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 1xpk_1_D DATA FIRST_RESID 2 DATA SEQUENCE TIGIDKINFY VPKYYVDMAK LAEARQVDPN KFLIGIGQTE MAVSPVNQDI DATA SEQUENCE VSMGANAAKD IITDEDKKKI GMVIVATESA VDAAKAAAVQ IHNLLGIQPF DATA SEQUENCE ARCFEMKEAC YAATPAIQLA KDYLATRPNE KVLVIATDTA RYGLNSGGEP DATA SEQUENCE TQGAGAVAMV IAHNPSILAL NEDAVAYTED VYDFWRPTGH KYPLVDGALS DATA SEQUENCE KDAYIRSFQQ SWNEYAKRQG KSLADFASLC FHVPFTKMGK KALESIIDNA DATA SEQUENCE DETTQERLRS GYEDAVDYNR YVGNIYTGSL YLSLISLLEN RDLQAGETIG DATA SEQUENCE LFSYGSGSVG EFYSATLVEG YKDHLDQAAH KALLNNRTEV SVDAYETFFK DATA SEQUENCE RFDDVEFDEE QDAVHEDRHI FYLSNIENNV REYHRPE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.125 62.100 0.041 0.000 1.349 2 T CB 0.000 68.887 68.868 0.032 0.000 0.612 3 I N 0.414 120.949 120.570 -0.059 0.000 2.656 3 I HA 0.756 4.926 4.170 0.000 0.000 0.292 3 I C 0.537 176.608 176.117 -0.077 0.000 1.144 3 I CA -0.506 60.703 61.300 -0.151 0.000 1.038 3 I CB 1.943 39.788 38.000 -0.259 0.000 1.244 3 I HN 1.295 nan 8.210 nan 0.000 0.420 4 G N 5.248 114.008 108.800 -0.066 0.000 2.450 4 G HA2 0.455 4.415 3.960 0.000 0.000 0.273 4 G HA3 0.455 4.415 3.960 0.000 0.000 0.273 4 G C -1.417 173.471 174.900 -0.021 0.000 1.221 4 G CA -0.733 44.350 45.100 -0.029 0.000 0.900 4 G HN 0.389 nan 8.290 nan 0.000 0.483 5 I N 1.520 122.093 120.570 0.004 0.000 2.322 5 I HA 0.217 4.387 4.170 0.000 0.000 0.292 5 I C 0.666 176.794 176.117 0.018 0.000 1.060 5 I CA -0.002 61.306 61.300 0.013 0.000 1.309 5 I CB 1.537 39.561 38.000 0.041 0.000 1.415 5 I HN 0.629 nan 8.210 nan 0.000 0.492 6 D N 5.059 125.468 120.400 0.014 0.000 2.259 6 D HA 0.050 4.690 4.640 0.000 0.000 0.216 6 D C 0.175 176.500 176.300 0.042 0.000 0.961 6 D CA 1.290 55.294 54.000 0.008 0.000 0.878 6 D CB 0.594 41.400 40.800 0.009 0.000 1.009 6 D HN 0.172 nan 8.370 nan 0.000 0.490 7 K N 0.202 120.640 120.400 0.063 0.000 2.469 7 K HA 0.498 4.819 4.320 0.000 0.000 0.254 7 K C -1.154 175.507 176.600 0.101 0.000 0.939 7 K CA -0.728 55.619 56.287 0.099 0.000 0.812 7 K CB 2.693 35.246 32.500 0.089 0.000 1.301 7 K HN 0.116 nan 8.250 nan 0.000 0.433 8 I N 1.212 121.869 120.570 0.145 0.000 2.775 8 I HA 0.443 4.613 4.170 0.000 0.000 0.295 8 I C -1.829 174.425 176.117 0.228 0.000 1.287 8 I CA -0.410 60.987 61.300 0.162 0.000 1.029 8 I CB 2.372 40.475 38.000 0.172 0.000 1.282 8 I HN 0.729 nan 8.210 nan 0.000 0.426 9 N N 4.616 123.451 118.700 0.227 0.000 2.859 9 N HA 0.608 5.348 4.740 0.000 0.000 0.250 9 N C -1.839 173.834 175.510 0.272 0.000 1.341 9 N CA -0.481 52.734 53.050 0.275 0.000 0.881 9 N CB 1.642 40.259 38.487 0.216 0.000 1.516 9 N HN 0.477 nan 8.380 nan 0.000 0.503 10 F N -0.049 119.935 119.950 0.056 0.000 2.640 10 F HA 0.807 5.334 4.527 0.000 0.000 0.324 10 F C -1.724 174.160 175.800 0.140 0.000 1.077 10 F CA -0.938 57.096 58.000 0.057 0.000 0.965 10 F CB 1.239 40.224 39.000 -0.026 0.000 1.351 10 F HN 0.453 nan 8.300 nan 0.000 0.487 11 Y N 1.820 122.202 120.300 0.137 0.000 2.513 11 Y HA 0.670 5.220 4.550 0.000 0.000 0.340 11 Y C -1.765 174.241 175.900 0.175 0.000 1.055 11 Y CA -1.159 56.955 58.100 0.023 0.000 1.020 11 Y CB 1.989 40.471 38.460 0.037 0.000 1.301 11 Y HN 0.870 nan 8.280 nan 0.000 0.453 12 V N 3.132 122.656 119.914 -0.650 0.000 3.007 12 V HA 0.796 4.916 4.120 0.000 0.000 0.311 12 V C -2.837 172.819 176.094 -0.729 0.000 1.120 12 V CA -2.565 59.507 62.300 -0.382 0.000 0.980 12 V CB 1.753 33.524 31.823 -0.087 0.000 1.033 12 V HN 0.686 nan 8.190 nan 0.000 0.429 13 P HA 0.135 nan 4.420 nan 0.000 0.270 13 P C 0.179 177.338 177.300 -0.236 0.000 1.227 13 P CA -0.185 62.801 63.100 -0.190 0.000 0.788 13 P CB 0.600 32.291 31.700 -0.014 0.000 0.926 14 K N -0.280 119.953 120.400 -0.279 0.000 2.525 14 K HA -0.008 4.312 4.320 0.000 0.000 0.192 14 K C -0.276 176.083 176.600 -0.402 0.000 1.029 14 K CA 0.660 56.723 56.287 -0.374 0.000 1.029 14 K CB -0.366 31.841 32.500 -0.490 0.000 0.814 14 K HN 0.322 nan 8.250 nan 0.000 0.503 15 Y N 0.808 121.084 120.300 -0.041 0.000 2.468 15 Y HA 0.385 4.935 4.550 0.000 0.000 0.342 15 Y C -0.523 175.393 175.900 0.027 0.000 1.021 15 Y CA -1.684 56.376 58.100 -0.067 0.000 1.079 15 Y CB 1.378 39.680 38.460 -0.263 0.000 1.226 15 Y HN 0.098 nan 8.280 nan 0.000 0.460 16 Y N -0.351 120.026 120.300 0.127 0.000 2.544 16 Y HA 0.739 5.290 4.550 0.000 0.000 0.342 16 Y C -2.064 173.858 175.900 0.036 0.000 1.062 16 Y CA -1.611 56.517 58.100 0.047 0.000 1.023 16 Y CB 0.950 39.427 38.460 0.029 0.000 1.308 16 Y HN 0.508 nan 8.280 nan 0.000 0.457 17 V N 3.332 123.247 119.914 0.002 0.000 2.513 17 V HA 0.360 4.480 4.120 0.000 0.000 0.299 17 V C -0.611 175.520 176.094 0.061 0.000 1.035 17 V CA -0.515 61.724 62.300 -0.101 0.000 0.889 17 V CB 1.469 33.127 31.823 -0.274 0.000 0.988 17 V HN 0.997 nan 8.190 nan 0.000 0.440 18 D N 6.357 126.798 120.400 0.068 0.000 2.383 18 D HA 0.069 4.709 4.640 0.000 0.000 0.252 18 D C 1.065 177.408 176.300 0.073 0.000 1.166 18 D CA -0.456 53.631 54.000 0.145 0.000 0.879 18 D CB 1.449 42.332 40.800 0.139 0.000 1.164 18 D HN 0.560 nan 8.370 nan 0.000 0.462 19 M N 3.509 123.158 119.600 0.082 0.000 2.279 19 M HA -0.133 4.347 4.480 0.000 0.000 0.264 19 M C 2.027 178.442 176.300 0.191 0.000 1.062 19 M CA 0.833 56.200 55.300 0.112 0.000 1.099 19 M CB -1.265 31.385 32.600 0.084 0.000 1.394 19 M HN 0.565 nan 8.290 nan 0.000 0.426 20 A N 0.268 123.156 122.820 0.113 0.000 1.898 20 A HA -0.138 4.182 4.320 0.000 0.000 0.216 20 A C 2.252 179.862 177.584 0.043 0.000 1.181 20 A CA 1.275 53.350 52.037 0.063 0.000 0.620 20 A CB -0.331 18.696 19.000 0.045 0.000 0.819 20 A HN 0.292 nan 8.150 nan 0.000 0.442 21 K N -0.585 119.845 120.400 0.051 0.000 2.097 21 K HA -0.084 4.236 4.320 0.000 0.000 0.206 21 K C 1.852 178.476 176.600 0.041 0.000 1.049 21 K CA 1.141 57.448 56.287 0.033 0.000 0.933 21 K CB -0.709 31.807 32.500 0.028 0.000 0.717 21 K HN 0.461 nan 8.250 nan 0.000 0.442 22 L N 1.094 122.359 121.223 0.070 0.000 2.093 22 L HA -0.018 4.322 4.340 0.000 0.000 0.208 22 L C 2.158 179.129 176.870 0.167 0.000 1.085 22 L CA 1.638 56.541 54.840 0.104 0.000 0.755 22 L CB -0.683 41.420 42.059 0.074 0.000 0.904 22 L HN 0.114 nan 8.230 nan 0.000 0.435 23 A N -0.635 122.260 122.820 0.125 0.000 1.902 23 A HA -0.219 4.101 4.320 0.000 0.000 0.217 23 A C 2.115 179.617 177.584 -0.137 0.000 1.181 23 A CA 1.807 53.717 52.037 -0.211 0.000 0.623 23 A CB -0.565 18.131 19.000 -0.508 0.000 0.818 23 A HN 0.616 nan 8.150 nan 0.000 0.443 24 E N -0.173 119.986 120.200 -0.068 0.000 2.017 24 E HA -0.115 4.235 4.350 0.000 0.000 0.193 24 E C 2.285 178.869 176.600 -0.028 0.000 0.997 24 E CA 1.025 57.394 56.400 -0.051 0.000 0.804 24 E CB -0.368 29.315 29.700 -0.028 0.000 0.757 24 E HN 0.577 nan 8.360 nan 0.000 0.448 25 A N 1.217 124.037 122.820 0.001 0.000 2.131 25 A HA -0.161 4.159 4.320 0.000 0.000 0.220 25 A C 1.823 179.414 177.584 0.011 0.000 1.158 25 A CA 1.156 53.201 52.037 0.014 0.000 0.665 25 A CB -0.216 18.807 19.000 0.038 0.000 0.795 25 A HN 0.021 nan 8.150 nan 0.000 0.460 26 R N -1.726 118.779 120.500 0.008 0.000 2.362 26 R HA 0.256 4.597 4.340 0.000 0.000 0.227 26 R C 0.871 177.150 176.300 -0.035 0.000 0.905 26 R CA 0.942 57.047 56.100 0.007 0.000 1.067 26 R CB -0.880 29.459 30.300 0.065 0.000 1.078 26 R HN 0.880 nan 8.270 nan 0.000 0.516 27 Q N -0.066 119.702 119.800 -0.054 0.000 2.453 27 Q HA -0.125 4.215 4.340 0.000 0.000 0.330 27 Q C -0.142 175.796 176.000 -0.103 0.000 1.417 27 Q CA 1.088 56.850 55.803 -0.068 0.000 0.902 27 Q CB -3.029 25.682 28.738 -0.045 0.000 1.154 27 Q HN 0.371 nan 8.270 nan 0.000 0.395 28 V N -3.047 116.766 119.914 -0.168 0.000 3.147 28 V HA 0.860 4.980 4.120 0.000 0.000 0.306 28 V C -0.253 175.667 176.094 -0.290 0.000 1.209 28 V CA -0.809 61.351 62.300 -0.234 0.000 1.023 28 V CB 2.556 34.187 31.823 -0.320 0.000 1.059 28 V HN 0.674 nan 8.190 nan 0.000 0.435 29 D N 3.144 123.391 120.400 -0.255 0.000 2.434 29 D HA 0.275 4.915 4.640 0.000 0.000 0.252 29 D C -1.580 174.527 176.300 -0.321 0.000 1.185 29 D CA -1.342 52.524 54.000 -0.223 0.000 0.886 29 D CB 1.786 42.492 40.800 -0.157 0.000 1.148 29 D HN 0.407 nan 8.370 nan 0.000 0.483 30 P HA -0.147 nan 4.420 nan 0.000 0.216 30 P C 0.876 178.081 177.300 -0.160 0.000 1.150 30 P CA 0.923 63.887 63.100 -0.227 0.000 0.843 30 P CB 0.206 31.844 31.700 -0.104 0.000 0.787 31 N N -0.462 118.169 118.700 -0.116 0.000 2.364 31 N HA -0.162 4.578 4.740 0.000 0.000 0.183 31 N C 1.577 177.052 175.510 -0.057 0.000 1.022 31 N CA 0.904 53.916 53.050 -0.063 0.000 0.883 31 N CB -0.451 38.004 38.487 -0.053 0.000 0.965 31 N HN 0.296 nan 8.380 nan 0.000 0.438 32 K N -0.149 120.171 120.400 -0.134 0.000 2.152 32 K HA -0.110 4.210 4.320 0.000 0.000 0.206 32 K C 1.122 177.784 176.600 0.103 0.000 1.048 32 K CA 1.059 57.292 56.287 -0.091 0.000 0.933 32 K CB 0.013 32.380 32.500 -0.220 0.000 0.721 32 K HN -0.031 nan 8.250 nan 0.000 0.447 33 F N 0.796 120.694 119.950 -0.086 0.000 2.243 33 F HA 0.080 4.607 4.527 0.000 0.000 0.287 33 F C 2.040 177.789 175.800 -0.084 0.000 1.067 33 F CA 0.326 58.267 58.000 -0.099 0.000 1.304 33 F CB -0.927 38.015 39.000 -0.096 0.000 1.087 33 F HN -0.096 nan 8.300 nan 0.000 0.513 34 L N -0.550 120.756 121.223 0.137 0.000 2.083 34 L HA -0.213 4.128 4.340 0.000 0.000 0.209 34 L C 2.079 178.958 176.870 0.015 0.000 1.083 34 L CA 1.013 55.880 54.840 0.045 0.000 0.752 34 L CB -0.365 41.709 42.059 0.025 0.000 0.899 34 L HN 0.091 nan 8.230 nan 0.000 0.433 35 I N -1.291 119.290 120.570 0.018 0.000 3.366 35 I HA 0.097 4.267 4.170 0.000 0.000 0.267 35 I C 2.582 178.707 176.117 0.013 0.000 1.149 35 I CA 1.121 62.424 61.300 0.005 0.000 1.436 35 I CB -1.816 36.180 38.000 -0.007 0.000 1.379 35 I HN 0.082 nan 8.210 nan 0.000 0.460 36 G N 1.708 110.518 108.800 0.017 0.000 2.476 36 G HA2 -0.199 3.762 3.960 0.000 0.000 0.218 36 G HA3 -0.199 3.762 3.960 0.000 0.000 0.218 36 G C 1.723 176.640 174.900 0.029 0.000 1.164 36 G CA 0.858 45.967 45.100 0.015 0.000 0.768 36 G HN 0.315 nan 8.290 nan 0.000 0.560 37 I N -0.042 120.545 120.570 0.028 0.000 3.265 37 I HA 0.204 4.374 4.170 0.000 0.000 0.282 37 I C 1.861 178.044 176.117 0.110 0.000 1.207 37 I CA 0.627 61.930 61.300 0.005 0.000 1.449 37 I CB 0.288 38.173 38.000 -0.191 0.000 1.121 37 I HN 0.358 nan 8.210 nan 0.000 0.442 38 G N 1.942 110.766 108.800 0.041 0.000 2.212 38 G HA2 -0.181 3.779 3.960 0.000 0.000 0.255 38 G HA3 -0.181 3.779 3.960 0.000 0.000 0.255 38 G C -0.139 174.726 174.900 -0.058 0.000 1.062 38 G CA -0.260 44.840 45.100 0.000 0.000 0.815 38 G HN 0.306 nan 8.290 nan 0.000 0.497 39 Q N -0.681 119.076 119.800 -0.070 0.000 2.340 39 Q HA 0.627 4.967 4.340 0.000 0.000 0.268 39 Q C 0.742 176.667 176.000 -0.125 0.000 1.031 39 Q CA -0.145 55.576 55.803 -0.136 0.000 0.804 39 Q CB 1.870 30.519 28.738 -0.149 0.000 1.286 39 Q HN 0.210 nan 8.270 nan 0.000 0.448 40 T N 0.433 114.862 114.554 -0.209 0.000 3.044 40 T HA 0.138 4.488 4.350 0.000 0.000 0.237 40 T C -0.167 174.525 174.700 -0.012 0.000 1.001 40 T CA 0.465 62.494 62.100 -0.119 0.000 1.160 40 T CB 0.500 69.246 68.868 -0.203 0.000 0.889 40 T HN 0.387 nan 8.240 nan 0.000 0.442 41 E N 0.719 120.906 120.200 -0.021 0.000 2.266 41 E HA 0.528 4.878 4.350 0.000 0.000 0.268 41 E C -1.197 175.422 176.600 0.030 0.000 0.879 41 E CA -0.435 56.014 56.400 0.082 0.000 0.762 41 E CB 2.569 32.295 29.700 0.043 0.000 1.199 41 E HN 0.161 nan 8.360 nan 0.000 0.422 42 M N 2.201 121.835 119.600 0.058 0.000 2.268 42 M HA 0.555 5.035 4.480 0.000 0.000 0.344 42 M C -0.881 175.457 176.300 0.063 0.000 1.106 42 M CA -0.533 54.760 55.300 -0.011 0.000 1.010 42 M CB 1.212 33.733 32.600 -0.132 0.000 1.649 42 M HN 0.688 nan 8.290 nan 0.000 0.443 43 A N 4.345 127.189 122.820 0.040 0.000 2.477 43 A HA 0.522 4.842 4.320 0.000 0.000 0.246 43 A C -0.765 176.854 177.584 0.059 0.000 1.078 43 A CA -0.390 51.683 52.037 0.061 0.000 0.770 43 A CB 0.158 19.169 19.000 0.017 0.000 1.011 43 A HN 0.692 nan 8.150 nan 0.000 0.494 44 V N 2.638 122.599 119.914 0.078 0.000 2.487 44 V HA 0.311 4.431 4.120 0.000 0.000 0.298 44 V C 0.215 176.305 176.094 -0.006 0.000 1.028 44 V CA -0.495 61.852 62.300 0.077 0.000 0.860 44 V CB 1.831 33.706 31.823 0.085 0.000 0.991 44 V HN 0.882 nan 8.190 nan 0.000 0.427 45 S N 7.560 123.235 115.700 -0.042 0.000 2.465 45 S HA 0.407 4.877 4.470 0.000 0.000 0.279 45 S C -2.264 172.377 174.600 0.068 0.000 1.201 45 S CA -0.706 57.469 58.200 -0.043 0.000 1.053 45 S CB 0.943 63.942 63.200 -0.335 0.000 0.953 45 S HN 0.653 nan 8.310 nan 0.000 0.488 46 P HA 0.244 nan 4.420 nan 0.000 0.286 46 P C 0.770 178.279 177.300 0.348 0.000 1.261 46 P CA -0.602 62.637 63.100 0.230 0.000 0.821 46 P CB 1.155 33.015 31.700 0.266 0.000 1.013 47 V N 1.608 121.688 119.914 0.276 0.000 2.546 47 V HA -0.240 3.880 4.120 0.000 0.000 0.254 47 V C 2.070 178.159 176.094 -0.007 0.000 1.076 47 V CA 2.280 64.575 62.300 -0.007 0.000 1.087 47 V CB -1.553 30.137 31.823 -0.222 0.000 0.674 47 V HN 0.707 nan 8.190 nan 0.000 0.470 48 N N 0.029 118.815 118.700 0.144 0.000 2.501 48 N HA -0.076 4.664 4.740 0.000 0.000 0.195 48 N C 0.338 176.030 175.510 0.303 0.000 1.213 48 N CA 0.363 53.553 53.050 0.233 0.000 0.864 48 N CB -0.019 38.569 38.487 0.168 0.000 0.999 48 N HN 0.419 nan 8.380 nan 0.000 0.454 49 Q N 1.512 121.485 119.800 0.289 0.000 2.397 49 Q HA 0.216 4.556 4.340 0.000 0.000 0.260 49 Q C -1.121 175.097 176.000 0.362 0.000 1.002 49 Q CA -0.449 55.561 55.803 0.344 0.000 0.716 49 Q CB 1.737 30.686 28.738 0.352 0.000 1.258 49 Q HN 0.466 nan 8.270 nan 0.000 0.477 50 D N -0.008 120.584 120.400 0.319 0.000 2.592 50 D HA 0.243 4.883 4.640 0.000 0.000 0.259 50 D C 1.456 177.917 176.300 0.267 0.000 1.144 50 D CA -0.798 53.377 54.000 0.292 0.000 1.080 50 D CB 0.666 41.592 40.800 0.210 0.000 1.225 50 D HN 0.430 nan 8.370 nan 0.000 0.619 51 I N -1.745 118.960 120.570 0.226 0.000 2.423 51 I HA -0.199 3.971 4.170 0.000 0.000 0.254 51 I C 1.481 177.656 176.117 0.096 0.000 1.151 51 I CA 0.808 62.207 61.300 0.164 0.000 1.421 51 I CB -0.419 37.666 38.000 0.140 0.000 1.079 51 I HN 0.111 nan 8.210 nan 0.000 0.431 52 V N 2.114 122.076 119.914 0.081 0.000 2.283 52 V HA -0.231 3.889 4.120 0.000 0.000 0.243 52 V C 3.023 179.033 176.094 -0.141 0.000 1.039 52 V CA 2.249 64.501 62.300 -0.080 0.000 1.016 52 V CB -0.799 30.907 31.823 -0.196 0.000 0.650 52 V HN 0.724 nan 8.190 nan 0.000 0.449 53 S N 0.040 115.763 115.700 0.038 0.000 2.368 53 S HA -0.234 4.236 4.470 0.000 0.000 0.225 53 S C 2.014 176.616 174.600 0.002 0.000 1.030 53 S CA 1.806 60.053 58.200 0.079 0.000 0.999 53 S CB -0.569 62.837 63.200 0.345 0.000 0.844 53 S HN 0.482 nan 8.310 nan 0.000 0.459 54 M N 1.532 121.189 119.600 0.095 0.000 2.117 54 M HA 0.001 4.481 4.480 0.000 0.000 0.262 54 M C 2.608 178.934 176.300 0.043 0.000 1.065 54 M CA 1.559 56.941 55.300 0.136 0.000 1.114 54 M CB -1.188 31.597 32.600 0.308 0.000 1.361 54 M HN 0.590 nan 8.290 nan 0.000 0.408 55 G N 0.167 108.969 108.800 0.003 0.000 2.433 55 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 55 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 55 G C 1.644 176.465 174.900 -0.133 0.000 1.186 55 G CA 1.028 46.102 45.100 -0.043 0.000 0.779 55 G HN 0.532 nan 8.290 nan 0.000 0.543 56 A N 1.158 123.817 122.820 -0.269 0.000 1.908 56 A HA -0.114 4.206 4.320 0.000 0.000 0.218 56 A C 2.277 179.719 177.584 -0.238 0.000 1.181 56 A CA 1.925 53.685 52.037 -0.462 0.000 0.627 56 A CB -0.459 17.907 19.000 -1.056 0.000 0.818 56 A HN 0.354 nan 8.150 nan 0.000 0.445 57 N N 0.267 118.870 118.700 -0.161 0.000 2.244 57 N HA -0.069 4.671 4.740 0.000 0.000 0.183 57 N C 1.818 177.286 175.510 -0.070 0.000 1.016 57 N CA 1.402 54.362 53.050 -0.150 0.000 0.866 57 N CB -0.467 37.585 38.487 -0.726 0.000 0.980 57 N HN 0.482 nan 8.380 nan 0.000 0.430 58 A N 0.494 123.309 122.820 -0.007 0.000 1.968 58 A HA 0.153 4.473 4.320 0.000 0.000 0.217 58 A C 2.210 179.829 177.584 0.059 0.000 1.169 58 A CA 1.616 53.711 52.037 0.096 0.000 0.638 58 A CB -0.332 18.758 19.000 0.149 0.000 0.812 58 A HN 0.305 nan 8.150 nan 0.000 0.446 59 A N 0.693 123.518 122.820 0.008 0.000 1.997 59 A HA 0.043 4.363 4.320 0.000 0.000 0.212 59 A C 2.004 179.598 177.584 0.017 0.000 1.178 59 A CA 1.163 53.201 52.037 0.001 0.000 0.698 59 A CB -0.351 18.620 19.000 -0.049 0.000 0.842 59 A HN 0.634 nan 8.150 nan 0.000 0.458 60 K N 0.071 120.495 120.400 0.040 0.000 2.113 60 K HA -0.227 4.093 4.320 0.000 0.000 0.208 60 K C 0.484 177.125 176.600 0.069 0.000 1.047 60 K CA 1.890 58.237 56.287 0.100 0.000 0.928 60 K CB -0.476 32.177 32.500 0.256 0.000 0.716 60 K HN 0.269 nan 8.250 nan 0.000 0.446 61 D N 1.158 121.593 120.400 0.058 0.000 2.347 61 D HA -0.000 4.640 4.640 0.000 0.000 0.213 61 D C 1.824 178.148 176.300 0.040 0.000 0.985 61 D CA 0.942 54.967 54.000 0.041 0.000 0.879 61 D CB 0.120 40.940 40.800 0.034 0.000 0.919 61 D HN 0.625 nan 8.370 nan 0.000 0.526 62 I N -1.588 119.012 120.570 0.048 0.000 4.018 62 I HA 0.240 4.410 4.170 0.000 0.000 0.337 62 I C 0.508 176.651 176.117 0.042 0.000 1.327 62 I CA -0.353 60.979 61.300 0.053 0.000 1.100 62 I CB 0.025 38.069 38.000 0.072 0.000 1.025 62 I HN -0.243 nan 8.210 nan 0.000 0.396 63 I N 1.125 121.713 120.570 0.030 0.000 2.354 63 I HA 0.575 4.745 4.170 0.000 0.000 0.292 63 I C 0.401 176.529 176.117 0.019 0.000 0.989 63 I CA -0.430 60.882 61.300 0.020 0.000 1.188 63 I CB 1.633 39.634 38.000 0.003 0.000 1.342 63 I HN 0.059 nan 8.210 nan 0.000 0.457 64 T N 0.514 115.080 114.554 0.021 0.000 2.862 64 T HA 0.265 4.615 4.350 0.000 0.000 0.276 64 T C 0.702 175.408 174.700 0.010 0.000 0.974 64 T CA -0.420 61.690 62.100 0.017 0.000 0.966 64 T CB 1.348 70.230 68.868 0.023 0.000 1.072 64 T HN 0.621 nan 8.240 nan 0.000 0.538 65 D N 0.644 121.049 120.400 0.008 0.000 2.144 65 D HA -0.045 4.595 4.640 0.000 0.000 0.199 65 D C 2.509 178.813 176.300 0.008 0.000 0.984 65 D CA 1.783 55.785 54.000 0.003 0.000 0.834 65 D CB -0.603 40.199 40.800 0.003 0.000 0.955 65 D HN 0.889 nan 8.370 nan 0.000 0.465 66 E N 1.936 122.145 120.200 0.015 0.000 2.038 66 E HA -0.212 4.139 4.350 0.000 0.000 0.195 66 E C 1.736 178.351 176.600 0.024 0.000 1.000 66 E CA 1.568 57.981 56.400 0.021 0.000 0.803 66 E CB -0.777 28.938 29.700 0.025 0.000 0.750 66 E HN 0.265 nan 8.360 nan 0.000 0.448 67 D N 0.400 120.814 120.400 0.024 0.000 2.123 67 D HA -0.148 4.492 4.640 0.000 0.000 0.196 67 D C 1.918 178.228 176.300 0.017 0.000 0.992 67 D CA 1.532 55.548 54.000 0.026 0.000 0.833 67 D CB -0.257 40.557 40.800 0.024 0.000 0.954 67 D HN 0.460 nan 8.370 nan 0.000 0.455 68 K N 0.598 120.998 120.400 0.001 0.000 2.281 68 K HA -0.090 4.230 4.320 0.000 0.000 0.203 68 K C 2.078 178.678 176.600 -0.001 0.000 1.046 68 K CA 0.698 56.973 56.287 -0.020 0.000 0.938 68 K CB 0.187 32.663 32.500 -0.040 0.000 0.737 68 K HN -0.066 nan 8.250 nan 0.000 0.458 69 K N 0.407 120.819 120.400 0.020 0.000 2.323 69 K HA 0.098 4.418 4.320 0.000 0.000 0.197 69 K C 1.463 178.100 176.600 0.063 0.000 1.043 69 K CA 0.603 56.915 56.287 0.040 0.000 0.997 69 K CB 0.282 32.804 32.500 0.037 0.000 0.807 69 K HN 0.254 nan 8.250 nan 0.000 0.497 70 K N 0.009 120.444 120.400 0.059 0.000 2.352 70 K HA 0.301 4.621 4.320 0.000 0.000 0.194 70 K C 0.486 177.143 176.600 0.095 0.000 1.038 70 K CA 0.065 56.397 56.287 0.075 0.000 1.023 70 K CB 0.277 32.816 32.500 0.065 0.000 0.840 70 K HN 0.206 nan 8.250 nan 0.000 0.519 71 I N 1.851 122.468 120.570 0.080 0.000 2.581 71 I HA -0.050 4.120 4.170 0.000 0.000 0.285 71 I C 1.334 177.521 176.117 0.117 0.000 1.129 71 I CA 0.034 61.385 61.300 0.085 0.000 1.397 71 I CB 1.081 39.108 38.000 0.046 0.000 1.399 71 I HN 0.221 nan 8.210 nan 0.000 0.537 72 G N 7.257 116.147 108.800 0.151 0.000 2.662 72 G HA2 0.243 4.203 3.960 0.000 0.000 0.212 72 G HA3 0.243 4.203 3.960 0.000 0.000 0.212 72 G C 0.539 175.462 174.900 0.037 0.000 1.141 72 G CA -0.015 45.193 45.100 0.179 0.000 0.797 72 G HN 0.480 nan 8.290 nan 0.000 0.531 73 M N 0.385 119.955 119.600 -0.051 0.000 2.421 73 M HA 0.399 4.879 4.480 0.000 0.000 0.287 73 M C -1.842 174.375 176.300 -0.138 0.000 1.183 73 M CA -0.562 54.650 55.300 -0.146 0.000 0.916 73 M CB 3.270 35.681 32.600 -0.315 0.000 1.701 73 M HN -0.280 nan 8.290 nan 0.000 0.470 74 V N 4.176 123.986 119.914 -0.174 0.000 2.376 74 V HA 0.534 4.655 4.120 0.000 0.000 0.287 74 V C -0.592 175.275 176.094 -0.378 0.000 1.015 74 V CA -0.415 61.772 62.300 -0.189 0.000 0.834 74 V CB 1.620 33.397 31.823 -0.078 0.000 1.001 74 V HN 0.684 nan 8.190 nan 0.000 0.428 75 I N 5.129 125.444 120.570 -0.424 0.000 2.378 75 I HA 0.501 4.671 4.170 0.000 0.000 0.291 75 I C -0.503 175.400 176.117 -0.358 0.000 0.992 75 I CA -0.842 60.095 61.300 -0.605 0.000 1.154 75 I CB 2.082 39.701 38.000 -0.635 0.000 1.315 75 I HN 0.239 nan 8.210 nan 0.000 0.448 76 V N 5.715 125.444 119.914 -0.308 0.000 2.384 76 V HA 0.583 4.703 4.120 0.000 0.000 0.287 76 V C 0.310 176.330 176.094 -0.122 0.000 1.020 76 V CA -0.509 61.689 62.300 -0.170 0.000 0.850 76 V CB 1.561 33.314 31.823 -0.117 0.000 0.987 76 V HN 0.830 nan 8.190 nan 0.000 0.436 77 A N 3.943 126.708 122.820 -0.090 0.000 2.274 77 A HA 0.842 5.162 4.320 0.000 0.000 0.309 77 A C -0.029 177.559 177.584 0.006 0.000 1.226 77 A CA -0.271 51.734 52.037 -0.052 0.000 0.853 77 A CB 1.259 20.216 19.000 -0.072 0.000 1.146 77 A HN 0.824 nan 8.150 nan 0.000 0.518 78 T N 0.565 115.135 114.554 0.027 0.000 2.827 78 T HA 0.451 4.801 4.350 0.000 0.000 0.328 78 T C -0.536 174.205 174.700 0.069 0.000 1.598 78 T CA 0.154 62.297 62.100 0.072 0.000 1.043 78 T CB 1.162 70.077 68.868 0.078 0.000 1.447 78 T HN 0.826 nan 8.240 nan 0.000 0.491 79 E N 0.824 121.083 120.200 0.098 0.000 2.810 79 E HA 0.365 4.715 4.350 0.000 0.000 0.214 79 E C -0.309 176.364 176.600 0.121 0.000 0.980 79 E CA -0.515 55.925 56.400 0.067 0.000 1.159 79 E CB 0.601 30.285 29.700 -0.026 0.000 1.047 79 E HN 0.222 nan 8.360 nan 0.000 0.484 80 S N 1.162 116.956 115.700 0.157 0.000 2.592 80 S HA 0.465 4.935 4.470 0.000 0.000 0.243 80 S C 0.232 174.913 174.600 0.135 0.000 1.160 80 S CA -0.285 58.021 58.200 0.176 0.000 1.145 80 S CB 0.804 64.141 63.200 0.228 0.000 0.909 80 S HN 0.477 nan 8.310 nan 0.000 0.487 81 A N 1.316 124.196 122.820 0.101 0.000 2.531 81 A HA 0.323 4.643 4.320 0.000 0.000 0.236 81 A C 1.352 178.982 177.584 0.077 0.000 1.062 81 A CA -0.156 51.929 52.037 0.080 0.000 0.760 81 A CB 0.124 19.162 19.000 0.063 0.000 0.995 81 A HN 0.784 nan 8.150 nan 0.000 0.501 82 V N -1.266 118.691 119.914 0.072 0.000 3.644 82 V HA 0.267 4.388 4.120 0.000 0.000 0.267 82 V C 0.353 176.477 176.094 0.049 0.000 1.277 82 V CA 0.840 63.178 62.300 0.062 0.000 1.096 82 V CB -0.254 31.615 31.823 0.075 0.000 0.828 82 V HN 0.770 nan 8.190 nan 0.000 0.446 83 D N -0.334 120.095 120.400 0.048 0.000 2.819 83 D HA 0.637 5.278 4.640 0.000 0.000 0.232 83 D C 0.554 176.877 176.300 0.038 0.000 1.160 83 D CA 0.249 54.273 54.000 0.040 0.000 0.858 83 D CB 2.777 43.602 40.800 0.041 0.000 1.610 83 D HN 0.080 nan 8.370 nan 0.000 0.481 84 A N 1.971 124.810 122.820 0.033 0.000 2.169 84 A HA 0.343 4.663 4.320 0.000 0.000 0.212 84 A C 1.195 178.797 177.584 0.030 0.000 1.153 84 A CA 1.494 53.550 52.037 0.032 0.000 0.756 84 A CB 0.172 19.189 19.000 0.028 0.000 0.813 84 A HN 0.518 nan 8.150 nan 0.000 0.471 85 A N -0.666 122.171 122.820 0.028 0.000 1.989 85 A HA 0.345 4.665 4.320 0.000 0.000 0.201 85 A C 1.000 178.601 177.584 0.028 0.000 1.720 85 A CA 0.357 52.410 52.037 0.025 0.000 0.956 85 A CB -0.103 18.909 19.000 0.020 0.000 1.094 85 A HN 0.251 nan 8.150 nan 0.000 0.561 86 K N 1.581 121.998 120.400 0.027 0.000 2.383 86 K HA 0.460 4.780 4.320 0.000 0.000 0.286 86 K C -0.117 176.500 176.600 0.028 0.000 1.051 86 K CA 0.097 56.400 56.287 0.026 0.000 0.974 86 K CB 0.531 33.046 32.500 0.026 0.000 0.968 86 K HN 0.369 nan 8.250 nan 0.000 0.475 87 A N 3.947 126.783 122.820 0.027 0.000 2.454 87 A HA 0.289 4.610 4.320 0.000 0.000 0.260 87 A C 1.140 178.724 177.584 -0.000 0.000 1.106 87 A CA 0.339 52.390 52.037 0.024 0.000 0.780 87 A CB 0.602 19.627 19.000 0.041 0.000 1.044 87 A HN 0.973 nan 8.150 nan 0.000 0.498 88 A N 2.730 125.548 122.820 -0.004 0.000 2.131 88 A HA 0.093 4.413 4.320 0.000 0.000 0.220 88 A C 2.197 179.744 177.584 -0.061 0.000 1.158 88 A CA 2.085 54.109 52.037 -0.023 0.000 0.665 88 A CB -0.614 18.380 19.000 -0.010 0.000 0.795 88 A HN 1.649 nan 8.150 nan 0.000 0.460 89 A N -0.563 122.216 122.820 -0.068 0.000 2.019 89 A HA 0.059 4.379 4.320 0.000 0.000 0.219 89 A C 2.145 179.692 177.584 -0.061 0.000 1.164 89 A CA 1.573 53.554 52.037 -0.093 0.000 0.644 89 A CB -0.655 18.259 19.000 -0.144 0.000 0.805 89 A HN 0.364 nan 8.150 nan 0.000 0.449 90 V N -0.284 119.601 119.914 -0.049 0.000 2.261 90 V HA -0.316 3.804 4.120 0.000 0.000 0.246 90 V C 2.676 178.759 176.094 -0.019 0.000 1.047 90 V CA 2.338 64.615 62.300 -0.037 0.000 1.015 90 V CB -0.983 30.820 31.823 -0.032 0.000 0.642 90 V HN 0.588 nan 8.190 nan 0.000 0.446 91 Q N -0.064 119.701 119.800 -0.058 0.000 2.061 91 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 91 Q C 2.088 177.973 176.000 -0.191 0.000 0.984 91 Q CA 1.956 57.688 55.803 -0.118 0.000 0.846 91 Q CB -0.462 28.172 28.738 -0.174 0.000 0.902 91 Q HN 0.590 nan 8.270 nan 0.000 0.421 92 I N 0.065 120.515 120.570 -0.200 0.000 2.226 92 I HA -0.305 3.865 4.170 0.000 0.000 0.245 92 I C 2.543 178.552 176.117 -0.179 0.000 1.100 92 I CA 1.388 62.536 61.300 -0.253 0.000 1.374 92 I CB -0.514 37.358 38.000 -0.213 0.000 1.057 92 I HN 0.430 nan 8.210 nan 0.000 0.413 93 H N 1.394 120.360 119.070 -0.173 0.000 2.387 93 H HA -0.212 4.344 4.556 0.000 0.000 0.299 93 H C 1.923 177.177 175.328 -0.123 0.000 1.090 93 H CA 2.255 58.222 56.048 -0.135 0.000 1.332 93 H CB -0.102 29.595 29.762 -0.107 0.000 1.386 93 H HN 0.328 nan 8.280 nan 0.000 0.516 94 N N 0.587 119.268 118.700 -0.032 0.000 2.135 94 N HA -0.088 4.652 4.740 0.000 0.000 0.186 94 N C 2.425 177.854 175.510 -0.135 0.000 1.027 94 N CA 1.264 54.274 53.050 -0.066 0.000 0.849 94 N CB -0.497 37.989 38.487 -0.003 0.000 1.002 94 N HN 0.334 nan 8.380 nan 0.000 0.425 95 L N 0.082 121.194 121.223 -0.185 0.000 2.079 95 L HA -0.125 4.216 4.340 0.000 0.000 0.210 95 L C 1.797 178.573 176.870 -0.157 0.000 1.081 95 L CA 0.903 55.617 54.840 -0.210 0.000 0.752 95 L CB -0.345 41.393 42.059 -0.534 0.000 0.896 95 L HN 0.271 nan 8.230 nan 0.000 0.433 96 L N -0.655 120.434 121.223 -0.224 0.000 2.591 96 L HA 0.162 4.502 4.340 0.000 0.000 0.228 96 L C 1.401 178.190 176.870 -0.136 0.000 1.133 96 L CA 0.371 55.122 54.840 -0.148 0.000 0.880 96 L CB -0.402 41.546 42.059 -0.184 0.000 1.033 96 L HN 0.450 nan 8.230 nan 0.000 0.450 97 G N 1.390 110.080 108.800 -0.183 0.000 2.198 97 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 97 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 97 G C 0.265 175.025 174.900 -0.234 0.000 1.025 97 G CA -0.004 44.990 45.100 -0.177 0.000 0.769 97 G HN 0.322 nan 8.290 nan 0.000 0.507 98 I N 0.539 120.864 120.570 -0.408 0.000 2.696 98 I HA 0.236 4.406 4.170 0.000 0.000 0.284 98 I C 1.267 177.210 176.117 -0.291 0.000 1.129 98 I CA -0.603 60.486 61.300 -0.351 0.000 1.410 98 I CB 0.691 38.466 38.000 -0.374 0.000 1.399 98 I HN 0.491 nan 8.210 nan 0.000 0.579 99 Q N 8.149 127.905 119.800 -0.073 0.000 2.333 99 Q HA 0.029 4.369 4.340 0.000 0.000 0.299 99 Q C -2.000 174.058 176.000 0.096 0.000 1.067 99 Q CA -0.741 55.056 55.803 -0.010 0.000 0.943 99 Q CB -0.279 28.485 28.738 0.043 0.000 1.233 99 Q HN 0.363 nan 8.270 nan 0.000 0.401 100 P HA -0.166 nan 4.420 nan 0.000 0.219 100 P C -0.480 176.654 177.300 -0.277 0.000 1.146 100 P CA 1.097 64.080 63.100 -0.195 0.000 0.808 100 P CB 0.074 31.496 31.700 -0.463 0.000 0.779 101 F N 1.258 121.253 119.950 0.075 0.000 2.666 101 F HA 0.456 4.983 4.527 0.000 0.000 0.362 101 F C 1.200 177.029 175.800 0.049 0.000 1.190 101 F CA -0.669 57.358 58.000 0.046 0.000 1.328 101 F CB -0.859 38.170 39.000 0.048 0.000 1.682 101 F HN -0.023 nan 8.300 nan 0.000 0.623 102 A N 1.130 124.015 122.820 0.109 0.000 2.498 102 A HA 0.810 5.130 4.320 0.000 0.000 0.298 102 A C -0.238 177.333 177.584 -0.021 0.000 1.075 102 A CA -1.071 51.001 52.037 0.058 0.000 0.714 102 A CB 1.437 20.479 19.000 0.070 0.000 1.299 102 A HN 0.391 nan 8.150 nan 0.000 0.407 103 R N -0.257 120.245 120.500 0.002 0.000 2.357 103 R HA 0.534 4.874 4.340 0.000 0.000 0.296 103 R C -1.283 175.031 176.300 0.024 0.000 1.052 103 R CA -0.092 56.039 56.100 0.052 0.000 0.988 103 R CB 0.977 31.355 30.300 0.131 0.000 1.025 103 R HN 0.624 nan 8.270 nan 0.000 0.469 104 C N 4.487 123.822 119.300 0.059 0.000 2.381 104 C HA 0.638 5.098 4.460 0.000 0.000 0.328 104 C C -0.934 174.131 174.990 0.125 0.000 1.190 104 C CA -0.849 58.147 59.018 -0.038 0.000 1.369 104 C CB -0.293 27.370 27.740 -0.129 0.000 2.029 104 C HN 0.873 nan 8.230 nan 0.000 0.448 105 F N 0.286 120.186 119.950 -0.083 0.000 2.779 105 F HA 0.727 5.254 4.527 0.000 0.000 0.316 105 F C -0.866 174.900 175.800 -0.057 0.000 1.164 105 F CA -1.112 56.849 58.000 -0.065 0.000 0.924 105 F CB 0.808 39.769 39.000 -0.064 0.000 1.348 105 F HN 0.334 nan 8.300 nan 0.000 0.467 106 E N 1.250 121.550 120.200 0.166 0.000 2.212 106 E HA 0.605 4.955 4.350 0.000 0.000 0.270 106 E C -1.277 175.420 176.600 0.160 0.000 0.956 106 E CA -1.114 55.320 56.400 0.057 0.000 0.825 106 E CB 2.229 31.960 29.700 0.050 0.000 1.167 106 E HN 0.576 nan 8.360 nan 0.000 0.400 107 M N 2.192 121.827 119.600 0.058 0.000 2.393 107 M HA 0.373 4.854 4.480 0.000 0.000 0.316 107 M C -0.714 175.606 176.300 0.033 0.000 1.087 107 M CA -0.631 54.714 55.300 0.075 0.000 0.937 107 M CB 1.967 34.584 32.600 0.029 0.000 1.668 107 M HN 0.110 nan 8.290 nan 0.000 0.438 108 K N 2.659 123.086 120.400 0.045 0.000 2.513 108 K HA 0.397 4.717 4.320 0.000 0.000 0.251 108 K C -1.567 175.064 176.600 0.051 0.000 0.939 108 K CA -0.158 56.152 56.287 0.039 0.000 0.793 108 K CB 1.728 34.254 32.500 0.044 0.000 1.241 108 K HN 0.621 nan 8.250 nan 0.000 0.431 109 E N 3.494 123.723 120.200 0.049 0.000 2.626 109 E HA 0.247 4.597 4.350 0.000 0.000 0.345 109 E C -0.411 176.196 176.600 0.013 0.000 1.060 109 E CA 0.616 57.053 56.400 0.061 0.000 0.808 109 E CB -0.329 29.480 29.700 0.181 0.000 1.366 109 E HN 0.894 nan 8.360 nan 0.000 0.399 110 A N 0.557 123.362 122.820 -0.026 0.000 5.483 110 A HA -0.361 3.959 4.320 0.000 0.000 0.309 110 A C 1.443 178.930 177.584 -0.163 0.000 1.898 110 A CA 1.149 53.115 52.037 -0.117 0.000 0.716 110 A CB -1.591 17.312 19.000 -0.162 0.000 1.309 110 A HN 0.861 nan 8.150 nan 0.000 0.380 111 C N -1.643 117.500 119.300 -0.262 0.000 2.578 111 C HA 0.344 4.804 4.460 0.000 0.000 0.285 111 C C 1.843 176.730 174.990 -0.172 0.000 1.297 111 C CA 0.980 59.861 59.018 -0.229 0.000 1.690 111 C CB -2.060 25.422 27.740 -0.430 0.000 1.773 111 C HN 0.661 nan 8.230 nan 0.000 0.594 112 Y N 2.028 122.175 120.300 -0.254 0.000 2.397 112 Y HA 0.213 4.763 4.550 0.000 0.000 0.292 112 Y C 2.299 178.158 175.900 -0.068 0.000 1.115 112 Y CA 0.958 58.946 58.100 -0.186 0.000 1.208 112 Y CB -0.540 37.785 38.460 -0.225 0.000 1.046 112 Y HN 0.192 nan 8.280 nan 0.000 0.552 113 A N 1.169 123.875 122.820 -0.191 0.000 2.023 113 A HA -0.321 3.999 4.320 0.000 0.000 0.223 113 A C 2.374 179.799 177.584 -0.264 0.000 1.180 113 A CA 2.320 54.213 52.037 -0.240 0.000 0.659 113 A CB -1.509 17.444 19.000 -0.079 0.000 0.817 113 A HN 0.652 nan 8.150 nan 0.000 0.466 114 A N -1.633 121.086 122.820 -0.169 0.000 2.015 114 A HA 0.014 4.334 4.320 0.000 0.000 0.219 114 A C 2.236 179.665 177.584 -0.257 0.000 1.163 114 A CA 2.061 53.989 52.037 -0.182 0.000 0.646 114 A CB -0.927 18.017 19.000 -0.094 0.000 0.806 114 A HN 0.468 nan 8.150 nan 0.000 0.448 115 T N 0.784 115.195 114.554 -0.238 0.000 2.668 115 T HA -0.065 4.285 4.350 0.000 0.000 0.262 115 T C -0.223 174.284 174.700 -0.323 0.000 1.045 115 T CA 1.618 63.586 62.100 -0.220 0.000 1.152 115 T CB -1.035 67.728 68.868 -0.175 0.000 0.864 115 T HN 0.479 nan 8.240 nan 0.000 0.419 116 P HA 0.040 nan 4.420 nan 0.000 0.222 116 P C 1.317 178.516 177.300 -0.168 0.000 1.147 116 P CA 1.086 64.046 63.100 -0.233 0.000 0.790 116 P CB -0.112 31.474 31.700 -0.189 0.000 0.780 117 A N 1.293 123.989 122.820 -0.206 0.000 1.877 117 A HA -0.163 4.157 4.320 0.000 0.000 0.216 117 A C 2.314 179.791 177.584 -0.179 0.000 1.186 117 A CA 1.973 53.905 52.037 -0.176 0.000 0.620 117 A CB -1.556 17.314 19.000 -0.217 0.000 0.822 117 A HN 0.345 nan 8.150 nan 0.000 0.443 118 I N -3.762 116.672 120.570 -0.226 0.000 2.500 118 I HA -0.128 4.042 4.170 0.000 0.000 0.252 118 I C 2.088 178.104 176.117 -0.169 0.000 1.142 118 I CA 1.124 62.301 61.300 -0.205 0.000 1.451 118 I CB -0.533 37.314 38.000 -0.255 0.000 1.093 118 I HN 0.124 nan 8.210 nan 0.000 0.430 119 Q N 1.671 121.353 119.800 -0.197 0.000 2.079 119 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 119 Q C 2.408 178.361 176.000 -0.078 0.000 0.974 119 Q CA 1.566 57.267 55.803 -0.170 0.000 0.840 119 Q CB -0.294 28.325 28.738 -0.199 0.000 0.898 119 Q HN 0.606 nan 8.270 nan 0.000 0.430 120 L N 0.010 121.202 121.223 -0.052 0.000 2.313 120 L HA -0.032 4.308 4.340 0.000 0.000 0.214 120 L C 2.344 179.241 176.870 0.045 0.000 1.119 120 L CA 0.556 55.402 54.840 0.010 0.000 0.809 120 L CB -0.456 41.621 42.059 0.029 0.000 0.933 120 L HN 0.089 nan 8.230 nan 0.000 0.449 121 A N 0.446 123.266 122.820 -0.001 0.000 1.902 121 A HA -0.252 4.068 4.320 0.000 0.000 0.217 121 A C 2.396 180.026 177.584 0.077 0.000 1.181 121 A CA 1.907 53.961 52.037 0.028 0.000 0.623 121 A CB -0.374 18.598 19.000 -0.047 0.000 0.818 121 A HN 0.329 nan 8.150 nan 0.000 0.443 122 K N -0.430 119.970 120.400 -0.000 0.000 2.057 122 K HA -0.207 4.113 4.320 0.000 0.000 0.207 122 K C 1.300 177.901 176.600 0.003 0.000 1.049 122 K CA 1.736 58.005 56.287 -0.031 0.000 0.931 122 K CB -0.263 32.199 32.500 -0.062 0.000 0.714 122 K HN 0.375 nan 8.250 nan 0.000 0.440 123 D N -0.130 120.290 120.400 0.034 0.000 2.117 123 D HA -0.198 4.442 4.640 0.000 0.000 0.197 123 D C 1.742 178.094 176.300 0.086 0.000 0.987 123 D CA 1.067 55.097 54.000 0.049 0.000 0.829 123 D CB -0.388 40.444 40.800 0.053 0.000 0.961 123 D HN 0.330 nan 8.370 nan 0.000 0.460 124 Y N 1.399 121.703 120.300 0.006 0.000 2.181 124 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 124 Y C 2.062 177.986 175.900 0.041 0.000 1.146 124 Y CA 1.260 59.376 58.100 0.026 0.000 1.164 124 Y CB -0.347 38.134 38.460 0.035 0.000 0.982 124 Y HN -0.091 nan 8.280 nan 0.000 0.515 125 L N -0.154 121.071 121.223 0.004 0.000 2.478 125 L HA -0.024 4.316 4.340 0.000 0.000 0.223 125 L C 2.671 179.582 176.870 0.069 0.000 1.140 125 L CA 0.557 55.382 54.840 -0.026 0.000 0.842 125 L CB -0.805 41.240 42.059 -0.023 0.000 0.953 125 L HN 0.332 nan 8.230 nan 0.000 0.452 126 A N 0.456 123.281 122.820 0.009 0.000 1.958 126 A HA -0.244 4.076 4.320 0.000 0.000 0.221 126 A C 2.134 179.758 177.584 0.066 0.000 1.178 126 A CA 2.453 54.526 52.037 0.059 0.000 0.642 126 A CB -0.753 18.259 19.000 0.021 0.000 0.816 126 A HN 0.488 nan 8.150 nan 0.000 0.453 127 T N -3.937 110.604 114.554 -0.022 0.000 3.174 127 T HA 0.443 4.794 4.350 0.000 0.000 0.269 127 T C 0.325 174.968 174.700 -0.095 0.000 1.017 127 T CA -0.437 61.632 62.100 -0.053 0.000 0.899 127 T CB -0.070 68.757 68.868 -0.067 0.000 1.077 127 T HN 0.373 nan 8.240 nan 0.000 0.552 128 R N 1.743 122.197 120.500 -0.078 0.000 2.639 128 R HA 0.278 4.619 4.340 0.000 0.000 0.273 128 R C -2.200 174.065 176.300 -0.059 0.000 1.732 128 R CA -1.672 54.365 56.100 -0.104 0.000 1.586 128 R CB 1.197 31.363 30.300 -0.224 0.000 1.263 128 R HN 0.104 nan 8.270 nan 0.000 0.615 129 P HA -0.161 nan 4.420 nan 0.000 0.219 129 P C 0.011 177.148 177.300 -0.273 0.000 1.146 129 P CA 1.332 64.046 63.100 -0.643 0.000 0.808 129 P CB 0.355 31.780 31.700 -0.457 0.000 0.779 130 N N -0.963 117.675 118.700 -0.104 0.000 2.230 130 N HA 0.089 4.829 4.740 0.000 0.000 0.202 130 N C 0.368 175.903 175.510 0.042 0.000 1.119 130 N CA 0.052 53.089 53.050 -0.022 0.000 0.851 130 N CB 0.275 38.750 38.487 -0.021 0.000 0.990 130 N HN 0.312 nan 8.380 nan 0.000 0.497 131 E N 0.248 120.496 120.200 0.079 0.000 2.243 131 E HA 0.435 4.785 4.350 0.000 0.000 0.260 131 E C -0.396 176.300 176.600 0.160 0.000 0.985 131 E CA -0.585 55.890 56.400 0.125 0.000 0.858 131 E CB 1.537 31.326 29.700 0.148 0.000 1.210 131 E HN -0.022 nan 8.360 nan 0.000 0.411 132 K N 0.142 120.633 120.400 0.151 0.000 2.480 132 K HA 0.617 4.937 4.320 0.000 0.000 0.258 132 K C -1.424 175.247 176.600 0.118 0.000 0.990 132 K CA -0.845 55.515 56.287 0.121 0.000 0.857 132 K CB 2.331 34.879 32.500 0.080 0.000 1.384 132 K HN 0.135 nan 8.250 nan 0.000 0.446 133 V N 1.954 121.908 119.914 0.067 0.000 2.656 133 V HA 0.343 4.463 4.120 0.000 0.000 0.307 133 V C -1.277 174.797 176.094 -0.034 0.000 1.051 133 V CA -0.957 61.351 62.300 0.013 0.000 0.893 133 V CB 1.795 33.617 31.823 -0.001 0.000 0.999 133 V HN 0.523 nan 8.190 nan 0.000 0.426 134 L N 6.123 127.308 121.223 -0.063 0.000 2.265 134 L HA 0.702 5.042 4.340 0.000 0.000 0.289 134 L C -0.566 176.226 176.870 -0.130 0.000 1.033 134 L CA 0.118 54.911 54.840 -0.078 0.000 0.814 134 L CB 1.477 43.497 42.059 -0.065 0.000 1.203 134 L HN 0.454 nan 8.230 nan 0.000 0.423 135 V N 6.943 126.777 119.914 -0.134 0.000 2.417 135 V HA 0.519 4.639 4.120 0.000 0.000 0.291 135 V C -0.026 175.981 176.094 -0.144 0.000 1.024 135 V CA -0.421 61.773 62.300 -0.175 0.000 0.861 135 V CB 1.668 33.365 31.823 -0.210 0.000 0.985 135 V HN 0.606 nan 8.190 nan 0.000 0.436 136 I N 3.943 124.430 120.570 -0.139 0.000 2.447 136 I HA 0.672 4.842 4.170 0.000 0.000 0.287 136 I C 0.129 176.207 176.117 -0.065 0.000 1.023 136 I CA -0.615 60.633 61.300 -0.086 0.000 1.083 136 I CB 1.963 39.915 38.000 -0.079 0.000 1.245 136 I HN 0.660 nan 8.210 nan 0.000 0.434 137 A N 4.167 126.975 122.820 -0.019 0.000 2.276 137 A HA 0.757 5.077 4.320 0.000 0.000 0.316 137 A C -0.263 177.367 177.584 0.076 0.000 1.229 137 A CA -0.383 51.672 52.037 0.030 0.000 0.851 137 A CB 1.147 20.193 19.000 0.076 0.000 1.165 137 A HN 0.620 nan 8.150 nan 0.000 0.513 138 T N 1.916 116.522 114.554 0.087 0.000 3.032 138 T HA 0.588 4.938 4.350 0.000 0.000 0.312 138 T C -1.790 172.997 174.700 0.145 0.000 1.078 138 T CA -0.486 61.682 62.100 0.114 0.000 1.028 138 T CB 0.916 69.836 68.868 0.087 0.000 1.091 138 T HN 0.717 nan 8.240 nan 0.000 0.457 139 D N 1.492 121.989 120.400 0.162 0.000 2.653 139 D HA 0.428 5.068 4.640 0.000 0.000 0.258 139 D C -1.066 175.302 176.300 0.114 0.000 1.252 139 D CA -0.255 53.862 54.000 0.195 0.000 0.777 139 D CB 2.382 43.371 40.800 0.314 0.000 1.339 139 D HN 0.656 nan 8.370 nan 0.000 0.422 140 T N -1.680 112.935 114.554 0.102 0.000 2.930 140 T HA 0.696 5.046 4.350 0.000 0.000 0.313 140 T C -0.434 174.204 174.700 -0.103 0.000 1.019 140 T CA -0.803 61.280 62.100 -0.028 0.000 1.004 140 T CB 1.133 69.981 68.868 -0.034 0.000 0.987 140 T HN 0.398 nan 8.240 nan 0.000 0.456 141 A N 4.498 127.091 122.820 -0.379 0.000 2.343 141 A HA 0.647 4.967 4.320 0.000 0.000 0.305 141 A C 0.329 177.848 177.584 -0.109 0.000 1.308 141 A CA -0.740 50.931 52.037 -0.609 0.000 0.949 141 A CB -0.018 18.419 19.000 -0.939 0.000 1.148 141 A HN 0.845 nan 8.150 nan 0.000 0.545 142 R N 2.151 122.662 120.500 0.018 0.000 2.476 142 R HA 0.429 4.769 4.340 0.000 0.000 0.305 142 R C -1.015 175.385 176.300 0.166 0.000 0.965 142 R CA -0.346 55.886 56.100 0.221 0.000 0.867 142 R CB 1.160 31.618 30.300 0.263 0.000 1.176 142 R HN 0.775 nan 8.270 nan 0.000 0.447 143 Y N 0.864 121.288 120.300 0.207 0.000 2.462 143 Y HA 0.307 4.857 4.550 0.000 0.000 0.253 143 Y C 1.113 176.805 175.900 -0.348 0.000 1.095 143 Y CA 0.413 58.550 58.100 0.061 0.000 1.283 143 Y CB 1.389 39.883 38.460 0.057 0.000 1.138 143 Y HN 0.884 nan 8.280 nan 0.000 0.522 144 G N 1.024 109.594 108.800 -0.383 0.000 3.225 144 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 144 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 144 G C -0.710 173.902 174.900 -0.480 0.000 1.105 144 G CA -0.996 43.636 45.100 -0.780 0.000 0.831 144 G HN 0.151 nan 8.290 nan 0.000 0.578 145 L N 2.691 123.559 121.223 -0.592 0.000 2.653 145 L HA -0.036 4.304 4.340 0.000 0.000 0.288 145 L C 1.410 178.163 176.870 -0.194 0.000 1.243 145 L CA 0.691 55.293 54.840 -0.397 0.000 0.906 145 L CB 0.099 41.949 42.059 -0.348 0.000 1.154 145 L HN 0.863 nan 8.230 nan 0.000 0.498 146 N N -0.047 118.577 118.700 -0.126 0.000 2.782 146 N HA -0.166 4.575 4.740 0.000 0.000 0.251 146 N C 0.068 175.541 175.510 -0.061 0.000 1.101 146 N CA 1.109 54.118 53.050 -0.067 0.000 0.764 146 N CB -0.934 37.524 38.487 -0.047 0.000 1.122 146 N HN 0.815 nan 8.380 nan 0.000 0.561 147 S N -1.598 114.053 115.700 -0.083 0.000 2.693 147 S HA 0.650 5.120 4.470 0.000 0.000 0.276 147 S C 1.674 176.234 174.600 -0.067 0.000 1.192 147 S CA -0.096 58.072 58.200 -0.053 0.000 0.994 147 S CB 1.844 65.024 63.200 -0.033 0.000 1.012 147 S HN 0.173 nan 8.310 nan 0.000 0.550 148 G N 0.504 109.270 108.800 -0.057 0.000 2.446 148 G HA2 0.009 3.970 3.960 0.000 0.000 0.217 148 G HA3 0.009 3.970 3.960 0.000 0.000 0.217 148 G C 1.229 175.999 174.900 -0.216 0.000 1.168 148 G CA 0.553 45.597 45.100 -0.095 0.000 0.771 148 G HN 1.018 nan 8.290 nan 0.000 0.551 149 G N -0.007 108.586 108.800 -0.346 0.000 2.744 149 G HA2 0.025 3.985 3.960 0.000 0.000 0.211 149 G HA3 0.025 3.985 3.960 0.000 0.000 0.211 149 G C 1.295 175.826 174.900 -0.614 0.000 1.143 149 G CA 0.869 45.470 45.100 -0.833 0.000 0.788 149 G HN 0.558 nan 8.290 nan 0.000 0.534 150 E N 1.181 121.230 120.200 -0.252 0.000 2.164 150 E HA -0.206 4.144 4.350 0.000 0.000 0.206 150 E C -0.249 176.217 176.600 -0.223 0.000 1.032 150 E CA 1.592 57.911 56.400 -0.134 0.000 0.832 150 E CB -0.414 29.207 29.700 -0.131 0.000 0.742 150 E HN 0.359 nan 8.360 nan 0.000 0.460 151 P HA -0.112 nan 4.420 nan 0.000 0.222 151 P C 1.088 178.116 177.300 -0.454 0.000 1.147 151 P CA 2.037 64.766 63.100 -0.618 0.000 0.790 151 P CB -0.117 31.013 31.700 -0.950 0.000 0.780 152 T N -5.265 109.091 114.554 -0.329 0.000 3.107 152 T HA 0.099 4.449 4.350 0.000 0.000 0.249 152 T C 0.795 175.492 174.700 -0.005 0.000 1.096 152 T CA -0.160 61.839 62.100 -0.167 0.000 1.012 152 T CB -0.666 68.126 68.868 -0.127 0.000 0.977 152 T HN 0.119 nan 8.240 nan 0.000 0.527 153 Q N 0.689 120.502 119.800 0.023 0.000 2.479 153 Q HA 0.509 4.849 4.340 0.000 0.000 0.267 153 Q C 0.402 176.400 176.000 -0.002 0.000 1.071 153 Q CA 0.485 56.345 55.803 0.095 0.000 0.935 153 Q CB 0.493 29.318 28.738 0.146 0.000 1.295 153 Q HN 0.656 nan 8.270 nan 0.000 0.476 154 G N -0.963 107.820 108.800 -0.028 0.000 2.441 154 G HA2 0.616 4.576 3.960 0.000 0.000 0.294 154 G HA3 0.616 4.576 3.960 0.000 0.000 0.294 154 G C -2.093 172.760 174.900 -0.077 0.000 1.393 154 G CA -0.136 44.935 45.100 -0.048 0.000 0.796 154 G HN 0.721 nan 8.290 nan 0.000 0.494 155 A N -1.393 121.399 122.820 -0.046 0.000 2.594 155 A HA 1.142 5.462 4.320 0.000 0.000 0.296 155 A C -0.019 177.581 177.584 0.027 0.000 1.061 155 A CA 0.433 52.454 52.037 -0.027 0.000 0.689 155 A CB 1.468 20.442 19.000 -0.043 0.000 1.280 155 A HN 2.707 nan 8.150 nan 0.000 0.406 156 G N -0.978 107.870 108.800 0.081 0.000 2.327 156 G HA2 0.802 4.763 3.960 0.000 0.000 0.291 156 G HA3 0.802 4.763 3.960 0.000 0.000 0.291 156 G C -0.858 174.153 174.900 0.185 0.000 1.290 156 G CA 0.356 45.542 45.100 0.143 0.000 0.857 156 G HN 2.420 nan 8.290 nan 0.000 0.520 157 A N -1.481 121.483 122.820 0.241 0.000 2.587 157 A HA 0.903 5.223 4.320 0.000 0.000 0.293 157 A C -1.410 176.316 177.584 0.238 0.000 1.087 157 A CA -0.505 51.659 52.037 0.211 0.000 0.692 157 A CB 1.999 21.112 19.000 0.188 0.000 1.291 157 A HN 1.799 nan 8.150 nan 0.000 0.407 158 V N 0.551 120.573 119.914 0.180 0.000 2.638 158 V HA 0.752 4.873 4.120 0.000 0.000 0.306 158 V C 0.169 176.322 176.094 0.099 0.000 1.052 158 V CA -0.147 62.265 62.300 0.186 0.000 0.885 158 V CB 1.612 33.550 31.823 0.192 0.000 0.999 158 V HN 1.536 nan 8.190 nan 0.000 0.424 159 A N 6.185 129.064 122.820 0.098 0.000 2.330 159 A HA 0.986 5.306 4.320 0.000 0.000 0.327 159 A C -0.691 176.910 177.584 0.029 0.000 1.155 159 A CA -0.578 51.480 52.037 0.036 0.000 0.803 159 A CB 1.273 20.296 19.000 0.037 0.000 1.208 159 A HN 0.811 nan 8.150 nan 0.000 0.477 160 M N 2.293 121.877 119.600 -0.026 0.000 2.326 160 M HA 0.368 4.848 4.480 0.000 0.000 0.292 160 M C -1.322 174.956 176.300 -0.035 0.000 1.081 160 M CA -0.594 54.688 55.300 -0.029 0.000 0.919 160 M CB 2.420 34.963 32.600 -0.095 0.000 1.634 160 M HN 0.325 nan 8.290 nan 0.000 0.451 161 V N 4.855 124.765 119.914 -0.006 0.000 2.350 161 V HA 0.422 4.542 4.120 0.000 0.000 0.276 161 V C -0.196 175.894 176.094 -0.008 0.000 1.028 161 V CA -0.666 61.632 62.300 -0.004 0.000 0.860 161 V CB 1.217 33.052 31.823 0.020 0.000 0.990 161 V HN 0.590 nan 8.190 nan 0.000 0.453 162 I N 4.411 124.969 120.570 -0.020 0.000 2.385 162 I HA 0.852 5.022 4.170 0.000 0.000 0.294 162 I C 0.396 176.509 176.117 -0.007 0.000 0.988 162 I CA -0.064 61.220 61.300 -0.027 0.000 1.265 162 I CB 1.083 39.055 38.000 -0.045 0.000 1.388 162 I HN 0.755 nan 8.210 nan 0.000 0.480 163 A N 5.665 128.469 122.820 -0.026 0.000 2.564 163 A HA 0.509 4.830 4.320 0.000 0.000 0.291 163 A C -0.812 176.739 177.584 -0.054 0.000 1.102 163 A CA -0.696 51.339 52.037 -0.002 0.000 0.660 163 A CB 1.102 20.134 19.000 0.052 0.000 1.283 163 A HN 0.703 nan 8.150 nan 0.000 0.430 164 H N 0.737 119.815 119.070 0.013 0.000 2.615 164 H HA 0.170 4.727 4.556 0.000 0.000 0.363 164 H C 0.461 175.793 175.328 0.005 0.000 1.148 164 H CA 1.447 57.499 56.048 0.008 0.000 1.401 164 H CB 0.669 30.434 29.762 0.004 0.000 1.461 164 H HN 0.894 nan 8.280 nan 0.000 0.588 165 N N 1.130 119.898 118.700 0.114 0.000 2.705 165 N HA -0.128 4.612 4.740 0.000 0.000 0.255 165 N C -2.558 172.966 175.510 0.024 0.000 1.008 165 N CA -0.148 52.939 53.050 0.062 0.000 0.742 165 N CB -0.662 37.863 38.487 0.064 0.000 0.906 165 N HN 0.400 nan 8.380 nan 0.000 0.541 166 P HA 0.050 nan 4.420 nan 0.000 0.269 166 P C 0.090 177.360 177.300 -0.049 0.000 1.209 166 P CA -0.084 63.007 63.100 -0.016 0.000 0.776 166 P CB 0.964 32.657 31.700 -0.011 0.000 0.876 167 S N 1.369 117.001 115.700 -0.114 0.000 2.496 167 S HA 0.074 4.544 4.470 0.000 0.000 0.224 167 S C 1.666 176.200 174.600 -0.109 0.000 0.996 167 S CA 0.424 58.466 58.200 -0.264 0.000 0.927 167 S CB -0.312 62.446 63.200 -0.738 0.000 0.774 167 S HN 0.460 nan 8.310 nan 0.000 0.524 168 I N -0.461 120.105 120.570 -0.007 0.000 3.393 168 I HA 0.293 4.463 4.170 0.000 0.000 0.250 168 I C -0.197 175.923 176.117 0.005 0.000 1.122 168 I CA 0.473 61.819 61.300 0.077 0.000 1.484 168 I CB 0.319 38.386 38.000 0.112 0.000 1.468 168 I HN 0.029 nan 8.210 nan 0.000 0.461 169 L N 1.005 122.231 121.223 0.004 0.000 2.410 169 L HA 0.630 4.970 4.340 0.000 0.000 0.270 169 L C -0.740 176.140 176.870 0.016 0.000 0.983 169 L CA -0.659 54.178 54.840 -0.005 0.000 0.822 169 L CB 2.220 44.285 42.059 0.010 0.000 1.285 169 L HN 0.075 nan 8.230 nan 0.000 0.409 170 A N 4.619 127.452 122.820 0.022 0.000 2.260 170 A HA 0.659 4.979 4.320 0.000 0.000 0.308 170 A C -0.545 177.072 177.584 0.056 0.000 1.254 170 A CA -0.430 51.624 52.037 0.029 0.000 0.874 170 A CB 0.323 19.341 19.000 0.030 0.000 1.153 170 A HN 0.662 nan 8.150 nan 0.000 0.527 171 L N 3.692 124.946 121.223 0.051 0.000 2.319 171 L HA 0.164 4.504 4.340 0.000 0.000 0.280 171 L C 0.272 177.195 176.870 0.088 0.000 1.099 171 L CA -0.599 54.291 54.840 0.084 0.000 0.828 171 L CB 0.346 42.423 42.059 0.030 0.000 1.150 171 L HN 0.690 nan 8.230 nan 0.000 0.442 172 N N 2.205 120.992 118.700 0.145 0.000 2.347 172 N HA 0.107 4.848 4.740 0.000 0.000 0.253 172 N C 0.028 175.620 175.510 0.137 0.000 1.274 172 N CA -0.346 52.789 53.050 0.142 0.000 0.941 172 N CB 0.750 39.352 38.487 0.192 0.000 1.200 172 N HN 0.457 nan 8.380 nan 0.000 0.514 173 E N 0.943 121.216 120.200 0.122 0.000 2.663 173 E HA 0.067 4.417 4.350 0.000 0.000 0.240 173 E C -0.496 176.189 176.600 0.142 0.000 1.227 173 E CA -0.084 56.380 56.400 0.106 0.000 1.528 173 E CB -0.379 29.362 29.700 0.068 0.000 1.472 173 E HN 0.490 nan 8.360 nan 0.000 0.433 174 D N -1.071 119.469 120.400 0.233 0.000 2.571 174 D HA 0.138 4.779 4.640 0.000 0.000 0.239 174 D C 0.466 177.030 176.300 0.440 0.000 1.267 174 D CA -0.577 53.601 54.000 0.297 0.000 0.823 174 D CB 0.013 41.030 40.800 0.361 0.000 1.056 174 D HN 0.032 nan 8.370 nan 0.000 0.494 175 A N 0.261 123.285 122.820 0.340 0.000 2.477 175 A HA 0.491 4.811 4.320 0.000 0.000 0.246 175 A C -0.125 177.652 177.584 0.323 0.000 1.078 175 A CA -0.396 51.858 52.037 0.363 0.000 0.770 175 A CB 0.814 19.929 19.000 0.190 0.000 1.011 175 A HN 0.378 nan 8.150 nan 0.000 0.494 176 V N 2.313 122.457 119.914 0.385 0.000 2.612 176 V HA 0.688 4.808 4.120 0.000 0.000 0.301 176 V C 0.054 176.337 176.094 0.316 0.000 1.059 176 V CA 0.172 62.655 62.300 0.304 0.000 0.886 176 V CB 1.363 33.361 31.823 0.291 0.000 1.007 176 V HN 1.593 nan 8.190 nan 0.000 0.426 177 A N 5.682 128.651 122.820 0.247 0.000 2.281 177 A HA 0.903 5.223 4.320 0.000 0.000 0.329 177 A C -1.570 176.159 177.584 0.242 0.000 1.122 177 A CA -0.580 51.595 52.037 0.229 0.000 0.850 177 A CB 1.410 20.497 19.000 0.146 0.000 1.207 177 A HN 1.448 nan 8.150 nan 0.000 0.495 178 Y N 0.291 120.626 120.300 0.057 0.000 2.332 178 Y HA 0.515 5.065 4.550 0.000 0.000 0.325 178 Y C -0.508 175.381 175.900 -0.018 0.000 1.054 178 Y CA -0.176 57.949 58.100 0.042 0.000 1.119 178 Y CB 1.806 40.325 38.460 0.097 0.000 1.168 178 Y HN 0.622 nan 8.280 nan 0.000 0.439 179 T N 6.043 120.278 114.554 -0.531 0.000 2.824 179 T HA 0.448 4.798 4.350 0.000 0.000 0.280 179 T C -1.309 173.017 174.700 -0.623 0.000 0.995 179 T CA -0.683 61.136 62.100 -0.468 0.000 1.009 179 T CB 1.324 70.017 68.868 -0.291 0.000 0.955 179 T HN 0.656 nan 8.240 nan 0.000 0.452 180 E N 2.057 122.017 120.200 -0.399 0.000 2.307 180 E HA 0.154 4.505 4.350 0.000 0.000 0.280 180 E C -1.700 174.800 176.600 -0.166 0.000 0.900 180 E CA -0.639 55.598 56.400 -0.271 0.000 0.790 180 E CB 1.252 30.852 29.700 -0.166 0.000 1.261 180 E HN 0.436 nan 8.360 nan 0.000 0.405 181 D N 3.634 123.945 120.400 -0.148 0.000 2.342 181 D HA 0.210 4.850 4.640 0.000 0.000 0.260 181 D C -1.277 174.933 176.300 -0.151 0.000 1.278 181 D CA 0.365 54.264 54.000 -0.169 0.000 0.910 181 D CB 0.962 41.689 40.800 -0.122 0.000 1.079 181 D HN 0.182 nan 8.370 nan 0.000 0.496 182 V N 5.124 124.895 119.914 -0.239 0.000 3.087 182 V HA 0.369 4.489 4.120 0.000 0.000 0.306 182 V C -1.572 174.293 176.094 -0.381 0.000 1.187 182 V CA -0.747 61.459 62.300 -0.157 0.000 0.999 182 V CB 2.002 33.830 31.823 0.008 0.000 1.049 182 V HN 0.405 nan 8.190 nan 0.000 0.431 183 Y N 4.398 124.619 120.300 -0.132 0.000 2.806 183 Y HA 0.326 4.876 4.550 0.000 0.000 0.364 183 Y C 1.246 177.184 175.900 0.064 0.000 1.101 183 Y CA -0.529 57.380 58.100 -0.318 0.000 1.256 183 Y CB 0.509 38.462 38.460 -0.845 0.000 1.363 183 Y HN 0.833 nan 8.280 nan 0.000 0.592 184 D N 0.130 120.724 120.400 0.324 0.000 2.213 184 D HA -0.059 4.581 4.640 0.000 0.000 0.205 184 D C 0.167 176.886 176.300 0.698 0.000 0.961 184 D CA 0.677 54.954 54.000 0.462 0.000 0.853 184 D CB 0.418 41.457 40.800 0.399 0.000 0.967 184 D HN 0.233 nan 8.370 nan 0.000 0.496 185 F N 0.100 120.389 119.950 0.565 0.000 2.654 185 F HA 0.463 4.990 4.527 0.000 0.000 0.314 185 F C -2.183 174.008 175.800 0.651 0.000 1.116 185 F CA -1.135 57.205 58.000 0.567 0.000 1.017 185 F CB 1.092 40.318 39.000 0.376 0.000 1.285 185 F HN 0.057 nan 8.300 nan 0.000 0.448 186 W N 4.903 126.038 121.300 -0.276 0.000 3.173 186 W HA 0.642 5.302 4.660 0.000 0.000 0.313 186 W C -2.138 174.166 176.519 -0.359 0.000 1.228 186 W CA -1.184 56.058 57.345 -0.170 0.000 1.185 186 W CB 1.095 30.607 29.460 0.087 0.000 1.390 186 W HN 0.822 nan 8.180 nan 0.000 0.568 187 R N 2.832 123.224 120.500 -0.180 0.000 2.607 187 R HA 0.424 4.764 4.340 0.000 0.000 0.278 187 R C -2.631 173.582 176.300 -0.145 0.000 1.637 187 R CA -1.384 54.533 56.100 -0.304 0.000 1.325 187 R CB 0.938 31.112 30.300 -0.209 0.000 1.211 187 R HN 0.229 nan 8.270 nan 0.000 0.565 188 P HA -0.010 nan 4.420 nan 0.000 0.265 188 P C -0.580 176.746 177.300 0.042 0.000 1.187 188 P CA 0.202 63.260 63.100 -0.070 0.000 0.766 188 P CB 0.673 32.258 31.700 -0.192 0.000 0.820 189 T N 2.406 117.013 114.554 0.088 0.000 2.866 189 T HA 0.278 4.628 4.350 0.000 0.000 0.293 189 T C 1.399 176.180 174.700 0.136 0.000 1.005 189 T CA 1.537 63.691 62.100 0.091 0.000 1.162 189 T CB -0.269 68.641 68.868 0.071 0.000 0.968 189 T HN 0.819 nan 8.240 nan 0.000 0.530 190 G N 2.689 111.546 108.800 0.095 0.000 2.376 190 G HA2 -0.177 3.783 3.960 0.000 0.000 0.208 190 G HA3 -0.177 3.783 3.960 0.000 0.000 0.208 190 G C 0.041 174.942 174.900 0.003 0.000 1.032 190 G CA -0.530 44.598 45.100 0.047 0.000 0.641 190 G HN 0.812 nan 8.290 nan 0.000 0.503 191 H N 1.798 120.820 119.070 -0.079 0.000 2.848 191 H HA 0.469 5.025 4.556 0.000 0.000 0.317 191 H C 1.598 176.817 175.328 -0.182 0.000 1.046 191 H CA 0.738 56.712 56.048 -0.123 0.000 1.470 191 H CB 1.433 31.119 29.762 -0.126 0.000 1.483 191 H HN 0.561 nan 8.280 nan 0.000 0.548 192 K N 4.087 124.341 120.400 -0.243 0.000 2.228 192 K HA -0.006 4.314 4.320 0.000 0.000 0.202 192 K C -0.020 176.288 176.600 -0.487 0.000 1.051 192 K CA 1.036 57.045 56.287 -0.463 0.000 0.960 192 K CB 0.130 32.143 32.500 -0.812 0.000 0.743 192 K HN 0.443 nan 8.250 nan 0.000 0.458 193 Y N -0.536 119.798 120.300 0.057 0.000 2.524 193 Y HA 0.479 5.029 4.550 0.000 0.000 0.344 193 Y C -2.539 173.312 175.900 -0.082 0.000 1.012 193 Y CA -3.809 54.302 58.100 0.019 0.000 1.068 193 Y CB 1.508 40.018 38.460 0.084 0.000 1.249 193 Y HN -0.147 nan 8.280 nan 0.000 0.468 194 P HA 0.196 nan 4.420 nan 0.000 0.272 194 P C -0.878 176.197 177.300 -0.374 0.000 1.230 194 P CA -0.192 62.653 63.100 -0.425 0.000 0.788 194 P CB 0.681 31.927 31.700 -0.757 0.000 0.949 195 L N 1.421 122.202 121.223 -0.736 0.000 2.317 195 L HA 0.696 5.036 4.340 0.000 0.000 0.281 195 L C -0.136 176.384 176.870 -0.584 0.000 1.024 195 L CA -0.710 53.676 54.840 -0.756 0.000 0.810 195 L CB 1.700 42.880 42.059 -1.466 0.000 1.240 195 L HN 0.138 nan 8.230 nan 0.000 0.427 196 V N 2.437 122.259 119.914 -0.153 0.000 2.932 196 V HA 0.383 4.503 4.120 0.000 0.000 0.307 196 V C -1.626 174.599 176.094 0.219 0.000 1.147 196 V CA -0.501 61.902 62.300 0.171 0.000 0.951 196 V CB 2.471 34.510 31.823 0.361 0.000 1.031 196 V HN 0.792 nan 8.190 nan 0.000 0.426 197 D N 4.140 124.735 120.400 0.324 0.000 2.493 197 D HA 0.356 4.997 4.640 0.000 0.000 0.235 197 D C 1.234 177.672 176.300 0.229 0.000 1.117 197 D CA 0.561 54.717 54.000 0.260 0.000 0.930 197 D CB 1.236 42.214 40.800 0.297 0.000 1.010 197 D HN 0.822 nan 8.370 nan 0.000 0.514 198 G N 3.148 112.050 108.800 0.169 0.000 2.703 198 G HA2 -0.406 3.554 3.960 0.000 0.000 0.222 198 G HA3 -0.406 3.554 3.960 0.000 0.000 0.222 198 G C 1.412 176.394 174.900 0.137 0.000 1.183 198 G CA 1.541 46.720 45.100 0.132 0.000 0.775 198 G HN 0.586 nan 8.290 nan 0.000 0.615 199 A N 0.059 122.948 122.820 0.116 0.000 1.877 199 A HA 0.089 4.409 4.320 0.000 0.000 0.216 199 A C 2.434 180.098 177.584 0.132 0.000 1.186 199 A CA 1.903 54.003 52.037 0.105 0.000 0.620 199 A CB -0.505 18.545 19.000 0.084 0.000 0.822 199 A HN 0.606 nan 8.150 nan 0.000 0.443 200 L N 0.892 122.211 121.223 0.160 0.000 2.083 200 L HA -0.156 4.184 4.340 0.000 0.000 0.209 200 L C 2.744 179.745 176.870 0.218 0.000 1.083 200 L CA 2.728 57.677 54.840 0.182 0.000 0.752 200 L CB -0.609 41.573 42.059 0.206 0.000 0.899 200 L HN 0.527 nan 8.230 nan 0.000 0.433 201 S N -0.676 115.179 115.700 0.258 0.000 2.383 201 S HA -0.184 4.286 4.470 0.000 0.000 0.227 201 S C 2.273 177.015 174.600 0.237 0.000 1.026 201 S CA 1.419 59.803 58.200 0.307 0.000 0.981 201 S CB -0.801 62.616 63.200 0.362 0.000 0.818 201 S HN 0.513 nan 8.310 nan 0.000 0.472 202 K N 1.621 122.126 120.400 0.174 0.000 2.057 202 K HA -0.082 4.238 4.320 0.000 0.000 0.207 202 K C 1.779 178.436 176.600 0.096 0.000 1.049 202 K CA 1.748 58.095 56.287 0.099 0.000 0.931 202 K CB -1.467 31.084 32.500 0.085 0.000 0.714 202 K HN 0.604 nan 8.250 nan 0.000 0.440 203 D N 0.037 120.507 120.400 0.116 0.000 2.149 203 D HA 0.030 4.670 4.640 0.000 0.000 0.201 203 D C 2.243 178.624 176.300 0.135 0.000 0.972 203 D CA 1.433 55.499 54.000 0.109 0.000 0.835 203 D CB -0.274 40.588 40.800 0.103 0.000 0.966 203 D HN 0.469 nan 8.370 nan 0.000 0.476 204 A N 0.293 123.218 122.820 0.176 0.000 1.902 204 A HA -0.215 4.105 4.320 0.000 0.000 0.217 204 A C 2.173 179.833 177.584 0.128 0.000 1.181 204 A CA 1.122 53.289 52.037 0.217 0.000 0.623 204 A CB -0.972 18.216 19.000 0.314 0.000 0.818 204 A HN 0.289 nan 8.150 nan 0.000 0.443 205 Y N 0.610 120.784 120.300 -0.209 0.000 2.114 205 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 205 Y C 2.010 177.784 175.900 -0.211 0.000 1.143 205 Y CA 1.845 59.561 58.100 -0.640 0.000 1.135 205 Y CB -0.313 37.868 38.460 -0.465 0.000 0.980 205 Y HN 0.269 nan 8.280 nan 0.000 0.499 206 I N -0.089 120.625 120.570 0.240 0.000 2.315 206 I HA -0.289 3.881 4.170 0.000 0.000 0.248 206 I C 2.709 178.896 176.117 0.115 0.000 1.117 206 I CA 1.579 63.001 61.300 0.203 0.000 1.404 206 I CB -0.463 37.611 38.000 0.123 0.000 1.071 206 I HN 0.164 nan 8.210 nan 0.000 0.419 207 R N 0.524 121.081 120.500 0.096 0.000 2.081 207 R HA -0.185 4.155 4.340 0.000 0.000 0.235 207 R C 2.514 178.844 176.300 0.049 0.000 1.131 207 R CA 1.859 57.999 56.100 0.067 0.000 0.960 207 R CB -0.247 30.121 30.300 0.113 0.000 0.856 207 R HN 0.185 nan 8.270 nan 0.000 0.436 208 S N -0.186 115.620 115.700 0.176 0.000 2.368 208 S HA -0.185 4.285 4.470 0.000 0.000 0.225 208 S C 1.659 176.325 174.600 0.109 0.000 1.030 208 S CA 1.334 59.736 58.200 0.336 0.000 0.999 208 S CB -0.446 63.161 63.200 0.678 0.000 0.844 208 S HN 0.477 nan 8.310 nan 0.000 0.459 209 F N 2.234 121.933 119.950 -0.417 0.000 2.102 209 F HA -0.053 4.474 4.527 0.000 0.000 0.298 209 F C 2.351 177.896 175.800 -0.424 0.000 1.105 209 F CA 1.973 59.318 58.000 -1.093 0.000 1.239 209 F CB -0.941 37.422 39.000 -1.061 0.000 0.991 209 F HN 0.301 nan 8.300 nan 0.000 0.474 210 Q N -0.354 119.202 119.800 -0.406 0.000 2.084 210 Q HA -0.225 4.116 4.340 0.000 0.000 0.202 210 Q C 2.166 177.962 176.000 -0.341 0.000 0.978 210 Q CA 1.616 57.195 55.803 -0.374 0.000 0.844 210 Q CB -0.391 28.246 28.738 -0.168 0.000 0.898 210 Q HN 0.469 nan 8.270 nan 0.000 0.426 211 Q N 0.199 119.772 119.800 -0.377 0.000 2.079 211 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 211 Q C 2.216 177.962 176.000 -0.424 0.000 0.974 211 Q CA 1.311 56.788 55.803 -0.543 0.000 0.840 211 Q CB -0.229 27.791 28.738 -1.195 0.000 0.898 211 Q HN 0.262 nan 8.270 nan 0.000 0.430 212 S N 0.652 116.195 115.700 -0.262 0.000 2.355 212 S HA -0.109 4.362 4.470 0.000 0.000 0.222 212 S C 1.363 175.905 174.600 -0.096 0.000 1.031 212 S CA 0.812 59.009 58.200 -0.005 0.000 0.993 212 S CB -0.451 62.940 63.200 0.318 0.000 0.859 212 S HN 0.591 nan 8.310 nan 0.000 0.453 213 W N 3.163 124.161 121.300 -0.504 0.000 2.335 213 W HA -0.190 4.470 4.660 0.000 0.000 0.311 213 W C 1.449 177.719 176.519 -0.415 0.000 1.213 213 W CA 1.366 58.271 57.345 -0.734 0.000 1.274 213 W CB -0.577 28.202 29.460 -1.135 0.000 1.148 213 W HN 0.267 nan 8.180 nan 0.000 0.498 214 N N 1.095 119.387 118.700 -0.680 0.000 2.069 214 N HA -0.244 4.496 4.740 0.000 0.000 0.191 214 N C 1.516 176.726 175.510 -0.500 0.000 1.031 214 N CA 2.254 54.917 53.050 -0.645 0.000 0.852 214 N CB -0.930 37.343 38.487 -0.356 0.000 1.018 214 N HN 0.249 nan 8.380 nan 0.000 0.423 215 E N 0.227 120.233 120.200 -0.323 0.000 2.106 215 E HA -0.160 4.190 4.350 0.000 0.000 0.192 215 E C 1.934 178.416 176.600 -0.197 0.000 0.984 215 E CA 0.832 57.112 56.400 -0.200 0.000 0.806 215 E CB -0.437 29.211 29.700 -0.087 0.000 0.750 215 E HN 0.492 nan 8.360 nan 0.000 0.458 216 Y N 0.359 120.453 120.300 -0.342 0.000 2.114 216 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 216 Y C 2.148 177.795 175.900 -0.421 0.000 1.143 216 Y CA 2.276 60.208 58.100 -0.281 0.000 1.135 216 Y CB -0.828 37.474 38.460 -0.264 0.000 0.980 216 Y HN 0.095 nan 8.280 nan 0.000 0.499 217 A N 0.686 123.076 122.820 -0.716 0.000 1.892 217 A HA -0.295 4.025 4.320 0.000 0.000 0.218 217 A C 2.324 179.621 177.584 -0.478 0.000 1.188 217 A CA 2.279 53.855 52.037 -0.768 0.000 0.631 217 A CB -0.960 17.352 19.000 -1.148 0.000 0.822 217 A HN 0.590 nan 8.150 nan 0.000 0.447 218 K N -0.568 119.586 120.400 -0.410 0.000 2.032 218 K HA -0.172 4.148 4.320 0.000 0.000 0.209 218 K C 2.304 178.766 176.600 -0.230 0.000 1.048 218 K CA 1.586 57.712 56.287 -0.268 0.000 0.927 218 K CB -0.195 32.172 32.500 -0.221 0.000 0.712 218 K HN 0.464 nan 8.250 nan 0.000 0.441 219 R N -0.289 120.062 120.500 -0.248 0.000 2.092 219 R HA -0.056 4.284 4.340 0.000 0.000 0.231 219 R C 2.177 178.338 176.300 -0.231 0.000 1.119 219 R CA 1.109 57.089 56.100 -0.200 0.000 0.970 219 R CB -0.011 30.193 30.300 -0.160 0.000 0.864 219 R HN 0.285 nan 8.270 nan 0.000 0.440 220 Q N -0.691 118.888 119.800 -0.368 0.000 2.408 220 Q HA 0.108 4.448 4.340 0.000 0.000 0.205 220 Q C 0.868 176.731 176.000 -0.229 0.000 0.919 220 Q CA 0.705 56.306 55.803 -0.336 0.000 0.932 220 Q CB 0.854 29.249 28.738 -0.572 0.000 1.058 220 Q HN 0.519 nan 8.270 nan 0.000 0.517 221 G N 1.865 110.531 108.800 -0.222 0.000 2.273 221 G HA2 -0.305 3.655 3.960 0.000 0.000 0.280 221 G HA3 -0.305 3.655 3.960 0.000 0.000 0.280 221 G C -0.028 174.805 174.900 -0.111 0.000 1.047 221 G CA 0.688 45.700 45.100 -0.147 0.000 0.869 221 G HN 0.218 nan 8.290 nan 0.000 0.502 222 K N -0.570 119.752 120.400 -0.130 0.000 2.280 222 K HA 0.796 5.117 4.320 0.000 0.000 0.234 222 K C 0.369 177.038 176.600 0.116 0.000 1.028 222 K CA -0.056 56.236 56.287 0.009 0.000 0.882 222 K CB 1.571 34.134 32.500 0.105 0.000 1.194 222 K HN 0.520 nan 8.250 nan 0.000 0.458 223 S N -0.554 115.318 115.700 0.286 0.000 2.651 223 S HA 0.313 4.783 4.470 0.000 0.000 0.279 223 S C 0.880 175.820 174.600 0.568 0.000 1.148 223 S CA -0.897 57.558 58.200 0.425 0.000 0.837 223 S CB 0.615 63.946 63.200 0.219 0.000 1.138 223 S HN 0.548 nan 8.310 nan 0.000 0.478 224 L N 0.837 122.343 121.223 0.472 0.000 2.127 224 L HA -0.090 4.250 4.340 0.000 0.000 0.211 224 L C 2.969 180.014 176.870 0.293 0.000 1.089 224 L CA 1.685 56.709 54.840 0.307 0.000 0.757 224 L CB -0.997 41.087 42.059 0.041 0.000 0.899 224 L HN 0.951 nan 8.230 nan 0.000 0.434 225 A N -0.277 122.658 122.820 0.193 0.000 2.076 225 A HA -0.216 4.104 4.320 0.000 0.000 0.220 225 A C 1.742 179.371 177.584 0.076 0.000 1.160 225 A CA 1.776 53.884 52.037 0.117 0.000 0.653 225 A CB -0.413 18.636 19.000 0.081 0.000 0.801 225 A HN 0.413 nan 8.150 nan 0.000 0.455 226 D N -1.436 118.988 120.400 0.040 0.000 2.363 226 D HA 0.086 4.726 4.640 0.000 0.000 0.220 226 D C -0.509 175.582 176.300 -0.348 0.000 0.994 226 D CA 0.417 54.316 54.000 -0.169 0.000 0.890 226 D CB -0.035 40.602 40.800 -0.273 0.000 0.906 226 D HN 0.422 nan 8.370 nan 0.000 0.530 227 F N 0.083 120.098 119.950 0.108 0.000 2.436 227 F HA 0.406 4.933 4.527 0.000 0.000 0.340 227 F C 1.296 177.126 175.800 0.050 0.000 1.113 227 F CA -0.926 57.125 58.000 0.085 0.000 1.022 227 F CB 1.752 40.805 39.000 0.089 0.000 1.128 227 F HN -0.227 nan 8.300 nan 0.000 0.466 228 A N 1.842 124.781 122.820 0.199 0.000 2.014 228 A HA 0.213 4.534 4.320 0.000 0.000 0.218 228 A C 0.774 178.432 177.584 0.124 0.000 1.163 228 A CA 1.150 53.260 52.037 0.122 0.000 0.652 228 A CB -0.070 18.979 19.000 0.081 0.000 0.808 228 A HN 0.568 nan 8.150 nan 0.000 0.449 229 S N -2.238 113.555 115.700 0.155 0.000 2.586 229 S HA 0.543 5.013 4.470 0.000 0.000 0.277 229 S C -1.682 172.938 174.600 0.034 0.000 1.131 229 S CA -0.688 57.567 58.200 0.092 0.000 0.848 229 S CB 0.474 63.703 63.200 0.047 0.000 1.091 229 S HN 0.266 nan 8.310 nan 0.000 0.453 230 L N 1.927 123.147 121.223 -0.005 0.000 2.334 230 L HA 0.728 5.068 4.340 0.000 0.000 0.273 230 L C -0.523 176.284 176.870 -0.104 0.000 1.013 230 L CA -0.817 53.915 54.840 -0.179 0.000 0.816 230 L CB 1.820 43.749 42.059 -0.218 0.000 1.278 230 L HN 0.758 nan 8.230 nan 0.000 0.431 231 C N 2.470 121.576 119.300 -0.323 0.000 2.431 231 C HA 0.718 5.178 4.460 0.000 0.000 0.321 231 C C -0.545 174.274 174.990 -0.284 0.000 1.202 231 C CA -0.536 58.373 59.018 -0.180 0.000 1.398 231 C CB 0.386 27.981 27.740 -0.241 0.000 2.047 231 C HN 0.570 nan 8.230 nan 0.000 0.465 232 F N 2.573 122.456 119.950 -0.112 0.000 2.594 232 F HA 0.447 4.974 4.527 0.000 0.000 0.335 232 F C 0.380 176.153 175.800 -0.044 0.000 1.058 232 F CA -0.664 57.318 58.000 -0.030 0.000 0.981 232 F CB 0.518 39.563 39.000 0.075 0.000 1.289 232 F HN 0.698 nan 8.300 nan 0.000 0.490 233 H N 0.443 119.631 119.070 0.197 0.000 2.803 233 H HA 0.467 5.023 4.556 0.000 0.000 0.330 233 H C -1.226 174.214 175.328 0.187 0.000 1.057 233 H CA -0.339 55.776 56.048 0.111 0.000 1.458 233 H CB 0.592 30.433 29.762 0.133 0.000 1.470 233 H HN 0.276 nan 8.280 nan 0.000 0.560 234 V N 9.662 129.262 119.914 -0.522 0.000 2.266 234 V HA 0.175 4.295 4.120 0.000 0.000 0.271 234 V C -1.573 174.227 176.094 -0.490 0.000 1.032 234 V CA -1.090 60.923 62.300 -0.479 0.000 0.806 234 V CB 1.250 32.915 31.823 -0.263 0.000 1.052 234 V HN 0.868 nan 8.190 nan 0.000 0.449 235 P HA 0.029 nan 4.420 nan 0.000 0.221 235 P C -0.058 177.322 177.300 0.133 0.000 1.155 235 P CA 1.044 64.106 63.100 -0.064 0.000 0.812 235 P CB 0.321 32.064 31.700 0.072 0.000 0.801 236 F N -4.082 115.752 119.950 -0.193 0.000 2.690 236 F HA 0.358 4.885 4.527 0.000 0.000 0.311 236 F C 1.087 176.779 175.800 -0.179 0.000 1.111 236 F CA -0.623 57.271 58.000 -0.178 0.000 1.003 236 F CB -0.708 38.192 39.000 -0.167 0.000 1.283 236 F HN -0.316 nan 8.300 nan 0.000 0.442 237 T N -1.594 112.913 114.554 -0.078 0.000 2.721 237 T HA -0.209 4.141 4.350 0.000 0.000 0.268 237 T C 1.516 176.158 174.700 -0.097 0.000 1.038 237 T CA 2.063 64.098 62.100 -0.108 0.000 1.145 237 T CB -0.538 68.281 68.868 -0.083 0.000 0.858 237 T HN 0.549 nan 8.240 nan 0.000 0.459 238 K N 0.116 120.472 120.400 -0.074 0.000 2.155 238 K HA 0.229 4.550 4.320 0.000 0.000 0.203 238 K C 2.247 178.600 176.600 -0.411 0.000 1.052 238 K CA 1.107 57.321 56.287 -0.120 0.000 0.948 238 K CB -0.788 31.767 32.500 0.090 0.000 0.728 238 K HN 0.581 nan 8.250 nan 0.000 0.448 239 M N 0.997 120.043 119.600 -0.924 0.000 2.080 239 M HA -0.032 4.449 4.480 0.000 0.000 0.260 239 M C 2.144 177.899 176.300 -0.910 0.000 1.068 239 M CA 2.164 56.770 55.300 -1.157 0.000 1.109 239 M CB -0.999 30.479 32.600 -1.871 0.000 1.342 239 M HN 0.294 nan 8.290 nan 0.000 0.405 240 G N -0.819 107.538 108.800 -0.739 0.000 2.408 240 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 240 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 240 G C 1.559 175.713 174.900 -1.243 0.000 1.150 240 G CA 1.216 45.830 45.100 -0.810 0.000 0.776 240 G HN 0.447 nan 8.290 nan 0.000 0.542 241 K N 1.003 120.792 120.400 -1.019 0.000 2.009 241 K HA -0.086 4.234 4.320 0.000 0.000 0.210 241 K C 2.702 178.903 176.600 -0.664 0.000 1.049 241 K CA 1.665 57.362 56.287 -0.984 0.000 0.929 241 K CB -0.450 31.742 32.500 -0.513 0.000 0.714 241 K HN 0.150 nan 8.250 nan 0.000 0.440 242 K N -0.159 119.943 120.400 -0.496 0.000 2.057 242 K HA -0.015 4.305 4.320 0.000 0.000 0.207 242 K C 2.352 178.758 176.600 -0.323 0.000 1.049 242 K CA 1.164 57.249 56.287 -0.337 0.000 0.931 242 K CB -1.087 31.257 32.500 -0.259 0.000 0.714 242 K HN 0.498 nan 8.250 nan 0.000 0.440 243 A N 0.821 123.379 122.820 -0.437 0.000 1.902 243 A HA -0.061 4.259 4.320 0.000 0.000 0.217 243 A C 2.219 179.640 177.584 -0.273 0.000 1.181 243 A CA 1.686 53.545 52.037 -0.298 0.000 0.623 243 A CB -0.572 18.214 19.000 -0.358 0.000 0.818 243 A HN 0.327 nan 8.150 nan 0.000 0.443 244 L N -0.090 120.771 121.223 -0.603 0.000 1.994 244 L HA -0.160 4.180 4.340 0.000 0.000 0.208 244 L C 2.195 178.962 176.870 -0.171 0.000 1.071 244 L CA 2.417 57.052 54.840 -0.342 0.000 0.745 244 L CB -0.676 41.022 42.059 -0.603 0.000 0.892 244 L HN 0.347 nan 8.230 nan 0.000 0.431 245 E N -0.042 120.012 120.200 -0.243 0.000 2.160 245 E HA -0.195 4.155 4.350 0.000 0.000 0.195 245 E C 2.296 178.845 176.600 -0.084 0.000 0.991 245 E CA 1.405 57.712 56.400 -0.154 0.000 0.810 245 E CB -0.537 29.062 29.700 -0.169 0.000 0.742 245 E HN 0.760 nan 8.360 nan 0.000 0.466 246 S N -0.541 115.122 115.700 -0.061 0.000 2.555 246 S HA -0.024 4.446 4.470 0.000 0.000 0.230 246 S C 1.912 176.515 174.600 0.006 0.000 0.978 246 S CA 1.029 59.219 58.200 -0.016 0.000 0.934 246 S CB -0.383 62.822 63.200 0.008 0.000 0.766 246 S HN 0.290 nan 8.310 nan 0.000 0.533 247 I N 0.969 121.545 120.570 0.009 0.000 4.338 247 I HA 0.482 4.652 4.170 0.000 0.000 0.315 247 I C 2.060 178.146 176.117 -0.051 0.000 1.262 247 I CA 0.181 61.462 61.300 -0.031 0.000 1.298 247 I CB -0.986 36.943 38.000 -0.118 0.000 1.257 247 I HN 0.513 nan 8.210 nan 0.000 0.444 248 I N -0.304 120.235 120.570 -0.052 0.000 2.756 248 I HA -0.004 4.166 4.170 0.000 0.000 0.262 248 I C 2.082 178.187 176.117 -0.021 0.000 1.225 248 I CA 1.671 62.944 61.300 -0.045 0.000 1.472 248 I CB -1.567 36.404 38.000 -0.048 0.000 1.094 248 I HN 0.367 nan 8.210 nan 0.000 0.454 249 D N 2.154 122.542 120.400 -0.020 0.000 2.172 249 D HA -0.301 4.339 4.640 0.000 0.000 0.196 249 D C 2.078 178.379 176.300 0.002 0.000 0.999 249 D CA 2.277 56.271 54.000 -0.011 0.000 0.856 249 D CB -1.403 39.390 40.800 -0.012 0.000 0.934 249 D HN 0.716 nan 8.370 nan 0.000 0.453 250 N N -0.193 118.514 118.700 0.012 0.000 2.396 250 N HA 0.450 5.191 4.740 0.000 0.000 0.180 250 N C 1.516 177.045 175.510 0.032 0.000 1.028 250 N CA 1.221 54.286 53.050 0.025 0.000 0.893 250 N CB -0.293 38.219 38.487 0.042 0.000 0.967 250 N HN 0.946 nan 8.380 nan 0.000 0.440 251 A N 1.282 124.120 122.820 0.029 0.000 2.346 251 A HA 0.461 4.781 4.320 0.000 0.000 0.252 251 A C 0.091 177.691 177.584 0.026 0.000 1.089 251 A CA 0.158 52.217 52.037 0.036 0.000 0.797 251 A CB 0.010 19.029 19.000 0.031 0.000 1.047 251 A HN 0.679 nan 8.150 nan 0.000 0.494 252 D N -0.446 119.972 120.400 0.030 0.000 2.354 252 D HA 0.189 4.830 4.640 0.000 0.000 0.247 252 D C 0.657 176.968 176.300 0.019 0.000 1.138 252 D CA -0.184 53.829 54.000 0.023 0.000 0.958 252 D CB 0.255 41.069 40.800 0.024 0.000 1.144 252 D HN 0.606 nan 8.370 nan 0.000 0.458 253 E N -0.368 119.840 120.200 0.014 0.000 2.130 253 E HA -0.268 4.082 4.350 0.000 0.000 0.196 253 E C 1.626 178.235 176.600 0.015 0.000 0.998 253 E CA 1.700 58.107 56.400 0.011 0.000 0.806 253 E CB -0.256 29.449 29.700 0.009 0.000 0.738 253 E HN 0.645 nan 8.360 nan 0.000 0.459 254 T N -0.042 114.524 114.554 0.019 0.000 2.777 254 T HA -0.129 4.221 4.350 0.000 0.000 0.266 254 T C 2.023 176.741 174.700 0.029 0.000 1.040 254 T CA 1.829 63.942 62.100 0.023 0.000 1.141 254 T CB -0.229 68.653 68.868 0.024 0.000 0.868 254 T HN 0.106 nan 8.240 nan 0.000 0.444 255 T N 1.886 116.460 114.554 0.034 0.000 2.777 255 T HA -0.042 4.308 4.350 0.000 0.000 0.266 255 T C 2.113 176.834 174.700 0.035 0.000 1.040 255 T CA 1.137 63.264 62.100 0.044 0.000 1.141 255 T CB -0.234 68.667 68.868 0.054 0.000 0.868 255 T HN 0.514 nan 8.240 nan 0.000 0.444 256 Q N 0.647 120.460 119.800 0.021 0.000 2.061 256 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 256 Q C 2.419 178.425 176.000 0.010 0.000 0.984 256 Q CA 1.399 57.207 55.803 0.008 0.000 0.846 256 Q CB -0.166 28.572 28.738 -0.001 0.000 0.902 256 Q HN 0.605 nan 8.270 nan 0.000 0.421 257 E N 1.014 121.223 120.200 0.014 0.000 2.051 257 E HA -0.237 4.113 4.350 0.000 0.000 0.192 257 E C 2.141 178.755 176.600 0.025 0.000 0.991 257 E CA 0.892 57.301 56.400 0.015 0.000 0.799 257 E CB 0.016 29.725 29.700 0.015 0.000 0.748 257 E HN 0.162 nan 8.360 nan 0.000 0.449 258 R N 0.328 120.847 120.500 0.033 0.000 2.073 258 R HA -0.127 4.213 4.340 0.000 0.000 0.234 258 R C 2.530 178.862 176.300 0.054 0.000 1.134 258 R CA 1.380 57.505 56.100 0.043 0.000 0.952 258 R CB -0.227 30.103 30.300 0.050 0.000 0.850 258 R HN 0.242 nan 8.270 nan 0.000 0.433 259 L N -0.050 121.206 121.223 0.056 0.000 2.093 259 L HA -0.087 4.253 4.340 0.000 0.000 0.208 259 L C 2.670 179.587 176.870 0.078 0.000 1.085 259 L CA 1.198 56.080 54.840 0.071 0.000 0.755 259 L CB -0.366 41.727 42.059 0.057 0.000 0.904 259 L HN 0.209 nan 8.230 nan 0.000 0.435 260 R N -0.695 119.830 120.500 0.042 0.000 2.092 260 R HA -0.121 4.219 4.340 0.000 0.000 0.231 260 R C 2.635 178.978 176.300 0.072 0.000 1.119 260 R CA 1.411 57.531 56.100 0.034 0.000 0.970 260 R CB -0.275 30.021 30.300 -0.006 0.000 0.864 260 R HN 0.212 nan 8.270 nan 0.000 0.440 261 S N -0.191 115.541 115.700 0.053 0.000 2.371 261 S HA -0.061 4.409 4.470 0.000 0.000 0.224 261 S C 2.070 176.697 174.600 0.045 0.000 1.029 261 S CA 1.264 59.490 58.200 0.043 0.000 0.978 261 S CB -0.289 62.930 63.200 0.031 0.000 0.833 261 S HN 0.489 nan 8.310 nan 0.000 0.466 262 G N -0.280 108.554 108.800 0.057 0.000 2.440 262 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 262 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 262 G C 1.302 176.220 174.900 0.030 0.000 1.154 262 G CA 1.045 46.169 45.100 0.041 0.000 0.767 262 G HN 0.618 nan 8.290 nan 0.000 0.552 263 Y N 1.571 121.856 120.300 -0.025 0.000 2.165 263 Y HA -0.142 4.408 4.550 0.000 0.000 0.286 263 Y C 2.818 178.672 175.900 -0.078 0.000 1.155 263 Y CA 2.066 60.138 58.100 -0.046 0.000 1.164 263 Y CB 0.073 38.486 38.460 -0.078 0.000 0.978 263 Y HN 0.171 nan 8.280 nan 0.000 0.513 264 E N 0.149 120.335 120.200 -0.022 0.000 2.110 264 E HA -0.195 4.155 4.350 0.000 0.000 0.193 264 E C 1.785 178.288 176.600 -0.161 0.000 0.988 264 E CA 1.437 57.783 56.400 -0.089 0.000 0.804 264 E CB -0.370 29.328 29.700 -0.005 0.000 0.745 264 E HN 0.618 nan 8.360 nan 0.000 0.458 265 D N 0.407 120.728 120.400 -0.131 0.000 2.183 265 D HA -0.054 4.586 4.640 0.000 0.000 0.203 265 D C 1.767 177.921 176.300 -0.243 0.000 0.969 265 D CA 1.124 55.035 54.000 -0.149 0.000 0.842 265 D CB -0.063 40.681 40.800 -0.093 0.000 0.957 265 D HN 0.132 nan 8.370 nan 0.000 0.484 266 A N 0.732 123.383 122.820 -0.281 0.000 2.014 266 A HA -0.079 4.242 4.320 0.000 0.000 0.218 266 A C 2.128 179.468 177.584 -0.408 0.000 1.163 266 A CA 1.275 53.112 52.037 -0.333 0.000 0.652 266 A CB -0.246 18.567 19.000 -0.313 0.000 0.808 266 A HN 0.232 nan 8.150 nan 0.000 0.449 267 V N -2.808 116.815 119.914 -0.485 0.000 3.444 267 V HA 0.141 4.261 4.120 0.000 0.000 0.308 267 V C 1.201 177.142 176.094 -0.256 0.000 1.371 267 V CA 1.035 63.086 62.300 -0.415 0.000 1.141 267 V CB -0.251 31.250 31.823 -0.537 0.000 1.037 267 V HN 0.371 nan 8.190 nan 0.000 0.433 268 D N 0.704 120.973 120.400 -0.219 0.000 2.092 268 D HA -0.220 4.420 4.640 0.000 0.000 0.193 268 D C 1.821 178.212 176.300 0.151 0.000 0.994 268 D CA 2.079 56.043 54.000 -0.060 0.000 0.828 268 D CB -0.120 40.627 40.800 -0.088 0.000 0.963 268 D HN 0.468 nan 8.370 nan 0.000 0.450 269 Y N 0.590 120.867 120.300 -0.038 0.000 2.220 269 Y HA -0.008 4.542 4.550 0.000 0.000 0.291 269 Y C 2.170 178.017 175.900 -0.089 0.000 1.129 269 Y CA 0.973 59.055 58.100 -0.029 0.000 1.161 269 Y CB -1.238 37.100 38.460 -0.204 0.000 0.997 269 Y HN 0.061 nan 8.280 nan 0.000 0.522 270 N N 0.190 118.877 118.700 -0.022 0.000 2.205 270 N HA -0.182 4.558 4.740 0.000 0.000 0.186 270 N C 1.874 177.299 175.510 -0.142 0.000 1.015 270 N CA 1.224 54.208 53.050 -0.109 0.000 0.862 270 N CB -0.384 38.005 38.487 -0.162 0.000 0.986 270 N HN 0.267 nan 8.380 nan 0.000 0.429 271 R N -0.099 120.268 120.500 -0.222 0.000 2.120 271 R HA -0.106 4.234 4.340 0.000 0.000 0.234 271 R C 0.477 176.452 176.300 -0.542 0.000 1.123 271 R CA 1.222 57.067 56.100 -0.424 0.000 0.975 271 R CB -0.105 29.824 30.300 -0.619 0.000 0.866 271 R HN 0.336 nan 8.270 nan 0.000 0.446 272 Y N -1.042 119.217 120.300 -0.068 0.000 2.571 272 Y HA 0.192 4.742 4.550 0.000 0.000 0.275 272 Y C 0.997 176.831 175.900 -0.109 0.000 1.179 272 Y CA -0.430 57.606 58.100 -0.106 0.000 1.242 272 Y CB 0.946 39.324 38.460 -0.135 0.000 1.126 272 Y HN -0.122 nan 8.280 nan 0.000 0.524 273 V N -2.256 117.650 119.914 -0.013 0.000 3.177 273 V HA 0.635 4.755 4.120 0.000 0.000 0.219 273 V C 1.000 177.067 176.094 -0.044 0.000 1.344 273 V CA 0.408 62.696 62.300 -0.020 0.000 1.324 273 V CB 0.393 32.193 31.823 -0.039 0.000 1.165 273 V HN 0.357 nan 8.190 nan 0.000 0.510 274 G N 1.182 109.941 108.800 -0.067 0.000 2.498 274 G HA2 -0.132 3.828 3.960 0.000 0.000 0.651 274 G HA3 -0.132 3.828 3.960 0.000 0.000 0.651 274 G C -0.865 174.005 174.900 -0.050 0.000 1.284 274 G CA -0.127 44.935 45.100 -0.063 0.000 0.950 274 G HN 0.420 nan 8.290 nan 0.000 0.511 275 N N 0.429 119.113 118.700 -0.026 0.000 2.475 275 N HA 0.370 5.110 4.740 0.000 0.000 0.267 275 N C 1.238 176.689 175.510 -0.098 0.000 1.169 275 N CA 0.163 53.208 53.050 -0.010 0.000 0.947 275 N CB 0.306 38.844 38.487 0.086 0.000 1.061 275 N HN 1.080 nan 8.380 nan 0.000 0.466 276 I N 1.187 121.739 120.570 -0.030 0.000 3.762 276 I HA 0.223 4.393 4.170 0.000 0.000 0.333 276 I C -0.182 176.008 176.117 0.121 0.000 1.566 276 I CA -0.621 60.658 61.300 -0.034 0.000 1.129 276 I CB -0.281 37.736 38.000 0.029 0.000 1.218 276 I HN 0.229 nan 8.210 nan 0.000 0.456 277 Y N 1.429 121.834 120.300 0.174 0.000 2.817 277 Y HA -0.479 4.071 4.550 0.000 0.000 0.471 277 Y C 2.617 178.604 175.900 0.146 0.000 1.142 277 Y CA 2.253 60.456 58.100 0.171 0.000 2.725 277 Y CB -1.996 36.530 38.460 0.110 0.000 1.169 277 Y HN 0.495 nan 8.280 nan 0.000 0.619 278 T N -1.768 112.967 114.554 0.301 0.000 2.849 278 T HA -0.052 4.298 4.350 0.000 0.000 0.270 278 T C 1.853 176.697 174.700 0.241 0.000 1.066 278 T CA 1.868 64.077 62.100 0.181 0.000 1.130 278 T CB -1.045 67.893 68.868 0.118 0.000 0.864 278 T HN 0.814 nan 8.240 nan 0.000 0.481 279 G N 0.296 109.238 108.800 0.237 0.000 2.683 279 G HA2 0.095 4.055 3.960 0.000 0.000 0.213 279 G HA3 0.095 4.055 3.960 0.000 0.000 0.213 279 G C 1.691 176.701 174.900 0.183 0.000 1.142 279 G CA 0.448 45.691 45.100 0.237 0.000 0.793 279 G HN 0.525 nan 8.290 nan 0.000 0.534 280 S N 0.796 116.602 115.700 0.177 0.000 2.368 280 S HA -0.215 4.256 4.470 0.000 0.000 0.226 280 S C 2.182 176.775 174.600 -0.011 0.000 1.044 280 S CA 1.500 59.751 58.200 0.084 0.000 1.062 280 S CB -0.364 62.910 63.200 0.123 0.000 0.931 280 S HN 0.336 nan 8.310 nan 0.000 0.440 281 L N 0.708 121.917 121.223 -0.023 0.000 2.042 281 L HA -0.094 4.246 4.340 0.000 0.000 0.210 281 L C 1.873 178.473 176.870 -0.451 0.000 1.076 281 L CA 1.831 56.494 54.840 -0.294 0.000 0.749 281 L CB -0.918 40.828 42.059 -0.521 0.000 0.893 281 L HN 0.281 nan 8.230 nan 0.000 0.432 282 Y N -1.281 119.028 120.300 0.015 0.000 2.457 282 Y HA -0.044 4.506 4.550 0.000 0.000 0.292 282 Y C 2.158 178.041 175.900 -0.029 0.000 1.125 282 Y CA 0.964 59.065 58.100 0.002 0.000 1.254 282 Y CB -0.476 37.999 38.460 0.025 0.000 1.012 282 Y HN 0.290 nan 8.280 nan 0.000 0.555 283 L N -1.028 120.197 121.223 0.003 0.000 2.131 283 L HA -0.066 4.274 4.340 0.000 0.000 0.206 283 L C 2.398 179.168 176.870 -0.167 0.000 1.087 283 L CA 1.770 56.523 54.840 -0.144 0.000 0.767 283 L CB -1.037 40.881 42.059 -0.234 0.000 0.917 283 L HN 0.098 nan 8.230 nan 0.000 0.441 284 S N -0.785 114.816 115.700 -0.164 0.000 2.382 284 S HA -0.157 4.313 4.470 0.000 0.000 0.228 284 S C 2.018 176.511 174.600 -0.180 0.000 1.027 284 S CA 1.452 59.530 58.200 -0.203 0.000 0.991 284 S CB -0.535 62.541 63.200 -0.208 0.000 0.823 284 S HN 0.475 nan 8.310 nan 0.000 0.469 285 L N 1.782 122.929 121.223 -0.128 0.000 2.017 285 L HA 0.053 4.393 4.340 0.000 0.000 0.208 285 L C 2.029 178.882 176.870 -0.027 0.000 1.073 285 L CA 1.753 56.549 54.840 -0.073 0.000 0.745 285 L CB -0.713 41.351 42.059 0.007 0.000 0.894 285 L HN 0.410 nan 8.230 nan 0.000 0.432 286 I N -1.274 119.305 120.570 0.014 0.000 2.208 286 I HA -0.323 3.848 4.170 0.000 0.000 0.245 286 I C 2.674 178.776 176.117 -0.024 0.000 1.097 286 I CA 1.554 62.908 61.300 0.090 0.000 1.363 286 I CB -0.589 37.507 38.000 0.158 0.000 1.051 286 I HN 0.342 nan 8.210 nan 0.000 0.413 287 S N 0.917 116.468 115.700 -0.249 0.000 2.370 287 S HA -0.203 4.267 4.470 0.000 0.000 0.226 287 S C 1.996 176.362 174.600 -0.391 0.000 1.033 287 S CA 1.525 59.314 58.200 -0.685 0.000 1.011 287 S CB -0.343 62.454 63.200 -0.672 0.000 0.852 287 S HN 0.340 nan 8.310 nan 0.000 0.457 288 L N 1.703 122.789 121.223 -0.228 0.000 2.017 288 L HA 0.050 4.390 4.340 0.000 0.000 0.208 288 L C 2.104 178.944 176.870 -0.050 0.000 1.073 288 L CA 1.781 56.537 54.840 -0.139 0.000 0.745 288 L CB -0.729 41.259 42.059 -0.117 0.000 0.894 288 L HN 0.386 nan 8.230 nan 0.000 0.432 289 L N -0.838 120.386 121.223 0.002 0.000 2.131 289 L HA -0.174 4.166 4.340 0.000 0.000 0.210 289 L C 2.422 179.410 176.870 0.196 0.000 1.092 289 L CA 1.482 56.398 54.840 0.126 0.000 0.759 289 L CB -0.542 41.613 42.059 0.160 0.000 0.903 289 L HN 0.412 nan 8.230 nan 0.000 0.435 290 E N -0.607 119.664 120.200 0.118 0.000 2.166 290 E HA -0.052 4.299 4.350 0.000 0.000 0.192 290 E C 1.699 178.337 176.600 0.064 0.000 0.967 290 E CA 0.288 56.771 56.400 0.138 0.000 0.840 290 E CB 0.089 29.939 29.700 0.250 0.000 0.795 290 E HN 0.440 nan 8.360 nan 0.000 0.470 291 N N 0.874 119.551 118.700 -0.040 0.000 2.354 291 N HA -0.029 4.711 4.740 0.000 0.000 0.179 291 N C 0.651 176.156 175.510 -0.009 0.000 1.021 291 N CA 0.422 53.445 53.050 -0.045 0.000 0.887 291 N CB 0.296 38.696 38.487 -0.145 0.000 0.974 291 N HN 0.014 nan 8.380 nan 0.000 0.437 292 R N 0.827 121.331 120.500 0.006 0.000 2.643 292 R HA 0.155 4.495 4.340 0.000 0.000 0.272 292 R C -0.863 175.485 176.300 0.081 0.000 0.995 292 R CA -0.385 55.734 56.100 0.032 0.000 1.032 292 R CB 0.927 31.239 30.300 0.020 0.000 1.126 292 R HN -0.111 nan 8.270 nan 0.000 0.505 293 D N 3.934 124.382 120.400 0.079 0.000 3.035 293 D HA 0.134 4.774 4.640 0.000 0.000 0.290 293 D C -0.112 176.269 176.300 0.135 0.000 1.360 293 D CA -0.070 53.990 54.000 0.101 0.000 0.862 293 D CB 0.310 41.144 40.800 0.057 0.000 1.078 293 D HN 0.354 nan 8.370 nan 0.000 0.487 294 L N 0.963 122.289 121.223 0.171 0.000 2.514 294 L HA -0.041 4.299 4.340 0.000 0.000 0.280 294 L C 1.207 178.213 176.870 0.227 0.000 1.223 294 L CA 0.451 55.383 54.840 0.152 0.000 0.864 294 L CB 0.403 42.517 42.059 0.091 0.000 1.118 294 L HN -0.072 nan 8.230 nan 0.000 0.494 295 Q N 1.487 121.380 119.800 0.155 0.000 2.306 295 Q HA 0.428 4.768 4.340 0.000 0.000 0.241 295 Q C 0.034 176.147 176.000 0.187 0.000 0.948 295 Q CA -0.701 55.203 55.803 0.169 0.000 0.886 295 Q CB 1.349 30.148 28.738 0.101 0.000 1.227 295 Q HN 0.753 nan 8.270 nan 0.000 0.457 296 A N 0.734 123.695 122.820 0.234 0.000 2.466 296 A HA 0.412 4.733 4.320 0.000 0.000 0.238 296 A C 1.158 178.799 177.584 0.095 0.000 1.074 296 A CA 0.727 52.880 52.037 0.194 0.000 0.774 296 A CB -0.442 18.684 19.000 0.209 0.000 1.015 296 A HN 0.998 nan 8.150 nan 0.000 0.498 297 G N 0.046 108.880 108.800 0.057 0.000 2.253 297 G HA2 -0.188 3.772 3.960 0.000 0.000 0.251 297 G HA3 -0.188 3.772 3.960 0.000 0.000 0.251 297 G C 0.171 175.086 174.900 0.025 0.000 0.998 297 G CA 0.438 45.561 45.100 0.039 0.000 0.621 297 G HN 0.812 nan 8.290 nan 0.000 0.524 298 E N 1.027 121.241 120.200 0.023 0.000 2.349 298 E HA 0.514 4.864 4.350 0.000 0.000 0.262 298 E C 0.077 176.686 176.600 0.015 0.000 1.088 298 E CA 0.155 56.566 56.400 0.019 0.000 0.899 298 E CB 0.857 30.576 29.700 0.031 0.000 1.044 298 E HN 0.195 nan 8.360 nan 0.000 0.420 299 T N 2.026 116.595 114.554 0.026 0.000 2.795 299 T HA 0.528 4.878 4.350 0.000 0.000 0.282 299 T C 0.439 175.253 174.700 0.190 0.000 0.980 299 T CA -0.445 61.696 62.100 0.068 0.000 1.012 299 T CB 0.501 69.358 68.868 -0.018 0.000 0.936 299 T HN 0.204 nan 8.240 nan 0.000 0.457 300 I N 2.100 122.782 120.570 0.186 0.000 2.441 300 I HA 0.533 4.703 4.170 0.000 0.000 0.295 300 I C 0.761 176.944 176.117 0.111 0.000 0.994 300 I CA -0.761 60.623 61.300 0.141 0.000 1.144 300 I CB 1.693 39.681 38.000 -0.020 0.000 1.314 300 I HN 0.694 nan 8.210 nan 0.000 0.445 301 G N 6.692 115.410 108.800 -0.137 0.000 2.368 301 G HA2 0.675 4.635 3.960 0.000 0.000 0.320 301 G HA3 0.675 4.635 3.960 0.000 0.000 0.320 301 G C -1.109 173.212 174.900 -0.964 0.000 1.158 301 G CA -0.318 44.342 45.100 -0.733 0.000 0.912 301 G HN 0.305 nan 8.290 nan 0.000 0.456 302 L N 1.893 122.313 121.223 -1.338 0.000 2.346 302 L HA 0.578 4.918 4.340 0.000 0.000 0.276 302 L C -0.772 175.415 176.870 -1.138 0.000 1.006 302 L CA -0.822 53.325 54.840 -1.156 0.000 0.817 302 L CB 2.083 43.487 42.059 -1.092 0.000 1.272 302 L HN 0.489 nan 8.230 nan 0.000 0.421 303 F N 2.074 121.536 119.950 -0.813 0.000 2.449 303 F HA 0.663 5.190 4.527 0.000 0.000 0.342 303 F C -0.032 175.690 175.800 -0.130 0.000 1.127 303 F CA -0.447 57.341 58.000 -0.354 0.000 0.975 303 F CB 1.733 40.648 39.000 -0.141 0.000 1.146 303 F HN 0.412 nan 8.300 nan 0.000 0.444 304 S N 6.197 121.473 115.700 -0.706 0.000 2.475 304 S HA 0.568 5.038 4.470 0.000 0.000 0.298 304 S C -1.631 172.507 174.600 -0.769 0.000 1.119 304 S CA -0.258 57.654 58.200 -0.479 0.000 1.085 304 S CB 0.519 63.705 63.200 -0.023 0.000 1.028 304 S HN 0.647 nan 8.310 nan 0.000 0.489 305 Y N 2.284 122.191 120.300 -0.654 0.000 2.512 305 Y HA 0.682 5.232 4.550 0.000 0.000 0.348 305 Y C -0.173 175.526 175.900 -0.335 0.000 0.990 305 Y CA -0.507 57.271 58.100 -0.536 0.000 1.033 305 Y CB 2.011 40.158 38.460 -0.522 0.000 1.259 305 Y HN 0.788 nan 8.280 nan 0.000 0.461 306 G N 2.667 110.770 108.800 -1.163 0.000 2.733 306 G HA2 0.449 4.409 3.960 0.000 0.000 0.289 306 G HA3 0.449 4.409 3.960 0.000 0.000 0.289 306 G C -1.411 172.868 174.900 -1.034 0.000 1.473 306 G CA -0.759 43.860 45.100 -0.801 0.000 1.123 306 G HN 0.676 nan 8.290 nan 0.000 0.544 307 S N -0.235 115.102 115.700 -0.607 0.000 2.569 307 S HA 0.489 4.959 4.470 0.000 0.000 0.274 307 S C 1.544 176.063 174.600 -0.135 0.000 1.353 307 S CA 1.434 59.523 58.200 -0.186 0.000 1.023 307 S CB 1.133 64.424 63.200 0.152 0.000 0.876 307 S HN 2.067 nan 8.310 nan 0.000 0.540 308 G N 0.620 109.378 108.800 -0.070 0.000 2.612 308 G HA2 -0.157 3.803 3.960 0.000 0.000 0.200 308 G HA3 -0.157 3.803 3.960 0.000 0.000 0.200 308 G C -0.003 174.751 174.900 -0.243 0.000 1.053 308 G CA 0.139 45.121 45.100 -0.196 0.000 0.707 308 G HN 1.489 nan 8.290 nan 0.000 0.497 309 S N -1.108 114.479 115.700 -0.189 0.000 2.618 309 S HA 0.842 5.312 4.470 0.000 0.000 0.277 309 S C -1.202 173.230 174.600 -0.280 0.000 1.138 309 S CA -0.203 57.861 58.200 -0.227 0.000 0.844 309 S CB 2.937 66.113 63.200 -0.040 0.000 1.127 309 S HN 1.292 nan 8.310 nan 0.000 0.474 310 V N 0.622 120.271 119.914 -0.442 0.000 2.733 310 V HA 0.843 4.963 4.120 0.000 0.000 0.306 310 V C 0.407 176.210 176.094 -0.485 0.000 1.084 310 V CA -0.059 61.935 62.300 -0.510 0.000 0.905 310 V CB 1.700 33.008 31.823 -0.858 0.000 1.010 310 V HN 1.332 nan 8.190 nan 0.000 0.424 311 G N 2.386 111.110 108.800 -0.126 0.000 2.533 311 G HA2 0.812 4.772 3.960 0.000 0.000 0.304 311 G HA3 0.812 4.772 3.960 0.000 0.000 0.304 311 G C -1.523 173.494 174.900 0.196 0.000 1.263 311 G CA -0.457 44.728 45.100 0.141 0.000 0.964 311 G HN 0.701 nan 8.290 nan 0.000 0.479 312 E N -0.338 120.018 120.200 0.260 0.000 2.335 312 E HA 0.501 4.851 4.350 0.000 0.000 0.280 312 E C -2.205 174.696 176.600 0.500 0.000 0.918 312 E CA -0.711 55.932 56.400 0.405 0.000 0.765 312 E CB 2.377 32.342 29.700 0.442 0.000 1.218 312 E HN 0.288 nan 8.360 nan 0.000 0.425 313 F N 5.243 125.418 119.950 0.376 0.000 2.529 313 F HA 0.603 5.130 4.527 0.000 0.000 0.320 313 F C -1.575 174.317 175.800 0.154 0.000 1.118 313 F CA -0.284 57.832 58.000 0.193 0.000 0.915 313 F CB 1.005 40.052 39.000 0.079 0.000 1.161 313 F HN 0.487 nan 8.300 nan 0.000 0.445 314 Y N 1.798 121.894 120.300 -0.340 0.000 2.705 314 Y HA 0.778 5.328 4.550 0.000 0.000 0.332 314 Y C -1.254 174.520 175.900 -0.210 0.000 1.221 314 Y CA -1.133 56.934 58.100 -0.054 0.000 1.059 314 Y CB 0.875 39.367 38.460 0.054 0.000 1.298 314 Y HN 0.553 nan 8.280 nan 0.000 0.459 315 S N 1.132 116.988 115.700 0.259 0.000 2.709 315 S HA 1.018 5.488 4.470 0.000 0.000 0.302 315 S C -0.987 173.774 174.600 0.269 0.000 1.127 315 S CA -0.285 58.044 58.200 0.215 0.000 0.905 315 S CB 1.832 65.369 63.200 0.562 0.000 1.151 315 S HN 1.838 nan 8.310 nan 0.000 0.510 316 A N 0.768 123.698 122.820 0.183 0.000 2.604 316 A HA 0.822 5.142 4.320 0.000 0.000 0.295 316 A C -0.407 177.231 177.584 0.090 0.000 1.067 316 A CA -0.460 51.664 52.037 0.146 0.000 0.683 316 A CB 1.185 20.268 19.000 0.138 0.000 1.281 316 A HN 1.649 nan 8.150 nan 0.000 0.407 317 T N -0.187 114.402 114.554 0.058 0.000 2.856 317 T HA 0.684 5.034 4.350 0.000 0.000 0.283 317 T C -0.307 174.379 174.700 -0.024 0.000 1.008 317 T CA -0.581 61.533 62.100 0.023 0.000 0.997 317 T CB 0.700 69.588 68.868 0.034 0.000 0.992 317 T HN 0.567 nan 8.240 nan 0.000 0.454 318 L N 2.694 123.871 121.223 -0.077 0.000 2.426 318 L HA 0.433 4.773 4.340 0.000 0.000 0.271 318 L C 0.177 177.032 176.870 -0.026 0.000 1.169 318 L CA -0.728 54.012 54.840 -0.167 0.000 0.836 318 L CB 0.834 42.673 42.059 -0.366 0.000 1.112 318 L HN 0.502 nan 8.230 nan 0.000 0.465 319 V N 1.825 121.755 119.914 0.026 0.000 2.617 319 V HA 0.156 4.276 4.120 0.000 0.000 0.298 319 V C -0.029 176.181 176.094 0.193 0.000 1.048 319 V CA -0.909 61.446 62.300 0.093 0.000 0.964 319 V CB 1.658 33.518 31.823 0.061 0.000 1.004 319 V HN 0.640 nan 8.190 nan 0.000 0.466 320 E N 2.500 122.784 120.200 0.140 0.000 2.480 320 E HA 0.377 4.728 4.350 0.000 0.000 0.258 320 E C 1.067 177.756 176.600 0.147 0.000 0.984 320 E CA 1.323 57.809 56.400 0.143 0.000 0.930 320 E CB -0.018 29.737 29.700 0.091 0.000 0.936 320 E HN 1.042 nan 8.360 nan 0.000 0.466 321 G N 2.619 111.498 108.800 0.132 0.000 2.136 321 G HA2 -0.392 3.568 3.960 0.000 0.000 0.242 321 G HA3 -0.392 3.568 3.960 0.000 0.000 0.242 321 G C 0.700 175.686 174.900 0.142 0.000 0.989 321 G CA 0.570 45.724 45.100 0.089 0.000 0.682 321 G HN 0.692 nan 8.290 nan 0.000 0.522 322 Y N 0.064 120.442 120.300 0.129 0.000 2.256 322 Y HA 0.064 4.614 4.550 0.000 0.000 0.288 322 Y C 2.327 178.337 175.900 0.183 0.000 1.155 322 Y CA 1.551 59.741 58.100 0.151 0.000 1.203 322 Y CB -0.298 38.214 38.460 0.086 0.000 0.980 322 Y HN 0.172 nan 8.280 nan 0.000 0.530 323 K N 0.765 120.754 120.400 -0.686 0.000 2.211 323 K HA -0.157 4.163 4.320 0.000 0.000 0.204 323 K C 1.144 177.665 176.600 -0.132 0.000 1.047 323 K CA 1.407 57.426 56.287 -0.446 0.000 0.935 323 K CB -0.477 31.737 32.500 -0.477 0.000 0.728 323 K HN 0.556 nan 8.250 nan 0.000 0.452 324 D N -0.208 120.150 120.400 -0.071 0.000 2.371 324 D HA -0.075 4.565 4.640 0.000 0.000 0.221 324 D C 0.630 176.766 176.300 -0.274 0.000 0.986 324 D CA 0.820 54.734 54.000 -0.144 0.000 0.899 324 D CB 0.021 40.720 40.800 -0.169 0.000 0.902 324 D HN 0.373 nan 8.370 nan 0.000 0.530 325 H N -0.871 118.214 119.070 0.024 0.000 2.528 325 H HA 0.336 4.892 4.556 0.000 0.000 0.282 325 H C 0.284 175.664 175.328 0.086 0.000 1.097 325 H CA -0.158 55.925 56.048 0.059 0.000 1.121 325 H CB 0.472 30.286 29.762 0.087 0.000 1.590 325 H HN -0.047 nan 8.280 nan 0.000 0.553 326 L N -0.479 120.827 121.223 0.138 0.000 2.331 326 L HA 0.374 4.714 4.340 0.000 0.000 0.268 326 L C -0.132 176.755 176.870 0.027 0.000 1.015 326 L CA -0.596 54.333 54.840 0.149 0.000 0.807 326 L CB 1.806 43.978 42.059 0.188 0.000 1.293 326 L HN -0.042 nan 8.230 nan 0.000 0.451 327 D N -0.929 119.433 120.400 -0.062 0.000 2.739 327 D HA 0.072 4.712 4.640 0.000 0.000 0.335 327 D C 0.723 176.756 176.300 -0.444 0.000 1.216 327 D CA -0.285 53.542 54.000 -0.289 0.000 0.808 327 D CB 1.398 41.961 40.800 -0.396 0.000 1.121 327 D HN 0.676 nan 8.370 nan 0.000 0.499 328 Q N 1.095 120.845 119.800 -0.084 0.000 2.096 328 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 328 Q C 2.339 178.348 176.000 0.015 0.000 0.982 328 Q CA 2.196 58.052 55.803 0.088 0.000 0.850 328 Q CB -0.128 28.693 28.738 0.140 0.000 0.901 328 Q HN 0.504 nan 8.270 nan 0.000 0.422 329 A N 0.951 123.743 122.820 -0.048 0.000 1.865 329 A HA -0.180 4.140 4.320 0.000 0.000 0.217 329 A C 2.365 179.900 177.584 -0.081 0.000 1.191 329 A CA 2.042 54.049 52.037 -0.049 0.000 0.623 329 A CB -1.310 nan 19.000 nan 0.000 0.826 329 A HN 0.613 nan 8.150 nan 0.000 0.444 330 A N -0.820 121.908 122.820 -0.153 0.000 1.908 330 A HA -0.209 4.111 4.320 0.000 0.000 0.218 330 A C 1.923 179.437 177.584 -0.117 0.000 1.181 330 A CA 1.821 53.763 52.037 -0.159 0.000 0.627 330 A CB -1.061 17.808 19.000 -0.219 0.000 0.818 330 A HN 0.789 nan 8.150 nan 0.000 0.445 331 H N -0.850 118.157 119.070 -0.104 0.000 2.357 331 H HA -0.086 4.470 4.556 0.000 0.000 0.301 331 H C 2.435 177.642 175.328 -0.202 0.000 1.082 331 H CA 1.354 57.294 56.048 -0.180 0.000 1.342 331 H CB 0.152 29.914 29.762 0.001 0.000 1.389 331 H HN 0.398 nan 8.280 nan 0.000 0.511 332 K N 0.454 120.852 120.400 -0.004 0.000 2.057 332 K HA -0.049 4.272 4.320 0.000 0.000 0.207 332 K C 2.528 179.078 176.600 -0.084 0.000 1.049 332 K CA 0.743 56.996 56.287 -0.056 0.000 0.931 332 K CB -0.611 31.889 32.500 0.001 0.000 0.714 332 K HN 0.453 nan 8.250 nan 0.000 0.440 333 A N 0.928 123.708 122.820 -0.068 0.000 1.873 333 A HA -0.063 4.257 4.320 0.000 0.000 0.215 333 A C 2.212 179.746 177.584 -0.084 0.000 1.186 333 A CA 1.681 53.677 52.037 -0.070 0.000 0.616 333 A CB -0.628 18.336 19.000 -0.060 0.000 0.823 333 A HN 0.334 nan 8.150 nan 0.000 0.442 334 L N -0.185 120.978 121.223 -0.099 0.000 2.043 334 L HA -0.181 4.159 4.340 0.000 0.000 0.212 334 L C 2.259 179.052 176.870 -0.127 0.000 1.075 334 L CA 1.899 56.663 54.840 -0.127 0.000 0.752 334 L CB -0.411 41.522 42.059 -0.211 0.000 0.891 334 L HN 0.422 nan 8.230 nan 0.000 0.432 335 L N -0.829 120.315 121.223 -0.132 0.000 2.068 335 L HA -0.104 4.236 4.340 0.000 0.000 0.204 335 L C 2.807 179.571 176.870 -0.177 0.000 1.076 335 L CA 1.287 56.036 54.840 -0.152 0.000 0.753 335 L CB -1.417 40.530 42.059 -0.188 0.000 0.910 335 L HN 0.491 nan 8.230 nan 0.000 0.439 336 N N 0.247 118.851 118.700 -0.160 0.000 2.120 336 N HA -0.183 4.557 4.740 0.000 0.000 0.188 336 N C 1.538 177.009 175.510 -0.065 0.000 1.024 336 N CA 1.571 54.539 53.050 -0.136 0.000 0.852 336 N CB -0.764 37.656 38.487 -0.111 0.000 1.003 336 N HN 0.370 nan 8.380 nan 0.000 0.424 337 N N 0.498 119.168 118.700 -0.050 0.000 2.501 337 N HA 0.012 4.752 4.740 0.000 0.000 0.195 337 N C 0.045 175.561 175.510 0.009 0.000 1.213 337 N CA 0.001 53.041 53.050 -0.017 0.000 0.864 337 N CB 0.002 38.473 38.487 -0.027 0.000 0.999 337 N HN 0.562 nan 8.380 nan 0.000 0.454 338 R N 0.110 120.630 120.500 0.034 0.000 2.726 338 R HA 0.224 4.564 4.340 0.000 0.000 0.272 338 R C 0.081 176.514 176.300 0.223 0.000 1.097 338 R CA 0.265 56.428 56.100 0.104 0.000 1.198 338 R CB 0.467 30.875 30.300 0.180 0.000 1.114 338 R HN -0.110 nan 8.270 nan 0.000 0.550 339 T N 1.145 115.811 114.554 0.186 0.000 2.794 339 T HA 0.125 4.475 4.350 0.000 0.000 0.280 339 T C -0.327 174.354 174.700 -0.031 0.000 0.987 339 T CA -0.643 61.555 62.100 0.163 0.000 0.993 339 T CB 1.377 70.379 68.868 0.223 0.000 0.939 339 T HN 0.454 nan 8.240 nan 0.000 0.449 340 E N 2.288 122.330 120.200 -0.262 0.000 2.366 340 E HA 0.445 4.795 4.350 0.000 0.000 0.266 340 E C -0.619 175.820 176.600 -0.269 0.000 1.051 340 E CA -0.718 55.266 56.400 -0.694 0.000 0.884 340 E CB 0.667 30.094 29.700 -0.456 0.000 1.006 340 E HN 0.486 nan 8.360 nan 0.000 0.417 341 V N 1.195 120.954 119.914 -0.258 0.000 2.760 341 V HA 0.488 4.608 4.120 0.000 0.000 0.309 341 V C -0.059 176.019 176.094 -0.027 0.000 1.077 341 V CA -0.616 61.644 62.300 -0.068 0.000 0.910 341 V CB 1.207 33.045 31.823 0.025 0.000 1.008 341 V HN 0.811 nan 8.190 nan 0.000 0.424 342 S N 2.863 118.569 115.700 0.010 0.000 2.580 342 S HA 0.171 4.642 4.470 0.000 0.000 0.261 342 S C 1.156 175.812 174.600 0.093 0.000 1.366 342 S CA 0.243 58.461 58.200 0.030 0.000 0.996 342 S CB 1.089 64.303 63.200 0.023 0.000 0.902 342 S HN 1.228 nan 8.310 nan 0.000 0.566 343 V N 1.052 121.021 119.914 0.093 0.000 2.720 343 V HA -0.120 4.000 4.120 0.000 0.000 0.256 343 V C 2.023 178.244 176.094 0.211 0.000 1.082 343 V CA 1.989 64.396 62.300 0.179 0.000 1.101 343 V CB -1.001 30.892 31.823 0.116 0.000 0.693 343 V HN 0.798 nan 8.190 nan 0.000 0.479 344 D N 0.523 120.986 120.400 0.105 0.000 2.120 344 D HA -0.016 4.625 4.640 0.000 0.000 0.202 344 D C 2.294 178.612 176.300 0.030 0.000 0.972 344 D CA 1.530 55.559 54.000 0.049 0.000 0.837 344 D CB -0.197 40.611 40.800 0.012 0.000 0.989 344 D HN 0.403 nan 8.370 nan 0.000 0.469 345 A N 0.450 123.296 122.820 0.042 0.000 1.933 345 A HA -0.219 4.101 4.320 0.000 0.000 0.218 345 A C 2.169 179.852 177.584 0.165 0.000 1.175 345 A CA 1.382 53.416 52.037 -0.006 0.000 0.628 345 A CB -1.022 17.986 19.000 0.015 0.000 0.814 345 A HN 0.395 nan 8.150 nan 0.000 0.444 346 Y N 0.974 121.371 120.300 0.162 0.000 2.145 346 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 346 Y C 2.022 178.063 175.900 0.235 0.000 1.145 346 Y CA 2.149 60.394 58.100 0.241 0.000 1.148 346 Y CB -0.526 37.997 38.460 0.105 0.000 0.981 346 Y HN 0.460 nan 8.280 nan 0.000 0.507 347 E N -0.498 119.512 120.200 -0.318 0.000 2.150 347 E HA -0.143 4.207 4.350 0.000 0.000 0.193 347 E C 2.011 178.538 176.600 -0.123 0.000 0.985 347 E CA 1.577 57.740 56.400 -0.394 0.000 0.814 347 E CB -0.127 29.453 29.700 -0.201 0.000 0.752 347 E HN 0.521 nan 8.360 nan 0.000 0.466 348 T N 0.756 115.257 114.554 -0.087 0.000 2.701 348 T HA -0.114 4.236 4.350 0.000 0.000 0.263 348 T C 1.472 176.148 174.700 -0.040 0.000 1.040 348 T CA 0.868 62.907 62.100 -0.101 0.000 1.147 348 T CB -0.360 68.379 68.868 -0.216 0.000 0.865 348 T HN 0.057 nan 8.240 nan 0.000 0.426 349 F N 0.831 120.766 119.950 -0.026 0.000 2.065 349 F HA -0.061 4.466 4.527 0.000 0.000 0.298 349 F C 2.027 177.867 175.800 0.066 0.000 1.112 349 F CA 0.921 58.933 58.000 0.021 0.000 1.212 349 F CB -0.935 38.086 39.000 0.035 0.000 0.975 349 F HN 0.093 nan 8.300 nan 0.000 0.476 350 F N 1.055 121.041 119.950 0.061 0.000 2.095 350 F HA -0.241 4.286 4.527 0.000 0.000 0.298 350 F C 2.525 178.368 175.800 0.071 0.000 1.104 350 F CA 2.752 60.742 58.000 -0.016 0.000 1.232 350 F CB -0.868 37.952 39.000 -0.300 0.000 0.987 350 F HN -0.098 nan 8.300 nan 0.000 0.475 351 K N 0.585 121.125 120.400 0.232 0.000 2.103 351 K HA -0.164 4.157 4.320 0.000 0.000 0.207 351 K C 2.115 178.760 176.600 0.076 0.000 1.048 351 K CA 1.857 58.237 56.287 0.156 0.000 0.930 351 K CB -1.017 nan 32.500 nan 0.000 0.716 351 K HN 0.465 nan 8.250 nan 0.000 0.444 352 R N -1.635 118.906 120.500 0.068 0.000 2.066 352 R HA 0.047 4.387 4.340 0.000 0.000 0.232 352 R C 2.248 178.553 176.300 0.009 0.000 1.131 352 R CA 1.338 57.454 56.100 0.027 0.000 0.955 352 R CB -0.480 29.839 30.300 0.032 0.000 0.851 352 R HN 0.489 nan 8.270 nan 0.000 0.432 353 F N 2.517 122.413 119.950 -0.090 0.000 2.120 353 F HA -0.273 4.254 4.527 0.000 0.000 0.300 353 F C 1.788 177.489 175.800 -0.164 0.000 1.095 353 F CA 1.710 59.626 58.000 -0.139 0.000 1.249 353 F CB -0.169 38.728 39.000 -0.173 0.000 0.995 353 F HN 0.016 nan 8.300 nan 0.000 0.480 354 D N -0.053 120.386 120.400 0.065 0.000 2.149 354 D HA -0.208 4.432 4.640 0.000 0.000 0.194 354 D C 1.147 177.409 176.300 -0.064 0.000 1.001 354 D CA 1.807 55.813 54.000 0.009 0.000 0.849 354 D CB -0.379 40.439 40.800 0.029 0.000 0.939 354 D HN 0.442 nan 8.370 nan 0.000 0.449 355 D N -0.081 120.270 120.400 -0.081 0.000 2.424 355 D HA 0.067 4.707 4.640 0.000 0.000 0.220 355 D C 0.285 176.484 176.300 -0.168 0.000 1.150 355 D CA -0.105 53.836 54.000 -0.099 0.000 0.831 355 D CB 1.399 42.168 40.800 -0.053 0.000 0.981 355 D HN -0.144 nan 8.370 nan 0.000 0.500 356 V N 1.645 121.383 119.914 -0.294 0.000 5.578 356 V HA -0.290 3.830 4.120 0.000 0.000 0.275 356 V C 0.192 176.019 176.094 -0.445 0.000 0.642 356 V CA 0.943 62.961 62.300 -0.471 0.000 0.613 356 V CB -1.999 29.570 31.823 -0.423 0.000 0.301 356 V HN 0.329 nan 8.190 nan 0.000 0.782 357 E N 0.553 120.582 120.200 -0.285 0.000 1.996 357 E HA 0.425 4.775 4.350 0.000 0.000 0.280 357 E C 0.022 176.525 176.600 -0.161 0.000 1.092 357 E CA -0.558 55.755 56.400 -0.145 0.000 0.862 357 E CB 0.475 30.139 29.700 -0.060 0.000 1.066 357 E HN 0.504 nan 8.360 nan 0.000 0.396 358 F N 2.254 122.194 119.950 -0.016 0.000 2.545 358 F HA 0.051 4.578 4.527 0.000 0.000 0.348 358 F C 1.051 176.855 175.800 0.007 0.000 1.163 358 F CA 0.632 58.632 58.000 0.000 0.000 1.331 358 F CB 0.540 39.537 39.000 -0.004 0.000 1.138 358 F HN 0.357 nan 8.300 nan 0.000 0.602 359 D N 1.893 122.422 120.400 0.214 0.000 2.349 359 D HA 0.028 4.668 4.640 0.000 0.000 0.224 359 D C 0.146 176.516 176.300 0.117 0.000 1.323 359 D CA -0.154 53.917 54.000 0.119 0.000 0.917 359 D CB 0.306 41.138 40.800 0.053 0.000 1.524 359 D HN 0.667 nan 8.370 nan 0.000 0.505 360 E N 0.753 121.016 120.200 0.104 0.000 2.333 360 E HA -0.152 4.198 4.350 0.000 0.000 0.198 360 E C 1.076 177.714 176.600 0.063 0.000 1.007 360 E CA 0.724 57.168 56.400 0.073 0.000 0.845 360 E CB 0.636 30.364 29.700 0.046 0.000 0.766 360 E HN 0.417 nan 8.360 nan 0.000 0.507 361 E N 0.579 120.813 120.200 0.057 0.000 2.075 361 E HA -0.120 4.230 4.350 0.000 0.000 0.190 361 E C 1.946 178.580 176.600 0.057 0.000 0.969 361 E CA 0.587 57.017 56.400 0.050 0.000 0.815 361 E CB -0.103 29.612 29.700 0.026 0.000 0.776 361 E HN 0.260 nan 8.360 nan 0.000 0.457 362 Q N 0.564 120.382 119.800 0.029 0.000 2.297 362 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 362 Q C 0.436 176.538 176.000 0.169 0.000 0.962 362 Q CA 1.069 56.858 55.803 -0.023 0.000 0.879 362 Q CB 0.277 28.916 28.738 -0.165 0.000 0.947 362 Q HN 0.017 nan 8.270 nan 0.000 0.462 363 D N -0.503 120.041 120.400 0.240 0.000 2.369 363 D HA 0.176 4.816 4.640 0.000 0.000 0.211 363 D C 0.090 176.563 176.300 0.289 0.000 1.077 363 D CA 0.679 54.905 54.000 0.376 0.000 0.842 363 D CB 0.508 41.467 40.800 0.265 0.000 0.947 363 D HN 0.286 nan 8.370 nan 0.000 0.509 364 A N 0.424 123.373 122.820 0.214 0.000 2.665 364 A HA -0.254 4.066 4.320 0.000 0.000 0.301 364 A C 1.873 179.487 177.584 0.050 0.000 1.509 364 A CA 0.519 52.648 52.037 0.154 0.000 0.789 364 A CB -2.089 17.048 19.000 0.227 0.000 1.024 364 A HN 0.194 nan 8.150 nan 0.000 0.460 365 V N -0.927 118.969 119.914 -0.031 0.000 2.527 365 V HA -0.363 3.757 4.120 0.000 0.000 0.255 365 V C 2.122 178.120 176.094 -0.161 0.000 1.081 365 V CA 2.737 64.885 62.300 -0.253 0.000 1.092 365 V CB -0.930 30.719 31.823 -0.290 0.000 0.673 365 V HN 0.961 nan 8.190 nan 0.000 0.470 366 H N 0.388 119.388 119.070 -0.116 0.000 2.421 366 H HA -0.168 4.388 4.556 0.000 0.000 0.298 366 H C 2.292 177.578 175.328 -0.071 0.000 1.087 366 H CA 1.459 57.463 56.048 -0.074 0.000 1.330 366 H CB 0.302 30.047 29.762 -0.028 0.000 1.388 366 H HN 0.627 nan 8.280 nan 0.000 0.526 367 E N 0.150 120.344 120.200 -0.009 0.000 2.268 367 E HA -0.106 4.244 4.350 0.000 0.000 0.195 367 E C 0.271 176.850 176.600 -0.036 0.000 0.995 367 E CA 0.626 56.986 56.400 -0.067 0.000 0.836 367 E CB 0.158 29.828 29.700 -0.050 0.000 0.763 367 E HN 0.518 nan 8.360 nan 0.000 0.491 368 D N 1.428 121.791 120.400 -0.062 0.000 2.881 368 D HA 0.002 4.642 4.640 0.000 0.000 0.240 368 D C 1.289 177.603 176.300 0.023 0.000 1.249 368 D CA 0.053 54.040 54.000 -0.022 0.000 0.839 368 D CB -0.025 40.710 40.800 -0.108 0.000 1.042 368 D HN 0.322 nan 8.370 nan 0.000 0.475 369 R N -0.162 120.331 120.500 -0.011 0.000 2.148 369 R HA -0.067 4.273 4.340 0.000 0.000 0.223 369 R C 0.810 177.088 176.300 -0.037 0.000 1.088 369 R CA 0.841 56.912 56.100 -0.049 0.000 0.985 369 R CB -0.252 29.962 30.300 -0.143 0.000 0.880 369 R HN 0.183 nan 8.270 nan 0.000 0.451 370 H N 0.982 120.117 119.070 0.108 0.000 2.517 370 H HA 0.291 4.847 4.556 0.000 0.000 0.282 370 H C 0.598 175.929 175.328 0.005 0.000 1.023 370 H CA 0.189 56.265 56.048 0.047 0.000 1.169 370 H CB 0.105 29.878 29.762 0.018 0.000 1.454 370 H HN 0.362 nan 8.280 nan 0.000 0.556 371 I N -3.961 116.699 120.570 0.149 0.000 3.239 371 I HA 0.426 4.596 4.170 0.000 0.000 0.314 371 I C -0.814 175.358 176.117 0.090 0.000 1.126 371 I CA -1.314 60.029 61.300 0.071 0.000 0.973 371 I CB 1.762 39.837 38.000 0.124 0.000 1.252 371 I HN -0.363 nan 8.210 nan 0.000 0.463 372 F N 2.056 122.077 119.950 0.117 0.000 2.375 372 F HA 0.598 5.125 4.527 0.000 0.000 0.333 372 F C -0.338 175.621 175.800 0.265 0.000 1.104 372 F CA 0.186 58.263 58.000 0.127 0.000 1.149 372 F CB 1.280 40.279 39.000 -0.002 0.000 1.190 372 F HN 0.529 nan 8.300 nan 0.000 0.533 373 Y N 0.843 121.422 120.300 0.465 0.000 2.565 373 Y HA 0.488 5.038 4.550 0.000 0.000 0.330 373 Y C -1.804 174.310 175.900 0.357 0.000 1.150 373 Y CA -2.094 56.219 58.100 0.354 0.000 1.055 373 Y CB 0.282 38.866 38.460 0.208 0.000 1.337 373 Y HN 0.484 nan 8.280 nan 0.000 0.457 374 L N 3.654 125.167 121.223 0.484 0.000 2.485 374 L HA 0.340 4.680 4.340 0.000 0.000 0.279 374 L C 0.906 178.000 176.870 0.373 0.000 1.124 374 L CA 1.235 56.157 54.840 0.135 0.000 0.888 374 L CB 0.387 42.524 42.059 0.130 0.000 1.217 374 L HN 0.870 nan 8.230 nan 0.000 0.464 375 S N 2.709 118.492 115.700 0.139 0.000 2.503 375 S HA 0.218 4.688 4.470 0.000 0.000 0.217 375 S C 0.613 175.102 174.600 -0.184 0.000 0.999 375 S CA 0.219 58.529 58.200 0.182 0.000 0.914 375 S CB -0.284 62.952 63.200 0.060 0.000 0.782 375 S HN 0.767 nan 8.310 nan 0.000 0.520 376 N N -0.925 117.575 118.700 -0.335 0.000 4.046 376 N HA 0.347 5.087 4.740 0.000 0.000 0.217 376 N C -2.466 172.853 175.510 -0.319 0.000 1.317 376 N CA -0.553 52.013 53.050 -0.807 0.000 0.871 376 N CB 0.517 38.669 38.487 -0.559 0.000 1.461 376 N HN 0.165 nan 8.380 nan 0.000 0.489 377 I N 1.241 121.664 120.570 -0.245 0.000 2.468 377 I HA 0.354 4.525 4.170 0.000 0.000 0.284 377 I C -0.781 175.306 176.117 -0.050 0.000 1.038 377 I CA -0.471 60.820 61.300 -0.015 0.000 1.083 377 I CB 1.843 39.941 38.000 0.163 0.000 1.223 377 I HN 0.457 nan 8.210 nan 0.000 0.443 378 E N 6.065 126.234 120.200 -0.052 0.000 2.210 378 E HA 0.357 4.707 4.350 0.000 0.000 0.266 378 E C -0.498 176.091 176.600 -0.018 0.000 0.883 378 E CA -0.545 55.830 56.400 -0.043 0.000 0.761 378 E CB 1.019 30.683 29.700 -0.060 0.000 1.156 378 E HN 0.515 nan 8.360 nan 0.000 0.412 379 N N 4.409 123.103 118.700 -0.011 0.000 2.727 379 N HA -0.247 4.493 4.740 0.000 0.000 0.249 379 N C -0.738 174.775 175.510 0.004 0.000 1.048 379 N CA 1.136 54.185 53.050 -0.003 0.000 0.714 379 N CB -1.092 37.392 38.487 -0.005 0.000 0.959 379 N HN 0.799 nan 8.380 nan 0.000 0.544 380 N N -3.215 115.491 118.700 0.009 0.000 2.828 380 N HA -0.191 4.549 4.740 0.000 0.000 0.248 380 N C -0.665 174.858 175.510 0.021 0.000 1.044 380 N CA 1.161 54.221 53.050 0.016 0.000 0.851 380 N CB -1.044 37.452 38.487 0.014 0.000 1.136 380 N HN 0.259 nan 8.380 nan 0.000 0.572 381 V N 1.497 121.421 119.914 0.016 0.000 2.448 381 V HA 0.307 4.427 4.120 0.000 0.000 0.295 381 V C 0.736 176.837 176.094 0.012 0.000 1.025 381 V CA -0.687 61.628 62.300 0.024 0.000 0.859 381 V CB 2.067 33.902 31.823 0.020 0.000 0.988 381 V HN 0.033 nan 8.190 nan 0.000 0.431 382 R N 3.402 123.921 120.500 0.031 0.000 2.389 382 R HA 0.434 4.774 4.340 0.000 0.000 0.295 382 R C -0.398 175.832 176.300 -0.117 0.000 1.075 382 R CA -0.266 55.802 56.100 -0.052 0.000 1.005 382 R CB 1.133 31.426 30.300 -0.011 0.000 0.987 382 R HN 0.692 nan 8.270 nan 0.000 0.452 383 E N 1.975 122.010 120.200 -0.275 0.000 2.207 383 E HA 0.315 4.665 4.350 0.000 0.000 0.270 383 E C -1.241 175.094 176.600 -0.442 0.000 0.927 383 E CA -0.614 55.666 56.400 -0.200 0.000 0.799 383 E CB 1.555 31.176 29.700 -0.131 0.000 1.172 383 E HN 0.366 nan 8.360 nan 0.000 0.404 384 Y N 0.211 120.515 120.300 0.007 0.000 2.499 384 Y HA 0.199 4.749 4.550 0.000 0.000 0.347 384 Y C -0.006 175.845 175.900 -0.082 0.000 0.987 384 Y CA -1.001 57.099 58.100 -0.000 0.000 1.044 384 Y CB 1.427 39.922 38.460 0.058 0.000 1.245 384 Y HN 0.527 nan 8.280 nan 0.000 0.461 385 H N 3.776 122.707 119.070 -0.232 0.000 2.527 385 H HA 0.492 5.048 4.556 0.000 0.000 0.321 385 H C -0.905 174.270 175.328 -0.256 0.000 1.087 385 H CA -0.548 55.246 56.048 -0.424 0.000 1.337 385 H CB 0.819 29.893 29.762 -1.146 0.000 1.440 385 H HN 0.780 nan 8.280 nan 0.000 0.490 386 R N 5.025 125.041 120.500 -0.806 0.000 2.474 386 R HA 0.291 4.631 4.340 0.000 0.000 0.295 386 R C -2.518 173.226 176.300 -0.927 0.000 0.980 386 R CA -1.970 53.694 56.100 -0.726 0.000 0.934 386 R CB 0.937 31.033 30.300 -0.340 0.000 1.101 386 R HN 0.536 nan 8.270 nan 0.000 0.469 387 P HA -0.104 nan 4.420 nan 0.000 0.259 387 P C 0.162 177.314 177.300 -0.246 0.000 1.163 387 P CA 0.709 63.585 63.100 -0.374 0.000 0.760 387 P CB 0.299 31.760 31.700 -0.398 0.000 0.762 388 E N 0.000 120.130 120.200 -0.116 0.000 2.725 388 E HA 0.000 4.350 4.350 0.000 0.000 0.291 388 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 388 E CB 0.000 29.639 29.700 -0.101 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440