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 2i5n_1_C DATA FIRST_RESID 1 DATA SEQUENCE CFEPPPATTT QTGFRGLSMG EVLHPATVKA KKERDAQYPP ALAAVKAEGP DATA SEQUENCE PVSQVYKNVK VLGNLTEAEF LRTMTAITEW VSPQEGCTYC HDENNLASEA DATA SEQUENCE KYPYVVARRM LEMTRAINTN WTQHVAQTGV TCYTCHRGTP LPPYVRYLEP DATA SEQUENCE TLPLNNRETP THVERVETRS GYVVRLAKYT AYSALNYDPF TMFLANDKRQ DATA SEQUENCE VRVVPQTALP LVGVSRGKER RPLSDAYATF ALMMSISDSL GTNCTFCHNA DATA SEQUENCE QTFESWGKKS TPQRAIAWWG IRMVRDLNMN YLAPLNASLP ASRLGRQGEA DATA SEQUENCE PQADCRTCHQ GVTKPLFGAS RLKDYPELGP IK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.620 174.990 -0.616 0.000 1.270 1 C CA 0.000 58.816 59.018 -0.336 0.000 1.963 1 C CB 0.000 27.592 27.740 -0.246 0.000 2.134 2 F N 1.092 121.005 119.950 -0.062 0.000 2.675 2 F HA 0.558 5.085 4.527 -0.000 0.000 0.324 2 F C -0.299 175.434 175.800 -0.112 0.000 1.106 2 F CA -0.618 57.335 58.000 -0.078 0.000 0.970 2 F CB 0.777 39.746 39.000 -0.052 0.000 1.385 2 F HN -0.153 nan 8.300 nan 0.000 0.489 3 E N 2.236 122.475 120.200 0.064 0.000 2.155 3 E HA 0.344 4.694 4.350 -0.000 0.000 0.264 3 E C -2.475 174.126 176.600 0.002 0.000 0.886 3 E CA -2.008 54.294 56.400 -0.164 0.000 0.752 3 E CB 1.433 30.831 29.700 -0.502 0.000 1.133 3 E HN 0.170 nan 8.360 nan 0.000 0.414 4 P HA 0.144 nan 4.420 nan 0.000 0.271 4 P C -2.445 174.958 177.300 0.171 0.000 1.216 4 P CA -1.129 62.049 63.100 0.130 0.000 0.776 4 P CB -0.042 31.734 31.700 0.126 0.000 0.881 5 P HA 0.246 nan 4.420 nan 0.000 0.274 5 P C -2.174 175.164 177.300 0.065 0.000 1.256 5 P CA -1.052 62.097 63.100 0.083 0.000 0.795 5 P CB -0.945 30.779 31.700 0.041 0.000 1.038 6 P HA 0.359 nan 4.420 nan 0.000 0.276 6 P C -1.041 176.298 177.300 0.065 0.000 1.244 6 P CA -0.457 62.669 63.100 0.042 0.000 0.801 6 P CB 0.656 32.368 31.700 0.020 0.000 1.006 7 A N 1.284 124.144 122.820 0.067 0.000 2.306 7 A HA 0.528 4.848 4.320 -0.000 0.000 0.314 7 A C 0.179 177.793 177.584 0.050 0.000 1.164 7 A CA -0.397 51.688 52.037 0.079 0.000 0.822 7 A CB 0.083 19.129 19.000 0.076 0.000 1.130 7 A HN 0.507 nan 8.150 nan 0.000 0.496 8 T N 2.409 116.992 114.554 0.049 0.000 2.780 8 T HA 0.528 4.878 4.350 -0.000 0.000 0.294 8 T C 0.376 175.103 174.700 0.045 0.000 0.949 8 T CA 0.280 62.404 62.100 0.039 0.000 1.074 8 T CB 0.467 69.358 68.868 0.037 0.000 0.910 8 T HN 0.889 nan 8.240 nan 0.000 0.501 9 T N -0.060 114.518 114.554 0.040 0.000 2.876 9 T HA 0.771 5.121 4.350 -0.000 0.000 0.289 9 T C -0.040 174.686 174.700 0.044 0.000 1.014 9 T CA -0.957 61.169 62.100 0.042 0.000 0.986 9 T CB 1.800 70.688 68.868 0.033 0.000 1.021 9 T HN 0.593 nan 8.240 nan 0.000 0.458 10 T N -0.324 114.263 114.554 0.056 0.000 2.926 10 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 10 T C -0.780 173.950 174.700 0.050 0.000 1.054 10 T CA -0.907 61.228 62.100 0.058 0.000 1.015 10 T CB 2.026 70.946 68.868 0.088 0.000 1.167 10 T HN 0.868 nan 8.240 nan 0.000 0.526 11 Q N 0.365 120.188 119.800 0.039 0.000 2.331 11 Q HA 0.517 4.857 4.340 -0.000 0.000 0.267 11 Q C 0.088 176.104 176.000 0.027 0.000 1.006 11 Q CA -0.645 55.171 55.803 0.023 0.000 0.818 11 Q CB 1.473 30.209 28.738 -0.003 0.000 1.276 11 Q HN 0.995 nan 8.270 nan 0.000 0.450 12 T N -0.273 114.296 114.554 0.026 0.000 3.043 12 T HA 0.481 4.830 4.350 -0.000 0.000 0.272 12 T C 0.358 175.060 174.700 0.002 0.000 0.990 12 T CA 0.136 62.238 62.100 0.004 0.000 0.897 12 T CB 0.753 69.620 68.868 -0.001 0.000 1.111 12 T HN 0.516 nan 8.240 nan 0.000 0.529 13 G N 0.575 109.387 108.800 0.021 0.000 2.708 13 G HA2 0.556 4.516 3.960 -0.000 0.000 0.289 13 G HA3 0.556 4.516 3.960 -0.000 0.000 0.289 13 G C -1.441 173.509 174.900 0.083 0.000 1.416 13 G CA -1.109 44.021 45.100 0.050 0.000 0.829 13 G HN 0.175 nan 8.290 nan 0.000 0.480 14 F N 2.131 122.068 119.950 -0.021 0.000 2.629 14 F HA 0.222 4.749 4.527 -0.000 0.000 0.369 14 F C 1.826 177.618 175.800 -0.014 0.000 1.125 14 F CA -0.466 57.524 58.000 -0.017 0.000 1.330 14 F CB 0.596 39.584 39.000 -0.020 0.000 1.071 14 F HN 0.566 nan 8.300 nan 0.000 0.595 15 R N 3.956 123.997 120.500 -0.765 0.000 2.583 15 R HA 0.313 4.653 4.340 -0.000 0.000 0.274 15 R C 0.784 176.886 176.300 -0.330 0.000 0.998 15 R CA 0.503 56.293 56.100 -0.518 0.000 1.081 15 R CB -0.515 29.440 30.300 -0.575 0.000 0.940 15 R HN 1.201 nan 8.270 nan 0.000 0.413 16 G N 2.083 110.798 108.800 -0.143 0.000 2.175 16 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 16 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 16 G C 0.394 175.293 174.900 -0.002 0.000 0.982 16 G CA 0.190 45.259 45.100 -0.052 0.000 0.641 16 G HN 0.559 nan 8.290 nan 0.000 0.527 17 L N 0.401 121.628 121.223 0.006 0.000 2.640 17 L HA 0.422 4.762 4.340 -0.000 0.000 0.230 17 L C 1.727 178.599 176.870 0.004 0.000 1.123 17 L CA 0.582 55.434 54.840 0.021 0.000 0.900 17 L CB 0.383 42.472 42.059 0.049 0.000 1.146 17 L HN 0.414 nan 8.230 nan 0.000 0.484 18 S N 1.143 116.842 115.700 -0.002 0.000 3.631 18 S HA -0.198 4.272 4.470 -0.000 0.000 0.366 18 S C 0.197 174.806 174.600 0.016 0.000 0.993 18 S CA 0.622 58.825 58.200 0.004 0.000 1.167 18 S CB -0.840 62.362 63.200 0.005 0.000 0.909 18 S HN 0.366 nan 8.310 nan 0.000 0.478 19 M N 1.076 120.687 119.600 0.018 0.000 2.205 19 M HA 0.621 5.101 4.480 -0.000 0.000 0.344 19 M C 0.596 176.923 176.300 0.045 0.000 1.085 19 M CA 0.298 55.618 55.300 0.033 0.000 1.001 19 M CB 1.908 34.523 32.600 0.026 0.000 1.626 19 M HN 0.520 nan 8.290 nan 0.000 0.442 20 G N 2.192 111.036 108.800 0.073 0.000 2.337 20 G HA2 0.129 4.089 3.960 -0.000 0.000 0.298 20 G HA3 0.129 4.089 3.960 -0.000 0.000 0.298 20 G C -1.844 173.126 174.900 0.117 0.000 1.335 20 G CA -1.014 44.143 45.100 0.096 0.000 0.875 20 G HN 0.607 nan 8.290 nan 0.000 0.579 21 E N -1.138 119.139 120.200 0.129 0.000 2.349 21 E HA 0.509 4.859 4.350 -0.000 0.000 0.265 21 E C -0.630 176.008 176.600 0.064 0.000 1.064 21 E CA -0.532 55.925 56.400 0.097 0.000 0.886 21 E CB 2.239 31.992 29.700 0.089 0.000 1.036 21 E HN 0.283 nan 8.360 nan 0.000 0.413 22 V N 4.133 124.075 119.914 0.048 0.000 2.447 22 V HA 0.343 4.463 4.120 -0.000 0.000 0.292 22 V C -0.565 175.558 176.094 0.048 0.000 1.021 22 V CA -0.556 61.772 62.300 0.047 0.000 0.850 22 V CB 0.733 32.582 31.823 0.044 0.000 1.005 22 V HN 0.472 nan 8.190 nan 0.000 0.426 23 L N 3.402 124.662 121.223 0.063 0.000 2.370 23 L HA 0.605 4.945 4.340 -0.000 0.000 0.266 23 L C -0.824 176.121 176.870 0.125 0.000 1.002 23 L CA -0.935 53.952 54.840 0.079 0.000 0.818 23 L CB 2.454 44.552 42.059 0.064 0.000 1.325 23 L HN 0.622 nan 8.230 nan 0.000 0.418 24 H N 3.345 122.429 119.070 0.024 0.000 2.640 24 H HA 0.296 4.852 4.556 -0.000 0.000 0.297 24 H C -2.097 173.248 175.328 0.029 0.000 1.073 24 H CA -1.939 54.124 56.048 0.025 0.000 1.305 24 H CB 1.515 31.289 29.762 0.021 0.000 1.404 24 H HN 0.220 nan 8.280 nan 0.000 0.459 25 P HA -0.241 nan 4.420 nan 0.000 0.216 25 P C 1.084 178.253 177.300 -0.218 0.000 1.154 25 P CA 2.285 65.272 63.100 -0.188 0.000 0.865 25 P CB 0.146 31.743 31.700 -0.171 0.000 0.789 26 A N -1.256 121.323 122.820 -0.402 0.000 1.933 26 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 26 A C 2.211 179.771 177.584 -0.039 0.000 1.175 26 A CA 2.334 54.256 52.037 -0.192 0.000 0.628 26 A CB -1.768 17.131 19.000 -0.168 0.000 0.814 26 A HN 0.184 nan 8.150 nan 0.000 0.444 27 T N -0.470 114.103 114.554 0.033 0.000 2.812 27 T HA -0.078 4.272 4.350 -0.000 0.000 0.264 27 T C 1.895 176.648 174.700 0.089 0.000 1.042 27 T CA 1.404 63.568 62.100 0.107 0.000 1.140 27 T CB -0.396 68.571 68.868 0.164 0.000 0.870 27 T HN 0.155 nan 8.240 nan 0.000 0.445 28 V N 1.820 121.780 119.914 0.076 0.000 2.287 28 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 28 V C 2.527 178.643 176.094 0.036 0.000 1.053 28 V CA 1.811 64.180 62.300 0.116 0.000 1.027 28 V CB -0.572 31.305 31.823 0.091 0.000 0.646 28 V HN 0.447 nan 8.190 nan 0.000 0.447 29 K N 0.267 120.655 120.400 -0.020 0.000 2.032 29 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 29 K C 2.194 178.779 176.600 -0.024 0.000 1.048 29 K CA 1.715 57.971 56.287 -0.052 0.000 0.927 29 K CB -0.378 32.092 32.500 -0.050 0.000 0.712 29 K HN 0.421 nan 8.250 nan 0.000 0.441 30 A N 1.270 124.099 122.820 0.016 0.000 1.902 30 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 30 A C 1.929 179.554 177.584 0.068 0.000 1.181 30 A CA 1.744 53.805 52.037 0.040 0.000 0.623 30 A CB -0.344 18.688 19.000 0.054 0.000 0.818 30 A HN 0.333 nan 8.150 nan 0.000 0.443 31 K N -0.293 120.175 120.400 0.113 0.000 2.057 31 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 31 K C 2.083 178.807 176.600 0.207 0.000 1.050 31 K CA 1.415 57.827 56.287 0.208 0.000 0.935 31 K CB -0.135 32.560 32.500 0.324 0.000 0.715 31 K HN 0.390 nan 8.250 nan 0.000 0.439 32 K N 1.031 121.398 120.400 -0.055 0.000 2.057 32 K HA -0.168 4.151 4.320 -0.000 0.000 0.207 32 K C 1.976 178.517 176.600 -0.098 0.000 1.049 32 K CA 1.445 57.517 56.287 -0.359 0.000 0.931 32 K CB 0.009 32.163 32.500 -0.576 0.000 0.714 32 K HN 0.223 nan 8.250 nan 0.000 0.440 33 E N 0.311 120.489 120.200 -0.037 0.000 2.077 33 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 33 E C 2.176 178.810 176.600 0.056 0.000 0.989 33 E CA 0.784 57.188 56.400 0.006 0.000 0.800 33 E CB -0.023 29.683 29.700 0.009 0.000 0.746 33 E HN 0.207 nan 8.360 nan 0.000 0.452 34 R N 1.048 121.597 120.500 0.083 0.000 2.073 34 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 34 R C 1.360 177.752 176.300 0.153 0.000 1.134 34 R CA 1.919 58.087 56.100 0.113 0.000 0.952 34 R CB -0.034 30.336 30.300 0.116 0.000 0.850 34 R HN 0.057 nan 8.270 nan 0.000 0.433 35 D N 0.227 120.735 120.400 0.179 0.000 2.224 35 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 35 D C 1.497 177.936 176.300 0.231 0.000 0.965 35 D CA 1.197 55.336 54.000 0.233 0.000 0.852 35 D CB -0.086 40.908 40.800 0.323 0.000 0.947 35 D HN 0.382 nan 8.370 nan 0.000 0.494 36 A N 0.488 123.397 122.820 0.148 0.000 2.216 36 A HA -0.156 4.164 4.320 -0.000 0.000 0.214 36 A C 1.877 179.539 177.584 0.131 0.000 1.160 36 A CA 0.726 52.834 52.037 0.117 0.000 0.725 36 A CB -0.449 18.577 19.000 0.043 0.000 0.784 36 A HN 0.212 nan 8.150 nan 0.000 0.472 37 Q N -1.476 118.421 119.800 0.162 0.000 2.364 37 Q HA -0.093 4.247 4.340 -0.000 0.000 0.207 37 Q C -0.157 175.919 176.000 0.126 0.000 0.970 37 Q CA -0.037 55.858 55.803 0.154 0.000 0.888 37 Q CB -0.196 28.661 28.738 0.198 0.000 0.951 37 Q HN 0.662 nan 8.270 nan 0.000 0.469 38 Y N 2.969 123.226 120.300 -0.072 0.000 2.863 38 Y HA -0.056 4.494 4.550 0.000 0.000 0.359 38 Y C -2.039 173.710 175.900 -0.252 0.000 1.312 38 Y CA -2.329 55.509 58.100 -0.436 0.000 1.650 38 Y CB -0.245 38.119 38.460 -0.160 0.000 1.201 38 Y HN 0.059 nan 8.280 nan 0.000 0.531 39 P HA 0.037 nan 4.420 nan 0.000 0.267 39 P C -2.434 174.848 177.300 -0.029 0.000 1.200 39 P CA -0.709 62.400 63.100 0.015 0.000 0.772 39 P CB 0.024 31.756 31.700 0.053 0.000 0.855 40 P HA 0.069 nan 4.420 nan 0.000 0.272 40 P C -0.573 176.734 177.300 0.010 0.000 1.230 40 P CA -0.189 62.884 63.100 -0.045 0.000 0.788 40 P CB 0.382 32.064 31.700 -0.030 0.000 0.949 41 A N 2.710 125.538 122.820 0.013 0.000 2.531 41 A HA 0.134 4.454 4.320 -0.000 0.000 0.236 41 A C 0.600 178.195 177.584 0.018 0.000 1.062 41 A CA -0.123 51.954 52.037 0.066 0.000 0.760 41 A CB -0.788 18.175 19.000 -0.062 0.000 0.995 41 A HN 0.527 nan 8.150 nan 0.000 0.501 42 L N 1.499 122.754 121.223 0.054 0.000 2.467 42 L HA 0.325 4.665 4.340 -0.000 0.000 0.270 42 L C 1.268 178.104 176.870 -0.056 0.000 1.205 42 L CA -0.204 54.637 54.840 0.002 0.000 0.828 42 L CB 0.425 42.504 42.059 0.033 0.000 1.101 42 L HN 0.871 nan 8.230 nan 0.000 0.479 43 A N 2.301 125.095 122.820 -0.043 0.000 2.565 43 A HA 0.355 4.675 4.320 -0.000 0.000 0.237 43 A C 0.498 178.045 177.584 -0.062 0.000 1.053 43 A CA 0.087 52.095 52.037 -0.048 0.000 0.755 43 A CB -0.078 18.903 19.000 -0.031 0.000 0.980 43 A HN 0.813 nan 8.150 nan 0.000 0.506 44 A N 1.763 124.541 122.820 -0.070 0.000 2.483 44 A HA 0.483 4.803 4.320 -0.000 0.000 0.238 44 A C 0.449 178.008 177.584 -0.041 0.000 1.070 44 A CA 0.405 52.399 52.037 -0.072 0.000 0.770 44 A CB -0.219 18.741 19.000 -0.067 0.000 1.008 44 A HN 2.168 nan 8.150 nan 0.000 0.497 45 V N 0.001 119.897 119.914 -0.029 0.000 2.680 45 V HA 0.610 4.730 4.120 -0.000 0.000 0.309 45 V C -0.130 175.961 176.094 -0.005 0.000 1.052 45 V CA -1.156 61.139 62.300 -0.009 0.000 0.908 45 V CB 1.356 33.183 31.823 0.007 0.000 1.001 45 V HN 0.922 nan 8.190 nan 0.000 0.431 46 K N 3.015 123.414 120.400 -0.002 0.000 2.350 46 K HA 0.621 4.941 4.320 -0.000 0.000 0.279 46 K C 0.398 177.003 176.600 0.008 0.000 1.027 46 K CA 0.129 56.416 56.287 0.000 0.000 0.969 46 K CB 1.045 33.544 32.500 -0.002 0.000 0.954 46 K HN 1.169 nan 8.250 nan 0.000 0.474 47 A N 4.630 127.456 122.820 0.010 0.000 2.484 47 A HA 0.110 4.430 4.320 -0.000 0.000 0.268 47 A C -0.692 176.897 177.584 0.008 0.000 1.114 47 A CA 0.325 52.371 52.037 0.015 0.000 0.780 47 A CB 0.057 19.067 19.000 0.017 0.000 1.061 47 A HN 0.816 nan 8.150 nan 0.000 0.505 48 E N 1.298 121.502 120.200 0.006 0.000 2.308 48 E HA 0.571 4.921 4.350 -0.000 0.000 0.275 48 E C 0.130 176.724 176.600 -0.010 0.000 0.890 48 E CA -0.048 56.351 56.400 -0.002 0.000 0.754 48 E CB 2.136 31.835 29.700 -0.002 0.000 1.207 48 E HN 1.575 nan 8.360 nan 0.000 0.426 49 G N 2.747 111.537 108.800 -0.017 0.000 2.698 49 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.225 49 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.225 49 G C -2.630 172.249 174.900 -0.035 0.000 1.345 49 G CA -0.954 44.127 45.100 -0.030 0.000 0.871 49 G HN 0.446 nan 8.290 nan 0.000 0.540 50 P HA 0.424 nan 4.420 nan 0.000 0.276 50 P C -2.461 174.798 177.300 -0.068 0.000 1.244 50 P CA -1.162 61.904 63.100 -0.056 0.000 0.801 50 P CB 0.251 31.910 31.700 -0.069 0.000 1.006 51 P HA -0.050 nan 4.420 nan 0.000 0.269 51 P C 1.180 178.416 177.300 -0.107 0.000 1.209 51 P CA -0.032 63.038 63.100 -0.049 0.000 0.776 51 P CB 0.405 32.093 31.700 -0.020 0.000 0.876 52 V N 0.111 119.942 119.914 -0.139 0.000 3.078 52 V HA -0.175 3.945 4.120 -0.000 0.000 0.265 52 V C 2.109 178.107 176.094 -0.159 0.000 1.122 52 V CA 1.816 63.952 62.300 -0.273 0.000 1.141 52 V CB -2.055 29.540 31.823 -0.380 0.000 0.735 52 V HN 0.611 nan 8.190 nan 0.000 0.498 53 S N 0.448 116.105 115.700 -0.072 0.000 2.419 53 S HA -0.287 4.183 4.470 -0.000 0.000 0.235 53 S C 1.893 176.470 174.600 -0.039 0.000 1.019 53 S CA 1.776 59.959 58.200 -0.027 0.000 0.982 53 S CB -0.523 62.677 63.200 -0.000 0.000 0.789 53 S HN 0.758 nan 8.310 nan 0.000 0.490 54 Q N 0.182 119.941 119.800 -0.069 0.000 2.204 54 Q HA 0.162 4.502 4.340 -0.000 0.000 0.198 54 Q C 2.301 178.237 176.000 -0.107 0.000 0.946 54 Q CA 1.010 56.771 55.803 -0.070 0.000 0.859 54 Q CB -0.088 28.610 28.738 -0.066 0.000 0.946 54 Q HN 0.486 nan 8.270 nan 0.000 0.474 55 V N -0.193 119.599 119.914 -0.203 0.000 2.446 55 V HA -0.099 4.021 4.120 -0.000 0.000 0.244 55 V C 0.509 176.441 176.094 -0.270 0.000 1.039 55 V CA 1.189 63.301 62.300 -0.313 0.000 1.045 55 V CB -0.207 31.273 31.823 -0.572 0.000 0.681 55 V HN 0.164 nan 8.190 nan 0.000 0.459 56 Y N 0.297 120.527 120.300 -0.116 0.000 2.519 56 Y HA 0.414 4.964 4.550 -0.000 0.000 0.324 56 Y C 1.339 177.204 175.900 -0.060 0.000 1.214 56 Y CA -1.551 56.484 58.100 -0.108 0.000 1.260 56 Y CB 0.890 39.227 38.460 -0.205 0.000 1.311 56 Y HN -0.101 nan 8.280 nan 0.000 0.505 57 K N -0.090 120.408 120.400 0.162 0.000 2.276 57 K HA 0.051 4.371 4.320 -0.000 0.000 0.198 57 K C 0.155 176.805 176.600 0.084 0.000 1.052 57 K CA 0.675 57.016 56.287 0.089 0.000 0.984 57 K CB 0.387 32.927 32.500 0.067 0.000 0.836 57 K HN 0.305 nan 8.250 nan 0.000 0.490 58 N N 1.044 119.809 118.700 0.108 0.000 2.646 58 N HA 0.101 4.841 4.740 -0.000 0.000 0.303 58 N C -1.859 173.763 175.510 0.186 0.000 1.921 58 N CA -0.144 52.986 53.050 0.132 0.000 0.872 58 N CB 0.907 39.469 38.487 0.125 0.000 1.327 58 N HN -0.221 nan 8.380 nan 0.000 0.492 59 V N 1.889 121.888 119.914 0.142 0.000 2.347 59 V HA 0.349 4.469 4.120 -0.000 0.000 0.280 59 V C 0.902 177.076 176.094 0.134 0.000 1.021 59 V CA -0.324 62.068 62.300 0.154 0.000 0.847 59 V CB 1.586 33.454 31.823 0.075 0.000 0.990 59 V HN 0.273 nan 8.190 nan 0.000 0.444 60 K N 2.787 123.275 120.400 0.146 0.000 2.399 60 K HA 0.205 4.525 4.320 -0.000 0.000 0.196 60 K C 1.079 177.748 176.600 0.116 0.000 1.103 60 K CA 0.305 56.663 56.287 0.118 0.000 0.986 60 K CB 1.099 33.669 32.500 0.116 0.000 0.952 60 K HN 0.530 nan 8.250 nan 0.000 0.541 61 V N 0.729 120.723 119.914 0.134 0.000 2.806 61 V HA 0.056 4.176 4.120 -0.000 0.000 0.239 61 V C 1.286 177.469 176.094 0.149 0.000 1.113 61 V CA 0.587 62.963 62.300 0.127 0.000 1.137 61 V CB 0.217 32.109 31.823 0.115 0.000 0.865 61 V HN 0.133 nan 8.190 nan 0.000 0.482 62 L N 1.225 122.575 121.223 0.210 0.000 2.783 62 L HA 0.325 4.665 4.340 -0.000 0.000 0.236 62 L C 2.068 179.084 176.870 0.243 0.000 1.225 62 L CA 0.438 55.436 54.840 0.264 0.000 1.026 62 L CB -0.357 41.943 42.059 0.401 0.000 1.314 62 L HN 0.384 nan 8.230 nan 0.000 0.489 63 G N 0.157 109.046 108.800 0.149 0.000 2.470 63 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 63 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 63 G C 1.243 176.182 174.900 0.065 0.000 1.121 63 G CA 0.337 45.487 45.100 0.083 0.000 0.766 63 G HN 0.370 nan 8.290 nan 0.000 0.553 64 N N 0.007 118.758 118.700 0.085 0.000 2.494 64 N HA 0.097 4.837 4.740 -0.000 0.000 0.182 64 N C 0.790 176.346 175.510 0.077 0.000 1.076 64 N CA 0.014 53.104 53.050 0.066 0.000 0.908 64 N CB 0.062 38.589 38.487 0.066 0.000 0.967 64 N HN 0.279 nan 8.380 nan 0.000 0.449 65 L N 0.968 122.265 121.223 0.123 0.000 2.417 65 L HA 0.147 4.487 4.340 -0.000 0.000 0.268 65 L C 1.144 178.074 176.870 0.099 0.000 1.158 65 L CA -0.442 54.485 54.840 0.145 0.000 0.819 65 L CB 0.558 42.772 42.059 0.259 0.000 1.112 65 L HN 0.128 nan 8.230 nan 0.000 0.458 66 T N -2.200 112.401 114.554 0.079 0.000 2.788 66 T HA 0.044 4.394 4.350 -0.000 0.000 0.287 66 T C 0.908 175.653 174.700 0.075 0.000 1.007 66 T CA -0.481 61.641 62.100 0.036 0.000 1.005 66 T CB 1.194 70.076 68.868 0.024 0.000 1.012 66 T HN 0.753 nan 8.240 nan 0.000 0.530 67 E N 0.487 120.694 120.200 0.012 0.000 2.051 67 E HA -0.135 4.214 4.350 -0.000 0.000 0.192 67 E C 2.333 179.038 176.600 0.174 0.000 0.991 67 E CA 1.178 57.611 56.400 0.055 0.000 0.799 67 E CB -0.651 29.011 29.700 -0.063 0.000 0.748 67 E HN 0.789 nan 8.360 nan 0.000 0.449 68 A N 0.933 123.817 122.820 0.107 0.000 1.902 68 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 68 A C 1.943 179.597 177.584 0.117 0.000 1.181 68 A CA 1.680 53.776 52.037 0.100 0.000 0.623 68 A CB -0.532 18.501 19.000 0.055 0.000 0.818 68 A HN 0.356 nan 8.150 nan 0.000 0.443 69 E N -1.442 118.832 120.200 0.124 0.000 2.077 69 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 69 E C 1.776 178.482 176.600 0.177 0.000 0.989 69 E CA 1.349 57.825 56.400 0.126 0.000 0.800 69 E CB -0.269 29.503 29.700 0.120 0.000 0.746 69 E HN 0.725 nan 8.360 nan 0.000 0.452 70 F N 1.242 121.249 119.950 0.093 0.000 2.146 70 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 70 F C 1.901 177.758 175.800 0.096 0.000 1.096 70 F CA 1.090 59.160 58.000 0.117 0.000 1.275 70 F CB 0.042 39.151 39.000 0.182 0.000 1.008 70 F HN -0.101 nan 8.300 nan 0.000 0.480 71 L N 0.018 121.393 121.223 0.253 0.000 2.201 71 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 71 L C 2.618 179.480 176.870 -0.014 0.000 1.105 71 L CA 1.146 56.049 54.840 0.105 0.000 0.775 71 L CB -0.650 41.511 42.059 0.169 0.000 0.913 71 L HN 0.121 nan 8.230 nan 0.000 0.440 72 R N -0.040 120.469 120.500 0.015 0.000 2.081 72 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 72 R C 2.196 178.471 176.300 -0.042 0.000 1.131 72 R CA 1.997 58.099 56.100 0.004 0.000 0.960 72 R CB -0.261 30.068 30.300 0.048 0.000 0.856 72 R HN 0.230 nan 8.270 nan 0.000 0.436 73 T N 1.325 115.835 114.554 -0.072 0.000 2.684 73 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 73 T C 1.835 176.348 174.700 -0.312 0.000 1.036 73 T CA 1.526 63.521 62.100 -0.175 0.000 1.148 73 T CB -0.093 68.659 68.868 -0.193 0.000 0.863 73 T HN 0.169 nan 8.240 nan 0.000 0.436 74 M N 1.306 120.700 119.600 -0.343 0.000 2.159 74 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 74 M C 2.541 178.704 176.300 -0.229 0.000 1.063 74 M CA 1.457 56.587 55.300 -0.282 0.000 1.110 74 M CB -1.742 30.712 32.600 -0.244 0.000 1.374 74 M HN 0.272 nan 8.290 nan 0.000 0.411 75 T N 1.145 115.575 114.554 -0.206 0.000 2.708 75 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 75 T C 1.927 176.419 174.700 -0.347 0.000 1.037 75 T CA 1.673 63.653 62.100 -0.201 0.000 1.146 75 T CB -0.348 68.440 68.868 -0.133 0.000 0.865 75 T HN 0.484 nan 8.240 nan 0.000 0.435 76 A N 1.172 123.680 122.820 -0.520 0.000 1.877 76 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 76 A C 2.305 179.145 177.584 -1.240 0.000 1.186 76 A CA 1.222 52.597 52.037 -1.103 0.000 0.620 76 A CB -0.845 17.234 19.000 -1.535 0.000 0.822 76 A HN 0.510 nan 8.150 nan 0.000 0.443 77 I N -0.221 119.929 120.570 -0.701 0.000 2.208 77 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 77 I C 2.528 178.533 176.117 -0.186 0.000 1.097 77 I CA 1.835 62.970 61.300 -0.275 0.000 1.363 77 I CB -0.505 37.392 38.000 -0.171 0.000 1.051 77 I HN 0.289 nan 8.210 nan 0.000 0.413 78 T N -0.198 114.229 114.554 -0.212 0.000 2.777 78 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 78 T C 1.723 176.352 174.700 -0.120 0.000 1.040 78 T CA 1.147 63.170 62.100 -0.129 0.000 1.141 78 T CB -0.226 68.580 68.868 -0.102 0.000 0.868 78 T HN 0.404 nan 8.240 nan 0.000 0.444 79 E N -0.115 119.958 120.200 -0.212 0.000 2.085 79 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 79 E C 1.989 178.637 176.600 0.081 0.000 0.994 79 E CA 1.075 57.393 56.400 -0.137 0.000 0.801 79 E CB -0.036 29.486 29.700 -0.296 0.000 0.743 79 E HN 0.567 nan 8.360 nan 0.000 0.453 80 W N -0.460 120.862 121.300 0.038 0.000 2.523 80 W HA 0.053 4.713 4.660 0.000 0.000 0.278 80 W C 1.941 178.499 176.519 0.065 0.000 1.236 80 W CA 0.291 57.730 57.345 0.156 0.000 1.306 80 W CB -0.433 29.089 29.460 0.103 0.000 1.101 80 W HN -0.065 nan 8.180 nan 0.000 0.577 81 V N -0.355 119.639 119.914 0.134 0.000 2.911 81 V HA 0.034 4.154 4.120 -0.000 0.000 0.237 81 V C 0.992 176.998 176.094 -0.147 0.000 1.156 81 V CA 1.455 63.694 62.300 -0.102 0.000 1.180 81 V CB -0.155 31.495 31.823 -0.287 0.000 0.932 81 V HN 0.074 nan 8.190 nan 0.000 0.483 82 S N -0.243 115.370 115.700 -0.146 0.000 2.399 82 S HA 0.314 4.784 4.470 -0.000 0.000 0.198 82 S C -1.716 172.819 174.600 -0.109 0.000 1.294 82 S CA -0.757 57.307 58.200 -0.227 0.000 1.237 82 S CB 0.875 63.852 63.200 -0.370 0.000 1.286 82 S HN 0.322 nan 8.310 nan 0.000 0.404 83 P HA -0.121 nan 4.420 nan 0.000 0.219 83 P C 1.228 178.516 177.300 -0.020 0.000 1.150 83 P CA 1.155 64.242 63.100 -0.022 0.000 0.814 83 P CB 0.136 31.847 31.700 0.019 0.000 0.787 84 Q N -0.296 119.486 119.800 -0.030 0.000 2.187 84 Q HA -0.110 4.230 4.340 -0.000 0.000 0.199 84 Q C 1.892 177.884 176.000 -0.013 0.000 0.957 84 Q CA 1.188 56.980 55.803 -0.017 0.000 0.857 84 Q CB -0.138 28.589 28.738 -0.019 0.000 0.929 84 Q HN 0.307 nan 8.270 nan 0.000 0.453 85 E N -0.454 119.725 120.200 -0.035 0.000 2.140 85 E HA 0.150 4.500 4.350 -0.000 0.000 0.191 85 E C 0.650 177.282 176.600 0.054 0.000 0.973 85 E CA 0.663 57.077 56.400 0.024 0.000 0.829 85 E CB 0.362 30.074 29.700 0.020 0.000 0.781 85 E HN 0.354 nan 8.360 nan 0.000 0.466 86 G N -0.472 108.344 108.800 0.026 0.000 2.660 86 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.247 86 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.247 86 G C 0.945 175.889 174.900 0.073 0.000 1.328 86 G CA -0.589 44.532 45.100 0.035 0.000 0.884 86 G HN 0.201 nan 8.290 nan 0.000 0.531 87 C N -0.126 119.216 119.300 0.069 0.000 2.403 87 C HA -0.028 4.432 4.460 -0.000 0.000 0.279 87 C C 3.239 178.333 174.990 0.175 0.000 1.269 87 C CA 2.547 61.638 59.018 0.121 0.000 1.774 87 C CB -1.683 26.107 27.740 0.084 0.000 1.993 87 C HN 1.340 nan 8.230 nan 0.000 0.496 88 T N -2.711 111.920 114.554 0.128 0.000 3.160 88 T HA -0.105 4.245 4.350 -0.000 0.000 0.257 88 T C 1.369 176.117 174.700 0.079 0.000 1.147 88 T CA 0.552 62.718 62.100 0.109 0.000 1.064 88 T CB -0.613 68.297 68.868 0.069 0.000 0.949 88 T HN 0.586 nan 8.240 nan 0.000 0.526 89 Y N 1.179 121.470 120.300 -0.016 0.000 2.165 89 Y HA -0.112 4.438 4.550 -0.000 0.000 0.286 89 Y C 2.300 178.131 175.900 -0.116 0.000 1.155 89 Y CA 0.974 59.035 58.100 -0.066 0.000 1.164 89 Y CB -0.450 37.967 38.460 -0.072 0.000 0.978 89 Y HN 0.387 nan 8.280 nan 0.000 0.513 90 C N -1.256 118.002 119.300 -0.070 0.000 2.791 90 C HA 0.227 4.687 4.460 -0.000 0.000 0.288 90 C C 0.249 175.121 174.990 -0.197 0.000 1.271 90 C CA -0.355 58.537 59.018 -0.211 0.000 1.726 90 C CB -0.775 26.809 27.740 -0.260 0.000 2.145 90 C HN 0.314 nan 8.230 nan 0.000 0.572 91 H N 1.205 120.298 119.070 0.039 0.000 2.492 91 H HA 0.250 4.806 4.556 0.000 0.000 0.345 91 H C -1.000 174.327 175.328 -0.002 0.000 1.136 91 H CA -0.224 55.857 56.048 0.055 0.000 1.202 91 H CB 1.086 30.885 29.762 0.061 0.000 1.524 91 H HN 0.132 nan 8.280 nan 0.000 0.506 92 D N 2.277 122.750 120.400 0.120 0.000 2.382 92 D HA -0.072 4.568 4.640 -0.000 0.000 0.259 92 D C 1.225 177.560 176.300 0.058 0.000 1.224 92 D CA 0.117 54.149 54.000 0.053 0.000 0.894 92 D CB 0.615 41.423 40.800 0.014 0.000 1.127 92 D HN 0.736 nan 8.370 nan 0.000 0.487 93 E N 2.737 122.961 120.200 0.040 0.000 2.267 93 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 93 E C 0.376 176.978 176.600 0.002 0.000 0.998 93 E CA 1.089 57.501 56.400 0.020 0.000 0.830 93 E CB -0.232 29.479 29.700 0.018 0.000 0.751 93 E HN 0.468 nan 8.360 nan 0.000 0.491 94 N N 0.096 118.798 118.700 0.003 0.000 2.236 94 N HA 0.042 4.782 4.740 -0.000 0.000 0.196 94 N C -0.579 174.927 175.510 -0.006 0.000 1.114 94 N CA -0.010 53.039 53.050 -0.003 0.000 0.859 94 N CB 0.544 39.030 38.487 -0.001 0.000 0.982 94 N HN -0.000 nan 8.380 nan 0.000 0.493 95 N N 0.631 119.328 118.700 -0.005 0.000 2.827 95 N HA 0.135 4.875 4.740 -0.000 0.000 0.240 95 N C -0.132 175.379 175.510 0.002 0.000 1.352 95 N CA -0.168 52.877 53.050 -0.009 0.000 0.760 95 N CB 0.405 38.885 38.487 -0.012 0.000 1.426 95 N HN -0.060 nan 8.380 nan 0.000 0.561 96 L N 0.900 122.102 121.223 -0.035 0.000 2.456 96 L HA 0.039 4.379 4.340 -0.000 0.000 0.224 96 L C 1.975 178.905 176.870 0.099 0.000 1.148 96 L CA 1.220 56.022 54.840 -0.063 0.000 0.825 96 L CB -0.126 41.753 42.059 -0.301 0.000 0.937 96 L HN 0.525 nan 8.230 nan 0.000 0.450 97 A N -1.059 121.779 122.820 0.031 0.000 2.123 97 A HA -0.022 4.297 4.320 -0.000 0.000 0.214 97 A C 1.447 178.965 177.584 -0.111 0.000 1.152 97 A CA 0.213 52.266 52.037 0.026 0.000 0.728 97 A CB -0.121 18.888 19.000 0.014 0.000 0.814 97 A HN 0.271 nan 8.150 nan 0.000 0.464 98 S N 0.476 116.101 115.700 -0.124 0.000 2.533 98 S HA 0.085 4.555 4.470 -0.000 0.000 0.282 98 S C 0.485 174.779 174.600 -0.511 0.000 1.304 98 S CA -0.175 57.896 58.200 -0.216 0.000 1.063 98 S CB 0.249 63.382 63.200 -0.111 0.000 0.881 98 S HN 0.510 nan 8.310 nan 0.000 0.493 99 E N 3.535 123.421 120.200 -0.524 0.000 2.419 99 E HA 0.181 4.531 4.350 -0.000 0.000 0.190 99 E C 1.528 177.982 176.600 -0.243 0.000 1.040 99 E CA 0.067 56.094 56.400 -0.621 0.000 0.900 99 E CB 0.088 29.556 29.700 -0.387 0.000 1.054 99 E HN 0.742 nan 8.360 nan 0.000 0.462 100 A N 1.547 124.264 122.820 -0.172 0.000 1.969 100 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 100 A C 1.103 178.657 177.584 -0.050 0.000 1.169 100 A CA 0.864 52.852 52.037 -0.080 0.000 0.635 100 A CB -0.035 18.927 19.000 -0.063 0.000 0.810 100 A HN 0.040 nan 8.150 nan 0.000 0.445 101 K N 0.052 120.405 120.400 -0.078 0.000 2.276 101 K HA 0.275 4.595 4.320 -0.000 0.000 0.283 101 K C 0.673 177.222 176.600 -0.085 0.000 1.044 101 K CA -0.071 56.152 56.287 -0.107 0.000 0.944 101 K CB 0.624 33.008 32.500 -0.193 0.000 1.012 101 K HN 0.513 nan 8.250 nan 0.000 0.472 102 Y N 2.437 122.704 120.300 -0.054 0.000 2.274 102 Y HA -0.064 4.486 4.550 0.000 0.000 0.290 102 Y C -1.190 174.713 175.900 0.005 0.000 1.145 102 Y CA 0.522 58.613 58.100 -0.015 0.000 1.203 102 Y CB -1.549 36.903 38.460 -0.015 0.000 0.984 102 Y HN 0.512 nan 8.280 nan 0.000 0.533 103 P HA -0.173 nan 4.420 nan 0.000 0.222 103 P C 1.183 178.423 177.300 -0.100 0.000 1.147 103 P CA 1.548 64.444 63.100 -0.339 0.000 0.790 103 P CB -0.312 31.061 31.700 -0.545 0.000 0.780 104 Y N 1.292 121.469 120.300 -0.205 0.000 2.089 104 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 104 Y C 2.122 177.989 175.900 -0.056 0.000 1.139 104 Y CA 1.780 59.780 58.100 -0.165 0.000 1.123 104 Y CB -1.041 37.310 38.460 -0.181 0.000 0.980 104 Y HN -0.161 nan 8.280 nan 0.000 0.493 105 V N -2.551 117.545 119.914 0.303 0.000 2.427 105 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 105 V C 2.096 178.265 176.094 0.126 0.000 1.051 105 V CA 1.650 64.088 62.300 0.229 0.000 1.048 105 V CB -1.581 30.363 31.823 0.201 0.000 0.666 105 V HN 0.272 nan 8.190 nan 0.000 0.456 106 V N 1.433 121.424 119.914 0.128 0.000 2.287 106 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 106 V C 3.167 179.303 176.094 0.071 0.000 1.053 106 V CA 2.369 64.744 62.300 0.125 0.000 1.027 106 V CB -1.515 30.418 31.823 0.182 0.000 0.646 106 V HN 0.654 nan 8.190 nan 0.000 0.447 107 A N 0.108 122.929 122.820 0.001 0.000 1.940 107 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 107 A C 2.429 179.981 177.584 -0.053 0.000 1.176 107 A CA 2.196 54.200 52.037 -0.055 0.000 0.631 107 A CB -0.602 18.307 19.000 -0.153 0.000 0.814 107 A HN 0.525 nan 8.150 nan 0.000 0.446 108 R N -1.004 119.451 120.500 -0.074 0.000 2.081 108 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 108 R C 2.323 178.657 176.300 0.056 0.000 1.131 108 R CA 1.671 57.757 56.100 -0.024 0.000 0.960 108 R CB -0.218 30.079 30.300 -0.004 0.000 0.856 108 R HN 0.331 nan 8.270 nan 0.000 0.436 109 R N 0.534 121.086 120.500 0.086 0.000 2.096 109 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 109 R C 2.080 178.471 176.300 0.152 0.000 1.127 109 R CA 1.661 57.843 56.100 0.137 0.000 0.968 109 R CB -0.323 30.062 30.300 0.143 0.000 0.861 109 R HN 0.284 nan 8.270 nan 0.000 0.440 110 M N -0.252 119.413 119.600 0.107 0.000 2.229 110 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 110 M C 2.118 178.456 176.300 0.064 0.000 1.063 110 M CA 1.199 56.553 55.300 0.090 0.000 1.114 110 M CB -0.506 32.145 32.600 0.085 0.000 1.387 110 M HN 0.158 nan 8.290 nan 0.000 0.420 111 L N 0.015 121.272 121.223 0.057 0.000 2.046 111 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 111 L C 2.344 179.260 176.870 0.077 0.000 1.077 111 L CA 1.406 56.281 54.840 0.058 0.000 0.747 111 L CB -0.502 41.585 42.059 0.046 0.000 0.896 111 L HN 0.341 nan 8.230 nan 0.000 0.432 112 E N -0.449 119.816 120.200 0.109 0.000 2.077 112 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 112 E C 2.178 178.850 176.600 0.119 0.000 0.989 112 E CA 1.423 57.913 56.400 0.150 0.000 0.800 112 E CB -0.158 29.670 29.700 0.213 0.000 0.746 112 E HN 0.423 nan 8.360 nan 0.000 0.452 113 M N 0.618 120.247 119.600 0.048 0.000 2.086 113 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 113 M C 2.027 178.213 176.300 -0.191 0.000 1.067 113 M CA 1.580 56.692 55.300 -0.314 0.000 1.116 113 M CB -0.093 32.355 32.600 -0.252 0.000 1.348 113 M HN 0.034 nan 8.290 nan 0.000 0.407 114 T N 0.405 114.924 114.554 -0.057 0.000 2.746 114 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 114 T C 1.722 176.429 174.700 0.012 0.000 1.039 114 T CA 1.579 63.666 62.100 -0.022 0.000 1.142 114 T CB -0.291 68.582 68.868 0.008 0.000 0.866 114 T HN 0.462 nan 8.240 nan 0.000 0.444 115 R N 0.942 121.464 120.500 0.036 0.000 2.092 115 R HA 0.093 4.433 4.340 -0.000 0.000 0.231 115 R C 2.776 179.111 176.300 0.059 0.000 1.119 115 R CA 1.136 57.272 56.100 0.059 0.000 0.970 115 R CB -0.425 29.921 30.300 0.076 0.000 0.864 115 R HN 0.356 nan 8.270 nan 0.000 0.440 116 A N 1.167 124.016 122.820 0.048 0.000 1.877 116 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 116 A C 2.131 179.799 177.584 0.140 0.000 1.186 116 A CA 1.239 53.323 52.037 0.077 0.000 0.620 116 A CB -0.491 18.542 19.000 0.055 0.000 0.822 116 A HN 0.181 nan 8.150 nan 0.000 0.443 117 I N 0.213 120.855 120.570 0.121 0.000 2.127 117 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 117 I C 1.886 178.117 176.117 0.190 0.000 1.075 117 I CA 1.439 62.870 61.300 0.218 0.000 1.334 117 I CB -0.404 37.633 38.000 0.063 0.000 1.040 117 I HN 0.316 nan 8.210 nan 0.000 0.405 118 N N -0.162 118.600 118.700 0.104 0.000 2.409 118 N HA -0.064 4.676 4.740 -0.000 0.000 0.179 118 N C 1.656 177.202 175.510 0.061 0.000 1.032 118 N CA 1.265 54.364 53.050 0.081 0.000 0.898 118 N CB -0.119 38.407 38.487 0.064 0.000 0.971 118 N HN 0.379 nan 8.380 nan 0.000 0.441 119 T N 0.316 114.899 114.554 0.049 0.000 3.021 119 T HA 0.119 4.469 4.350 -0.000 0.000 0.245 119 T C 1.327 175.999 174.700 -0.047 0.000 1.028 119 T CA 0.416 62.522 62.100 0.009 0.000 1.139 119 T CB 0.130 69.008 68.868 0.017 0.000 0.884 119 T HN 0.139 nan 8.240 nan 0.000 0.457 120 N N -0.302 118.345 118.700 -0.088 0.000 2.325 120 N HA 0.104 4.844 4.740 -0.000 0.000 0.182 120 N C -0.138 175.034 175.510 -0.564 0.000 1.088 120 N CA 0.280 53.130 53.050 -0.332 0.000 0.879 120 N CB 0.181 38.420 38.487 -0.413 0.000 0.983 120 N HN 0.498 nan 8.380 nan 0.000 0.471 121 W N 0.837 122.144 121.300 0.012 0.000 1.903 121 W HA 0.211 4.871 4.660 -0.000 0.000 0.349 121 W C 1.178 177.694 176.519 -0.006 0.000 0.814 121 W CA -0.463 56.896 57.345 0.022 0.000 2.728 121 W CB -0.054 29.447 29.460 0.067 0.000 1.621 121 W HN -0.049 nan 8.180 nan 0.000 0.644 122 T N -3.135 111.456 114.554 0.061 0.000 2.962 122 T HA -0.237 4.113 4.350 -0.000 0.000 0.270 122 T C 1.506 176.172 174.700 -0.057 0.000 1.088 122 T CA 1.282 63.388 62.100 0.010 0.000 1.127 122 T CB 0.137 68.981 68.868 -0.041 0.000 0.883 122 T HN 0.118 nan 8.240 nan 0.000 0.493 123 Q N -0.009 119.678 119.800 -0.188 0.000 2.234 123 Q HA -0.065 4.275 4.340 -0.000 0.000 0.206 123 Q C 2.001 177.937 176.000 -0.107 0.000 0.980 123 Q CA 1.734 57.270 55.803 -0.445 0.000 0.869 123 Q CB -0.325 27.588 28.738 -1.373 0.000 0.912 123 Q HN 0.802 nan 8.270 nan 0.000 0.436 124 H N -1.253 117.862 119.070 0.075 0.000 2.355 124 H HA 0.067 4.623 4.556 -0.000 0.000 0.312 124 H C 1.554 176.953 175.328 0.118 0.000 1.051 124 H CA 1.248 57.401 56.048 0.174 0.000 1.389 124 H CB 0.264 30.165 29.762 0.233 0.000 1.455 124 H HN 0.092 nan 8.280 nan 0.000 0.575 125 V N -1.548 118.442 119.914 0.127 0.000 3.541 125 V HA 0.422 4.542 4.120 -0.000 0.000 0.267 125 V C 1.418 177.519 176.094 0.012 0.000 1.213 125 V CA 0.581 62.910 62.300 0.049 0.000 1.149 125 V CB -1.048 30.840 31.823 0.109 0.000 0.822 125 V HN 0.721 nan 8.190 nan 0.000 0.462 126 A N 0.963 123.787 122.820 0.006 0.000 5.584 126 A HA -0.395 3.925 4.320 -0.000 0.000 0.303 126 A C 1.023 178.611 177.584 0.006 0.000 1.923 126 A CA 1.920 53.952 52.037 -0.009 0.000 0.717 126 A CB -1.830 17.160 19.000 -0.017 0.000 1.281 126 A HN 0.629 nan 8.150 nan 0.000 0.379 127 Q N -0.443 119.361 119.800 0.007 0.000 2.280 127 Q HA 0.278 4.618 4.340 -0.000 0.000 0.201 127 Q C 1.742 177.757 176.000 0.025 0.000 0.890 127 Q CA 1.186 56.998 55.803 0.016 0.000 0.947 127 Q CB 0.035 28.780 28.738 0.011 0.000 1.081 127 Q HN 0.757 nan 8.270 nan 0.000 0.502 128 T N -0.608 113.960 114.554 0.023 0.000 2.732 128 T HA 0.172 4.522 4.350 -0.000 0.000 0.261 128 T C 0.950 175.674 174.700 0.040 0.000 1.040 128 T CA 1.038 63.157 62.100 0.032 0.000 1.145 128 T CB -0.474 68.407 68.868 0.021 0.000 0.866 128 T HN 0.559 nan 8.240 nan 0.000 0.427 129 G N 0.693 109.513 108.800 0.034 0.000 2.782 129 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.228 129 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.228 129 G C -0.377 174.537 174.900 0.023 0.000 1.372 129 G CA -0.479 44.645 45.100 0.040 0.000 0.862 129 G HN 1.269 nan 8.290 nan 0.000 0.547 130 V N -2.871 117.047 119.914 0.006 0.000 2.914 130 V HA 1.008 5.128 4.120 -0.000 0.000 0.314 130 V C 0.421 176.461 176.094 -0.090 0.000 1.084 130 V CA 0.552 62.825 62.300 -0.045 0.000 0.963 130 V CB 1.665 33.454 31.823 -0.056 0.000 1.025 130 V HN 2.350 nan 8.190 nan 0.000 0.432 131 T N -1.128 113.299 114.554 -0.212 0.000 2.905 131 T HA 0.347 4.697 4.350 -0.000 0.000 0.283 131 T C 1.112 175.575 174.700 -0.394 0.000 1.031 131 T CA 0.163 61.997 62.100 -0.443 0.000 1.002 131 T CB 1.059 69.297 68.868 -1.050 0.000 1.200 131 T HN 0.930 nan 8.240 nan 0.000 0.560 132 C N -0.445 118.638 119.300 -0.361 0.000 2.403 132 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 132 C C 2.244 177.180 174.990 -0.090 0.000 1.248 132 C CA 0.732 59.714 59.018 -0.061 0.000 1.762 132 C CB -1.982 25.863 27.740 0.175 0.000 2.014 132 C HN 0.868 nan 8.230 nan 0.000 0.486 133 Y N 2.317 122.278 120.300 -0.566 0.000 2.224 133 Y HA -0.196 4.354 4.550 0.000 0.000 0.289 133 Y C 2.558 178.210 175.900 -0.414 0.000 1.146 133 Y CA 2.013 59.830 58.100 -0.471 0.000 1.182 133 Y CB -0.768 37.201 38.460 -0.818 0.000 0.983 133 Y HN 0.328 nan 8.280 nan 0.000 0.524 134 T N -0.804 113.518 114.554 -0.388 0.000 2.653 134 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 134 T C 1.985 176.498 174.700 -0.311 0.000 1.035 134 T CA 1.807 63.704 62.100 -0.338 0.000 1.154 134 T CB -1.004 67.727 68.868 -0.229 0.000 0.862 134 T HN 0.479 nan 8.240 nan 0.000 0.441 135 C N -0.054 119.094 119.300 -0.253 0.000 2.538 135 C HA 0.114 4.574 4.460 -0.000 0.000 0.281 135 C C 2.640 177.436 174.990 -0.324 0.000 1.320 135 C CA -0.201 58.659 59.018 -0.262 0.000 1.714 135 C CB -0.979 26.601 27.740 -0.267 0.000 2.095 135 C HN 0.610 nan 8.230 nan 0.000 0.497 136 H N 0.522 119.445 119.070 -0.245 0.000 2.436 136 H HA 0.041 4.597 4.556 0.000 0.000 0.294 136 H C 0.615 175.762 175.328 -0.302 0.000 1.048 136 H CA 0.752 56.680 56.048 -0.200 0.000 1.353 136 H CB 0.012 29.713 29.762 -0.101 0.000 1.414 136 H HN 0.285 nan 8.280 nan 0.000 0.536 137 R N -0.471 119.709 120.500 -0.533 0.000 3.516 137 R HA -0.177 4.163 4.340 -0.000 0.000 0.271 137 R C 1.051 177.221 176.300 -0.217 0.000 1.098 137 R CA 0.792 56.381 56.100 -0.852 0.000 0.732 137 R CB -2.733 27.262 30.300 -0.509 0.000 1.152 137 R HN 0.781 nan 8.270 nan 0.000 0.455 138 G N -1.539 107.289 108.800 0.048 0.000 2.141 138 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.242 138 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.242 138 G C 0.133 175.059 174.900 0.044 0.000 0.982 138 G CA 0.801 45.996 45.100 0.158 0.000 0.662 138 G HN 0.993 nan 8.290 nan 0.000 0.527 139 T N -3.487 111.078 114.554 0.017 0.000 2.900 139 T HA 0.714 5.064 4.350 -0.000 0.000 0.295 139 T C -1.523 173.192 174.700 0.026 0.000 1.044 139 T CA -1.124 60.961 62.100 -0.024 0.000 0.995 139 T CB 3.205 72.055 68.868 -0.031 0.000 1.072 139 T HN -0.134 nan 8.240 nan 0.000 0.473 140 P HA -0.007 nan 4.420 nan 0.000 0.215 140 P C 0.514 177.936 177.300 0.204 0.000 1.153 140 P CA 0.330 63.400 63.100 -0.051 0.000 0.853 140 P CB -0.015 31.516 31.700 -0.282 0.000 0.788 141 L N 0.808 122.097 121.223 0.110 0.000 2.315 141 L HA 0.381 4.721 4.340 -0.000 0.000 0.283 141 L C -2.545 174.308 176.870 -0.030 0.000 1.089 141 L CA -2.656 52.222 54.840 0.064 0.000 0.833 141 L CB -0.036 42.050 42.059 0.044 0.000 1.170 141 L HN -0.189 nan 8.230 nan 0.000 0.442 142 P HA 0.123 nan 4.420 nan 0.000 0.266 142 P C -2.156 175.020 177.300 -0.206 0.000 1.195 142 P CA -0.994 61.945 63.100 -0.269 0.000 0.768 142 P CB 0.069 31.518 31.700 -0.419 0.000 0.838 143 P HA -0.117 nan 4.420 nan 0.000 0.218 143 P C -0.398 176.552 177.300 -0.583 0.000 1.149 143 P CA 1.643 64.496 63.100 -0.412 0.000 0.817 143 P CB 0.025 31.432 31.700 -0.489 0.000 0.785 144 Y N 0.486 120.716 120.300 -0.117 0.000 2.555 144 Y HA 0.367 4.917 4.550 -0.000 0.000 0.326 144 Y C 0.534 176.341 175.900 -0.154 0.000 0.984 144 Y CA -1.102 56.935 58.100 -0.103 0.000 1.298 144 Y CB 1.245 39.657 38.460 -0.079 0.000 1.094 144 Y HN -0.226 nan 8.280 nan 0.000 0.500 145 V N 0.056 119.912 119.914 -0.096 0.000 3.126 145 V HA 0.815 4.935 4.120 -0.000 0.000 0.314 145 V C -0.741 175.121 176.094 -0.386 0.000 1.138 145 V CA -1.188 60.959 62.300 -0.255 0.000 1.034 145 V CB 2.517 34.140 31.823 -0.333 0.000 1.075 145 V HN 0.407 nan 8.190 nan 0.000 0.442 146 R N 0.760 120.875 120.500 -0.641 0.000 2.686 146 R HA 0.647 4.987 4.340 -0.000 0.000 0.286 146 R C -1.402 174.395 176.300 -0.838 0.000 0.969 146 R CA -0.524 55.081 56.100 -0.826 0.000 0.898 146 R CB 1.632 31.012 30.300 -1.533 0.000 1.183 146 R HN 0.908 nan 8.270 nan 0.000 0.456 147 Y N 0.334 120.446 120.300 -0.313 0.000 2.593 147 Y HA 0.359 4.909 4.550 -0.000 0.000 0.330 147 Y C 1.719 177.611 175.900 -0.014 0.000 1.223 147 Y CA -0.790 57.236 58.100 -0.123 0.000 1.350 147 Y CB 0.827 39.230 38.460 -0.095 0.000 1.499 147 Y HN 0.309 nan 8.280 nan 0.000 0.554 148 L N 0.691 122.047 121.223 0.222 0.000 2.627 148 L HA 0.104 4.444 4.340 -0.000 0.000 0.233 148 L C -0.096 176.852 176.870 0.129 0.000 1.144 148 L CA 0.431 55.385 54.840 0.190 0.000 0.892 148 L CB -0.627 41.508 42.059 0.127 0.000 1.039 148 L HN 0.630 nan 8.230 nan 0.000 0.442 149 E N -0.610 119.654 120.200 0.107 0.000 2.367 149 E HA 0.473 4.823 4.350 -0.000 0.000 0.273 149 E C -2.815 173.795 176.600 0.018 0.000 0.903 149 E CA -2.535 53.910 56.400 0.076 0.000 0.764 149 E CB 1.667 31.405 29.700 0.064 0.000 1.252 149 E HN -0.252 nan 8.360 nan 0.000 0.446 150 P HA 0.051 nan 4.420 nan 0.000 0.271 150 P C -0.511 176.731 177.300 -0.096 0.000 1.216 150 P CA 0.060 63.070 63.100 -0.150 0.000 0.776 150 P CB 0.724 32.309 31.700 -0.191 0.000 0.881 151 T N 0.429 114.921 114.554 -0.104 0.000 2.900 151 T HA 0.761 5.111 4.350 -0.000 0.000 0.295 151 T C -0.449 174.217 174.700 -0.057 0.000 1.044 151 T CA -0.839 61.221 62.100 -0.068 0.000 0.995 151 T CB 1.099 69.953 68.868 -0.023 0.000 1.072 151 T HN 0.195 nan 8.240 nan 0.000 0.473 152 L N 1.611 122.799 121.223 -0.057 0.000 2.333 152 L HA 0.619 4.959 4.340 -0.000 0.000 0.263 152 L C -2.442 174.405 176.870 -0.039 0.000 1.014 152 L CA -2.815 52.001 54.840 -0.040 0.000 0.820 152 L CB 2.581 44.608 42.059 -0.055 0.000 1.352 152 L HN 0.468 nan 8.230 nan 0.000 0.421 153 P HA 0.137 nan 4.420 nan 0.000 0.271 153 P C 0.764 178.071 177.300 0.012 0.000 1.233 153 P CA -0.340 62.756 63.100 -0.007 0.000 0.789 153 P CB 0.652 32.347 31.700 -0.008 0.000 0.951 154 L N -0.475 120.789 121.223 0.068 0.000 2.042 154 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 154 L C 1.276 178.184 176.870 0.063 0.000 1.076 154 L CA 1.342 56.275 54.840 0.155 0.000 0.749 154 L CB -0.608 41.617 42.059 0.278 0.000 0.893 154 L HN 0.471 nan 8.230 nan 0.000 0.432 155 N N 1.271 119.929 118.700 -0.071 0.000 2.415 155 N HA -0.027 4.713 4.740 -0.000 0.000 0.246 155 N C 0.452 175.814 175.510 -0.247 0.000 1.078 155 N CA -0.123 52.656 53.050 -0.452 0.000 0.942 155 N CB 0.740 39.019 38.487 -0.347 0.000 1.140 155 N HN 0.197 nan 8.380 nan 0.000 0.501 156 N N 3.292 121.848 118.700 -0.241 0.000 2.571 156 N HA -0.078 4.662 4.740 -0.000 0.000 0.189 156 N C 0.774 176.222 175.510 -0.104 0.000 1.154 156 N CA 0.756 53.734 53.050 -0.120 0.000 0.907 156 N CB -0.015 38.429 38.487 -0.071 0.000 0.977 156 N HN 0.463 nan 8.380 nan 0.000 0.449 157 R N -0.165 120.254 120.500 -0.135 0.000 2.276 157 R HA 0.112 4.452 4.340 -0.000 0.000 0.203 157 R C -0.156 176.109 176.300 -0.058 0.000 1.017 157 R CA 0.382 56.429 56.100 -0.088 0.000 1.010 157 R CB -0.011 30.231 30.300 -0.097 0.000 0.900 157 R HN 0.494 nan 8.270 nan 0.000 0.469 158 E N 0.910 121.074 120.200 -0.059 0.000 2.266 158 E HA 0.115 4.465 4.350 -0.000 0.000 0.277 158 E C -0.596 175.989 176.600 -0.025 0.000 1.018 158 E CA -0.299 56.082 56.400 -0.031 0.000 0.840 158 E CB 1.354 31.040 29.700 -0.022 0.000 1.082 158 E HN -0.081 nan 8.360 nan 0.000 0.395 159 T N 4.914 119.459 114.554 -0.014 0.000 2.834 159 T HA 0.142 4.492 4.350 -0.000 0.000 0.298 159 T C -1.975 172.720 174.700 -0.009 0.000 0.966 159 T CA -1.188 60.906 62.100 -0.010 0.000 1.141 159 T CB 0.134 69.001 68.868 -0.003 0.000 0.905 159 T HN 0.306 nan 8.240 nan 0.000 0.535 160 P HA 0.182 nan 4.420 nan 0.000 0.275 160 P C 0.363 177.663 177.300 0.000 0.000 1.228 160 P CA -0.502 62.589 63.100 -0.015 0.000 0.786 160 P CB 0.352 32.033 31.700 -0.030 0.000 0.927 161 T N -1.431 113.125 114.554 0.003 0.000 2.766 161 T HA 0.015 4.365 4.350 -0.000 0.000 0.295 161 T C 1.314 176.039 174.700 0.042 0.000 1.024 161 T CA 0.227 62.344 62.100 0.028 0.000 1.018 161 T CB 0.198 69.080 68.868 0.023 0.000 1.002 161 T HN 0.496 nan 8.240 nan 0.000 0.532 162 H N 0.198 119.258 119.070 -0.017 0.000 2.353 162 H HA -0.020 4.536 4.556 -0.000 0.000 0.300 162 H C 1.738 177.054 175.328 -0.020 0.000 1.090 162 H CA 2.152 58.189 56.048 -0.019 0.000 1.327 162 H CB -0.617 29.135 29.762 -0.016 0.000 1.383 162 H HN 0.354 nan 8.280 nan 0.000 0.508 163 V N 0.685 120.544 119.914 -0.092 0.000 2.667 163 V HA -0.150 3.970 4.120 -0.000 0.000 0.252 163 V C 2.069 178.088 176.094 -0.125 0.000 1.065 163 V CA 1.926 64.144 62.300 -0.137 0.000 1.083 163 V CB -0.369 31.434 31.823 -0.033 0.000 0.692 163 V HN 0.505 nan 8.190 nan 0.000 0.468 164 E N -0.088 120.058 120.200 -0.089 0.000 2.204 164 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 164 E C 1.000 177.540 176.600 -0.100 0.000 0.989 164 E CA 0.110 56.461 56.400 -0.081 0.000 0.824 164 E CB 0.029 29.696 29.700 -0.055 0.000 0.756 164 E HN 0.552 nan 8.360 nan 0.000 0.477 165 R N 1.005 121.429 120.500 -0.127 0.000 2.585 165 R HA -0.029 4.311 4.340 -0.000 0.000 0.275 165 R C 1.242 177.463 176.300 -0.132 0.000 1.018 165 R CA -0.274 55.748 56.100 -0.129 0.000 1.072 165 R CB 0.804 31.022 30.300 -0.137 0.000 0.953 165 R HN 0.031 nan 8.270 nan 0.000 0.419 166 V N 3.125 122.968 119.914 -0.119 0.000 2.594 166 V HA -0.226 3.894 4.120 -0.000 0.000 0.253 166 V C 1.225 177.264 176.094 -0.091 0.000 1.069 166 V CA 2.019 64.260 62.300 -0.098 0.000 1.082 166 V CB -0.206 31.541 31.823 -0.126 0.000 0.680 166 V HN 0.706 nan 8.190 nan 0.000 0.469 167 E N -0.239 119.897 120.200 -0.107 0.000 2.274 167 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 167 E C 0.989 177.525 176.600 -0.107 0.000 0.996 167 E CA 0.581 56.926 56.400 -0.093 0.000 0.840 167 E CB -0.185 29.470 29.700 -0.075 0.000 0.772 167 E HN 0.515 nan 8.360 nan 0.000 0.491 168 T N 1.380 115.835 114.554 -0.166 0.000 2.776 168 T HA 0.163 4.513 4.350 -0.000 0.000 0.292 168 T C 0.831 175.472 174.700 -0.099 0.000 0.921 168 T CA -0.177 61.805 62.100 -0.197 0.000 1.038 168 T CB 0.591 69.213 68.868 -0.409 0.000 0.910 168 T HN 0.059 nan 8.240 nan 0.000 0.536 169 R N 1.705 122.167 120.500 -0.062 0.000 2.120 169 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 169 R C 2.644 178.941 176.300 -0.005 0.000 1.123 169 R CA 1.533 57.610 56.100 -0.038 0.000 0.975 169 R CB -0.172 30.097 30.300 -0.051 0.000 0.866 169 R HN 0.669 nan 8.270 nan 0.000 0.446 170 S N -0.671 115.021 115.700 -0.014 0.000 2.507 170 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 170 S C 1.704 176.307 174.600 0.005 0.000 0.988 170 S CA 0.926 59.126 58.200 0.001 0.000 0.944 170 S CB 0.184 63.384 63.200 0.001 0.000 0.762 170 S HN 0.420 nan 8.310 nan 0.000 0.526 171 G N -0.590 108.206 108.800 -0.007 0.000 3.233 171 G HA2 0.146 4.106 3.960 -0.000 0.000 0.234 171 G HA3 0.146 4.106 3.960 -0.000 0.000 0.234 171 G C 0.711 175.607 174.900 -0.006 0.000 1.137 171 G CA -0.098 44.987 45.100 -0.024 0.000 0.763 171 G HN 0.482 nan 8.290 nan 0.000 0.549 172 Y N 1.260 121.512 120.300 -0.079 0.000 2.145 172 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 172 Y C 2.498 178.353 175.900 -0.076 0.000 1.145 172 Y CA 1.643 59.696 58.100 -0.079 0.000 1.148 172 Y CB -0.161 38.253 38.460 -0.076 0.000 0.981 172 Y HN 0.040 nan 8.280 nan 0.000 0.507 173 V N -0.863 118.961 119.914 -0.150 0.000 2.490 173 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 173 V C 2.293 178.243 176.094 -0.240 0.000 1.061 173 V CA 1.638 63.803 62.300 -0.224 0.000 1.064 173 V CB -0.693 31.089 31.823 -0.069 0.000 0.670 173 V HN 0.360 nan 8.190 nan 0.000 0.461 174 V N -0.327 119.475 119.914 -0.186 0.000 2.453 174 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 174 V C 2.544 178.503 176.094 -0.226 0.000 1.048 174 V CA 1.622 63.808 62.300 -0.190 0.000 1.049 174 V CB -0.715 31.027 31.823 -0.136 0.000 0.672 174 V HN 0.460 nan 8.190 nan 0.000 0.457 175 R N -0.525 119.836 120.500 -0.231 0.000 2.091 175 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 175 R C 2.232 178.386 176.300 -0.244 0.000 1.136 175 R CA 1.371 57.341 56.100 -0.217 0.000 0.959 175 R CB -0.524 29.659 30.300 -0.194 0.000 0.856 175 R HN 0.309 nan 8.270 nan 0.000 0.437 176 L N 0.580 121.573 121.223 -0.383 0.000 2.017 176 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 176 L C 2.376 179.153 176.870 -0.156 0.000 1.073 176 L CA 1.950 56.612 54.840 -0.297 0.000 0.745 176 L CB -0.793 40.990 42.059 -0.459 0.000 0.894 176 L HN 0.141 nan 8.230 nan 0.000 0.432 177 A N -1.011 121.687 122.820 -0.203 0.000 1.902 177 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 177 A C 2.234 179.670 177.584 -0.248 0.000 1.181 177 A CA 1.725 53.647 52.037 -0.192 0.000 0.623 177 A CB -0.462 18.411 19.000 -0.213 0.000 0.818 177 A HN 0.446 nan 8.150 nan 0.000 0.443 178 K N -2.072 118.139 120.400 -0.314 0.000 2.439 178 K HA -0.040 4.280 4.320 -0.000 0.000 0.197 178 K C 1.390 177.948 176.600 -0.071 0.000 1.041 178 K CA 0.800 56.879 56.287 -0.347 0.000 0.970 178 K CB -0.111 32.182 32.500 -0.345 0.000 0.773 178 K HN 0.614 nan 8.250 nan 0.000 0.479 179 Y N 1.436 121.648 120.300 -0.146 0.000 2.517 179 Y HA -0.046 4.504 4.550 -0.000 0.000 0.281 179 Y C 1.176 177.041 175.900 -0.059 0.000 1.125 179 Y CA 0.648 58.700 58.100 -0.079 0.000 1.283 179 Y CB 0.560 38.984 38.460 -0.061 0.000 1.042 179 Y HN -0.076 nan 8.280 nan 0.000 0.547 180 T N -2.469 112.036 114.554 -0.082 0.000 3.316 180 T HA 0.578 4.928 4.350 -0.000 0.000 0.253 180 T C 0.667 175.305 174.700 -0.103 0.000 0.995 180 T CA -0.173 61.848 62.100 -0.132 0.000 1.031 180 T CB -0.351 68.465 68.868 -0.087 0.000 1.125 180 T HN 0.440 nan 8.240 nan 0.000 0.539 181 A N 0.779 123.567 122.820 -0.053 0.000 2.783 181 A HA -0.226 4.094 4.320 -0.000 0.000 0.292 181 A C 0.840 178.549 177.584 0.208 0.000 1.495 181 A CA 1.030 53.105 52.037 0.064 0.000 0.787 181 A CB -2.816 16.173 19.000 -0.018 0.000 1.017 181 A HN 1.296 nan 8.150 nan 0.000 0.516 182 Y N -2.802 117.453 120.300 -0.075 0.000 4.841 182 Y HA -0.285 4.265 4.550 -0.000 0.000 0.242 182 Y C 1.221 177.082 175.900 -0.064 0.000 1.002 182 Y CA 1.755 59.819 58.100 -0.061 0.000 2.011 182 Y CB -2.431 35.998 38.460 -0.052 0.000 1.554 182 Y HN 1.677 nan 8.280 nan 0.000 0.618 183 S N 0.082 115.789 115.700 0.013 0.000 2.600 183 S HA 0.618 5.088 4.470 -0.000 0.000 0.265 183 S C 1.239 175.822 174.600 -0.027 0.000 1.325 183 S CA -0.235 57.946 58.200 -0.031 0.000 1.002 183 S CB 1.835 64.949 63.200 -0.144 0.000 0.921 183 S HN 0.718 nan 8.310 nan 0.000 0.554 184 A N 1.168 123.987 122.820 -0.002 0.000 2.337 184 A HA 0.371 4.691 4.320 -0.000 0.000 0.227 184 A C 0.615 178.208 177.584 0.017 0.000 1.259 184 A CA -0.477 51.561 52.037 0.001 0.000 0.870 184 A CB -0.782 18.233 19.000 0.026 0.000 0.927 184 A HN 0.782 nan 8.150 nan 0.000 0.497 185 L N 1.088 122.332 121.223 0.034 0.000 2.513 185 L HA 0.002 4.342 4.340 -0.000 0.000 0.272 185 L C 1.135 178.047 176.870 0.070 0.000 1.187 185 L CA -0.042 54.879 54.840 0.136 0.000 0.895 185 L CB 0.151 42.291 42.059 0.136 0.000 1.147 185 L HN 0.408 nan 8.230 nan 0.000 0.483 186 N N 3.522 122.183 118.700 -0.065 0.000 2.802 186 N HA 0.113 4.853 4.740 -0.000 0.000 0.288 186 N C -1.431 173.649 175.510 -0.715 0.000 1.268 186 N CA -0.107 52.725 53.050 -0.363 0.000 1.035 186 N CB 0.126 38.361 38.487 -0.421 0.000 1.353 186 N HN 0.415 nan 8.380 nan 0.000 0.522 187 Y N -0.730 119.586 120.300 0.026 0.000 2.470 187 Y HA 0.185 4.735 4.550 -0.000 0.000 0.341 187 Y C -0.566 175.380 175.900 0.078 0.000 1.021 187 Y CA -1.314 56.818 58.100 0.054 0.000 1.025 187 Y CB 1.393 39.904 38.460 0.085 0.000 1.266 187 Y HN 0.022 nan 8.280 nan 0.000 0.448 188 D N 4.700 125.223 120.400 0.205 0.000 2.428 188 D HA 0.262 4.902 4.640 -0.000 0.000 0.221 188 D C -1.898 174.541 176.300 0.231 0.000 1.123 188 D CA -2.640 51.477 54.000 0.194 0.000 0.869 188 D CB 1.420 42.293 40.800 0.121 0.000 1.032 188 D HN 0.167 nan 8.370 nan 0.000 0.506 189 P HA -0.083 nan 4.420 nan 0.000 0.229 189 P C 1.366 178.886 177.300 0.366 0.000 1.160 189 P CA 0.237 63.585 63.100 0.413 0.000 0.777 189 P CB 0.051 32.011 31.700 0.433 0.000 0.814 190 F N 2.492 122.603 119.950 0.268 0.000 2.060 190 F HA -0.166 4.361 4.527 -0.000 0.000 0.295 190 F C 2.281 178.109 175.800 0.046 0.000 1.120 190 F CA 2.544 60.639 58.000 0.158 0.000 1.205 190 F CB -1.195 37.829 39.000 0.041 0.000 0.986 190 F HN -0.056 nan 8.300 nan 0.000 0.470 191 T N -1.353 113.129 114.554 -0.119 0.000 2.867 191 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 191 T C 1.991 176.519 174.700 -0.287 0.000 1.057 191 T CA 1.601 63.559 62.100 -0.237 0.000 1.136 191 T CB -0.594 68.261 68.868 -0.022 0.000 0.874 191 T HN 0.395 nan 8.240 nan 0.000 0.466 192 M N -0.426 118.992 119.600 -0.304 0.000 2.156 192 M HA 0.201 4.681 4.480 -0.000 0.000 0.264 192 M C 1.280 177.153 176.300 -0.711 0.000 1.067 192 M CA 1.587 56.533 55.300 -0.589 0.000 1.131 192 M CB -0.088 31.980 32.600 -0.886 0.000 1.368 192 M HN 0.283 nan 8.290 nan 0.000 0.416 193 F N -1.808 118.069 119.950 -0.122 0.000 2.778 193 F HA 0.241 4.768 4.527 -0.000 0.000 0.314 193 F C 1.583 177.271 175.800 -0.187 0.000 1.073 193 F CA 0.137 58.064 58.000 -0.122 0.000 1.218 193 F CB 0.183 39.142 39.000 -0.068 0.000 1.037 193 F HN -0.108 nan 8.300 nan 0.000 0.594 194 L N -0.918 120.214 121.223 -0.151 0.000 2.642 194 L HA 0.344 4.684 4.340 -0.000 0.000 0.233 194 L C 2.313 178.940 176.870 -0.405 0.000 1.077 194 L CA 0.653 55.363 54.840 -0.216 0.000 0.879 194 L CB -0.297 41.721 42.059 -0.069 0.000 1.151 194 L HN 0.063 nan 8.230 nan 0.000 0.495 195 A N 1.210 123.612 122.820 -0.697 0.000 1.969 195 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 195 A C 0.764 178.216 177.584 -0.220 0.000 1.169 195 A CA 1.729 53.458 52.037 -0.513 0.000 0.635 195 A CB -0.447 18.231 19.000 -0.538 0.000 0.810 195 A HN 0.667 nan 8.150 nan 0.000 0.445 196 N N -2.208 116.379 118.700 -0.188 0.000 3.277 196 N HA 0.313 5.053 4.740 -0.000 0.000 0.278 196 N C -1.259 174.200 175.510 -0.085 0.000 1.544 196 N CA -0.116 52.870 53.050 -0.106 0.000 0.869 196 N CB 0.173 38.608 38.487 -0.087 0.000 1.584 196 N HN -0.048 nan 8.380 nan 0.000 0.564 197 D N -1.408 118.960 120.400 -0.053 0.000 2.491 197 D HA 0.175 4.815 4.640 -0.000 0.000 0.228 197 D C 0.160 176.446 176.300 -0.023 0.000 1.183 197 D CA -0.155 53.823 54.000 -0.037 0.000 0.827 197 D CB 0.091 40.876 40.800 -0.025 0.000 0.989 197 D HN 0.567 nan 8.370 nan 0.000 0.494 198 K N -0.074 120.303 120.400 -0.037 0.000 2.228 198 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 198 K C 0.778 177.370 176.600 -0.014 0.000 1.051 198 K CA 0.509 56.777 56.287 -0.031 0.000 0.960 198 K CB 0.411 32.880 32.500 -0.052 0.000 0.743 198 K HN 0.068 nan 8.250 nan 0.000 0.458 199 R N 0.606 121.108 120.500 0.003 0.000 2.778 199 R HA 0.198 4.538 4.340 -0.000 0.000 0.277 199 R C -0.721 175.674 176.300 0.157 0.000 0.977 199 R CA -0.827 55.310 56.100 0.061 0.000 0.950 199 R CB 1.519 31.811 30.300 -0.013 0.000 1.165 199 R HN -0.151 nan 8.270 nan 0.000 0.474 200 Q N 1.254 121.151 119.800 0.162 0.000 2.278 200 Q HA 0.166 4.506 4.340 -0.000 0.000 0.257 200 Q C 0.068 176.165 176.000 0.161 0.000 0.928 200 Q CA -0.065 55.820 55.803 0.136 0.000 0.932 200 Q CB 1.814 30.608 28.738 0.094 0.000 1.221 200 Q HN 0.522 nan 8.270 nan 0.000 0.434 201 V N 3.712 123.647 119.914 0.034 0.000 2.548 201 V HA -0.044 4.076 4.120 -0.000 0.000 0.249 201 V C 0.722 176.771 176.094 -0.074 0.000 1.055 201 V CA 1.176 63.360 62.300 -0.193 0.000 1.065 201 V CB -0.419 31.232 31.823 -0.286 0.000 0.681 201 V HN 0.677 nan 8.190 nan 0.000 0.462 202 R N 0.403 120.917 120.500 0.024 0.000 2.489 202 R HA 0.201 4.541 4.340 -0.000 0.000 0.287 202 R C 0.621 176.943 176.300 0.036 0.000 1.053 202 R CA 0.479 56.609 56.100 0.049 0.000 1.036 202 R CB 0.913 31.276 30.300 0.106 0.000 0.966 202 R HN 0.356 nan 8.270 nan 0.000 0.432 203 V N -0.551 119.372 119.914 0.015 0.000 3.411 203 V HA 0.175 4.295 4.120 -0.000 0.000 0.287 203 V C 0.236 176.335 176.094 0.007 0.000 1.543 203 V CA -0.356 61.950 62.300 0.011 0.000 1.028 203 V CB 0.799 32.616 31.823 -0.011 0.000 0.840 203 V HN 0.267 nan 8.190 nan 0.000 0.435 204 V N 2.997 122.919 119.914 0.013 0.000 2.465 204 V HA 0.479 4.599 4.120 -0.000 0.000 0.279 204 V C -1.947 174.162 176.094 0.024 0.000 1.045 204 V CA -1.428 60.880 62.300 0.012 0.000 0.938 204 V CB 0.794 32.627 31.823 0.017 0.000 0.986 204 V HN 0.349 nan 8.190 nan 0.000 0.467 205 P HA 0.130 nan 4.420 nan 0.000 0.267 205 P C 0.042 177.356 177.300 0.025 0.000 1.200 205 P CA -0.164 62.948 63.100 0.020 0.000 0.772 205 P CB 0.421 32.128 31.700 0.012 0.000 0.855 206 Q N 0.125 119.941 119.800 0.028 0.000 2.204 206 Q HA 0.121 4.461 4.340 -0.000 0.000 0.209 206 Q C 0.243 176.255 176.000 0.020 0.000 0.861 206 Q CA 0.348 56.169 55.803 0.031 0.000 0.971 206 Q CB 0.044 28.805 28.738 0.039 0.000 1.095 206 Q HN 0.637 nan 8.270 nan 0.000 0.486 207 T N -5.153 109.409 114.554 0.014 0.000 2.907 207 T HA 0.696 5.046 4.350 -0.000 0.000 0.292 207 T C 0.960 175.663 174.700 0.005 0.000 1.043 207 T CA -0.230 61.875 62.100 0.009 0.000 1.003 207 T CB 1.889 70.762 68.868 0.008 0.000 1.084 207 T HN -0.079 nan 8.240 nan 0.000 0.483 208 A N 1.630 124.451 122.820 0.001 0.000 1.877 208 A HA 0.276 4.596 4.320 -0.000 0.000 0.216 208 A C 0.994 178.577 177.584 -0.001 0.000 1.186 208 A CA 0.770 52.806 52.037 -0.002 0.000 0.620 208 A CB -0.794 18.204 19.000 -0.004 0.000 0.822 208 A HN 0.780 nan 8.150 nan 0.000 0.443 209 L N -0.422 120.801 121.223 0.000 0.000 2.344 209 L HA 0.395 4.735 4.340 -0.000 0.000 0.272 209 L C -2.537 174.335 176.870 0.003 0.000 1.035 209 L CA -2.328 52.513 54.840 0.001 0.000 0.807 209 L CB 0.844 42.903 42.059 0.001 0.000 1.237 209 L HN -0.011 nan 8.230 nan 0.000 0.442 210 P HA 0.128 nan 4.420 nan 0.000 0.276 210 P C -0.571 176.733 177.300 0.006 0.000 1.253 210 P CA -0.470 62.633 63.100 0.006 0.000 0.766 210 P CB 0.582 32.285 31.700 0.005 0.000 0.845 211 L N 5.676 126.904 121.223 0.008 0.000 2.499 211 L HA 0.050 4.390 4.340 -0.000 0.000 0.273 211 L C -0.296 176.579 176.870 0.008 0.000 1.195 211 L CA 0.101 54.946 54.840 0.008 0.000 0.882 211 L CB 0.355 42.419 42.059 0.009 0.000 1.133 211 L HN 0.108 nan 8.230 nan 0.000 0.483 212 V N 6.545 126.464 119.914 0.007 0.000 2.521 212 V HA 0.461 4.581 4.120 -0.000 0.000 0.286 212 V C 1.205 177.303 176.094 0.008 0.000 1.034 212 V CA 0.951 63.256 62.300 0.007 0.000 1.045 212 V CB 0.121 31.947 31.823 0.006 0.000 0.974 212 V HN 1.099 nan 8.190 nan 0.000 0.480 213 G N 3.807 112.613 108.800 0.009 0.000 2.231 213 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.206 213 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.206 213 G C 0.409 175.316 174.900 0.011 0.000 0.996 213 G CA 0.436 45.542 45.100 0.009 0.000 0.645 213 G HN 1.574 nan 8.290 nan 0.000 0.498 214 V N -2.684 117.237 119.914 0.012 0.000 3.337 214 V HA 0.652 4.772 4.120 -0.000 0.000 0.307 214 V C 1.038 177.140 176.094 0.014 0.000 1.505 214 V CA 1.203 63.512 62.300 0.014 0.000 1.072 214 V CB 0.632 32.465 31.823 0.015 0.000 0.929 214 V HN 0.364 nan 8.190 nan 0.000 0.455 215 S N 0.837 116.545 115.700 0.013 0.000 2.701 215 S HA 0.487 4.957 4.470 -0.000 0.000 0.242 215 S C 0.236 174.844 174.600 0.013 0.000 1.025 215 S CA -0.456 57.752 58.200 0.012 0.000 1.016 215 S CB 0.309 63.516 63.200 0.010 0.000 0.977 215 S HN 0.467 nan 8.310 nan 0.000 0.546 216 R N 1.055 121.562 120.500 0.013 0.000 2.628 216 R HA 0.624 4.964 4.340 -0.000 0.000 0.288 216 R C 0.802 177.111 176.300 0.014 0.000 0.980 216 R CA 0.151 56.259 56.100 0.013 0.000 0.891 216 R CB 1.073 31.379 30.300 0.011 0.000 1.188 216 R HN 0.296 nan 8.270 nan 0.000 0.450 217 G N 2.845 111.655 108.800 0.015 0.000 2.583 217 G HA2 -0.401 3.558 3.960 -0.000 0.000 0.292 217 G HA3 -0.401 3.558 3.960 -0.000 0.000 0.292 217 G C 0.506 175.417 174.900 0.017 0.000 1.203 217 G CA 0.466 45.576 45.100 0.016 0.000 0.987 217 G HN 0.592 nan 8.290 nan 0.000 0.554 218 K N 1.277 121.687 120.400 0.016 0.000 2.555 218 K HA 0.064 4.383 4.320 -0.000 0.000 0.193 218 K C 2.206 178.816 176.600 0.016 0.000 1.032 218 K CA 1.084 57.381 56.287 0.016 0.000 1.004 218 K CB -0.023 32.485 32.500 0.013 0.000 0.804 218 K HN 0.640 nan 8.250 nan 0.000 0.496 219 E N 0.752 120.962 120.200 0.015 0.000 2.204 219 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 219 E C 0.166 176.777 176.600 0.018 0.000 0.989 219 E CA 0.676 57.085 56.400 0.016 0.000 0.824 219 E CB 0.129 29.837 29.700 0.014 0.000 0.756 219 E HN 0.214 nan 8.360 nan 0.000 0.477 220 R N 1.321 121.833 120.500 0.020 0.000 2.410 220 R HA 0.263 4.603 4.340 -0.000 0.000 0.288 220 R C 0.019 176.335 176.300 0.027 0.000 1.051 220 R CA -0.850 55.264 56.100 0.023 0.000 1.021 220 R CB 0.822 31.136 30.300 0.024 0.000 1.032 220 R HN -0.126 nan 8.270 nan 0.000 0.481 221 R N 2.754 123.272 120.500 0.030 0.000 2.590 221 R HA 0.131 4.471 4.340 -0.000 0.000 0.274 221 R C -1.964 174.361 176.300 0.041 0.000 1.061 221 R CA -1.751 54.370 56.100 0.035 0.000 1.081 221 R CB -0.267 30.056 30.300 0.038 0.000 0.984 221 R HN 0.541 nan 8.270 nan 0.000 0.448 222 P HA 0.009 nan 4.420 nan 0.000 0.274 222 P C 0.698 178.047 177.300 0.083 0.000 1.231 222 P CA -0.479 62.659 63.100 0.063 0.000 0.790 222 P CB 0.719 32.458 31.700 0.065 0.000 0.951 223 L N 2.769 124.061 121.223 0.114 0.000 2.265 223 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 223 L C 2.381 179.413 176.870 0.270 0.000 1.117 223 L CA 2.123 57.054 54.840 0.152 0.000 0.782 223 L CB -1.287 40.879 42.059 0.179 0.000 0.914 223 L HN 0.471 nan 8.230 nan 0.000 0.441 224 S N -1.431 114.413 115.700 0.239 0.000 2.392 224 S HA -0.269 4.201 4.470 -0.000 0.000 0.232 224 S C 1.701 176.254 174.600 -0.077 0.000 1.041 224 S CA 1.467 59.742 58.200 0.126 0.000 1.026 224 S CB -0.855 62.422 63.200 0.130 0.000 0.845 224 S HN 0.501 nan 8.310 nan 0.000 0.465 225 D N 2.528 122.929 120.400 0.003 0.000 2.123 225 D HA 0.007 4.646 4.640 -0.000 0.000 0.196 225 D C 2.284 178.593 176.300 0.015 0.000 0.992 225 D CA 1.585 55.593 54.000 0.012 0.000 0.833 225 D CB -0.751 40.081 40.800 0.053 0.000 0.954 225 D HN 0.570 nan 8.370 nan 0.000 0.455 226 A N -0.241 122.587 122.820 0.014 0.000 1.898 226 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 226 A C 2.012 179.590 177.584 -0.010 0.000 1.181 226 A CA 1.091 53.106 52.037 -0.037 0.000 0.620 226 A CB -1.061 17.882 19.000 -0.096 0.000 0.819 226 A HN 0.266 nan 8.150 nan 0.000 0.442 227 Y N 0.028 120.277 120.300 -0.085 0.000 2.165 227 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 227 Y C 2.920 178.745 175.900 -0.126 0.000 1.155 227 Y CA 1.161 59.241 58.100 -0.034 0.000 1.164 227 Y CB -0.551 37.882 38.460 -0.046 0.000 0.978 227 Y HN 0.327 nan 8.280 nan 0.000 0.513 228 A N -0.681 122.014 122.820 -0.208 0.000 1.898 228 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 228 A C 2.280 179.982 177.584 0.197 0.000 1.181 228 A CA 2.131 54.140 52.037 -0.047 0.000 0.620 228 A CB -1.192 17.759 19.000 -0.082 0.000 0.819 228 A HN 0.403 nan 8.150 nan 0.000 0.442 229 T N -0.604 113.987 114.554 0.061 0.000 2.746 229 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 229 T C 1.609 176.288 174.700 -0.035 0.000 1.039 229 T CA 1.477 63.485 62.100 -0.153 0.000 1.142 229 T CB -0.369 68.395 68.868 -0.174 0.000 0.866 229 T HN 0.445 nan 8.240 nan 0.000 0.444 230 F N 2.501 122.365 119.950 -0.142 0.000 2.134 230 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 230 F C 2.419 178.182 175.800 -0.061 0.000 1.097 230 F CA 0.625 58.539 58.000 -0.143 0.000 1.264 230 F CB -1.130 37.796 39.000 -0.124 0.000 1.001 230 F HN 0.156 nan 8.300 nan 0.000 0.479 231 A N 0.436 123.252 122.820 -0.007 0.000 1.902 231 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 231 A C 2.184 179.757 177.584 -0.017 0.000 1.181 231 A CA 1.676 53.684 52.037 -0.047 0.000 0.623 231 A CB -1.353 17.726 19.000 0.132 0.000 0.818 231 A HN 0.460 nan 8.150 nan 0.000 0.443 232 L N -0.848 120.397 121.223 0.037 0.000 2.042 232 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 232 L C 2.331 179.156 176.870 -0.075 0.000 1.076 232 L CA 2.110 56.944 54.840 -0.010 0.000 0.749 232 L CB -0.442 41.520 42.059 -0.162 0.000 0.893 232 L HN 0.321 nan 8.230 nan 0.000 0.432 233 M N -1.622 117.937 119.600 -0.069 0.000 2.200 233 M HA -0.122 4.358 4.480 -0.000 0.000 0.265 233 M C 2.180 178.451 176.300 -0.047 0.000 1.066 233 M CA 1.278 56.554 55.300 -0.040 0.000 1.127 233 M CB -0.857 31.732 32.600 -0.019 0.000 1.379 233 M HN 0.315 nan 8.290 nan 0.000 0.420 234 M N -0.616 118.923 119.600 -0.101 0.000 2.117 234 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 234 M C 2.442 178.649 176.300 -0.155 0.000 1.065 234 M CA 1.502 56.716 55.300 -0.144 0.000 1.114 234 M CB -1.479 30.959 32.600 -0.270 0.000 1.361 234 M HN 0.311 nan 8.290 nan 0.000 0.408 235 S N 0.617 116.199 115.700 -0.198 0.000 2.356 235 S HA -0.073 4.397 4.470 -0.000 0.000 0.223 235 S C 1.955 176.408 174.600 -0.244 0.000 1.032 235 S CA 0.945 58.956 58.200 -0.314 0.000 1.005 235 S CB -0.166 62.774 63.200 -0.434 0.000 0.867 235 S HN 0.394 nan 8.310 nan 0.000 0.449 236 I N 1.121 121.594 120.570 -0.161 0.000 2.179 236 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 236 I C 2.662 178.701 176.117 -0.130 0.000 1.088 236 I CA 1.288 62.509 61.300 -0.132 0.000 1.357 236 I CB -0.512 37.441 38.000 -0.079 0.000 1.051 236 I HN 0.303 nan 8.210 nan 0.000 0.409 237 S N 0.251 115.895 115.700 -0.093 0.000 2.353 237 S HA -0.273 4.197 4.470 -0.000 0.000 0.222 237 S C 1.708 176.240 174.600 -0.115 0.000 1.035 237 S CA 1.991 60.145 58.200 -0.077 0.000 1.025 237 S CB -0.390 62.792 63.200 -0.029 0.000 0.902 237 S HN 0.482 nan 8.310 nan 0.000 0.440 238 D N 0.778 121.105 120.400 -0.123 0.000 2.144 238 D HA -0.012 4.628 4.640 -0.000 0.000 0.200 238 D C 1.950 178.157 176.300 -0.157 0.000 0.978 238 D CA 1.009 54.936 54.000 -0.123 0.000 0.833 238 D CB -0.198 40.534 40.800 -0.114 0.000 0.961 238 D HN 0.229 nan 8.370 nan 0.000 0.470 239 S N -0.672 114.914 115.700 -0.190 0.000 2.423 239 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 239 S C 1.655 176.136 174.600 -0.199 0.000 1.014 239 S CA 0.465 58.542 58.200 -0.205 0.000 0.965 239 S CB 0.019 63.097 63.200 -0.203 0.000 0.785 239 S HN 0.359 nan 8.310 nan 0.000 0.495 240 L N 0.388 121.481 121.223 -0.217 0.000 2.640 240 L HA 0.245 4.585 4.340 -0.000 0.000 0.230 240 L C 1.324 178.054 176.870 -0.233 0.000 1.123 240 L CA 0.282 54.977 54.840 -0.242 0.000 0.900 240 L CB -0.728 41.145 42.059 -0.310 0.000 1.146 240 L HN 0.450 nan 8.230 nan 0.000 0.484 241 G N 1.504 110.192 108.800 -0.187 0.000 2.295 241 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.287 241 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.287 241 G C 0.148 174.938 174.900 -0.184 0.000 1.055 241 G CA 0.841 45.848 45.100 -0.156 0.000 0.922 241 G HN 0.367 nan 8.290 nan 0.000 0.503 242 T N -1.168 113.274 114.554 -0.188 0.000 2.647 242 T HA 0.686 5.036 4.350 -0.000 0.000 0.295 242 T C -0.133 174.522 174.700 -0.074 0.000 1.126 242 T CA 0.311 62.293 62.100 -0.196 0.000 1.040 242 T CB 1.177 69.775 68.868 -0.450 0.000 1.472 242 T HN 1.068 nan 8.240 nan 0.000 0.500 243 N N -1.334 117.367 118.700 0.001 0.000 2.761 243 N HA 0.368 5.108 4.740 -0.000 0.000 0.283 243 N C 1.029 176.627 175.510 0.146 0.000 1.377 243 N CA -0.494 52.596 53.050 0.067 0.000 0.791 243 N CB 0.249 38.778 38.487 0.070 0.000 1.540 243 N HN 0.538 nan 8.380 nan 0.000 0.539 244 C N -1.037 118.368 119.300 0.175 0.000 2.413 244 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 244 C C 2.436 177.600 174.990 0.290 0.000 1.265 244 C CA 1.477 60.657 59.018 0.270 0.000 1.752 244 C CB -1.759 26.160 27.740 0.298 0.000 1.998 244 C HN 0.935 nan 8.230 nan 0.000 0.489 245 T N -1.928 112.753 114.554 0.211 0.000 3.160 245 T HA -0.063 4.287 4.350 -0.000 0.000 0.257 245 T C 1.323 176.121 174.700 0.163 0.000 1.147 245 T CA 0.444 62.639 62.100 0.158 0.000 1.064 245 T CB -0.654 68.276 68.868 0.105 0.000 0.949 245 T HN 0.443 nan 8.240 nan 0.000 0.526 246 F N 0.776 120.752 119.950 0.043 0.000 2.269 246 F HA 0.082 4.609 4.527 -0.000 0.000 0.301 246 F C 1.893 177.688 175.800 -0.008 0.000 1.082 246 F CA 0.158 58.169 58.000 0.018 0.000 1.360 246 F CB -0.155 38.852 39.000 0.012 0.000 1.041 246 F HN 0.327 nan 8.300 nan 0.000 0.512 247 C N -2.036 117.267 119.300 0.006 0.000 3.095 247 C HA 0.262 4.722 4.460 -0.000 0.000 0.472 247 C C 0.214 175.026 174.990 -0.296 0.000 1.348 247 C CA -0.359 58.538 59.018 -0.201 0.000 2.206 247 C CB -0.450 27.160 27.740 -0.217 0.000 3.088 247 C HN 0.140 nan 8.230 nan 0.000 0.599 248 H N 1.328 120.384 119.070 -0.023 0.000 2.524 248 H HA 0.279 4.835 4.556 -0.000 0.000 0.353 248 H C -0.863 174.405 175.328 -0.100 0.000 1.136 248 H CA -0.177 55.833 56.048 -0.063 0.000 1.193 248 H CB 1.026 30.848 29.762 0.099 0.000 1.558 248 H HN 0.113 nan 8.280 nan 0.000 0.515 249 N N 1.403 120.083 118.700 -0.033 0.000 2.401 249 N HA 0.067 4.807 4.740 -0.000 0.000 0.255 249 N C 0.700 176.025 175.510 -0.308 0.000 1.110 249 N CA -0.096 52.885 53.050 -0.116 0.000 0.949 249 N CB 0.972 39.399 38.487 -0.101 0.000 1.110 249 N HN 0.708 nan 8.380 nan 0.000 0.490 250 A N 3.693 126.244 122.820 -0.448 0.000 2.178 250 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 250 A C 1.890 179.040 177.584 -0.723 0.000 1.157 250 A CA 1.080 52.512 52.037 -1.010 0.000 0.689 250 A CB -0.528 18.088 19.000 -0.640 0.000 0.787 250 A HN 0.883 nan 8.150 nan 0.000 0.465 251 Q N -0.617 118.952 119.800 -0.385 0.000 2.133 251 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 251 Q C 0.377 176.211 176.000 -0.276 0.000 0.991 251 Q CA 1.787 57.435 55.803 -0.259 0.000 0.867 251 Q CB -0.088 28.553 28.738 -0.162 0.000 0.911 251 Q HN 0.474 nan 8.270 nan 0.000 0.417 252 T N -0.845 113.519 114.554 -0.316 0.000 3.262 252 T HA 0.275 4.625 4.350 -0.000 0.000 0.336 252 T C -0.223 174.346 174.700 -0.219 0.000 0.911 252 T CA -0.576 61.390 62.100 -0.223 0.000 1.154 252 T CB -0.270 68.528 68.868 -0.118 0.000 1.007 252 T HN 0.186 nan 8.240 nan 0.000 0.488 253 F N 2.209 122.061 119.950 -0.163 0.000 2.202 253 F HA -0.033 4.494 4.527 -0.000 0.000 0.301 253 F C 2.559 178.275 175.800 -0.139 0.000 1.082 253 F CA 1.493 59.343 58.000 -0.249 0.000 1.313 253 F CB 0.138 38.884 39.000 -0.423 0.000 1.024 253 F HN 0.659 nan 8.300 nan 0.000 0.495 254 E N -0.318 119.920 120.200 0.063 0.000 2.435 254 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 254 E C 0.329 176.929 176.600 0.000 0.000 1.029 254 E CA 0.355 56.782 56.400 0.046 0.000 0.865 254 E CB -0.332 29.405 29.700 0.061 0.000 0.833 254 E HN 0.207 nan 8.360 nan 0.000 0.510 255 S N 0.644 116.304 115.700 -0.066 0.000 2.578 255 S HA 0.404 4.874 4.470 -0.000 0.000 0.283 255 S C -0.663 173.827 174.600 -0.182 0.000 1.195 255 S CA -0.855 57.326 58.200 -0.031 0.000 1.050 255 S CB 0.677 63.865 63.200 -0.021 0.000 1.012 255 S HN 0.252 nan 8.310 nan 0.000 0.511 256 W N 0.890 122.183 121.300 -0.011 0.000 2.152 256 W HA 0.621 5.281 4.660 -0.000 0.000 0.632 256 W C 1.395 177.893 176.519 -0.035 0.000 1.359 256 W CA 0.650 57.977 57.345 -0.032 0.000 1.038 256 W CB -0.912 28.510 29.460 -0.062 0.000 3.417 256 W HN 0.977 nan 8.180 nan 0.000 0.752 257 G N 0.750 109.695 108.800 0.242 0.000 2.622 257 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.307 257 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.307 257 G C 0.872 175.806 174.900 0.058 0.000 1.226 257 G CA 0.955 46.119 45.100 0.107 0.000 0.997 257 G HN 0.449 nan 8.290 nan 0.000 0.551 258 K N 0.756 121.166 120.400 0.017 0.000 2.439 258 K HA 0.049 4.369 4.320 -0.000 0.000 0.197 258 K C 1.828 178.413 176.600 -0.026 0.000 1.041 258 K CA 1.005 57.287 56.287 -0.009 0.000 0.970 258 K CB -0.034 32.448 32.500 -0.031 0.000 0.773 258 K HN 0.211 nan 8.250 nan 0.000 0.479 259 K N 0.329 120.708 120.400 -0.036 0.000 2.404 259 K HA 0.155 4.475 4.320 -0.000 0.000 0.194 259 K C 0.168 176.699 176.600 -0.116 0.000 1.023 259 K CA 0.232 56.475 56.287 -0.073 0.000 1.094 259 K CB 0.847 33.297 32.500 -0.083 0.000 0.841 259 K HN -0.116 nan 8.250 nan 0.000 0.523 260 S N 0.316 115.945 115.700 -0.117 0.000 2.570 260 S HA 0.344 4.814 4.470 -0.000 0.000 0.286 260 S C -0.253 174.285 174.600 -0.103 0.000 1.099 260 S CA -0.843 57.237 58.200 -0.201 0.000 0.913 260 S CB 2.234 65.188 63.200 -0.410 0.000 1.085 260 S HN 0.307 nan 8.310 nan 0.000 0.480 261 T N -0.576 113.896 114.554 -0.137 0.000 2.902 261 T HA 0.439 4.789 4.350 -0.000 0.000 0.280 261 T C -2.222 172.449 174.700 -0.049 0.000 0.992 261 T CA -1.845 60.190 62.100 -0.108 0.000 1.015 261 T CB 0.584 69.329 68.868 -0.206 0.000 1.044 261 T HN 0.184 nan 8.240 nan 0.000 0.520 262 P HA -0.085 nan 4.420 nan 0.000 0.219 262 P C 1.408 178.731 177.300 0.039 0.000 1.146 262 P CA 0.929 64.049 63.100 0.033 0.000 0.808 262 P CB 0.014 31.722 31.700 0.012 0.000 0.779 263 Q N -1.050 118.703 119.800 -0.077 0.000 2.167 263 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 263 Q C 2.260 178.289 176.000 0.049 0.000 0.970 263 Q CA 1.169 56.933 55.803 -0.065 0.000 0.855 263 Q CB -0.677 27.830 28.738 -0.385 0.000 0.911 263 Q HN 0.205 nan 8.270 nan 0.000 0.438 264 R N -0.162 120.340 120.500 0.003 0.000 2.081 264 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 264 R C 1.918 178.437 176.300 0.364 0.000 1.131 264 R CA 1.284 57.409 56.100 0.042 0.000 0.960 264 R CB -0.203 29.936 30.300 -0.269 0.000 0.856 264 R HN 0.303 nan 8.270 nan 0.000 0.436 265 A N 0.950 124.046 122.820 0.460 0.000 1.898 265 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 265 A C 2.116 180.035 177.584 0.558 0.000 1.181 265 A CA 1.167 53.489 52.037 0.475 0.000 0.620 265 A CB -0.412 18.777 19.000 0.314 0.000 0.819 265 A HN 0.323 nan 8.150 nan 0.000 0.442 266 I N -0.090 120.759 120.570 0.466 0.000 2.226 266 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 266 I C 2.961 179.444 176.117 0.610 0.000 1.100 266 I CA 1.053 62.660 61.300 0.511 0.000 1.374 266 I CB -0.355 37.789 38.000 0.240 0.000 1.057 266 I HN 0.353 nan 8.210 nan 0.000 0.413 267 A N 0.127 123.213 122.820 0.443 0.000 1.908 267 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 267 A C 2.116 179.894 177.584 0.323 0.000 1.181 267 A CA 1.688 53.938 52.037 0.355 0.000 0.627 267 A CB -1.254 17.880 19.000 0.224 0.000 0.818 267 A HN 0.678 nan 8.150 nan 0.000 0.445 268 W N -0.696 120.716 121.300 0.186 0.000 2.335 268 W HA -0.211 4.449 4.660 -0.000 0.000 0.311 268 W C 1.919 178.423 176.519 -0.026 0.000 1.213 268 W CA 1.916 59.286 57.345 0.043 0.000 1.274 268 W CB -0.445 28.994 29.460 -0.034 0.000 1.148 268 W HN 0.452 nan 8.180 nan 0.000 0.498 269 W N 0.186 121.775 121.300 0.482 0.000 2.374 269 W HA -0.055 4.605 4.660 0.000 0.000 0.288 269 W C 2.615 179.094 176.519 -0.068 0.000 1.218 269 W CA 1.497 59.033 57.345 0.319 0.000 1.245 269 W CB -1.019 28.749 29.460 0.513 0.000 1.126 269 W HN 0.011 nan 8.180 nan 0.000 0.545 270 G N 0.431 109.230 108.800 -0.002 0.000 2.422 270 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 270 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 270 G C 1.385 176.036 174.900 -0.417 0.000 1.146 270 G CA 1.119 45.816 45.100 -0.670 0.000 0.769 270 G HN 0.227 nan 8.290 nan 0.000 0.547 271 I N -0.004 120.388 120.570 -0.297 0.000 2.226 271 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 271 I C 3.016 178.909 176.117 -0.373 0.000 1.100 271 I CA 0.964 62.081 61.300 -0.304 0.000 1.374 271 I CB -0.072 37.742 38.000 -0.311 0.000 1.057 271 I HN 0.009 nan 8.210 nan 0.000 0.413 272 R N 0.082 120.306 120.500 -0.461 0.000 2.075 272 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 272 R C 2.253 178.165 176.300 -0.647 0.000 1.126 272 R CA 1.321 57.184 56.100 -0.395 0.000 0.963 272 R CB -0.532 29.637 30.300 -0.218 0.000 0.858 272 R HN 0.324 nan 8.270 nan 0.000 0.435 273 M N -0.083 118.869 119.600 -1.080 0.000 2.065 273 M HA -0.192 4.288 4.480 -0.000 0.000 0.259 273 M C 1.693 177.525 176.300 -0.779 0.000 1.069 273 M CA 1.770 56.108 55.300 -1.603 0.000 1.110 273 M CB -0.053 31.797 32.600 -1.250 0.000 1.328 273 M HN 0.036 nan 8.290 nan 0.000 0.405 274 V N 0.704 120.327 119.914 -0.485 0.000 2.343 274 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 274 V C 2.336 178.327 176.094 -0.173 0.000 1.051 274 V CA 2.055 64.201 62.300 -0.257 0.000 1.036 274 V CB -0.816 30.910 31.823 -0.162 0.000 0.654 274 V HN 0.512 nan 8.190 nan 0.000 0.451 275 R N -0.151 120.237 120.500 -0.188 0.000 2.081 275 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 275 R C 2.158 178.434 176.300 -0.040 0.000 1.131 275 R CA 1.860 57.894 56.100 -0.110 0.000 0.960 275 R CB -0.484 29.747 30.300 -0.115 0.000 0.856 275 R HN 0.554 nan 8.270 nan 0.000 0.436 276 D N 0.691 121.069 120.400 -0.037 0.000 2.097 276 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 276 D C 1.861 178.290 176.300 0.215 0.000 0.989 276 D CA 1.169 55.257 54.000 0.146 0.000 0.827 276 D CB -0.032 40.957 40.800 0.315 0.000 0.966 276 D HN 0.089 nan 8.370 nan 0.000 0.456 277 L N 0.105 121.376 121.223 0.080 0.000 2.012 277 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 277 L C 2.291 179.264 176.870 0.171 0.000 1.073 277 L CA 1.221 56.134 54.840 0.123 0.000 0.748 277 L CB -0.625 41.395 42.059 -0.065 0.000 0.891 277 L HN 0.121 nan 8.230 nan 0.000 0.431 278 N N -0.232 118.519 118.700 0.085 0.000 2.109 278 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 278 N C 1.915 177.470 175.510 0.075 0.000 1.034 278 N CA 1.393 54.493 53.050 0.083 0.000 0.846 278 N CB -0.219 38.306 38.487 0.064 0.000 1.010 278 N HN 0.300 nan 8.380 nan 0.000 0.425 279 M N 0.361 119.994 119.600 0.055 0.000 2.175 279 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 279 M C 0.646 176.961 176.300 0.024 0.000 1.063 279 M CA 1.170 56.489 55.300 0.031 0.000 1.119 279 M CB -0.038 32.574 32.600 0.021 0.000 1.377 279 M HN 0.086 nan 8.290 nan 0.000 0.415 280 N N -1.763 116.963 118.700 0.043 0.000 2.250 280 N HA 0.088 4.828 4.740 -0.000 0.000 0.190 280 N C 0.540 175.856 175.510 -0.324 0.000 1.116 280 N CA 0.680 53.654 53.050 -0.126 0.000 0.881 280 N CB 0.616 39.014 38.487 -0.147 0.000 1.006 280 N HN 0.376 nan 8.380 nan 0.000 0.491 281 Y N -0.416 119.914 120.300 0.051 0.000 2.723 281 Y HA 0.340 4.890 4.550 -0.000 0.000 0.272 281 Y C 1.895 177.822 175.900 0.044 0.000 1.142 281 Y CA -0.113 58.019 58.100 0.053 0.000 1.217 281 Y CB 0.439 38.935 38.460 0.060 0.000 1.391 281 Y HN -0.186 nan 8.280 nan 0.000 0.479 282 L N -0.805 120.534 121.223 0.194 0.000 2.200 282 L HA 0.137 4.477 4.340 -0.000 0.000 0.200 282 L C 2.553 179.469 176.870 0.076 0.000 1.072 282 L CA 0.956 55.865 54.840 0.116 0.000 0.787 282 L CB -0.621 41.488 42.059 0.083 0.000 0.957 282 L HN 0.166 nan 8.230 nan 0.000 0.459 283 A N 0.934 123.794 122.820 0.066 0.000 1.908 283 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 283 A C -0.220 177.386 177.584 0.036 0.000 1.181 283 A CA 1.732 53.797 52.037 0.047 0.000 0.627 283 A CB -1.878 17.145 19.000 0.039 0.000 0.818 283 A HN 0.280 nan 8.150 nan 0.000 0.445 284 P HA -0.067 nan 4.420 nan 0.000 0.228 284 P C 1.017 178.336 177.300 0.032 0.000 1.151 284 P CA 0.610 63.722 63.100 0.021 0.000 0.770 284 P CB -0.140 31.562 31.700 0.003 0.000 0.786 285 L N -0.144 121.107 121.223 0.047 0.000 2.551 285 L HA -0.097 4.243 4.340 -0.000 0.000 0.228 285 L C 2.030 178.920 176.870 0.035 0.000 1.153 285 L CA 0.659 55.532 54.840 0.055 0.000 0.851 285 L CB -0.895 41.210 42.059 0.076 0.000 0.959 285 L HN 0.146 nan 8.230 nan 0.000 0.451 286 N N 1.246 119.961 118.700 0.025 0.000 2.289 286 N HA -0.195 4.545 4.740 -0.000 0.000 0.184 286 N C 1.626 177.135 175.510 -0.001 0.000 1.016 286 N CA 1.499 54.556 53.050 0.011 0.000 0.872 286 N CB -0.335 38.162 38.487 0.017 0.000 0.973 286 N HN 0.238 nan 8.380 nan 0.000 0.433 287 A N -0.282 122.542 122.820 0.007 0.000 2.119 287 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 287 A C 2.001 179.588 177.584 0.005 0.000 1.153 287 A CA 1.087 53.126 52.037 0.004 0.000 0.692 287 A CB -0.277 18.730 19.000 0.011 0.000 0.799 287 A HN 0.385 nan 8.150 nan 0.000 0.458 288 S N -1.055 114.653 115.700 0.014 0.000 2.512 288 S HA 0.364 4.834 4.470 -0.000 0.000 0.216 288 S C 0.411 174.998 174.600 -0.022 0.000 1.006 288 S CA -0.315 57.904 58.200 0.031 0.000 0.915 288 S CB 0.016 63.264 63.200 0.081 0.000 0.824 288 S HN 0.404 nan 8.310 nan 0.000 0.497 289 L N 2.995 124.164 121.223 -0.090 0.000 2.375 289 L HA 0.449 4.789 4.340 -0.000 0.000 0.268 289 L C -2.195 174.481 176.870 -0.325 0.000 1.058 289 L CA -2.385 52.294 54.840 -0.269 0.000 0.803 289 L CB 0.434 42.413 42.059 -0.133 0.000 1.212 289 L HN -0.022 nan 8.230 nan 0.000 0.451 290 P HA 0.054 nan 4.420 nan 0.000 0.272 290 P C 0.053 177.254 177.300 -0.164 0.000 1.223 290 P CA -0.314 62.596 63.100 -0.317 0.000 0.784 290 P CB 1.023 32.504 31.700 -0.365 0.000 0.923 291 A N 2.555 125.316 122.820 -0.099 0.000 1.978 291 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 291 A C 2.199 179.754 177.584 -0.047 0.000 1.170 291 A CA 2.279 54.281 52.037 -0.059 0.000 0.636 291 A CB -1.682 17.292 19.000 -0.044 0.000 0.810 291 A HN 0.682 nan 8.150 nan 0.000 0.448 292 S N -0.904 114.768 115.700 -0.048 0.000 2.442 292 S HA -0.114 4.356 4.470 -0.000 0.000 0.236 292 S C 1.768 176.363 174.600 -0.009 0.000 1.007 292 S CA 0.985 59.170 58.200 -0.026 0.000 0.965 292 S CB -0.287 62.907 63.200 -0.011 0.000 0.773 292 S HN 0.494 nan 8.310 nan 0.000 0.504 293 R N 0.638 121.131 120.500 -0.011 0.000 2.276 293 R HA 0.392 4.732 4.340 -0.000 0.000 0.196 293 R C 0.456 176.814 176.300 0.098 0.000 0.961 293 R CA 0.044 56.170 56.100 0.044 0.000 1.024 293 R CB -0.567 29.741 30.300 0.013 0.000 0.940 293 R HN 0.471 nan 8.270 nan 0.000 0.480 294 L N -0.156 121.098 121.223 0.052 0.000 2.379 294 L HA 0.354 4.694 4.340 -0.000 0.000 0.269 294 L C 1.211 178.123 176.870 0.070 0.000 1.084 294 L CA -0.621 54.269 54.840 0.084 0.000 0.802 294 L CB 1.046 43.122 42.059 0.028 0.000 1.175 294 L HN 0.037 nan 8.230 nan 0.000 0.448 295 G N 0.693 109.579 108.800 0.144 0.000 2.621 295 G HA2 0.160 4.120 3.960 -0.000 0.000 0.271 295 G HA3 0.160 4.120 3.960 -0.000 0.000 0.271 295 G C 0.647 175.530 174.900 -0.029 0.000 1.236 295 G CA -0.506 44.592 45.100 -0.003 0.000 0.958 295 G HN 0.714 nan 8.290 nan 0.000 0.512 296 R N -0.812 119.649 120.500 -0.066 0.000 2.328 296 R HA -0.039 4.301 4.340 -0.000 0.000 0.207 296 R C 1.579 177.865 176.300 -0.024 0.000 1.056 296 R CA 0.783 56.852 56.100 -0.052 0.000 1.016 296 R CB 0.095 30.354 30.300 -0.068 0.000 0.872 296 R HN 0.542 nan 8.270 nan 0.000 0.471 297 Q N -0.603 119.197 119.800 -0.000 0.000 2.188 297 Q HA 0.164 4.504 4.340 -0.000 0.000 0.212 297 Q C 0.481 176.489 176.000 0.014 0.000 0.846 297 Q CA 0.217 56.023 55.803 0.005 0.000 0.989 297 Q CB 1.416 30.162 28.738 0.014 0.000 1.114 297 Q HN 0.439 nan 8.270 nan 0.000 0.488 298 G N 2.096 110.905 108.800 0.015 0.000 2.143 298 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 298 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 298 G C -0.019 174.903 174.900 0.036 0.000 0.991 298 G CA 0.438 45.548 45.100 0.017 0.000 0.689 298 G HN 0.446 nan 8.290 nan 0.000 0.522 299 E N 0.534 120.773 120.200 0.065 0.000 2.343 299 E HA 0.660 5.010 4.350 -0.000 0.000 0.269 299 E C 0.435 177.090 176.600 0.092 0.000 1.047 299 E CA -0.059 56.388 56.400 0.079 0.000 0.874 299 E CB 1.459 31.221 29.700 0.103 0.000 1.033 299 E HN 0.977 nan 8.360 nan 0.000 0.409 300 A N 3.831 126.684 122.820 0.055 0.000 2.351 300 A HA 0.428 4.748 4.320 -0.000 0.000 0.257 300 A C -2.191 175.364 177.584 -0.047 0.000 1.087 300 A CA -1.383 50.673 52.037 0.031 0.000 0.798 300 A CB -0.311 18.704 19.000 0.024 0.000 1.033 300 A HN 0.527 nan 8.150 nan 0.000 0.488 301 P HA 0.204 nan 4.420 nan 0.000 0.268 301 P C -0.509 176.631 177.300 -0.266 0.000 1.204 301 P CA 0.304 63.126 63.100 -0.464 0.000 0.768 301 P CB 0.495 31.920 31.700 -0.458 0.000 0.842 302 Q N 0.691 120.315 119.800 -0.294 0.000 2.633 302 Q HA 0.775 5.115 4.340 -0.000 0.000 0.292 302 Q C -0.838 175.070 176.000 -0.155 0.000 1.089 302 Q CA -1.213 54.529 55.803 -0.101 0.000 0.811 302 Q CB 2.146 30.966 28.738 0.136 0.000 1.472 302 Q HN 0.441 nan 8.270 nan 0.000 0.464 303 A N 0.926 123.739 122.820 -0.013 0.000 2.312 303 A HA 0.616 4.936 4.320 -0.000 0.000 0.328 303 A C -1.085 176.551 177.584 0.087 0.000 1.158 303 A CA -0.370 51.652 52.037 -0.026 0.000 0.821 303 A CB 0.623 19.605 19.000 -0.028 0.000 1.170 303 A HN 0.733 nan 8.150 nan 0.000 0.490 304 D N -0.611 119.817 120.400 0.047 0.000 2.758 304 D HA 0.296 4.936 4.640 -0.000 0.000 0.262 304 D C 0.887 177.219 176.300 0.053 0.000 1.113 304 D CA -0.093 53.988 54.000 0.135 0.000 1.114 304 D CB 0.110 41.041 40.800 0.218 0.000 1.363 304 D HN 0.264 nan 8.370 nan 0.000 0.617 305 C N -0.794 118.526 119.300 0.033 0.000 2.425 305 C HA 0.013 4.473 4.460 -0.000 0.000 0.277 305 C C 2.504 177.511 174.990 0.028 0.000 1.280 305 C CA 0.835 59.858 59.018 0.007 0.000 1.744 305 C CB -1.150 26.530 27.740 -0.100 0.000 1.989 305 C HN 0.617 nan 8.230 nan 0.000 0.491 306 R N 0.958 121.433 120.500 -0.041 0.000 2.148 306 R HA -0.126 4.214 4.340 -0.000 0.000 0.227 306 R C 2.000 178.237 176.300 -0.106 0.000 1.103 306 R CA 1.654 57.676 56.100 -0.130 0.000 0.983 306 R CB -0.396 29.776 30.300 -0.214 0.000 0.874 306 R HN 0.535 nan 8.270 nan 0.000 0.451 307 T N -0.322 114.219 114.554 -0.022 0.000 2.699 307 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 307 T C 1.848 176.514 174.700 -0.056 0.000 1.036 307 T CA 1.642 63.734 62.100 -0.014 0.000 1.147 307 T CB -0.271 68.568 68.868 -0.048 0.000 0.862 307 T HN 0.414 nan 8.240 nan 0.000 0.446 308 C N -0.206 119.061 119.300 -0.055 0.000 2.541 308 C HA 0.139 4.599 4.460 -0.000 0.000 0.284 308 C C 2.614 177.503 174.990 -0.169 0.000 1.341 308 C CA -0.299 58.644 59.018 -0.126 0.000 1.732 308 C CB -0.908 26.752 27.740 -0.134 0.000 2.126 308 C HN 0.617 nan 8.230 nan 0.000 0.505 309 H N 0.669 119.663 119.070 -0.127 0.000 2.395 309 H HA -0.042 4.514 4.556 0.000 0.000 0.299 309 H C 0.647 175.848 175.328 -0.210 0.000 1.070 309 H CA 0.921 56.877 56.048 -0.153 0.000 1.356 309 H CB -0.256 29.425 29.762 -0.136 0.000 1.401 309 H HN 0.582 nan 8.280 nan 0.000 0.524 310 Q N -0.652 119.045 119.800 -0.171 0.000 2.435 310 Q HA -0.225 4.115 4.340 -0.000 0.000 0.312 310 Q C 0.747 176.604 176.000 -0.238 0.000 1.333 310 Q CA 0.331 55.929 55.803 -0.343 0.000 0.883 310 Q CB -1.819 26.788 28.738 -0.219 0.000 1.170 310 Q HN 0.844 nan 8.270 nan 0.000 0.443 311 G N -2.357 106.320 108.800 -0.205 0.000 2.141 311 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.231 311 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.231 311 G C 0.001 174.800 174.900 -0.170 0.000 0.984 311 G CA -0.081 44.920 45.100 -0.165 0.000 0.660 311 G HN 0.455 nan 8.290 nan 0.000 0.525 312 V N 0.374 120.172 119.914 -0.192 0.000 2.789 312 V HA 0.615 4.735 4.120 -0.000 0.000 0.311 312 V C 1.537 177.530 176.094 -0.168 0.000 1.073 312 V CA 0.144 62.249 62.300 -0.325 0.000 0.921 312 V CB 1.600 33.051 31.823 -0.621 0.000 1.009 312 V HN 0.607 nan 8.190 nan 0.000 0.426 313 T N 0.201 114.614 114.554 -0.235 0.000 2.867 313 T HA 0.030 4.380 4.350 -0.000 0.000 0.268 313 T C 0.563 175.335 174.700 0.121 0.000 1.057 313 T CA 0.869 62.887 62.100 -0.137 0.000 1.136 313 T CB -0.060 68.576 68.868 -0.387 0.000 0.874 313 T HN 0.542 nan 8.240 nan 0.000 0.466 314 K N 2.122 122.509 120.400 -0.022 0.000 2.292 314 K HA 0.458 4.778 4.320 -0.000 0.000 0.257 314 K C -3.092 173.373 176.600 -0.225 0.000 0.940 314 K CA -2.698 53.555 56.287 -0.057 0.000 0.811 314 K CB 1.895 34.381 32.500 -0.024 0.000 1.120 314 K HN -0.001 nan 8.250 nan 0.000 0.428 315 P HA -0.026 nan 4.420 nan 0.000 0.262 315 P C -0.305 176.914 177.300 -0.135 0.000 1.182 315 P CA 0.175 63.073 63.100 -0.336 0.000 0.761 315 P CB 0.304 31.765 31.700 -0.397 0.000 0.795 316 L N 2.484 123.675 121.223 -0.053 0.000 3.843 316 L HA -0.254 4.086 4.340 -0.000 0.000 0.411 316 L C 0.106 177.159 176.870 0.305 0.000 1.205 316 L CA 0.172 55.109 54.840 0.161 0.000 0.945 316 L CB -2.469 39.685 42.059 0.157 0.000 1.929 316 L HN 0.428 nan 8.230 nan 0.000 0.934 317 F N -1.092 118.874 119.950 0.026 0.000 3.100 317 F HA -0.200 4.327 4.527 -0.000 0.000 0.284 317 F C 1.650 177.475 175.800 0.042 0.000 0.875 317 F CA 1.848 59.870 58.000 0.036 0.000 1.039 317 F CB -1.838 37.186 39.000 0.040 0.000 1.111 317 F HN 0.485 nan 8.300 nan 0.000 0.575 318 G N -1.519 107.357 108.800 0.127 0.000 2.157 318 G HA2 0.078 4.038 3.960 -0.000 0.000 0.239 318 G HA3 0.078 4.038 3.960 -0.000 0.000 0.239 318 G C 0.409 175.379 174.900 0.117 0.000 0.982 318 G CA -0.056 45.102 45.100 0.097 0.000 0.650 318 G HN 1.599 nan 8.290 nan 0.000 0.527 319 A N -0.232 122.689 122.820 0.169 0.000 2.531 319 A HA 0.632 4.952 4.320 -0.000 0.000 0.236 319 A C 0.766 178.451 177.584 0.170 0.000 1.062 319 A CA 1.512 53.657 52.037 0.180 0.000 0.760 319 A CB 0.609 19.794 19.000 0.309 0.000 0.995 319 A HN 1.737 nan 8.150 nan 0.000 0.501 320 S N 0.455 116.209 115.700 0.090 0.000 2.549 320 S HA 0.667 5.137 4.470 -0.000 0.000 0.280 320 S C 0.044 174.658 174.600 0.022 0.000 1.109 320 S CA -0.829 57.418 58.200 0.079 0.000 0.905 320 S CB 0.929 64.163 63.200 0.056 0.000 1.081 320 S HN 0.627 nan 8.310 nan 0.000 0.477 321 R N 2.891 123.435 120.500 0.074 0.000 2.600 321 R HA 0.217 4.557 4.340 -0.000 0.000 0.392 321 R C 1.115 177.528 176.300 0.187 0.000 1.032 321 R CA -0.204 55.978 56.100 0.136 0.000 1.139 321 R CB -0.605 29.864 30.300 0.282 0.000 1.400 321 R HN 0.621 nan 8.270 nan 0.000 0.566 322 L N 1.478 122.771 121.223 0.116 0.000 2.017 322 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 322 L C 1.862 178.784 176.870 0.087 0.000 1.073 322 L CA 1.980 56.885 54.840 0.108 0.000 0.745 322 L CB -0.014 42.086 42.059 0.069 0.000 0.894 322 L HN -0.003 nan 8.230 nan 0.000 0.432 323 K N -0.701 119.725 120.400 0.044 0.000 2.288 323 K HA -0.100 4.220 4.320 -0.000 0.000 0.201 323 K C 1.543 178.122 176.600 -0.035 0.000 1.048 323 K CA 1.176 57.468 56.287 0.009 0.000 0.956 323 K CB -0.135 32.362 32.500 -0.006 0.000 0.746 323 K HN 0.434 nan 8.250 nan 0.000 0.461 324 D N -0.332 120.027 120.400 -0.069 0.000 2.194 324 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 324 D C 0.002 176.003 176.300 -0.499 0.000 0.964 324 D CA 1.155 54.977 54.000 -0.297 0.000 0.846 324 D CB 0.257 40.853 40.800 -0.340 0.000 0.962 324 D HN 0.211 nan 8.370 nan 0.000 0.490 325 Y N 0.070 120.429 120.300 0.097 0.000 2.584 325 Y HA 0.232 4.782 4.550 -0.000 0.000 0.358 325 Y C -1.755 174.204 175.900 0.098 0.000 1.028 325 Y CA -1.850 56.322 58.100 0.121 0.000 1.148 325 Y CB 1.448 40.046 38.460 0.230 0.000 1.126 325 Y HN -0.112 nan 8.280 nan 0.000 0.658 326 P HA -0.201 nan 4.420 nan 0.000 0.225 326 P C 1.095 178.470 177.300 0.126 0.000 1.148 326 P CA 1.368 64.536 63.100 0.113 0.000 0.779 326 P CB 0.412 32.152 31.700 0.066 0.000 0.780 327 E N 0.650 120.943 120.200 0.156 0.000 2.338 327 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 327 E C 1.578 178.264 176.600 0.143 0.000 1.007 327 E CA 0.755 57.242 56.400 0.146 0.000 0.849 327 E CB -0.967 28.828 29.700 0.158 0.000 0.774 327 E HN 0.349 nan 8.360 nan 0.000 0.506 328 L N 0.411 121.732 121.223 0.164 0.000 2.592 328 L HA 0.283 4.623 4.340 -0.000 0.000 0.227 328 L C 0.941 177.872 176.870 0.101 0.000 1.127 328 L CA 0.280 55.199 54.840 0.131 0.000 0.884 328 L CB -0.079 42.068 42.059 0.145 0.000 1.065 328 L HN 0.276 nan 8.230 nan 0.000 0.457 329 G N 0.586 109.445 108.800 0.097 0.000 2.515 329 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.686 329 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.686 329 G C -3.096 171.845 174.900 0.068 0.000 1.274 329 G CA -1.138 44.007 45.100 0.074 0.000 0.874 329 G HN -0.138 nan 8.290 nan 0.000 0.631 330 P HA 0.467 nan 4.420 nan 0.000 0.275 330 P C -0.207 177.118 177.300 0.041 0.000 1.227 330 P CA -0.283 62.841 63.100 0.040 0.000 0.781 330 P CB 0.902 32.616 31.700 0.024 0.000 0.906 331 I N 1.489 122.083 120.570 0.040 0.000 2.315 331 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 331 I C 1.286 177.421 176.117 0.030 0.000 1.006 331 I CA -0.726 60.600 61.300 0.043 0.000 1.265 331 I CB 0.205 38.236 38.000 0.052 0.000 1.387 331 I HN 0.408 nan 8.210 nan 0.000 0.475 332 K N 0.000 120.417 120.400 0.028 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.299 56.287 0.020 0.000 0.838 332 K CB 0.000 32.511 32.500 0.018 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543