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 1d9e_1_D DATA FIRST_RESID 4001 DATA SEQUENCE MKQKVVSIGD INVANDLPFV LFGGMNVLES RDLAMRICEH YVTVTQKLGI DATA SEQUENCE PYVFKASFDK ANRSSIHSYR GPGLEEGMKI FQELKQTFGV KIITDVHEPS DATA SEQUENCE QAQPVADVVD VIQLPAFLAR QTDLVEAMAK TGAVINVKKP QFVSPGQMGN DATA SEQUENCE IVDKFKEGGN EKVILCDRGA NFGYDNLVVD MLGFSIMKKV SGNSPVIFDV DATA SEQUENCE THALQXXXXX XXXXXXXRAQ VAELARAGMA VGLAGLFIEA HPDPXXXXXX DATA SEQUENCE XXSALPLAKL EPFLKQMKAI DDLVKGFEEL DTSK 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 4001 M HA 0.000 nan 4.480 nan 0.000 0.227 4001 M C 0.000 176.310 176.300 0.016 0.000 1.140 4001 M CA 0.000 55.309 55.300 0.015 0.000 0.988 4001 M CB 0.000 32.609 32.600 0.014 0.000 1.302 4002 K N 2.160 122.570 120.400 0.015 0.000 2.397 4002 K HA 0.137 4.457 4.320 0.000 0.000 0.265 4002 K C -0.576 176.035 176.600 0.018 0.000 0.982 4002 K CA -0.154 56.143 56.287 0.016 0.000 0.931 4002 K CB 0.365 32.873 32.500 0.015 0.000 0.943 4002 K HN 0.542 nan 8.250 nan 0.000 0.501 4003 Q N 1.595 121.407 119.800 0.020 0.000 2.261 4003 Q HA 0.108 4.448 4.340 0.000 0.000 0.252 4003 Q C -0.913 175.099 176.000 0.021 0.000 0.915 4003 Q CA -0.030 55.786 55.803 0.022 0.000 0.915 4003 Q CB 1.428 30.181 28.738 0.025 0.000 1.204 4003 Q HN 0.564 nan 8.270 nan 0.000 0.421 4004 K N 1.720 122.132 120.400 0.021 0.000 2.368 4004 K HA 0.274 4.594 4.320 0.000 0.000 0.282 4004 K C -1.099 175.514 176.600 0.020 0.000 1.035 4004 K CA -0.295 56.003 56.287 0.018 0.000 0.973 4004 K CB 0.499 33.008 32.500 0.016 0.000 0.957 4004 K HN 0.375 nan 8.250 nan 0.000 0.474 4005 V N 5.123 125.048 119.914 0.018 0.000 2.398 4005 V HA 0.283 4.403 4.120 0.000 0.000 0.286 4005 V C -0.530 175.574 176.094 0.017 0.000 1.026 4005 V CA -0.914 61.398 62.300 0.020 0.000 0.868 4005 V CB 1.540 33.373 31.823 0.016 0.000 0.982 4005 V HN 0.550 nan 8.190 nan 0.000 0.443 4006 V N 4.199 124.127 119.914 0.024 0.000 2.378 4006 V HA 0.415 4.535 4.120 0.000 0.000 0.288 4006 V C 0.101 176.211 176.094 0.027 0.000 1.016 4006 V CA -0.242 62.070 62.300 0.020 0.000 0.840 4006 V CB 2.124 33.957 31.823 0.018 0.000 0.994 4006 V HN 0.949 nan 8.190 nan 0.000 0.431 4007 S N 6.267 121.976 115.700 0.014 0.000 2.508 4007 S HA 0.618 5.088 4.470 0.000 0.000 0.284 4007 S C -0.080 174.524 174.600 0.007 0.000 1.192 4007 S CA -0.425 57.781 58.200 0.009 0.000 1.070 4007 S CB 1.197 64.398 63.200 0.001 0.000 1.004 4007 S HN 0.566 nan 8.310 nan 0.000 0.493 4008 I N 3.271 123.840 120.570 -0.001 0.000 2.692 4008 I HA 0.429 4.599 4.170 0.000 0.000 0.285 4008 I C 1.050 177.147 176.117 -0.033 0.000 1.191 4008 I CA -0.217 61.077 61.300 -0.011 0.000 1.128 4008 I CB -0.504 37.488 38.000 -0.012 0.000 1.585 4008 I HN 0.987 nan 8.210 nan 0.000 0.558 4009 G N 3.980 112.766 108.800 -0.023 0.000 2.554 4009 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 4009 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 4009 G C 0.524 175.410 174.900 -0.024 0.000 1.172 4009 G CA 0.289 45.373 45.100 -0.025 0.000 0.950 4009 G HN 0.557 nan 8.290 nan 0.000 0.557 4010 D N 0.960 121.342 120.400 -0.029 0.000 2.349 4010 D HA 0.123 4.763 4.640 0.000 0.000 0.215 4010 D C 1.394 177.674 176.300 -0.033 0.000 1.016 4010 D CA 0.288 54.273 54.000 -0.026 0.000 0.870 4010 D CB 0.154 40.940 40.800 -0.024 0.000 0.917 4010 D HN 0.637 nan 8.370 nan 0.000 0.524 4011 I N 0.982 121.525 120.570 -0.046 0.000 2.519 4011 I HA 0.119 4.290 4.170 0.000 0.000 0.287 4011 I C -0.204 175.893 176.117 -0.035 0.000 1.047 4011 I CA -0.407 60.858 61.300 -0.059 0.000 1.381 4011 I CB 0.632 38.571 38.000 -0.101 0.000 1.417 4011 I HN -0.267 nan 8.210 nan 0.000 0.540 4012 N N 4.449 123.132 118.700 -0.028 0.000 2.442 4012 N HA 0.395 5.135 4.740 0.000 0.000 0.274 4012 N C -1.118 174.400 175.510 0.014 0.000 1.002 4012 N CA -0.349 52.699 53.050 -0.004 0.000 0.910 4012 N CB 2.061 40.545 38.487 -0.004 0.000 1.244 4012 N HN 0.181 nan 8.380 nan 0.000 0.492 4013 V N 1.038 120.980 119.914 0.046 0.000 2.427 4013 V HA 0.955 5.075 4.120 0.000 0.000 0.286 4013 V C 0.107 176.243 176.094 0.069 0.000 1.034 4013 V CA -0.621 61.732 62.300 0.088 0.000 0.893 4013 V CB 0.767 32.692 31.823 0.170 0.000 0.982 4013 V HN 0.795 nan 8.190 nan 0.000 0.452 4014 A N 3.519 126.380 122.820 0.070 0.000 2.597 4014 A HA 0.529 4.849 4.320 0.000 0.000 0.292 4014 A C 0.337 177.955 177.584 0.057 0.000 1.057 4014 A CA -0.641 51.428 52.037 0.053 0.000 0.674 4014 A CB 1.084 20.106 19.000 0.037 0.000 1.278 4014 A HN 0.534 nan 8.150 nan 0.000 0.416 4015 N N 0.825 119.553 118.700 0.046 0.000 2.309 4015 N HA -0.107 4.633 4.740 0.000 0.000 0.182 4015 N C 0.219 175.752 175.510 0.037 0.000 1.018 4015 N CA 1.796 54.870 53.050 0.041 0.000 0.876 4015 N CB 0.022 38.529 38.487 0.033 0.000 0.972 4015 N HN 0.800 nan 8.380 nan 0.000 0.434 4016 D N -0.381 120.040 120.400 0.034 0.000 2.615 4016 D HA 0.172 4.812 4.640 0.000 0.000 0.236 4016 D C -0.193 176.123 176.300 0.027 0.000 1.233 4016 D CA -0.243 53.774 54.000 0.029 0.000 0.829 4016 D CB -0.157 40.658 40.800 0.025 0.000 1.024 4016 D HN -0.084 nan 8.370 nan 0.000 0.490 4017 L N -0.158 121.087 121.223 0.037 0.000 2.333 4017 L HA 0.528 4.868 4.340 0.000 0.000 0.263 4017 L C -2.352 174.547 176.870 0.048 0.000 1.014 4017 L CA -2.474 52.385 54.840 0.032 0.000 0.820 4017 L CB 1.687 43.762 42.059 0.026 0.000 1.352 4017 L HN -0.271 nan 8.230 nan 0.000 0.421 4018 P HA -0.057 nan 4.420 nan 0.000 0.263 4018 P C -0.689 176.650 177.300 0.064 0.000 1.175 4018 P CA 0.117 63.242 63.100 0.042 0.000 0.761 4018 P CB -0.004 31.681 31.700 -0.024 0.000 0.794 4019 F N 3.476 123.430 119.950 0.007 0.000 2.545 4019 F HA 0.303 4.830 4.527 0.000 0.000 0.348 4019 F C -0.575 175.253 175.800 0.046 0.000 1.163 4019 F CA -0.574 57.449 58.000 0.038 0.000 1.331 4019 F CB 0.032 39.055 39.000 0.038 0.000 1.138 4019 F HN 0.017 nan 8.300 nan 0.000 0.602 4020 V N 4.997 124.897 119.914 -0.024 0.000 2.513 4020 V HA 0.342 4.462 4.120 0.000 0.000 0.299 4020 V C -0.577 175.489 176.094 -0.046 0.000 1.035 4020 V CA -0.889 61.279 62.300 -0.219 0.000 0.889 4020 V CB 1.420 33.153 31.823 -0.150 0.000 0.988 4020 V HN 0.865 nan 8.190 nan 0.000 0.440 4021 L N 5.619 126.726 121.223 -0.194 0.000 2.264 4021 L HA 0.564 4.904 4.340 0.000 0.000 0.287 4021 L C -0.919 175.968 176.870 0.028 0.000 1.039 4021 L CA 0.270 55.193 54.840 0.138 0.000 0.829 4021 L CB 0.206 42.389 42.059 0.207 0.000 1.211 4021 L HN 0.449 nan 8.230 nan 0.000 0.427 4022 F N 4.658 124.659 119.950 0.085 0.000 2.406 4022 F HA 0.666 5.193 4.527 0.000 0.000 0.358 4022 F C 1.090 176.728 175.800 -0.269 0.000 1.161 4022 F CA -0.363 57.568 58.000 -0.115 0.000 1.185 4022 F CB 0.696 39.641 39.000 -0.091 0.000 1.421 4022 F HN 0.580 nan 8.300 nan 0.000 0.576 4023 G N 0.120 108.887 108.800 -0.056 0.000 2.574 4023 G HA2 0.712 4.672 3.960 0.000 0.000 0.299 4023 G HA3 0.712 4.672 3.960 0.000 0.000 0.299 4023 G C -0.414 174.016 174.900 -0.784 0.000 1.298 4023 G CA -0.351 44.623 45.100 -0.211 0.000 0.952 4023 G HN 0.853 nan 8.290 nan 0.000 0.477 4024 G N -0.141 108.137 108.800 -0.871 0.000 2.623 4024 G HA2 0.565 4.525 3.960 0.000 0.000 0.085 4024 G HA3 0.565 4.525 3.960 0.000 0.000 0.085 4024 G C -0.502 174.153 174.900 -0.410 0.000 1.116 4024 G CA 0.262 44.721 45.100 -1.069 0.000 1.200 4024 G HN 1.346 nan 8.290 nan 0.000 0.556 4025 M N -0.408 118.995 119.600 -0.329 0.000 2.704 4025 M HA 0.528 5.008 4.480 0.000 0.000 0.284 4025 M C 0.413 176.706 176.300 -0.012 0.000 1.275 4025 M CA -0.574 54.699 55.300 -0.044 0.000 0.811 4025 M CB 1.849 34.504 32.600 0.091 0.000 1.741 4025 M HN 0.568 nan 8.290 nan 0.000 0.458 4026 N N 0.091 118.838 118.700 0.077 0.000 2.022 4026 N HA -0.029 4.711 4.740 0.000 0.000 0.195 4026 N C -0.305 175.271 175.510 0.110 0.000 1.063 4026 N CA 1.198 54.310 53.050 0.102 0.000 0.851 4026 N CB 0.392 38.943 38.487 0.105 0.000 1.050 4026 N HN 0.425 nan 8.380 nan 0.000 0.425 4027 V N 0.870 120.868 119.914 0.141 0.000 2.823 4027 V HA 0.317 4.437 4.120 0.000 0.000 0.312 4027 V C -0.397 175.818 176.094 0.202 0.000 1.072 4027 V CA -0.709 61.682 62.300 0.152 0.000 0.937 4027 V CB 1.877 33.774 31.823 0.123 0.000 1.013 4027 V HN 0.210 nan 8.190 nan 0.000 0.430 4028 L N 5.904 127.245 121.223 0.197 0.000 2.679 4028 L HA 0.144 4.484 4.340 0.000 0.000 0.241 4028 L C 1.784 178.778 176.870 0.207 0.000 1.441 4028 L CA 0.416 55.367 54.840 0.185 0.000 1.181 4028 L CB -0.579 41.537 42.059 0.095 0.000 1.451 4028 L HN 0.867 nan 8.230 nan 0.000 0.446 4029 E N -0.237 120.108 120.200 0.242 0.000 2.472 4029 E HA -0.072 4.278 4.350 0.000 0.000 0.200 4029 E C 0.537 177.204 176.600 0.112 0.000 1.046 4029 E CA 0.488 57.031 56.400 0.239 0.000 0.871 4029 E CB 0.109 29.916 29.700 0.178 0.000 0.806 4029 E HN 0.517 nan 8.360 nan 0.000 0.533 4030 S N -1.081 114.682 115.700 0.105 0.000 2.586 4030 S HA 0.288 4.758 4.470 0.000 0.000 0.277 4030 S C -0.107 174.533 174.600 0.066 0.000 1.131 4030 S CA -0.939 57.300 58.200 0.065 0.000 0.848 4030 S CB 1.679 64.904 63.200 0.041 0.000 1.091 4030 S HN 0.092 nan 8.310 nan 0.000 0.453 4031 R N 0.299 120.827 120.500 0.048 0.000 2.193 4031 R HA 0.063 4.403 4.340 0.000 0.000 0.213 4031 R C 0.605 176.937 176.300 0.053 0.000 1.055 4031 R CA 1.705 57.832 56.100 0.045 0.000 0.995 4031 R CB -0.327 29.991 30.300 0.030 0.000 0.893 4031 R HN 0.740 nan 8.270 nan 0.000 0.459 4032 D N -0.013 120.415 120.400 0.047 0.000 2.137 4032 D HA -0.088 4.552 4.640 0.000 0.000 0.202 4032 D C 1.670 178.001 176.300 0.052 0.000 0.970 4032 D CA 0.781 54.809 54.000 0.047 0.000 0.837 4032 D CB 0.089 40.908 40.800 0.033 0.000 0.981 4032 D HN 0.139 nan 8.370 nan 0.000 0.475 4033 L N 0.401 121.654 121.223 0.050 0.000 2.056 4033 L HA -0.102 4.238 4.340 0.000 0.000 0.207 4033 L C 2.270 179.188 176.870 0.080 0.000 1.078 4033 L CA 0.988 55.855 54.840 0.044 0.000 0.749 4033 L CB -0.258 41.827 42.059 0.043 0.000 0.901 4033 L HN 0.026 nan 8.230 nan 0.000 0.433 4034 A N -0.749 122.133 122.820 0.104 0.000 1.902 4034 A HA -0.284 4.036 4.320 0.000 0.000 0.217 4034 A C 2.153 179.758 177.584 0.035 0.000 1.181 4034 A CA 1.945 54.061 52.037 0.133 0.000 0.623 4034 A CB -0.424 18.656 19.000 0.133 0.000 0.818 4034 A HN 0.353 nan 8.150 nan 0.000 0.443 4035 M N -0.527 119.108 119.600 0.059 0.000 2.077 4035 M HA -0.063 4.417 4.480 0.000 0.000 0.261 4035 M C 2.158 178.505 176.300 0.079 0.000 1.070 4035 M CA 2.020 57.385 55.300 0.109 0.000 1.125 4035 M CB -0.459 32.239 32.600 0.165 0.000 1.339 4035 M HN 0.496 nan 8.290 nan 0.000 0.409 4036 R N 0.002 120.553 120.500 0.085 0.000 2.097 4036 R HA -0.204 4.136 4.340 0.000 0.000 0.236 4036 R C 2.121 178.473 176.300 0.086 0.000 1.135 4036 R CA 2.514 58.663 56.100 0.082 0.000 0.934 4036 R CB -0.814 29.521 30.300 0.058 0.000 0.846 4036 R HN 0.447 nan 8.270 nan 0.000 0.431 4037 I N 0.390 121.020 120.570 0.100 0.000 2.208 4037 I HA -0.373 3.797 4.170 0.000 0.000 0.245 4037 I C 2.867 179.149 176.117 0.275 0.000 1.097 4037 I CA 1.324 62.742 61.300 0.196 0.000 1.363 4037 I CB -0.354 37.781 38.000 0.225 0.000 1.051 4037 I HN 0.502 nan 8.210 nan 0.000 0.413 4038 C N 0.915 120.250 119.300 0.058 0.000 2.413 4038 C HA -0.225 4.235 4.460 0.000 0.000 0.276 4038 C C 2.872 177.671 174.990 -0.319 0.000 1.236 4038 C CA 1.781 60.672 59.018 -0.213 0.000 1.735 4038 C CB -1.016 26.169 27.740 -0.926 0.000 2.031 4038 C HN 0.566 nan 8.230 nan 0.000 0.474 4039 E N -0.796 119.103 120.200 -0.502 0.000 2.049 4039 E HA -0.322 4.028 4.350 0.000 0.000 0.198 4039 E C 2.171 178.765 176.600 -0.011 0.000 1.007 4039 E CA 1.725 57.938 56.400 -0.311 0.000 0.809 4039 E CB -0.694 29.048 29.700 0.070 0.000 0.749 4039 E HN 0.789 nan 8.360 nan 0.000 0.450 4040 H N -0.472 118.582 119.070 -0.026 0.000 2.357 4040 H HA -0.196 4.360 4.556 0.000 0.000 0.296 4040 H C 1.848 177.120 175.328 -0.094 0.000 1.108 4040 H CA 2.013 58.033 56.048 -0.047 0.000 1.273 4040 H CB -0.432 29.292 29.762 -0.063 0.000 1.367 4040 H HN 0.320 nan 8.280 nan 0.000 0.498 4041 Y N -0.138 120.178 120.300 0.028 0.000 2.114 4041 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 4041 Y C 3.008 178.706 175.900 -0.338 0.000 1.143 4041 Y CA 1.562 59.537 58.100 -0.209 0.000 1.135 4041 Y CB -0.473 37.837 38.460 -0.250 0.000 0.980 4041 Y HN -0.023 nan 8.280 nan 0.000 0.499 4042 V N -0.397 119.517 119.914 -0.000 0.000 2.287 4042 V HA -0.350 3.770 4.120 0.000 0.000 0.248 4042 V C 2.429 178.525 176.094 0.004 0.000 1.053 4042 V CA 2.396 64.712 62.300 0.028 0.000 1.027 4042 V CB -1.767 30.120 31.823 0.107 0.000 0.646 4042 V HN 0.630 nan 8.190 nan 0.000 0.447 4043 T N -1.048 113.509 114.554 0.005 0.000 2.746 4043 T HA -0.165 4.185 4.350 0.000 0.000 0.267 4043 T C 1.816 176.494 174.700 -0.037 0.000 1.039 4043 T CA 1.810 63.904 62.100 -0.011 0.000 1.142 4043 T CB -0.697 68.148 68.868 -0.038 0.000 0.866 4043 T HN 0.263 nan 8.240 nan 0.000 0.444 4044 V N 2.535 122.420 119.914 -0.049 0.000 2.358 4044 V HA -0.153 3.967 4.120 0.000 0.000 0.246 4044 V C 3.124 179.178 176.094 -0.068 0.000 1.047 4044 V CA 2.185 64.457 62.300 -0.048 0.000 1.035 4044 V CB -1.418 30.387 31.823 -0.030 0.000 0.658 4044 V HN 0.706 nan 8.190 nan 0.000 0.452 4045 T N -1.248 113.234 114.554 -0.120 0.000 2.821 4045 T HA -0.266 4.084 4.350 0.000 0.000 0.267 4045 T C 1.811 176.477 174.700 -0.057 0.000 1.046 4045 T CA 1.463 63.491 62.100 -0.119 0.000 1.139 4045 T CB -0.260 68.493 68.868 -0.192 0.000 0.871 4045 T HN 0.350 nan 8.240 nan 0.000 0.454 4046 Q N 1.740 121.520 119.800 -0.034 0.000 1.975 4046 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 4046 Q C 2.320 178.310 176.000 -0.017 0.000 0.990 4046 Q CA 1.911 57.708 55.803 -0.009 0.000 0.845 4046 Q CB -0.328 28.415 28.738 0.007 0.000 0.913 4046 Q HN 0.591 nan 8.270 nan 0.000 0.420 4047 K N -0.433 119.955 120.400 -0.020 0.000 2.032 4047 K HA -0.155 4.165 4.320 0.000 0.000 0.209 4047 K C 1.857 178.446 176.600 -0.018 0.000 1.048 4047 K CA 1.615 57.890 56.287 -0.019 0.000 0.927 4047 K CB -0.240 32.247 32.500 -0.021 0.000 0.712 4047 K HN 0.278 nan 8.250 nan 0.000 0.441 4048 L N -0.419 120.791 121.223 -0.022 0.000 2.395 4048 L HA 0.103 4.443 4.340 0.000 0.000 0.218 4048 L C 0.982 177.837 176.870 -0.025 0.000 1.130 4048 L CA 0.490 55.320 54.840 -0.017 0.000 0.826 4048 L CB -0.241 41.814 42.059 -0.007 0.000 0.941 4048 L HN 0.609 nan 8.230 nan 0.000 0.451 4049 G N 1.689 110.468 108.800 -0.035 0.000 2.341 4049 G HA2 -0.254 3.706 3.960 0.000 0.000 0.278 4049 G HA3 -0.254 3.706 3.960 0.000 0.000 0.278 4049 G C -0.243 174.610 174.900 -0.078 0.000 1.111 4049 G CA -0.244 44.829 45.100 -0.044 0.000 0.982 4049 G HN 0.284 nan 8.290 nan 0.000 0.502 4050 I N 0.444 120.951 120.570 -0.105 0.000 2.389 4050 I HA 0.285 4.455 4.170 0.000 0.000 0.288 4050 I C -2.070 173.941 176.117 -0.177 0.000 0.999 4050 I CA -2.612 58.565 61.300 -0.205 0.000 1.129 4050 I CB 2.159 40.006 38.000 -0.256 0.000 1.288 4050 I HN -0.118 nan 8.210 nan 0.000 0.444 4051 P HA -0.102 nan 4.420 nan 0.000 0.261 4051 P C -1.369 175.853 177.300 -0.129 0.000 1.173 4051 P CA 0.610 63.612 63.100 -0.163 0.000 0.760 4051 P CB 0.130 31.707 31.700 -0.205 0.000 0.783 4052 Y N 4.000 124.159 120.300 -0.236 0.000 2.570 4052 Y HA 0.676 5.226 4.550 0.000 0.000 0.345 4052 Y C -1.321 174.417 175.900 -0.271 0.000 1.014 4052 Y CA -1.352 56.608 58.100 -0.233 0.000 1.063 4052 Y CB 1.700 40.097 38.460 -0.104 0.000 1.272 4052 Y HN 0.127 nan 8.280 nan 0.000 0.477 4053 V N 5.663 124.963 119.914 -1.024 0.000 2.697 4053 V HA 0.203 4.323 4.120 0.000 0.000 0.300 4053 V C -1.112 174.299 176.094 -1.139 0.000 1.115 4053 V CA -1.040 60.691 62.300 -0.949 0.000 0.912 4053 V CB 1.537 32.966 31.823 -0.656 0.000 1.024 4053 V HN 0.681 nan 8.190 nan 0.000 0.431 4054 F N 5.734 125.034 119.950 -1.083 0.000 2.429 4054 F HA 0.618 5.145 4.527 0.000 0.000 0.348 4054 F C 0.161 175.688 175.800 -0.454 0.000 1.109 4054 F CA 0.292 57.856 58.000 -0.727 0.000 1.232 4054 F CB 0.691 39.409 39.000 -0.470 0.000 1.157 4054 F HN 0.428 nan 8.300 nan 0.000 0.564 4055 K N 4.736 124.378 120.400 -1.263 0.000 2.427 4055 K HA 0.808 5.128 4.320 0.000 0.000 0.252 4055 K C -2.015 174.064 176.600 -0.868 0.000 0.931 4055 K CA -0.566 55.230 56.287 -0.819 0.000 0.793 4055 K CB 1.585 33.713 32.500 -0.620 0.000 1.211 4055 K HN 0.874 nan 8.250 nan 0.000 0.426 4056 A N 1.840 124.479 122.820 -0.302 0.000 2.597 4056 A HA 0.589 4.909 4.320 0.000 0.000 0.292 4056 A C -1.480 176.254 177.584 0.251 0.000 1.057 4056 A CA -0.645 51.403 52.037 0.019 0.000 0.674 4056 A CB 1.288 20.458 19.000 0.284 0.000 1.278 4056 A HN 0.523 nan 8.150 nan 0.000 0.416 4057 S N 0.291 116.109 115.700 0.196 0.000 2.472 4057 S HA 0.552 5.022 4.470 0.000 0.000 0.303 4057 S C 0.286 174.960 174.600 0.124 0.000 1.099 4057 S CA -0.253 58.009 58.200 0.103 0.000 1.077 4057 S CB 0.616 63.816 63.200 -0.000 0.000 1.031 4057 S HN 1.060 nan 8.310 nan 0.000 0.487 4058 F N 0.227 120.277 119.950 0.167 0.000 2.776 4058 F HA 0.532 5.059 4.527 0.000 0.000 0.300 4058 F C 0.323 176.134 175.800 0.018 0.000 1.116 4058 F CA -0.423 57.604 58.000 0.044 0.000 1.375 4058 F CB 0.016 39.022 39.000 0.010 0.000 1.109 4058 F HN 0.474 nan 8.300 nan 0.000 0.585 4059 D N 0.034 120.268 120.400 -0.277 0.000 2.717 4059 D HA 0.268 4.908 4.640 0.000 0.000 0.223 4059 D C -1.489 174.643 176.300 -0.280 0.000 1.240 4059 D CA -0.641 53.232 54.000 -0.212 0.000 0.801 4059 D CB 1.489 42.218 40.800 -0.118 0.000 1.556 4059 D HN -0.047 nan 8.370 nan 0.000 0.462 4060 K N 2.750 122.989 120.400 -0.268 0.000 2.423 4060 K HA 0.491 4.811 4.320 0.000 0.000 0.234 4060 K C 0.052 176.471 176.600 -0.301 0.000 1.051 4060 K CA -0.456 55.682 56.287 -0.249 0.000 1.021 4060 K CB 1.478 33.882 32.500 -0.160 0.000 1.474 4060 K HN 0.452 nan 8.250 nan 0.000 0.474 4061 A N 2.488 124.994 122.820 -0.523 0.000 2.216 4061 A HA -0.133 4.187 4.320 0.000 0.000 0.214 4061 A C 0.976 178.444 177.584 -0.192 0.000 1.160 4061 A CA 1.041 52.831 52.037 -0.412 0.000 0.725 4061 A CB -0.368 18.240 19.000 -0.653 0.000 0.784 4061 A HN 0.667 nan 8.150 nan 0.000 0.472 4062 N N -0.725 117.891 118.700 -0.140 0.000 2.480 4062 N HA 0.117 4.857 4.740 0.000 0.000 0.281 4062 N C -0.111 175.398 175.510 -0.002 0.000 1.381 4062 N CA -0.394 52.642 53.050 -0.023 0.000 0.903 4062 N CB -0.114 38.406 38.487 0.055 0.000 1.274 4062 N HN 0.277 nan 8.380 nan 0.000 0.505 4063 R N -0.528 119.953 120.500 -0.032 0.000 2.652 4063 R HA 0.158 4.498 4.340 0.000 0.000 0.271 4063 R C 0.738 177.039 176.300 0.002 0.000 1.129 4063 R CA -0.273 55.822 56.100 -0.010 0.000 1.200 4063 R CB 0.498 30.786 30.300 -0.021 0.000 1.146 4063 R HN 0.142 nan 8.270 nan 0.000 0.581 4064 S N -0.495 115.211 115.700 0.010 0.000 2.603 4064 S HA -0.013 4.457 4.470 0.000 0.000 0.220 4064 S C 0.205 174.797 174.600 -0.014 0.000 0.967 4064 S CA 0.282 58.485 58.200 0.005 0.000 0.920 4064 S CB 0.115 63.323 63.200 0.013 0.000 0.773 4064 S HN 0.481 nan 8.310 nan 0.000 0.529 4065 S N -0.596 115.092 115.700 -0.020 0.000 2.536 4065 S HA 0.495 4.965 4.470 0.000 0.000 0.271 4065 S C 0.305 174.863 174.600 -0.070 0.000 1.134 4065 S CA -0.673 57.496 58.200 -0.051 0.000 0.897 4065 S CB 0.776 63.966 63.200 -0.017 0.000 1.094 4065 S HN 0.116 nan 8.310 nan 0.000 0.473 4066 I N 3.202 123.672 120.570 -0.167 0.000 2.614 4066 I HA -0.003 4.167 4.170 0.000 0.000 0.258 4066 I C 1.606 177.708 176.117 -0.025 0.000 1.189 4066 I CA 1.527 62.740 61.300 -0.145 0.000 1.462 4066 I CB -0.379 37.484 38.000 -0.229 0.000 1.092 4066 I HN 0.751 nan 8.210 nan 0.000 0.442 4067 H N -1.134 117.947 119.070 0.018 0.000 2.539 4067 H HA 0.230 4.786 4.556 0.000 0.000 0.269 4067 H C 0.907 176.263 175.328 0.047 0.000 0.980 4067 H CA 0.003 56.068 56.048 0.029 0.000 1.152 4067 H CB 0.210 29.988 29.762 0.026 0.000 1.407 4067 H HN 0.222 nan 8.280 nan 0.000 0.564 4068 S N 0.683 116.466 115.700 0.139 0.000 2.489 4068 S HA -0.012 4.458 4.470 0.000 0.000 0.277 4068 S C -0.311 174.370 174.600 0.135 0.000 1.230 4068 S CA -0.890 57.387 58.200 0.129 0.000 1.053 4068 S CB 0.475 63.728 63.200 0.088 0.000 0.955 4068 S HN 0.286 nan 8.310 nan 0.000 0.488 4069 Y N 3.325 123.651 120.300 0.044 0.000 2.995 4069 Y HA -0.213 4.337 4.550 0.000 0.000 0.381 4069 Y C 1.150 177.068 175.900 0.030 0.000 1.186 4069 Y CA 0.431 58.553 58.100 0.038 0.000 1.592 4069 Y CB 0.236 38.717 38.460 0.034 0.000 1.061 4069 Y HN 0.765 nan 8.280 nan 0.000 0.566 4070 R N 3.646 123.851 120.500 -0.491 0.000 2.123 4070 R HA 0.350 4.690 4.340 0.000 0.000 0.209 4070 R C 1.046 176.935 176.300 -0.685 0.000 1.078 4070 R CA 0.804 56.634 56.100 -0.451 0.000 1.028 4070 R CB -0.106 30.072 30.300 -0.204 0.000 0.939 4070 R HN 0.993 nan 8.270 nan 0.000 0.463 4071 G N -0.292 107.919 108.800 -0.982 0.000 2.325 4071 G HA2 -0.090 3.870 3.960 0.000 0.000 0.285 4071 G HA3 -0.090 3.870 3.960 0.000 0.000 0.285 4071 G C -2.400 172.460 174.900 -0.066 0.000 1.303 4071 G CA -0.704 44.064 45.100 -0.553 0.000 0.970 4071 G HN -0.123 nan 8.290 nan 0.000 0.490 4072 P HA 0.292 nan 4.420 nan 0.000 0.219 4072 P C 1.100 178.447 177.300 0.079 0.000 1.150 4072 P CA 2.343 65.503 63.100 0.099 0.000 0.814 4072 P CB -0.049 31.693 31.700 0.070 0.000 0.787 4073 G N -1.046 107.838 108.800 0.141 0.000 2.663 4073 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 4073 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 4073 G C 0.033 174.941 174.900 0.013 0.000 1.288 4073 G CA -0.412 44.765 45.100 0.129 0.000 0.836 4073 G HN 0.193 nan 8.290 nan 0.000 0.584 4074 L N 0.656 121.796 121.223 -0.139 0.000 2.046 4074 L HA 0.034 4.374 4.340 0.000 0.000 0.208 4074 L C 2.378 179.030 176.870 -0.363 0.000 1.077 4074 L CA 3.249 57.747 54.840 -0.570 0.000 0.747 4074 L CB -0.965 40.880 42.059 -0.357 0.000 0.896 4074 L HN 0.956 nan 8.230 nan 0.000 0.432 4075 E N -0.567 119.528 120.200 -0.175 0.000 2.016 4075 E HA -0.266 4.084 4.350 0.000 0.000 0.190 4075 E C 1.940 178.475 176.600 -0.107 0.000 0.985 4075 E CA 1.109 57.438 56.400 -0.118 0.000 0.802 4075 E CB 0.081 29.743 29.700 -0.063 0.000 0.762 4075 E HN 0.308 nan 8.360 nan 0.000 0.448 4076 E N -0.123 120.028 120.200 -0.081 0.000 2.153 4076 E HA -0.088 4.262 4.350 0.000 0.000 0.194 4076 E C 1.702 178.233 176.600 -0.115 0.000 0.988 4076 E CA 1.179 57.540 56.400 -0.065 0.000 0.811 4076 E CB -0.554 29.131 29.700 -0.023 0.000 0.746 4076 E HN 0.397 nan 8.360 nan 0.000 0.466 4077 G N 0.031 108.729 108.800 -0.170 0.000 2.404 4077 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 4077 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 4077 G C 1.348 175.983 174.900 -0.442 0.000 1.174 4077 G CA 0.922 45.834 45.100 -0.314 0.000 0.780 4077 G HN 0.179 nan 8.290 nan 0.000 0.537 4078 M N 0.666 120.111 119.600 -0.258 0.000 2.358 4078 M HA 0.051 4.531 4.480 0.000 0.000 0.264 4078 M C 2.173 178.457 176.300 -0.027 0.000 1.064 4078 M CA 0.808 56.067 55.300 -0.068 0.000 1.093 4078 M CB -0.805 31.770 32.600 -0.042 0.000 1.401 4078 M HN 0.237 nan 8.290 nan 0.000 0.440 4079 K N 0.270 120.624 120.400 -0.077 0.000 2.031 4079 K HA 0.026 4.346 4.320 0.000 0.000 0.205 4079 K C 2.020 178.603 176.600 -0.028 0.000 1.049 4079 K CA 0.986 57.252 56.287 -0.036 0.000 0.939 4079 K CB -0.080 32.396 32.500 -0.040 0.000 0.717 4079 K HN 0.265 nan 8.250 nan 0.000 0.438 4080 I N 0.387 120.900 120.570 -0.095 0.000 2.286 4080 I HA -0.240 3.930 4.170 0.000 0.000 0.248 4080 I C 1.753 177.893 176.117 0.038 0.000 1.115 4080 I CA 1.111 62.370 61.300 -0.070 0.000 1.392 4080 I CB -0.208 37.708 38.000 -0.141 0.000 1.065 4080 I HN 0.047 nan 8.210 nan 0.000 0.418 4081 F N 0.755 120.736 119.950 0.050 0.000 2.325 4081 F HA -0.115 4.412 4.527 0.000 0.000 0.299 4081 F C 2.645 178.458 175.800 0.022 0.000 1.090 4081 F CA 0.759 58.787 58.000 0.047 0.000 1.392 4081 F CB -0.860 38.187 39.000 0.078 0.000 1.053 4081 F HN 0.086 nan 8.300 nan 0.000 0.521 4082 Q N 0.700 120.613 119.800 0.188 0.000 2.046 4082 Q HA -0.176 4.165 4.340 0.000 0.000 0.200 4082 Q C 1.957 178.002 176.000 0.074 0.000 0.975 4082 Q CA 1.669 57.536 55.803 0.106 0.000 0.836 4082 Q CB -0.615 28.161 28.738 0.063 0.000 0.896 4082 Q HN 0.629 nan 8.270 nan 0.000 0.428 4083 E N -0.261 119.976 120.200 0.061 0.000 2.511 4083 E HA -0.035 4.315 4.350 0.000 0.000 0.196 4083 E C 1.659 178.299 176.600 0.067 0.000 1.066 4083 E CA 0.198 56.620 56.400 0.037 0.000 0.871 4083 E CB -0.058 29.654 29.700 0.020 0.000 0.863 4083 E HN 0.257 nan 8.360 nan 0.000 0.520 4084 L N 0.415 121.708 121.223 0.117 0.000 2.316 4084 L HA 0.081 4.421 4.340 0.000 0.000 0.207 4084 L C 2.283 179.251 176.870 0.164 0.000 1.070 4084 L CA 0.340 55.292 54.840 0.186 0.000 0.820 4084 L CB 0.013 42.094 42.059 0.038 0.000 0.992 4084 L HN 0.000 nan 8.230 nan 0.000 0.466 4085 K N 0.002 120.460 120.400 0.097 0.000 2.097 4085 K HA -0.167 4.153 4.320 0.000 0.000 0.205 4085 K C 2.020 178.646 176.600 0.042 0.000 1.050 4085 K CA 1.271 57.595 56.287 0.061 0.000 0.938 4085 K CB 0.007 32.536 32.500 0.049 0.000 0.718 4085 K HN 0.368 nan 8.250 nan 0.000 0.442 4086 Q N -0.144 119.670 119.800 0.023 0.000 2.008 4086 Q HA -0.060 4.280 4.340 0.000 0.000 0.196 4086 Q C 2.202 178.158 176.000 -0.074 0.000 0.973 4086 Q CA 1.562 57.354 55.803 -0.019 0.000 0.826 4086 Q CB -0.061 28.662 28.738 -0.025 0.000 0.894 4086 Q HN 0.222 nan 8.270 nan 0.000 0.439 4087 T N 0.779 115.250 114.554 -0.140 0.000 2.635 4087 T HA -0.161 4.189 4.350 0.000 0.000 0.267 4087 T C 1.156 175.547 174.700 -0.515 0.000 1.040 4087 T CA 1.646 63.500 62.100 -0.410 0.000 1.156 4087 T CB -0.237 68.215 68.868 -0.693 0.000 0.863 4087 T HN 0.196 nan 8.240 nan 0.000 0.430 4088 F N -0.122 119.809 119.950 -0.031 0.000 2.704 4088 F HA 0.467 4.994 4.527 0.000 0.000 0.304 4088 F C 1.828 177.620 175.800 -0.014 0.000 1.094 4088 F CA -0.228 57.761 58.000 -0.018 0.000 1.275 4088 F CB -0.239 38.752 39.000 -0.015 0.000 1.073 4088 F HN 0.267 nan 8.300 nan 0.000 0.586 4089 G N 1.669 110.550 108.800 0.135 0.000 2.179 4089 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 4089 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 4089 G C 0.177 175.112 174.900 0.060 0.000 1.010 4089 G CA 0.200 45.343 45.100 0.071 0.000 0.736 4089 G HN 0.490 nan 8.290 nan 0.000 0.513 4090 V N -2.480 117.474 119.914 0.067 0.000 2.686 4090 V HA 0.672 4.792 4.120 0.000 0.000 0.295 4090 V C 0.614 176.659 176.094 -0.081 0.000 1.055 4090 V CA -1.524 60.764 62.300 -0.019 0.000 1.050 4090 V CB 1.313 33.096 31.823 -0.065 0.000 0.984 4090 V HN 0.212 nan 8.190 nan 0.000 0.482 4091 K N 4.568 124.881 120.400 -0.145 0.000 2.350 4091 K HA 0.491 4.811 4.320 0.000 0.000 0.279 4091 K C -0.375 176.109 176.600 -0.194 0.000 1.027 4091 K CA -0.303 55.893 56.287 -0.153 0.000 0.969 4091 K CB 0.912 33.306 32.500 -0.177 0.000 0.954 4091 K HN 0.597 nan 8.250 nan 0.000 0.474 4092 I N 2.666 123.134 120.570 -0.169 0.000 2.750 4092 I HA 0.476 4.646 4.170 0.000 0.000 0.308 4092 I C 0.144 176.126 176.117 -0.225 0.000 1.016 4092 I CA -1.099 60.063 61.300 -0.231 0.000 1.098 4092 I CB 1.518 39.303 38.000 -0.359 0.000 1.279 4092 I HN 0.571 nan 8.210 nan 0.000 0.454 4093 I N 2.365 122.772 120.570 -0.271 0.000 2.644 4093 I HA 0.497 4.667 4.170 0.000 0.000 0.291 4093 I C -1.138 174.880 176.117 -0.165 0.000 1.180 4093 I CA 0.193 61.399 61.300 -0.156 0.000 1.040 4093 I CB 2.162 40.148 38.000 -0.022 0.000 1.255 4093 I HN 0.645 nan 8.210 nan 0.000 0.422 4094 T N 4.508 119.033 114.554 -0.048 0.000 2.840 4094 T HA 0.336 4.686 4.350 0.000 0.000 0.317 4094 T C -2.059 172.661 174.700 0.034 0.000 1.401 4094 T CA -0.655 61.478 62.100 0.055 0.000 1.028 4094 T CB 1.347 70.384 68.868 0.281 0.000 1.317 4094 T HN 0.712 nan 8.240 nan 0.000 0.495 4095 D N 1.849 122.214 120.400 -0.058 0.000 2.210 4095 D HA 0.463 5.103 4.640 0.000 0.000 0.249 4095 D C 0.427 176.519 176.300 -0.346 0.000 1.078 4095 D CA -0.509 53.364 54.000 -0.211 0.000 0.875 4095 D CB 1.309 41.935 40.800 -0.290 0.000 1.175 4095 D HN 0.474 nan 8.370 nan 0.000 0.440 4096 V N -0.129 119.614 119.914 -0.284 0.000 2.483 4096 V HA 0.429 4.549 4.120 0.000 0.000 0.295 4096 V C -0.240 175.623 176.094 -0.385 0.000 1.035 4096 V CA -0.552 61.654 62.300 -0.157 0.000 0.896 4096 V CB 1.325 33.173 31.823 0.041 0.000 0.986 4096 V HN 0.619 nan 8.190 nan 0.000 0.447 4097 H N 1.590 120.701 119.070 0.069 0.000 2.755 4097 H HA 0.551 5.107 4.556 0.000 0.000 0.273 4097 H C -0.105 175.260 175.328 0.063 0.000 1.055 4097 H CA 0.024 56.096 56.048 0.041 0.000 1.191 4097 H CB 0.632 30.399 29.762 0.008 0.000 1.536 4097 H HN 0.824 nan 8.280 nan 0.000 0.529 4098 E N -0.844 119.447 120.200 0.151 0.000 2.363 4098 E HA 0.127 4.477 4.350 0.000 0.000 0.281 4098 E C -2.184 174.471 176.600 0.091 0.000 0.953 4098 E CA -1.875 54.594 56.400 0.114 0.000 0.778 4098 E CB 2.489 32.260 29.700 0.117 0.000 1.220 4098 E HN -0.125 nan 8.360 nan 0.000 0.431 4099 P HA -0.296 nan 4.420 nan 0.000 0.217 4099 P C 1.270 178.606 177.300 0.059 0.000 1.158 4099 P CA 1.959 65.092 63.100 0.055 0.000 0.887 4099 P CB 0.094 31.817 31.700 0.038 0.000 0.792 4100 S N -0.863 114.873 115.700 0.059 0.000 2.440 4100 S HA -0.258 4.212 4.470 0.000 0.000 0.240 4100 S C 1.826 176.464 174.600 0.062 0.000 1.014 4100 S CA 1.232 59.465 58.200 0.054 0.000 0.980 4100 S CB -1.230 62.001 63.200 0.052 0.000 0.775 4100 S HN 0.340 nan 8.310 nan 0.000 0.499 4101 Q N 0.694 120.547 119.800 0.089 0.000 2.354 4101 Q HA 0.341 4.681 4.340 0.000 0.000 0.203 4101 Q C 2.501 178.559 176.000 0.097 0.000 0.933 4101 Q CA 0.568 56.434 55.803 0.105 0.000 0.901 4101 Q CB -0.394 28.460 28.738 0.193 0.000 1.007 4101 Q HN 0.695 nan 8.270 nan 0.000 0.495 4102 A N 1.268 124.141 122.820 0.087 0.000 1.903 4102 A HA -0.281 4.039 4.320 0.000 0.000 0.219 4102 A C 2.123 179.748 177.584 0.067 0.000 1.191 4102 A CA 1.585 53.671 52.037 0.082 0.000 0.638 4102 A CB -0.317 18.729 19.000 0.077 0.000 0.823 4102 A HN 0.199 nan 8.150 nan 0.000 0.451 4103 Q N -0.989 118.843 119.800 0.053 0.000 2.089 4103 Q HA 0.002 4.342 4.340 0.000 0.000 0.195 4103 Q C -0.124 175.896 176.000 0.034 0.000 0.963 4103 Q CA 1.537 57.365 55.803 0.041 0.000 0.834 4103 Q CB -1.495 27.263 28.738 0.033 0.000 0.906 4103 Q HN 0.433 nan 8.270 nan 0.000 0.452 4104 P HA -0.156 nan 4.420 nan 0.000 0.215 4104 P C 1.644 178.953 177.300 0.014 0.000 1.163 4104 P CA 1.343 64.448 63.100 0.009 0.000 0.894 4104 P CB -0.061 31.633 31.700 -0.010 0.000 0.791 4105 V N 0.106 120.038 119.914 0.030 0.000 2.270 4105 V HA -0.256 3.864 4.120 0.000 0.000 0.245 4105 V C 2.485 178.618 176.094 0.065 0.000 1.043 4105 V CA 2.166 64.505 62.300 0.064 0.000 1.014 4105 V CB -1.898 30.007 31.823 0.137 0.000 0.645 4105 V HN 0.105 nan 8.190 nan 0.000 0.447 4106 A N 0.426 123.280 122.820 0.058 0.000 2.023 4106 A HA -0.350 3.970 4.320 0.000 0.000 0.223 4106 A C 1.917 179.520 177.584 0.031 0.000 1.180 4106 A CA 2.514 54.577 52.037 0.043 0.000 0.659 4106 A CB -0.651 18.375 19.000 0.042 0.000 0.817 4106 A HN 0.731 nan 8.150 nan 0.000 0.466 4107 D N -0.662 119.757 120.400 0.031 0.000 2.197 4107 D HA -0.015 4.625 4.640 0.000 0.000 0.212 4107 D C 1.979 178.296 176.300 0.028 0.000 0.963 4107 D CA 1.203 55.218 54.000 0.024 0.000 0.864 4107 D CB -0.558 40.255 40.800 0.021 0.000 1.009 4107 D HN 0.269 nan 8.370 nan 0.000 0.479 4108 V N 1.584 121.523 119.914 0.043 0.000 2.469 4108 V HA -0.115 4.005 4.120 0.000 0.000 0.251 4108 V C 1.325 177.454 176.094 0.058 0.000 1.064 4108 V CA 0.998 63.338 62.300 0.067 0.000 1.066 4108 V CB -0.208 31.679 31.823 0.106 0.000 0.667 4108 V HN -0.025 nan 8.190 nan 0.000 0.461 4109 V N -0.527 119.405 119.914 0.031 0.000 3.096 4109 V HA 0.307 4.427 4.120 0.000 0.000 0.319 4109 V C 0.465 176.539 176.094 -0.033 0.000 1.103 4109 V CA -0.368 61.910 62.300 -0.037 0.000 1.016 4109 V CB 1.872 33.659 31.823 -0.059 0.000 1.090 4109 V HN 0.268 nan 8.190 nan 0.000 0.449 4110 D N -0.089 120.274 120.400 -0.061 0.000 2.324 4110 D HA 0.172 4.812 4.640 0.000 0.000 0.212 4110 D C -0.269 176.019 176.300 -0.021 0.000 0.984 4110 D CA 0.700 54.676 54.000 -0.040 0.000 0.885 4110 D CB 0.598 41.364 40.800 -0.056 0.000 0.996 4110 D HN 0.249 nan 8.370 nan 0.000 0.505 4111 V N 2.147 122.047 119.914 -0.023 0.000 2.525 4111 V HA 0.365 4.485 4.120 0.000 0.000 0.299 4111 V C -0.598 175.491 176.094 -0.009 0.000 1.034 4111 V CA -0.971 61.329 62.300 0.001 0.000 0.863 4111 V CB 1.874 33.735 31.823 0.063 0.000 0.999 4111 V HN 0.061 nan 8.190 nan 0.000 0.423 4112 I N 2.805 123.368 120.570 -0.011 0.000 2.441 4112 I HA 0.816 4.986 4.170 0.000 0.000 0.295 4112 I C -0.297 175.802 176.117 -0.030 0.000 0.994 4112 I CA -0.592 60.710 61.300 0.002 0.000 1.144 4112 I CB 1.713 39.731 38.000 0.030 0.000 1.314 4112 I HN 0.816 nan 8.210 nan 0.000 0.445 4113 Q N 5.240 125.017 119.800 -0.039 0.000 2.342 4113 Q HA 0.529 4.869 4.340 0.000 0.000 0.267 4113 Q C -1.369 174.578 176.000 -0.089 0.000 1.038 4113 Q CA -1.062 54.697 55.803 -0.073 0.000 0.832 4113 Q CB 2.691 31.380 28.738 -0.080 0.000 1.323 4113 Q HN 0.724 nan 8.270 nan 0.000 0.448 4114 L N 4.411 125.599 121.223 -0.058 0.000 2.407 4114 L HA 0.398 4.738 4.340 0.000 0.000 0.282 4114 L C -2.449 174.370 176.870 -0.084 0.000 1.110 4114 L CA -1.689 53.137 54.840 -0.023 0.000 0.863 4114 L CB 0.130 42.242 42.059 0.087 0.000 1.207 4114 L HN 0.603 nan 8.230 nan 0.000 0.454 4115 P HA 0.033 nan 4.420 nan 0.000 0.267 4115 P C 0.172 177.419 177.300 -0.089 0.000 1.201 4115 P CA 0.385 63.397 63.100 -0.146 0.000 0.775 4115 P CB 0.621 32.257 31.700 -0.107 0.000 0.854 4116 A N 2.248 124.975 122.820 -0.155 0.000 1.851 4116 A HA -0.218 4.102 4.320 0.000 0.000 0.216 4116 A C 1.845 179.551 177.584 0.203 0.000 1.195 4116 A CA 1.750 53.748 52.037 -0.064 0.000 0.622 4116 A CB -1.709 17.211 19.000 -0.134 0.000 0.831 4116 A HN 0.497 nan 8.150 nan 0.000 0.444 4117 F N 0.009 120.022 119.950 0.106 0.000 2.161 4117 F HA -0.085 4.442 4.527 0.000 0.000 0.300 4117 F C 1.835 177.735 175.800 0.167 0.000 1.089 4117 F CA 0.714 58.841 58.000 0.212 0.000 1.282 4117 F CB -1.010 38.072 39.000 0.135 0.000 1.010 4117 F HN 0.106 nan 8.300 nan 0.000 0.485 4118 L N -0.763 120.632 121.223 0.286 0.000 2.653 4118 L HA 0.276 4.616 4.340 0.000 0.000 0.231 4118 L C 2.049 178.992 176.870 0.121 0.000 1.153 4118 L CA 0.223 55.169 54.840 0.177 0.000 0.933 4118 L CB -0.817 41.322 42.059 0.134 0.000 1.175 4118 L HN -0.018 nan 8.230 nan 0.000 0.473 4119 A N 0.504 123.398 122.820 0.124 0.000 2.225 4119 A HA -0.080 4.240 4.320 0.000 0.000 0.215 4119 A C 2.242 179.863 177.584 0.062 0.000 1.164 4119 A CA 1.128 53.209 52.037 0.073 0.000 0.710 4119 A CB -0.302 18.714 19.000 0.027 0.000 0.780 4119 A HN 0.458 nan 8.150 nan 0.000 0.473 4120 R N -1.061 119.487 120.500 0.080 0.000 2.446 4120 R HA 0.097 4.437 4.340 0.000 0.000 0.254 4120 R C -0.374 175.938 176.300 0.021 0.000 0.918 4120 R CA -0.242 55.887 56.100 0.049 0.000 1.069 4120 R CB 0.275 30.626 30.300 0.084 0.000 1.194 4120 R HN 0.390 nan 8.270 nan 0.000 0.534 4121 Q N 1.688 121.507 119.800 0.032 0.000 2.257 4121 Q HA -0.022 4.319 4.340 0.000 0.000 0.273 4121 Q C 1.105 177.089 176.000 -0.026 0.000 1.153 4121 Q CA 0.607 56.418 55.803 0.014 0.000 0.922 4121 Q CB 0.974 29.732 28.738 0.034 0.000 1.242 4121 Q HN 0.288 nan 8.270 nan 0.000 0.409 4122 T N -0.710 113.820 114.554 -0.040 0.000 2.759 4122 T HA -0.205 4.145 4.350 0.000 0.000 0.269 4122 T C 0.915 175.569 174.700 -0.078 0.000 1.042 4122 T CA 1.522 63.577 62.100 -0.076 0.000 1.140 4122 T CB 0.124 68.957 68.868 -0.059 0.000 0.864 4122 T HN 0.338 nan 8.240 nan 0.000 0.455 4123 D N 1.272 121.648 120.400 -0.040 0.000 2.084 4123 D HA -0.003 4.637 4.640 0.000 0.000 0.194 4123 D C 2.168 178.452 176.300 -0.027 0.000 0.990 4123 D CA 0.796 54.779 54.000 -0.028 0.000 0.826 4123 D CB -0.608 40.189 40.800 -0.005 0.000 0.971 4123 D HN 0.297 nan 8.370 nan 0.000 0.453 4124 L N 0.714 121.930 121.223 -0.011 0.000 2.081 4124 L HA -0.197 4.143 4.340 0.000 0.000 0.212 4124 L C 2.342 179.200 176.870 -0.020 0.000 1.080 4124 L CA 0.896 55.741 54.840 0.008 0.000 0.754 4124 L CB -0.057 42.019 42.059 0.028 0.000 0.893 4124 L HN -0.069 nan 8.230 nan 0.000 0.433 4125 V N -0.207 119.641 119.914 -0.110 0.000 2.223 4125 V HA -0.338 3.782 4.120 0.000 0.000 0.244 4125 V C 2.391 178.303 176.094 -0.304 0.000 1.045 4125 V CA 2.211 64.315 62.300 -0.327 0.000 1.000 4125 V CB -0.554 30.963 31.823 -0.510 0.000 0.635 4125 V HN 0.520 nan 8.190 nan 0.000 0.445 4126 E N -0.039 120.035 120.200 -0.210 0.000 2.130 4126 E HA -0.272 4.078 4.350 0.000 0.000 0.196 4126 E C 2.158 178.742 176.600 -0.027 0.000 0.998 4126 E CA 1.477 57.805 56.400 -0.119 0.000 0.806 4126 E CB -0.226 29.427 29.700 -0.079 0.000 0.738 4126 E HN 0.577 nan 8.360 nan 0.000 0.459 4127 A N 0.253 123.071 122.820 -0.004 0.000 1.969 4127 A HA -0.144 4.176 4.320 0.000 0.000 0.218 4127 A C 2.082 179.712 177.584 0.077 0.000 1.169 4127 A CA 1.282 53.339 52.037 0.035 0.000 0.635 4127 A CB -0.315 18.707 19.000 0.036 0.000 0.810 4127 A HN 0.271 nan 8.150 nan 0.000 0.445 4128 M N -0.931 118.740 119.600 0.118 0.000 2.160 4128 M HA -0.026 4.454 4.480 0.000 0.000 0.264 4128 M C 2.562 179.040 176.300 0.296 0.000 1.073 4128 M CA 1.223 56.660 55.300 0.229 0.000 1.142 4128 M CB -0.286 32.535 32.600 0.368 0.000 1.358 4128 M HN 0.441 nan 8.290 nan 0.000 0.422 4129 A N 0.676 123.709 122.820 0.355 0.000 1.940 4129 A HA -0.210 4.110 4.320 0.000 0.000 0.219 4129 A C 2.182 179.865 177.584 0.164 0.000 1.176 4129 A CA 1.809 54.059 52.037 0.356 0.000 0.631 4129 A CB -0.733 18.416 19.000 0.249 0.000 0.814 4129 A HN 0.367 nan 8.150 nan 0.000 0.446 4130 K N -0.242 120.220 120.400 0.103 0.000 2.015 4130 K HA -0.203 4.117 4.320 0.000 0.000 0.216 4130 K C 1.865 178.505 176.600 0.066 0.000 1.052 4130 K CA 2.423 58.749 56.287 0.066 0.000 0.937 4130 K CB -1.165 31.363 32.500 0.047 0.000 0.719 4130 K HN 0.371 nan 8.250 nan 0.000 0.446 4131 T N -0.171 114.427 114.554 0.073 0.000 2.751 4131 T HA -0.165 4.185 4.350 0.000 0.000 0.268 4131 T C 1.301 176.030 174.700 0.048 0.000 1.045 4131 T CA 2.120 64.256 62.100 0.059 0.000 1.142 4131 T CB -0.686 68.221 68.868 0.066 0.000 0.851 4131 T HN 0.683 nan 8.240 nan 0.000 0.474 4132 G N 0.871 109.705 108.800 0.056 0.000 2.220 4132 G HA2 -0.199 3.761 3.960 0.000 0.000 0.269 4132 G HA3 -0.199 3.761 3.960 0.000 0.000 0.269 4132 G C 0.348 175.259 174.900 0.018 0.000 0.977 4132 G CA 0.402 45.524 45.100 0.037 0.000 0.634 4132 G HN 0.995 nan 8.290 nan 0.000 0.539 4133 A N -0.471 122.359 122.820 0.017 0.000 2.310 4133 A HA 0.664 4.984 4.320 0.000 0.000 0.260 4133 A C 0.880 178.447 177.584 -0.029 0.000 1.112 4133 A CA 0.442 52.479 52.037 0.000 0.000 0.804 4133 A CB 0.574 19.579 19.000 0.009 0.000 1.081 4133 A HN 1.140 nan 8.150 nan 0.000 0.499 4134 V N 1.712 121.608 119.914 -0.031 0.000 2.614 4134 V HA 0.177 4.297 4.120 0.000 0.000 0.291 4134 V C 0.288 176.330 176.094 -0.086 0.000 1.049 4134 V CA 0.048 62.317 62.300 -0.051 0.000 1.038 4134 V CB 0.929 32.745 31.823 -0.011 0.000 0.980 4134 V HN 0.665 nan 8.190 nan 0.000 0.481 4135 I N 5.613 126.082 120.570 -0.169 0.000 2.509 4135 I HA 0.392 4.562 4.170 0.000 0.000 0.293 4135 I C -0.386 175.591 176.117 -0.233 0.000 1.020 4135 I CA -0.401 60.754 61.300 -0.242 0.000 1.088 4135 I CB 1.678 39.376 38.000 -0.504 0.000 1.267 4135 I HN 0.745 nan 8.210 nan 0.000 0.430 4136 N N 7.060 125.650 118.700 -0.184 0.000 2.469 4136 N HA 0.321 5.061 4.740 0.000 0.000 0.253 4136 N C -1.382 174.028 175.510 -0.167 0.000 0.970 4136 N CA -0.457 52.479 53.050 -0.190 0.000 0.940 4136 N CB 1.419 39.796 38.487 -0.182 0.000 1.128 4136 N HN 0.344 nan 8.380 nan 0.000 0.503 4137 V N 4.687 124.508 119.914 -0.156 0.000 2.389 4137 V HA 0.146 4.266 4.120 0.000 0.000 0.264 4137 V C 0.349 176.374 176.094 -0.115 0.000 1.049 4137 V CA -0.429 61.816 62.300 -0.092 0.000 0.932 4137 V CB 0.572 32.371 31.823 -0.039 0.000 1.011 4137 V HN 0.518 nan 8.190 nan 0.000 0.475 4138 K N 4.823 125.140 120.400 -0.139 0.000 2.316 4138 K HA 0.230 4.550 4.320 0.000 0.000 0.289 4138 K C 0.125 176.637 176.600 -0.146 0.000 1.070 4138 K CA -0.456 55.720 56.287 -0.185 0.000 0.928 4138 K CB 1.052 33.394 32.500 -0.264 0.000 1.039 4138 K HN 0.544 nan 8.250 nan 0.000 0.480 4139 K N 4.613 124.936 120.400 -0.128 0.000 2.451 4139 K HA 0.056 4.376 4.320 0.000 0.000 0.280 4139 K C -2.374 174.103 176.600 -0.205 0.000 1.020 4139 K CA -1.268 54.935 56.287 -0.139 0.000 1.008 4139 K CB 0.339 32.775 32.500 -0.108 0.000 0.917 4139 K HN 0.157 nan 8.250 nan 0.000 0.478 4140 P HA 0.039 nan 4.420 nan 0.000 0.271 4140 P C -0.397 176.627 177.300 -0.461 0.000 1.218 4140 P CA -0.169 62.583 63.100 -0.581 0.000 0.780 4140 P CB 0.789 31.698 31.700 -1.319 0.000 0.901 4141 Q N 1.485 121.142 119.800 -0.239 0.000 2.226 4141 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 4141 Q C 1.027 177.043 176.000 0.027 0.000 0.975 4141 Q CA 1.642 57.443 55.803 -0.004 0.000 0.866 4141 Q CB -0.722 28.135 28.738 0.199 0.000 0.915 4141 Q HN 0.641 nan 8.270 nan 0.000 0.440 4142 F N -1.784 118.201 119.950 0.058 0.000 2.641 4142 F HA 0.381 4.908 4.527 0.000 0.000 0.302 4142 F C 0.175 175.987 175.800 0.019 0.000 1.098 4142 F CA -1.083 56.937 58.000 0.033 0.000 1.318 4142 F CB -0.101 38.911 39.000 0.020 0.000 1.035 4142 F HN -0.166 nan 8.300 nan 0.000 0.551 4143 V N -0.879 118.919 119.914 -0.193 0.000 2.680 4143 V HA 0.746 4.866 4.120 0.000 0.000 0.309 4143 V C 0.229 176.280 176.094 -0.072 0.000 1.052 4143 V CA -0.776 61.470 62.300 -0.090 0.000 0.908 4143 V CB 1.117 32.845 31.823 -0.159 0.000 1.001 4143 V HN 0.322 nan 8.190 nan 0.000 0.431 4144 S N 3.671 119.353 115.700 -0.031 0.000 2.593 4144 S HA 0.412 4.882 4.470 0.000 0.000 0.269 4144 S C -1.178 173.387 174.600 -0.058 0.000 1.334 4144 S CA -0.349 57.828 58.200 -0.039 0.000 1.015 4144 S CB 0.882 64.070 63.200 -0.020 0.000 0.912 4144 S HN 0.824 nan 8.310 nan 0.000 0.541 4145 P HA 0.063 nan 4.420 nan 0.000 0.223 4145 P C 1.322 178.595 177.300 -0.046 0.000 1.151 4145 P CA 1.251 64.306 63.100 -0.075 0.000 0.787 4145 P CB -0.564 31.070 31.700 -0.111 0.000 0.788 4146 G N -0.196 108.583 108.800 -0.036 0.000 2.848 4146 G HA2 -0.126 3.834 3.960 0.000 0.000 0.208 4146 G HA3 -0.126 3.834 3.960 0.000 0.000 0.208 4146 G C 1.463 176.356 174.900 -0.012 0.000 1.152 4146 G CA 0.176 45.264 45.100 -0.020 0.000 0.789 4146 G HN 0.203 nan 8.290 nan 0.000 0.531 4147 Q N -0.380 119.411 119.800 -0.016 0.000 2.378 4147 Q HA 0.208 4.548 4.340 0.000 0.000 0.216 4147 Q C 2.353 178.350 176.000 -0.005 0.000 0.892 4147 Q CA -0.098 55.701 55.803 -0.008 0.000 0.931 4147 Q CB 0.012 28.745 28.738 -0.008 0.000 1.086 4147 Q HN 0.337 nan 8.270 nan 0.000 0.528 4148 M N -0.031 119.561 119.600 -0.012 0.000 2.346 4148 M HA -0.076 4.404 4.480 0.000 0.000 0.263 4148 M C 1.912 178.222 176.300 0.018 0.000 1.064 4148 M CA 1.314 56.612 55.300 -0.003 0.000 1.083 4148 M CB -1.421 31.173 32.600 -0.011 0.000 1.399 4148 M HN 0.187 nan 8.290 nan 0.000 0.435 4149 G N 0.722 109.531 108.800 0.016 0.000 2.418 4149 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 4149 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 4149 G C 1.370 176.290 174.900 0.033 0.000 1.158 4149 G CA 1.138 46.252 45.100 0.025 0.000 0.771 4149 G HN 0.522 nan 8.290 nan 0.000 0.545 4150 N N 0.392 119.107 118.700 0.026 0.000 2.205 4150 N HA -0.039 4.701 4.740 0.000 0.000 0.186 4150 N C 2.039 177.570 175.510 0.035 0.000 1.015 4150 N CA 0.946 54.010 53.050 0.024 0.000 0.862 4150 N CB -0.145 38.351 38.487 0.015 0.000 0.986 4150 N HN 0.340 nan 8.380 nan 0.000 0.429 4151 I N -0.079 120.522 120.570 0.051 0.000 2.546 4151 I HA -0.143 4.027 4.170 0.000 0.000 0.255 4151 I C 1.726 177.955 176.117 0.186 0.000 1.163 4151 I CA 0.623 61.975 61.300 0.087 0.000 1.457 4151 I CB -0.150 37.910 38.000 0.100 0.000 1.092 4151 I HN 0.033 nan 8.210 nan 0.000 0.434 4152 V N 0.987 120.988 119.914 0.144 0.000 2.323 4152 V HA -0.248 3.872 4.120 0.000 0.000 0.244 4152 V C 2.014 178.197 176.094 0.149 0.000 1.041 4152 V CA 1.917 64.312 62.300 0.158 0.000 1.025 4152 V CB -0.552 31.317 31.823 0.077 0.000 0.656 4152 V HN 0.351 nan 8.190 nan 0.000 0.451 4153 D N -0.144 120.309 120.400 0.088 0.000 2.144 4153 D HA -0.185 4.455 4.640 0.000 0.000 0.199 4153 D C 2.114 178.446 176.300 0.052 0.000 0.984 4153 D CA 1.251 55.288 54.000 0.061 0.000 0.834 4153 D CB -0.179 40.642 40.800 0.035 0.000 0.955 4153 D HN 0.375 nan 8.370 nan 0.000 0.465 4154 K N -0.478 119.940 120.400 0.029 0.000 2.057 4154 K HA -0.106 4.214 4.320 0.000 0.000 0.207 4154 K C 1.894 178.451 176.600 -0.072 0.000 1.049 4154 K CA 0.841 57.096 56.287 -0.054 0.000 0.931 4154 K CB -0.209 32.212 32.500 -0.130 0.000 0.714 4154 K HN -0.013 nan 8.250 nan 0.000 0.440 4155 F N 1.402 121.353 119.950 0.002 0.000 2.186 4155 F HA -0.076 4.451 4.527 0.000 0.000 0.299 4155 F C 2.301 178.103 175.800 0.004 0.000 1.090 4155 F CA 1.370 59.371 58.000 0.002 0.000 1.307 4155 F CB -0.190 38.810 39.000 -0.001 0.000 1.019 4155 F HN 0.038 nan 8.300 nan 0.000 0.489 4156 K N 1.052 121.567 120.400 0.191 0.000 2.009 4156 K HA -0.254 4.066 4.320 0.000 0.000 0.210 4156 K C 2.063 178.707 176.600 0.073 0.000 1.049 4156 K CA 2.037 58.391 56.287 0.111 0.000 0.929 4156 K CB -0.372 32.174 32.500 0.077 0.000 0.714 4156 K HN 0.458 nan 8.250 nan 0.000 0.440 4157 E N -0.809 119.419 120.200 0.047 0.000 2.265 4157 E HA -0.122 4.228 4.350 0.000 0.000 0.196 4157 E C 1.445 178.057 176.600 0.019 0.000 0.996 4157 E CA 1.255 57.669 56.400 0.024 0.000 0.832 4157 E CB -0.243 29.460 29.700 0.006 0.000 0.756 4157 E HN 0.416 nan 8.360 nan 0.000 0.491 4158 G N 0.484 109.298 108.800 0.024 0.000 3.181 4158 G HA2 0.268 4.228 3.960 0.000 0.000 0.219 4158 G HA3 0.268 4.228 3.960 0.000 0.000 0.219 4158 G C 0.918 175.855 174.900 0.062 0.000 1.182 4158 G CA -0.136 44.976 45.100 0.019 0.000 0.791 4158 G HN 0.527 nan 8.290 nan 0.000 0.537 4159 G N -0.293 108.549 108.800 0.069 0.000 2.212 4159 G HA2 -0.260 3.700 3.960 0.000 0.000 0.255 4159 G HA3 -0.260 3.700 3.960 0.000 0.000 0.255 4159 G C -0.178 174.774 174.900 0.087 0.000 1.062 4159 G CA 0.248 45.389 45.100 0.068 0.000 0.815 4159 G HN 0.847 nan 8.290 nan 0.000 0.497 4160 N N -0.682 118.091 118.700 0.121 0.000 2.519 4160 N HA 0.463 5.203 4.740 0.000 0.000 0.291 4160 N C -0.105 175.449 175.510 0.072 0.000 1.107 4160 N CA -0.653 52.458 53.050 0.102 0.000 0.904 4160 N CB 0.948 39.527 38.487 0.153 0.000 1.500 4160 N HN 0.149 nan 8.380 nan 0.000 0.510 4161 E N 2.256 122.471 120.200 0.024 0.000 2.989 4161 E HA 0.145 4.495 4.350 0.000 0.000 0.207 4161 E C -0.717 175.868 176.600 -0.026 0.000 0.989 4161 E CA -0.241 56.162 56.400 0.006 0.000 1.186 4161 E CB 0.568 30.279 29.700 0.019 0.000 1.141 4161 E HN 0.298 nan 8.360 nan 0.000 0.454 4162 K N 1.060 121.423 120.400 -0.063 0.000 3.147 4162 K HA 0.250 4.570 4.320 0.000 0.000 0.214 4162 K C -0.461 176.058 176.600 -0.135 0.000 1.221 4162 K CA -0.303 55.942 56.287 -0.070 0.000 1.117 4162 K CB 0.869 33.337 32.500 -0.054 0.000 1.278 4162 K HN -0.054 nan 8.250 nan 0.000 0.479 4163 V N 1.882 121.707 119.914 -0.148 0.000 2.427 4163 V HA 0.464 4.584 4.120 0.000 0.000 0.286 4163 V C 0.321 176.338 176.094 -0.128 0.000 1.034 4163 V CA -0.762 61.410 62.300 -0.212 0.000 0.893 4163 V CB 1.587 33.264 31.823 -0.244 0.000 0.982 4163 V HN 0.256 nan 8.190 nan 0.000 0.452 4164 I N 5.566 126.048 120.570 -0.147 0.000 2.389 4164 I HA 0.410 4.580 4.170 0.000 0.000 0.288 4164 I C -0.593 175.453 176.117 -0.119 0.000 0.999 4164 I CA -0.466 60.766 61.300 -0.112 0.000 1.129 4164 I CB 1.788 39.705 38.000 -0.138 0.000 1.288 4164 I HN 0.380 nan 8.210 nan 0.000 0.444 4165 L N 6.244 127.427 121.223 -0.067 0.000 2.260 4165 L HA 0.350 4.690 4.340 0.000 0.000 0.289 4165 L C -0.254 176.601 176.870 -0.026 0.000 1.057 4165 L CA -0.366 54.447 54.840 -0.045 0.000 0.811 4165 L CB 1.220 43.275 42.059 -0.006 0.000 1.184 4165 L HN 0.627 nan 8.230 nan 0.000 0.429 4166 C N 4.199 123.465 119.300 -0.057 0.000 2.251 4166 C HA 0.254 4.714 4.460 0.000 0.000 0.323 4166 C C 0.234 175.240 174.990 0.025 0.000 1.241 4166 C CA -0.828 58.174 59.018 -0.027 0.000 1.601 4166 C CB 0.158 27.806 27.740 -0.153 0.000 2.251 4166 C HN 0.777 nan 8.230 nan 0.000 0.488 4167 D N 3.863 124.371 120.400 0.179 0.000 2.389 4167 D HA 0.151 4.791 4.640 0.000 0.000 0.247 4167 D C 0.614 177.055 176.300 0.235 0.000 1.128 4167 D CA 0.077 54.176 54.000 0.165 0.000 0.884 4167 D CB 0.786 41.699 40.800 0.188 0.000 1.194 4167 D HN 0.826 nan 8.370 nan 0.000 0.441 4168 R N 2.209 122.770 120.500 0.102 0.000 2.642 4168 R HA 0.482 4.822 4.340 0.000 0.000 0.435 4168 R C 0.636 177.013 176.300 0.127 0.000 1.046 4168 R CA -0.368 55.800 56.100 0.113 0.000 1.103 4168 R CB 0.276 30.543 30.300 -0.055 0.000 1.425 4168 R HN 0.473 nan 8.270 nan 0.000 0.586 4169 G N -0.031 108.836 108.800 0.113 0.000 2.662 4169 G HA2 0.228 4.188 3.960 0.000 0.000 0.686 4169 G HA3 0.228 4.188 3.960 0.000 0.000 0.686 4169 G C -0.887 174.026 174.900 0.022 0.000 1.271 4169 G CA -0.577 44.565 45.100 0.070 0.000 0.816 4169 G HN 0.569 nan 8.290 nan 0.000 0.608 4170 A N 0.893 123.726 122.820 0.021 0.000 2.374 4170 A HA 0.803 5.123 4.320 0.000 0.000 0.317 4170 A C 0.308 177.962 177.584 0.116 0.000 1.094 4170 A CA -0.647 51.415 52.037 0.041 0.000 0.765 4170 A CB 1.068 20.070 19.000 0.004 0.000 1.268 4170 A HN 0.891 nan 8.150 nan 0.000 0.438 4171 N N 0.437 119.222 118.700 0.142 0.000 2.412 4171 N HA 0.115 4.855 4.740 0.000 0.000 0.254 4171 N C -1.610 174.037 175.510 0.229 0.000 1.232 4171 N CA 1.045 54.201 53.050 0.177 0.000 0.880 4171 N CB 0.340 38.923 38.487 0.160 0.000 1.076 4171 N HN 0.502 nan 8.380 nan 0.000 0.458 4172 F N 2.339 122.309 119.950 0.032 0.000 2.824 4172 F HA 0.347 4.874 4.527 0.000 0.000 0.375 4172 F C 0.600 176.397 175.800 -0.006 0.000 1.190 4172 F CA 0.124 58.127 58.000 0.006 0.000 1.180 4172 F CB 0.040 39.047 39.000 0.013 0.000 1.477 4172 F HN 0.695 nan 8.300 nan 0.000 0.542 4173 G N 2.667 111.287 108.800 -0.300 0.000 2.598 4173 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 4173 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 4173 G C -1.124 173.694 174.900 -0.138 0.000 1.302 4173 G CA -0.395 44.492 45.100 -0.355 0.000 0.903 4173 G HN 0.465 nan 8.290 nan 0.000 0.575 4174 Y N 1.998 122.268 120.300 -0.050 0.000 2.309 4174 Y HA 0.378 4.928 4.550 0.000 0.000 0.327 4174 Y C 1.262 177.176 175.900 0.023 0.000 1.172 4174 Y CA -0.117 57.977 58.100 -0.010 0.000 1.280 4174 Y CB 0.600 39.050 38.460 -0.018 0.000 1.234 4174 Y HN 0.601 nan 8.280 nan 0.000 0.512 4175 D N 1.920 122.453 120.400 0.223 0.000 2.704 4175 D HA -0.314 4.326 4.640 0.000 0.000 0.232 4175 D C -0.310 176.078 176.300 0.145 0.000 1.183 4175 D CA 1.004 55.093 54.000 0.147 0.000 0.647 4175 D CB -0.843 40.019 40.800 0.104 0.000 1.013 4175 D HN 0.786 nan 8.370 nan 0.000 0.415 4176 N N -0.502 118.297 118.700 0.165 0.000 2.815 4176 N HA 0.448 5.188 4.740 0.000 0.000 0.253 4176 N C -1.490 174.144 175.510 0.207 0.000 1.202 4176 N CA -0.635 52.521 53.050 0.177 0.000 0.925 4176 N CB 1.455 40.060 38.487 0.196 0.000 1.622 4176 N HN -0.046 nan 8.380 nan 0.000 0.497 4177 L N 1.761 123.092 121.223 0.180 0.000 2.354 4177 L HA 0.763 5.103 4.340 0.000 0.000 0.264 4177 L C -0.758 176.164 176.870 0.087 0.000 1.008 4177 L CA -1.029 53.905 54.840 0.157 0.000 0.819 4177 L CB 2.023 44.160 42.059 0.130 0.000 1.339 4177 L HN 0.331 nan 8.230 nan 0.000 0.420 4178 V N 1.969 121.891 119.914 0.013 0.000 2.962 4178 V HA 0.603 4.723 4.120 0.000 0.000 0.313 4178 V C -1.063 174.978 176.094 -0.088 0.000 1.099 4178 V CA -0.489 61.724 62.300 -0.145 0.000 0.971 4178 V CB 2.748 34.278 31.823 -0.489 0.000 1.028 4178 V HN 0.410 nan 8.190 nan 0.000 0.430 4179 V N 4.327 124.185 119.914 -0.093 0.000 2.370 4179 V HA 0.399 4.519 4.120 0.000 0.000 0.283 4179 V C -0.481 175.485 176.094 -0.213 0.000 1.023 4179 V CA -0.459 61.770 62.300 -0.119 0.000 0.857 4179 V CB 1.613 33.413 31.823 -0.038 0.000 0.985 4179 V HN 0.953 nan 8.190 nan 0.000 0.443 4180 D N 5.539 125.770 120.400 -0.282 0.000 2.453 4180 D HA 0.179 4.819 4.640 0.000 0.000 0.223 4180 D C 1.176 177.221 176.300 -0.425 0.000 1.183 4180 D CA -0.345 53.484 54.000 -0.286 0.000 0.933 4180 D CB 0.877 41.536 40.800 -0.234 0.000 1.038 4180 D HN 0.337 nan 8.370 nan 0.000 0.513 4181 M N 2.735 122.157 119.600 -0.297 0.000 2.426 4181 M HA -0.149 4.331 4.480 0.000 0.000 0.261 4181 M C 1.462 177.663 176.300 -0.165 0.000 1.068 4181 M CA 0.939 56.114 55.300 -0.207 0.000 1.066 4181 M CB -0.343 32.244 32.600 -0.021 0.000 1.399 4181 M HN 0.513 nan 8.290 nan 0.000 0.449 4182 L N -1.254 119.859 121.223 -0.184 0.000 2.509 4182 L HA 0.045 4.385 4.340 0.000 0.000 0.222 4182 L C 2.424 179.194 176.870 -0.166 0.000 1.123 4182 L CA 0.164 54.937 54.840 -0.113 0.000 0.856 4182 L CB -0.731 41.279 42.059 -0.081 0.000 0.985 4182 L HN 0.316 nan 8.230 nan 0.000 0.456 4183 G N -0.071 108.524 108.800 -0.342 0.000 2.422 4183 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 4183 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 4183 G C 1.255 176.000 174.900 -0.259 0.000 1.140 4183 G CA 0.232 45.134 45.100 -0.330 0.000 0.775 4183 G HN 0.143 nan 8.290 nan 0.000 0.545 4184 F N 2.044 121.937 119.950 -0.095 0.000 2.043 4184 F HA -0.111 4.416 4.527 0.000 0.000 0.297 4184 F C 3.048 178.821 175.800 -0.045 0.000 1.121 4184 F CA 1.525 59.478 58.000 -0.077 0.000 1.199 4184 F CB -0.937 38.007 39.000 -0.093 0.000 0.968 4184 F HN 0.076 nan 8.300 nan 0.000 0.478 4185 S N 0.006 115.799 115.700 0.155 0.000 2.419 4185 S HA -0.116 4.354 4.470 0.000 0.000 0.233 4185 S C 2.146 176.770 174.600 0.041 0.000 1.016 4185 S CA 0.949 59.199 58.200 0.083 0.000 0.974 4185 S CB -0.504 62.732 63.200 0.060 0.000 0.786 4185 S HN 0.254 nan 8.310 nan 0.000 0.492 4186 I N 1.023 121.600 120.570 0.011 0.000 2.286 4186 I HA -0.164 4.006 4.170 0.000 0.000 0.245 4186 I C 2.368 178.486 176.117 0.002 0.000 1.104 4186 I CA 1.055 62.351 61.300 -0.006 0.000 1.397 4186 I CB -0.256 37.723 38.000 -0.035 0.000 1.072 4186 I HN 0.283 nan 8.210 nan 0.000 0.417 4187 M N 0.272 119.875 119.600 0.005 0.000 2.108 4187 M HA -0.257 4.223 4.480 0.000 0.000 0.261 4187 M C 2.392 178.710 176.300 0.031 0.000 1.066 4187 M CA 1.741 57.050 55.300 0.016 0.000 1.107 4187 M CB -0.491 32.127 32.600 0.031 0.000 1.356 4187 M HN 0.143 nan 8.290 nan 0.000 0.406 4188 K N 1.130 121.559 120.400 0.049 0.000 1.987 4188 K HA -0.271 4.049 4.320 0.000 0.000 0.216 4188 K C 2.026 178.644 176.600 0.031 0.000 1.051 4188 K CA 2.121 58.436 56.287 0.046 0.000 0.942 4188 K CB -0.240 32.294 32.500 0.057 0.000 0.722 4188 K HN 0.136 nan 8.250 nan 0.000 0.444 4189 K N 0.237 120.653 120.400 0.026 0.000 2.209 4189 K HA -0.080 4.240 4.320 0.000 0.000 0.204 4189 K C 1.674 178.284 176.600 0.015 0.000 1.048 4189 K CA 1.048 57.347 56.287 0.019 0.000 0.940 4189 K CB 0.077 32.586 32.500 0.015 0.000 0.729 4189 K HN 0.138 nan 8.250 nan 0.000 0.451 4190 V N 1.027 120.949 119.914 0.014 0.000 3.623 4190 V HA 0.004 4.124 4.120 0.000 0.000 0.271 4190 V C 0.512 176.615 176.094 0.016 0.000 1.248 4190 V CA 1.244 63.551 62.300 0.012 0.000 1.156 4190 V CB 0.281 32.108 31.823 0.006 0.000 0.870 4190 V HN 0.498 nan 8.190 nan 0.000 0.453 4191 S N -0.829 114.882 115.700 0.019 0.000 2.809 4191 S HA 0.414 4.884 4.470 0.000 0.000 0.248 4191 S C 0.988 175.601 174.600 0.021 0.000 1.071 4191 S CA 0.234 58.447 58.200 0.021 0.000 1.059 4191 S CB 0.474 63.687 63.200 0.021 0.000 0.923 4191 S HN 1.271 nan 8.310 nan 0.000 0.516 4192 G N 2.410 111.222 108.800 0.020 0.000 2.314 4192 G HA2 -0.305 3.655 3.960 0.000 0.000 0.292 4192 G HA3 -0.305 3.655 3.960 0.000 0.000 0.292 4192 G C 0.229 175.140 174.900 0.019 0.000 1.059 4192 G CA -0.118 44.993 45.100 0.019 0.000 0.982 4192 G HN 0.665 nan 8.290 nan 0.000 0.505 4193 N N -1.514 117.199 118.700 0.021 0.000 2.696 4193 N HA -0.199 4.541 4.740 0.000 0.000 0.249 4193 N C 0.899 176.424 175.510 0.024 0.000 1.090 4193 N CA 1.404 54.468 53.050 0.024 0.000 0.716 4193 N CB -1.323 37.178 38.487 0.023 0.000 1.020 4193 N HN 0.869 nan 8.380 nan 0.000 0.548 4194 S N 0.887 116.599 115.700 0.021 0.000 2.563 4194 S HA 0.129 4.599 4.470 0.000 0.000 0.269 4194 S C -1.798 172.815 174.600 0.023 0.000 1.364 4194 S CA -0.422 57.788 58.200 0.016 0.000 1.010 4194 S CB 0.523 63.728 63.200 0.008 0.000 0.877 4194 S HN 0.203 nan 8.310 nan 0.000 0.549 4195 P HA 0.253 nan 4.420 nan 0.000 0.281 4195 P C -1.202 176.115 177.300 0.029 0.000 1.252 4195 P CA -0.299 62.820 63.100 0.033 0.000 0.778 4195 P CB 0.595 32.323 31.700 0.046 0.000 0.895 4196 V N 5.470 125.409 119.914 0.042 0.000 2.435 4196 V HA 0.431 4.551 4.120 0.000 0.000 0.290 4196 V C 0.835 176.956 176.094 0.045 0.000 1.030 4196 V CA -0.610 61.724 62.300 0.056 0.000 0.881 4196 V CB 1.196 33.080 31.823 0.102 0.000 0.983 4196 V HN 0.515 nan 8.190 nan 0.000 0.445 4197 I N 1.039 121.645 120.570 0.060 0.000 3.237 4197 I HA 0.787 4.957 4.170 0.000 0.000 0.308 4197 I C -1.479 174.770 176.117 0.219 0.000 1.093 4197 I CA -0.873 60.487 61.300 0.100 0.000 1.001 4197 I CB 2.420 40.446 38.000 0.042 0.000 1.245 4197 I HN 0.466 nan 8.210 nan 0.000 0.485 4198 F N 2.668 122.653 119.950 0.058 0.000 2.579 4198 F HA 0.389 4.916 4.527 0.000 0.000 0.325 4198 F C -1.100 174.807 175.800 0.179 0.000 1.162 4198 F CA -1.500 56.574 58.000 0.123 0.000 0.946 4198 F CB 1.127 40.147 39.000 0.034 0.000 1.211 4198 F HN 0.575 nan 8.300 nan 0.000 0.447 4199 D N 5.739 126.207 120.400 0.113 0.000 2.470 4199 D HA 0.160 4.800 4.640 0.000 0.000 0.226 4199 D C 0.852 176.949 176.300 -0.337 0.000 1.196 4199 D CA 0.118 54.096 54.000 -0.036 0.000 0.979 4199 D CB 0.809 41.486 40.800 -0.204 0.000 1.059 4199 D HN 0.355 nan 8.370 nan 0.000 0.515 4200 V N 3.167 122.686 119.914 -0.658 0.000 2.626 4200 V HA -0.197 3.923 4.120 0.000 0.000 0.252 4200 V C 2.338 178.311 176.094 -0.202 0.000 1.067 4200 V CA 1.894 63.803 62.300 -0.652 0.000 1.081 4200 V CB -0.660 30.858 31.823 -0.509 0.000 0.686 4200 V HN 0.554 nan 8.190 nan 0.000 0.468 4201 T N -0.837 113.653 114.554 -0.106 0.000 2.746 4201 T HA -0.223 4.127 4.350 0.000 0.000 0.267 4201 T C 1.774 176.351 174.700 -0.205 0.000 1.039 4201 T CA 2.061 64.084 62.100 -0.129 0.000 1.142 4201 T CB -0.313 68.494 68.868 -0.101 0.000 0.866 4201 T HN 0.605 nan 8.240 nan 0.000 0.444 4202 H N 0.718 119.782 119.070 -0.010 0.000 2.448 4202 H HA 0.433 4.989 4.556 0.000 0.000 0.292 4202 H C 2.370 177.709 175.328 0.018 0.000 1.035 4202 H CA 0.759 56.799 56.048 -0.013 0.000 1.349 4202 H CB -0.225 29.495 29.762 -0.069 0.000 1.425 4202 H HN 0.362 nan 8.280 nan 0.000 0.539 4203 A N 0.461 123.360 122.820 0.132 0.000 2.225 4203 A HA -0.059 4.261 4.320 0.000 0.000 0.215 4203 A C 1.833 179.487 177.584 0.117 0.000 1.164 4203 A CA 0.895 53.031 52.037 0.165 0.000 0.710 4203 A CB -0.468 18.717 19.000 0.309 0.000 0.780 4203 A HN 0.316 nan 8.150 nan 0.000 0.473 4204 L N -2.370 118.890 121.223 0.062 0.000 2.327 4204 L HA 0.092 4.432 4.340 0.000 0.000 0.192 4204 L C 0.977 177.873 176.870 0.043 0.000 1.158 4204 L CA 0.177 55.044 54.840 0.046 0.000 0.813 4204 L CB -0.670 41.395 42.059 0.010 0.000 1.021 4204 L HN 0.466 nan 8.230 nan 0.000 0.481 4219 A N 0.530 123.361 122.820 0.017 0.000 2.082 4219 A HA -0.323 3.997 4.320 0.000 0.000 0.224 4219 A C 1.546 179.154 177.584 0.041 0.000 1.179 4219 A CA 2.487 54.540 52.037 0.028 0.000 0.670 4219 A CB -0.802 18.212 19.000 0.023 0.000 0.817 4219 A HN 0.675 nan 8.150 nan 0.000 0.475 4220 Q N -1.060 118.765 119.800 0.041 0.000 2.408 4220 Q HA 0.228 4.568 4.340 0.000 0.000 0.205 4220 Q C 1.584 177.630 176.000 0.077 0.000 0.919 4220 Q CA 0.677 56.513 55.803 0.054 0.000 0.932 4220 Q CB -0.392 28.375 28.738 0.049 0.000 1.058 4220 Q HN 0.365 nan 8.270 nan 0.000 0.517 4221 V N 1.500 121.459 119.914 0.074 0.000 2.324 4221 V HA -0.353 3.767 4.120 0.000 0.000 0.250 4221 V C 2.380 178.611 176.094 0.228 0.000 1.060 4221 V CA 2.055 64.418 62.300 0.105 0.000 1.042 4221 V CB -1.183 30.660 31.823 0.033 0.000 0.650 4221 V HN 0.514 nan 8.190 nan 0.000 0.450 4222 A N -0.100 122.857 122.820 0.227 0.000 1.858 4222 A HA -0.257 4.063 4.320 0.000 0.000 0.216 4222 A C 2.198 179.829 177.584 0.078 0.000 1.190 4222 A CA 2.017 54.166 52.037 0.187 0.000 0.617 4222 A CB -0.543 18.531 19.000 0.123 0.000 0.827 4222 A HN 0.638 nan 8.150 nan 0.000 0.443 4223 E N -0.278 119.966 120.200 0.073 0.000 2.051 4223 E HA -0.159 4.191 4.350 0.000 0.000 0.192 4223 E C 2.068 178.721 176.600 0.087 0.000 0.991 4223 E CA 1.063 57.497 56.400 0.057 0.000 0.799 4223 E CB -0.314 29.417 29.700 0.052 0.000 0.748 4223 E HN 0.543 nan 8.360 nan 0.000 0.449 4224 L N 0.625 121.924 121.223 0.127 0.000 1.989 4224 L HA -0.231 4.109 4.340 0.000 0.000 0.211 4224 L C 2.539 179.575 176.870 0.278 0.000 1.071 4224 L CA 1.461 56.425 54.840 0.208 0.000 0.749 4224 L CB -0.510 41.680 42.059 0.219 0.000 0.890 4224 L HN 0.172 nan 8.230 nan 0.000 0.431 4225 A N -0.209 122.727 122.820 0.192 0.000 1.908 4225 A HA -0.236 4.084 4.320 0.000 0.000 0.218 4225 A C 2.261 179.865 177.584 0.033 0.000 1.181 4225 A CA 1.541 53.662 52.037 0.141 0.000 0.627 4225 A CB -0.517 18.565 19.000 0.136 0.000 0.818 4225 A HN 0.394 nan 8.150 nan 0.000 0.445 4226 R N -0.572 119.909 120.500 -0.031 0.000 2.083 4226 R HA -0.128 4.212 4.340 0.000 0.000 0.237 4226 R C 2.547 178.838 176.300 -0.016 0.000 1.137 4226 R CA 1.283 57.338 56.100 -0.075 0.000 0.951 4226 R CB -0.623 29.635 30.300 -0.069 0.000 0.851 4226 R HN 0.522 nan 8.270 nan 0.000 0.434 4227 A N 1.017 123.863 122.820 0.042 0.000 1.873 4227 A HA -0.155 4.165 4.320 0.000 0.000 0.218 4227 A C 2.433 180.048 177.584 0.051 0.000 1.193 4227 A CA 2.062 54.131 52.037 0.053 0.000 0.629 4227 A CB -1.363 17.684 19.000 0.079 0.000 0.826 4227 A HN 0.493 nan 8.150 nan 0.000 0.447 4228 G N -1.003 107.865 108.800 0.113 0.000 2.433 4228 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 4228 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 4228 G C 1.506 176.343 174.900 -0.106 0.000 1.186 4228 G CA 1.383 46.488 45.100 0.009 0.000 0.779 4228 G HN 0.324 nan 8.290 nan 0.000 0.543 4229 M N 1.405 120.960 119.600 -0.075 0.000 2.106 4229 M HA -0.057 4.423 4.480 0.000 0.000 0.259 4229 M C 2.981 179.207 176.300 -0.123 0.000 1.068 4229 M CA 1.266 56.467 55.300 -0.166 0.000 1.100 4229 M CB -1.463 30.980 32.600 -0.262 0.000 1.351 4229 M HN 0.331 nan 8.290 nan 0.000 0.404 4230 A N -0.276 122.500 122.820 -0.074 0.000 1.978 4230 A HA -0.079 4.241 4.320 0.000 0.000 0.220 4230 A C 2.465 180.047 177.584 -0.004 0.000 1.170 4230 A CA 1.650 53.672 52.037 -0.026 0.000 0.636 4230 A CB -0.927 18.076 19.000 0.006 0.000 0.810 4230 A HN 0.322 nan 8.150 nan 0.000 0.448 4231 V N -0.898 118.998 119.914 -0.031 0.000 2.407 4231 V HA 0.145 4.265 4.120 0.000 0.000 0.248 4231 V C 1.435 177.514 176.094 -0.025 0.000 1.055 4231 V CA 1.384 63.678 62.300 -0.010 0.000 1.049 4231 V CB -1.376 30.444 31.823 -0.004 0.000 0.662 4231 V HN 1.351 nan 8.190 nan 0.000 0.455 4232 G N 0.326 109.078 108.800 -0.079 0.000 2.662 4232 G HA2 -0.080 3.880 3.960 0.000 0.000 0.558 4232 G HA3 -0.080 3.880 3.960 0.000 0.000 0.558 4232 G C -0.905 173.940 174.900 -0.093 0.000 1.081 4232 G CA -0.529 44.538 45.100 -0.056 0.000 1.261 4232 G HN 0.276 nan 8.290 nan 0.000 0.559 4233 L N 0.746 121.903 121.223 -0.110 0.000 2.286 4233 L HA 0.819 5.159 4.340 0.000 0.000 0.265 4233 L C 1.579 178.466 176.870 0.028 0.000 1.012 4233 L CA -0.740 54.035 54.840 -0.108 0.000 0.818 4233 L CB 1.752 43.678 42.059 -0.220 0.000 1.337 4233 L HN 0.567 nan 8.230 nan 0.000 0.438 4234 A N 0.111 122.969 122.820 0.063 0.000 2.081 4234 A HA 0.529 4.849 4.320 0.000 0.000 0.214 4234 A C 0.754 178.488 177.584 0.251 0.000 1.158 4234 A CA 0.945 53.062 52.037 0.134 0.000 0.724 4234 A CB -0.070 18.995 19.000 0.107 0.000 0.826 4234 A HN 0.869 nan 8.150 nan 0.000 0.463 4235 G N -1.979 106.992 108.800 0.286 0.000 2.488 4235 G HA2 0.494 4.454 3.960 0.000 0.000 0.301 4235 G HA3 0.494 4.454 3.960 0.000 0.000 0.301 4235 G C -2.064 173.089 174.900 0.422 0.000 1.339 4235 G CA -0.217 45.175 45.100 0.488 0.000 0.803 4235 G HN 0.790 nan 8.290 nan 0.000 0.482 4236 L N 0.006 121.561 121.223 0.553 0.000 2.482 4236 L HA 0.784 5.124 4.340 0.000 0.000 0.269 4236 L C -1.660 175.471 176.870 0.436 0.000 0.967 4236 L CA -0.794 54.280 54.840 0.391 0.000 0.851 4236 L CB 1.592 43.819 42.059 0.279 0.000 1.242 4236 L HN 0.586 nan 8.230 nan 0.000 0.404 4237 F N 6.544 126.585 119.950 0.153 0.000 2.396 4237 F HA 0.769 5.296 4.527 0.000 0.000 0.343 4237 F C -0.493 175.342 175.800 0.059 0.000 1.104 4237 F CA -0.280 57.793 58.000 0.122 0.000 1.161 4237 F CB 0.923 39.933 39.000 0.016 0.000 1.146 4237 F HN 0.573 nan 8.300 nan 0.000 0.522 4238 I N 4.043 124.528 120.570 -0.141 0.000 2.882 4238 I HA 0.327 4.497 4.170 0.000 0.000 0.298 4238 I C -1.877 174.139 176.117 -0.168 0.000 1.462 4238 I CA -0.403 60.871 61.300 -0.043 0.000 1.000 4238 I CB 2.196 40.185 38.000 -0.018 0.000 1.340 4238 I HN 0.652 nan 8.210 nan 0.000 0.462 4239 E N 4.200 124.354 120.200 -0.076 0.000 2.288 4239 E HA 0.814 5.164 4.350 0.000 0.000 0.268 4239 E C -1.340 175.253 176.600 -0.012 0.000 0.885 4239 E CA -0.920 55.448 56.400 -0.053 0.000 0.767 4239 E CB 2.367 32.051 29.700 -0.026 0.000 1.220 4239 E HN 0.677 nan 8.360 nan 0.000 0.427 4240 A N 2.011 124.875 122.820 0.073 0.000 2.530 4240 A HA 0.720 5.040 4.320 0.000 0.000 0.288 4240 A C -1.566 176.094 177.584 0.126 0.000 1.172 4240 A CA -0.488 51.575 52.037 0.042 0.000 0.733 4240 A CB 1.951 20.932 19.000 -0.031 0.000 1.320 4240 A HN 0.646 nan 8.150 nan 0.000 0.419 4241 H N 0.423 119.473 119.070 -0.033 0.000 3.129 4241 H HA 0.247 4.803 4.556 0.000 0.000 0.342 4241 H C -2.505 172.805 175.328 -0.029 0.000 1.092 4241 H CA -0.851 55.193 56.048 -0.007 0.000 1.310 4241 H CB 2.601 32.364 29.762 0.001 0.000 1.932 4241 H HN 0.387 nan 8.280 nan 0.000 0.507 4242 P HA -0.160 nan 4.420 nan 0.000 0.216 4242 P C 0.268 177.632 177.300 0.106 0.000 1.157 4242 P CA 1.295 64.357 63.100 -0.062 0.000 0.880 4242 P CB 0.690 32.305 31.700 -0.142 0.000 0.791 4243 D N -0.219 120.395 120.400 0.357 0.000 2.378 4243 D HA 0.259 4.899 4.640 0.000 0.000 0.265 4243 D C -2.291 174.120 176.300 0.186 0.000 1.229 4243 D CA -1.733 52.421 54.000 0.257 0.000 0.914 4243 D CB 1.577 42.477 40.800 0.167 0.000 1.140 4243 D HN 0.124 nan 8.370 nan 0.000 0.516 4254 A N 2.061 124.830 122.820 -0.085 0.000 2.279 4254 A HA 0.741 5.061 4.320 0.000 0.000 0.303 4254 A C -0.488 177.045 177.584 -0.085 0.000 1.108 4254 A CA -0.292 51.698 52.037 -0.078 0.000 0.830 4254 A CB 0.425 19.410 19.000 -0.025 0.000 1.106 4254 A HN 0.643 nan 8.150 nan 0.000 0.493 4255 L N 2.393 123.539 121.223 -0.129 0.000 2.331 4255 L HA 0.445 4.785 4.340 0.000 0.000 0.278 4255 L C -2.310 174.482 176.870 -0.130 0.000 1.106 4255 L CA -1.723 53.006 54.840 -0.185 0.000 0.824 4255 L CB 0.516 42.361 42.059 -0.357 0.000 1.142 4255 L HN 0.336 nan 8.230 nan 0.000 0.443 4256 P HA 0.006 nan 4.420 nan 0.000 0.267 4256 P C 1.094 178.309 177.300 -0.141 0.000 1.209 4256 P CA 0.053 63.112 63.100 -0.069 0.000 0.763 4256 P CB 0.577 32.250 31.700 -0.046 0.000 0.816 4257 L N 3.580 124.710 121.223 -0.155 0.000 2.034 4257 L HA -0.358 3.982 4.340 0.000 0.000 0.217 4257 L C 2.092 178.704 176.870 -0.431 0.000 1.077 4257 L CA 2.422 57.072 54.840 -0.317 0.000 0.769 4257 L CB -0.730 41.176 42.059 -0.255 0.000 0.890 4257 L HN 0.426 nan 8.230 nan 0.000 0.435 4258 A N -0.686 122.013 122.820 -0.201 0.000 1.940 4258 A HA -0.215 4.105 4.320 0.000 0.000 0.219 4258 A C 1.940 179.475 177.584 -0.082 0.000 1.176 4258 A CA 1.564 53.555 52.037 -0.078 0.000 0.631 4258 A CB -0.316 18.685 19.000 0.001 0.000 0.814 4258 A HN 0.324 nan 8.150 nan 0.000 0.446 4259 K N 0.025 120.361 120.400 -0.106 0.000 2.525 4259 K HA 0.151 4.471 4.320 0.000 0.000 0.192 4259 K C 1.463 178.025 176.600 -0.063 0.000 1.029 4259 K CA 0.024 56.278 56.287 -0.054 0.000 1.029 4259 K CB -0.542 31.937 32.500 -0.034 0.000 0.814 4259 K HN 0.602 nan 8.250 nan 0.000 0.503 4260 L N 0.783 121.885 121.223 -0.201 0.000 2.127 4260 L HA -0.222 4.118 4.340 0.000 0.000 0.211 4260 L C 2.242 179.101 176.870 -0.018 0.000 1.089 4260 L CA 1.586 56.290 54.840 -0.226 0.000 0.757 4260 L CB 0.017 41.761 42.059 -0.525 0.000 0.899 4260 L HN 0.290 nan 8.230 nan 0.000 0.434 4261 E N -0.412 119.796 120.200 0.013 0.000 2.033 4261 E HA -0.151 4.199 4.350 0.000 0.000 0.189 4261 E C -0.599 176.037 176.600 0.059 0.000 0.979 4261 E CA 0.837 57.264 56.400 0.045 0.000 0.802 4261 E CB -0.419 29.309 29.700 0.047 0.000 0.763 4261 E HN 0.389 nan 8.360 nan 0.000 0.449 4262 P HA -0.149 nan 4.420 nan 0.000 0.215 4262 P C 1.059 178.389 177.300 0.050 0.000 1.153 4262 P CA 0.959 64.086 63.100 0.044 0.000 0.853 4262 P CB -0.141 31.586 31.700 0.045 0.000 0.788 4263 F N 0.587 120.513 119.950 -0.039 0.000 2.025 4263 F HA -0.232 4.295 4.527 0.000 0.000 0.297 4263 F C 2.035 177.820 175.800 -0.024 0.000 1.132 4263 F CA 1.721 59.697 58.000 -0.041 0.000 1.191 4263 F CB -1.025 37.938 39.000 -0.062 0.000 0.963 4263 F HN -0.273 nan 8.300 nan 0.000 0.481 4264 L N -0.137 121.183 121.223 0.162 0.000 2.131 4264 L HA -0.240 4.100 4.340 0.000 0.000 0.210 4264 L C 2.474 179.352 176.870 0.013 0.000 1.092 4264 L CA 1.429 56.332 54.840 0.106 0.000 0.759 4264 L CB -0.766 41.403 42.059 0.183 0.000 0.903 4264 L HN 0.206 nan 8.230 nan 0.000 0.435 4265 K N -0.161 120.234 120.400 -0.008 0.000 2.002 4265 K HA -0.219 4.101 4.320 0.000 0.000 0.209 4265 K C 2.205 178.764 176.600 -0.067 0.000 1.048 4265 K CA 1.538 57.814 56.287 -0.019 0.000 0.930 4265 K CB -0.099 32.392 32.500 -0.014 0.000 0.714 4265 K HN 0.336 nan 8.250 nan 0.000 0.438 4266 Q N -0.146 119.577 119.800 -0.129 0.000 2.045 4266 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 4266 Q C 2.166 178.030 176.000 -0.226 0.000 0.991 4266 Q CA 1.667 57.365 55.803 -0.175 0.000 0.851 4266 Q CB -0.134 28.465 28.738 -0.232 0.000 0.911 4266 Q HN 0.214 nan 8.270 nan 0.000 0.418 4267 M N 0.728 120.122 119.600 -0.342 0.000 2.080 4267 M HA -0.195 4.285 4.480 0.000 0.000 0.260 4267 M C 1.976 178.128 176.300 -0.246 0.000 1.068 4267 M CA 1.686 56.740 55.300 -0.408 0.000 1.109 4267 M CB -0.449 31.837 32.600 -0.523 0.000 1.342 4267 M HN 0.023 nan 8.290 nan 0.000 0.405 4268 K N -0.714 119.684 120.400 -0.003 0.000 2.103 4268 K HA -0.048 4.272 4.320 0.000 0.000 0.204 4268 K C 1.885 178.498 176.600 0.022 0.000 1.052 4268 K CA 1.255 57.635 56.287 0.154 0.000 0.945 4268 K CB -0.082 32.525 32.500 0.179 0.000 0.722 4268 K HN 0.268 nan 8.250 nan 0.000 0.443 4269 A N 1.490 124.291 122.820 -0.033 0.000 1.883 4269 A HA -0.155 4.165 4.320 0.000 0.000 0.217 4269 A C 2.068 179.603 177.584 -0.082 0.000 1.186 4269 A CA 1.530 53.537 52.037 -0.051 0.000 0.624 4269 A CB -0.576 18.391 19.000 -0.054 0.000 0.822 4269 A HN 0.335 nan 8.150 nan 0.000 0.444 4270 I N -0.505 119.999 120.570 -0.110 0.000 2.202 4270 I HA -0.228 3.942 4.170 0.000 0.000 0.242 4270 I C 2.326 178.357 176.117 -0.144 0.000 1.091 4270 I CA 1.813 63.036 61.300 -0.128 0.000 1.368 4270 I CB -0.420 37.494 38.000 -0.143 0.000 1.058 4270 I HN 0.391 nan 8.210 nan 0.000 0.410 4271 D N 1.115 121.437 120.400 -0.129 0.000 2.104 4271 D HA -0.233 4.407 4.640 0.000 0.000 0.194 4271 D C 1.778 178.038 176.300 -0.068 0.000 0.994 4271 D CA 1.612 55.566 54.000 -0.077 0.000 0.830 4271 D CB -0.031 40.800 40.800 0.052 0.000 0.959 4271 D HN 0.201 nan 8.370 nan 0.000 0.452 4272 D N -0.270 120.102 120.400 -0.047 0.000 2.117 4272 D HA -0.146 4.494 4.640 0.000 0.000 0.197 4272 D C 2.153 178.351 176.300 -0.170 0.000 0.987 4272 D CA 0.537 54.495 54.000 -0.070 0.000 0.829 4272 D CB -0.421 40.354 40.800 -0.042 0.000 0.961 4272 D HN 0.259 nan 8.370 nan 0.000 0.460 4273 L N 0.688 121.776 121.223 -0.225 0.000 2.017 4273 L HA -0.138 4.202 4.340 0.000 0.000 0.208 4273 L C 2.204 178.571 176.870 -0.838 0.000 1.073 4273 L CA 1.396 55.993 54.840 -0.405 0.000 0.745 4273 L CB -0.404 41.479 42.059 -0.293 0.000 0.894 4273 L HN -0.141 nan 8.230 nan 0.000 0.432 4274 V N -0.342 119.206 119.914 -0.610 0.000 2.453 4274 V HA -0.159 3.961 4.120 0.000 0.000 0.247 4274 V C 2.576 178.461 176.094 -0.349 0.000 1.048 4274 V CA 1.358 63.294 62.300 -0.606 0.000 1.049 4274 V CB -0.730 30.977 31.823 -0.193 0.000 0.672 4274 V HN 0.379 nan 8.190 nan 0.000 0.457 4275 K N 0.703 120.975 120.400 -0.213 0.000 2.283 4275 K HA -0.049 4.271 4.320 0.000 0.000 0.202 4275 K C 2.070 178.611 176.600 -0.098 0.000 1.048 4275 K CA 1.275 57.503 56.287 -0.098 0.000 0.948 4275 K CB -0.671 31.801 32.500 -0.047 0.000 0.742 4275 K HN 0.551 nan 8.250 nan 0.000 0.458 4276 G N 0.568 109.252 108.800 -0.193 0.000 2.453 4276 G HA2 -0.078 3.882 3.960 0.000 0.000 0.215 4276 G HA3 -0.078 3.882 3.960 0.000 0.000 0.215 4276 G C 0.396 175.293 174.900 -0.006 0.000 1.147 4276 G CA -0.238 44.794 45.100 -0.115 0.000 0.802 4276 G HN 0.029 nan 8.290 nan 0.000 0.535 4277 F N 2.328 122.280 119.950 0.004 0.000 2.628 4277 F HA 0.138 4.665 4.527 0.000 0.000 0.362 4277 F C 1.307 177.109 175.800 0.003 0.000 1.148 4277 F CA -1.134 56.868 58.000 0.002 0.000 1.352 4277 F CB 0.302 39.302 39.000 -0.000 0.000 1.081 4277 F HN 0.312 nan 8.300 nan 0.000 0.605 4278 E N 1.393 121.718 120.200 0.208 0.000 2.314 4278 E HA 0.216 4.566 4.350 0.000 0.000 0.262 4278 E C -0.620 176.035 176.600 0.091 0.000 1.093 4278 E CA -0.849 55.617 56.400 0.110 0.000 0.908 4278 E CB 0.599 30.340 29.700 0.069 0.000 1.091 4278 E HN 0.522 nan 8.360 nan 0.000 0.425 4279 E N 0.328 120.565 120.200 0.062 0.000 2.568 4279 E HA -0.043 4.307 4.350 0.000 0.000 0.262 4279 E C -0.740 175.876 176.600 0.026 0.000 0.961 4279 E CA 0.273 56.700 56.400 0.046 0.000 0.945 4279 E CB 0.380 30.099 29.700 0.032 0.000 0.924 4279 E HN 0.209 nan 8.360 nan 0.000 0.467 4280 L N 4.246 125.481 121.223 0.019 0.000 2.415 4280 L HA 0.234 4.574 4.340 0.000 0.000 0.268 4280 L C -1.167 175.702 176.870 -0.002 0.000 0.984 4280 L CA -0.486 54.351 54.840 -0.005 0.000 0.853 4280 L CB 1.523 43.563 42.059 -0.033 0.000 1.215 4280 L HN 0.272 nan 8.230 nan 0.000 0.419 4281 D N 2.504 122.902 120.400 -0.003 0.000 2.441 4281 D HA 0.204 4.844 4.640 0.000 0.000 0.221 4281 D C 0.928 177.223 176.300 -0.007 0.000 1.156 4281 D CA 0.176 54.175 54.000 -0.001 0.000 0.896 4281 D CB 1.107 41.908 40.800 0.001 0.000 1.028 4281 D HN 0.670 nan 8.370 nan 0.000 0.509 4282 T N -0.744 113.806 114.554 -0.007 0.000 3.144 4282 T HA -0.026 4.324 4.350 0.000 0.000 0.249 4282 T C 1.629 176.324 174.700 -0.008 0.000 1.089 4282 T CA 0.356 62.450 62.100 -0.011 0.000 0.989 4282 T CB -0.069 68.791 68.868 -0.014 0.000 0.992 4282 T HN 0.196 nan 8.240 nan 0.000 0.540 4283 S N 1.091 116.788 115.700 -0.004 0.000 2.436 4283 S HA 0.107 4.577 4.470 0.000 0.000 0.228 4283 S C 0.870 175.468 174.600 -0.004 0.000 1.014 4283 S CA -0.158 58.040 58.200 -0.003 0.000 0.950 4283 S CB -0.267 62.933 63.200 -0.001 0.000 0.784 4283 S HN 0.793 nan 8.310 nan 0.000 0.504 4284 K N 0.000 120.397 120.400 -0.004 0.000 2.780 4284 K HA 0.000 4.320 4.320 0.000 0.000 0.191 4284 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 4284 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 4284 K HN 0.000 nan 8.250 nan 0.000 0.543