 -0.150 0.000 0.841 83 E CB 1.936 31.364 29.700 -0.453 0.000 1.109 83 E HN 0.538 nan 8.360 nan 0.000 0.394 84 A N 1.680 124.436 122.820 -0.107 0.000 2.247 84 A HA 0.684 5.004 4.320 0.000 0.000 0.313 84 A C -0.113 177.418 177.584 -0.089 0.000 1.109 84 A CA -0.545 51.440 52.037 -0.087 0.000 0.890 84 A CB 0.744 19.715 19.000 -0.047 0.000 1.239 84 A HN 0.400 nan 8.150 nan 0.000 0.506 85 V N -4.018 115.860 119.914 -0.059 0.000 3.007 85 V HA 0.936 5.056 4.120 0.000 0.000 0.311 85 V C -0.224 175.955 176.094 0.142 0.000 1.120 85 V CA -0.333 61.982 62.300 0.024 0.000 0.980 85 V CB 1.099 32.934 31.823 0.019 0.000 1.033 85 V HN 1.857 nan 8.190 nan 0.000 0.429 86 A N 2.759 125.716 122.820 0.229 0.000 2.413 86 A HA 0.856 5.176 4.320 0.000 0.000 0.307 86 A C -0.551 177.157 177.584 0.207 0.000 1.087 86 A CA -0.978 51.203 52.037 0.240 0.000 0.750 86 A CB 1.458 20.517 19.000 0.099 0.000 1.296 86 A HN 1.082 nan 8.150 nan 0.000 0.423 87 L N 1.835 123.076 121.223 0.031 0.000 2.514 87 L HA 0.152 4.492 4.340 0.000 0.000 0.280 87 L C 1.487 178.261 176.870 -0.160 0.000 1.223 87 L CA 0.102 54.761 54.840 -0.301 0.000 0.864 87 L CB 0.513 42.426 42.059 -0.243 0.000 1.118 87 L HN 0.997 nan 8.230 nan 0.000 0.494 88 T N -2.000 112.430 114.554 -0.206 0.000 2.770 88 T HA 0.090 4.440 4.350 0.000 0.000 0.281 88 T C 0.741 175.359 174.700 -0.137 0.000 0.981 88 T CA -0.792 61.203 62.100 -0.174 0.000 0.955 88 T CB 0.793 69.523 68.868 -0.230 0.000 1.060 88 T HN 0.503 nan 8.240 nan 0.000 0.531 89 D N -0.240 120.052 120.400 -0.180 0.000 2.178 89 D HA -0.011 4.629 4.640 0.000 0.000 0.201 89 D C 1.520 177.976 176.300 0.260 0.000 0.980 89 D CA 1.043 55.032 54.000 -0.017 0.000 0.842 89 D CB -0.221 40.523 40.800 -0.093 0.000 0.948 89 D HN 0.469 nan 8.370 nan 0.000 0.472 90 F N 0.196 120.083 119.950 -0.104 0.000 2.473 90 F HA 0.242 4.769 4.527 0.000 0.000 0.294 90 F C 2.200 177.953 175.800 -0.079 0.000 1.103 90 F CA 0.429 58.405 58.000 -0.041 0.000 1.442 90 F CB -0.946 38.006 39.000 -0.080 0.000 1.097 90 F HN -0.020 nan 8.300 nan 0.000 0.547 91 G N 2.647 111.473 108.800 0.043 0.000 2.685 91 G HA2 -0.341 3.619 3.960 0.000 0.000 0.329 91 G HA3 -0.341 3.619 3.960 0.000 0.000 0.329 91 G C -1.109 173.764 174.900 -0.045 0.000 1.271 91 G CA 0.579 45.621 45.100 -0.098 0.000 1.003 91 G HN 0.210 nan 8.290 nan 0.000 0.549 92 P HA 0.044 nan 4.420 nan 0.000 0.225 92 P C 1.661 178.972 177.300 0.018 0.000 1.148 92 P CA 2.313 65.419 63.100 0.010 0.000 0.779 92 P CB -0.379 31.320 31.700 -0.002 0.000 0.780 93 A N 0.185 122.974 122.820 -0.052 0.000 2.121 93 A HA -0.115 4.205 4.320 0.000 0.000 0.218 93 A C 1.878 179.595 177.584 0.221 0.000 1.154 93 A CA 1.110 53.114 52.037 -0.055 0.000 0.679 93 A CB -1.033 17.829 19.000 -0.229 0.000 0.795 93 A HN 0.128 nan 8.150 nan 0.000 0.458 94 N N -0.363 118.464 118.700 0.213 0.000 2.314 94 N HA 0.174 4.914 4.740 0.000 0.000 0.200 94 N C 1.104 176.754 175.510 0.235 0.000 1.135 94 N CA 0.099 53.296 53.050 0.246 0.000 0.835 94 N CB 0.030 38.646 38.487 0.215 0.000 0.989 94 N HN 0.482 nan 8.380 nan 0.000 0.478 95 L N -0.295 121.099 121.223 0.285 0.000 2.141 95 L HA -0.012 4.328 4.340 0.000 0.000 0.209 95 L C 0.328 177.375 176.870 0.295 0.000 1.094 95 L CA 0.805 55.844 54.840 0.331 0.000 0.763 95 L CB 0.192 42.469 42.059 0.363 0.000 0.908 95 L HN -0.116 nan 8.230 nan 0.000 0.437 96 V N 0.002 120.012 119.914 0.161 0.000 2.370 96 V HA 0.120 4.240 4.120 0.000 0.000 0.283 96 V C 0.558 176.558 176.094 -0.157 0.000 1.023 96 V CA -0.524 61.646 62.300 -0.217 0.000 0.857 96 V CB 1.677 33.067 31.823 -0.722 0.000 0.985 96 V HN 0.184 nan 8.190 nan 0.000 0.443 97 Q N 3.571 123.290 119.800 -0.134 0.000 2.123 97 Q HA 0.200 4.540 4.340 0.000 0.000 0.196 97 Q C 0.453 176.361 176.000 -0.153 0.000 0.958 97 Q CA 1.018 56.784 55.803 -0.061 0.000 0.841 97 Q CB 0.441 29.180 28.738 0.000 0.000 0.915 97 Q HN 0.613 nan 8.270 nan 0.000 0.455 98 R N -0.758 119.601 120.500 -0.236 0.000 2.707 98 R HA 0.616 4.956 4.340 0.000 0.000 0.272 98 R C -1.399 174.709 176.300 -0.320 0.000 1.011 98 R CA -0.483 55.468 56.100 -0.248 0.000 0.893 98 R CB 2.375 32.579 30.300 -0.160 0.000 1.233 98 R HN -0.181 nan 8.270 nan 0.000 0.464 99 V N 3.215 122.949 119.914 -0.301 0.000 2.686 99 V HA 0.578 4.698 4.120 0.000 0.000 0.306 99 V C -1.029 174.933 176.094 -0.221 0.000 1.065 99 V CA -0.742 61.376 62.300 -0.303 0.000 0.894 99 V CB 2.084 33.695 31.823 -0.354 0.000 1.004 99 V HN 0.533 nan 8.190 nan 0.000 0.424 100 I N 4.683 125.142 120.570 -0.184 0.000 2.569 100 I HA 0.491 4.661 4.170 0.000 0.000 0.290 100 I C -1.162 174.871 176.117 -0.139 0.000 1.088 100 I CA -0.523 60.672 61.300 -0.175 0.000 1.047 100 I CB 1.973 39.884 38.000 -0.148 0.000 1.237 100 I HN 0.638 nan 8.210 nan 0.000 0.421 101 Y N 6.099 126.215 120.300 -0.308 0.000 2.393 101 Y HA 0.715 5.265 4.550 0.000 0.000 0.341 101 Y C -1.732 173.995 175.900 -0.287 0.000 0.988 101 Y CA -0.849 57.108 58.100 -0.238 0.000 1.078 101 Y CB 1.350 39.680 38.460 -0.216 0.000 1.203 101 Y HN 0.464 nan 8.280 nan 0.000 0.453 102 Y N 4.121 123.864 120.300 -0.928 0.000 2.425 102 Y HA 0.305 4.855 4.550 0.000 0.000 0.344 102 Y C -0.250 175.083 175.900 -0.945 0.000 0.969 102 Y CA -1.178 56.561 58.100 -0.602 0.000 1.052 102 Y CB 1.314 39.582 38.460 -0.320 0.000 1.215 102 Y HN 0.716 nan 8.280 nan 0.000 0.451 103 D N 2.269 122.519 120.400 -0.249 0.000 2.478 103 D HA 0.252 4.892 4.640 0.000 0.000 0.269 103 D C -2.195 174.098 176.300 -0.013 0.000 1.232 103 D CA -2.226 51.725 54.000 -0.082 0.000 1.059 103 D CB 0.243 41.179 40.800 0.228 0.000 1.104 103 D HN 0.164 nan 8.370 nan 0.000 0.566 104 P HA -0.069 nan 4.420 nan 0.000 0.221 104 P C 0.076 177.394 177.300 0.029 0.000 1.145 104 P CA 1.061 64.177 63.100 0.026 0.000 0.795 104 P CB 0.097 31.825 31.700 0.046 0.000 0.775 105 D N -1.989 118.446 120.400 0.059 0.000 2.328 105 D HA 0.034 4.674 4.640 0.000 0.000 0.221 105 D C 0.386 176.719 176.300 0.055 0.000 1.072 105 D CA 0.101 54.134 54.000 0.054 0.000 0.850 105 D CB -0.663 40.179 40.800 0.070 0.000 0.922 105 D HN 0.005 nan 8.370 nan 0.000 0.516 106 N N 1.097 119.830 118.700 0.054 0.000 2.741 106 N HA -0.229 4.511 4.740 0.000 0.000 0.250 106 N C -0.324 175.302 175.510 0.194 0.000 1.115 106 N CA 0.453 53.549 53.050 0.076 0.000 0.724 106 N CB -0.910 37.570 38.487 -0.011 0.000 1.090 106 N HN 0.164 nan 8.380 nan 0.000 0.558 107 Q N 1.047 120.957 119.800 0.184 0.000 2.279 107 Q HA 0.299 4.639 4.340 0.000 0.000 0.256 107 Q C -0.124 176.005 176.000 0.215 0.000 0.937 107 Q CA -0.288 55.619 55.803 0.173 0.000 0.933 107 Q CB 0.750 29.565 28.738 0.127 0.000 1.189 107 Q HN 0.300 nan 8.270 nan 0.000 0.417 108 R N 3.959 124.509 120.500 0.084 0.000 2.438 108 R HA 0.189 4.529 4.340 0.000 0.000 0.287 108 R C -0.088 176.216 176.300 0.007 0.000 1.077 108 R CA 0.071 56.078 56.100 -0.154 0.000 1.034 108 R CB 0.421 30.536 30.300 -0.309 0.000 0.993 108 R HN 0.884 nan 8.270 nan 0.000 0.459 109 H N 0.910 119.920 119.070 -0.100 0.000 4.661 109 H HA 0.147 4.703 4.556 0.000 0.000 0.141 109 H C 0.061 175.295 175.328 -0.156 0.000 1.436 109 H CA -0.457 55.560 56.048 -0.052 0.000 1.052 109 H CB 0.140 29.947 29.762 0.075 0.000 1.383 109 H HN 0.434 nan 8.280 nan 0.000 0.422 110 T N 1.378 115.923 114.554 -0.015 0.000 2.940 110 T HA 0.087 4.437 4.350 0.000 0.000 0.309 110 T C 0.086 174.700 174.700 -0.144 0.000 1.056 110 T CA 0.523 62.532 62.100 -0.152 0.000 1.137 110 T CB 0.314 69.052 68.868 -0.217 0.000 0.976 110 T HN 0.419 nan 8.240 nan 0.000 0.547 111 E N 1.775 121.894 120.200 -0.135 0.000 2.542 111 E HA 0.439 4.789 4.350 0.000 0.000 0.298 111 E C -0.869 175.670 176.600 -0.101 0.000 0.980 111 E CA -0.493 55.830 56.400 -0.129 0.000 0.792 111 E CB 1.034 30.668 29.700 -0.110 0.000 1.463 111 E HN 0.584 nan 8.360 nan 0.000 0.389 112 T N 1.161 115.627 114.554 -0.147 0.000 2.665 112 T HA 0.469 4.819 4.350 0.000 0.000 0.303 112 T C -0.992 173.551 174.700 -0.261 0.000 1.334 112 T CA -0.159 61.846 62.100 -0.158 0.000 1.011 112 T CB 1.011 69.841 68.868 -0.063 0.000 1.573 112 T HN 0.458 nan 8.240 nan 0.000 0.492 113 S N 0.015 115.478 115.700 -0.396 0.000 2.617 113 S HA 0.485 4.955 4.470 0.000 0.000 0.269 113 S C 1.638 175.943 174.600 -0.492 0.000 1.292 113 S CA 0.047 57.940 58.200 -0.512 0.000 1.010 113 S CB 0.879 63.516 63.200 -0.938 0.000 0.944 113 S HN 1.079 nan 8.310 nan 0.000 0.536 114 G N 1.225 109.813 108.800 -0.353 0.000 2.440 114 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 114 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 114 G C 1.325 176.208 174.900 -0.030 0.000 1.154 114 G CA 0.806 45.765 45.100 -0.235 0.000 0.767 114 G HN 0.961 nan 8.290 nan 0.000 0.552 115 W N 0.202 121.459 121.300 -0.072 0.000 2.363 115 W HA -0.048 4.612 4.660 0.000 0.000 0.296 115 W C 1.801 178.015 176.519 -0.509 0.000 1.212 115 W CA 0.887 57.994 57.345 -0.396 0.000 1.260 115 W CB -1.087 28.100 29.460 -0.454 0.000 1.131 115 W HN 0.425 nan 8.180 nan 0.000 0.530 116 H N 1.165 119.804 119.070 -0.717 0.000 2.357 116 H HA -0.173 4.383 4.556 0.000 0.000 0.301 116 H C 2.360 177.558 175.328 -0.216 0.000 1.082 116 H CA 1.741 57.517 56.048 -0.453 0.000 1.342 116 H CB -0.069 29.226 29.762 -0.778 0.000 1.389 116 H HN 0.117 nan 8.280 nan 0.000 0.511 117 L N 0.965 121.953 121.223 -0.391 0.000 2.042 117 L HA -0.195 4.145 4.340 0.000 0.000 0.210 117 L C 2.554 179.321 176.870 -0.171 0.000 1.076 117 L CA 2.367 57.016 54.840 -0.318 0.000 0.749 117 L CB -1.066 40.871 42.059 -0.203 0.000 0.893 117 L HN 0.359 nan 8.230 nan 0.000 0.432 118 H N -1.007 117.976 119.070 -0.144 0.000 2.353 118 H HA -0.186 4.370 4.556 0.000 0.000 0.300 118 H C 1.914 177.215 175.328 -0.046 0.000 1.090 118 H CA 2.223 58.181 56.048 -0.151 0.000 1.327 118 H CB -0.563 29.081 29.762 -0.197 0.000 1.383 118 H HN 0.470 nan 8.280 nan 0.000 0.508 119 F N -0.761 119.070 119.950 -0.198 0.000 2.216 119 F HA -0.156 4.371 4.527 0.000 0.000 0.300 119 F C 2.521 178.248 175.800 -0.121 0.000 1.085 119 F CA 0.546 58.476 58.000 -0.117 0.000 1.326 119 F CB -0.032 38.942 39.000 -0.043 0.000 1.027 119 F HN 0.085 nan 8.300 nan 0.000 0.497 120 V N 0.262 120.166 119.914 -0.018 0.000 2.453 120 V HA -0.285 3.835 4.120 0.000 0.000 0.247 120 V C 1.645 177.679 176.094 -0.100 0.000 1.048 120 V CA 1.962 64.236 62.300 -0.044 0.000 1.049 120 V CB -0.780 30.956 31.823 -0.145 0.000 0.672 120 V HN 0.376 nan 8.190 nan 0.000 0.457 121 N N -0.264 118.285 118.700 -0.252 0.000 2.104 121 N HA -0.188 4.552 4.740 0.000 0.000 0.190 121 N C 1.833 177.201 175.510 -0.236 0.000 1.024 121 N CA 1.816 54.591 53.050 -0.459 0.000 0.853 121 N CB -0.212 37.571 38.487 -1.173 0.000 1.008 121 N HN 0.414 nan 8.380 nan 0.000 0.424 122 T N 0.564 115.015 114.554 -0.171 0.000 2.708 122 T HA -0.089 4.261 4.350 0.000 0.000 0.266 122 T C 2.062 176.733 174.700 -0.047 0.000 1.037 122 T CA 1.186 63.264 62.100 -0.037 0.000 1.146 122 T CB -0.325 68.502 68.868 -0.069 0.000 0.865 122 T HN 0.332 nan 8.240 nan 0.000 0.435 123 A N 1.917 124.716 122.820 -0.035 0.000 1.908 123 A HA -0.145 4.175 4.320 0.000 0.000 0.218 123 A C 2.265 179.841 177.584 -0.012 0.000 1.181 123 A CA 1.365 53.346 52.037 -0.093 0.000 0.627 123 A CB -0.323 18.564 19.000 -0.188 0.000 0.818 123 A HN 0.302 nan 8.150 nan 0.000 0.445 124 K N -0.585 119.812 120.400 -0.005 0.000 2.217 124 K HA -0.139 4.181 4.320 0.000 0.000 0.202 124 K C 2.121 178.704 176.600 -0.027 0.000 1.051 124 K CA 1.408 57.682 56.287 -0.023 0.000 0.952 124 K CB -0.200 32.259 32.500 -0.068 0.000 0.736 124 K HN 0.772 nan 8.250 nan 0.000 0.453 125 Q N -0.007 119.795 119.800 0.004 0.000 2.187 125 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 125 Q C 0.675 176.664 176.000 -0.019 0.000 0.957 125 Q CA 1.299 57.111 55.803 0.014 0.000 0.857 125 Q CB 0.271 29.070 28.738 0.102 0.000 0.929 125 Q HN 0.421 nan 8.270 nan 0.000 0.453 126 G N -0.564 108.218 108.800 -0.029 0.000 2.141 126 G HA2 -0.150 3.810 3.960 0.000 0.000 0.231 126 G HA3 -0.150 3.810 3.960 0.000 0.000 0.231 126 G C -0.057 174.802 174.900 -0.068 0.000 0.984 126 G CA 0.172 45.246 45.100 -0.043 0.000 0.660 126 G HN 0.840 nan 8.290 nan 0.000 0.525 127 A N -1.276 121.501 122.820 -0.072 0.000 2.586 127 A HA 0.790 5.110 4.320 0.000 0.000 0.291 127 A C -3.156 174.394 177.584 -0.056 0.000 1.062 127 A CA -0.745 51.242 52.037 -0.084 0.000 0.666 127 A CB 0.711 19.672 19.000 -0.065 0.000 1.281 127 A HN 0.156 nan 8.150 nan 0.000 0.421 128 P HA 0.131 nan 4.420 nan 0.000 0.258 128 P C -0.350 177.014 177.300 0.107 0.000 1.172 128 P CA 0.516 63.632 63.100 0.026 0.000 0.762 128 P CB -0.145 31.571 31.700 0.027 0.000 0.764 129 F N 5.762 125.719 119.950 0.011 0.000 2.580 129 F HA -0.069 4.458 4.527 0.000 0.000 0.398 129 F C 1.171 176.993 175.800 0.036 0.000 1.023 129 F CA 0.376 58.391 58.000 0.025 0.000 1.188 129 F CB -0.426 38.614 39.000 0.066 0.000 1.005 129 F HN 0.274 nan 8.300 nan 0.000 0.546 130 L N 3.579 124.445 121.223 -0.595 0.000 3.976 130 L HA -0.328 4.012 4.340 0.000 0.000 0.418 130 L C 0.656 177.376 176.870 -0.250 0.000 1.177 130 L CA 0.549 55.055 54.840 -0.556 0.000 0.968 130 L CB -2.380 39.198 42.059 -0.803 0.000 1.933 130 L HN 0.726 nan 8.230 nan 0.000 0.976 131 S N -1.844 113.774 115.700 -0.137 0.000 2.645 131 S HA 0.515 4.985 4.470 0.000 0.000 0.266 131 S C 0.324 174.876 174.600 -0.080 0.000 1.258 131 S CA -0.050 58.108 58.200 -0.070 0.000 0.990 131 S CB 2.184 65.369 63.200 -0.025 0.000 0.967 131 S HN 0.273 nan 8.310 nan 0.000 0.556 132 S N 1.441 117.110 115.700 -0.051 0.000 2.474 132 S HA 0.405 4.875 4.470 0.000 0.000 0.321 132 S C -0.354 174.225 174.600 -0.035 0.000 1.080 132 S CA -0.830 57.343 58.200 -0.045 0.000 1.106 132 S CB -0.001 63.185 63.200 -0.024 0.000 0.984 132 S HN 0.774 nan 8.310 nan 0.000 0.464 133 M N 5.884 125.456 119.600 -0.047 0.000 2.238 133 M HA 0.368 4.848 4.480 0.000 0.000 0.347 133 M C -1.061 175.220 176.300 -0.032 0.000 1.173 133 M CA -0.252 55.022 55.300 -0.044 0.000 1.147 133 M CB 0.636 33.200 32.600 -0.061 0.000 1.547 133 M HN 0.423 nan 8.290 nan 0.000 0.455 134 V N 4.723 124.623 119.914 -0.023 0.000 2.498 134 V HA 0.468 4.588 4.120 0.000 0.000 0.279 134 V C 0.441 176.525 176.094 -0.017 0.000 1.048 134 V CA -0.219 62.074 62.300 -0.011 0.000 0.967 134 V CB 0.995 32.815 31.823 -0.004 0.000 0.988 134 V HN 1.022 nan 8.190 nan 0.000 0.473 135 T N -0.087 114.460 114.554 -0.011 0.000 2.838 135 T HA 0.353 4.703 4.350 0.000 0.000 0.292 135 T C 0.273 174.975 174.700 0.003 0.000 1.113 135 T CA -0.260 61.830 62.100 -0.016 0.000 1.008 135 T CB 1.909 70.752 68.868 -0.041 0.000 1.259 135 T HN 0.619 nan 8.240 nan 0.000 0.520 136 D N -0.131 120.270 120.400 0.002 0.000 2.328 136 D HA 0.083 4.723 4.640 0.000 0.000 0.226 136 D C 0.655 176.971 176.300 0.026 0.000 1.066 136 D CA -0.191 53.816 54.000 0.011 0.000 0.861 136 D CB -0.355 40.448 40.800 0.005 0.000 0.912 136 D HN 0.388 nan 8.370 nan 0.000 0.521 137 S N 1.821 117.545 115.700 0.041 0.000 2.525 137 S HA 0.091 4.561 4.470 0.000 0.000 0.285 137 S C -1.045 173.609 174.600 0.090 0.000 1.283 137 S CA -0.923 57.326 58.200 0.082 0.000 1.072 137 S CB 0.998 64.288 63.200 0.151 0.000 0.867 137 S HN 0.098 nan 8.310 nan 0.000 0.492 138 P HA 0.081 nan 4.420 nan 0.000 0.227 138 P C 0.123 177.441 177.300 0.030 0.000 1.161 138 P CA 0.269 63.393 63.100 0.040 0.000 0.788 138 P CB -0.017 31.698 31.700 0.025 0.000 0.822 139 I N 1.179 121.781 120.570 0.053 0.000 2.648 139 I HA -0.022 4.148 4.170 0.000 0.000 0.284 139 I C 1.332 177.395 176.117 -0.089 0.000 1.153 139 I CA 0.276 61.548 61.300 -0.046 0.000 1.426 139 I CB 0.233 38.203 38.000 -0.050 0.000 1.381 139 I HN -0.271 nan 8.210 nan 0.000 0.571 140 K N 6.667 126.961 120.400 -0.177 0.000 3.000 140 K HA 0.096 4.416 4.320 0.000 0.000 0.265 140 K C -0.731 175.777 176.600 -0.154 0.000 1.260 140 K CA -0.016 56.197 56.287 -0.124 0.000 1.209 140 K CB -0.529 31.917 32.500 -0.090 0.000 1.484 140 K HN 0.388 nan 8.250 nan 0.000 0.283 141 Y N 0.443 120.732 120.300 -0.019 0.000 2.281 141 Y HA 0.318 4.868 4.550 0.000 0.000 0.337 141 Y C 1.545 177.432 175.900 -0.023 0.000 1.304 141 Y CA 0.583 58.668 58.100 -0.024 0.000 1.465 141 Y CB 0.933 39.377 38.460 -0.027 0.000 1.350 141 Y HN 0.468 nan 8.280 nan 0.000 0.575 142 G N 0.158 109.052 108.800 0.157 0.000 2.302 142 G HA2 -0.069 3.891 3.960 0.000 0.000 0.264 142 G HA3 -0.069 3.891 3.960 0.000 0.000 0.264 142 G C -1.769 173.154 174.900 0.039 0.000 1.335 142 G CA -0.867 44.278 45.100 0.074 0.000 0.982 142 G HN 0.540 nan 8.290 nan 0.000 0.473 143 D N 0.501 120.915 120.400 0.022 0.000 2.470 143 D HA 0.436 5.076 4.640 0.000 0.000 0.226 143 D C 1.355 177.662 176.300 0.011 0.000 1.196 143 D CA 0.192 54.199 54.000 0.012 0.000 0.979 143 D CB 0.739 41.546 40.800 0.012 0.000 1.059 143 D HN 0.267 nan 8.370 nan 0.000 0.515 144 V N 3.146 123.064 119.914 0.008 0.000 2.672 144 V HA -0.023 4.097 4.120 0.000 0.000 0.242 144 V C 1.876 177.972 176.094 0.003 0.000 1.059 144 V CA 0.718 63.019 62.300 0.002 0.000 1.081 144 V CB -0.094 31.726 31.823 -0.005 0.000 0.752 144 V HN 0.557 nan 8.190 nan 0.000 0.472 145 M N -0.420 119.181 119.600 0.001 0.000 2.371 145 M HA 0.286 4.766 4.480 0.000 0.000 0.246 145 M C 0.380 176.694 176.300 0.022 0.000 1.103 145 M CA 0.105 55.409 55.300 0.007 0.000 1.010 145 M CB -0.647 31.949 32.600 -0.007 0.000 1.457 145 M HN 0.379 nan 8.290 nan 0.000 0.486 146 N N 1.203 119.915 118.700 0.021 0.000 2.705 146 N HA -0.142 4.598 4.740 0.000 0.000 0.255 146 N C 1.007 176.556 175.510 0.064 0.000 1.008 146 N CA 0.250 53.323 53.050 0.037 0.000 0.742 146 N CB -1.122 37.392 38.487 0.045 0.000 0.906 146 N HN 0.148 nan 8.380 nan 0.000 0.541 147 V N -0.219 119.716 119.914 0.035 0.000 2.261 147 V HA -0.105 4.015 4.120 0.000 0.000 0.246 147 V C 1.405 177.601 176.094 0.170 0.000 1.047 147 V CA 1.567 63.900 62.300 0.056 0.000 1.015 147 V CB 0.025 31.764 31.823 -0.141 0.000 0.642 147 V HN 0.404 nan 8.190 nan 0.000 0.446 148 I N 0.404 121.023 120.570 0.081 0.000 2.447 148 I HA 0.504 4.674 4.170 0.000 0.000 0.287 148 I C -1.140 175.010 176.117 0.056 0.000 1.023 148 I CA -0.317 61.039 61.300 0.094 0.000 1.083 148 I CB 1.796 39.832 38.000 0.060 0.000 1.245 148 I HN 0.258 nan 8.210 nan 0.000 0.434 149 D N 5.463 125.901 120.400 0.062 0.000 2.717 149 D HA 0.786 5.426 4.640 0.000 0.000 0.223 149 D C -1.670 174.671 176.300 0.068 0.000 1.240 149 D CA -0.310 53.724 54.000 0.056 0.000 0.801 149 D CB 2.255 43.090 40.800 0.059 0.000 1.556 149 D HN 0.698 nan 8.370 nan 0.000 0.462 150 A N 2.440 125.303 122.820 0.072 0.000 2.532 150 A HA 0.642 4.962 4.320 0.000 0.000 0.296 150 A C -2.819 174.842 177.584 0.128 0.000 1.058 150 A CA -1.153 50.951 52.037 0.112 0.000 0.729 150 A CB 1.411 20.462 19.000 0.083 0.000 1.285 150 A HN 0.438 nan 8.150 nan 0.000 0.396 151 P HA 0.277 nan 4.420 nan 0.000 0.268 151 P C 0.989 178.412 177.300 0.204 0.000 1.204 151 P CA 0.508 63.700 63.100 0.153 0.000 0.768 151 P CB 1.228 33.001 31.700 0.121 0.000 0.842 152 A N 3.480 126.379 122.820 0.131 0.000 1.978 152 A HA -0.030 4.290 4.320 0.000 0.000 0.220 152 A C 1.117 178.815 177.584 0.190 0.000 1.170 152 A CA 1.892 54.001 52.037 0.120 0.000 0.636 152 A CB -0.927 18.116 19.000 0.071 0.000 0.810 152 A HN 0.741 nan 8.150 nan 0.000 0.448 153 T N -3.743 110.915 114.554 0.175 0.000 2.883 153 T HA 0.676 5.026 4.350 0.000 0.000 0.301 153 T C -0.865 173.857 174.700 0.037 0.000 1.158 153 T CA -0.626 61.561 62.100 0.146 0.000 1.007 153 T CB 1.504 70.412 68.868 0.066 0.000 1.186 153 T HN 0.174 nan 8.240 nan 0.000 0.499 154 I N 1.770 122.284 120.570 -0.093 0.000 2.439 154 I HA 0.567 4.737 4.170 0.000 0.000 0.283 154 I C 0.639 176.673 176.117 -0.138 0.000 1.023 154 I CA -1.125 60.062 61.300 -0.188 0.000 1.100 154 I CB 1.409 39.159 38.000 -0.415 0.000 1.238 154 I HN 1.024 nan 8.210 nan 0.000 0.445 155 A N 4.692 127.461 122.820 -0.085 0.000 2.346 155 A HA 0.699 5.019 4.320 0.000 0.000 0.252 155 A C 0.656 178.200 177.584 -0.067 0.000 1.089 155 A CA -0.248 51.752 52.037 -0.062 0.000 0.797 155 A CB 0.437 19.416 19.000 -0.036 0.000 1.047 155 A HN 0.838 nan 8.150 nan 0.000 0.494 156 A N -0.063 122.733 122.820 -0.040 0.000 2.566 156 A HA 0.457 4.777 4.320 0.000 0.000 0.245 156 A C 1.620 179.185 177.584 -0.030 0.000 1.056 156 A CA 0.924 52.951 52.037 -0.016 0.000 0.757 156 A CB -1.019 18.002 19.000 0.034 0.000 0.979 156 A HN 2.755 nan 8.150 nan 0.000 0.508 157 G N 0.706 109.480 108.800 -0.043 0.000 2.176 157 G HA2 0.149 4.109 3.960 0.000 0.000 0.253 157 G HA3 0.149 4.109 3.960 0.000 0.000 0.253 157 G C 0.519 175.387 174.900 -0.054 0.000 0.979 157 G CA 0.610 45.682 45.100 -0.046 0.000 0.641 157 G HN 2.195 nan 8.290 nan 0.000 0.530 158 A N -0.578 122.201 122.820 -0.069 0.000 2.281 158 A HA 0.881 5.201 4.320 0.000 0.000 0.329 158 A C 0.176 177.705 177.584 -0.092 0.000 1.122 158 A CA 0.537 52.532 52.037 -0.070 0.000 0.850 158 A CB 1.229 20.189 19.000 -0.066 0.000 1.207 158 A HN 0.702 nan 8.150 nan 0.000 0.495 159 T N 0.567 115.078 114.554 -0.072 0.000 2.812 159 T HA 0.625 4.975 4.350 0.000 0.000 0.282 159 T C 0.158 174.825 174.700 -0.056 0.000 0.990 159 T CA 0.021 62.079 62.100 -0.071 0.000 0.960 159 T CB 1.536 70.378 68.868 -0.043 0.000 0.948 159 T HN 1.054 nan 8.240 nan 0.000 0.438 160 G N 1.856 110.617 108.800 -0.066 0.000 2.432 160 G HA2 0.661 4.621 3.960 0.000 0.000 0.331 160 G HA3 0.661 4.621 3.960 0.000 0.000 0.331 160 G C -0.975 173.942 174.900 0.027 0.000 1.170 160 G CA -0.608 44.480 45.100 -0.021 0.000 0.943 160 G HN 0.491 nan 8.290 nan 0.000 0.483 161 E N 0.663 120.894 120.200 0.052 0.000 2.183 161 E HA 0.488 4.838 4.350 0.000 0.000 0.271 161 E C -0.445 176.213 176.600 0.097 0.000 0.919 161 E CA -0.422 56.019 56.400 0.068 0.000 0.781 161 E CB 2.452 32.180 29.700 0.047 0.000 1.140 161 E HN 0.307 nan 8.360 nan 0.000 0.402 162 L N 0.866 122.157 121.223 0.114 0.000 2.354 162 L HA 0.654 4.994 4.340 0.000 0.000 0.264 162 L C -0.120 176.808 176.870 0.097 0.000 1.008 162 L CA -0.888 54.026 54.840 0.123 0.000 0.819 162 L CB 2.142 44.303 42.059 0.171 0.000 1.339 162 L HN 0.333 nan 8.230 nan 0.000 0.420 163 T N 2.152 116.758 114.554 0.087 0.000 2.916 163 T HA 0.703 5.053 4.350 0.000 0.000 0.298 163 T C -0.856 173.885 174.700 0.069 0.000 1.031 163 T CA -0.438 61.706 62.100 0.074 0.000 0.993 163 T CB 2.280 71.212 68.868 0.107 0.000 1.045 163 T HN 0.504 nan 8.240 nan 0.000 0.454 164 M N 2.933 122.543 119.600 0.016 0.000 2.484 164 M HA 0.671 5.151 4.480 0.000 0.000 0.289 164 M C -2.434 173.807 176.300 -0.098 0.000 1.206 164 M CA -0.710 54.576 55.300 -0.024 0.000 0.892 164 M CB 1.762 34.324 32.600 -0.064 0.000 1.712 164 M HN 0.631 nan 8.290 nan 0.000 0.462 165 Y N 2.579 122.838 120.300 -0.068 0.000 2.462 165 Y HA 0.704 5.254 4.550 0.000 0.000 0.346 165 Y C -1.565 174.370 175.900 0.058 0.000 0.976 165 Y CA -0.328 57.841 58.100 0.116 0.000 1.044 165 Y CB 2.088 40.670 38.460 0.204 0.000 1.230 165 Y HN 0.621 nan 8.280 nan 0.000 0.455 166 Y N 1.429 122.013 120.300 0.473 0.000 2.477 166 Y HA 0.269 4.819 4.550 0.000 0.000 0.347 166 Y C -0.945 175.173 175.900 0.363 0.000 0.981 166 Y CA -1.522 56.759 58.100 0.302 0.000 1.033 166 Y CB 1.936 40.455 38.460 0.098 0.000 1.245 166 Y HN 0.646 nan 8.280 nan 0.000 0.455 167 W N 5.220 126.609 121.300 0.148 0.000 2.329 167 W HA 0.658 5.318 4.660 0.000 0.000 0.312 167 W C -1.860 174.683 176.519 0.040 0.000 1.054 167 W CA -1.017 56.404 57.345 0.126 0.000 1.245 167 W CB 1.410 30.901 29.460 0.053 0.000 1.255 167 W HN 0.307 nan 8.180 nan 0.000 0.436 168 V N 9.459 129.094 119.914 -0.465 0.000 2.334 168 V HA 0.185 4.305 4.120 0.000 0.000 0.267 168 V C -1.591 174.002 176.094 -0.834 0.000 1.040 168 V CA -1.555 60.471 62.300 -0.457 0.000 0.866 168 V CB 0.888 32.573 31.823 -0.230 0.000 1.019 168 V HN 0.367 nan 8.190 nan 0.000 0.468 169 P HA 0.392 nan 4.420 nan 0.000 0.282 169 P C 0.046 177.217 177.300 -0.215 0.000 1.249 169 P CA -0.297 62.596 63.100 -0.346 0.000 0.806 169 P CB 2.505 34.325 31.700 0.201 0.000 0.984 170 L N 1.262 122.411 121.223 -0.124 0.000 2.675 170 L HA 0.327 4.667 4.340 0.000 0.000 0.178 170 L C 1.365 178.363 176.870 0.213 0.000 1.135 170 L CA 0.096 54.891 54.840 -0.076 0.000 0.855 170 L CB -0.785 41.104 42.059 -0.284 0.000 1.235 170 L HN 0.324 nan 8.230 nan 0.000 0.499 171 A N -0.918 122.000 122.820 0.163 0.000 2.407 171 A HA -0.007 4.313 4.320 0.000 0.000 0.248 171 A C 0.513 178.265 177.584 0.280 0.000 1.082 171 A CA 0.016 52.174 52.037 0.201 0.000 0.785 171 A CB -0.004 19.076 19.000 0.133 0.000 1.020 171 A HN 0.357 nan 8.150 nan 0.000 0.489 172 Y N 2.223 122.526 120.300 0.005 0.000 2.181 172 Y HA -0.010 4.540 4.550 0.000 0.000 0.288 172 Y C 1.263 177.133 175.900 -0.049 0.000 1.146 172 Y CA 1.713 59.652 58.100 -0.268 0.000 1.164 172 Y CB 0.011 38.332 38.460 -0.232 0.000 0.982 172 Y HN 0.884 nan 8.280 nan 0.000 0.515 173 S N -2.431 113.248 115.700 -0.036 0.000 2.757 173 S HA 0.263 4.733 4.470 0.000 0.000 0.285 173 S C 0.369 174.953 174.600 -0.026 0.000 1.196 173 S CA -0.625 57.508 58.200 -0.111 0.000 0.856 173 S CB 1.064 64.174 63.200 -0.150 0.000 1.212 173 S HN 0.075 nan 8.310 nan 0.000 0.516 174 E N 1.075 121.229 120.200 -0.075 0.000 2.204 174 E HA -0.018 4.332 4.350 0.000 0.000 0.194 174 E C 1.719 178.295 176.600 -0.041 0.000 0.989 174 E CA 1.907 58.265 56.400 -0.071 0.000 0.824 174 E CB -0.368 29.261 29.700 -0.119 0.000 0.756 174 E HN 0.848 nan 8.360 nan 0.000 0.477 175 T N -2.439 112.103 114.554 -0.020 0.000 2.990 175 T HA 0.051 4.401 4.350 0.000 0.000 0.250 175 T C 0.474 175.186 174.700 0.020 0.000 1.041 175 T CA -0.291 61.805 62.100 -0.006 0.000 1.010 175 T CB 0.424 69.288 68.868 -0.007 0.000 1.003 175 T HN -0.201 nan 8.240 nan 0.000 0.499 176 D N 1.221 121.655 120.400 0.057 0.000 2.441 176 D HA 0.308 4.948 4.640 0.000 0.000 0.231 176 D C 0.620 176.962 176.300 0.070 0.000 1.073 176 D CA -0.717 53.330 54.000 0.078 0.000 0.850 176 D CB 0.948 41.859 40.800 0.185 0.000 1.062 176 D HN 0.211 nan 8.370 nan 0.000 0.524 177 L N 2.585 123.821 121.223 0.021 0.000 2.645 177 L HA 0.083 4.423 4.340 0.000 0.000 0.235 177 L C 0.757 177.625 176.870 -0.004 0.000 1.150 177 L CA 0.171 55.022 54.840 0.019 0.000 0.911 177 L CB -0.375 41.687 42.059 0.004 0.000 1.077 177 L HN 0.262 nan 8.230 nan 0.000 0.438 178 T N 0.762 115.279 114.554 -0.061 0.000 2.871 178 T HA 0.247 4.597 4.350 0.000 0.000 0.296 178 T C 1.246 175.921 174.700 -0.041 0.000 0.998 178 T CA 1.009 62.992 62.100 -0.195 0.000 1.162 178 T CB 0.908 69.436 68.868 -0.566 0.000 0.947 178 T HN 0.623 nan 8.240 nan 0.000 0.536 179 G N 2.075 110.879 108.800 0.006 0.000 2.194 179 G HA2 -0.092 3.868 3.960 0.000 0.000 0.236 179 G HA3 -0.092 3.868 3.960 0.000 0.000 0.236 179 G C 0.371 175.377 174.900 0.177 0.000 0.987 179 G CA -0.041 45.166 45.100 0.177 0.000 0.635 179 G HN 1.149 nan 8.290 nan 0.000 0.520 180 A N -0.501 122.379 122.820 0.100 0.000 2.429 180 A HA 0.646 4.966 4.320 0.000 0.000 0.242 180 A C 0.408 178.036 177.584 0.073 0.000 1.088 180 A CA 0.808 52.881 52.037 0.060 0.000 0.784 180 A CB 0.835 19.857 19.000 0.037 0.000 1.038 180 A HN 1.213 nan 8.150 nan 0.000 0.501 181 V N 1.611 121.547 119.914 0.036 0.000 2.487 181 V HA 0.322 4.442 4.120 0.000 0.000 0.298 181 V C -0.567 175.561 176.094 0.056 0.000 1.028 181 V CA -0.506 61.837 62.300 0.072 0.000 0.860 181 V CB 1.403 33.270 31.823 0.075 0.000 0.991 181 V HN 0.775 nan 8.190 nan 0.000 0.427 182 L N 5.317 126.580 121.223 0.067 0.000 2.283 182 L HA 0.715 5.055 4.340 0.000 0.000 0.287 182 L C 0.486 177.391 176.870 0.059 0.000 1.073 182 L CA 0.159 55.030 54.840 0.051 0.000 0.822 182 L CB 0.768 42.863 42.059 0.059 0.000 1.186 182 L HN 0.746 nan 8.230 nan 0.000 0.436 183 A N 4.311 127.154 122.820 0.039 0.000 2.938 183 A HA 0.495 4.815 4.320 0.000 0.000 0.344 183 A C -0.066 177.530 177.584 0.021 0.000 1.142 183 A CA -0.444 51.616 52.037 0.038 0.000 0.841 183 A CB -0.624 18.400 19.000 0.039 0.000 1.083 183 A HN 0.811 nan 8.150 nan 0.000 0.479 184 N N -0.088 118.640 118.700 0.047 0.000 2.299 184 N HA 0.183 4.923 4.740 0.000 0.000 0.246 184 N C -0.993 174.554 175.510 0.061 0.000 1.254 184 N CA -0.170 52.916 53.050 0.060 0.000 0.879 184 N CB 0.583 39.140 38.487 0.116 0.000 1.214 184 N HN 0.062 nan 8.380 nan 0.000 0.510 185 V N 1.765 121.707 119.914 0.046 0.000 2.277 185 V HA 0.424 4.544 4.120 0.000 0.000 0.269 185 V C -2.163 173.946 176.094 0.025 0.000 1.036 185 V CA -1.611 60.712 62.300 0.037 0.000 0.821 185 V CB 0.813 32.658 31.823 0.037 0.000 1.052 185 V HN 0.083 nan 8.190 nan 0.000 0.462 186 P HA 0.327 nan 4.420 nan 0.000 0.266 186 P C 0.630 177.935 177.300 0.009 0.000 1.195 186 P CA 1.296 64.404 63.100 0.014 0.000 0.768 186 P CB 0.517 32.225 31.700 0.014 0.000 0.838 187 Q N -0.410 119.391 119.800 0.003 0.000 2.360 187 Q HA -0.209 4.131 4.340 0.000 0.000 0.192 187 Q C 0.452 176.448 176.000 -0.006 0.000 0.615 187 Q CA 1.421 57.223 55.803 -0.002 0.000 1.355 187 Q CB -2.735 26.002 28.738 -0.001 0.000 1.324 187 Q HN 0.513 nan 8.270 nan 0.000 0.885 188 S N 0.365 116.064 115.700 -0.002 0.000 2.653 188 S HA 0.545 5.015 4.470 0.000 0.000 0.272 188 S C -0.213 174.383 174.600 -0.007 0.000 1.221 188 S CA 0.145 58.342 58.200 -0.005 0.000 1.149 188 S CB 0.394 63.598 63.200 0.006 0.000 1.029 188 S HN 0.830 nan 8.310 nan 0.000 0.481 189 K N 3.351 123.737 120.400 -0.023 0.000 2.087 189 K HA 0.516 4.836 4.320 0.000 0.000 0.255 189 K C -0.218 176.352 176.600 -0.049 0.000 0.988 189 K CA -0.856 55.415 56.287 -0.026 0.000 0.915 189 K CB 0.918 33.398 32.500 -0.033 0.000 1.043 189 K HN 0.464 nan 8.250 nan 0.000 0.457 190 Q N 0.680 120.455 119.800 -0.042 0.000 2.185 190 Q HA 0.394 4.734 4.340 0.000 0.000 0.225 190 Q C -0.766 175.141 176.000 -0.155 0.000 0.983 190 Q CA -0.821 54.916 55.803 -0.110 0.000 0.950 190 Q CB 1.328 30.074 28.738 0.013 0.000 1.176 190 Q HN 0.446 nan 8.270 nan 0.000 0.510 191 R N 0.638 120.976 120.500 -0.270 0.000 2.533 191 R HA 0.419 4.759 4.340 0.000 0.000 0.288 191 R C -1.764 174.407 176.300 -0.215 0.000 1.039 191 R CA -0.731 55.254 56.100 -0.192 0.000 0.909 191 R CB 1.343 31.551 30.300 -0.153 0.000 1.195 191 R HN 0.351 nan 8.270 nan 0.000 0.438 192 L N 3.356 124.464 121.223 -0.192 0.000 2.324 192 L HA 0.411 4.751 4.340 0.000 0.000 0.274 192 L C -0.965 175.795 176.870 -0.184 0.000 1.012 192 L CA -0.285 54.426 54.840 -0.215 0.000 0.859 192 L CB 0.976 42.772 42.059 -0.438 0.000 1.224 192 L HN 0.419 nan 8.230 nan 0.000 0.429 193 K N 6.149 126.470 120.400 -0.133 0.000 2.227 193 K HA 0.552 4.872 4.320 0.000 0.000 0.280 193 K C -1.175 175.295 176.600 -0.218 0.000 1.041 193 K CA -0.401 55.808 56.287 -0.131 0.000 0.905 193 K CB 1.300 33.765 32.500 -0.059 0.000 1.068 193 K HN 0.546 nan 8.250 nan 0.000 0.470 194 L N 3.360 124.428 121.223 -0.259 0.000 2.325 194 L HA 0.324 4.664 4.340 0.000 0.000 0.281 194 L C -0.267 176.363 176.870 -0.400 0.000 1.004 194 L CA -0.552 54.008 54.840 -0.467 0.000 0.823 194 L CB 1.523 43.170 42.059 -0.686 0.000 1.236 194 L HN 0.527 nan 8.230 nan 0.000 0.415 195 E N 3.807 123.753 120.200 -0.424 0.000 2.114 195 E HA 0.392 4.742 4.350 0.000 0.000 0.266 195 E C -1.092 175.339 176.600 -0.282 0.000 0.896 195 E CA -0.453 55.812 56.400 -0.224 0.000 0.750 195 E CB 1.450 31.066 29.700 -0.140 0.000 1.121 195 E HN 0.261 nan 8.360 nan 0.000 0.413 196 F N 1.290 121.262 119.950 0.037 0.000 2.370 196 F HA 0.411 4.938 4.527 0.000 0.000 0.319 196 F C 1.102 176.926 175.800 0.040 0.000 1.129 196 F CA -0.738 57.299 58.000 0.061 0.000 1.109 196 F CB 0.678 39.793 39.000 0.192 0.000 1.262 196 F HN 0.400 nan 8.300 nan 0.000 0.534 197 A N 1.614 124.578 122.820 0.240 0.000 2.406 197 A HA 0.447 4.767 4.320 0.000 0.000 0.243 197 A C -0.309 177.326 177.584 0.085 0.000 1.082 197 A CA -0.275 51.864 52.037 0.170 0.000 0.786 197 A CB -0.061 19.094 19.000 0.259 0.000 1.029 197 A HN 0.855 nan 8.150 nan 0.000 0.495 198 N N -0.664 118.157 118.700 0.201 0.000 3.157 198 N HA 0.237 4.977 4.740 0.000 0.000 0.291 198 N C -0.071 175.694 175.510 0.424 0.000 1.515 198 N CA -0.825 52.376 53.050 0.252 0.000 0.807 198 N CB 0.106 38.707 38.487 0.189 0.000 1.672 198 N HN 0.288 nan 8.380 nan 0.000 0.592 199 N N -0.186 118.787 118.700 0.455 0.000 2.272 199 N HA -0.093 4.647 4.740 0.000 0.000 0.185 199 N C 0.451 176.147 175.510 0.309 0.000 1.014 199 N CA 0.850 54.180 53.050 0.467 0.000 0.870 199 N CB -0.495 38.249 38.487 0.428 0.000 0.975 199 N HN 0.482 nan 8.380 nan 0.000 0.433 200 N N -0.148 118.679 118.700 0.212 0.000 2.207 200 N HA -0.072 4.668 4.740 0.000 0.000 0.182 200 N C 1.887 177.462 175.510 0.107 0.000 1.020 200 N CA 1.610 54.752 53.050 0.154 0.000 0.858 200 N CB -0.569 37.993 38.487 0.125 0.000 0.991 200 N HN 0.459 nan 8.380 nan 0.000 0.427 201 T N -1.974 112.633 114.554 0.089 0.000 3.009 201 T HA 0.254 4.604 4.350 0.000 0.000 0.258 201 T C 1.906 176.587 174.700 -0.032 0.000 1.063 201 T CA 0.736 62.869 62.100 0.055 0.000 1.139 201 T CB -0.093 68.828 68.868 0.088 0.000 0.890 201 T HN 0.101 nan 8.240 nan 0.000 0.471 202 A N 0.629 123.337 122.820 -0.187 0.000 2.067 202 A HA 0.415 4.735 4.320 0.000 0.000 0.217 202 A C 0.423 177.564 177.584 -0.738 0.000 1.156 202 A CA 0.053 51.764 52.037 -0.544 0.000 0.683 202 A CB -0.479 17.987 19.000 -0.890 0.000 0.808 202 A HN 0.588 nan 8.150 nan 0.000 0.455 203 F N -0.494 119.508 119.950 0.086 0.000 2.477 203 F HA 0.640 5.167 4.527 0.000 0.000 0.335 203 F C 0.281 176.111 175.800 0.051 0.000 1.130 203 F CA -0.758 57.278 58.000 0.060 0.000 0.948 203 F CB 1.739 40.755 39.000 0.026 0.000 1.154 203 F HN 0.073 nan 8.300 nan 0.000 0.439 204 A N 2.339 125.272 122.820 0.188 0.000 2.304 204 A HA 0.853 5.173 4.320 0.000 0.000 0.323 204 A C -0.195 177.446 177.584 0.094 0.000 1.195 204 A CA -0.604 51.498 52.037 0.109 0.000 0.826 204 A CB 0.708 19.740 19.000 0.054 0.000 1.184 204 A HN 0.907 nan 8.150 nan 0.000 0.496 205 A N 1.659 124.522 122.820 0.072 0.000 2.346 205 A HA 0.530 4.850 4.320 0.000 0.000 0.252 205 A C 0.423 178.023 177.584 0.027 0.000 1.089 205 A CA -0.289 51.775 52.037 0.044 0.000 0.797 205 A CB -0.023 19.001 19.000 0.040 0.000 1.047 205 A HN 1.192 nan 8.150 nan 0.000 0.494 206 V N 1.032 120.953 119.914 0.010 0.000 2.694 206 V HA 0.375 4.495 4.120 0.000 0.000 0.306 206 V C 1.693 177.791 176.094 0.007 0.000 1.054 206 V CA 1.832 64.135 62.300 0.004 0.000 1.161 206 V CB 0.058 31.877 31.823 -0.007 0.000 0.916 206 V HN 1.959 nan 8.190 nan 0.000 0.490 207 G N 3.295 112.098 108.800 0.006 0.000 2.225 207 G HA2 -0.149 3.811 3.960 0.000 0.000 0.254 207 G HA3 -0.149 3.811 3.960 0.000 0.000 0.254 207 G C 0.433 175.338 174.900 0.008 0.000 0.988 207 G CA 0.308 45.410 45.100 0.003 0.000 0.625 207 G HN 1.506 nan 8.290 nan 0.000 0.527 208 A N -0.157 122.673 122.820 0.017 0.000 2.271 208 A HA 0.645 4.965 4.320 0.000 0.000 0.288 208 A C 0.516 178.116 177.584 0.027 0.000 1.094 208 A CA 0.151 52.202 52.037 0.023 0.000 0.828 208 A CB 0.369 19.390 19.000 0.034 0.000 1.091 208 A HN 0.539 nan 8.150 nan 0.000 0.493 209 N N 1.179 119.899 118.700 0.033 0.000 2.452 209 N HA 0.139 4.879 4.740 0.000 0.000 0.266 209 N C -1.696 173.835 175.510 0.036 0.000 1.175 209 N CA -1.438 51.646 53.050 0.057 0.000 0.945 209 N CB 0.986 39.508 38.487 0.058 0.000 1.063 209 N HN 0.351 nan 8.380 nan 0.000 0.472 210 P HA -0.024 nan 4.420 nan 0.000 0.255 210 P C 1.532 178.655 177.300 -0.295 0.000 1.248 210 P CA -0.115 62.910 63.100 -0.124 0.000 0.807 210 P CB 0.462 32.063 31.700 -0.164 0.000 1.150 211 L N 1.425 122.495 121.223 -0.255 0.000 2.010 211 L HA -0.193 4.147 4.340 0.000 0.000 0.219 211 L C 1.761 178.443 176.870 -0.314 0.000 1.077 211 L CA 2.206 56.788 54.840 -0.431 0.000 0.773 211 L CB -0.883 41.144 42.059 -0.053 0.000 0.892 211 L HN -0.118 nan 8.230 nan 0.000 0.436 212 E N -0.202 119.960 120.200 -0.063 0.000 2.474 212 E HA 0.313 4.663 4.350 0.000 0.000 0.195 212 E C 0.644 177.270 176.600 0.045 0.000 1.039 212 E CA 0.585 57.034 56.400 0.081 0.000 0.881 212 E CB -0.006 29.773 29.700 0.133 0.000 0.970 212 E HN 0.566 nan 8.360 nan 0.000 0.486 213 A N 0.685 123.480 122.820 -0.042 0.000 2.271 213 A HA 0.482 4.802 4.320 0.000 0.000 0.288 213 A C 1.115 178.655 177.584 -0.074 0.000 1.094 213 A CA -0.394 51.611 52.037 -0.054 0.000 0.828 213 A CB 0.483 19.455 19.000 -0.046 0.000 1.091 213 A HN 0.052 nan 8.150 nan 0.000 0.493 214 I N -1.345 119.168 120.570 -0.096 0.000 3.039 214 I HA 0.117 4.287 4.170 0.000 0.000 0.270 214 I C -0.382 175.537 176.117 -0.329 0.000 1.150 214 I CA 0.667 61.873 61.300 -0.156 0.000 1.448 214 I CB 0.009 37.966 38.000 -0.072 0.000 1.197 214 I HN 0.593 nan 8.210 nan 0.000 0.450 215 Y N 0.358 120.679 120.300 0.036 0.000 2.512 215 Y HA 0.554 5.104 4.550 0.000 0.000 0.348 215 Y C -0.278 175.684 175.900 0.103 0.000 0.990 215 Y CA -0.737 57.425 58.100 0.103 0.000 1.033 215 Y CB 1.788 40.372 38.460 0.206 0.000 1.259 215 Y HN -0.069 nan 8.280 nan 0.000 0.461 216 Q N 1.560 121.483 119.800 0.205 0.000 2.359 216 Q HA 0.769 5.109 4.340 0.000 0.000 0.274 216 Q C -1.018 175.036 176.000 0.091 0.000 1.074 216 Q CA -0.656 55.219 55.803 0.119 0.000 0.810 216 Q CB 2.586 31.349 28.738 0.042 0.000 1.342 216 Q HN 0.965 nan 8.270 nan 0.000 0.427 217 G N 0.449 109.278 108.800 0.048 0.000 2.321 217 G HA2 0.376 4.336 3.960 0.000 0.000 0.298 217 G HA3 0.376 4.336 3.960 0.000 0.000 0.298 217 G C -0.364 174.501 174.900 -0.059 0.000 1.385 217 G CA -0.140 44.958 45.100 -0.004 0.000 0.856 217 G HN 0.683 nan 8.290 nan 0.000 0.584 218 A N -0.843 121.910 122.820 -0.111 0.000 2.178 218 A HA 0.351 4.671 4.320 0.000 0.000 0.218 218 A C 2.160 179.505 177.584 -0.399 0.000 1.157 218 A CA 2.535 54.459 52.037 -0.189 0.000 0.689 218 A CB -0.364 18.531 19.000 -0.176 0.000 0.787 218 A HN 1.923 nan 8.150 nan 0.000 0.465 219 G N -1.730 106.846 108.800 -0.373 0.000 3.088 219 G HA2 0.334 4.294 3.960 0.000 0.000 0.217 219 G HA3 0.334 4.294 3.960 0.000 0.000 0.217 219 G C 1.318 176.117 174.900 -0.168 0.000 1.159 219 G CA 0.844 45.670 45.100 -0.456 0.000 0.760 219 G HN 0.586 nan 8.290 nan 0.000 0.550 220 A N 1.594 124.352 122.820 -0.104 0.000 1.903 220 A HA 0.040 4.360 4.320 0.000 0.000 0.219 220 A C 2.778 180.346 177.584 -0.026 0.000 1.191 220 A CA 2.411 54.428 52.037 -0.032 0.000 0.638 220 A CB -0.826 18.218 19.000 0.073 0.000 0.823 220 A HN 0.857 nan 8.150 nan 0.000 0.451 221 A N -0.819 122.018 122.820 0.029 0.000 2.032 221 A HA -0.174 4.146 4.320 0.000 0.000 0.221 221 A C 1.416 179.008 177.584 0.012 0.000 1.165 221 A CA 1.818 53.885 52.037 0.050 0.000 0.645 221 A CB -0.372 18.674 19.000 0.077 0.000 0.807 221 A HN 0.504 nan 8.150 nan 0.000 0.453 222 D N -1.205 119.193 120.400 -0.003 0.000 2.388 222 D HA 0.183 4.823 4.640 0.000 0.000 0.221 222 D C -0.423 175.761 176.300 -0.192 0.000 1.133 222 D CA -0.019 53.948 54.000 -0.055 0.000 0.831 222 D CB -0.093 40.704 40.800 -0.003 0.000 0.962 222 D HN 0.284 nan 8.370 nan 0.000 0.502 223 C N 1.162 120.228 119.300 -0.390 0.000 2.401 223 C HA 0.459 4.919 4.460 0.000 0.000 0.365 223 C C 0.600 175.161 174.990 -0.715 0.000 1.250 223 C CA -0.472 58.067 59.018 -0.799 0.000 2.131 223 C CB 0.786 27.551 27.740 -1.625 0.000 2.445 223 C HN 0.205 nan 8.230 nan 0.000 0.550 224 E N 0.667 120.569 120.200 -0.497 0.000 2.343 224 E HA 0.362 4.712 4.350 0.000 0.000 0.278 224 E C -1.375 175.244 176.600 0.033 0.000 0.910 224 E CA -0.485 55.870 56.400 -0.076 0.000 0.757 224 E CB 1.564 31.266 29.700 0.003 0.000 1.218 224 E HN 0.486 nan 8.360 nan 0.000 0.435 225 F N 1.761 121.862 119.950 0.250 0.000 2.459 225 F HA 0.054 4.581 4.527 0.000 0.000 0.346 225 F C 1.811 177.649 175.800 0.063 0.000 1.128 225 F CA 0.354 58.457 58.000 0.172 0.000 1.268 225 F CB 0.769 39.853 39.000 0.140 0.000 1.161 225 F HN 0.496 nan 8.300 nan 0.000 0.583 226 E N 1.224 121.558 120.200 0.224 0.000 2.201 226 E HA 0.042 4.392 4.350 0.000 0.000 0.193 226 E C -0.209 176.425 176.600 0.058 0.000 0.957 226 E CA 0.578 57.039 56.400 0.102 0.000 0.858 226 E CB 0.355 30.085 29.700 0.050 0.000 0.816 226 E HN 0.803 nan 8.360 nan 0.000 0.475 227 E N -0.505 119.720 120.200 0.043 0.000 2.403 227 E HA 0.506 4.856 4.350 0.000 0.000 0.280 227 E C -1.137 175.303 176.600 -0.267 0.000 1.101 227 E CA -0.524 55.786 56.400 -0.150 0.000 0.856 227 E CB 0.960 30.571 29.700 -0.147 0.000 1.303 227 E HN -0.134 nan 8.360 nan 0.000 0.441 228 I N 0.931 121.091 120.570 -0.684 0.000 2.686 228 I HA 0.547 4.717 4.170 0.000 0.000 0.295 228 I C -0.981 174.603 176.117 -0.890 0.000 1.114 228 I CA -0.938 59.885 61.300 -0.795 0.000 1.038 228 I CB 2.288 39.582 38.000 -1.176 0.000 1.238 228 I HN 0.562 nan 8.210 nan 0.000 0.420 229 S N 4.068 119.478 115.700 -0.484 0.000 2.549 229 S HA 0.776 5.246 4.470 0.000 0.000 0.280 229 S C -1.581 172.920 174.600 -0.164 0.000 1.109 229 S CA -0.433 57.555 58.200 -0.353 0.000 0.905 229 S CB 1.390 64.449 63.200 -0.234 0.000 1.081 229 S HN 0.472 nan 8.310 nan 0.000 0.477 230 Y N -0.036 120.177 120.300 -0.145 0.000 2.553 230 Y HA 0.835 5.385 4.550 0.000 0.000 0.347 230 Y C -0.872 175.005 175.900 -0.039 0.000 1.019 230 Y CA -0.882 57.197 58.100 -0.034 0.000 1.032 230 Y CB 1.411 39.934 38.460 0.105 0.000 1.284 230 Y HN 0.421 nan 8.280 nan 0.000 0.466 231 T N 2.954 117.643 114.554 0.226 0.000 3.011 231 T HA 0.503 4.853 4.350 0.000 0.000 0.303 231 T C -1.436 173.360 174.700 0.160 0.000 0.997 231 T CA -0.638 61.509 62.100 0.078 0.000 1.007 231 T CB 1.366 70.221 68.868 -0.021 0.000 1.017 231 T HN 0.625 nan 8.240 nan 0.000 0.443 232 V N 4.226 124.212 119.914 0.120 0.000 2.394 232 V HA 0.474 4.594 4.120 0.000 0.000 0.282 232 V C -1.077 175.047 176.094 0.051 0.000 1.031 232 V CA -0.727 61.668 62.300 0.159 0.000 0.881 232 V CB 0.745 32.652 31.823 0.141 0.000 0.982 232 V HN 0.810 nan 8.190 nan 0.000 0.451 233 Y N 3.024 123.505 120.300 0.302 0.000 2.352 233 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 233 Y C 0.299 176.396 175.900 0.328 0.000 0.992 233 Y CA -0.346 57.928 58.100 0.289 0.000 1.100 233 Y CB 1.722 40.345 38.460 0.271 0.000 1.192 233 Y HN 0.552 nan 8.280 nan 0.000 0.458 234 Q N 2.120 122.183 119.800 0.439 0.000 2.290 234 Q HA 0.433 4.773 4.340 0.000 0.000 0.259 234 Q C -0.929 175.220 176.000 0.248 0.000 0.941 234 Q CA -0.557 55.415 55.803 0.281 0.000 0.912 234 Q CB 1.341 30.285 28.738 0.345 0.000 1.244 234 Q HN 0.657 nan 8.270 nan 0.000 0.441 235 S N 4.257 120.000 115.700 0.071 0.000 2.429 235 S HA 0.618 5.088 4.470 0.000 0.000 0.302 235 S C -1.375 173.283 174.600 0.097 0.000 1.115 235 S CA -0.359 57.906 58.200 0.109 0.000 1.095 235 S CB 0.202 63.577 63.200 0.292 0.000 0.987 235 S HN 0.564 nan 8.310 nan 0.000 0.474 236 Y N 2.133 122.419 120.300 -0.022 0.000 2.744 236 Y HA 0.724 5.274 4.550 0.000 0.000 0.330 236 Y C -1.845 174.041 175.900 -0.024 0.000 1.263 236 Y CA -1.569 56.507 58.100 -0.040 0.000 1.065 236 Y CB 0.871 39.309 38.460 -0.038 0.000 1.306 236 Y HN 0.394 nan 8.280 nan 0.000 0.459 237 L N 2.309 123.630 121.223 0.162 0.000 2.313 237 L HA 0.481 4.821 4.340 0.000 0.000 0.283 237 L C -1.015 175.964 176.870 0.183 0.000 1.013 237 L CA -0.571 54.303 54.840 0.057 0.000 0.816 237 L CB 1.484 43.551 42.059 0.013 0.000 1.236 237 L HN 0.667 nan 8.230 nan 0.000 0.419 238 D N 1.340 121.827 120.400 0.145 0.000 2.384 238 D HA 0.271 4.911 4.640 0.000 0.000 0.250 238 D C -0.414 175.945 176.300 0.098 0.000 1.029 238 D CA -0.053 54.059 54.000 0.187 0.000 0.990 238 D CB 1.268 42.219 40.800 0.252 0.000 1.175 238 D HN 0.427 nan 8.370 nan 0.000 0.532 239 Q N 0.008 119.854 119.800 0.077 0.000 2.460 239 Q HA -0.184 4.156 4.340 0.000 0.000 0.311 239 Q C -0.510 175.496 176.000 0.010 0.000 1.396 239 Q CA 0.116 55.952 55.803 0.054 0.000 0.838 239 Q CB -1.369 27.412 28.738 0.071 0.000 1.140 239 Q HN 0.409 nan 8.270 nan 0.000 0.415 240 L N 2.139 123.310 121.223 -0.087 0.000 2.499 240 L HA 0.168 4.508 4.340 0.000 0.000 0.273 240 L C -1.145 175.690 176.870 -0.059 0.000 1.195 240 L CA -1.354 53.375 54.840 -0.185 0.000 0.882 240 L CB -0.291 41.428 42.059 -0.566 0.000 1.133 240 L HN 0.079 nan 8.230 nan 0.000 0.483 241 P HA 0.070 nan 4.420 nan 0.000 0.268 241 P C -0.763 176.636 177.300 0.166 0.000 1.204 241 P CA -0.094 63.050 63.100 0.073 0.000 0.768 241 P CB 1.176 32.904 31.700 0.048 0.000 0.842 242 V N 2.907 122.926 119.914 0.175 0.000 2.513 242 V HA 0.727 4.847 4.120 0.000 0.000 0.299 242 V C 0.915 177.067 176.094 0.097 0.000 1.035 242 V CA -0.034 62.379 62.300 0.188 0.000 0.889 242 V CB 1.600 33.518 31.823 0.158 0.000 0.988 242 V HN 0.909 nan 8.190 nan 0.000 0.440 243 G N 2.142 110.987 108.800 0.075 0.000 3.247 243 G HA2 0.584 4.544 3.960 0.000 0.000 0.199 243 G HA3 0.584 4.544 3.960 0.000 0.000 0.199 243 G C -0.264 174.651 174.900 0.026 0.000 1.172 243 G CA 0.236 45.364 45.100 0.046 0.000 0.844 243 G HN 0.789 nan 8.290 nan 0.000 0.619 244 Q N -1.367 118.445 119.800 0.020 0.000 2.844 244 Q HA 0.528 4.868 4.340 0.000 0.000 0.235 244 Q C 0.365 176.369 176.000 0.007 0.000 1.336 244 Q CA 0.756 56.565 55.803 0.010 0.000 1.026 244 Q CB -1.222 27.521 28.738 0.009 0.000 1.513 244 Q HN 2.265 nan 8.270 nan 0.000 0.577 245 N N -1.253 117.447 118.700 -0.000 0.000 3.400 245 N HA 0.440 5.180 4.740 0.000 0.000 0.134 245 N C 1.237 176.736 175.510 -0.018 0.000 1.073 245 N CA 0.860 53.907 53.050 -0.005 0.000 2.788 245 N CB -1.294 37.197 38.487 0.007 0.000 1.172 245 N HN 2.131 nan 8.380 nan 0.000 0.820 246 G N -0.541 108.239 108.800 -0.034 0.000 2.484 246 G HA2 -0.045 3.915 3.960 0.000 0.000 0.225 246 G HA3 -0.045 3.915 3.960 0.000 0.000 0.225 246 G C -0.226 174.680 174.900 0.010 0.000 1.250 246 G CA -0.233 44.809 45.100 -0.097 0.000 0.926 246 G HN 1.252 nan 8.290 nan 0.000 0.581 247 Y N 0.347 120.658 120.300 0.017 0.000 2.712 247 Y HA 0.300 4.850 4.550 0.000 0.000 0.333 247 Y C 1.518 177.429 175.900 0.017 0.000 1.225 247 Y CA -0.200 57.912 58.100 0.020 0.000 1.499 247 Y CB 0.309 38.783 38.460 0.023 0.000 1.288 247 Y HN 0.333 nan 8.280 nan 0.000 0.575 248 I N 6.137 126.825 120.570 0.196 0.000 2.308 248 I HA 0.128 4.298 4.170 0.000 0.000 0.293 248 I C -0.606 175.557 176.117 0.077 0.000 1.078 248 I CA 0.252 61.613 61.300 0.102 0.000 1.292 248 I CB -0.000 38.042 38.000 0.071 0.000 1.423 248 I HN 0.340 nan 8.210 nan 0.000 0.493 249 L N 8.692 129.956 121.223 0.069 0.000 2.408 249 L HA 0.506 4.846 4.340 0.000 0.000 0.268 249 L C -2.391 174.495 176.870 0.026 0.000 0.986 249 L CA -1.902 52.965 54.840 0.045 0.000 0.820 249 L CB 2.350 44.449 42.059 0.067 0.000 1.303 249 L HN 0.340 nan 8.230 nan 0.000 0.411 250 P HA 0.152 nan 4.420 nan 0.000 0.273 250 P C 0.702 178.000 177.300 -0.004 0.000 1.428 250 P CA -0.212 62.886 63.100 -0.003 0.000 0.995 250 P CB 0.671 32.362 31.700 -0.015 0.000 1.286 251 L N 2.766 123.989 121.223 0.001 0.000 2.079 251 L HA -0.177 4.163 4.340 0.000 0.000 0.210 251 L C 2.419 179.281 176.870 -0.014 0.000 1.081 251 L CA 1.423 56.265 54.840 0.002 0.000 0.752 251 L CB -0.552 41.511 42.059 0.007 0.000 0.896 251 L HN 0.270 nan 8.230 nan 0.000 0.433 252 I N -0.475 120.076 120.570 -0.032 0.000 2.233 252 I HA -0.243 3.927 4.170 0.000 0.000 0.243 252 I C 2.110 178.180 176.117 -0.080 0.000 1.093 252 I CA 1.024 62.290 61.300 -0.057 0.000 1.380 252 I CB -0.431 37.526 38.000 -0.073 0.000 1.067 252 I HN 0.207 nan 8.210 nan 0.000 0.413 253 D N 1.310 121.662 120.400 -0.079 0.000 2.106 253 D HA -0.178 4.462 4.640 0.000 0.000 0.191 253 D C 2.164 178.435 176.300 -0.048 0.000 0.997 253 D CA 1.480 55.425 54.000 -0.091 0.000 0.834 253 D CB -0.395 40.369 40.800 -0.060 0.000 0.956 253 D HN 0.271 nan 8.370 nan 0.000 0.448 254 L N 0.305 121.521 121.223 -0.012 0.000 2.551 254 L HA -0.013 4.327 4.340 0.000 0.000 0.228 254 L C 1.525 178.416 176.870 0.035 0.000 1.153 254 L CA 0.712 55.567 54.840 0.025 0.000 0.851 254 L CB -0.238 41.841 42.059 0.034 0.000 0.959 254 L HN 0.031 nan 8.230 nan 0.000 0.451 255 S N -3.262 112.441 115.700 0.005 0.000 2.650 255 S HA 0.179 4.649 4.470 0.000 0.000 0.240 255 S C 0.504 175.094 174.600 -0.017 0.000 1.007 255 S CA -0.558 57.646 58.200 0.007 0.000 0.984 255 S CB 0.179 63.382 63.200 0.004 0.000 0.910 255 S HN 0.085 nan 8.310 nan 0.000 0.509 256 T N 2.825 117.356 114.554 -0.040 0.000 2.855 256 T HA 0.598 4.948 4.350 0.000 0.000 0.281 256 T C -0.569 174.110 174.700 -0.036 0.000 1.007 256 T CA -0.593 61.463 62.100 -0.074 0.000 1.009 256 T CB 1.325 70.076 68.868 -0.195 0.000 0.983 256 T HN 0.254 nan 8.240 nan 0.000 0.455 257 L N 3.030 124.231 121.223 -0.037 0.000 2.295 257 L HA 0.489 4.829 4.340 0.000 0.000 0.285 257 L C -0.997 175.942 176.870 0.115 0.000 1.035 257 L CA -1.124 53.671 54.840 -0.075 0.000 0.806 257 L CB 0.825 42.730 42.059 -0.256 0.000 1.214 257 L HN 0.625 nan 8.230 nan 0.000 0.426 258 Y N 4.260 124.597 120.300 0.062 0.000 2.402 258 Y HA 0.484 5.034 4.550 0.000 0.000 0.332 258 Y C -0.878 174.967 175.900 -0.092 0.000 0.960 258 Y CA -1.156 57.040 58.100 0.160 0.000 1.228 258 Y CB 0.619 39.306 38.460 0.379 0.000 1.120 258 Y HN 0.529 nan 8.280 nan 0.000 0.491 259 N N 5.062 123.326 118.700 -0.726 0.000 2.312 259 N HA 0.552 5.292 4.740 0.000 0.000 0.296 259 N C -1.894 173.108 175.510 -0.847 0.000 1.193 259 N CA -0.627 51.925 53.050 -0.830 0.000 0.773 259 N CB 2.306 40.303 38.487 -0.817 0.000 1.435 259 N HN 0.486 nan 8.380 nan 0.000 0.484 260 L N 0.728 121.655 121.223 -0.494 0.000 2.346 260 L HA 0.521 4.861 4.340 0.000 0.000 0.276 260 L C 0.025 176.881 176.870 -0.024 0.000 1.006 260 L CA -0.212 54.507 54.840 -0.200 0.000 0.817 260 L CB 1.447 43.352 42.059 -0.256 0.000 1.272 260 L HN 0.478 nan 8.230 nan 0.000 0.421 261 E N 2.074 122.398 120.200 0.207 0.000 2.412 261 E HA 0.476 4.826 4.350 0.000 0.000 0.279 261 E C -1.537 175.154 176.600 0.152 0.000 0.984 261 E CA -0.915 55.602 56.400 0.195 0.000 0.788 261 E CB 2.972 32.854 29.700 0.303 0.000 1.277 261 E HN 0.644 nan 8.360 nan 0.000 0.455 262 N N -0.133 118.593 118.700 0.043 0.000 2.455 262 N HA 0.533 5.273 4.740 0.000 0.000 0.278 262 N C -1.268 174.271 175.510 0.049 0.000 1.291 262 N CA -0.575 52.431 53.050 -0.073 0.000 0.780 262 N CB 2.113 40.433 38.487 -0.278 0.000 1.520 262 N HN 0.490 nan 8.380 nan 0.000 0.486 263 S N -1.254 114.485 115.700 0.064 0.000 2.656 263 S HA 0.862 5.332 4.470 0.000 0.000 0.273 263 S C -1.495 173.175 174.600 0.117 0.000 1.168 263 S CA -0.960 57.306 58.200 0.110 0.000 0.817 263 S CB 1.239 64.529 63.200 0.150 0.000 1.146 263 S HN 1.035 nan 8.310 nan 0.000 0.475 264 A N 0.950 123.844 122.820 0.124 0.000 2.355 264 A HA 0.809 5.129 4.320 0.000 0.000 0.317 264 A C -1.024 176.639 177.584 0.132 0.000 1.094 264 A CA -0.677 51.439 52.037 0.132 0.000 0.764 264 A CB 1.254 20.334 19.000 0.132 0.000 1.230 264 A HN 0.614 nan 8.150 nan 0.000 0.448 265 Q N 0.387 120.284 119.800 0.161 0.000 2.353 265 Q HA 0.735 5.075 4.340 0.000 0.000 0.268 265 Q C -0.555 175.594 176.000 0.248 0.000 1.045 265 Q CA -0.438 55.505 55.803 0.233 0.000 0.811 265 Q CB 2.217 31.144 28.738 0.315 0.000 1.305 265 Q HN 0.977 nan 8.270 nan 0.000 0.447 266 A N -0.280 122.696 122.820 0.259 0.000 2.435 266 A HA 0.911 5.231 4.320 0.000 0.000 0.296 266 A C 0.307 178.036 177.584 0.241 0.000 1.147 266 A CA -0.167 51.942 52.037 0.121 0.000 0.775 266 A CB 1.542 20.581 19.000 0.065 0.000 1.340 266 A HN 0.974 nan 8.150 nan 0.000 0.427 267 G N -0.857 107.977 108.800 0.057 0.000 2.157 267 G HA2 0.023 3.983 3.960 0.000 0.000 0.118 267 G HA3 0.023 3.983 3.960 0.000 0.000 0.118 267 G C -0.460 174.484 174.900 0.073 0.000 1.032 267 G CA -0.127 45.078 45.100 0.174 0.000 0.697 267 G HN 0.741 nan 8.290 nan 0.000 0.495 268 L N 1.978 123.004 121.223 -0.328 0.000 2.371 268 L HA 0.734 5.074 4.340 0.000 0.000 0.272 268 L C 0.900 177.688 176.870 -0.137 0.000 1.124 268 L CA 0.466 55.072 54.840 -0.390 0.000 0.816 268 L CB 1.615 43.288 42.059 -0.645 0.000 1.129 268 L HN 0.403 nan 8.230 nan 0.000 0.448 269 T N 0.381 114.888 114.554 -0.078 0.000 2.933 269 T HA 0.536 4.886 4.350 0.000 0.000 0.305 269 T C -2.830 171.839 174.700 -0.052 0.000 1.092 269 T CA -2.337 59.737 62.100 -0.043 0.000 1.008 269 T CB 1.802 70.664 68.868 -0.010 0.000 1.102 269 T HN 0.141 nan 8.240 nan 0.000 0.469 270 P HA 0.124 nan 4.420 nan 0.000 0.261 270 P C 0.218 177.488 177.300 -0.051 0.000 1.173 270 P CA 0.740 63.812 63.100 -0.046 0.000 0.760 270 P CB -0.172 31.510 31.700 -0.029 0.000 0.783 271 N N -1.125 117.529 118.700 -0.076 0.000 2.778 271 N HA -0.154 4.586 4.740 0.000 0.000 0.249 271 N C -0.686 174.786 175.510 -0.063 0.000 1.069 271 N CA 0.295 53.301 53.050 -0.074 0.000 0.831 271 N CB -1.404 37.062 38.487 -0.035 0.000 1.142 271 N HN 0.131 nan 8.380 nan 0.000 0.573 272 V N 0.636 120.510 119.914 -0.066 0.000 2.513 272 V HA 0.259 4.379 4.120 0.000 0.000 0.299 272 V C 0.016 176.082 176.094 -0.047 0.000 1.035 272 V CA -0.712 61.568 62.300 -0.034 0.000 0.889 272 V CB 1.795 33.616 31.823 -0.003 0.000 0.988 272 V HN 0.016 nan 8.190 nan 0.000 0.440 273 D N 3.246 123.631 120.400 -0.024 0.000 2.382 273 D HA 0.142 4.782 4.640 0.000 0.000 0.259 273 D C -0.548 175.768 176.300 0.027 0.000 1.224 273 D CA 0.409 54.395 54.000 -0.023 0.000 0.894 273 D CB 0.418 41.228 40.800 0.017 0.000 1.127 273 D HN 0.350 nan 8.370 nan 0.000 0.487 274 F N 3.669 123.528 119.950 -0.151 0.000 2.391 274 F HA 0.305 4.832 4.527 0.000 0.000 0.359 274 F C -0.622 175.120 175.800 -0.096 0.000 1.122 274 F CA -0.742 57.182 58.000 -0.126 0.000 1.120 274 F CB 0.724 39.619 39.000 -0.174 0.000 1.142 274 F HN -0.004 nan 8.300 nan 0.000 0.483 275 V N 7.064 126.721 119.914 -0.428 0.000 2.384 275 V HA 0.363 4.483 4.120 0.000 0.000 0.287 275 V C -0.579 175.272 176.094 -0.404 0.000 1.020 275 V CA -0.876 61.243 62.300 -0.301 0.000 0.850 275 V CB 1.455 33.171 31.823 -0.178 0.000 0.987 275 V HN 0.483 nan 8.190 nan 0.000 0.436 276 V N 5.305 125.080 119.914 -0.233 0.000 2.311 276 V HA 0.308 4.428 4.120 0.000 0.000 0.275 276 V C 0.197 176.173 176.094 -0.197 0.000 1.022 276 V CA -0.700 61.476 62.300 -0.208 0.000 0.830 276 V CB 1.098 32.870 31.823 -0.086 0.000 1.012 276 V HN 0.805 nan 8.190 nan 0.000 0.452 277 Q N 2.865 122.559 119.800 -0.178 0.000 2.364 277 Q HA 0.209 4.549 4.340 0.000 0.000 0.267 277 Q C -0.680 175.181 176.000 -0.231 0.000 0.999 277 Q CA 0.122 55.843 55.803 -0.136 0.000 0.886 277 Q CB 0.867 29.552 28.738 -0.088 0.000 1.243 277 Q HN 0.623 nan 8.270 nan 0.000 0.415 278 Y N -0.035 120.160 120.300 -0.174 0.000 2.402 278 Y HA 0.132 4.682 4.550 0.000 0.000 0.333 278 Y C 0.935 176.704 175.900 -0.217 0.000 1.076 278 Y CA -0.236 57.633 58.100 -0.384 0.000 1.299 278 Y CB 0.782 38.938 38.460 -0.508 0.000 1.197 278 Y HN 0.673 nan 8.280 nan 0.000 0.517 279 A N 3.827 126.600 122.820 -0.079 0.000 2.863 279 A HA 0.227 4.547 4.320 0.000 0.000 0.246 279 A C 1.130 178.619 177.584 -0.159 0.000 1.772 279 A CA 0.547 52.519 52.037 -0.107 0.000 1.456 279 A CB -2.169 16.719 19.000 -0.186 0.000 0.930 279 A HN 1.123 nan 8.150 nan 0.000 0.630 280 N N -1.012 117.674 118.700 -0.024 0.000 3.699 280 N HA -0.058 4.682 4.740 0.000 0.000 0.355 280 N C 0.850 176.270 175.510 -0.150 0.000 1.094 280 N CA 1.118 54.136 53.050 -0.054 0.000 2.627 280 N CB -0.567 37.861 38.487 -0.098 0.000 0.583 280 N HN 1.383 nan 8.380 nan 0.000 0.831 281 L N -2.823 118.365 121.223 -0.059 0.000 3.898 281 L HA -0.210 4.130 4.340 0.000 0.000 0.382 281 L C 0.875 177.944 176.870 0.332 0.000 0.711 281 L CA 2.132 57.022 54.840 0.083 0.000 2.828 281 L CB -2.113 39.933 42.059 -0.022 0.000 0.852 281 L HN 0.916 nan 8.230 nan 0.000 0.694 282 Y N 0.101 120.407 120.300 0.009 0.000 2.326 282 Y HA 0.359 4.909 4.550 0.000 0.000 0.333 282 Y C 1.018 176.895 175.900 -0.039 0.000 1.240 282 Y CA -0.802 57.151 58.100 -0.245 0.000 1.365 282 Y CB 0.421 38.236 38.460 -1.074 0.000 1.289 282 Y HN -0.029 nan 8.280 nan 0.000 0.548 283 R N 2.493 123.064 120.500 0.118 0.000 2.278 283 R HA 0.212 4.552 4.340 0.000 0.000 0.322 283 R C -1.803 174.554 176.300 0.094 0.000 1.058 283 R CA -0.495 55.677 56.100 0.121 0.000 0.991 283 R CB 0.116 30.425 30.300 0.015 0.000 1.140 283 R HN 0.482 nan 8.270 nan 0.000 0.518 284 Y N 3.261 123.680 120.300 0.198 0.000 2.531 284 Y HA 0.024 4.574 4.550 0.000 0.000 0.347 284 Y C 1.325 177.301 175.900 0.127 0.000 1.024 284 Y CA -0.228 58.005 58.100 0.221 0.000 1.306 284 Y CB 0.470 39.075 38.460 0.241 0.000 1.149 284 Y HN 0.483 nan 8.280 nan 0.000 0.527 285 L N 1.907 123.254 121.223 0.207 0.000 2.162 285 L HA 0.013 4.353 4.340 0.000 0.000 0.205 285 L C 0.796 177.785 176.870 0.199 0.000 1.086 285 L CA 0.679 55.580 54.840 0.102 0.000 0.778 285 L CB -0.132 41.896 42.059 -0.051 0.000 0.928 285 L HN 0.625 nan 8.230 nan 0.000 0.446 286 S N -2.050 113.833 115.700 0.304 0.000 2.570 286 S HA 0.596 5.066 4.470 0.000 0.000 0.270 286 S C -0.627 174.188 174.600 0.357 0.000 1.149 286 S CA -0.701 57.655 58.200 0.259 0.000 0.837 286 S CB 2.342 65.739 63.200 0.328 0.000 1.124 286 S HN -0.074 nan 8.310 nan 0.000 0.465 287 T N 1.990 116.670 114.554 0.210 0.000 2.921 287 T HA 0.595 4.945 4.350 0.000 0.000 0.297 287 T C -0.927 173.766 174.700 -0.011 0.000 1.013 287 T CA -0.419 61.757 62.100 0.125 0.000 0.990 287 T CB 0.865 69.835 68.868 0.170 0.000 1.023 287 T HN 0.660 nan 8.240 nan 0.000 0.447 288 I N 2.337 122.843 120.570 -0.108 0.000 2.465 288 I HA 0.701 4.871 4.170 0.000 0.000 0.291 288 I C -0.275 175.712 176.117 -0.216 0.000 1.014 288 I CA -1.007 60.266 61.300 -0.045 0.000 1.093 288 I CB 1.718 39.789 38.000 0.118 0.000 1.267 288 I HN 0.717 nan 8.210 nan 0.000 0.431 289 A N 6.501 129.235 122.820 -0.144 0.000 2.335 289 A HA 0.736 5.056 4.320 0.000 0.000 0.304 289 A C -1.002 176.658 177.584 0.127 0.000 1.118 289 A CA -0.471 51.497 52.037 -0.116 0.000 0.757 289 A CB 1.287 20.138 19.000 -0.249 0.000 1.188 289 A HN 0.406 nan 8.150 nan 0.000 0.460 290 V N 3.443 123.447 119.914 0.149 0.000 2.347 290 V HA 0.293 4.413 4.120 0.000 0.000 0.280 290 V C -0.622 175.647 176.094 0.292 0.000 1.021 290 V CA -0.399 62.031 62.300 0.216 0.000 0.847 290 V CB 1.130 33.036 31.823 0.139 0.000 0.990 290 V HN 0.779 nan 8.190 nan 0.000 0.444 291 F N 5.330 125.361 119.950 0.136 0.000 2.515 291 F HA 0.356 4.883 4.527 0.000 0.000 0.353 291 F C 0.465 176.133 175.800 -0.220 0.000 1.213 291 F CA -1.759 56.241 58.000 -0.001 0.000 1.194 291 F CB 0.136 39.169 39.000 0.054 0.000 1.488 291 F HN 0.605 nan 8.300 nan 0.000 0.619 292 D N 4.165 124.535 120.400 -0.051 0.000 2.435 292 D HA -0.024 4.616 4.640 0.000 0.000 0.230 292 D C -0.100 175.877 176.300 -0.538 0.000 1.215 292 D CA 0.055 53.696 54.000 -0.599 0.000 0.947 292 D CB -0.309 40.374 40.800 -0.196 0.000 1.048 292 D HN 0.253 nan 8.370 nan 0.000 0.512 293 N N 2.829 120.975 118.700 -0.924 0.000 3.050 293 N HA 0.205 4.945 4.740 0.000 0.000 0.289 293 N C 0.791 176.015 175.510 -0.478 0.000 1.209 293 N CA 0.456 53.023 53.050 -0.805 0.000 1.154 293 N CB -0.441 37.356 38.487 -1.149 0.000 1.444 293 N HN 0.613 nan 8.380 nan 0.000 0.529 294 G N 0.928 109.540 108.800 -0.313 0.000 2.273 294 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 294 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 294 G C 0.956 175.734 174.900 -0.204 0.000 1.047 294 G CA 0.525 45.504 45.100 -0.202 0.000 0.869 294 G HN 1.121 nan 8.290 nan 0.000 0.502 295 G N -2.403 106.230 108.800 -0.278 0.000 2.195 295 G HA2 -0.044 3.916 3.960 0.000 0.000 0.246 295 G HA3 -0.044 3.916 3.960 0.000 0.000 0.246 295 G C 0.432 175.216 174.900 -0.192 0.000 0.984 295 G CA 0.654 45.664 45.100 -0.151 0.000 0.633 295 G HN 1.727 nan 8.290 nan 0.000 0.525 296 S N 0.148 115.604 115.700 -0.407 0.000 2.489 296 S HA 0.764 5.234 4.470 0.000 0.000 0.291 296 S C -0.814 173.403 174.600 -0.638 0.000 1.151 296 S CA -0.322 57.682 58.200 -0.326 0.000 1.082 296 S CB 0.868 63.906 63.200 -0.270 0.000 1.019 296 S HN 0.304 nan 8.310 nan 0.000 0.492 297 F N 2.977 122.819 119.950 -0.181 0.000 2.445 297 F HA 0.437 4.964 4.527 0.000 0.000 0.348 297 F C 0.459 176.193 175.800 -0.111 0.000 1.125 297 F CA -0.858 57.043 58.000 -0.164 0.000 0.983 297 F CB 1.137 40.043 39.000 -0.156 0.000 1.198 297 F HN 0.385 nan 8.300 nan 0.000 0.436 298 N N 1.464 120.155 118.700 -0.014 0.000 2.417 298 N HA 0.490 5.230 4.740 0.000 0.000 0.300 298 N C -0.427 175.145 175.510 0.102 0.000 1.102 298 N CA -0.676 52.386 53.050 0.020 0.000 0.886 298 N CB 2.218 40.678 38.487 -0.045 0.000 1.203 298 N HN 0.568 nan 8.380 nan 0.000 0.496 299 A N 0.667 123.547 122.820 0.099 0.000 3.063 299 A HA 0.456 4.776 4.320 0.000 0.000 0.263 299 A C 1.360 179.052 177.584 0.179 0.000 1.736 299 A CA 0.328 52.445 52.037 0.132 0.000 1.408 299 A CB -1.425 17.633 19.000 0.096 0.000 1.108 299 A HN 0.911 nan 8.150 nan 0.000 0.621 300 G N 1.098 110.065 108.800 0.280 0.000 2.302 300 G HA2 -0.423 3.537 3.960 0.000 0.000 0.263 300 G HA3 -0.423 3.537 3.960 0.000 0.000 0.263 300 G C 1.356 176.336 174.900 0.133 0.000 0.995 300 G CA 1.572 46.825 45.100 0.256 0.000 0.622 300 G HN 1.577 nan 8.290 nan 0.000 0.538 301 T N -0.696 113.918 114.554 0.100 0.000 3.025 301 T HA 0.042 4.392 4.350 0.000 0.000 0.270 301 T C 1.485 176.209 174.700 0.040 0.000 1.126 301 T CA 1.870 64.005 62.100 0.057 0.000 1.105 301 T CB -0.232 68.659 68.868 0.039 0.000 0.884 301 T HN 0.621 nan 8.240 nan 0.000 0.522 302 D N 0.312 120.745 120.400 0.056 0.000 2.368 302 D HA 0.251 4.891 4.640 0.000 0.000 0.218 302 D C 0.171 176.544 176.300 0.123 0.000 1.112 302 D CA -0.498 53.541 54.000 0.065 0.000 0.834 302 D CB -0.285 40.513 40.800 -0.004 0.000 0.953 302 D HN 0.482 nan 8.370 nan 0.000 0.505 303 I N 0.470 121.070 120.570 0.049 0.000 2.545 303 I HA 0.223 4.393 4.170 0.000 0.000 0.292 303 I C 0.601 176.660 176.117 -0.097 0.000 1.040 303 I CA -0.863 60.396 61.300 -0.067 0.000 1.068 303 I CB 2.145 40.048 38.000 -0.162 0.000 1.251 303 I HN -0.270 nan 8.210 nan 0.000 0.424 304 N N 3.825 122.416 118.700 -0.182 0.000 2.220 304 N HA 0.012 4.752 4.740 0.000 0.000 0.182 304 N C -0.576 174.924 175.510 -0.018 0.000 1.023 304 N CA 1.348 54.329 53.050 -0.114 0.000 0.856 304 N CB 0.281 38.652 38.487 -0.193 0.000 0.997 304 N HN 0.627 nan 8.380 nan 0.000 0.429 305 Y N -1.861 118.361 120.300 -0.129 0.000 2.713 305 Y HA 0.642 5.192 4.550 0.000 0.000 0.335 305 Y C -1.772 173.957 175.900 -0.285 0.000 1.222 305 Y CA -1.462 56.546 58.100 -0.153 0.000 1.061 305 Y CB 0.484 38.893 38.460 -0.085 0.000 1.314 305 Y HN -0.281 nan 8.280 nan 0.000 0.453 306 L N 1.601 122.775 121.223 -0.081 0.000 2.333 306 L HA 0.927 5.267 4.340 0.000 0.000 0.263 306 L C -0.141 176.612 176.870 -0.196 0.000 1.014 306 L CA -0.546 54.007 54.840 -0.478 0.000 0.820 306 L CB 2.218 43.497 42.059 -1.299 0.000 1.352 306 L HN 0.897 nan 8.230 nan 0.000 0.421 307 S N -0.159 115.325 115.700 -0.360 0.000 2.636 307 S HA 0.547 5.017 4.470 0.000 0.000 0.266 307 S C -2.095 172.389 174.600 -0.194 0.000 1.147 307 S CA -0.635 57.533 58.200 -0.054 0.000 0.815 307 S CB 1.532 64.724 63.200 -0.013 0.000 1.119 307 S HN 0.576 nan 8.310 nan 0.000 0.470 308 Q N 1.244 121.041 119.800 -0.004 0.000 2.330 308 Q HA 0.542 4.882 4.340 0.000 0.000 0.269 308 Q C -0.949 175.050 176.000 -0.002 0.000 1.022 308 Q CA -0.582 55.243 55.803 0.038 0.000 0.796 308 Q CB 2.253 31.063 28.738 0.120 0.000 1.271 308 Q HN 0.551 nan 8.270 nan 0.000 0.450 309 R N 1.107 121.610 120.500 0.005 0.000 2.686 309 R HA 0.556 4.896 4.340 0.000 0.000 0.283 309 R C -0.847 175.438 176.300 -0.024 0.000 0.978 309 R CA -0.227 55.858 56.100 -0.025 0.000 0.897 309 R CB 1.702 31.988 30.300 -0.024 0.000 1.192 309 R HN 0.743 nan 8.270 nan 0.000 0.457 310 T N 0.051 114.571 114.554 -0.058 0.000 2.948 310 T HA 0.581 4.931 4.350 0.000 0.000 0.285 310 T C 0.220 174.906 174.700 -0.024 0.000 1.019 310 T CA -0.751 61.316 62.100 -0.055 0.000 1.013 310 T CB 1.569 70.364 68.868 -0.121 0.000 1.117 310 T HN 0.646 nan 8.240 nan 0.000 0.533 311 A N 0.913 123.731 122.820 -0.003 0.000 2.535 311 A HA 0.510 4.830 4.320 0.000 0.000 0.290 311 A C 1.316 178.895 177.584 -0.007 0.000 1.270 311 A CA 0.421 52.457 52.037 -0.001 0.000 0.937 311 A CB -2.208 16.798 19.000 0.010 0.000 1.096 311 A HN 1.976 nan 8.150 nan 0.000 0.534 312 N N 0.007 118.698 118.700 -0.015 0.000 2.542 312 N HA 0.378 5.118 4.740 0.000 0.000 0.218 312 N C 1.126 176.623 175.510 -0.023 0.000 1.607 312 N CA 0.809 53.849 53.050 -0.017 0.000 3.190 312 N CB -1.914 36.562 38.487 -0.018 0.000 1.504 312 N HN 2.273 nan 8.380 nan 0.000 1.106 313 F N -0.294 119.642 119.950 -0.024 0.000 3.048 313 F HA -0.097 4.430 4.527 0.000 0.000 0.287 313 F C 1.021 176.799 175.800 -0.037 0.000 0.796 313 F CA 1.778 59.761 58.000 -0.027 0.000 1.111 313 F CB -2.196 36.790 39.000 -0.023 0.000 1.320 313 F HN 1.532 nan 8.300 nan 0.000 0.430 314 S N 1.421 117.096 115.700 -0.041 0.000 2.439 314 S HA 0.457 4.927 4.470 0.000 0.000 0.282 314 S C -0.303 174.261 174.600 -0.060 0.000 1.170 314 S CA -0.000 58.170 58.200 -0.050 0.000 1.054 314 S CB 0.302 63.473 63.200 -0.049 0.000 0.956 314 S HN 0.486 nan 8.310 nan 0.000 0.490 315 D N 3.404 123.765 120.400 -0.064 0.000 2.264 315 D HA 0.148 4.788 4.640 0.000 0.000 0.250 315 D C 1.126 177.388 176.300 -0.063 0.000 1.113 315 D CA -0.009 53.952 54.000 -0.065 0.000 0.871 315 D CB 1.754 42.505 40.800 -0.083 0.000 1.167 315 D HN 0.713 nan 8.370 nan 0.000 0.447 316 T N -0.458 114.060 114.554 -0.060 0.000 3.065 316 T HA 0.004 4.354 4.350 0.000 0.000 0.252 316 T C 0.976 175.650 174.700 -0.044 0.000 1.099 316 T CA -0.123 61.941 62.100 -0.061 0.000 1.063 316 T CB 0.171 68.989 68.868 -0.084 0.000 0.948 316 T HN 0.592 nan 8.240 nan 0.000 0.506 317 R N 0.277 120.765 120.500 -0.019 0.000 2.714 317 R HA 0.310 4.650 4.340 0.000 0.000 0.214 317 R C -0.867 175.482 176.300 0.082 0.000 1.474 317 R CA -0.648 55.455 56.100 0.004 0.000 1.435 317 R CB -0.315 29.960 30.300 -0.041 0.000 1.517 317 R HN 0.085 nan 8.270 nan 0.000 0.748 318 K N 2.979 123.385 120.400 0.010 0.000 2.292 318 K HA 0.280 4.600 4.320 0.000 0.000 0.290 318 K C -0.947 175.662 176.600 0.015 0.000 1.083 318 K CA -0.168 56.102 56.287 -0.030 0.000 0.918 318 K CB 0.433 32.808 32.500 -0.209 0.000 1.089 318 K HN 0.446 nan 8.250 nan 0.000 0.473 319 L N 3.383 124.708 121.223 0.170 0.000 2.370 319 L HA 0.354 4.694 4.340 0.000 0.000 0.266 319 L C -0.293 176.711 176.870 0.223 0.000 1.002 319 L CA -1.384 53.579 54.840 0.204 0.000 0.818 319 L CB 1.927 44.169 42.059 0.305 0.000 1.325 319 L HN 0.716 nan 8.230 nan 0.000 0.418 320 D N 0.704 121.207 120.400 0.171 0.000 2.368 320 D HA 0.127 4.767 4.640 0.000 0.000 0.240 320 D C -2.096 174.312 176.300 0.181 0.000 1.169 320 D CA -1.144 52.949 54.000 0.155 0.000 0.906 320 D CB 0.625 41.496 40.800 0.118 0.000 1.187 320 D HN 0.208 nan 8.370 nan 0.000 0.435 321 P HA -0.198 nan 4.420 nan 0.000 0.216 321 P C 1.007 178.469 177.300 0.271 0.000 1.153 321 P CA 1.503 64.698 63.100 0.159 0.000 0.858 321 P CB 0.111 31.868 31.700 0.095 0.000 0.789 322 K N -1.211 119.311 120.400 0.204 0.000 2.097 322 K HA -0.048 4.272 4.320 0.000 0.000 0.205 322 K C 1.917 178.636 176.600 0.199 0.000 1.050 322 K CA 1.543 57.946 56.287 0.193 0.000 0.938 322 K CB -0.628 31.953 32.500 0.134 0.000 0.718 322 K HN 0.164 nan 8.250 nan 0.000 0.442 323 T N 0.473 115.142 114.554 0.192 0.000 2.904 323 T HA -0.143 4.207 4.350 0.000 0.000 0.267 323 T C 1.184 176.007 174.700 0.205 0.000 1.059 323 T CA 0.601 62.797 62.100 0.160 0.000 1.137 323 T CB -0.133 68.810 68.868 0.126 0.000 0.879 323 T HN 0.427 nan 8.240 nan 0.000 0.467 324 W N 2.275 123.640 121.300 0.109 0.000 2.355 324 W HA -0.090 4.570 4.660 0.000 0.000 0.309 324 W C 2.467 179.104 176.519 0.196 0.000 1.206 324 W CA 1.297 58.728 57.345 0.143 0.000 1.284 324 W CB -0.636 28.912 29.460 0.148 0.000 1.145 324 W HN 0.292 nan 8.180 nan 0.000 0.502 325 A N 0.942 124.057 122.820 0.491 0.000 1.933 325 A HA -0.088 4.232 4.320 0.000 0.000 0.218 325 A C 2.199 179.904 177.584 0.203 0.000 1.175 325 A CA 2.682 54.945 52.037 0.376 0.000 0.628 325 A CB -1.254 17.940 19.000 0.323 0.000 0.814 325 A HN 0.305 nan 8.150 nan 0.000 0.444 326 A N -0.822 122.088 122.820 0.150 0.000 1.908 326 A HA -0.213 4.107 4.320 0.000 0.000 0.218 326 A C 2.094 179.707 177.584 0.050 0.000 1.181 326 A CA 1.747 53.834 52.037 0.085 0.000 0.627 326 A CB -0.486 18.555 19.000 0.069 0.000 0.818 326 A HN 0.514 nan 8.150 nan 0.000 0.445 327 Q N -0.539 119.266 119.800 0.009 0.000 2.124 327 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 327 Q C 2.114 178.130 176.000 0.026 0.000 0.977 327 Q CA 1.983 57.761 55.803 -0.041 0.000 0.850 327 Q CB -1.220 27.405 28.738 -0.188 0.000 0.901 327 Q HN 0.647 nan 8.270 nan 0.000 0.429 328 T N 1.042 115.651 114.554 0.092 0.000 2.821 328 T HA -0.052 4.298 4.350 0.000 0.000 0.267 328 T C 1.808 176.571 174.700 0.105 0.000 1.046 328 T CA 0.713 62.940 62.100 0.212 0.000 1.139 328 T CB -0.034 69.059 68.868 0.375 0.000 0.871 328 T HN 0.258 nan 8.240 nan 0.000 0.454 329 R N 0.701 121.243 120.500 0.070 0.000 2.152 329 R HA 0.038 4.378 4.340 0.000 0.000 0.232 329 R C 2.440 178.745 176.300 0.009 0.000 1.117 329 R CA 0.745 56.857 56.100 0.019 0.000 0.981 329 R CB -0.047 30.269 30.300 0.027 0.000 0.870 329 R HN 0.210 nan 8.270 nan 0.000 0.451 330 R N 0.131 120.647 120.500 0.026 0.000 2.189 330 R HA 0.022 4.362 4.340 0.000 0.000 0.218 330 R C 1.885 178.201 176.300 0.026 0.000 1.074 330 R CA 0.710 56.822 56.100 0.019 0.000 0.991 330 R CB 0.029 30.340 30.300 0.020 0.000 0.883 330 R HN 0.163 nan 8.270 nan 0.000 0.457 331 R N 0.506 121.036 120.500 0.050 0.000 2.105 331 R HA 0.140 4.480 4.340 0.000 0.000 0.214 331 R C 2.051 178.343 176.300 -0.012 0.000 1.091 331 R CA 0.836 56.976 56.100 0.067 0.000 1.007 331 R CB -0.034 30.384 30.300 0.197 0.000 0.912 331 R HN 0.311 nan 8.270 nan 0.000 0.450 332 I N -3.756 116.765 120.570 -0.081 0.000 4.050 332 I HA 0.472 4.642 4.170 0.000 0.000 0.327 332 I C 0.488 176.515 176.117 -0.150 0.000 1.473 332 I CA 0.104 61.301 61.300 -0.172 0.000 1.124 332 I CB 0.835 38.600 38.000 -0.392 0.000 1.129 332 I HN -0.026 nan 8.210 nan 0.000 0.428 333 A N 0.245 123.010 122.820 -0.092 0.000 2.861 333 A HA -0.222 4.098 4.320 0.000 0.000 0.261 333 A C 0.652 178.189 177.584 -0.079 0.000 1.351 333 A CA 1.707 53.702 52.037 -0.070 0.000 0.904 333 A CB -2.288 16.674 19.000 -0.064 0.000 1.076 333 A HN 0.803 nan 8.150 nan 0.000 0.729 334 T N -1.889 112.599 114.554 -0.110 0.000 2.654 334 T HA 0.497 4.847 4.350 0.000 0.000 0.303 334 T C -2.135 172.486 174.700 -0.132 0.000 1.656 334 T CA 0.136 62.175 62.100 -0.102 0.000 0.971 334 T CB 0.939 69.739 68.868 -0.114 0.000 1.811 334 T HN 0.285 nan 8.240 nan 0.000 0.483 335 D N 0.560 120.902 120.400 -0.096 0.000 2.217 335 D HA 0.515 5.155 4.640 0.000 0.000 0.248 335 D C -0.289 175.923 176.300 -0.145 0.000 1.008 335 D CA -0.132 53.832 54.000 -0.061 0.000 0.914 335 D CB 0.827 41.645 40.800 0.030 0.000 1.182 335 D HN 0.338 nan 8.370 nan 0.000 0.451 336 F N 0.580 120.473 119.950 -0.096 0.000 2.399 336 F HA 0.217 4.744 4.527 0.000 0.000 0.313 336 F C -1.337 174.368 175.800 -0.158 0.000 1.202 336 F CA -1.253 56.614 58.000 -0.222 0.000 1.192 336 F CB 0.054 38.816 39.000 -0.397 0.000 1.256 336 F HN 0.062 nan 8.300 nan 0.000 0.558 337 P HA -0.009 nan 4.420 nan 0.000 0.270 337 P C -1.156 176.180 177.300 0.061 0.000 1.227 337 P CA -0.259 62.911 63.100 0.118 0.000 0.788 337 P CB 0.334 32.203 31.700 0.282 0.000 0.926 338 K N 1.174 121.616 120.400 0.070 0.000 2.530 338 K HA 0.106 4.426 4.320 0.000 0.000 0.280 338 K C 1.298 177.959 176.600 0.101 0.000 1.004 338 K CA 1.288 57.616 56.287 0.069 0.000 1.071 338 K CB -0.765 31.793 32.500 0.097 0.000 0.876 338 K HN 0.861 nan 8.250 nan 0.000 0.487 339 G N 1.187 109.993 108.800 0.010 0.000 2.179 339 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 339 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 339 G C 0.033 174.848 174.900 -0.142 0.000 0.977 339 G CA 0.075 45.225 45.100 0.082 0.000 0.641 339 G HN 0.431 nan 8.290 nan 0.000 0.533 340 V N 1.052 120.735 119.914 -0.384 0.000 2.370 340 V HA 0.645 4.765 4.120 0.000 0.000 0.279 340 V C -0.268 175.442 176.094 -0.640 0.000 1.029 340 V CA -0.767 61.305 62.300 -0.380 0.000 0.870 340 V CB 0.806 32.405 31.823 -0.374 0.000 0.984 340 V HN 0.255 nan 8.190 nan 0.000 0.451 341 Y N 4.187 124.526 120.300 0.064 0.000 2.393 341 Y HA 0.618 5.168 4.550 0.000 0.000 0.341 341 Y C -0.501 175.572 175.900 0.289 0.000 0.988 341 Y CA -0.779 57.458 58.100 0.228 0.000 1.078 341 Y CB 1.830 40.346 38.460 0.095 0.000 1.203 341 Y HN 0.633 nan 8.280 nan 0.000 0.453 342 Y N 2.244 122.842 120.300 0.496 0.000 2.468 342 Y HA 0.676 5.226 4.550 0.000 0.000 0.342 342 Y C -1.198 175.019 175.900 0.529 0.000 1.021 342 Y CA -1.837 56.457 58.100 0.323 0.000 1.079 342 Y CB 1.734 40.296 38.460 0.171 0.000 1.226 342 Y HN 0.800 nan 8.280 nan 0.000 0.460 343 C N 6.595 125.668 119.300 -0.379 0.000 2.505 343 C HA 0.362 4.822 4.460 0.000 0.000 0.342 343 C C -1.315 173.303 174.990 -0.620 0.000 1.121 343 C CA -0.715 58.137 59.018 -0.277 0.000 1.306 343 C CB -0.055 27.906 27.740 0.369 0.000 1.897 343 C HN 0.888 nan 8.230 nan 0.000 0.446 344 D N 3.903 124.001 120.400 -0.503 0.000 2.280 344 D HA 0.301 4.941 4.640 0.000 0.000 0.243 344 D C 0.103 176.373 176.300 -0.050 0.000 1.129 344 D CA 0.320 54.193 54.000 -0.212 0.000 0.848 344 D CB 0.764 41.568 40.800 0.007 0.000 1.107 344 D HN 0.712 nan 8.370 nan 0.000 0.471 345 N N 3.415 122.129 118.700 0.024 0.000 2.377 345 N HA 0.093 4.833 4.740 0.000 0.000 0.259 345 N C 1.103 176.651 175.510 0.063 0.000 1.332 345 N CA -0.163 52.917 53.050 0.050 0.000 0.877 345 N CB 0.701 39.232 38.487 0.074 0.000 1.299 345 N HN 0.357 nan 8.380 nan 0.000 0.501 346 R N 0.536 121.079 120.500 0.072 0.000 2.083 346 R HA -0.067 4.273 4.340 0.000 0.000 0.237 346 R C 0.726 177.045 176.300 0.031 0.000 1.137 346 R CA 1.290 57.425 56.100 0.059 0.000 0.951 346 R CB 0.060 30.437 30.300 0.127 0.000 0.851 346 R HN 0.070 nan 8.270 nan 0.000 0.434 347 D N 0.230 120.657 120.400 0.045 0.000 2.224 347 D HA -0.029 4.611 4.640 0.000 0.000 0.205 347 D C 0.135 176.460 176.300 0.040 0.000 0.965 347 D CA 1.250 55.273 54.000 0.038 0.000 0.852 347 D CB 0.243 41.066 40.800 0.039 0.000 0.947 347 D HN 0.103 nan 8.370 nan 0.000 0.494 348 K N 0.642 121.074 120.400 0.054 0.000 2.827 348 K HA 0.279 4.599 4.320 0.000 0.000 0.186 348 K C -2.746 173.919 176.600 0.109 0.000 1.093 348 K CA -1.449 54.888 56.287 0.083 0.000 0.993 348 K CB 2.392 34.946 32.500 0.091 0.000 1.199 348 K HN -0.109 nan 8.250 nan 0.000 0.598 349 P HA -0.058 nan 4.420 nan 0.000 0.265 349 P C -0.074 177.355 177.300 0.215 0.000 1.187 349 P CA -0.120 63.054 63.100 0.123 0.000 0.766 349 P CB 0.451 32.193 31.700 0.071 0.000 0.820 350 I N 3.728 124.419 120.570 0.201 0.000 2.598 350 I HA -0.020 4.150 4.170 0.000 0.000 0.284 350 I C -0.002 176.343 176.117 0.379 0.000 1.140 350 I CA 0.365 61.782 61.300 0.194 0.000 1.420 350 I CB -1.071 36.735 38.000 -0.324 0.000 1.387 350 I HN 0.417 nan 8.210 nan 0.000 0.553 351 Y N 6.527 126.935 120.300 0.180 0.000 2.359 351 Y HA 0.216 4.766 4.550 0.000 0.000 0.336 351 Y C 0.319 176.152 175.900 -0.112 0.000 1.098 351 Y CA -1.332 56.783 58.100 0.025 0.000 1.272 351 Y CB 0.872 39.289 38.460 -0.071 0.000 1.112 351 Y HN 0.709 nan 8.280 nan 0.000 0.481 352 T N 2.338 116.802 114.554 -0.150 0.000 2.903 352 T HA 0.375 4.725 4.350 0.000 0.000 0.314 352 T C 0.852 175.222 174.700 -0.551 0.000 1.078 352 T CA 0.605 62.584 62.100 -0.202 0.000 1.114 352 T CB 0.827 69.651 68.868 -0.073 0.000 0.987 352 T HN 0.945 nan 8.240 nan 0.000 0.548 353 L N -1.111 119.876 121.223 -0.393 0.000 3.294 353 L HA -0.181 4.159 4.340 0.000 0.000 0.437 353 L C 1.617 178.253 176.870 -0.390 0.000 0.749 353 L CA 1.228 55.834 54.840 -0.391 0.000 2.510 353 L CB -1.497 40.254 42.059 -0.513 0.000 1.159 353 L HN 0.835 nan 8.230 nan 0.000 0.602 354 Q N 0.367 119.855 119.800 -0.519 0.000 2.391 354 Q HA 0.070 4.410 4.340 0.000 0.000 0.243 354 Q C -0.191 175.564 176.000 -0.407 0.000 0.874 354 Q CA 0.853 56.357 55.803 -0.498 0.000 0.950 354 Q CB 0.902 29.227 28.738 -0.689 0.000 1.103 354 Q HN 0.636 nan 8.270 nan 0.000 0.544 355 Y N -2.323 117.948 120.300 -0.048 0.000 2.988 355 Y HA 0.546 5.096 4.550 0.000 0.000 0.241 355 Y C -0.047 175.829 175.900 -0.040 0.000 0.904 355 Y CA -0.928 57.153 58.100 -0.031 0.000 1.146 355 Y CB -0.422 38.032 38.460 -0.011 0.000 1.178 355 Y HN 0.157 nan 8.280 nan 0.000 0.584 356 G N 1.763 110.636 108.800 0.122 0.000 2.907 356 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 356 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 356 G C -0.337 174.620 174.900 0.094 0.000 1.448 356 G CA -0.255 44.888 45.100 0.073 0.000 0.911 356 G HN 0.651 nan 8.290 nan 0.000 0.553 357 N N -0.861 117.868 118.700 0.047 0.000 2.454 357 N HA 0.329 5.069 4.740 0.000 0.000 0.254 357 N C 0.243 175.798 175.510 0.075 0.000 1.228 357 N CA 0.263 53.343 53.050 0.050 0.000 0.900 357 N CB 1.398 39.896 38.487 0.018 0.000 1.089 357 N HN 0.584 nan 8.380 nan 0.000 0.449 358 V N -0.241 119.743 119.914 0.117 0.000 2.864 358 V HA 0.826 4.946 4.120 0.000 0.000 0.314 358 V C 0.599 176.856 176.094 0.271 0.000 1.073 358 V CA -0.870 61.510 62.300 0.134 0.000 0.956 358 V CB 2.119 33.981 31.823 0.064 0.000 1.023 358 V HN 0.811 nan 8.190 nan 0.000 0.435 359 G N 0.814 109.759 108.800 0.242 0.000 2.612 359 G HA2 0.651 4.611 3.960 0.000 0.000 0.298 359 G HA3 0.651 4.611 3.960 0.000 0.000 0.298 359 G C -1.954 173.098 174.900 0.254 0.000 1.336 359 G CA -0.587 44.630 45.100 0.195 0.000 0.953 359 G HN 0.479 nan 8.290 nan 0.000 0.482 360 F N 1.932 121.882 119.950 -0.001 0.000 2.408 360 F HA 0.655 5.182 4.527 0.000 0.000 0.344 360 F C -0.242 175.542 175.800 -0.026 0.000 1.112 360 F CA -0.472 57.559 58.000 0.052 0.000 1.096 360 F CB 1.676 40.654 39.000 -0.037 0.000 1.129 360 F HN 0.282 nan 8.300 nan 0.000 0.486 361 V N 6.448 126.070 119.914 -0.488 0.000 2.555 361 V HA 0.599 4.719 4.120 0.000 0.000 0.302 361 V C -0.871 174.999 176.094 -0.373 0.000 1.038 361 V CA -0.866 61.267 62.300 -0.278 0.000 0.887 361 V CB 1.681 33.422 31.823 -0.136 0.000 0.991 361 V HN 0.574 nan 8.190 nan 0.000 0.434 362 V N 3.740 123.538 119.914 -0.193 0.000 2.525 362 V HA 0.467 4.587 4.120 0.000 0.000 0.299 362 V C -0.413 175.480 176.094 -0.335 0.000 1.034 362 V CA -0.654 61.460 62.300 -0.310 0.000 0.863 362 V CB 2.019 33.663 31.823 -0.298 0.000 0.999 362 V HN 0.886 nan 8.190 nan 0.000 0.423 363 N N 6.717 125.080 118.700 -0.563 0.000 2.558 363 N HA 0.377 5.117 4.740 0.000 0.000 0.242 363 N C -2.778 172.442 175.510 -0.483 0.000 0.979 363 N CA -1.643 51.046 53.050 -0.601 0.000 0.931 363 N CB 2.540 40.328 38.487 -1.165 0.000 1.122 363 N HN 0.343 nan 8.380 nan 0.000 0.508 364 P HA 0.149 nan 4.420 nan 0.000 0.279 364 P C 0.162 177.390 177.300 -0.120 0.000 1.239 364 P CA -0.181 62.789 63.100 -0.215 0.000 0.789 364 P CB 1.999 33.568 31.700 -0.218 0.000 0.933 365 K N 1.644 122.013 120.400 -0.051 0.000 2.211 365 K HA 0.084 4.404 4.320 0.000 0.000 0.201 365 K C -0.115 176.480 176.600 -0.010 0.000 1.052 365 K CA 0.896 57.163 56.287 -0.034 0.000 0.973 365 K CB 0.332 32.820 32.500 -0.019 0.000 0.766 365 K HN 0.428 nan 8.250 nan 0.000 0.466 366 T N 0.586 115.155 114.554 0.024 0.000 2.916 366 T HA 0.409 4.759 4.350 0.000 0.000 0.298 366 T C -1.537 173.191 174.700 0.046 0.000 1.031 366 T CA -0.706 61.400 62.100 0.009 0.000 0.993 366 T CB 2.343 71.198 68.868 -0.021 0.000 1.045 366 T HN -0.191 nan 8.240 nan 0.000 0.454 367 V N 4.125 124.046 119.914 0.012 0.000 2.419 367 V HA 0.412 4.532 4.120 0.000 0.000 0.287 367 V C -0.351 175.722 176.094 -0.035 0.000 1.017 367 V CA -1.112 61.202 62.300 0.024 0.000 0.844 367 V CB 1.502 33.332 31.823 0.011 0.000 1.011 367 V HN 0.773 nan 8.190 nan 0.000 0.429 368 N N 2.341 120.993 118.700 -0.080 0.000 2.379 368 N HA 0.231 4.971 4.740 0.000 0.000 0.260 368 N C 0.027 175.494 175.510 -0.072 0.000 1.254 368 N CA -0.491 52.505 53.050 -0.091 0.000 0.958 368 N CB 0.749 39.152 38.487 -0.139 0.000 1.208 368 N HN 0.779 nan 8.380 nan 0.000 0.532 369 Q N 0.575 120.338 119.800 -0.063 0.000 2.337 369 Q HA -0.015 4.325 4.340 0.000 0.000 0.270 369 Q C -0.504 175.464 176.000 -0.054 0.000 1.002 369 Q CA 0.121 55.896 55.803 -0.047 0.000 0.888 369 Q CB 0.162 28.878 28.738 -0.037 0.000 1.222 369 Q HN 0.436 nan 8.270 nan 0.000 0.400 370 N N 0.343 119.019 118.700 -0.040 0.000 2.776 370 N HA -0.184 4.556 4.740 0.000 0.000 0.249 370 N C -1.245 174.235 175.510 -0.050 0.000 1.111 370 N CA 0.954 53.983 53.050 -0.036 0.000 0.711 370 N CB -1.660 36.807 38.487 -0.032 0.000 1.065 370 N HN 0.638 nan 8.380 nan 0.000 0.556 371 A N 0.812 123.601 122.820 -0.051 0.000 2.371 371 A HA 0.668 4.988 4.320 0.000 0.000 0.257 371 A C 0.872 178.445 177.584 -0.019 0.000 1.089 371 A CA 0.187 52.208 52.037 -0.027 0.000 0.794 371 A CB 0.625 19.648 19.000 0.038 0.000 1.029 371 A HN 0.463 nan 8.150 nan 0.000 0.488 372 R N 0.783 121.300 120.500 0.028 0.000 2.690 372 R HA 0.604 4.944 4.340 0.000 0.000 0.269 372 R C -2.132 174.196 176.300 0.047 0.000 1.037 372 R CA -0.927 55.166 56.100 -0.012 0.000 0.877 372 R CB 0.867 31.184 30.300 0.028 0.000 1.255 372 R HN 0.454 nan 8.270 nan 0.000 0.467 373 L N 2.628 123.859 121.223 0.013 0.000 2.287 373 L HA 0.477 4.817 4.340 0.000 0.000 0.287 373 L C -0.644 176.295 176.870 0.116 0.000 1.022 373 L CA -1.030 53.850 54.840 0.066 0.000 0.814 373 L CB 1.653 43.749 42.059 0.062 0.000 1.217 373 L HN 0.444 nan 8.230 nan 0.000 0.420 374 L N 4.836 126.145 121.223 0.144 0.000 2.257 374 L HA 0.420 4.760 4.340 0.000 0.000 0.290 374 L C -0.197 176.744 176.870 0.118 0.000 1.044 374 L CA -0.315 54.644 54.840 0.198 0.000 0.810 374 L CB 1.105 43.359 42.059 0.326 0.000 1.193 374 L HN 0.487 nan 8.230 nan 0.000 0.425 375 M N 2.854 122.444 119.600 -0.016 0.000 2.209 375 M HA 0.456 4.936 4.480 0.000 0.000 0.355 375 M C 0.334 176.342 176.300 -0.487 0.000 1.171 375 M CA -0.338 54.773 55.300 -0.316 0.000 1.069 375 M CB 1.349 33.711 32.600 -0.398 0.000 1.622 375 M HN 0.558 nan 8.290 nan 0.000 0.459 376 G N 3.514 111.900 108.800 -0.690 0.000 2.544 376 G HA2 0.680 4.640 3.960 0.000 0.000 0.313 376 G HA3 0.680 4.640 3.960 0.000 0.000 0.313 376 G C -1.783 172.741 174.900 -0.627 0.000 1.316 376 G CA -0.251 44.243 45.100 -1.010 0.000 0.944 376 G HN 0.597 nan 8.290 nan 0.000 0.489 377 Y N 0.228 120.581 120.300 0.089 0.000 2.485 377 Y HA 0.579 5.129 4.550 0.000 0.000 0.345 377 Y C 0.295 176.451 175.900 0.428 0.000 0.998 377 Y CA -0.933 57.404 58.100 0.396 0.000 1.059 377 Y CB 2.812 41.630 38.460 0.598 0.000 1.234 377 Y HN 0.488 nan 8.280 nan 0.000 0.461 378 E N 2.740 123.275 120.200 0.557 0.000 2.191 378 E HA 0.425 4.775 4.350 0.000 0.000 0.263 378 E C -1.873 174.889 176.600 0.270 0.000 0.881 378 E CA -0.673 55.893 56.400 0.276 0.000 0.757 378 E CB 1.266 31.154 29.700 0.314 0.000 1.147 378 E HN 0.584 nan 8.360 nan 0.000 0.414 379 Y N 1.733 122.036 120.300 0.006 0.000 2.670 379 Y HA 0.570 5.120 4.550 0.000 0.000 0.334 379 Y C -1.885 173.971 175.900 -0.074 0.000 1.185 379 Y CA -1.465 56.541 58.100 -0.156 0.000 1.053 379 Y CB 1.016 39.232 38.460 -0.407 0.000 1.298 379 Y HN 0.286 nan 8.280 nan 0.000 0.459 380 F N 0.808 120.859 119.950 0.168 0.000 2.480 380 F HA 0.708 5.235 4.527 0.000 0.000 0.329 380 F C 0.222 176.085 175.800 0.104 0.000 1.091 380 F CA -0.911 57.134 58.000 0.075 0.000 0.972 380 F CB 2.519 41.510 39.000 -0.016 0.000 1.150 380 F HN 0.740 nan 8.300 nan 0.000 0.467 381 T N 1.046 115.752 114.554 0.253 0.000 2.853 381 T HA 0.292 4.642 4.350 0.000 0.000 0.311 381 T C -1.041 173.709 174.700 0.083 0.000 1.307 381 T CA -0.515 61.686 62.100 0.167 0.000 1.019 381 T CB 1.557 70.507 68.868 0.136 0.000 1.264 381 T HN 0.484 nan 8.240 nan 0.000 0.497 382 S N 2.129 117.875 115.700 0.077 0.000 2.565 382 S HA 0.384 4.854 4.470 0.000 0.000 0.276 382 S C 0.368 174.985 174.600 0.029 0.000 1.326 382 S CA -0.586 57.634 58.200 0.034 0.000 1.045 382 S CB 0.617 63.839 63.200 0.036 0.000 0.918 382 S HN 0.660 nan 8.310 nan 0.000 0.505 383 R N 0.892 121.395 120.500 0.005 0.000 2.726 383 R HA 0.417 4.757 4.340 0.000 0.000 0.272 383 R C 1.468 177.780 176.300 0.021 0.000 1.097 383 R CA 0.993 57.094 56.100 0.002 0.000 1.198 383 R CB -0.376 29.925 30.300 0.002 0.000 1.114 383 R HN 0.928 nan 8.270 nan 0.000 0.550 384 T N -2.203 112.366 114.554 0.025 0.000 12.481 384 T HA -0.343 4.007 4.350 0.000 0.000 0.418 384 T C 0.470 175.192 174.700 0.035 0.000 1.450 384 T CA 2.906 65.024 62.100 0.031 0.000 2.393 384 T CB -1.917 66.967 68.868 0.027 0.000 2.837 384 T HN 1.173 nan 8.240 nan 0.000 0.792 385 E N 0.000 120.223 120.200 0.039 0.000 2.725 385 E HA 0.000 4.350 4.350 0.000 0.000 0.291 385 E CA 0.000 nan 56.400 nan 0.000 0.976 385 E CB 0.000 nan 29.700 nan 0.000 0.812 385 E HN 0.000 nan 8.360 nan 0.000 0.440