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 1ha5_1_D DATA FIRST_RESID 4003 DATA SEQUENCE DPDPSQLHRS SLVKNLQNIY FLYEGDPVTH ENVKSVDQLL SHDLIYNVSG DATA SEQUENCE PNYDKLKTEL KNQEMATLFK DKNVDIYGVE YYHLCYLCEN AERSACIYGG DATA SEQUENCE VTNHAGNHLE IPKKIVVKVS IDGIQSLSFD IETNKKMVTA QELDYKVRKY DATA SEQUENCE LTDNKQLYTN GPSKYETGYI KFIPKNKESF WFDFFPEPEF TQSKYLMIYK DATA SEQUENCE DNETLDSNTS QIEVYLTT 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 4003 D HA 0.000 nan 4.640 nan 0.000 0.175 4003 D C 0.000 175.968 176.300 -0.554 0.000 2.045 4003 D CA 0.000 53.798 54.000 -0.337 0.000 0.868 4003 D CB 0.000 40.613 40.800 -0.312 0.000 0.688 4004 P HA 0.516 nan 4.420 nan 0.000 0.293 4004 P C -1.134 175.809 177.300 -0.594 0.000 1.291 4004 P CA -0.252 62.205 63.100 -1.071 0.000 0.867 4004 P CB 0.640 31.017 31.700 -2.205 0.000 1.074 4005 D N 2.217 122.394 120.400 -0.371 0.000 2.255 4005 D HA 0.246 4.886 4.640 0.000 0.000 0.249 4005 D C -1.832 174.345 176.300 -0.205 0.000 1.078 4005 D CA -1.689 52.174 54.000 -0.227 0.000 0.896 4005 D CB 0.210 40.929 40.800 -0.136 0.000 1.194 4005 D HN 0.233 nan 8.370 nan 0.000 0.429 4006 P HA -0.114 nan 4.420 nan 0.000 0.222 4006 P C 1.266 178.527 177.300 -0.064 0.000 1.142 4006 P CA 1.751 64.796 63.100 -0.092 0.000 0.788 4006 P CB 0.234 31.897 31.700 -0.062 0.000 0.767 4007 S N -2.796 112.862 115.700 -0.070 0.000 2.597 4007 S HA 0.138 4.609 4.470 0.000 0.000 0.224 4007 S C 1.398 175.964 174.600 -0.056 0.000 0.955 4007 S CA -0.132 58.040 58.200 -0.047 0.000 0.933 4007 S CB -0.404 62.774 63.200 -0.037 0.000 0.788 4007 S HN 0.220 nan 8.310 nan 0.000 0.488 4008 Q N 0.520 120.273 119.800 -0.079 0.000 2.462 4008 Q HA 0.369 4.709 4.340 0.000 0.000 0.224 4008 Q C 0.010 175.963 176.000 -0.079 0.000 0.911 4008 Q CA -0.003 55.764 55.803 -0.060 0.000 0.925 4008 Q CB 0.043 28.773 28.738 -0.015 0.000 1.063 4008 Q HN 0.484 nan 8.270 nan 0.000 0.572 4009 L N 3.263 124.467 121.223 -0.031 0.000 2.584 4009 L HA 0.036 4.377 4.340 0.000 0.000 0.272 4009 L C -0.250 176.688 176.870 0.113 0.000 1.195 4009 L CA -0.107 54.800 54.840 0.111 0.000 0.920 4009 L CB -0.277 41.865 42.059 0.138 0.000 1.173 4009 L HN 0.236 nan 8.230 nan 0.000 0.489 4010 H N 2.733 121.966 119.070 0.271 0.000 2.790 4010 H HA 0.243 4.799 4.556 0.000 0.000 0.358 4010 H C -0.095 175.385 175.328 0.253 0.000 1.103 4010 H CA -0.102 56.089 56.048 0.238 0.000 1.426 4010 H CB 0.467 30.382 29.762 0.255 0.000 1.424 4010 H HN 0.401 nan 8.280 nan 0.000 0.599 4011 R N 1.412 122.066 120.500 0.256 0.000 2.215 4011 R HA 0.104 4.444 4.340 0.000 0.000 0.336 4011 R C 0.891 177.172 176.300 -0.032 0.000 0.996 4011 R CA -0.068 56.108 56.100 0.126 0.000 0.847 4011 R CB 1.171 31.518 30.300 0.079 0.000 1.127 4011 R HN 0.870 nan 8.270 nan 0.000 0.465 4012 S N 1.273 116.757 115.700 -0.359 0.000 2.428 4012 S HA -0.260 4.210 4.470 0.000 0.000 0.240 4012 S C 1.788 176.222 174.600 -0.275 0.000 1.036 4012 S CA 1.889 59.682 58.200 -0.679 0.000 1.009 4012 S CB -0.258 62.056 63.200 -1.478 0.000 0.803 4012 S HN 0.687 nan 8.310 nan 0.000 0.486 4013 S N 1.028 116.634 115.700 -0.156 0.000 2.515 4013 S HA 0.176 4.646 4.470 0.000 0.000 0.231 4013 S C 1.420 176.006 174.600 -0.022 0.000 0.987 4013 S CA 0.525 58.682 58.200 -0.072 0.000 0.936 4013 S CB -0.484 62.690 63.200 -0.044 0.000 0.766 4013 S HN 0.461 nan 8.310 nan 0.000 0.528 4014 L N 1.211 122.434 121.223 0.000 0.000 2.585 4014 L HA 0.343 4.683 4.340 0.000 0.000 0.226 4014 L C 0.196 177.103 176.870 0.062 0.000 1.113 4014 L CA 0.121 54.986 54.840 0.041 0.000 0.876 4014 L CB 0.186 42.288 42.059 0.072 0.000 1.072 4014 L HN 0.121 nan 8.230 nan 0.000 0.468 4015 V N 1.495 121.437 119.914 0.048 0.000 2.488 4015 V HA 0.147 4.267 4.120 0.000 0.000 0.277 4015 V C 0.302 176.467 176.094 0.119 0.000 1.046 4015 V CA -0.634 61.730 62.300 0.106 0.000 0.986 4015 V CB 0.702 32.565 31.823 0.066 0.000 0.989 4015 V HN 0.089 nan 8.190 nan 0.000 0.475 4016 K N 3.790 124.284 120.400 0.155 0.000 2.118 4016 K HA 0.336 4.656 4.320 0.000 0.000 0.267 4016 K C 0.463 177.138 176.600 0.125 0.000 0.991 4016 K CA -0.645 55.701 56.287 0.097 0.000 0.916 4016 K CB 0.439 32.967 32.500 0.047 0.000 1.041 4016 K HN 0.666 nan 8.250 nan 0.000 0.455 4017 N N 1.435 120.182 118.700 0.078 0.000 2.707 4017 N HA -0.202 4.538 4.740 0.000 0.000 0.253 4017 N C 0.630 176.274 175.510 0.222 0.000 0.998 4017 N CA 0.256 53.355 53.050 0.083 0.000 0.751 4017 N CB -0.716 37.751 38.487 -0.033 0.000 0.920 4017 N HN 0.482 nan 8.380 nan 0.000 0.539 4018 L N 0.511 121.878 121.223 0.239 0.000 2.450 4018 L HA -0.156 4.184 4.340 0.000 0.000 0.224 4018 L C 1.957 178.962 176.870 0.224 0.000 1.149 4018 L CA 1.690 56.690 54.840 0.266 0.000 0.816 4018 L CB -0.164 41.973 42.059 0.130 0.000 0.932 4018 L HN 0.211 nan 8.230 nan 0.000 0.449 4019 Q N -0.194 119.720 119.800 0.190 0.000 2.030 4019 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 4019 Q C 1.882 178.046 176.000 0.273 0.000 0.986 4019 Q CA 1.930 57.825 55.803 0.153 0.000 0.843 4019 Q CB -0.722 28.161 28.738 0.243 0.000 0.904 4019 Q HN 0.443 nan 8.270 nan 0.000 0.420 4020 N N -0.000 118.941 118.700 0.402 0.000 2.251 4020 N HA -0.194 4.546 4.740 0.000 0.000 0.196 4020 N C 1.217 176.943 175.510 0.360 0.000 0.993 4020 N CA 1.232 54.546 53.050 0.439 0.000 0.896 4020 N CB -0.198 38.469 38.487 0.299 0.000 0.994 4020 N HN 0.264 nan 8.380 nan 0.000 0.452 4021 I N -0.847 119.847 120.570 0.206 0.000 2.429 4021 I HA -0.149 4.021 4.170 0.000 0.000 0.247 4021 I C 2.031 178.063 176.117 -0.142 0.000 1.099 4021 I CA 0.477 61.726 61.300 -0.084 0.000 1.422 4021 I CB -1.251 36.503 38.000 -0.409 0.000 1.112 4021 I HN 0.098 nan 8.210 nan 0.000 0.430 4022 Y N 2.039 122.171 120.300 -0.280 0.000 2.139 4022 Y HA -0.306 4.245 4.550 0.000 0.000 0.282 4022 Y C 2.303 178.099 175.900 -0.173 0.000 1.179 4022 Y CA 1.795 59.734 58.100 -0.268 0.000 1.161 4022 Y CB -0.958 37.307 38.460 -0.326 0.000 0.970 4022 Y HN 0.053 nan 8.280 nan 0.000 0.511 4023 F N -0.554 119.331 119.950 -0.109 0.000 2.365 4023 F HA -0.143 4.384 4.527 0.000 0.000 0.300 4023 F C 2.126 177.858 175.800 -0.113 0.000 1.090 4023 F CA 0.617 58.517 58.000 -0.168 0.000 1.408 4023 F CB -0.252 38.761 39.000 0.022 0.000 1.060 4023 F HN 0.084 nan 8.300 nan 0.000 0.534 4024 L N -1.448 119.811 121.223 0.060 0.000 2.023 4024 L HA -0.203 4.137 4.340 0.000 0.000 0.205 4024 L C 1.845 178.599 176.870 -0.193 0.000 1.073 4024 L CA 1.511 56.307 54.840 -0.074 0.000 0.745 4024 L CB -0.680 41.301 42.059 -0.130 0.000 0.900 4024 L HN 0.135 nan 8.230 nan 0.000 0.435 4025 Y N -1.287 119.033 120.300 0.032 0.000 2.523 4025 Y HA -0.018 4.532 4.550 0.000 0.000 0.279 4025 Y C 2.521 178.493 175.900 0.120 0.000 1.139 4025 Y CA 0.155 58.365 58.100 0.184 0.000 1.296 4025 Y CB 0.073 38.641 38.460 0.180 0.000 1.045 4025 Y HN 0.095 nan 8.280 nan 0.000 0.538 4026 E N 0.623 120.824 120.200 0.002 0.000 2.060 4026 E HA 0.031 4.381 4.350 0.000 0.000 0.189 4026 E C 1.352 177.968 176.600 0.026 0.000 0.974 4026 E CA 0.521 56.857 56.400 -0.108 0.000 0.808 4026 E CB -0.459 28.883 29.700 -0.597 0.000 0.768 4026 E HN 0.325 nan 8.360 nan 0.000 0.453 4027 G N 1.476 110.293 108.800 0.029 0.000 2.664 4027 G HA2 -0.001 3.959 3.960 0.000 0.000 0.242 4027 G HA3 -0.001 3.959 3.960 0.000 0.000 0.242 4027 G C -0.091 174.856 174.900 0.078 0.000 1.225 4027 G CA -0.422 44.714 45.100 0.061 0.000 0.849 4027 G HN 0.047 nan 8.290 nan 0.000 0.581 4028 D N 0.822 121.246 120.400 0.041 0.000 2.368 4028 D HA 0.196 4.836 4.640 0.000 0.000 0.240 4028 D C -1.436 174.736 176.300 -0.213 0.000 1.169 4028 D CA -0.191 53.808 54.000 -0.001 0.000 0.906 4028 D CB 1.066 41.857 40.800 -0.015 0.000 1.187 4028 D HN 0.181 nan 8.370 nan 0.000 0.435 4029 P HA 0.195 nan 4.420 nan 0.000 0.297 4029 P C -0.628 176.353 177.300 -0.530 0.000 1.307 4029 P CA -0.555 62.081 63.100 -0.773 0.000 0.773 4029 P CB 0.888 31.787 31.700 -1.336 0.000 1.265 4030 V N 0.691 120.277 119.914 -0.546 0.000 2.370 4030 V HA 0.369 4.489 4.120 0.000 0.000 0.279 4030 V C 0.372 176.224 176.094 -0.403 0.000 1.029 4030 V CA 0.030 62.129 62.300 -0.334 0.000 0.870 4030 V CB 0.843 32.496 31.823 -0.282 0.000 0.984 4030 V HN 0.818 nan 8.190 nan 0.000 0.451 4031 T N 1.678 116.005 114.554 -0.379 0.000 2.848 4031 T HA 0.755 5.105 4.350 0.000 0.000 0.285 4031 T C -0.966 173.409 174.700 -0.543 0.000 0.995 4031 T CA -0.745 61.131 62.100 -0.372 0.000 0.970 4031 T CB 1.356 70.028 68.868 -0.326 0.000 0.976 4031 T HN 0.681 nan 8.240 nan 0.000 0.441 4032 H N 1.040 120.033 119.070 -0.128 0.000 3.083 4032 H HA 0.376 4.932 4.556 0.000 0.000 0.339 4032 H C 0.309 175.554 175.328 -0.137 0.000 1.020 4032 H CA -0.765 55.204 56.048 -0.133 0.000 1.360 4032 H CB 1.679 31.335 29.762 -0.176 0.000 1.811 4032 H HN 0.523 nan 8.280 nan 0.000 0.493 4033 E N 1.866 122.032 120.200 -0.057 0.000 2.007 4033 E HA -0.100 4.250 4.350 0.000 0.000 0.204 4033 E C 0.296 176.697 176.600 -0.330 0.000 0.933 4033 E CA 0.353 56.645 56.400 -0.180 0.000 0.924 4033 E CB -0.039 29.537 29.700 -0.205 0.000 0.868 4033 E HN 0.555 nan 8.360 nan 0.000 0.535 4034 N N 1.232 119.700 118.700 -0.387 0.000 3.124 4034 N HA 0.116 4.856 4.740 0.000 0.000 0.284 4034 N C -0.686 174.816 175.510 -0.014 0.000 1.209 4034 N CA -0.327 52.577 53.050 -0.244 0.000 1.149 4034 N CB 0.045 38.470 38.487 -0.103 0.000 1.434 4034 N HN -0.041 nan 8.380 nan 0.000 0.529 4035 V N -0.555 119.373 119.914 0.023 0.000 2.815 4035 V HA 0.624 4.744 4.120 0.000 0.000 0.314 4035 V C -0.458 175.798 176.094 0.269 0.000 1.064 4035 V CA -1.029 61.340 62.300 0.116 0.000 0.952 4035 V CB 1.857 33.714 31.823 0.056 0.000 1.020 4035 V HN 0.175 nan 8.190 nan 0.000 0.439 4036 K N 2.230 122.794 120.400 0.274 0.000 2.292 4036 K HA 0.578 4.898 4.320 0.000 0.000 0.257 4036 K C 0.054 176.580 176.600 -0.123 0.000 0.940 4036 K CA 0.063 56.451 56.287 0.169 0.000 0.811 4036 K CB 1.780 34.321 32.500 0.068 0.000 1.120 4036 K HN 1.257 nan 8.250 nan 0.000 0.428 4037 S N 3.290 118.702 115.700 -0.481 0.000 2.555 4037 S HA -0.027 4.443 4.470 0.000 0.000 0.293 4037 S C 0.780 175.108 174.600 -0.454 0.000 1.248 4037 S CA -0.247 57.356 58.200 -0.995 0.000 1.096 4037 S CB 0.698 63.529 63.200 -0.616 0.000 0.881 4037 S HN 0.562 nan 8.310 nan 0.000 0.498 4038 V N 2.618 122.290 119.914 -0.403 0.000 3.354 4038 V HA 0.243 4.363 4.120 0.000 0.000 0.258 4038 V C 0.329 176.329 176.094 -0.157 0.000 1.159 4038 V CA 1.536 63.718 62.300 -0.197 0.000 1.125 4038 V CB -0.474 31.273 31.823 -0.126 0.000 0.774 4038 V HN 1.051 nan 8.190 nan 0.000 0.464 4039 D N -1.393 118.893 120.400 -0.190 0.000 2.838 4039 D HA 0.412 5.052 4.640 0.000 0.000 0.334 4039 D C -1.177 175.042 176.300 -0.134 0.000 1.315 4039 D CA -0.453 53.469 54.000 -0.130 0.000 0.917 4039 D CB 1.567 42.309 40.800 -0.096 0.000 1.435 4039 D HN 0.137 nan 8.370 nan 0.000 0.517 4040 Q N 0.468 120.212 119.800 -0.093 0.000 2.327 4040 Q HA 0.394 4.734 4.340 0.000 0.000 0.265 4040 Q C -1.297 174.666 176.000 -0.060 0.000 0.993 4040 Q CA -0.543 55.212 55.803 -0.081 0.000 0.885 4040 Q CB 1.800 30.501 28.738 -0.062 0.000 1.379 4040 Q HN 0.458 nan 8.270 nan 0.000 0.408 4041 L N 3.767 124.951 121.223 -0.066 0.000 2.276 4041 L HA 0.466 4.806 4.340 0.000 0.000 0.194 4041 L C -0.582 176.277 176.870 -0.018 0.000 1.099 4041 L CA 1.036 55.849 54.840 -0.046 0.000 0.800 4041 L CB 0.515 42.539 42.059 -0.058 0.000 0.994 4041 L HN 0.624 nan 8.230 nan 0.000 0.475 4042 L N -0.867 120.344 121.223 -0.020 0.000 2.330 4042 L HA 0.320 4.660 4.340 0.000 0.000 0.271 4042 L C 1.449 178.370 176.870 0.084 0.000 1.013 4042 L CA -0.539 54.340 54.840 0.065 0.000 0.816 4042 L CB 1.791 43.947 42.059 0.162 0.000 1.287 4042 L HN -0.090 nan 8.230 nan 0.000 0.435 4043 S N -0.372 115.410 115.700 0.137 0.000 2.488 4043 S HA -0.167 4.303 4.470 0.000 0.000 0.246 4043 S C 1.123 175.823 174.600 0.165 0.000 0.992 4043 S CA 1.188 59.458 58.200 0.117 0.000 0.963 4043 S CB -0.559 62.696 63.200 0.091 0.000 0.754 4043 S HN 0.712 nan 8.310 nan 0.000 0.519 4044 H N 0.488 119.571 119.070 0.022 0.000 2.528 4044 H HA 0.439 4.995 4.556 0.000 0.000 0.282 4044 H C -0.816 174.536 175.328 0.040 0.000 1.097 4044 H CA -0.424 55.647 56.048 0.038 0.000 1.121 4044 H CB -0.524 29.264 29.762 0.044 0.000 1.590 4044 H HN 0.455 nan 8.280 nan 0.000 0.553 4045 D N 0.177 120.450 120.400 -0.213 0.000 2.645 4045 D HA 0.508 5.148 4.640 0.000 0.000 0.228 4045 D C -0.962 175.274 176.300 -0.107 0.000 1.148 4045 D CA -0.770 53.099 54.000 -0.219 0.000 0.860 4045 D CB 1.944 42.533 40.800 -0.351 0.000 1.548 4045 D HN 0.096 nan 8.370 nan 0.000 0.460 4046 L N 0.898 122.078 121.223 -0.072 0.000 2.365 4046 L HA 0.591 4.931 4.340 0.000 0.000 0.273 4046 L C -0.614 176.204 176.870 -0.086 0.000 1.000 4046 L CA -1.020 53.768 54.840 -0.087 0.000 0.819 4046 L CB 1.748 43.785 42.059 -0.037 0.000 1.284 4046 L HN 0.410 nan 8.230 nan 0.000 0.418 4047 I N 1.668 122.125 120.570 -0.190 0.000 2.562 4047 I HA 0.457 4.627 4.170 0.000 0.000 0.301 4047 I C -1.173 174.791 176.117 -0.255 0.000 1.003 4047 I CA -0.718 60.513 61.300 -0.116 0.000 1.127 4047 I CB 1.793 39.730 38.000 -0.105 0.000 1.304 4047 I HN 0.359 nan 8.210 nan 0.000 0.446 4048 Y N 1.877 122.107 120.300 -0.116 0.000 2.576 4048 Y HA 0.331 4.882 4.550 0.000 0.000 0.346 4048 Y C -0.041 175.790 175.900 -0.114 0.000 1.018 4048 Y CA -1.089 56.939 58.100 -0.119 0.000 1.050 4048 Y CB 1.386 39.745 38.460 -0.168 0.000 1.280 4048 Y HN 0.409 nan 8.280 nan 0.000 0.474 4049 N N 1.534 120.265 118.700 0.051 0.000 3.229 4049 N HA 0.372 5.112 4.740 0.000 0.000 0.275 4049 N C -1.444 174.043 175.510 -0.038 0.000 1.225 4049 N CA -0.269 52.779 53.050 -0.004 0.000 1.119 4049 N CB 0.515 38.992 38.487 -0.015 0.000 1.392 4049 N HN 0.326 nan 8.380 nan 0.000 0.520 4050 V N -1.431 118.421 119.914 -0.102 0.000 2.555 4050 V HA 0.610 4.730 4.120 0.000 0.000 0.302 4050 V C 0.169 176.140 176.094 -0.205 0.000 1.038 4050 V CA -0.692 61.448 62.300 -0.268 0.000 0.887 4050 V CB 1.807 33.046 31.823 -0.973 0.000 0.991 4050 V HN 0.076 nan 8.190 nan 0.000 0.434 4051 S N 2.025 117.655 115.700 -0.117 0.000 2.638 4051 S HA 1.006 5.476 4.470 0.000 0.000 0.298 4051 S C 0.293 174.622 174.600 -0.452 0.000 1.111 4051 S CA 0.101 58.094 58.200 -0.345 0.000 1.027 4051 S CB 1.635 64.718 63.200 -0.195 0.000 1.064 4051 S HN 1.644 nan 8.310 nan 0.000 0.525 4052 G N 0.766 109.088 108.800 -0.798 0.000 2.430 4052 G HA2 0.508 4.469 3.960 0.000 0.000 0.300 4052 G HA3 0.508 4.469 3.960 0.000 0.000 0.300 4052 G C -3.574 171.165 174.900 -0.269 0.000 1.330 4052 G CA -0.865 43.952 45.100 -0.472 0.000 0.813 4052 G HN 0.419 nan 8.290 nan 0.000 0.487 4053 P HA 0.253 nan 4.420 nan 0.000 0.270 4053 P C -0.121 177.283 177.300 0.173 0.000 1.242 4053 P CA 0.171 63.303 63.100 0.053 0.000 0.768 4053 P CB 0.350 32.083 31.700 0.054 0.000 0.820 4054 N N 0.700 119.452 118.700 0.087 0.000 3.002 4054 N HA -0.182 4.558 4.740 0.000 0.000 0.229 4054 N C -0.484 175.192 175.510 0.276 0.000 0.927 4054 N CA 0.986 54.091 53.050 0.092 0.000 0.980 4054 N CB -1.992 36.454 38.487 -0.069 0.000 1.077 4054 N HN 0.651 nan 8.380 nan 0.000 0.572 4055 Y N -2.246 118.096 120.300 0.069 0.000 2.521 4055 Y HA 0.632 5.182 4.550 0.000 0.000 0.332 4055 Y C -0.473 175.439 175.900 0.019 0.000 1.121 4055 Y CA -0.998 57.142 58.100 0.067 0.000 1.037 4055 Y CB 0.981 39.503 38.460 0.103 0.000 1.330 4055 Y HN -0.295 nan 8.280 nan 0.000 0.452 4056 D N 1.563 121.981 120.400 0.031 0.000 2.455 4056 D HA 0.113 4.753 4.640 0.000 0.000 0.228 4056 D C -0.451 175.851 176.300 0.004 0.000 1.070 4056 D CA 0.485 54.446 54.000 -0.064 0.000 0.881 4056 D CB 0.812 41.592 40.800 -0.033 0.000 1.087 4056 D HN 0.555 nan 8.370 nan 0.000 0.498 4057 K N 0.712 121.175 120.400 0.104 0.000 2.259 4057 K HA 0.607 4.927 4.320 0.000 0.000 0.249 4057 K C -1.068 175.610 176.600 0.130 0.000 0.942 4057 K CA -0.896 55.438 56.287 0.079 0.000 0.816 4057 K CB 2.842 35.356 32.500 0.022 0.000 1.155 4057 K HN -0.159 nan 8.250 nan 0.000 0.428 4058 L N 1.554 122.809 121.223 0.053 0.000 2.436 4058 L HA 0.431 4.771 4.340 0.000 0.000 0.268 4058 L C -1.285 175.548 176.870 -0.061 0.000 0.974 4058 L CA -0.317 54.489 54.840 -0.056 0.000 0.826 4058 L CB 1.779 43.792 42.059 -0.077 0.000 1.291 4058 L HN 0.638 nan 8.230 nan 0.000 0.406 4059 K N 2.157 122.459 120.400 -0.163 0.000 2.259 4059 K HA 0.722 5.042 4.320 0.000 0.000 0.249 4059 K C -1.412 175.061 176.600 -0.212 0.000 0.942 4059 K CA -0.480 55.718 56.287 -0.148 0.000 0.816 4059 K CB 1.952 34.344 32.500 -0.179 0.000 1.155 4059 K HN 0.633 nan 8.250 nan 0.000 0.428 4060 T N 2.274 116.734 114.554 -0.156 0.000 2.949 4060 T HA 0.224 4.575 4.350 0.000 0.000 0.300 4060 T C -1.260 173.333 174.700 -0.178 0.000 0.988 4060 T CA -0.583 61.405 62.100 -0.186 0.000 0.993 4060 T CB 0.875 69.669 68.868 -0.124 0.000 0.984 4060 T HN 0.654 nan 8.240 nan 0.000 0.442 4061 E N 3.894 123.947 120.200 -0.246 0.000 2.338 4061 E HA 0.458 4.808 4.350 0.000 0.000 0.272 4061 E C -0.310 176.302 176.600 0.020 0.000 1.029 4061 E CA -0.215 56.073 56.400 -0.186 0.000 0.872 4061 E CB 0.942 30.555 29.700 -0.146 0.000 1.015 4061 E HN 0.540 nan 8.360 nan 0.000 0.417 4062 L N 2.418 123.689 121.223 0.080 0.000 2.260 4062 L HA 0.312 4.652 4.340 0.000 0.000 0.265 4062 L C 1.549 178.550 176.870 0.218 0.000 1.015 4062 L CA -0.800 54.135 54.840 0.158 0.000 0.826 4062 L CB 0.798 42.951 42.059 0.157 0.000 1.373 4062 L HN 0.505 nan 8.230 nan 0.000 0.450 4063 K N 0.460 120.963 120.400 0.171 0.000 2.001 4063 K HA -0.187 4.133 4.320 0.000 0.000 0.223 4063 K C 0.097 176.779 176.600 0.137 0.000 1.055 4063 K CA 2.240 58.605 56.287 0.130 0.000 0.965 4063 K CB 0.002 32.557 32.500 0.092 0.000 0.730 4063 K HN 0.813 nan 8.250 nan 0.000 0.449 4064 N N -3.093 115.689 118.700 0.137 0.000 3.243 4064 N HA -0.010 4.731 4.740 0.000 0.000 0.280 4064 N C 0.287 175.885 175.510 0.146 0.000 1.545 4064 N CA -0.605 52.518 53.050 0.122 0.000 0.854 4064 N CB 0.694 39.210 38.487 0.048 0.000 1.612 4064 N HN 0.075 nan 8.380 nan 0.000 0.577 4065 Q N 0.225 120.097 119.800 0.120 0.000 2.135 4065 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 4065 Q C 0.702 176.742 176.000 0.067 0.000 0.981 4065 Q CA 1.924 57.789 55.803 0.103 0.000 0.856 4065 Q CB -0.382 28.399 28.738 0.072 0.000 0.902 4065 Q HN 0.578 nan 8.270 nan 0.000 0.425 4066 E N 1.067 121.294 120.200 0.046 0.000 2.077 4066 E HA -0.154 4.196 4.350 0.000 0.000 0.193 4066 E C 1.876 178.486 176.600 0.017 0.000 0.989 4066 E CA 1.666 58.078 56.400 0.021 0.000 0.800 4066 E CB -0.219 29.486 29.700 0.009 0.000 0.746 4066 E HN 0.434 nan 8.360 nan 0.000 0.452 4067 M N -0.198 119.431 119.600 0.048 0.000 2.394 4067 M HA 0.027 4.507 4.480 0.000 0.000 0.264 4067 M C 1.850 178.239 176.300 0.148 0.000 1.073 4067 M CA 1.132 56.471 55.300 0.065 0.000 1.111 4067 M CB 0.147 32.821 32.600 0.124 0.000 1.401 4067 M HN 0.196 nan 8.290 nan 0.000 0.448 4068 A N -0.363 122.542 122.820 0.142 0.000 2.016 4068 A HA -0.089 4.231 4.320 0.000 0.000 0.217 4068 A C 2.052 179.706 177.584 0.118 0.000 1.162 4068 A CA 1.697 53.830 52.037 0.159 0.000 0.662 4068 A CB -0.930 18.136 19.000 0.110 0.000 0.812 4068 A HN 0.634 nan 8.150 nan 0.000 0.450 4069 T N -2.821 111.768 114.554 0.059 0.000 3.067 4069 T HA 0.069 4.419 4.350 0.000 0.000 0.257 4069 T C 1.564 176.257 174.700 -0.011 0.000 1.105 4069 T CA 0.916 63.031 62.100 0.024 0.000 1.104 4069 T CB -0.211 68.661 68.868 0.007 0.000 0.925 4069 T HN 0.177 nan 8.240 nan 0.000 0.498 4070 L N -0.411 120.770 121.223 -0.070 0.000 2.291 4070 L HA 0.386 4.726 4.340 0.000 0.000 0.214 4070 L C 1.262 177.940 176.870 -0.319 0.000 1.120 4070 L CA 1.430 56.125 54.840 -0.242 0.000 0.799 4070 L CB -0.503 41.309 42.059 -0.412 0.000 0.925 4070 L HN 0.323 nan 8.230 nan 0.000 0.446 4071 F N -1.938 118.032 119.950 0.034 0.000 2.746 4071 F HA 0.162 4.689 4.527 0.000 0.000 0.313 4071 F C 2.076 177.894 175.800 0.030 0.000 1.095 4071 F CA -0.037 57.994 58.000 0.052 0.000 1.224 4071 F CB 0.062 39.111 39.000 0.083 0.000 1.060 4071 F HN -0.094 nan 8.300 nan 0.000 0.584 4072 K N 1.136 121.631 120.400 0.158 0.000 2.066 4072 K HA -0.232 4.088 4.320 0.000 0.000 0.221 4072 K C 0.181 176.797 176.600 0.025 0.000 1.056 4072 K CA 2.284 58.601 56.287 0.050 0.000 0.950 4072 K CB -0.274 32.237 32.500 0.018 0.000 0.726 4072 K HN 0.071 nan 8.250 nan 0.000 0.456 4073 D N 0.513 120.939 120.400 0.044 0.000 3.035 4073 D HA 0.148 4.788 4.640 0.000 0.000 0.290 4073 D C -0.662 175.683 176.300 0.075 0.000 1.360 4073 D CA 0.016 54.039 54.000 0.038 0.000 0.862 4073 D CB 0.625 41.435 40.800 0.018 0.000 1.078 4073 D HN 0.179 nan 8.370 nan 0.000 0.487 4074 K N 0.567 121.046 120.400 0.132 0.000 2.375 4074 K HA 0.320 4.640 4.320 0.000 0.000 0.249 4074 K C -0.409 176.317 176.600 0.209 0.000 0.942 4074 K CA -0.803 55.589 56.287 0.174 0.000 0.806 4074 K CB 2.089 34.732 32.500 0.238 0.000 1.227 4074 K HN -0.157 nan 8.250 nan 0.000 0.430 4075 N N 2.584 121.403 118.700 0.198 0.000 2.482 4075 N HA 0.103 4.843 4.740 0.000 0.000 0.242 4075 N C -0.327 175.334 175.510 0.251 0.000 1.100 4075 N CA -0.052 53.128 53.050 0.217 0.000 0.946 4075 N CB 0.858 39.479 38.487 0.223 0.000 1.227 4075 N HN 0.333 nan 8.380 nan 0.000 0.508 4076 V N -0.765 119.270 119.914 0.202 0.000 3.096 4076 V HA 0.586 4.706 4.120 0.000 0.000 0.319 4076 V C -0.267 175.835 176.094 0.013 0.000 1.103 4076 V CA -0.966 61.412 62.300 0.131 0.000 1.016 4076 V CB 2.229 34.066 31.823 0.024 0.000 1.090 4076 V HN 0.220 nan 8.190 nan 0.000 0.449 4077 D N 1.820 122.213 120.400 -0.011 0.000 2.256 4077 D HA 0.543 5.184 4.640 0.000 0.000 0.240 4077 D C -0.420 175.820 176.300 -0.101 0.000 1.062 4077 D CA 0.097 54.071 54.000 -0.043 0.000 0.832 4077 D CB 1.985 42.800 40.800 0.025 0.000 1.135 4077 D HN 0.568 nan 8.370 nan 0.000 0.484 4078 I N 2.333 122.827 120.570 -0.126 0.000 2.321 4078 I HA 0.256 4.426 4.170 0.000 0.000 0.291 4078 I C -0.821 175.274 176.117 -0.038 0.000 0.998 4078 I CA -0.797 60.406 61.300 -0.162 0.000 1.227 4078 I CB 0.785 38.611 38.000 -0.290 0.000 1.368 4078 I HN 0.280 nan 8.210 nan 0.000 0.466 4079 Y N 5.601 125.801 120.300 -0.168 0.000 2.317 4079 Y HA 0.651 5.201 4.550 0.000 0.000 0.325 4079 Y C -0.231 175.537 175.900 -0.221 0.000 1.066 4079 Y CA -0.441 57.561 58.100 -0.162 0.000 1.203 4079 Y CB 1.576 39.973 38.460 -0.105 0.000 1.127 4079 Y HN 0.639 nan 8.280 nan 0.000 0.451 4080 G N 2.611 111.270 108.800 -0.235 0.000 2.646 4080 G HA2 0.448 4.408 3.960 0.000 0.000 0.291 4080 G HA3 0.448 4.408 3.960 0.000 0.000 0.291 4080 G C -2.069 172.584 174.900 -0.411 0.000 1.445 4080 G CA -0.833 44.104 45.100 -0.272 0.000 0.814 4080 G HN 0.383 nan 8.290 nan 0.000 0.495 4081 V N 1.385 121.062 119.914 -0.395 0.000 2.455 4081 V HA 0.382 4.502 4.120 0.000 0.000 0.273 4081 V C 0.223 176.182 176.094 -0.226 0.000 1.045 4081 V CA -0.194 61.887 62.300 -0.364 0.000 0.976 4081 V CB 0.402 32.026 31.823 -0.331 0.000 0.993 4081 V HN 0.892 nan 8.190 nan 0.000 0.475 4082 E N 5.302 125.326 120.200 -0.294 0.000 2.243 4082 E HA 0.791 5.141 4.350 0.000 0.000 0.260 4082 E C -0.748 175.695 176.600 -0.263 0.000 0.985 4082 E CA -0.776 55.400 56.400 -0.375 0.000 0.858 4082 E CB 1.228 30.541 29.700 -0.645 0.000 1.210 4082 E HN 0.639 nan 8.360 nan 0.000 0.411 4083 Y N -2.801 117.222 120.300 -0.462 0.000 2.655 4083 Y HA 0.558 5.108 4.550 0.000 0.000 0.336 4083 Y C -0.842 174.729 175.900 -0.549 0.000 1.154 4083 Y CA -1.160 56.746 58.100 -0.323 0.000 1.055 4083 Y CB 0.764 39.201 38.460 -0.039 0.000 1.295 4083 Y HN 0.488 nan 8.280 nan 0.000 0.465 4084 Y N -1.571 118.838 120.300 0.182 0.000 2.435 4084 Y HA 0.230 4.780 4.550 0.000 0.000 0.270 4084 Y C 0.565 176.585 175.900 0.201 0.000 1.093 4084 Y CA -0.324 57.817 58.100 0.067 0.000 1.226 4084 Y CB 0.194 38.665 38.460 0.018 0.000 1.289 4084 Y HN 0.697 nan 8.280 nan 0.000 0.529 4085 H N 3.138 122.431 119.070 0.373 0.000 2.742 4085 H HA 0.276 4.832 4.556 0.000 0.000 0.302 4085 H C 0.212 175.677 175.328 0.228 0.000 1.069 4085 H CA 0.418 56.600 56.048 0.225 0.000 1.446 4085 H CB 0.304 30.148 29.762 0.136 0.000 1.462 4085 H HN 0.427 nan 8.280 nan 0.000 0.499 4086 L N 4.214 125.342 121.223 -0.159 0.000 3.624 4086 L HA -0.231 4.109 4.340 0.000 0.000 0.425 4086 L C -0.216 176.756 176.870 0.171 0.000 1.247 4086 L CA 0.153 54.967 54.840 -0.042 0.000 0.861 4086 L CB -1.845 40.226 42.059 0.020 0.000 1.965 4086 L HN 0.622 nan 8.230 nan 0.000 0.751 4087 C N 0.666 120.040 119.300 0.123 0.000 3.003 4087 C HA 0.716 5.176 4.460 0.000 0.000 0.241 4087 C C 0.874 175.854 174.990 -0.017 0.000 1.224 4087 C CA 0.265 59.316 59.018 0.056 0.000 1.560 4087 C CB -0.269 27.416 27.740 -0.091 0.000 1.768 4087 C HN 0.363 nan 8.230 nan 0.000 0.440 4088 Y N 2.933 123.227 120.300 -0.011 0.000 2.310 4088 Y HA 0.780 5.330 4.550 0.000 0.000 0.326 4088 Y C 0.080 175.961 175.900 -0.031 0.000 1.151 4088 Y CA -0.655 57.433 58.100 -0.021 0.000 1.195 4088 Y CB 0.713 39.165 38.460 -0.014 0.000 1.210 4088 Y HN 0.615 nan 8.280 nan 0.000 0.483 4089 L N 1.371 122.576 121.223 -0.031 0.000 2.678 4089 L HA 0.248 4.589 4.340 0.000 0.000 0.211 4089 L C 1.372 178.227 176.870 -0.024 0.000 1.043 4089 L CA 1.360 56.179 54.840 -0.035 0.000 0.881 4089 L CB 0.652 42.686 42.059 -0.043 0.000 1.361 4089 L HN 1.148 nan 8.230 nan 0.000 0.484 4090 C N -3.115 116.174 119.300 -0.019 0.000 3.316 4090 C HA 0.669 5.129 4.460 0.000 0.000 0.235 4090 C C 0.700 175.683 174.990 -0.012 0.000 5.000 4090 C CA 0.256 59.265 59.018 -0.014 0.000 1.213 4090 C CB 1.000 28.731 27.740 -0.016 0.000 4.852 4090 C HN 0.177 nan 8.230 nan 0.000 0.450 4091 E N 0.324 120.517 120.200 -0.011 0.000 3.008 4091 E HA 0.503 4.854 4.350 0.000 0.000 0.131 4091 E C -0.022 176.572 176.600 -0.009 0.000 0.872 4091 E CA 1.178 57.572 56.400 -0.009 0.000 1.451 4091 E CB -1.256 28.440 29.700 -0.008 0.000 0.975 4091 E HN 1.620 nan 8.360 nan 0.000 0.404 4092 N N 0.080 118.773 118.700 -0.011 0.000 2.205 4092 N HA 0.664 5.404 4.740 0.000 0.000 0.201 4092 N C 0.661 176.165 175.510 -0.010 0.000 1.128 4092 N CA 0.833 53.876 53.050 -0.012 0.000 0.867 4092 N CB 1.097 39.575 38.487 -0.015 0.000 0.996 4092 N HN 1.347 nan 8.380 nan 0.000 0.503 4093 A N -0.129 122.687 122.820 -0.007 0.000 2.466 4093 A HA 0.589 4.909 4.320 0.000 0.000 0.284 4093 A C -0.296 177.291 177.584 0.006 0.000 1.049 4093 A CA -0.271 51.765 52.037 -0.001 0.000 0.760 4093 A CB 0.671 19.670 19.000 -0.001 0.000 1.274 4093 A HN 0.251 nan 8.150 nan 0.000 0.412 4094 E N 0.950 121.156 120.200 0.009 0.000 2.481 4094 E HA 0.078 4.428 4.350 0.000 0.000 0.198 4094 E C 0.047 176.664 176.600 0.030 0.000 1.027 4094 E CA 0.262 56.670 56.400 0.013 0.000 0.900 4094 E CB 0.406 30.108 29.700 0.003 0.000 0.993 4094 E HN 0.596 nan 8.360 nan 0.000 0.482 4095 R N 0.787 121.313 120.500 0.044 0.000 2.651 4095 R HA 0.355 4.695 4.340 0.000 0.000 0.282 4095 R C -0.835 175.548 176.300 0.137 0.000 1.565 4095 R CA -0.146 56.004 56.100 0.083 0.000 1.661 4095 R CB 1.381 31.712 30.300 0.053 0.000 1.189 4095 R HN -0.115 nan 8.270 nan 0.000 0.621 4096 S N 0.432 116.216 115.700 0.140 0.000 2.715 4096 S HA 0.915 5.385 4.470 0.000 0.000 0.307 4096 S C -0.836 173.782 174.600 0.030 0.000 1.119 4096 S CA -0.789 57.466 58.200 0.091 0.000 0.937 4096 S CB 2.125 65.324 63.200 -0.001 0.000 1.150 4096 S HN 0.536 nan 8.310 nan 0.000 0.521 4097 A N 0.185 122.863 122.820 -0.238 0.000 2.589 4097 A HA 0.693 5.013 4.320 0.000 0.000 0.296 4097 A C -1.271 175.907 177.584 -0.677 0.000 1.062 4097 A CA -0.548 51.091 52.037 -0.664 0.000 0.686 4097 A CB 0.676 19.048 19.000 -1.047 0.000 1.282 4097 A HN 0.805 nan 8.150 nan 0.000 0.404 4098 C N 1.257 119.991 119.300 -0.944 0.000 2.614 4098 C HA 0.916 5.376 4.460 0.000 0.000 0.320 4098 C C -0.097 174.386 174.990 -0.846 0.000 1.200 4098 C CA -0.376 58.109 59.018 -0.888 0.000 1.700 4098 C CB 0.775 27.917 27.740 -0.998 0.000 2.275 4098 C HN 0.913 nan 8.230 nan 0.000 0.492 4099 I N -1.194 119.048 120.570 -0.546 0.000 3.191 4099 I HA 0.655 4.825 4.170 0.000 0.000 0.313 4099 I C -1.941 173.992 176.117 -0.306 0.000 1.193 4099 I CA -0.958 60.155 61.300 -0.312 0.000 0.968 4099 I CB 1.780 39.620 38.000 -0.267 0.000 1.262 4099 I HN 0.535 nan 8.210 nan 0.000 0.456 4100 Y N 1.702 122.017 120.300 0.025 0.000 2.341 4100 Y HA 0.650 5.200 4.550 0.000 0.000 0.338 4100 Y C 1.031 176.950 175.900 0.030 0.000 0.965 4100 Y CA 0.664 58.799 58.100 0.058 0.000 1.108 4100 Y CB 1.561 40.092 38.460 0.119 0.000 1.180 4100 Y HN 1.106 nan 8.280 nan 0.000 0.458 4101 G N 2.115 110.990 108.800 0.126 0.000 2.574 4101 G HA2 -0.012 3.948 3.960 0.000 0.000 0.286 4101 G HA3 -0.012 3.948 3.960 0.000 0.000 0.286 4101 G C 1.055 175.927 174.900 -0.048 0.000 1.212 4101 G CA 0.460 45.593 45.100 0.054 0.000 0.979 4101 G HN 1.845 nan 8.290 nan 0.000 0.557 4102 G N -3.089 105.676 108.800 -0.058 0.000 2.253 4102 G HA2 -0.007 3.954 3.960 0.000 0.000 0.251 4102 G HA3 -0.007 3.954 3.960 0.000 0.000 0.251 4102 G C 0.741 175.553 174.900 -0.148 0.000 0.998 4102 G CA 1.132 46.173 45.100 -0.098 0.000 0.621 4102 G HN 1.958 nan 8.290 nan 0.000 0.524 4103 V N 2.229 121.990 119.914 -0.255 0.000 2.686 4103 V HA 0.622 4.742 4.120 0.000 0.000 0.295 4103 V C 0.737 176.614 176.094 -0.362 0.000 1.055 4103 V CA 0.887 62.912 62.300 -0.459 0.000 1.050 4103 V CB 1.171 32.430 31.823 -0.939 0.000 0.984 4103 V HN 1.146 nan 8.190 nan 0.000 0.482 4104 T N 0.919 115.331 114.554 -0.236 0.000 3.012 4104 T HA 0.352 4.702 4.350 0.000 0.000 0.330 4104 T C -0.703 174.069 174.700 0.119 0.000 1.321 4104 T CA -1.023 61.086 62.100 0.016 0.000 1.067 4104 T CB 1.069 69.945 68.868 0.012 0.000 1.235 4104 T HN 0.476 nan 8.240 nan 0.000 0.479 4105 N N 1.395 120.247 118.700 0.252 0.000 2.345 4105 N HA 0.005 4.745 4.740 0.000 0.000 0.243 4105 N C 0.636 176.263 175.510 0.196 0.000 1.246 4105 N CA 0.218 53.412 53.050 0.239 0.000 0.863 4105 N CB 0.613 39.211 38.487 0.184 0.000 1.096 4105 N HN 0.870 nan 8.380 nan 0.000 0.446 4106 H N 0.777 119.915 119.070 0.112 0.000 2.557 4106 H HA 0.313 4.869 4.556 0.000 0.000 0.281 4106 H C -0.004 175.416 175.328 0.153 0.000 0.990 4106 H CA 0.299 56.425 56.048 0.129 0.000 1.278 4106 H CB 0.050 29.904 29.762 0.152 0.000 1.451 4106 H HN 0.631 nan 8.280 nan 0.000 0.516 4107 A N 0.384 123.156 122.820 -0.080 0.000 2.491 4107 A HA 0.443 4.763 4.320 0.000 0.000 0.261 4107 A C 1.361 178.910 177.584 -0.058 0.000 1.101 4107 A CA 0.380 52.336 52.037 -0.136 0.000 0.772 4107 A CB -1.237 17.742 19.000 -0.036 0.000 1.043 4107 A HN 0.992 nan 8.150 nan 0.000 0.501 4108 G N 2.252 111.020 108.800 -0.052 0.000 2.273 4108 G HA2 -0.312 3.648 3.960 0.000 0.000 0.280 4108 G HA3 -0.312 3.648 3.960 0.000 0.000 0.280 4108 G C 0.507 175.411 174.900 0.008 0.000 1.047 4108 G CA 0.723 45.824 45.100 0.001 0.000 0.869 4108 G HN 0.976 nan 8.290 nan 0.000 0.502 4109 N N -1.259 117.439 118.700 -0.003 0.000 2.322 4109 N HA 0.030 4.770 4.740 0.000 0.000 0.181 4109 N C 0.684 176.074 175.510 -0.201 0.000 1.088 4109 N CA -0.303 52.687 53.050 -0.102 0.000 0.885 4109 N CB 0.297 38.698 38.487 -0.144 0.000 1.013 4109 N HN 0.590 nan 8.380 nan 0.000 0.472 4110 H N 0.315 119.404 119.070 0.032 0.000 2.509 4110 H HA 0.351 4.907 4.556 0.000 0.000 0.359 4110 H C -0.355 174.991 175.328 0.029 0.000 1.253 4110 H CA 0.068 56.142 56.048 0.043 0.000 1.373 4110 H CB 1.505 31.302 29.762 0.057 0.000 1.555 4110 H HN 0.009 nan 8.280 nan 0.000 0.586 4111 L N 0.029 121.346 121.223 0.157 0.000 2.401 4111 L HA 0.270 4.610 4.340 0.000 0.000 0.266 4111 L C 1.226 178.153 176.870 0.096 0.000 0.991 4111 L CA -0.579 54.316 54.840 0.092 0.000 0.818 4111 L CB 1.777 43.872 42.059 0.060 0.000 1.321 4111 L HN 0.782 nan 8.230 nan 0.000 0.413 4112 E N 3.232 123.472 120.200 0.067 0.000 2.478 4112 E HA 0.132 4.482 4.350 0.000 0.000 0.198 4112 E C 0.430 177.060 176.600 0.049 0.000 1.046 4112 E CA 0.916 57.349 56.400 0.053 0.000 0.870 4112 E CB -0.216 29.507 29.700 0.037 0.000 0.818 4112 E HN 0.516 nan 8.360 nan 0.000 0.527 4113 I N -0.338 120.262 120.570 0.050 0.000 2.571 4113 I HA 0.289 4.459 4.170 0.000 0.000 0.289 4113 I C -2.831 173.314 176.117 0.046 0.000 1.115 4113 I CA -2.585 58.742 61.300 0.044 0.000 1.045 4113 I CB 2.751 40.771 38.000 0.033 0.000 1.238 4113 I HN -0.179 nan 8.210 nan 0.000 0.424 4114 P HA 0.017 nan 4.420 nan 0.000 0.254 4114 P C -0.103 177.219 177.300 0.037 0.000 1.186 4114 P CA 0.101 63.230 63.100 0.048 0.000 0.868 4114 P CB 0.004 31.736 31.700 0.053 0.000 0.856 4115 K N 4.417 124.836 120.400 0.031 0.000 2.307 4115 K HA 0.050 4.370 4.320 0.000 0.000 0.285 4115 K C 0.516 177.127 176.600 0.019 0.000 1.073 4115 K CA -0.253 56.048 56.287 0.022 0.000 0.996 4115 K CB -0.847 31.664 32.500 0.018 0.000 0.994 4115 K HN 0.531 nan 8.250 nan 0.000 0.452 4116 K N 1.948 122.358 120.400 0.016 0.000 2.249 4116 K HA 0.571 4.891 4.320 0.000 0.000 0.280 4116 K C -0.568 176.026 176.600 -0.010 0.000 1.033 4116 K CA -0.500 55.793 56.287 0.011 0.000 0.946 4116 K CB 0.835 33.344 32.500 0.015 0.000 1.005 4116 K HN 0.482 nan 8.250 nan 0.000 0.469 4117 I N 2.236 122.792 120.570 -0.023 0.000 2.562 4117 I HA 0.226 4.396 4.170 0.000 0.000 0.301 4117 I C -0.448 175.600 176.117 -0.116 0.000 1.003 4117 I CA -1.630 59.636 61.300 -0.056 0.000 1.127 4117 I CB 2.112 40.087 38.000 -0.042 0.000 1.304 4117 I HN 0.352 nan 8.210 nan 0.000 0.446 4118 V N 5.918 125.739 119.914 -0.154 0.000 2.407 4118 V HA 0.228 4.348 4.120 0.000 0.000 0.278 4118 V C 0.030 175.910 176.094 -0.356 0.000 1.037 4118 V CA -0.608 61.551 62.300 -0.234 0.000 0.900 4118 V CB 1.678 33.393 31.823 -0.181 0.000 0.983 4118 V HN 0.386 nan 8.190 nan 0.000 0.459 4119 V N 6.188 125.749 119.914 -0.589 0.000 2.318 4119 V HA 0.289 4.409 4.120 0.000 0.000 0.271 4119 V C 0.280 175.970 176.094 -0.673 0.000 1.030 4119 V CA -0.823 61.029 62.300 -0.747 0.000 0.844 4119 V CB 0.776 31.846 31.823 -1.254 0.000 1.015 4119 V HN 0.799 nan 8.190 nan 0.000 0.460 4120 K N 4.204 124.317 120.400 -0.479 0.000 2.285 4120 K HA 0.506 4.826 4.320 0.000 0.000 0.286 4120 K C -0.193 176.136 176.600 -0.451 0.000 1.072 4120 K CA -0.305 55.745 56.287 -0.395 0.000 0.913 4120 K CB 1.424 33.732 32.500 -0.320 0.000 1.067 4120 K HN 0.454 nan 8.250 nan 0.000 0.479 4121 V N 1.007 120.700 119.914 -0.368 0.000 3.700 4121 V HA 0.398 4.518 4.120 0.000 0.000 0.277 4121 V C 0.265 176.158 176.094 -0.334 0.000 1.067 4121 V CA -0.765 61.322 62.300 -0.354 0.000 0.897 4121 V CB 1.570 33.277 31.823 -0.193 0.000 1.231 4121 V HN 0.811 nan 8.190 nan 0.000 0.425 4122 S N 0.243 115.794 115.700 -0.247 0.000 2.760 4122 S HA 0.238 4.708 4.470 0.000 0.000 0.157 4122 S C -1.291 173.275 174.600 -0.057 0.000 0.650 4122 S CA -0.593 57.525 58.200 -0.136 0.000 0.855 4122 S CB -0.407 62.716 63.200 -0.128 0.000 1.516 4122 S HN 0.432 nan 8.310 nan 0.000 0.483 4123 I N 4.074 124.638 120.570 -0.009 0.000 2.452 4123 I HA 0.291 4.462 4.170 0.000 0.000 0.287 4123 I C 0.374 176.530 176.117 0.064 0.000 1.079 4123 I CA 0.504 61.843 61.300 0.064 0.000 1.387 4123 I CB 0.359 38.441 38.000 0.136 0.000 1.404 4123 I HN 0.562 nan 8.210 nan 0.000 0.522 4124 D N 6.121 126.566 120.400 0.074 0.000 2.927 4124 D HA -0.202 4.438 4.640 0.000 0.000 0.236 4124 D C 1.270 177.591 176.300 0.034 0.000 1.163 4124 D CA 1.141 55.173 54.000 0.054 0.000 0.801 4124 D CB -0.833 39.996 40.800 0.048 0.000 0.975 4124 D HN 1.083 nan 8.370 nan 0.000 0.413 4125 G N 0.085 108.906 108.800 0.035 0.000 2.934 4125 G HA2 -0.389 3.571 3.960 0.000 0.000 0.231 4125 G HA3 -0.389 3.571 3.960 0.000 0.000 0.231 4125 G C 0.582 175.500 174.900 0.030 0.000 1.235 4125 G CA 0.475 45.593 45.100 0.030 0.000 0.812 4125 G HN 0.562 nan 8.290 nan 0.000 0.521 4126 I N 2.178 122.760 120.570 0.019 0.000 2.576 4126 I HA 0.139 4.309 4.170 0.000 0.000 0.288 4126 I C 0.924 177.039 176.117 -0.004 0.000 1.126 4126 I CA -0.172 61.133 61.300 0.008 0.000 1.362 4126 I CB 0.598 38.603 38.000 0.009 0.000 1.419 4126 I HN 0.227 nan 8.210 nan 0.000 0.533 4127 Q N 5.957 125.746 119.800 -0.018 0.000 2.388 4127 Q HA 0.010 4.350 4.340 0.000 0.000 0.246 4127 Q C 1.023 176.995 176.000 -0.047 0.000 1.246 4127 Q CA 0.155 55.925 55.803 -0.055 0.000 0.895 4127 Q CB 0.664 29.362 28.738 -0.066 0.000 1.510 4127 Q HN 0.858 nan 8.270 nan 0.000 0.503 4128 S N 3.982 119.660 115.700 -0.037 0.000 2.357 4128 S HA 0.052 4.522 4.470 0.000 0.000 0.209 4128 S C 0.788 175.377 174.600 -0.018 0.000 1.023 4128 S CA -0.196 57.995 58.200 -0.016 0.000 0.933 4128 S CB -0.047 63.159 63.200 0.010 0.000 0.897 4128 S HN 0.438 nan 8.310 nan 0.000 0.529 4129 L N 1.815 123.030 121.223 -0.014 0.000 2.416 4129 L HA 0.726 5.066 4.340 0.000 0.000 0.262 4129 L C -0.972 175.866 176.870 -0.053 0.000 1.093 4129 L CA 0.057 54.903 54.840 0.009 0.000 0.801 4129 L CB 1.651 43.758 42.059 0.080 0.000 1.191 4129 L HN 0.439 nan 8.230 nan 0.000 0.459 4130 S N 2.672 118.352 115.700 -0.033 0.000 2.563 4130 S HA 0.703 5.173 4.470 0.000 0.000 0.279 4130 S C -1.270 173.283 174.600 -0.078 0.000 1.155 4130 S CA -0.467 57.635 58.200 -0.164 0.000 0.928 4130 S CB 1.092 64.196 63.200 -0.160 0.000 1.107 4130 S HN 0.617 nan 8.310 nan 0.000 0.462 4131 F N -0.541 119.270 119.950 -0.232 0.000 2.715 4131 F HA 0.824 5.351 4.527 0.000 0.000 0.318 4131 F C -1.120 174.528 175.800 -0.254 0.000 1.141 4131 F CA -1.130 56.710 58.000 -0.267 0.000 0.950 4131 F CB 0.381 39.074 39.000 -0.512 0.000 1.374 4131 F HN 0.268 nan 8.300 nan 0.000 0.477 4132 D N 1.197 121.671 120.400 0.122 0.000 2.253 4132 D HA 0.628 5.268 4.640 0.000 0.000 0.249 4132 D C -0.438 175.948 176.300 0.144 0.000 1.049 4132 D CA 0.165 54.197 54.000 0.054 0.000 0.929 4132 D CB 1.682 42.522 40.800 0.066 0.000 1.176 4132 D HN 0.404 nan 8.370 nan 0.000 0.437 4133 I N 0.361 120.963 120.570 0.053 0.000 3.006 4133 I HA 0.297 4.467 4.170 0.000 0.000 0.306 4133 I C -0.146 176.004 176.117 0.053 0.000 1.250 4133 I CA -0.779 60.572 61.300 0.085 0.000 0.996 4133 I CB 2.162 40.194 38.000 0.054 0.000 1.261 4133 I HN 0.544 nan 8.210 nan 0.000 0.442 4134 E N 1.283 121.522 120.200 0.066 0.000 2.454 4134 E HA 0.785 5.135 4.350 0.000 0.000 0.279 4134 E C -1.353 175.271 176.600 0.040 0.000 1.029 4134 E CA -0.719 55.710 56.400 0.049 0.000 0.831 4134 E CB 2.921 32.654 29.700 0.054 0.000 1.405 4134 E HN 0.481 nan 8.360 nan 0.000 0.463 4135 T N -0.848 113.724 114.554 0.030 0.000 2.802 4135 T HA 0.329 4.679 4.350 0.000 0.000 0.311 4135 T C -1.107 173.611 174.700 0.030 0.000 1.405 4135 T CA -0.634 61.473 62.100 0.012 0.000 1.016 4135 T CB 1.305 70.156 68.868 -0.028 0.000 1.352 4135 T HN 0.523 nan 8.240 nan 0.000 0.498 4136 N N 1.065 119.787 118.700 0.037 0.000 2.187 4136 N HA 0.212 4.952 4.740 0.000 0.000 0.212 4136 N C -0.304 175.205 175.510 -0.001 0.000 1.152 4136 N CA -0.118 52.977 53.050 0.075 0.000 0.872 4136 N CB 0.807 39.401 38.487 0.178 0.000 1.025 4136 N HN 0.411 nan 8.380 nan 0.000 0.514 4137 K N 0.691 121.056 120.400 -0.059 0.000 2.123 4137 K HA 0.315 4.635 4.320 0.000 0.000 0.259 4137 K C 0.859 177.426 176.600 -0.054 0.000 0.960 4137 K CA -0.372 55.845 56.287 -0.117 0.000 0.872 4137 K CB 1.917 34.347 32.500 -0.117 0.000 1.079 4137 K HN -0.160 nan 8.250 nan 0.000 0.440 4138 K N 1.080 121.450 120.400 -0.050 0.000 2.128 4138 K HA 0.152 4.472 4.320 0.000 0.000 0.202 4138 K C 0.274 176.872 176.600 -0.004 0.000 1.050 4138 K CA 0.811 57.090 56.287 -0.014 0.000 0.966 4138 K CB 0.287 32.783 32.500 -0.006 0.000 0.759 4138 K HN 0.323 nan 8.250 nan 0.000 0.454 4139 M N 2.096 121.690 119.600 -0.010 0.000 2.036 4139 M HA 0.214 4.694 4.480 0.000 0.000 0.337 4139 M C -1.004 175.292 176.300 -0.007 0.000 1.012 4139 M CA -0.544 54.761 55.300 0.008 0.000 0.962 4139 M CB 1.166 33.781 32.600 0.026 0.000 1.423 4139 M HN -0.179 nan 8.290 nan 0.000 0.405 4140 V N 4.881 124.791 119.914 -0.007 0.000 2.483 4140 V HA 0.603 4.723 4.120 0.000 0.000 0.295 4140 V C 0.320 176.402 176.094 -0.019 0.000 1.035 4140 V CA -0.350 61.930 62.300 -0.033 0.000 0.896 4140 V CB 2.009 33.805 31.823 -0.044 0.000 0.986 4140 V HN 0.963 nan 8.190 nan 0.000 0.447 4141 T N 4.244 118.775 114.554 -0.038 0.000 2.900 4141 T HA 0.386 4.736 4.350 0.000 0.000 0.307 4141 T C 1.326 176.006 174.700 -0.035 0.000 1.065 4141 T CA 0.155 62.242 62.100 -0.022 0.000 1.105 4141 T CB 1.326 70.180 68.868 -0.023 0.000 0.979 4141 T HN 1.245 nan 8.240 nan 0.000 0.544 4142 A N 0.924 123.711 122.820 -0.055 0.000 2.019 4142 A HA -0.110 4.210 4.320 0.000 0.000 0.219 4142 A C 2.406 180.038 177.584 0.080 0.000 1.164 4142 A CA 1.698 53.592 52.037 -0.239 0.000 0.644 4142 A CB -1.002 17.800 19.000 -0.330 0.000 0.805 4142 A HN 0.993 nan 8.150 nan 0.000 0.449 4143 Q N -0.434 119.422 119.800 0.094 0.000 2.135 4143 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 4143 Q C 2.061 178.063 176.000 0.003 0.000 0.981 4143 Q CA 1.918 57.608 55.803 -0.188 0.000 0.856 4143 Q CB -0.138 28.260 28.738 -0.567 0.000 0.902 4143 Q HN 0.828 nan 8.270 nan 0.000 0.425 4144 E N -0.108 120.089 120.200 -0.005 0.000 2.028 4144 E HA -0.185 4.165 4.350 0.000 0.000 0.191 4144 E C 2.101 178.752 176.600 0.084 0.000 0.988 4144 E CA 1.021 57.333 56.400 -0.147 0.000 0.799 4144 E CB -0.092 29.253 29.700 -0.593 0.000 0.755 4144 E HN 0.399 nan 8.360 nan 0.000 0.447 4145 L N 0.883 122.200 121.223 0.157 0.000 1.989 4145 L HA -0.211 4.129 4.340 0.000 0.000 0.211 4145 L C 2.573 179.725 176.870 0.470 0.000 1.071 4145 L CA 1.687 56.718 54.840 0.318 0.000 0.749 4145 L CB -0.680 41.691 42.059 0.520 0.000 0.890 4145 L HN 0.248 nan 8.230 nan 0.000 0.431 4146 D N -0.781 120.054 120.400 0.725 0.000 2.221 4146 D HA -0.274 4.366 4.640 0.000 0.000 0.204 4146 D C 1.976 178.620 176.300 0.574 0.000 0.982 4146 D CA 1.194 55.659 54.000 0.775 0.000 0.857 4146 D CB -0.019 41.408 40.800 1.045 0.000 0.934 4146 D HN 0.387 nan 8.370 nan 0.000 0.475 4147 Y N 1.179 121.736 120.300 0.428 0.000 2.184 4147 Y HA 0.009 4.559 4.550 0.000 0.000 0.290 4147 Y C 1.927 178.053 175.900 0.378 0.000 1.129 4147 Y CA 1.577 59.943 58.100 0.443 0.000 1.144 4147 Y CB -0.247 38.404 38.460 0.317 0.000 0.995 4147 Y HN -0.159 nan 8.280 nan 0.000 0.513 4148 K N -0.238 120.165 120.400 0.005 0.000 2.103 4148 K HA -0.136 4.184 4.320 0.000 0.000 0.207 4148 K C 1.949 178.563 176.600 0.024 0.000 1.048 4148 K CA 1.737 57.963 56.287 -0.102 0.000 0.930 4148 K CB -0.377 32.195 32.500 0.120 0.000 0.716 4148 K HN 0.263 nan 8.250 nan 0.000 0.444 4149 V N 1.368 121.366 119.914 0.139 0.000 2.548 4149 V HA -0.171 3.949 4.120 0.000 0.000 0.249 4149 V C 2.126 178.296 176.094 0.127 0.000 1.055 4149 V CA 1.507 63.936 62.300 0.216 0.000 1.065 4149 V CB -0.470 31.456 31.823 0.171 0.000 0.681 4149 V HN 0.275 nan 8.190 nan 0.000 0.462 4150 R N 0.354 120.855 120.500 0.001 0.000 2.127 4150 R HA -0.051 4.289 4.340 0.000 0.000 0.217 4150 R C 2.303 178.594 176.300 -0.016 0.000 1.074 4150 R CA 0.925 56.937 56.100 -0.147 0.000 0.991 4150 R CB -0.240 29.809 30.300 -0.419 0.000 0.895 4150 R HN 0.377 nan 8.270 nan 0.000 0.450 4151 K N 1.093 121.455 120.400 -0.063 0.000 2.002 4151 K HA -0.200 4.120 4.320 0.000 0.000 0.209 4151 K C 1.867 178.430 176.600 -0.062 0.000 1.048 4151 K CA 1.482 57.709 56.287 -0.100 0.000 0.930 4151 K CB -0.766 31.484 32.500 -0.418 0.000 0.714 4151 K HN 0.104 nan 8.250 nan 0.000 0.438 4152 Y N 1.135 121.318 120.300 -0.196 0.000 1.993 4152 Y HA -0.286 4.264 4.550 0.000 0.000 0.267 4152 Y C 1.804 177.541 175.900 -0.271 0.000 1.155 4152 Y CA 2.570 60.498 58.100 -0.288 0.000 1.105 4152 Y CB -0.469 37.688 38.460 -0.505 0.000 0.960 4152 Y HN 0.075 nan 8.280 nan 0.000 0.486 4153 L N -0.549 120.735 121.223 0.102 0.000 2.189 4153 L HA -0.288 4.052 4.340 0.000 0.000 0.214 4153 L C 2.282 179.119 176.870 -0.055 0.000 1.097 4153 L CA 1.723 56.580 54.840 0.028 0.000 0.764 4153 L CB -0.848 41.217 42.059 0.009 0.000 0.900 4153 L HN 0.351 nan 8.230 nan 0.000 0.436 4154 T N -1.090 113.443 114.554 -0.035 0.000 2.821 4154 T HA -0.131 4.220 4.350 0.000 0.000 0.267 4154 T C 1.349 176.072 174.700 0.038 0.000 1.046 4154 T CA 1.421 63.556 62.100 0.059 0.000 1.139 4154 T CB -0.094 68.877 68.868 0.172 0.000 0.871 4154 T HN 0.350 nan 8.240 nan 0.000 0.454 4155 D N 0.855 121.215 120.400 -0.068 0.000 2.240 4155 D HA 0.058 4.698 4.640 0.000 0.000 0.206 4155 D C 1.864 178.062 176.300 -0.171 0.000 0.963 4155 D CA 0.620 54.557 54.000 -0.106 0.000 0.863 4155 D CB -0.207 40.495 40.800 -0.162 0.000 0.973 4155 D HN 0.279 nan 8.370 nan 0.000 0.501 4156 N N 0.062 118.588 118.700 -0.290 0.000 2.325 4156 N HA 0.022 4.762 4.740 0.000 0.000 0.182 4156 N C 0.996 176.460 175.510 -0.076 0.000 1.088 4156 N CA 0.393 53.282 53.050 -0.268 0.000 0.879 4156 N CB 0.855 38.997 38.487 -0.575 0.000 0.983 4156 N HN 0.027 nan 8.380 nan 0.000 0.471 4157 K N 0.386 120.776 120.400 -0.015 0.000 2.554 4157 K HA 0.142 4.462 4.320 0.000 0.000 0.211 4157 K C -0.243 176.454 176.600 0.163 0.000 1.226 4157 K CA 0.010 56.353 56.287 0.093 0.000 1.025 4157 K CB 1.081 33.639 32.500 0.097 0.000 1.021 4157 K HN -0.209 nan 8.250 nan 0.000 0.600 4158 Q N 0.248 120.105 119.800 0.096 0.000 2.475 4158 Q HA -0.187 4.153 4.340 0.000 0.000 0.280 4158 Q C 0.869 176.977 176.000 0.180 0.000 1.234 4158 Q CA 0.422 56.298 55.803 0.123 0.000 0.873 4158 Q CB -2.412 26.383 28.738 0.096 0.000 1.256 4158 Q HN 0.286 nan 8.270 nan 0.000 0.475 4159 L N -1.194 120.076 121.223 0.078 0.000 2.043 4159 L HA -0.101 4.239 4.340 0.000 0.000 0.212 4159 L C 0.234 177.049 176.870 -0.091 0.000 1.075 4159 L CA 2.048 56.829 54.840 -0.098 0.000 0.752 4159 L CB 0.038 41.814 42.059 -0.472 0.000 0.891 4159 L HN 0.380 nan 8.230 nan 0.000 0.432 4160 Y N -1.658 118.777 120.300 0.225 0.000 2.545 4160 Y HA 0.570 5.120 4.550 0.000 0.000 0.348 4160 Y C 0.099 176.095 175.900 0.159 0.000 1.002 4160 Y CA -0.571 57.683 58.100 0.257 0.000 1.039 4160 Y CB 1.805 40.462 38.460 0.329 0.000 1.271 4160 Y HN -0.016 nan 8.280 nan 0.000 0.467 4161 T N -1.639 112.925 114.554 0.017 0.000 2.889 4161 T HA 0.215 4.565 4.350 0.000 0.000 0.315 4161 T C -0.964 173.139 174.700 -0.994 0.000 1.291 4161 T CA -1.179 60.556 62.100 -0.609 0.000 1.028 4161 T CB 1.353 70.070 68.868 -0.252 0.000 1.235 4161 T HN 0.549 nan 8.240 nan 0.000 0.491 4162 N N 1.224 119.096 118.700 -1.380 0.000 2.736 4162 N HA 0.452 5.192 4.740 0.000 0.000 0.307 4162 N C 0.594 175.919 175.510 -0.309 0.000 1.212 4162 N CA 1.679 54.274 53.050 -0.757 0.000 1.158 4162 N CB -1.028 37.221 38.487 -0.397 0.000 1.460 4162 N HN 1.208 nan 8.380 nan 0.000 0.514 4163 G N 1.387 110.051 108.800 -0.225 0.000 2.334 4163 G HA2 -0.012 3.948 3.960 0.000 0.000 0.249 4163 G HA3 -0.012 3.948 3.960 0.000 0.000 0.249 4163 G C -2.821 172.048 174.900 -0.051 0.000 1.327 4163 G CA -0.827 44.218 45.100 -0.091 0.000 0.979 4163 G HN 0.301 nan 8.290 nan 0.000 0.471 4164 P HA 0.371 nan 4.420 nan 0.000 0.278 4164 P C -0.249 177.061 177.300 0.016 0.000 1.268 4164 P CA 0.353 63.441 63.100 -0.020 0.000 0.813 4164 P CB 0.418 32.099 31.700 -0.032 0.000 1.180 4165 S N -1.246 114.462 115.700 0.012 0.000 2.557 4165 S HA 0.225 4.695 4.470 0.000 0.000 0.291 4165 S C 0.629 175.261 174.600 0.054 0.000 1.116 4165 S CA -0.729 57.537 58.200 0.110 0.000 0.992 4165 S CB 0.620 63.919 63.200 0.165 0.000 1.028 4165 S HN 0.329 nan 8.310 nan 0.000 0.484 4166 K N 2.795 123.221 120.400 0.044 0.000 2.442 4166 K HA -0.026 4.294 4.320 0.000 0.000 0.198 4166 K C -0.726 175.616 176.600 -0.430 0.000 1.044 4166 K CA 1.145 57.311 56.287 -0.202 0.000 0.948 4166 K CB 0.019 32.346 32.500 -0.288 0.000 0.762 4166 K HN 0.656 nan 8.250 nan 0.000 0.472 4167 Y N -0.366 119.995 120.300 0.102 0.000 2.409 4167 Y HA 0.115 4.665 4.550 0.000 0.000 0.339 4167 Y C 0.969 176.951 175.900 0.137 0.000 1.033 4167 Y CA -0.948 57.239 58.100 0.145 0.000 1.094 4167 Y CB 1.772 40.365 38.460 0.222 0.000 1.210 4167 Y HN -0.116 nan 8.280 nan 0.000 0.456 4168 E N 1.035 121.374 120.200 0.230 0.000 2.051 4168 E HA -0.023 4.327 4.350 0.000 0.000 0.189 4168 E C 0.454 177.218 176.600 0.273 0.000 0.979 4168 E CA 1.378 57.861 56.400 0.137 0.000 0.803 4168 E CB 0.184 29.942 29.700 0.097 0.000 0.761 4168 E HN 0.733 nan 8.360 nan 0.000 0.451 4169 T N -3.665 111.141 114.554 0.420 0.000 2.804 4169 T HA 0.796 5.147 4.350 0.000 0.000 0.290 4169 T C -0.034 174.894 174.700 0.381 0.000 1.099 4169 T CA -0.467 61.943 62.100 0.517 0.000 1.011 4169 T CB 1.745 70.798 68.868 0.309 0.000 1.291 4169 T HN 0.261 nan 8.240 nan 0.000 0.523 4170 G N -0.051 108.857 108.800 0.180 0.000 2.377 4170 G HA2 0.562 4.522 3.960 0.000 0.000 0.297 4170 G HA3 0.562 4.522 3.960 0.000 0.000 0.297 4170 G C -1.938 172.688 174.900 -0.457 0.000 1.547 4170 G CA -0.305 44.673 45.100 -0.204 0.000 0.833 4170 G HN 1.869 nan 8.290 nan 0.000 0.583 4171 Y N -0.855 118.806 120.300 -1.065 0.000 2.662 4171 Y HA 0.776 5.326 4.550 0.000 0.000 0.334 4171 Y C -2.024 173.356 175.900 -0.867 0.000 1.185 4171 Y CA -1.750 55.712 58.100 -1.064 0.000 1.074 4171 Y CB 1.212 39.597 38.460 -0.126 0.000 1.330 4171 Y HN 0.811 nan 8.280 nan 0.000 0.458 4172 I N 3.512 124.053 120.570 -0.049 0.000 2.406 4172 I HA 0.454 4.624 4.170 0.000 0.000 0.290 4172 I C -1.299 174.967 176.117 0.248 0.000 0.999 4172 I CA -0.763 60.618 61.300 0.135 0.000 1.124 4172 I CB 1.576 39.864 38.000 0.480 0.000 1.289 4172 I HN 0.859 nan 8.210 nan 0.000 0.441 4173 K N 7.555 127.987 120.400 0.054 0.000 2.265 4173 K HA 0.403 4.723 4.320 0.000 0.000 0.267 4173 K C -1.690 174.709 176.600 -0.334 0.000 0.994 4173 K CA -0.441 55.865 56.287 0.032 0.000 0.860 4173 K CB 0.920 33.553 32.500 0.223 0.000 1.099 4173 K HN 0.355 nan 8.250 nan 0.000 0.448 4174 F N 5.245 124.857 119.950 -0.565 0.000 2.405 4174 F HA 0.359 4.886 4.527 0.000 0.000 0.355 4174 F C 0.285 175.685 175.800 -0.667 0.000 1.121 4174 F CA -0.565 57.036 58.000 -0.665 0.000 1.112 4174 F CB 0.954 39.397 39.000 -0.929 0.000 1.126 4174 F HN 0.310 nan 8.300 nan 0.000 0.481 4175 I N 6.274 126.728 120.570 -0.194 0.000 2.412 4175 I HA 0.271 4.441 4.170 0.000 0.000 0.279 4175 I C -2.404 173.696 176.117 -0.028 0.000 1.063 4175 I CA -2.033 59.199 61.300 -0.114 0.000 1.193 4175 I CB 0.696 38.646 38.000 -0.084 0.000 1.370 4175 I HN 0.290 nan 8.210 nan 0.000 0.479 4176 P HA 0.059 nan 4.420 nan 0.000 0.270 4176 P C 0.669 177.997 177.300 0.048 0.000 1.223 4176 P CA -0.379 62.766 63.100 0.074 0.000 0.785 4176 P CB 0.948 32.732 31.700 0.140 0.000 0.923 4177 K N 2.097 122.524 120.400 0.045 0.000 2.089 4177 K HA -0.202 4.118 4.320 0.000 0.000 0.210 4177 K C 1.022 177.640 176.600 0.030 0.000 1.048 4177 K CA 2.187 58.492 56.287 0.030 0.000 0.926 4177 K CB -0.201 32.316 32.500 0.029 0.000 0.714 4177 K HN 0.411 nan 8.250 nan 0.000 0.448 4178 N N -1.835 116.890 118.700 0.042 0.000 2.631 4178 N HA 0.022 4.762 4.740 0.000 0.000 0.255 4178 N C -0.278 175.265 175.510 0.054 0.000 1.037 4178 N CA 0.689 53.763 53.050 0.039 0.000 0.919 4178 N CB -0.245 38.262 38.487 0.034 0.000 1.708 4178 N HN 0.114 nan 8.380 nan 0.000 0.530 4179 K N 2.410 122.851 120.400 0.069 0.000 2.591 4179 K HA 0.198 4.518 4.320 0.000 0.000 0.280 4179 K C 0.439 177.108 176.600 0.116 0.000 0.964 4179 K CA 0.849 57.190 56.287 0.091 0.000 1.014 4179 K CB -1.374 31.193 32.500 0.111 0.000 0.877 4179 K HN 0.470 nan 8.250 nan 0.000 0.502 4180 E N 1.437 121.708 120.200 0.117 0.000 2.608 4180 E HA 0.321 4.671 4.350 0.000 0.000 0.259 4180 E C 0.801 177.533 176.600 0.219 0.000 0.951 4180 E CA 0.406 56.886 56.400 0.134 0.000 0.945 4180 E CB -0.459 29.313 29.700 0.119 0.000 0.916 4180 E HN 1.580 nan 8.360 nan 0.000 0.477 4181 S N 0.713 116.502 115.700 0.149 0.000 2.624 4181 S HA 0.772 5.242 4.470 0.000 0.000 0.263 4181 S C 0.093 174.825 174.600 0.220 0.000 1.287 4181 S CA 0.152 58.400 58.200 0.080 0.000 0.990 4181 S CB 0.132 63.329 63.200 -0.005 0.000 0.950 4181 S HN 1.513 nan 8.310 nan 0.000 0.561 4182 F N -2.576 117.435 119.950 0.102 0.000 2.779 4182 F HA 0.837 5.364 4.527 0.000 0.000 0.316 4182 F C -1.261 174.627 175.800 0.147 0.000 1.164 4182 F CA -1.512 56.541 58.000 0.089 0.000 0.924 4182 F CB 0.719 39.671 39.000 -0.081 0.000 1.348 4182 F HN 0.833 nan 8.300 nan 0.000 0.467 4183 W N -0.230 121.108 121.300 0.063 0.000 3.032 4183 W HA 0.792 5.452 4.660 0.000 0.000 0.341 4183 W C -2.668 173.902 176.519 0.084 0.000 1.202 4183 W CA -2.453 54.891 57.345 -0.002 0.000 1.132 4183 W CB 1.018 30.441 29.460 -0.063 0.000 1.465 4183 W HN 0.627 nan 8.180 nan 0.000 0.576 4184 F N 1.835 122.061 119.950 0.460 0.000 2.579 4184 F HA 0.113 4.640 4.527 0.000 0.000 0.325 4184 F C 0.055 176.147 175.800 0.487 0.000 1.162 4184 F CA -0.913 57.249 58.000 0.269 0.000 0.946 4184 F CB 1.778 41.017 39.000 0.398 0.000 1.211 4184 F HN 0.127 nan 8.300 nan 0.000 0.447 4185 D N 3.295 124.039 120.400 0.573 0.000 2.390 4185 D HA 0.088 4.728 4.640 0.000 0.000 0.249 4185 D C 0.576 177.271 176.300 0.658 0.000 1.144 4185 D CA 0.213 54.602 54.000 0.650 0.000 0.880 4185 D CB 0.693 41.905 40.800 0.687 0.000 1.182 4185 D HN 0.479 nan 8.370 nan 0.000 0.451 4186 F N 2.287 122.353 119.950 0.193 0.000 2.802 4186 F HA 0.103 4.630 4.527 0.000 0.000 0.300 4186 F C 0.435 176.031 175.800 -0.340 0.000 1.168 4186 F CA -0.056 57.868 58.000 -0.127 0.000 1.433 4186 F CB 0.174 38.863 39.000 -0.519 0.000 1.115 4186 F HN 0.150 nan 8.300 nan 0.000 0.582 4187 F N 0.675 120.887 119.950 0.435 0.000 2.547 4187 F HA 0.344 4.871 4.527 0.000 0.000 0.316 4187 F C -2.157 173.613 175.800 -0.050 0.000 1.121 4187 F CA -2.672 55.426 58.000 0.163 0.000 0.911 4187 F CB 1.738 40.871 39.000 0.222 0.000 1.179 4187 F HN -0.328 nan 8.300 nan 0.000 0.443 4188 P HA 0.078 nan 4.420 nan 0.000 0.282 4188 P C -0.830 176.228 177.300 -0.402 0.000 1.286 4188 P CA -0.215 62.625 63.100 -0.433 0.000 0.777 4188 P CB 0.883 31.987 31.700 -0.992 0.000 1.184 4189 E N -0.163 119.893 120.200 -0.240 0.000 2.314 4189 E HA 0.146 4.496 4.350 0.000 0.000 0.262 4189 E C -1.736 174.962 176.600 0.163 0.000 1.093 4189 E CA -1.657 54.759 56.400 0.026 0.000 0.908 4189 E CB -0.583 29.190 29.700 0.122 0.000 1.091 4189 E HN 0.279 nan 8.360 nan 0.000 0.425 4190 P HA -0.237 nan 4.420 nan 0.000 0.208 4190 P C -0.385 177.048 177.300 0.221 0.000 0.999 4190 P CA 1.493 64.695 63.100 0.170 0.000 0.988 4190 P CB 0.161 31.937 31.700 0.126 0.000 0.745 4191 E N -0.436 119.857 120.200 0.155 0.000 2.052 4191 E HA 0.259 4.609 4.350 0.000 0.000 0.283 4191 E C -0.196 176.486 176.600 0.136 0.000 1.071 4191 E CA -0.347 56.109 56.400 0.094 0.000 0.851 4191 E CB -0.030 29.690 29.700 0.033 0.000 1.066 4191 E HN 0.170 nan 8.360 nan 0.000 0.396 4192 F N 0.285 120.241 119.950 0.010 0.000 2.790 4192 F HA 0.787 5.314 4.527 0.000 0.000 0.386 4192 F C -0.183 175.623 175.800 0.009 0.000 1.206 4192 F CA -0.812 57.194 58.000 0.010 0.000 1.109 4192 F CB 1.492 40.489 39.000 -0.005 0.000 1.469 4192 F HN 0.025 nan 8.300 nan 0.000 0.513 4193 T N -0.608 114.085 114.554 0.231 0.000 2.894 4193 T HA 0.229 4.579 4.350 0.000 0.000 0.309 4193 T C -0.044 174.852 174.700 0.326 0.000 1.208 4193 T CA -0.469 61.688 62.100 0.095 0.000 1.016 4193 T CB 2.125 71.028 68.868 0.058 0.000 1.192 4193 T HN 0.767 nan 8.240 nan 0.000 0.491 4194 Q N 0.742 120.648 119.800 0.177 0.000 2.172 4194 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 4194 Q C 2.160 178.106 176.000 -0.089 0.000 0.964 4194 Q CA 1.057 56.952 55.803 0.153 0.000 0.855 4194 Q CB -0.042 28.766 28.738 0.117 0.000 0.918 4194 Q HN 0.600 nan 8.270 nan 0.000 0.444 4195 S N 0.640 116.147 115.700 -0.323 0.000 2.356 4195 S HA -0.131 4.339 4.470 0.000 0.000 0.223 4195 S C 1.848 176.420 174.600 -0.046 0.000 1.032 4195 S CA 1.007 58.949 58.200 -0.431 0.000 1.005 4195 S CB 0.126 63.135 63.200 -0.319 0.000 0.867 4195 S HN 0.144 nan 8.310 nan 0.000 0.449 4196 K N 0.008 120.406 120.400 -0.004 0.000 2.062 4196 K HA -0.026 4.294 4.320 0.000 0.000 0.205 4196 K C 1.949 178.505 176.600 -0.072 0.000 1.051 4196 K CA 1.210 57.489 56.287 -0.013 0.000 0.941 4196 K CB -0.913 31.620 32.500 0.055 0.000 0.719 4196 K HN 0.605 nan 8.250 nan 0.000 0.440 4197 Y N 1.854 122.105 120.300 -0.082 0.000 2.181 4197 Y HA -0.122 4.428 4.550 0.000 0.000 0.288 4197 Y C 1.799 177.561 175.900 -0.230 0.000 1.146 4197 Y CA 1.318 59.341 58.100 -0.129 0.000 1.164 4197 Y CB -0.328 38.091 38.460 -0.069 0.000 0.982 4197 Y HN -0.086 nan 8.280 nan 0.000 0.515 4198 L N 0.427 121.532 121.223 -0.198 0.000 2.675 4198 L HA -0.153 4.188 4.340 0.000 0.000 0.238 4198 L C 1.904 178.341 176.870 -0.722 0.000 1.155 4198 L CA 0.273 54.956 54.840 -0.262 0.000 0.881 4198 L CB -0.460 41.777 42.059 0.298 0.000 1.008 4198 L HN 0.373 nan 8.230 nan 0.000 0.443 4199 M N 0.045 119.075 119.600 -0.950 0.000 2.632 4199 M HA -0.114 4.366 4.480 0.000 0.000 0.256 4199 M C 2.109 178.004 176.300 -0.674 0.000 1.080 4199 M CA 1.276 55.961 55.300 -1.026 0.000 1.084 4199 M CB -0.402 31.807 32.600 -0.653 0.000 1.439 4199 M HN 0.437 nan 8.290 nan 0.000 0.509 4200 I N -3.133 116.945 120.570 -0.820 0.000 3.083 4200 I HA -0.194 3.976 4.170 0.000 0.000 0.273 4200 I C 0.623 176.238 176.117 -0.837 0.000 1.297 4200 I CA 1.289 62.037 61.300 -0.921 0.000 1.452 4200 I CB -0.534 36.612 38.000 -1.423 0.000 1.078 4200 I HN 0.134 nan 8.210 nan 0.000 0.484 4201 Y N 0.746 120.850 120.300 -0.326 0.000 2.612 4201 Y HA 0.312 4.862 4.550 0.000 0.000 0.250 4201 Y C 2.042 177.940 175.900 -0.003 0.000 1.175 4201 Y CA -0.658 57.365 58.100 -0.129 0.000 1.205 4201 Y CB -0.177 38.250 38.460 -0.054 0.000 1.201 4201 Y HN 0.056 nan 8.280 nan 0.000 0.532 4202 K N 1.275 121.718 120.400 0.072 0.000 2.103 4202 K HA -0.161 4.160 4.320 0.000 0.000 0.204 4202 K C 0.846 177.518 176.600 0.120 0.000 1.052 4202 K CA 1.930 58.323 56.287 0.175 0.000 0.945 4202 K CB -0.032 32.540 32.500 0.120 0.000 0.722 4202 K HN 0.469 nan 8.250 nan 0.000 0.443 4203 D N -0.207 120.221 120.400 0.046 0.000 2.392 4203 D HA -0.173 4.467 4.640 0.000 0.000 0.228 4203 D C 0.100 176.435 176.300 0.058 0.000 1.003 4203 D CA 0.423 54.443 54.000 0.033 0.000 0.917 4203 D CB -0.623 40.158 40.800 -0.031 0.000 0.890 4203 D HN 0.233 nan 8.370 nan 0.000 0.532 4204 N N 0.067 118.821 118.700 0.089 0.000 2.699 4204 N HA -0.285 4.455 4.740 0.000 0.000 0.256 4204 N C -1.098 174.454 175.510 0.070 0.000 0.993 4204 N CA 0.739 53.845 53.050 0.093 0.000 0.759 4204 N CB -0.843 37.714 38.487 0.117 0.000 0.906 4204 N HN 0.518 nan 8.380 nan 0.000 0.541 4205 E N 0.390 120.606 120.200 0.027 0.000 2.180 4205 E HA 0.297 4.647 4.350 0.000 0.000 0.283 4205 E C 0.215 176.817 176.600 0.004 0.000 1.061 4205 E CA -0.218 56.169 56.400 -0.021 0.000 0.861 4205 E CB 0.534 30.138 29.700 -0.161 0.000 1.056 4205 E HN 0.360 nan 8.360 nan 0.000 0.407 4206 T N 2.095 116.667 114.554 0.030 0.000 2.952 4206 T HA 0.711 5.061 4.350 0.000 0.000 0.286 4206 T C -0.076 174.655 174.700 0.052 0.000 1.024 4206 T CA -0.848 61.274 62.100 0.037 0.000 1.029 4206 T CB 0.648 69.547 68.868 0.052 0.000 1.094 4206 T HN 0.366 nan 8.240 nan 0.000 0.515 4207 L N 0.404 121.660 121.223 0.056 0.000 2.341 4207 L HA 0.534 4.874 4.340 0.000 0.000 0.254 4207 L C -0.965 175.941 176.870 0.060 0.000 1.040 4207 L CA -1.347 53.541 54.840 0.079 0.000 0.837 4207 L CB 2.064 44.196 42.059 0.122 0.000 1.425 4207 L HN 0.719 nan 8.230 nan 0.000 0.414 4208 D N -0.444 119.992 120.400 0.060 0.000 2.336 4208 D HA 0.111 4.751 4.640 0.000 0.000 0.249 4208 D C 1.150 177.476 176.300 0.043 0.000 1.213 4208 D CA -0.088 53.937 54.000 0.043 0.000 0.870 4208 D CB 1.181 42.003 40.800 0.038 0.000 1.076 4208 D HN 0.554 nan 8.370 nan 0.000 0.483 4209 S N 2.977 118.696 115.700 0.032 0.000 2.484 4209 S HA -0.290 4.180 4.470 0.000 0.000 0.250 4209 S C 1.497 176.112 174.600 0.025 0.000 0.995 4209 S CA 1.215 59.433 58.200 0.030 0.000 0.967 4209 S CB -0.220 62.989 63.200 0.016 0.000 0.752 4209 S HN 0.617 nan 8.310 nan 0.000 0.517 4210 N N 1.074 119.787 118.700 0.021 0.000 2.463 4210 N HA 0.008 4.748 4.740 0.000 0.000 0.183 4210 N C 1.432 176.949 175.510 0.011 0.000 1.064 4210 N CA 1.167 54.225 53.050 0.013 0.000 0.879 4210 N CB 0.064 38.558 38.487 0.012 0.000 1.148 4210 N HN 0.533 nan 8.380 nan 0.000 0.451 4211 T N -2.439 112.126 114.554 0.019 0.000 3.188 4211 T HA 0.341 4.691 4.350 0.000 0.000 0.250 4211 T C 0.204 174.916 174.700 0.021 0.000 1.077 4211 T CA -0.399 61.711 62.100 0.017 0.000 0.967 4211 T CB -0.172 68.709 68.868 0.021 0.000 1.006 4211 T HN -0.113 nan 8.240 nan 0.000 0.552 4212 S N 1.018 116.735 115.700 0.028 0.000 2.681 4212 S HA 0.633 5.103 4.470 0.000 0.000 0.299 4212 S C -0.540 174.059 174.600 -0.002 0.000 1.113 4212 S CA -0.870 57.351 58.200 0.036 0.000 1.013 4212 S CB 1.881 65.137 63.200 0.092 0.000 1.076 4212 S HN 0.531 nan 8.310 nan 0.000 0.534 4213 Q N 0.487 120.269 119.800 -0.030 0.000 2.451 4213 Q HA 0.668 5.008 4.340 0.000 0.000 0.281 4213 Q C -1.333 174.561 176.000 -0.177 0.000 1.099 4213 Q CA -0.628 55.117 55.803 -0.097 0.000 0.806 4213 Q CB 2.254 30.933 28.738 -0.099 0.000 1.419 4213 Q HN 0.536 nan 8.270 nan 0.000 0.427 4214 I N 1.079 121.491 120.570 -0.263 0.000 2.499 4214 I HA 0.347 4.517 4.170 0.000 0.000 0.288 4214 I C -0.954 174.914 176.117 -0.415 0.000 1.048 4214 I CA -0.509 60.541 61.300 -0.417 0.000 1.062 4214 I CB 1.989 39.715 38.000 -0.456 0.000 1.238 4214 I HN 0.473 nan 8.210 nan 0.000 0.426 4215 E N 5.939 125.879 120.200 -0.434 0.000 2.218 4215 E HA 0.499 4.849 4.350 0.000 0.000 0.263 4215 E C -1.316 174.896 176.600 -0.646 0.000 0.879 4215 E CA -0.743 55.338 56.400 -0.533 0.000 0.762 4215 E CB 3.245 32.676 29.700 -0.448 0.000 1.166 4215 E HN 0.218 nan 8.360 nan 0.000 0.415 4216 V N 3.830 123.312 119.914 -0.719 0.000 2.357 4216 V HA 0.265 4.385 4.120 0.000 0.000 0.284 4216 V C -1.118 174.475 176.094 -0.835 0.000 1.018 4216 V CA -0.734 61.182 62.300 -0.639 0.000 0.841 4216 V CB 0.181 31.805 31.823 -0.332 0.000 0.991 4216 V HN 0.581 nan 8.190 nan 0.000 0.437 4217 Y N 5.460 125.298 120.300 -0.770 0.000 2.369 4217 Y HA 0.645 5.196 4.550 0.000 0.000 0.337 4217 Y C 0.133 175.690 175.900 -0.571 0.000 0.961 4217 Y CA -0.499 57.184 58.100 -0.695 0.000 1.186 4217 Y CB 1.122 39.023 38.460 -0.933 0.000 1.139 4217 Y HN 0.434 nan 8.280 nan 0.000 0.494 4218 L N 2.650 123.756 121.223 -0.195 0.000 2.304 4218 L HA 0.817 5.158 4.340 0.000 0.000 0.268 4218 L C 0.198 177.109 176.870 0.068 0.000 1.010 4218 L CA -0.934 53.847 54.840 -0.097 0.000 0.813 4218 L CB 2.381 44.330 42.059 -0.183 0.000 1.315 4218 L HN 0.639 nan 8.230 nan 0.000 0.445 4219 T N -2.624 112.049 114.554 0.198 0.000 2.864 4219 T HA 0.648 4.999 4.350 0.000 0.000 0.299 4219 T C -0.512 174.346 174.700 0.263 0.000 1.166 4219 T CA -0.527 61.685 62.100 0.187 0.000 1.007 4219 T CB 2.203 71.152 68.868 0.134 0.000 1.219 4219 T HN 0.530 nan 8.240 nan 0.000 0.506 4220 T N 0.000 114.630 114.554 0.126 0.000 3.816 4220 T HA 0.000 4.350 4.350 0.000 0.000 0.228 4220 T CA 0.000 62.112 62.100 0.020 0.000 1.349 4220 T CB 0.000 68.835 68.868 -0.054 0.000 0.612 4220 T HN 0.000 nan 8.240 nan 0.000 0.658