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 1uup_1_D DATA FIRST_RESID 4001 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYLTDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDSN TSQIEVYLTT K 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 4001 Q C 0.000 175.988 176.000 -0.019 0.000 1.003 4001 Q CA 0.000 55.781 55.803 -0.038 0.000 1.022 4001 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 4002 Q N -0.553 119.243 119.800 -0.007 0.000 2.302 4002 Q HA 0.094 4.411 4.340 -0.038 0.000 0.202 4002 Q C -0.301 175.726 176.000 0.046 0.000 0.936 4002 Q CA 0.418 56.258 55.803 0.061 0.000 0.886 4002 Q CB 0.430 29.220 28.738 0.086 0.000 0.986 4002 Q HN 0.331 nan 8.270 nan 0.000 0.487 4003 D N 3.529 123.838 120.400 -0.150 0.000 2.341 4003 D HA 0.218 4.835 4.640 -0.038 0.000 0.245 4003 D C -2.126 173.805 176.300 -0.614 0.000 1.106 4003 D CA -1.760 51.951 54.000 -0.481 0.000 0.905 4003 D CB 0.839 41.387 40.800 -0.419 0.000 1.202 4003 D HN 0.140 nan 8.370 nan 0.000 0.426 4004 P HA 0.111 nan 4.420 nan 0.000 0.273 4004 P C -0.777 176.172 177.300 -0.585 0.000 1.250 4004 P CA -0.305 62.227 63.100 -0.946 0.000 0.793 4004 P CB 0.701 31.398 31.700 -1.671 0.000 1.011 4005 D N -1.929 118.250 120.400 -0.369 0.000 2.490 4005 D HA 0.378 4.995 4.640 -0.038 0.000 0.232 4005 D C -2.285 173.917 176.300 -0.164 0.000 1.053 4005 D CA -2.207 51.655 54.000 -0.229 0.000 0.914 4005 D CB 0.356 41.066 40.800 -0.149 0.000 1.431 4005 D HN -0.027 nan 8.370 nan 0.000 0.483 4006 P HA -0.317 nan 4.420 nan 0.000 0.222 4006 P C 1.363 178.644 177.300 -0.031 0.000 1.159 4006 P CA 2.812 65.883 63.100 -0.048 0.000 0.920 4006 P CB -0.054 31.628 31.700 -0.030 0.000 0.793 4007 S N -1.480 114.201 115.700 -0.031 0.000 2.402 4007 S HA -0.215 4.233 4.470 -0.038 0.000 0.229 4007 S C 2.052 176.649 174.600 -0.005 0.000 1.021 4007 S CA 1.031 59.227 58.200 -0.007 0.000 0.974 4007 S CB -1.170 62.027 63.200 -0.005 0.000 0.800 4007 S HN 0.229 nan 8.310 nan 0.000 0.484 4008 Q N 0.443 120.218 119.800 -0.042 0.000 2.167 4008 Q HA 0.143 4.461 4.340 -0.038 0.000 0.202 4008 Q C 0.186 176.147 176.000 -0.065 0.000 0.970 4008 Q CA 0.596 56.375 55.803 -0.040 0.000 0.855 4008 Q CB -0.284 28.407 28.738 -0.079 0.000 0.911 4008 Q HN 0.573 nan 8.270 nan 0.000 0.438 4009 L N 1.707 122.884 121.223 -0.077 0.000 2.397 4009 L HA 0.088 4.405 4.340 -0.038 0.000 0.271 4009 L C 0.083 176.982 176.870 0.049 0.000 1.148 4009 L CA -0.598 54.212 54.840 -0.049 0.000 0.825 4009 L CB 0.468 42.540 42.059 0.021 0.000 1.117 4009 L HN 0.187 nan 8.230 nan 0.000 0.456 4010 H N 3.255 122.460 119.070 0.226 0.000 2.732 4010 H HA 0.249 4.783 4.556 -0.037 0.000 0.351 4010 H C -0.199 175.217 175.328 0.145 0.000 1.090 4010 H CA -0.074 56.093 56.048 0.198 0.000 1.431 4010 H CB 0.508 30.427 29.762 0.262 0.000 1.447 4010 H HN 0.382 nan 8.280 nan 0.000 0.582 4011 R N 1.305 121.908 120.500 0.171 0.000 2.265 4011 R HA 0.101 4.418 4.340 -0.038 0.000 0.319 4011 R C 1.161 177.370 176.300 -0.151 0.000 1.006 4011 R CA -0.237 55.855 56.100 -0.012 0.000 0.880 4011 R CB 0.976 31.279 30.300 0.005 0.000 1.077 4011 R HN 0.722 nan 8.270 nan 0.000 0.454 4012 S N 0.870 116.260 115.700 -0.516 0.000 2.442 4012 S HA -0.169 4.279 4.470 -0.038 0.000 0.236 4012 S C 1.684 176.165 174.600 -0.198 0.000 1.007 4012 S CA 1.358 59.218 58.200 -0.567 0.000 0.965 4012 S CB -0.109 62.429 63.200 -1.104 0.000 0.773 4012 S HN 0.669 nan 8.310 nan 0.000 0.504 4013 S N 0.625 116.239 115.700 -0.143 0.000 2.603 4013 S HA 0.191 4.638 4.470 -0.038 0.000 0.229 4013 S C 1.105 175.696 174.600 -0.016 0.000 0.972 4013 S CA 0.145 58.309 58.200 -0.060 0.000 0.935 4013 S CB -0.370 62.801 63.200 -0.049 0.000 0.769 4013 S HN 0.409 nan 8.310 nan 0.000 0.536 4014 L N 0.962 122.184 121.223 -0.003 0.000 2.766 4014 L HA 0.443 4.760 4.340 -0.038 0.000 0.242 4014 L C 0.071 176.976 176.870 0.058 0.000 1.136 4014 L CA 0.078 54.936 54.840 0.030 0.000 0.933 4014 L CB 0.366 42.450 42.059 0.041 0.000 1.241 4014 L HN 0.123 nan 8.230 nan 0.000 0.522 4015 V N 0.559 120.514 119.914 0.068 0.000 2.498 4015 V HA 0.194 4.292 4.120 -0.038 0.000 0.279 4015 V C 0.466 176.656 176.094 0.159 0.000 1.048 4015 V CA -0.715 61.670 62.300 0.142 0.000 0.967 4015 V CB 1.254 33.172 31.823 0.159 0.000 0.988 4015 V HN 0.168 nan 8.190 nan 0.000 0.473 4016 K N 4.348 124.858 120.400 0.184 0.000 2.211 4016 K HA 0.351 4.648 4.320 -0.038 0.000 0.275 4016 K C 0.134 176.831 176.600 0.161 0.000 1.024 4016 K CA -0.394 55.967 56.287 0.124 0.000 0.887 4016 K CB 0.454 32.989 32.500 0.058 0.000 1.084 4016 K HN 0.723 nan 8.250 nan 0.000 0.463 4017 N N 2.303 121.087 118.700 0.140 0.000 2.758 4017 N HA -0.190 4.527 4.740 -0.038 0.000 0.248 4017 N C 0.285 175.988 175.510 0.322 0.000 1.076 4017 N CA 0.246 53.392 53.050 0.160 0.000 0.696 4017 N CB -0.947 37.568 38.487 0.047 0.000 0.979 4017 N HN 0.505 nan 8.380 nan 0.000 0.550 4018 L N 1.149 122.555 121.223 0.305 0.000 2.642 4018 L HA -0.115 4.202 4.340 -0.038 0.000 0.236 4018 L C 2.481 179.503 176.870 0.254 0.000 1.169 4018 L CA 1.545 56.566 54.840 0.302 0.000 0.851 4018 L CB -0.074 42.125 42.059 0.233 0.000 0.968 4018 L HN 0.305 nan 8.230 nan 0.000 0.453 4019 Q N -1.460 118.494 119.800 0.257 0.000 2.297 4019 Q HA -0.157 4.160 4.340 -0.038 0.000 0.204 4019 Q C 1.254 177.518 176.000 0.439 0.000 0.962 4019 Q CA 1.203 57.162 55.803 0.260 0.000 0.879 4019 Q CB -0.729 28.170 28.738 0.268 0.000 0.947 4019 Q HN 0.538 nan 8.270 nan 0.000 0.462 4020 N N 1.271 120.239 118.700 0.446 0.000 2.166 4020 N HA -0.067 4.650 4.740 -0.038 0.000 0.186 4020 N C 1.849 177.559 175.510 0.333 0.000 1.019 4020 N CA 1.099 54.424 53.050 0.459 0.000 0.856 4020 N CB -0.087 38.640 38.487 0.400 0.000 0.993 4020 N HN 0.244 nan 8.380 nan 0.000 0.426 4021 I N 0.579 121.249 120.570 0.166 0.000 2.315 4021 I HA -0.241 3.906 4.170 -0.038 0.000 0.248 4021 I C 2.217 178.216 176.117 -0.197 0.000 1.117 4021 I CA 0.783 62.004 61.300 -0.132 0.000 1.404 4021 I CB -1.233 36.466 38.000 -0.502 0.000 1.071 4021 I HN 0.116 nan 8.210 nan 0.000 0.419 4022 Y N 1.717 121.848 120.300 -0.282 0.000 2.097 4022 Y HA -0.283 4.243 4.550 -0.039 0.000 0.282 4022 Y C 2.433 178.250 175.900 -0.139 0.000 1.152 4022 Y CA 1.742 59.683 58.100 -0.265 0.000 1.136 4022 Y CB -0.912 37.395 38.460 -0.255 0.000 0.975 4022 Y HN 0.015 nan 8.280 nan 0.000 0.498 4023 F N -0.168 119.760 119.950 -0.036 0.000 2.333 4023 F HA -0.189 4.316 4.527 -0.037 0.000 0.300 4023 F C 2.123 177.877 175.800 -0.075 0.000 1.083 4023 F CA 1.002 58.943 58.000 -0.097 0.000 1.395 4023 F CB -0.346 38.710 39.000 0.093 0.000 1.056 4023 F HN 0.098 nan 8.300 nan 0.000 0.529 4024 L N -1.829 119.451 121.223 0.096 0.000 2.109 4024 L HA -0.187 4.130 4.340 -0.038 0.000 0.207 4024 L C 1.622 178.396 176.870 -0.161 0.000 1.086 4024 L CA 1.284 56.099 54.840 -0.041 0.000 0.760 4024 L CB -0.511 41.474 42.059 -0.124 0.000 0.910 4024 L HN 0.144 nan 8.230 nan 0.000 0.437 4025 Y N -1.376 118.957 120.300 0.054 0.000 2.478 4025 Y HA -0.027 4.501 4.550 -0.036 0.000 0.261 4025 Y C 2.341 178.299 175.900 0.096 0.000 1.127 4025 Y CA 0.126 58.341 58.100 0.191 0.000 1.288 4025 Y CB 0.206 38.740 38.460 0.124 0.000 1.084 4025 Y HN 0.089 nan 8.280 nan 0.000 0.530 4026 E N 0.890 121.064 120.200 -0.044 0.000 2.122 4026 E HA 0.080 4.407 4.350 -0.038 0.000 0.190 4026 E C 1.413 178.029 176.600 0.026 0.000 0.977 4026 E CA 0.632 56.934 56.400 -0.164 0.000 0.820 4026 E CB -0.316 28.956 29.700 -0.713 0.000 0.770 4026 E HN 0.232 nan 8.360 nan 0.000 0.462 4027 G N 0.245 109.085 108.800 0.067 0.000 2.599 4027 G HA2 0.134 4.071 3.960 -0.038 0.000 0.264 4027 G HA3 0.134 4.071 3.960 -0.038 0.000 0.264 4027 G C -0.424 174.550 174.900 0.124 0.000 1.200 4027 G CA -0.480 44.684 45.100 0.106 0.000 0.896 4027 G HN 0.075 nan 8.290 nan 0.000 0.536 4028 D N 0.751 121.192 120.400 0.068 0.000 2.382 4028 D HA 0.221 4.838 4.640 -0.038 0.000 0.240 4028 D C -1.561 174.615 176.300 -0.206 0.000 1.146 4028 D CA -0.155 53.842 54.000 -0.006 0.000 0.897 4028 D CB 1.234 42.029 40.800 -0.008 0.000 1.197 4028 D HN 0.141 nan 8.370 nan 0.000 0.432 4029 P HA 0.184 nan 4.420 nan 0.000 0.281 4029 P C -0.677 176.335 177.300 -0.480 0.000 1.264 4029 P CA -0.597 62.103 63.100 -0.667 0.000 0.824 4029 P CB 1.038 32.074 31.700 -1.107 0.000 1.092 4030 V N 1.698 121.345 119.914 -0.445 0.000 2.408 4030 V HA 0.320 4.417 4.120 -0.038 0.000 0.267 4030 V C 0.792 176.609 176.094 -0.462 0.000 1.047 4030 V CA 0.245 62.354 62.300 -0.319 0.000 0.937 4030 V CB 0.285 31.961 31.823 -0.246 0.000 0.999 4030 V HN 0.820 nan 8.190 nan 0.000 0.472 4031 T N 1.849 116.082 114.554 -0.535 0.000 2.886 4031 T HA 0.689 5.016 4.350 -0.038 0.000 0.292 4031 T C -0.921 173.390 174.700 -0.650 0.000 1.012 4031 T CA -0.731 61.061 62.100 -0.513 0.000 0.982 4031 T CB 1.862 70.449 68.868 -0.469 0.000 1.018 4031 T HN 0.641 nan 8.240 nan 0.000 0.451 4032 H N 1.046 120.067 119.070 -0.083 0.000 3.046 4032 H HA 0.443 4.977 4.556 -0.038 0.000 0.363 4032 H C -1.038 174.289 175.328 -0.001 0.000 1.203 4032 H CA -0.671 55.353 56.048 -0.040 0.000 1.169 4032 H CB 2.292 32.019 29.762 -0.058 0.000 1.851 4032 H HN 0.631 nan 8.280 nan 0.000 0.546 4033 E N 1.366 121.650 120.200 0.139 0.000 2.171 4033 E HA 0.106 4.433 4.350 -0.038 0.000 0.271 4033 E C 0.101 176.724 176.600 0.037 0.000 0.916 4033 E CA -0.546 55.932 56.400 0.130 0.000 0.774 4033 E CB 1.747 31.520 29.700 0.121 0.000 1.128 4033 E HN 0.736 nan 8.360 nan 0.000 0.403 4034 N N 1.172 119.860 118.700 -0.020 0.000 2.671 4034 N HA -0.216 4.502 4.740 -0.038 0.000 0.261 4034 N C -0.569 174.895 175.510 -0.078 0.000 1.053 4034 N CA 0.235 53.130 53.050 -0.258 0.000 0.732 4034 N CB -0.635 37.464 38.487 -0.647 0.000 0.887 4034 N HN 0.244 nan 8.380 nan 0.000 0.546 4035 V N -1.712 118.220 119.914 0.030 0.000 3.019 4035 V HA 0.743 4.840 4.120 -0.038 0.000 0.317 4035 V C -0.093 176.136 176.094 0.224 0.000 1.094 4035 V CA -0.820 61.545 62.300 0.109 0.000 1.000 4035 V CB 2.054 33.958 31.823 0.135 0.000 1.060 4035 V HN 0.162 nan 8.190 nan 0.000 0.443 4036 K N 1.492 122.013 120.400 0.202 0.000 2.378 4036 K HA 0.568 4.865 4.320 -0.038 0.000 0.252 4036 K C -0.284 176.204 176.600 -0.187 0.000 0.931 4036 K CA -0.372 55.980 56.287 0.110 0.000 0.794 4036 K CB 2.068 34.584 32.500 0.028 0.000 1.181 4036 K HN 1.003 nan 8.250 nan 0.000 0.425 4037 S N 0.540 115.933 115.700 -0.511 0.000 2.552 4037 S HA 0.001 4.448 4.470 -0.038 0.000 0.289 4037 S C 0.715 175.060 174.600 -0.426 0.000 1.304 4037 S CA -0.658 56.973 58.200 -0.948 0.000 1.063 4037 S CB 1.218 64.026 63.200 -0.653 0.000 0.848 4037 S HN 0.508 nan 8.310 nan 0.000 0.499 4038 V N 1.225 120.912 119.914 -0.377 0.000 3.570 4038 V HA 0.277 4.375 4.120 -0.038 0.000 0.257 4038 V C -0.048 175.951 176.094 -0.159 0.000 1.272 4038 V CA 1.176 63.357 62.300 -0.198 0.000 1.079 4038 V CB -0.046 31.692 31.823 -0.140 0.000 0.829 4038 V HN 1.036 nan 8.190 nan 0.000 0.454 4039 D N -1.007 119.281 120.400 -0.186 0.000 2.677 4039 D HA 0.414 5.031 4.640 -0.038 0.000 0.298 4039 D C -1.269 174.953 176.300 -0.130 0.000 1.250 4039 D CA -0.378 53.545 54.000 -0.128 0.000 0.888 4039 D CB 1.919 42.662 40.800 -0.095 0.000 1.397 4039 D HN 0.176 nan 8.370 nan 0.000 0.461 4040 Q N 0.861 120.602 119.800 -0.098 0.000 2.309 4040 Q HA 0.377 4.695 4.340 -0.038 0.000 0.273 4040 Q C -0.936 175.008 176.000 -0.095 0.000 1.040 4040 Q CA -0.586 55.159 55.803 -0.096 0.000 0.834 4040 Q CB 2.189 30.877 28.738 -0.083 0.000 1.345 4040 Q HN 0.421 nan 8.270 nan 0.000 0.414 4041 L N 3.604 124.758 121.223 -0.115 0.000 2.185 4041 L HA 0.417 4.734 4.340 -0.038 0.000 0.198 4041 L C -0.408 176.377 176.870 -0.142 0.000 1.079 4041 L CA 1.276 56.043 54.840 -0.121 0.000 0.780 4041 L CB 0.425 42.400 42.059 -0.140 0.000 0.955 4041 L HN 0.587 nan 8.230 nan 0.000 0.462 4042 L N -1.505 119.590 121.223 -0.213 0.000 2.303 4042 L HA 0.326 4.643 4.340 -0.038 0.000 0.266 4042 L C 1.443 178.156 176.870 -0.260 0.000 1.011 4042 L CA -0.531 54.147 54.840 -0.271 0.000 0.818 4042 L CB 1.742 43.513 42.059 -0.480 0.000 1.326 4042 L HN -0.173 nan 8.230 nan 0.000 0.435 4043 S N -0.991 114.602 115.700 -0.179 0.000 2.469 4043 S HA -0.126 4.321 4.470 -0.038 0.000 0.238 4043 S C 1.149 175.735 174.600 -0.022 0.000 0.998 4043 S CA 0.884 59.041 58.200 -0.071 0.000 0.957 4043 S CB -0.432 62.769 63.200 0.001 0.000 0.764 4043 S HN 0.685 nan 8.310 nan 0.000 0.514 4044 H N 0.471 119.549 119.070 0.013 0.000 2.505 4044 H HA 0.385 4.918 4.556 -0.038 0.000 0.286 4044 H C -0.549 174.801 175.328 0.036 0.000 1.072 4044 H CA -0.198 55.869 56.048 0.030 0.000 1.141 4044 H CB -0.209 29.574 29.762 0.035 0.000 1.550 4044 H HN 0.459 nan 8.280 nan 0.000 0.547 4045 D N 0.533 120.884 120.400 -0.081 0.000 2.566 4045 D HA 0.587 5.204 4.640 -0.038 0.000 0.254 4045 D C -0.774 175.517 176.300 -0.015 0.000 1.090 4045 D CA -0.861 53.122 54.000 -0.029 0.000 1.034 4045 D CB 1.951 42.683 40.800 -0.113 0.000 1.434 4045 D HN 0.133 nan 8.370 nan 0.000 0.509 4046 L N -0.450 120.784 121.223 0.018 0.000 2.472 4046 L HA 0.543 4.860 4.340 -0.038 0.000 0.260 4046 L C -1.016 175.856 176.870 0.004 0.000 0.963 4046 L CA -0.967 53.873 54.840 0.001 0.000 0.829 4046 L CB 2.158 44.278 42.059 0.100 0.000 1.348 4046 L HN 0.433 nan 8.230 nan 0.000 0.408 4047 I N 1.306 121.793 120.570 -0.139 0.000 2.474 4047 I HA 0.456 4.604 4.170 -0.038 0.000 0.294 4047 I C -1.233 174.727 176.117 -0.262 0.000 1.005 4047 I CA -0.532 60.715 61.300 -0.087 0.000 1.113 4047 I CB 1.725 39.671 38.000 -0.090 0.000 1.289 4047 I HN 0.313 nan 8.210 nan 0.000 0.436 4048 Y N 2.828 123.081 120.300 -0.079 0.000 2.468 4048 Y HA 0.331 4.859 4.550 -0.037 0.000 0.342 4048 Y C 0.157 176.008 175.900 -0.081 0.000 1.021 4048 Y CA -1.054 56.995 58.100 -0.084 0.000 1.079 4048 Y CB 1.401 39.793 38.460 -0.113 0.000 1.226 4048 Y HN 0.445 nan 8.280 nan 0.000 0.460 4049 N N 2.403 121.122 118.700 0.032 0.000 3.083 4049 N HA 0.407 5.125 4.740 -0.038 0.000 0.260 4049 N C -1.489 174.005 175.510 -0.027 0.000 1.163 4049 N CA -0.249 52.801 53.050 -0.001 0.000 1.060 4049 N CB -0.022 38.452 38.487 -0.023 0.000 1.345 4049 N HN 0.469 nan 8.380 nan 0.000 0.515 4050 V N -1.124 118.752 119.914 -0.062 0.000 3.126 4050 V HA 0.809 4.906 4.120 -0.038 0.000 0.314 4050 V C -0.108 175.906 176.094 -0.133 0.000 1.138 4050 V CA -0.844 61.326 62.300 -0.217 0.000 1.034 4050 V CB 1.791 33.165 31.823 -0.749 0.000 1.075 4050 V HN 0.234 nan 8.190 nan 0.000 0.442 4051 S N -0.188 115.423 115.700 -0.148 0.000 2.548 4051 S HA 0.952 5.400 4.470 -0.038 0.000 0.286 4051 S C -0.020 174.293 174.600 -0.477 0.000 1.098 4051 S CA -0.042 57.948 58.200 -0.350 0.000 0.930 4051 S CB 1.755 64.826 63.200 -0.214 0.000 1.070 4051 S HN 1.538 nan 8.310 nan 0.000 0.480 4052 G N 0.802 108.902 108.800 -1.166 0.000 2.798 4052 G HA2 0.602 4.539 3.960 -0.038 0.000 0.286 4052 G HA3 0.602 4.539 3.960 -0.038 0.000 0.286 4052 G C -2.556 172.102 174.900 -0.404 0.000 1.389 4052 G CA -1.523 43.153 45.100 -0.706 0.000 0.894 4052 G HN 0.434 nan 8.290 nan 0.000 0.488 4053 P HA -0.074 nan 4.420 nan 0.000 0.217 4053 P C 0.727 177.993 177.300 -0.058 0.000 1.148 4053 P CA 1.146 64.203 63.100 -0.071 0.000 0.834 4053 P CB 0.290 31.983 31.700 -0.013 0.000 0.783 4054 N N -2.373 116.334 118.700 0.013 0.000 2.299 4054 N HA 0.139 4.856 4.740 -0.038 0.000 0.246 4054 N C -0.460 175.173 175.510 0.205 0.000 1.254 4054 N CA -0.108 52.975 53.050 0.056 0.000 0.879 4054 N CB 0.592 39.060 38.487 -0.031 0.000 1.214 4054 N HN 0.320 nan 8.380 nan 0.000 0.510 4055 Y N -1.470 118.874 120.300 0.074 0.000 2.604 4055 Y HA 0.386 4.913 4.550 -0.038 0.000 0.331 4055 Y C -0.738 175.185 175.900 0.039 0.000 1.158 4055 Y CA -1.136 57.012 58.100 0.079 0.000 1.056 4055 Y CB 0.725 39.262 38.460 0.128 0.000 1.330 4055 Y HN -0.181 nan 8.280 nan 0.000 0.457 4056 D N 0.430 120.886 120.400 0.093 0.000 2.500 4056 D HA 0.217 4.835 4.640 -0.038 0.000 0.217 4056 D C -0.619 175.742 176.300 0.102 0.000 1.159 4056 D CA -0.155 53.852 54.000 0.011 0.000 0.828 4056 D CB 0.982 41.774 40.800 -0.014 0.000 1.039 4056 D HN 0.542 nan 8.370 nan 0.000 0.512 4057 K N 0.575 121.106 120.400 0.217 0.000 2.501 4057 K HA 0.480 4.777 4.320 -0.038 0.000 0.252 4057 K C -1.829 174.844 176.600 0.122 0.000 0.934 4057 K CA -0.881 55.486 56.287 0.134 0.000 0.797 4057 K CB 3.026 35.564 32.500 0.063 0.000 1.270 4057 K HN -0.074 nan 8.250 nan 0.000 0.431 4058 L N 2.288 123.537 121.223 0.042 0.000 2.381 4058 L HA 0.455 4.772 4.340 -0.038 0.000 0.274 4058 L C -1.292 175.540 176.870 -0.063 0.000 0.988 4058 L CA -0.250 54.524 54.840 -0.110 0.000 0.824 4058 L CB 1.490 43.455 42.059 -0.156 0.000 1.263 4058 L HN 0.541 nan 8.230 nan 0.000 0.410 4059 K N 3.227 123.531 120.400 -0.160 0.000 2.339 4059 K HA 0.489 4.787 4.320 -0.038 0.000 0.264 4059 K C -0.936 175.558 176.600 -0.178 0.000 0.986 4059 K CA -0.357 55.853 56.287 -0.127 0.000 0.866 4059 K CB 1.299 33.702 32.500 -0.162 0.000 1.103 4059 K HN 0.730 nan 8.250 nan 0.000 0.441 4060 T N 2.455 116.959 114.554 -0.083 0.000 2.867 4060 T HA 0.203 4.530 4.350 -0.038 0.000 0.282 4060 T C -1.048 173.619 174.700 -0.055 0.000 1.000 4060 T CA -0.580 61.459 62.100 -0.101 0.000 1.042 4060 T CB 1.099 69.933 68.868 -0.056 0.000 0.973 4060 T HN 0.714 nan 8.240 nan 0.000 0.465 4061 E N 4.747 124.899 120.200 -0.080 0.000 2.145 4061 E HA 0.525 4.852 4.350 -0.038 0.000 0.270 4061 E C -0.746 175.971 176.600 0.195 0.000 0.906 4061 E CA -0.645 55.796 56.400 0.068 0.000 0.761 4061 E CB 0.774 30.473 29.700 -0.002 0.000 1.116 4061 E HN 0.587 nan 8.360 nan 0.000 0.408 4062 L N 3.827 125.178 121.223 0.213 0.000 2.397 4062 L HA 0.363 4.680 4.340 -0.038 0.000 0.266 4062 L C 1.701 178.666 176.870 0.157 0.000 1.040 4062 L CA -0.746 54.208 54.840 0.191 0.000 0.800 4062 L CB 0.666 42.845 42.059 0.201 0.000 1.324 4062 L HN 0.617 nan 8.230 nan 0.000 0.469 4063 K N 0.275 120.741 120.400 0.110 0.000 2.034 4063 K HA -0.177 4.120 4.320 -0.038 0.000 0.214 4063 K C 0.290 176.894 176.600 0.006 0.000 1.051 4063 K CA 2.028 58.340 56.287 0.041 0.000 0.931 4063 K CB 0.092 32.611 32.500 0.033 0.000 0.715 4063 K HN 0.831 nan 8.250 nan 0.000 0.446 4064 N N -3.486 115.250 118.700 0.060 0.000 3.449 4064 N HA -0.075 4.643 4.740 -0.038 0.000 0.312 4064 N C 0.218 175.808 175.510 0.132 0.000 1.557 4064 N CA -0.548 52.542 53.050 0.066 0.000 0.864 4064 N CB 0.373 38.871 38.487 0.018 0.000 1.799 4064 N HN 0.017 nan 8.380 nan 0.000 0.554 4065 Q N 0.167 120.035 119.800 0.113 0.000 2.167 4065 Q HA -0.066 4.251 4.340 -0.038 0.000 0.202 4065 Q C 0.691 176.723 176.000 0.052 0.000 0.970 4065 Q CA 1.721 57.578 55.803 0.090 0.000 0.855 4065 Q CB -0.252 28.524 28.738 0.064 0.000 0.911 4065 Q HN 0.552 nan 8.270 nan 0.000 0.438 4066 E N 1.011 121.231 120.200 0.033 0.000 2.110 4066 E HA -0.152 4.175 4.350 -0.038 0.000 0.193 4066 E C 1.858 178.454 176.600 -0.007 0.000 0.988 4066 E CA 1.678 58.080 56.400 0.004 0.000 0.804 4066 E CB -0.160 29.536 29.700 -0.006 0.000 0.745 4066 E HN 0.431 nan 8.360 nan 0.000 0.458 4067 M N -0.183 119.436 119.600 0.032 0.000 2.200 4067 M HA -0.025 4.433 4.480 -0.038 0.000 0.265 4067 M C 2.054 178.428 176.300 0.123 0.000 1.066 4067 M CA 1.360 56.694 55.300 0.056 0.000 1.127 4067 M CB 0.076 32.755 32.600 0.131 0.000 1.379 4067 M HN 0.195 nan 8.290 nan 0.000 0.420 4068 A N -0.046 122.854 122.820 0.134 0.000 1.877 4068 A HA -0.177 4.120 4.320 -0.038 0.000 0.216 4068 A C 2.175 179.818 177.584 0.099 0.000 1.186 4068 A CA 2.246 54.375 52.037 0.153 0.000 0.620 4068 A CB -1.450 17.617 19.000 0.112 0.000 0.822 4068 A HN 0.654 nan 8.150 nan 0.000 0.443 4069 T N -2.091 112.484 114.554 0.036 0.000 2.951 4069 T HA -0.083 4.244 4.350 -0.038 0.000 0.268 4069 T C 1.719 176.392 174.700 -0.045 0.000 1.073 4069 T CA 1.335 63.436 62.100 0.001 0.000 1.134 4069 T CB -0.431 68.430 68.868 -0.012 0.000 0.884 4069 T HN 0.220 nan 8.240 nan 0.000 0.479 4070 L N -0.159 120.991 121.223 -0.123 0.000 2.131 4070 L HA 0.223 4.540 4.340 -0.038 0.000 0.210 4070 L C 1.642 178.266 176.870 -0.411 0.000 1.092 4070 L CA 1.606 56.256 54.840 -0.316 0.000 0.759 4070 L CB -0.664 41.088 42.059 -0.512 0.000 0.903 4070 L HN 0.375 nan 8.230 nan 0.000 0.435 4071 F N -1.127 118.851 119.950 0.046 0.000 2.720 4071 F HA 0.212 4.716 4.527 -0.038 0.000 0.301 4071 F C 1.171 177.010 175.800 0.065 0.000 1.103 4071 F CA -0.497 57.544 58.000 0.068 0.000 1.291 4071 F CB 0.006 39.064 39.000 0.097 0.000 1.086 4071 F HN -0.167 nan 8.300 nan 0.000 0.592 4072 K N 1.758 122.260 120.400 0.170 0.000 2.511 4072 K HA -0.169 4.128 4.320 -0.038 0.000 0.280 4072 K C 0.533 177.165 176.600 0.053 0.000 1.008 4072 K CA 0.778 57.112 56.287 0.079 0.000 1.050 4072 K CB 0.201 32.715 32.500 0.024 0.000 0.889 4072 K HN 0.197 nan 8.250 nan 0.000 0.484 4073 D N 1.598 122.003 120.400 0.007 0.000 3.028 4073 D HA -0.201 4.416 4.640 -0.038 0.000 0.211 4073 D C -0.955 175.378 176.300 0.056 0.000 1.136 4073 D CA 1.644 55.644 54.000 0.001 0.000 0.987 4073 D CB -0.223 40.571 40.800 -0.009 0.000 1.128 4073 D HN 0.608 nan 8.370 nan 0.000 0.406 4074 K N 0.502 120.971 120.400 0.116 0.000 2.174 4074 K HA 0.261 4.558 4.320 -0.038 0.000 0.275 4074 K C 0.016 176.724 176.600 0.180 0.000 1.015 4074 K CA -0.704 55.670 56.287 0.146 0.000 0.933 4074 K CB 0.535 33.143 32.500 0.180 0.000 1.025 4074 K HN 0.122 nan 8.250 nan 0.000 0.463 4075 N N 2.688 121.479 118.700 0.151 0.000 2.416 4075 N HA 0.014 4.731 4.740 -0.038 0.000 0.271 4075 N C -0.216 175.413 175.510 0.198 0.000 1.245 4075 N CA 0.150 53.287 53.050 0.145 0.000 0.940 4075 N CB 0.454 39.006 38.487 0.108 0.000 1.175 4075 N HN 0.351 nan 8.380 nan 0.000 0.483 4076 V N -0.523 119.497 119.914 0.177 0.000 3.126 4076 V HA 0.596 4.694 4.120 -0.038 0.000 0.314 4076 V C -0.618 175.527 176.094 0.086 0.000 1.138 4076 V CA -1.038 61.342 62.300 0.134 0.000 1.034 4076 V CB 2.661 34.501 31.823 0.028 0.000 1.075 4076 V HN 0.225 nan 8.190 nan 0.000 0.442 4077 D N 1.069 121.502 120.400 0.054 0.000 2.198 4077 D HA 0.684 5.301 4.640 -0.038 0.000 0.247 4077 D C -0.702 175.563 176.300 -0.058 0.000 1.010 4077 D CA -0.009 54.026 54.000 0.058 0.000 0.880 4077 D CB 2.359 43.240 40.800 0.135 0.000 1.209 4077 D HN 0.646 nan 8.370 nan 0.000 0.451 4078 I N 1.401 121.939 120.570 -0.053 0.000 2.465 4078 I HA 0.301 4.448 4.170 -0.038 0.000 0.291 4078 I C -1.215 174.872 176.117 -0.051 0.000 1.014 4078 I CA -0.922 60.308 61.300 -0.116 0.000 1.093 4078 I CB 1.795 39.670 38.000 -0.208 0.000 1.267 4078 I HN 0.239 nan 8.210 nan 0.000 0.431 4079 Y N 4.826 125.041 120.300 -0.142 0.000 2.344 4079 Y HA 0.672 5.200 4.550 -0.036 0.000 0.328 4079 Y C -0.213 175.573 175.900 -0.190 0.000 1.067 4079 Y CA -0.406 57.610 58.100 -0.140 0.000 1.247 4079 Y CB 1.644 40.047 38.460 -0.095 0.000 1.113 4079 Y HN 0.623 nan 8.280 nan 0.000 0.465 4080 G N 2.514 111.164 108.800 -0.249 0.000 2.690 4080 G HA2 0.508 4.445 3.960 -0.038 0.000 0.293 4080 G HA3 0.508 4.445 3.960 -0.038 0.000 0.293 4080 G C -2.037 172.683 174.900 -0.300 0.000 1.399 4080 G CA -0.820 44.151 45.100 -0.215 0.000 0.890 4080 G HN 0.322 nan 8.290 nan 0.000 0.485 4081 V N 2.366 122.131 119.914 -0.248 0.000 2.368 4081 V HA 0.340 4.437 4.120 -0.038 0.000 0.266 4081 V C 0.214 176.245 176.094 -0.106 0.000 1.045 4081 V CA -0.635 61.531 62.300 -0.223 0.000 0.899 4081 V CB 0.703 32.419 31.823 -0.179 0.000 1.006 4081 V HN 0.826 nan 8.190 nan 0.000 0.470 4082 E N 6.415 126.503 120.200 -0.187 0.000 2.250 4082 E HA 0.453 4.780 4.350 -0.038 0.000 0.269 4082 E C -1.238 175.250 176.600 -0.187 0.000 1.018 4082 E CA -0.580 55.661 56.400 -0.264 0.000 0.873 4082 E CB 2.204 31.589 29.700 -0.525 0.000 1.134 4082 E HN 0.614 nan 8.360 nan 0.000 0.403 4083 Y N -1.114 118.959 120.300 -0.378 0.000 2.605 4083 Y HA 0.558 5.085 4.550 -0.038 0.000 0.343 4083 Y C -0.545 175.053 175.900 -0.502 0.000 1.036 4083 Y CA -1.084 56.866 58.100 -0.250 0.000 1.065 4083 Y CB 0.952 39.416 38.460 0.006 0.000 1.288 4083 Y HN 0.361 nan 8.280 nan 0.000 0.481 4084 Y N -1.559 118.837 120.300 0.160 0.000 2.585 4084 Y HA 0.177 4.704 4.550 -0.038 0.000 0.272 4084 Y C 0.548 176.585 175.900 0.229 0.000 1.119 4084 Y CA -0.221 57.924 58.100 0.074 0.000 1.255 4084 Y CB -0.163 38.332 38.460 0.059 0.000 1.284 4084 Y HN 0.760 nan 8.280 nan 0.000 0.499 4085 H N 2.936 122.229 119.070 0.372 0.000 3.138 4085 H HA 0.196 4.729 4.556 -0.038 0.000 0.275 4085 H C 0.164 175.679 175.328 0.313 0.000 0.997 4085 H CA -0.021 56.192 56.048 0.276 0.000 1.460 4085 H CB -0.461 29.421 29.762 0.199 0.000 1.524 4085 H HN 0.294 nan 8.280 nan 0.000 0.532 4086 L N 3.186 124.395 121.223 -0.022 0.000 3.418 4086 L HA -0.255 4.062 4.340 -0.038 0.000 0.493 4086 L C -0.710 176.264 176.870 0.173 0.000 1.315 4086 L CA 0.423 55.272 54.840 0.014 0.000 0.885 4086 L CB -2.167 39.795 42.059 -0.162 0.000 1.727 4086 L HN 0.712 nan 8.230 nan 0.000 0.837 4087 c N 2.239 120.961 118.600 0.203 0.000 2.516 4087 c HA 0.868 5.415 4.570 -0.038 0.000 0.338 4087 c C -0.400 173.790 174.090 0.167 0.000 1.132 4087 c CA -0.035 56.310 56.329 0.027 0.000 1.310 4087 c CB 1.384 43.760 42.510 -0.224 0.000 1.898 4087 c HN 0.637 nan 8.230 nan 0.000 0.452 4088 Y N 3.373 123.635 120.300 -0.063 0.000 2.823 4088 Y HA 0.523 5.050 4.550 -0.038 0.000 0.377 4088 Y C -1.612 174.261 175.900 -0.045 0.000 1.158 4088 Y CA -1.259 56.815 58.100 -0.044 0.000 1.269 4088 Y CB -0.053 38.398 38.460 -0.015 0.000 1.444 4088 Y HN 0.269 nan 8.280 nan 0.000 0.497 4089 L N 2.097 123.373 121.223 0.089 0.000 3.073 4089 L HA 0.577 4.894 4.340 -0.038 0.000 0.242 4089 L C -0.127 176.819 176.870 0.126 0.000 1.317 4089 L CA -0.329 54.514 54.840 0.004 0.000 1.081 4089 L CB -0.541 41.513 42.059 -0.009 0.000 1.456 4089 L HN 0.964 nan 8.230 nan 0.000 0.525 4090 C N -1.447 118.096 119.300 0.404 0.000 0.168 4090 C HA -0.155 4.282 4.460 -0.038 0.000 0.017 4090 C C 1.509 176.646 174.990 0.245 0.000 0.171 4090 C CA -0.973 58.279 59.018 0.391 0.000 0.499 4090 C CB -0.396 27.433 27.740 0.148 0.000 3.212 4090 C HN 0.649 nan 8.230 nan 0.000 1.118 4091 E N 1.823 122.071 120.200 0.080 0.000 2.296 4091 E HA 0.130 4.457 4.350 -0.038 0.000 0.196 4091 E C 0.830 177.431 176.600 0.000 0.000 1.143 4091 E CA 0.608 56.993 56.400 -0.024 0.000 1.145 4091 E CB -0.421 29.261 29.700 -0.030 0.000 1.215 4091 E HN 0.572 nan 8.360 nan 0.000 0.447 4092 N N -0.513 118.208 118.700 0.035 0.000 2.475 4092 N HA 0.130 4.848 4.740 -0.038 0.000 0.272 4092 N C -0.495 175.039 175.510 0.040 0.000 1.482 4092 N CA -0.243 52.823 53.050 0.027 0.000 0.863 4092 N CB 1.456 39.958 38.487 0.024 0.000 1.400 4092 N HN 0.032 nan 8.380 nan 0.000 0.489 4093 A N 0.718 123.573 122.820 0.058 0.000 3.410 4093 A HA 0.261 4.558 4.320 -0.038 0.000 0.276 4093 A C 0.854 178.478 177.584 0.066 0.000 0.995 4093 A CA -0.401 51.680 52.037 0.073 0.000 0.934 4093 A CB 0.420 19.490 19.000 0.117 0.000 1.191 4093 A HN 0.049 nan 8.150 nan 0.000 0.511 4094 E N 0.798 121.019 120.200 0.035 0.000 2.160 4094 E HA -0.139 4.188 4.350 -0.038 0.000 0.195 4094 E C 0.421 177.050 176.600 0.049 0.000 0.991 4094 E CA 1.058 57.472 56.400 0.023 0.000 0.810 4094 E CB 0.083 29.788 29.700 0.007 0.000 0.742 4094 E HN 0.651 nan 8.360 nan 0.000 0.466 4095 R N 0.495 121.037 120.500 0.070 0.000 2.835 4095 R HA 0.280 4.597 4.340 -0.038 0.000 0.290 4095 R C -0.666 175.733 176.300 0.165 0.000 1.410 4095 R CA -0.116 56.048 56.100 0.108 0.000 1.590 4095 R CB 1.130 31.477 30.300 0.078 0.000 1.288 4095 R HN -0.132 nan 8.270 nan 0.000 0.637 4096 S N 0.441 116.231 115.700 0.149 0.000 2.651 4096 S HA 0.797 5.244 4.470 -0.038 0.000 0.291 4096 S C -0.367 174.253 174.600 0.034 0.000 1.141 4096 S CA -0.725 57.534 58.200 0.098 0.000 1.027 4096 S CB 1.976 65.200 63.200 0.039 0.000 1.043 4096 S HN 0.470 nan 8.310 nan 0.000 0.530 4097 A N 0.649 123.350 122.820 -0.199 0.000 2.435 4097 A HA 0.751 5.048 4.320 -0.038 0.000 0.304 4097 A C -0.855 176.350 177.584 -0.632 0.000 1.064 4097 A CA -0.572 51.111 52.037 -0.590 0.000 0.727 4097 A CB 0.816 19.271 19.000 -0.908 0.000 1.284 4097 A HN 0.839 nan 8.150 nan 0.000 0.415 4098 c N 1.292 119.363 118.600 -0.881 0.000 2.561 4098 c HA 0.894 5.441 4.570 -0.038 0.000 0.319 4098 c C -0.078 173.555 174.090 -0.762 0.000 1.198 4098 c CA -0.346 55.474 56.329 -0.847 0.000 1.665 4098 c CB 0.573 42.445 42.510 -1.064 0.000 2.258 4098 c HN 0.894 nan 8.230 nan 0.000 0.493 4099 I N -1.079 119.223 120.570 -0.447 0.000 3.334 4099 I HA 0.695 4.842 4.170 -0.038 0.000 0.316 4099 I C -2.042 173.959 176.117 -0.194 0.000 1.251 4099 I CA -0.965 60.229 61.300 -0.176 0.000 0.929 4099 I CB 1.754 39.653 38.000 -0.168 0.000 1.317 4099 I HN 0.533 nan 8.210 nan 0.000 0.479 4100 Y N 1.039 121.396 120.300 0.095 0.000 2.409 4100 Y HA 0.686 5.213 4.550 -0.038 0.000 0.343 4100 Y C 1.029 176.965 175.900 0.060 0.000 0.973 4100 Y CA 0.509 58.667 58.100 0.098 0.000 1.064 4100 Y CB 1.749 40.288 38.460 0.131 0.000 1.207 4100 Y HN 1.099 nan 8.280 nan 0.000 0.452 4101 G N 1.751 110.656 108.800 0.174 0.000 2.634 4101 G HA2 -0.074 3.863 3.960 -0.038 0.000 0.309 4101 G HA3 -0.074 3.863 3.960 -0.038 0.000 0.309 4101 G C 1.007 175.889 174.900 -0.031 0.000 1.265 4101 G CA 0.471 45.614 45.100 0.072 0.000 0.998 4101 G HN 1.999 nan 8.290 nan 0.000 0.551 4102 G N -2.642 106.128 108.800 -0.050 0.000 2.198 4102 G HA2 0.116 4.053 3.960 -0.038 0.000 0.260 4102 G HA3 0.116 4.053 3.960 -0.038 0.000 0.260 4102 G C 0.227 175.044 174.900 -0.138 0.000 1.025 4102 G CA 1.061 46.112 45.100 -0.081 0.000 0.769 4102 G HN 1.780 nan 8.290 nan 0.000 0.507 4103 V N 0.982 120.762 119.914 -0.223 0.000 2.459 4103 V HA 0.863 4.961 4.120 -0.038 0.000 0.295 4103 V C 0.470 176.288 176.094 -0.459 0.000 1.029 4103 V CA 0.269 62.324 62.300 -0.407 0.000 0.874 4103 V CB 1.947 33.383 31.823 -0.645 0.000 0.985 4103 V HN 0.850 nan 8.190 nan 0.000 0.438 4104 T N 0.938 115.291 114.554 -0.335 0.000 2.900 4104 T HA 0.472 4.799 4.350 -0.038 0.000 0.303 4104 T C -0.645 174.019 174.700 -0.060 0.000 1.142 4104 T CA -0.986 61.011 62.100 -0.172 0.000 1.007 4104 T CB 1.538 70.355 68.868 -0.085 0.000 1.156 4104 T HN 0.394 nan 8.240 nan 0.000 0.490 4105 N N 1.581 120.335 118.700 0.091 0.000 2.492 4105 N HA 0.035 4.752 4.740 -0.038 0.000 0.262 4105 N C 0.978 176.548 175.510 0.099 0.000 1.202 4105 N CA -0.133 53.014 53.050 0.162 0.000 0.926 4105 N CB 0.772 39.372 38.487 0.189 0.000 1.078 4105 N HN 0.771 nan 8.380 nan 0.000 0.454 4106 H N 1.783 120.900 119.070 0.079 0.000 2.355 4106 H HA -0.042 4.491 4.556 -0.038 0.000 0.303 4106 H C -0.035 175.370 175.328 0.127 0.000 1.061 4106 H CA 1.097 57.209 56.048 0.106 0.000 1.368 4106 H CB 0.271 30.120 29.762 0.146 0.000 1.412 4106 H HN 0.725 nan 8.280 nan 0.000 0.523 4107 E N 0.539 120.799 120.200 0.100 0.000 2.480 4107 E HA 0.228 4.555 4.350 -0.038 0.000 0.258 4107 E C 1.213 177.802 176.600 -0.019 0.000 0.984 4107 E CA 0.493 56.921 56.400 0.047 0.000 0.930 4107 E CB -1.139 28.640 29.700 0.132 0.000 0.936 4107 E HN 0.669 nan 8.360 nan 0.000 0.466 4108 G N 2.139 110.922 108.800 -0.028 0.000 2.180 4108 G HA2 -0.391 3.547 3.960 -0.038 0.000 0.263 4108 G HA3 -0.391 3.547 3.960 -0.038 0.000 0.263 4108 G C 0.840 175.712 174.900 -0.047 0.000 0.989 4108 G CA 0.746 45.837 45.100 -0.015 0.000 0.692 4108 G HN 0.824 nan 8.290 nan 0.000 0.526 4109 N N -0.398 118.226 118.700 -0.126 0.000 2.270 4109 N HA 0.041 4.759 4.740 -0.038 0.000 0.198 4109 N C 0.086 175.404 175.510 -0.321 0.000 1.117 4109 N CA -0.272 52.655 53.050 -0.204 0.000 0.845 4109 N CB 0.115 38.459 38.487 -0.239 0.000 0.980 4109 N HN 0.508 nan 8.380 nan 0.000 0.486 4110 H N 0.341 119.359 119.070 -0.086 0.000 2.496 4110 H HA 0.334 4.867 4.556 -0.038 0.000 0.342 4110 H C -0.158 175.153 175.328 -0.029 0.000 1.170 4110 H CA -0.176 55.838 56.048 -0.055 0.000 1.274 4110 H CB 1.916 31.638 29.762 -0.067 0.000 1.538 4110 H HN 0.013 nan 8.280 nan 0.000 0.542 4111 L N 1.004 122.293 121.223 0.110 0.000 2.334 4111 L HA 0.205 4.522 4.340 -0.038 0.000 0.272 4111 L C 1.461 178.370 176.870 0.066 0.000 1.020 4111 L CA -0.536 54.341 54.840 0.062 0.000 0.812 4111 L CB 1.665 43.747 42.059 0.038 0.000 1.264 4111 L HN 0.645 nan 8.230 nan 0.000 0.439 4112 E N 1.546 121.772 120.200 0.042 0.000 2.028 4112 E HA 0.019 4.346 4.350 -0.038 0.000 0.190 4112 E C -0.027 176.593 176.600 0.033 0.000 0.984 4112 E CA 1.059 57.479 56.400 0.034 0.000 0.800 4112 E CB 0.223 29.938 29.700 0.024 0.000 0.758 4112 E HN 0.398 nan 8.360 nan 0.000 0.448 4113 I N 1.537 122.124 120.570 0.029 0.000 2.493 4113 I HA 0.251 4.398 4.170 -0.038 0.000 0.298 4113 I C -2.347 173.787 176.117 0.029 0.000 0.998 4113 I CA -2.781 58.535 61.300 0.027 0.000 1.137 4113 I CB 1.633 39.645 38.000 0.019 0.000 1.310 4113 I HN -0.210 nan 8.210 nan 0.000 0.445 4114 P HA -0.006 nan 4.420 nan 0.000 0.268 4114 P C -0.979 176.331 177.300 0.017 0.000 1.208 4114 P CA -0.246 62.872 63.100 0.031 0.000 0.777 4114 P CB 0.443 32.164 31.700 0.035 0.000 0.875 4115 K N 2.941 123.347 120.400 0.010 0.000 2.292 4115 K HA 0.206 4.503 4.320 -0.038 0.000 0.270 4115 K C -0.369 176.226 176.600 -0.009 0.000 1.062 4115 K CA -0.245 56.041 56.287 -0.001 0.000 0.916 4115 K CB 0.059 32.557 32.500 -0.004 0.000 1.166 4115 K HN 0.188 nan 8.250 nan 0.000 0.458 4116 K N 3.861 124.252 120.400 -0.014 0.000 2.258 4116 K HA 0.313 4.610 4.320 -0.038 0.000 0.264 4116 K C -0.181 176.390 176.600 -0.048 0.000 1.007 4116 K CA -0.104 56.166 56.287 -0.028 0.000 0.941 4116 K CB 0.653 33.136 32.500 -0.028 0.000 0.966 4116 K HN 0.531 nan 8.250 nan 0.000 0.480 4117 I N 1.388 121.912 120.570 -0.076 0.000 2.619 4117 I HA 0.162 4.309 4.170 -0.038 0.000 0.292 4117 I C -0.657 175.351 176.117 -0.183 0.000 1.100 4117 I CA -1.184 60.053 61.300 -0.106 0.000 1.043 4117 I CB 2.056 40.004 38.000 -0.087 0.000 1.239 4117 I HN 0.260 nan 8.210 nan 0.000 0.420 4118 V N 7.131 126.928 119.914 -0.194 0.000 2.546 4118 V HA 0.392 4.489 4.120 -0.038 0.000 0.284 4118 V C -0.350 175.516 176.094 -0.379 0.000 1.050 4118 V CA -0.115 62.022 62.300 -0.272 0.000 0.981 4118 V CB 1.773 33.477 31.823 -0.197 0.000 0.990 4118 V HN 0.448 nan 8.190 nan 0.000 0.474 4119 V N 7.540 127.091 119.914 -0.605 0.000 2.326 4119 V HA 0.400 4.497 4.120 -0.038 0.000 0.281 4119 V C 0.084 175.848 176.094 -0.550 0.000 1.015 4119 V CA -0.835 61.042 62.300 -0.705 0.000 0.823 4119 V CB 1.227 32.282 31.823 -1.279 0.000 1.009 4119 V HN 0.826 nan 8.190 nan 0.000 0.436 4120 K N 3.780 123.947 120.400 -0.388 0.000 2.310 4120 K HA 0.502 4.799 4.320 -0.038 0.000 0.290 4120 K C -0.666 175.722 176.600 -0.353 0.000 1.077 4120 K CA -0.239 55.861 56.287 -0.311 0.000 0.922 4120 K CB 1.430 33.768 32.500 -0.269 0.000 1.057 4120 K HN 0.476 nan 8.250 nan 0.000 0.479 4121 V N 2.471 122.237 119.914 -0.247 0.000 2.427 4121 V HA 0.247 4.344 4.120 -0.038 0.000 0.286 4121 V C -0.102 175.838 176.094 -0.256 0.000 1.034 4121 V CA -0.634 61.516 62.300 -0.249 0.000 0.893 4121 V CB 1.724 33.517 31.823 -0.051 0.000 0.982 4121 V HN 0.678 nan 8.190 nan 0.000 0.452 4122 S N 5.120 120.601 115.700 -0.365 0.000 2.503 4122 S HA 0.756 5.203 4.470 -0.038 0.000 0.301 4122 S C -0.588 173.933 174.600 -0.132 0.000 1.087 4122 S CA -0.480 57.585 58.200 -0.225 0.000 1.042 4122 S CB 1.406 64.471 63.200 -0.225 0.000 1.043 4122 S HN 0.544 nan 8.310 nan 0.000 0.489 4123 I N 1.882 122.428 120.570 -0.039 0.000 2.478 4123 I HA 0.312 4.460 4.170 -0.038 0.000 0.287 4123 I C -0.847 175.299 176.117 0.049 0.000 1.042 4123 I CA -0.593 60.718 61.300 0.019 0.000 1.067 4123 I CB 1.665 39.707 38.000 0.070 0.000 1.233 4123 I HN 0.559 nan 8.210 nan 0.000 0.431 4124 D N 5.539 125.978 120.400 0.065 0.000 2.697 4124 D HA -0.200 4.417 4.640 -0.038 0.000 0.238 4124 D C 1.171 177.497 176.300 0.043 0.000 1.152 4124 D CA 1.528 55.563 54.000 0.058 0.000 0.666 4124 D CB -0.717 40.117 40.800 0.057 0.000 1.037 4124 D HN 1.190 nan 8.370 nan 0.000 0.423 4125 G N -0.406 108.427 108.800 0.054 0.000 2.550 4125 G HA2 -0.379 3.558 3.960 -0.038 0.000 0.233 4125 G HA3 -0.379 3.558 3.960 -0.038 0.000 0.233 4125 G C 0.544 175.466 174.900 0.036 0.000 1.170 4125 G CA 0.198 45.328 45.100 0.050 0.000 0.693 4125 G HN 0.536 nan 8.290 nan 0.000 0.512 4126 I N 2.323 122.905 120.570 0.020 0.000 2.578 4126 I HA 0.100 4.247 4.170 -0.038 0.000 0.286 4126 I C 0.927 177.035 176.117 -0.015 0.000 1.126 4126 I CA 0.097 61.400 61.300 0.006 0.000 1.380 4126 I CB 1.042 39.048 38.000 0.009 0.000 1.408 4126 I HN 0.142 nan 8.210 nan 0.000 0.532 4127 Q N 6.238 126.020 119.800 -0.029 0.000 2.641 4127 Q HA 0.054 4.372 4.340 -0.038 0.000 0.225 4127 Q C 0.574 176.548 176.000 -0.043 0.000 1.309 4127 Q CA 0.027 55.792 55.803 -0.065 0.000 0.935 4127 Q CB 0.538 29.230 28.738 -0.076 0.000 1.557 4127 Q HN 0.813 nan 8.270 nan 0.000 0.563 4128 S N 2.413 118.096 115.700 -0.029 0.000 2.568 4128 S HA 0.306 4.753 4.470 -0.038 0.000 0.232 4128 S C 0.066 174.670 174.600 0.006 0.000 0.975 4128 S CA -0.532 57.664 58.200 -0.007 0.000 0.949 4128 S CB 0.285 63.489 63.200 0.007 0.000 0.829 4128 S HN 0.385 nan 8.310 nan 0.000 0.479 4129 L N 0.484 121.707 121.223 0.001 0.000 2.565 4129 L HA 0.713 5.031 4.340 -0.038 0.000 0.261 4129 L C -1.650 175.251 176.870 0.051 0.000 0.932 4129 L CA 0.011 54.880 54.840 0.047 0.000 0.878 4129 L CB 1.955 44.063 42.059 0.082 0.000 1.333 4129 L HN 0.065 nan 8.230 nan 0.000 0.409 4130 S N 4.155 119.899 115.700 0.074 0.000 2.541 4130 S HA 0.910 5.358 4.470 -0.038 0.000 0.280 4130 S C -1.183 173.475 174.600 0.097 0.000 1.112 4130 S CA -0.424 57.779 58.200 0.005 0.000 0.925 4130 S CB 1.497 64.651 63.200 -0.076 0.000 1.067 4130 S HN 0.650 nan 8.310 nan 0.000 0.479 4131 F N -0.787 119.057 119.950 -0.176 0.000 2.685 4131 F HA 0.785 5.293 4.527 -0.032 0.000 0.315 4131 F C -1.341 174.289 175.800 -0.284 0.000 1.126 4131 F CA -1.106 56.733 58.000 -0.269 0.000 0.950 4131 F CB 0.738 39.410 39.000 -0.546 0.000 1.360 4131 F HN 0.248 nan 8.300 nan 0.000 0.469 4132 D N 1.694 122.019 120.400 -0.126 0.000 2.175 4132 D HA 0.563 5.180 4.640 -0.038 0.000 0.248 4132 D C -0.689 175.549 176.300 -0.102 0.000 1.047 4132 D CA 0.045 53.950 54.000 -0.159 0.000 0.883 4132 D CB 1.963 42.721 40.800 -0.070 0.000 1.180 4132 D HN 0.394 nan 8.370 nan 0.000 0.438 4133 I N 1.336 121.831 120.570 -0.125 0.000 2.730 4133 I HA 0.291 4.438 4.170 -0.038 0.000 0.298 4133 I C -0.012 176.090 176.117 -0.026 0.000 1.089 4133 I CA -0.837 60.437 61.300 -0.042 0.000 1.041 4133 I CB 2.032 39.994 38.000 -0.064 0.000 1.235 4133 I HN 0.490 nan 8.210 nan 0.000 0.423 4134 E N 2.607 122.814 120.200 0.012 0.000 2.393 4134 E HA 0.754 5.081 4.350 -0.038 0.000 0.273 4134 E C -1.321 175.289 176.600 0.016 0.000 0.918 4134 E CA -0.690 55.716 56.400 0.011 0.000 0.773 4134 E CB 2.928 32.641 29.700 0.023 0.000 1.275 4134 E HN 0.416 nan 8.360 nan 0.000 0.451 4135 T N -0.152 114.407 114.554 0.008 0.000 2.843 4135 T HA 0.326 4.654 4.350 -0.038 0.000 0.302 4135 T C -0.778 173.934 174.700 0.020 0.000 1.232 4135 T CA -0.653 61.446 62.100 -0.001 0.000 1.009 4135 T CB 1.397 70.241 68.868 -0.041 0.000 1.254 4135 T HN 0.502 nan 8.240 nan 0.000 0.504 4136 N N 1.034 119.757 118.700 0.038 0.000 2.205 4136 N HA 0.216 4.933 4.740 -0.038 0.000 0.201 4136 N C -0.407 175.113 175.510 0.017 0.000 1.128 4136 N CA 0.077 53.170 53.050 0.072 0.000 0.867 4136 N CB 0.542 39.127 38.487 0.164 0.000 0.996 4136 N HN 0.487 nan 8.380 nan 0.000 0.503 4137 K N 0.692 121.062 120.400 -0.050 0.000 2.130 4137 K HA 0.311 4.608 4.320 -0.038 0.000 0.268 4137 K C 0.772 177.325 176.600 -0.079 0.000 0.983 4137 K CA -0.411 55.800 56.287 -0.127 0.000 0.893 4137 K CB 1.997 34.414 32.500 -0.138 0.000 1.066 4137 K HN -0.144 nan 8.250 nan 0.000 0.450 4138 K N 1.018 121.366 120.400 -0.087 0.000 2.062 4138 K HA 0.066 4.363 4.320 -0.038 0.000 0.205 4138 K C 0.375 176.953 176.600 -0.037 0.000 1.051 4138 K CA 0.943 57.202 56.287 -0.047 0.000 0.941 4138 K CB 0.190 32.665 32.500 -0.042 0.000 0.719 4138 K HN 0.377 nan 8.250 nan 0.000 0.440 4139 M N 1.698 121.269 119.600 -0.049 0.000 2.078 4139 M HA 0.240 4.697 4.480 -0.038 0.000 0.320 4139 M C -1.022 175.251 176.300 -0.045 0.000 0.969 4139 M CA -0.651 54.632 55.300 -0.028 0.000 0.929 4139 M CB 1.401 33.995 32.600 -0.010 0.000 1.504 4139 M HN -0.215 nan 8.290 nan 0.000 0.419 4140 V N 4.426 124.317 119.914 -0.037 0.000 2.555 4140 V HA 0.631 4.728 4.120 -0.038 0.000 0.302 4140 V C 0.230 176.297 176.094 -0.046 0.000 1.038 4140 V CA -0.392 61.873 62.300 -0.058 0.000 0.887 4140 V CB 2.220 34.002 31.823 -0.069 0.000 0.991 4140 V HN 0.990 nan 8.190 nan 0.000 0.434 4141 T N 4.066 118.585 114.554 -0.059 0.000 2.900 4141 T HA 0.375 4.703 4.350 -0.038 0.000 0.307 4141 T C 1.321 175.992 174.700 -0.048 0.000 1.065 4141 T CA 0.235 62.310 62.100 -0.041 0.000 1.105 4141 T CB 1.364 70.208 68.868 -0.040 0.000 0.979 4141 T HN 1.246 nan 8.240 nan 0.000 0.544 4142 A N 1.011 123.804 122.820 -0.045 0.000 2.019 4142 A HA -0.099 4.198 4.320 -0.038 0.000 0.219 4142 A C 2.421 180.051 177.584 0.077 0.000 1.164 4142 A CA 1.721 53.647 52.037 -0.185 0.000 0.644 4142 A CB -0.995 17.879 19.000 -0.210 0.000 0.805 4142 A HN 1.004 nan 8.150 nan 0.000 0.449 4143 Q N -0.292 119.563 119.800 0.092 0.000 2.050 4143 Q HA -0.255 4.062 4.340 -0.038 0.000 0.202 4143 Q C 2.096 178.102 176.000 0.011 0.000 0.980 4143 Q CA 1.946 57.691 55.803 -0.096 0.000 0.840 4143 Q CB -0.219 28.204 28.738 -0.525 0.000 0.898 4143 Q HN 0.802 nan 8.270 nan 0.000 0.424 4144 E N 0.046 120.203 120.200 -0.071 0.000 2.049 4144 E HA -0.230 4.097 4.350 -0.038 0.000 0.198 4144 E C 2.128 178.678 176.600 -0.083 0.000 1.007 4144 E CA 1.434 57.633 56.400 -0.335 0.000 0.809 4144 E CB -0.183 29.067 29.700 -0.751 0.000 0.749 4144 E HN 0.432 nan 8.360 nan 0.000 0.450 4145 L N 0.775 122.022 121.223 0.040 0.000 1.989 4145 L HA -0.225 4.092 4.340 -0.038 0.000 0.211 4145 L C 2.619 179.706 176.870 0.362 0.000 1.071 4145 L CA 1.653 56.613 54.840 0.200 0.000 0.749 4145 L CB -0.725 41.534 42.059 0.333 0.000 0.890 4145 L HN 0.278 nan 8.230 nan 0.000 0.431 4146 D N -0.507 120.229 120.400 0.560 0.000 2.126 4146 D HA -0.302 4.315 4.640 -0.038 0.000 0.190 4146 D C 2.040 178.655 176.300 0.526 0.000 1.001 4146 D CA 1.649 56.058 54.000 0.682 0.000 0.841 4146 D CB -0.226 41.132 40.800 0.930 0.000 0.949 4146 D HN 0.324 nan 8.370 nan 0.000 0.446 4147 Y N 1.326 121.886 120.300 0.433 0.000 2.097 4147 Y HA -0.212 4.316 4.550 -0.036 0.000 0.282 4147 Y C 2.180 178.298 175.900 0.363 0.000 1.152 4147 Y CA 2.231 60.607 58.100 0.460 0.000 1.136 4147 Y CB -0.368 38.313 38.460 0.369 0.000 0.975 4147 Y HN -0.082 nan 8.280 nan 0.000 0.498 4148 K N -0.579 119.886 120.400 0.109 0.000 2.113 4148 K HA -0.172 4.125 4.320 -0.038 0.000 0.208 4148 K C 2.033 178.676 176.600 0.071 0.000 1.047 4148 K CA 1.604 57.902 56.287 0.018 0.000 0.928 4148 K CB -0.416 32.173 32.500 0.148 0.000 0.716 4148 K HN 0.253 nan 8.250 nan 0.000 0.446 4149 V N 1.264 121.275 119.914 0.162 0.000 2.244 4149 V HA -0.220 3.877 4.120 -0.038 0.000 0.244 4149 V C 2.150 178.320 176.094 0.127 0.000 1.042 4149 V CA 1.625 64.082 62.300 0.262 0.000 1.006 4149 V CB -0.365 31.603 31.823 0.242 0.000 0.641 4149 V HN 0.282 nan 8.190 nan 0.000 0.446 4150 R N 0.176 120.662 120.500 -0.023 0.000 2.152 4150 R HA -0.184 4.133 4.340 -0.038 0.000 0.232 4150 R C 2.271 178.485 176.300 -0.143 0.000 1.117 4150 R CA 1.347 57.306 56.100 -0.234 0.000 0.981 4150 R CB -0.328 29.709 30.300 -0.439 0.000 0.870 4150 R HN 0.369 nan 8.270 nan 0.000 0.451 4151 K N 0.860 121.145 120.400 -0.192 0.000 2.001 4151 K HA -0.202 4.095 4.320 -0.038 0.000 0.208 4151 K C 1.877 178.407 176.600 -0.117 0.000 1.048 4151 K CA 1.449 57.601 56.287 -0.225 0.000 0.932 4151 K CB -0.679 31.492 32.500 -0.547 0.000 0.715 4151 K HN 0.130 nan 8.250 nan 0.000 0.437 4152 Y N 0.892 121.065 120.300 -0.211 0.000 2.128 4152 Y HA -0.145 4.383 4.550 -0.036 0.000 0.284 4152 Y C 1.657 177.351 175.900 -0.344 0.000 1.154 4152 Y CA 2.082 60.011 58.100 -0.285 0.000 1.149 4152 Y CB -0.155 38.055 38.460 -0.417 0.000 0.976 4152 Y HN 0.058 nan 8.280 nan 0.000 0.505 4153 L N -0.995 120.086 121.223 -0.237 0.000 2.291 4153 L HA -0.163 4.154 4.340 -0.038 0.000 0.214 4153 L C 2.165 178.895 176.870 -0.233 0.000 1.120 4153 L CA 1.365 56.040 54.840 -0.275 0.000 0.799 4153 L CB -0.605 41.336 42.059 -0.197 0.000 0.925 4153 L HN 0.238 nan 8.230 nan 0.000 0.446 4154 T N -1.221 113.228 114.554 -0.175 0.000 2.851 4154 T HA -0.114 4.213 4.350 -0.038 0.000 0.262 4154 T C 1.395 176.066 174.700 -0.048 0.000 1.043 4154 T CA 1.075 63.147 62.100 -0.047 0.000 1.140 4154 T CB -0.050 68.862 68.868 0.073 0.000 0.872 4154 T HN 0.258 nan 8.240 nan 0.000 0.446 4155 D N 1.286 121.606 120.400 -0.133 0.000 2.123 4155 D HA -0.002 4.615 4.640 -0.038 0.000 0.200 4155 D C 1.961 178.134 176.300 -0.212 0.000 0.976 4155 D CA 0.858 54.773 54.000 -0.142 0.000 0.831 4155 D CB -0.196 40.504 40.800 -0.168 0.000 0.974 4155 D HN 0.279 nan 8.370 nan 0.000 0.469 4156 N N -0.089 118.384 118.700 -0.378 0.000 2.388 4156 N HA 0.002 4.719 4.740 -0.038 0.000 0.176 4156 N C 0.923 176.298 175.510 -0.224 0.000 1.062 4156 N CA 0.438 53.262 53.050 -0.378 0.000 0.895 4156 N CB 0.651 38.717 38.487 -0.702 0.000 1.018 4156 N HN 0.045 nan 8.380 nan 0.000 0.456 4157 K N 0.733 121.032 120.400 -0.168 0.000 2.501 4157 K HA 0.173 4.470 4.320 -0.038 0.000 0.204 4157 K C -0.215 176.432 176.600 0.079 0.000 1.067 4157 K CA -0.129 56.149 56.287 -0.015 0.000 1.060 4157 K CB 1.045 33.561 32.500 0.027 0.000 0.873 4157 K HN -0.144 nan 8.250 nan 0.000 0.540 4158 Q N 0.037 119.845 119.800 0.013 0.000 2.461 4158 Q HA -0.202 4.115 4.340 -0.038 0.000 0.273 4158 Q C 0.941 177.002 176.000 0.102 0.000 1.163 4158 Q CA 0.565 56.396 55.803 0.047 0.000 0.929 4158 Q CB -2.348 26.393 28.738 0.005 0.000 1.334 4158 Q HN 0.311 nan 8.270 nan 0.000 0.499 4159 L N -1.258 119.986 121.223 0.036 0.000 2.089 4159 L HA -0.126 4.192 4.340 -0.038 0.000 0.213 4159 L C 0.160 176.884 176.870 -0.242 0.000 1.079 4159 L CA 2.025 56.779 54.840 -0.142 0.000 0.758 4159 L CB 0.052 41.758 42.059 -0.589 0.000 0.891 4159 L HN 0.368 nan 8.230 nan 0.000 0.433 4160 Y N -1.777 118.608 120.300 0.141 0.000 2.553 4160 Y HA 0.564 5.093 4.550 -0.035 0.000 0.347 4160 Y C 0.163 176.179 175.900 0.193 0.000 1.019 4160 Y CA -0.607 57.623 58.100 0.217 0.000 1.032 4160 Y CB 1.797 40.424 38.460 0.278 0.000 1.284 4160 Y HN -0.018 nan 8.280 nan 0.000 0.466 4161 T N -2.032 112.555 114.554 0.054 0.000 2.792 4161 T HA 0.247 4.574 4.350 -0.038 0.000 0.303 4161 T C -1.111 172.892 174.700 -1.161 0.000 1.310 4161 T CA -1.172 60.543 62.100 -0.642 0.000 1.007 4161 T CB 1.447 70.148 68.868 -0.278 0.000 1.335 4161 T HN 0.470 nan 8.240 nan 0.000 0.504 4162 N N 0.702 118.613 118.700 -1.315 0.000 2.971 4162 N HA 0.514 5.231 4.740 -0.038 0.000 0.294 4162 N C 0.476 175.812 175.510 -0.290 0.000 1.210 4162 N CA 1.390 53.983 53.050 -0.761 0.000 1.157 4162 N CB -0.884 37.341 38.487 -0.436 0.000 1.450 4162 N HN 1.187 nan 8.380 nan 0.000 0.527 4163 G N 1.687 110.374 108.800 -0.189 0.000 2.347 4163 G HA2 -0.001 3.936 3.960 -0.038 0.000 0.224 4163 G HA3 -0.001 3.936 3.960 -0.038 0.000 0.224 4163 G C -3.059 171.839 174.900 -0.004 0.000 1.318 4163 G CA -0.705 44.362 45.100 -0.054 0.000 1.016 4163 G HN 0.303 nan 8.290 nan 0.000 0.469 4164 P HA 0.424 nan 4.420 nan 0.000 0.273 4164 P C -0.292 177.045 177.300 0.062 0.000 1.250 4164 P CA 0.269 63.391 63.100 0.035 0.000 0.793 4164 P CB 1.454 33.154 31.700 0.001 0.000 1.011 4165 S N -0.561 115.196 115.700 0.094 0.000 2.537 4165 S HA 0.329 4.776 4.470 -0.038 0.000 0.301 4165 S C 0.896 175.509 174.600 0.021 0.000 1.092 4165 S CA -0.700 57.591 58.200 0.151 0.000 1.048 4165 S CB 0.781 64.198 63.200 0.361 0.000 1.053 4165 S HN 0.421 nan 8.310 nan 0.000 0.501 4166 K N 2.289 122.644 120.400 -0.076 0.000 2.487 4166 K HA 0.169 4.466 4.320 -0.038 0.000 0.192 4166 K C -0.784 175.557 176.600 -0.431 0.000 1.027 4166 K CA 0.633 56.752 56.287 -0.280 0.000 1.054 4166 K CB -0.303 31.963 32.500 -0.391 0.000 0.824 4166 K HN 0.484 nan 8.250 nan 0.000 0.510 4167 Y N -0.111 120.220 120.300 0.050 0.000 2.468 4167 Y HA 0.301 4.830 4.550 -0.036 0.000 0.342 4167 Y C 1.121 177.016 175.900 -0.008 0.000 1.021 4167 Y CA -1.255 56.890 58.100 0.074 0.000 1.079 4167 Y CB 2.043 40.610 38.460 0.178 0.000 1.226 4167 Y HN -0.042 nan 8.280 nan 0.000 0.460 4168 E N 0.853 121.132 120.200 0.132 0.000 2.075 4168 E HA 0.024 4.351 4.350 -0.038 0.000 0.190 4168 E C 0.110 176.658 176.600 -0.088 0.000 0.969 4168 E CA 1.135 57.512 56.400 -0.037 0.000 0.815 4168 E CB 0.271 29.978 29.700 0.011 0.000 0.776 4168 E HN 0.706 nan 8.360 nan 0.000 0.457 4169 T N -3.066 111.600 114.554 0.188 0.000 2.883 4169 T HA 0.816 5.143 4.350 -0.038 0.000 0.296 4169 T C -0.038 174.989 174.700 0.546 0.000 1.117 4169 T CA -0.555 61.775 62.100 0.385 0.000 1.006 4169 T CB 1.894 70.910 68.868 0.246 0.000 1.191 4169 T HN 0.195 nan 8.240 nan 0.000 0.508 4170 G N 0.474 109.596 108.800 0.537 0.000 2.655 4170 G HA2 0.594 4.531 3.960 -0.038 0.000 0.296 4170 G HA3 0.594 4.531 3.960 -0.038 0.000 0.296 4170 G C -1.941 172.856 174.900 -0.172 0.000 1.485 4170 G CA -0.801 44.388 45.100 0.148 0.000 0.869 4170 G HN 1.517 nan 8.290 nan 0.000 0.540 4171 Y N -0.250 119.613 120.300 -0.729 0.000 2.558 4171 Y HA 0.775 5.304 4.550 -0.035 0.000 0.333 4171 Y C -1.564 173.880 175.900 -0.760 0.000 1.125 4171 Y CA -1.687 55.969 58.100 -0.741 0.000 1.039 4171 Y CB 1.302 39.664 38.460 -0.164 0.000 1.331 4171 Y HN 0.710 nan 8.280 nan 0.000 0.456 4172 I N 3.900 124.249 120.570 -0.368 0.000 2.412 4172 I HA 0.511 4.658 4.170 -0.038 0.000 0.296 4172 I C -1.077 175.000 176.117 -0.068 0.000 0.987 4172 I CA -0.874 60.282 61.300 -0.239 0.000 1.180 4172 I CB 1.216 39.215 38.000 -0.001 0.000 1.340 4172 I HN 0.833 nan 8.210 nan 0.000 0.455 4173 K N 7.132 127.385 120.400 -0.244 0.000 2.376 4173 K HA 0.449 4.746 4.320 -0.038 0.000 0.257 4173 K C -1.914 174.361 176.600 -0.543 0.000 0.939 4173 K CA -0.513 55.660 56.287 -0.190 0.000 0.809 4173 K CB 1.187 33.735 32.500 0.080 0.000 1.121 4173 K HN 0.417 nan 8.250 nan 0.000 0.425 4174 F N 4.863 124.472 119.950 -0.567 0.000 2.427 4174 F HA 0.442 4.951 4.527 -0.030 0.000 0.346 4174 F C 0.171 175.685 175.800 -0.477 0.000 1.120 4174 F CA -0.760 56.877 58.000 -0.605 0.000 1.033 4174 F CB 1.239 39.657 39.000 -0.970 0.000 1.126 4174 F HN 0.246 nan 8.300 nan 0.000 0.462 4175 I N 5.523 126.035 120.570 -0.095 0.000 2.371 4175 I HA 0.296 4.443 4.170 -0.038 0.000 0.282 4175 I C -2.468 173.655 176.117 0.010 0.000 1.031 4175 I CA -2.032 59.242 61.300 -0.044 0.000 1.180 4175 I CB 1.065 39.038 38.000 -0.044 0.000 1.336 4175 I HN 0.270 nan 8.210 nan 0.000 0.467 4176 P HA 0.096 nan 4.420 nan 0.000 0.272 4176 P C 0.597 177.926 177.300 0.048 0.000 1.230 4176 P CA -0.439 62.708 63.100 0.078 0.000 0.788 4176 P CB 0.985 32.763 31.700 0.130 0.000 0.949 4177 K N 2.260 122.684 120.400 0.040 0.000 2.015 4177 K HA -0.204 4.094 4.320 -0.038 0.000 0.216 4177 K C 0.991 177.605 176.600 0.025 0.000 1.052 4177 K CA 2.242 58.544 56.287 0.025 0.000 0.937 4177 K CB -0.397 32.116 32.500 0.022 0.000 0.719 4177 K HN 0.387 nan 8.250 nan 0.000 0.446 4178 N N -1.823 116.896 118.700 0.032 0.000 2.166 4178 N HA 0.038 4.755 4.740 -0.038 0.000 0.222 4178 N C -0.074 175.459 175.510 0.038 0.000 1.282 4178 N CA 0.558 53.625 53.050 0.029 0.000 0.890 4178 N CB 0.550 39.051 38.487 0.022 0.000 1.114 4178 N HN 0.208 nan 8.380 nan 0.000 0.494 4179 K N 1.629 122.060 120.400 0.052 0.000 2.143 4179 K HA 0.171 4.468 4.320 -0.038 0.000 0.239 4179 K C 0.400 177.049 176.600 0.081 0.000 1.048 4179 K CA -0.014 56.312 56.287 0.065 0.000 0.867 4179 K CB -0.124 32.425 32.500 0.082 0.000 1.088 4179 K HN 0.126 nan 8.250 nan 0.000 0.510 4180 E N 0.664 120.921 120.200 0.095 0.000 2.366 4180 E HA 0.251 4.578 4.350 -0.038 0.000 0.266 4180 E C 0.243 176.949 176.600 0.177 0.000 1.051 4180 E CA -0.081 56.385 56.400 0.110 0.000 0.884 4180 E CB 1.037 30.796 29.700 0.099 0.000 1.006 4180 E HN 0.702 nan 8.360 nan 0.000 0.417 4181 S N 1.986 117.769 115.700 0.140 0.000 2.632 4181 S HA 0.550 4.997 4.470 -0.038 0.000 0.267 4181 S C -0.411 174.327 174.600 0.230 0.000 1.276 4181 S CA -0.709 57.560 58.200 0.114 0.000 0.998 4181 S CB 0.318 63.540 63.200 0.036 0.000 0.953 4181 S HN 0.465 nan 8.310 nan 0.000 0.547 4182 F N -1.488 118.520 119.950 0.095 0.000 2.662 4182 F HA 0.869 5.378 4.527 -0.030 0.000 0.312 4182 F C -1.170 174.666 175.800 0.060 0.000 1.113 4182 F CA -1.415 56.607 58.000 0.037 0.000 0.951 4182 F CB 0.952 39.892 39.000 -0.099 0.000 1.344 4182 F HN 0.839 nan 8.300 nan 0.000 0.462 4183 W N 0.601 121.889 121.300 -0.021 0.000 3.029 4183 W HA 0.799 5.438 4.660 -0.036 0.000 0.339 4183 W C -2.735 173.772 176.519 -0.020 0.000 1.198 4183 W CA -2.290 54.970 57.345 -0.141 0.000 1.148 4183 W CB 0.964 30.372 29.460 -0.086 0.000 1.451 4183 W HN 0.647 nan 8.180 nan 0.000 0.564 4184 F N 1.376 121.551 119.950 0.375 0.000 2.556 4184 F HA 0.177 4.684 4.527 -0.034 0.000 0.314 4184 F C 0.186 176.203 175.800 0.362 0.000 1.106 4184 F CA -1.028 57.089 58.000 0.195 0.000 0.911 4184 F CB 2.110 41.270 39.000 0.266 0.000 1.190 4184 F HN 0.121 nan 8.300 nan 0.000 0.448 4185 D N 2.519 123.229 120.400 0.517 0.000 2.308 4185 D HA 0.153 4.770 4.640 -0.038 0.000 0.251 4185 D C 0.639 177.271 176.300 0.552 0.000 1.127 4185 D CA 0.027 54.334 54.000 0.512 0.000 0.876 4185 D CB 0.851 41.925 40.800 0.456 0.000 1.176 4185 D HN 0.505 nan 8.370 nan 0.000 0.446 4186 F N 1.934 122.016 119.950 0.220 0.000 2.293 4186 F HA -0.057 4.447 4.527 -0.038 0.000 0.300 4186 F C 0.745 176.363 175.800 -0.303 0.000 1.086 4186 F CA 0.342 58.267 58.000 -0.126 0.000 1.375 4186 F CB 0.212 38.865 39.000 -0.578 0.000 1.045 4186 F HN 0.229 nan 8.300 nan 0.000 0.516 4187 F N 0.258 120.507 119.950 0.498 0.000 2.492 4187 F HA 0.381 4.884 4.527 -0.039 0.000 0.327 4187 F C -2.051 173.916 175.800 0.278 0.000 1.079 4187 F CA -2.852 55.307 58.000 0.266 0.000 0.967 4187 F CB 0.790 39.951 39.000 0.267 0.000 1.169 4187 F HN -0.365 nan 8.300 nan 0.000 0.472 4188 P HA 0.190 nan 4.420 nan 0.000 0.306 4188 P C -1.026 176.050 177.300 -0.374 0.000 1.309 4188 P CA -0.491 62.524 63.100 -0.143 0.000 0.759 4188 P CB 0.904 32.155 31.700 -0.747 0.000 1.314 4189 E N -0.011 119.988 120.200 -0.335 0.000 2.373 4189 E HA 0.093 4.420 4.350 -0.038 0.000 0.263 4189 E C -1.645 174.972 176.600 0.029 0.000 1.073 4189 E CA -1.485 54.736 56.400 -0.299 0.000 0.894 4189 E CB -0.410 29.233 29.700 -0.096 0.000 1.008 4189 E HN 0.289 nan 8.360 nan 0.000 0.420 4190 P HA -0.233 nan 4.420 nan 0.000 0.219 4190 P C -0.367 177.058 177.300 0.210 0.000 1.161 4190 P CA 1.600 64.775 63.100 0.125 0.000 0.909 4190 P CB 0.210 31.958 31.700 0.080 0.000 0.793 4191 E N -0.375 119.918 120.200 0.156 0.000 2.073 4191 E HA 0.347 4.674 4.350 -0.038 0.000 0.269 4191 E C -0.286 176.394 176.600 0.133 0.000 0.917 4191 E CA -0.462 55.993 56.400 0.092 0.000 0.757 4191 E CB 0.635 30.356 29.700 0.036 0.000 1.111 4191 E HN 0.218 nan 8.360 nan 0.000 0.410 4192 F N -0.651 119.318 119.950 0.032 0.000 2.691 4192 F HA 0.778 5.284 4.527 -0.036 0.000 0.334 4192 F C -0.463 175.375 175.800 0.063 0.000 1.107 4192 F CA -1.053 56.974 58.000 0.045 0.000 0.991 4192 F CB 1.853 40.883 39.000 0.049 0.000 1.400 4192 F HN -0.028 nan 8.300 nan 0.000 0.503 4193 T N 0.366 115.019 114.554 0.165 0.000 2.916 4193 T HA 0.229 4.556 4.350 -0.038 0.000 0.298 4193 T C 0.289 175.166 174.700 0.295 0.000 1.031 4193 T CA -0.352 61.800 62.100 0.087 0.000 0.993 4193 T CB 1.941 70.849 68.868 0.066 0.000 1.045 4193 T HN 0.813 nan 8.240 nan 0.000 0.454 4194 Q N 1.249 121.202 119.800 0.255 0.000 2.133 4194 Q HA -0.144 4.173 4.340 -0.038 0.000 0.208 4194 Q C 2.189 178.166 176.000 -0.038 0.000 0.991 4194 Q CA 1.885 57.825 55.803 0.228 0.000 0.867 4194 Q CB -0.161 28.695 28.738 0.196 0.000 0.911 4194 Q HN 0.633 nan 8.270 nan 0.000 0.417 4195 S N -0.169 115.349 115.700 -0.304 0.000 2.382 4195 S HA -0.135 4.312 4.470 -0.038 0.000 0.228 4195 S C 1.725 176.257 174.600 -0.112 0.000 1.027 4195 S CA 1.024 58.912 58.200 -0.520 0.000 0.991 4195 S CB 0.104 63.054 63.200 -0.417 0.000 0.823 4195 S HN 0.181 nan 8.310 nan 0.000 0.469 4196 K N 0.061 120.451 120.400 -0.017 0.000 2.062 4196 K HA -0.016 4.281 4.320 -0.038 0.000 0.205 4196 K C 1.878 178.439 176.600 -0.065 0.000 1.051 4196 K CA 1.124 57.400 56.287 -0.019 0.000 0.941 4196 K CB -0.941 31.594 32.500 0.058 0.000 0.719 4196 K HN 0.584 nan 8.250 nan 0.000 0.440 4197 Y N 1.846 122.123 120.300 -0.037 0.000 2.224 4197 Y HA -0.126 4.400 4.550 -0.039 0.000 0.289 4197 Y C 1.810 177.591 175.900 -0.197 0.000 1.146 4197 Y CA 1.290 59.346 58.100 -0.072 0.000 1.182 4197 Y CB -0.263 38.196 38.460 -0.002 0.000 0.983 4197 Y HN -0.079 nan 8.280 nan 0.000 0.524 4198 L N -0.102 120.986 121.223 -0.226 0.000 2.622 4198 L HA -0.146 4.171 4.340 -0.038 0.000 0.233 4198 L C 2.109 178.537 176.870 -0.737 0.000 1.156 4198 L CA 0.377 55.031 54.840 -0.310 0.000 0.866 4198 L CB -0.444 41.737 42.059 0.204 0.000 0.980 4198 L HN 0.335 nan 8.230 nan 0.000 0.448 4199 M N 0.167 119.203 119.600 -0.941 0.000 2.435 4199 M HA -0.184 4.273 4.480 -0.038 0.000 0.262 4199 M C 2.165 178.017 176.300 -0.747 0.000 1.065 4199 M CA 1.526 56.172 55.300 -1.091 0.000 1.076 4199 M CB -0.455 31.727 32.600 -0.697 0.000 1.403 4199 M HN 0.390 nan 8.290 nan 0.000 0.454 4200 I N -2.961 117.098 120.570 -0.852 0.000 2.800 4200 I HA -0.241 3.906 4.170 -0.038 0.000 0.266 4200 I C 1.031 176.641 176.117 -0.844 0.000 1.249 4200 I CA 1.395 62.134 61.300 -0.934 0.000 1.458 4200 I CB -0.715 36.455 38.000 -1.384 0.000 1.093 4200 I HN 0.171 nan 8.210 nan 0.000 0.466 4201 Y N 0.986 121.049 120.300 -0.394 0.000 2.458 4201 Y HA 0.234 4.761 4.550 -0.040 0.000 0.256 4201 Y C 2.280 178.137 175.900 -0.072 0.000 1.159 4201 Y CA -0.495 57.495 58.100 -0.185 0.000 1.261 4201 Y CB -0.385 38.043 38.460 -0.054 0.000 1.119 4201 Y HN 0.114 nan 8.280 nan 0.000 0.524 4202 K N 1.298 121.681 120.400 -0.028 0.000 2.103 4202 K HA -0.222 4.076 4.320 -0.038 0.000 0.207 4202 K C 1.030 177.658 176.600 0.048 0.000 1.048 4202 K CA 2.152 58.476 56.287 0.061 0.000 0.930 4202 K CB -0.110 32.347 32.500 -0.072 0.000 0.716 4202 K HN 0.452 nan 8.250 nan 0.000 0.444 4203 D N -0.676 119.713 120.400 -0.018 0.000 2.371 4203 D HA -0.155 4.462 4.640 -0.038 0.000 0.221 4203 D C 0.382 176.693 176.300 0.018 0.000 0.986 4203 D CA 0.671 54.660 54.000 -0.018 0.000 0.899 4203 D CB -0.332 40.422 40.800 -0.078 0.000 0.902 4203 D HN 0.301 nan 8.370 nan 0.000 0.530 4204 N N -0.284 118.447 118.700 0.051 0.000 2.708 4204 N HA -0.279 4.439 4.740 -0.038 0.000 0.251 4204 N C -0.854 174.672 175.510 0.026 0.000 1.123 4204 N CA 1.002 54.087 53.050 0.058 0.000 0.739 4204 N CB -1.257 37.284 38.487 0.090 0.000 1.113 4204 N HN 0.509 nan 8.380 nan 0.000 0.561 4205 E N 0.430 120.616 120.200 -0.023 0.000 2.765 4205 E HA 0.036 4.363 4.350 -0.038 0.000 0.256 4205 E C 0.071 176.651 176.600 -0.032 0.000 0.935 4205 E CA 1.167 57.510 56.400 -0.096 0.000 0.954 4205 E CB 0.257 29.774 29.700 -0.305 0.000 0.908 4205 E HN 0.349 nan 8.360 nan 0.000 0.500 4206 T N 2.182 116.729 114.554 -0.011 0.000 2.932 4206 T HA 0.733 5.060 4.350 -0.038 0.000 0.289 4206 T C -0.235 174.481 174.700 0.028 0.000 1.039 4206 T CA -0.995 61.110 62.100 0.008 0.000 1.024 4206 T CB 0.825 69.708 68.868 0.024 0.000 1.090 4206 T HN 0.329 nan 8.240 nan 0.000 0.496 4207 L N 0.676 121.915 121.223 0.027 0.000 2.327 4207 L HA 0.583 4.900 4.340 -0.038 0.000 0.258 4207 L C -0.898 175.991 176.870 0.031 0.000 1.024 4207 L CA -1.260 53.610 54.840 0.050 0.000 0.825 4207 L CB 1.987 44.088 42.059 0.071 0.000 1.386 4207 L HN 0.658 nan 8.230 nan 0.000 0.417 4208 D N -0.293 120.129 120.400 0.036 0.000 2.339 4208 D HA 0.136 4.753 4.640 -0.038 0.000 0.241 4208 D C 1.077 177.388 176.300 0.019 0.000 1.183 4208 D CA 0.056 54.069 54.000 0.021 0.000 0.859 4208 D CB 1.328 42.141 40.800 0.022 0.000 1.067 4208 D HN 0.556 nan 8.370 nan 0.000 0.484 4209 S N 3.266 118.970 115.700 0.007 0.000 2.399 4209 S HA -0.253 4.194 4.470 -0.038 0.000 0.231 4209 S C 1.675 176.275 174.600 0.001 0.000 1.022 4209 S CA 0.984 59.186 58.200 0.004 0.000 0.983 4209 S CB -0.300 62.895 63.200 -0.009 0.000 0.803 4209 S HN 0.546 nan 8.310 nan 0.000 0.480 4210 N N 1.749 120.449 118.700 -0.000 0.000 2.459 4210 N HA -0.043 4.674 4.740 -0.038 0.000 0.181 4210 N C 1.267 176.775 175.510 -0.003 0.000 1.046 4210 N CA 1.482 54.530 53.050 -0.003 0.000 0.904 4210 N CB -0.079 38.407 38.487 -0.002 0.000 0.964 4210 N HN 0.718 nan 8.380 nan 0.000 0.444 4211 T N -4.519 110.037 114.554 0.003 0.000 3.144 4211 T HA 0.358 4.685 4.350 -0.038 0.000 0.290 4211 T C -0.034 174.670 174.700 0.007 0.000 0.966 4211 T CA -0.617 61.485 62.100 0.003 0.000 0.907 4211 T CB -0.125 68.747 68.868 0.007 0.000 1.152 4211 T HN -0.140 nan 8.240 nan 0.000 0.532 4212 S N 1.812 117.521 115.700 0.014 0.000 2.617 4212 S HA 0.586 5.033 4.470 -0.038 0.000 0.283 4212 S C -0.388 174.212 174.600 -0.000 0.000 1.189 4212 S CA -0.769 57.447 58.200 0.026 0.000 1.036 4212 S CB 1.584 64.825 63.200 0.068 0.000 1.014 4212 S HN 0.498 nan 8.310 nan 0.000 0.522 4213 Q N 0.860 120.650 119.800 -0.017 0.000 2.351 4213 Q HA 0.682 4.999 4.340 -0.038 0.000 0.273 4213 Q C -1.064 174.861 176.000 -0.124 0.000 1.077 4213 Q CA -0.647 55.112 55.803 -0.073 0.000 0.843 4213 Q CB 1.946 30.636 28.738 -0.080 0.000 1.367 4213 Q HN 0.551 nan 8.270 nan 0.000 0.449 4214 I N 0.737 121.179 120.570 -0.213 0.000 2.582 4214 I HA 0.393 4.540 4.170 -0.038 0.000 0.292 4214 I C -0.918 174.977 176.117 -0.371 0.000 1.066 4214 I CA -0.531 60.552 61.300 -0.361 0.000 1.053 4214 I CB 2.297 40.070 38.000 -0.378 0.000 1.241 4214 I HN 0.508 nan 8.210 nan 0.000 0.421 4215 E N 4.432 124.386 120.200 -0.411 0.000 2.275 4215 E HA 0.610 4.937 4.350 -0.038 0.000 0.270 4215 E C -1.518 174.766 176.600 -0.527 0.000 0.882 4215 E CA -0.651 55.489 56.400 -0.434 0.000 0.758 4215 E CB 3.320 32.850 29.700 -0.283 0.000 1.195 4215 E HN 0.221 nan 8.360 nan 0.000 0.419 4216 V N 3.175 122.692 119.914 -0.662 0.000 2.628 4216 V HA 0.455 4.552 4.120 -0.038 0.000 0.306 4216 V C -1.280 174.239 176.094 -0.960 0.000 1.045 4216 V CA -0.728 61.190 62.300 -0.635 0.000 0.905 4216 V CB 1.138 32.785 31.823 -0.293 0.000 0.997 4216 V HN 0.595 nan 8.190 nan 0.000 0.436 4217 Y N 4.297 124.139 120.300 -0.763 0.000 2.346 4217 Y HA 0.719 5.243 4.550 -0.044 0.000 0.332 4217 Y C -0.272 175.329 175.900 -0.498 0.000 0.985 4217 Y CA -0.539 57.157 58.100 -0.674 0.000 1.112 4217 Y CB 1.734 39.597 38.460 -0.995 0.000 1.170 4217 Y HN 0.387 nan 8.280 nan 0.000 0.447 4218 L N 2.807 123.937 121.223 -0.155 0.000 2.333 4218 L HA 0.847 5.164 4.340 -0.038 0.000 0.263 4218 L C -0.366 176.542 176.870 0.064 0.000 1.014 4218 L CA -0.997 53.797 54.840 -0.078 0.000 0.820 4218 L CB 2.746 44.615 42.059 -0.317 0.000 1.352 4218 L HN 0.656 nan 8.230 nan 0.000 0.421 4219 T N -2.775 111.881 114.554 0.170 0.000 2.900 4219 T HA 0.649 4.976 4.350 -0.038 0.000 0.295 4219 T C -0.106 174.743 174.700 0.248 0.000 1.044 4219 T CA -0.566 61.637 62.100 0.172 0.000 0.995 4219 T CB 1.994 70.935 68.868 0.122 0.000 1.072 4219 T HN 0.719 nan 8.240 nan 0.000 0.473 4220 T N -0.463 114.195 114.554 0.173 0.000 2.923 4220 T HA 0.653 4.980 4.350 -0.038 0.000 0.282 4220 T C 0.275 174.996 174.700 0.035 0.000 1.137 4220 T CA -0.567 61.594 62.100 0.103 0.000 0.958 4220 T CB 0.183 69.079 68.868 0.047 0.000 1.961 4220 T HN 1.181 nan 8.240 nan 0.000 0.586 4221 K N 0.000 120.393 120.400 -0.012 0.000 2.780 4221 K HA 0.000 4.297 4.320 -0.038 0.000 0.191 4221 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 4221 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4221 K HN 0.000 nan 8.250 nan 0.000 0.543