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 3kv3_1_R DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE STTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 A N 0.879 123.683 122.820 -0.026 0.000 2.435 2 A HA 0.746 5.057 4.320 -0.015 0.000 0.304 2 A C -0.435 177.126 177.584 -0.039 0.000 1.064 2 A CA -0.468 51.548 52.037 -0.034 0.000 0.727 2 A CB 1.597 20.575 19.000 -0.036 0.000 1.284 2 A HN -0.031 nan 8.150 nan 0.000 0.415 3 V N 2.274 122.160 119.914 -0.046 0.000 2.529 3 V HA 0.051 4.161 4.120 -0.015 0.000 0.292 3 V C 0.434 176.491 176.094 -0.061 0.000 1.028 3 V CA 0.457 62.726 62.300 -0.053 0.000 1.074 3 V CB 0.334 32.123 31.823 -0.057 0.000 0.958 3 V HN 0.778 nan 8.190 nan 0.000 0.481 4 K N 4.244 124.604 120.400 -0.066 0.000 2.262 4 K HA 0.514 4.824 4.320 -0.015 0.000 0.282 4 K C -0.745 175.785 176.600 -0.116 0.000 1.066 4 K CA -0.334 55.907 56.287 -0.077 0.000 0.901 4 K CB 1.409 33.869 32.500 -0.066 0.000 1.089 4 K HN 0.486 nan 8.250 nan 0.000 0.476 5 V N 2.128 121.972 119.914 -0.116 0.000 2.547 5 V HA 0.609 4.719 4.120 -0.015 0.000 0.299 5 V C -0.225 175.754 176.094 -0.191 0.000 1.040 5 V CA -0.916 61.295 62.300 -0.150 0.000 0.913 5 V CB 1.642 33.408 31.823 -0.095 0.000 0.992 5 V HN 0.861 nan 8.190 nan 0.000 0.449 6 A N 4.803 127.424 122.820 -0.332 0.000 2.355 6 A HA 0.857 5.168 4.320 -0.015 0.000 0.317 6 A C -0.813 176.639 177.584 -0.221 0.000 1.094 6 A CA -0.569 51.239 52.037 -0.381 0.000 0.764 6 A CB 0.845 19.223 19.000 -1.036 0.000 1.230 6 A HN 0.759 nan 8.150 nan 0.000 0.448 7 I N 2.362 122.932 120.570 -0.000 0.000 2.312 7 I HA 0.168 4.329 4.170 -0.015 0.000 0.290 7 I C -0.133 176.099 176.117 0.190 0.000 1.008 7 I CA -0.441 60.933 61.300 0.123 0.000 1.226 7 I CB 1.271 39.452 38.000 0.302 0.000 1.371 7 I HN 0.636 nan 8.210 nan 0.000 0.468 8 N N 5.215 124.006 118.700 0.152 0.000 2.437 8 N HA 0.510 5.241 4.740 -0.015 0.000 0.243 8 N C -0.132 175.541 175.510 0.270 0.000 1.041 8 N CA 0.272 53.473 53.050 0.251 0.000 0.940 8 N CB 0.924 39.559 38.487 0.247 0.000 1.133 8 N HN 0.822 nan 8.380 nan 0.000 0.506 9 G N 3.053 112.036 108.800 0.306 0.000 2.826 9 G HA2 -0.201 3.750 3.960 -0.015 0.000 0.623 9 G HA3 -0.201 3.750 3.960 -0.015 0.000 0.623 9 G C -0.581 174.517 174.900 0.330 0.000 1.127 9 G CA -0.825 44.456 45.100 0.301 0.000 1.165 9 G HN 0.491 nan 8.290 nan 0.000 0.504 10 F N 3.376 123.406 119.950 0.134 0.000 2.833 10 F HA 0.489 5.005 4.527 -0.019 0.000 0.327 10 F C 1.290 177.138 175.800 0.079 0.000 1.184 10 F CA 0.127 58.185 58.000 0.097 0.000 1.328 10 F CB -0.174 38.870 39.000 0.073 0.000 1.440 10 F HN 0.591 nan 8.300 nan 0.000 0.569 11 G N 0.953 109.793 108.800 0.067 0.000 2.574 11 G HA2 0.143 4.093 3.960 -0.015 0.000 0.248 11 G HA3 0.143 4.093 3.960 -0.015 0.000 0.248 11 G C 1.109 175.973 174.900 -0.060 0.000 1.422 11 G CA -0.440 44.676 45.100 0.027 0.000 1.051 11 G HN 0.159 nan 8.290 nan 0.000 0.560 12 R N -0.774 119.721 120.500 -0.008 0.000 2.082 12 R HA -0.082 4.249 4.340 -0.015 0.000 0.234 12 R C 2.464 178.760 176.300 -0.007 0.000 1.136 12 R CA 0.963 57.051 56.100 -0.019 0.000 0.935 12 R CB -1.005 29.303 30.300 0.014 0.000 0.842 12 R HN 0.401 nan 8.270 nan 0.000 0.430 13 I N 0.498 121.098 120.570 0.051 0.000 2.208 13 I HA -0.149 4.012 4.170 -0.015 0.000 0.245 13 I C 2.490 178.648 176.117 0.069 0.000 1.097 13 I CA 1.626 62.987 61.300 0.103 0.000 1.363 13 I CB -1.880 36.226 38.000 0.177 0.000 1.051 13 I HN 0.263 nan 8.210 nan 0.000 0.413 14 G N 1.007 109.832 108.800 0.042 0.000 2.421 14 G HA2 -0.232 3.719 3.960 -0.015 0.000 0.216 14 G HA3 -0.232 3.719 3.960 -0.015 0.000 0.216 14 G C 1.874 176.705 174.900 -0.115 0.000 1.171 14 G CA 0.373 45.502 45.100 0.048 0.000 0.775 14 G HN 0.329 nan 8.290 nan 0.000 0.543 15 R N -0.107 120.122 120.500 -0.451 0.000 2.075 15 R HA 0.115 4.446 4.340 -0.015 0.000 0.232 15 R C 2.632 178.835 176.300 -0.163 0.000 1.126 15 R CA 0.787 56.490 56.100 -0.662 0.000 0.963 15 R CB -0.513 29.310 30.300 -0.795 0.000 0.858 15 R HN 0.327 nan 8.270 nan 0.000 0.435 16 L N 0.358 121.537 121.223 -0.075 0.000 2.093 16 L HA -0.098 4.233 4.340 -0.015 0.000 0.208 16 L C 2.734 179.639 176.870 0.059 0.000 1.085 16 L CA 1.070 55.921 54.840 0.018 0.000 0.755 16 L CB -0.705 41.370 42.059 0.027 0.000 0.904 16 L HN 0.223 nan 8.230 nan 0.000 0.435 17 A N 0.215 123.076 122.820 0.067 0.000 1.908 17 A HA -0.284 4.027 4.320 -0.015 0.000 0.218 17 A C 2.191 179.838 177.584 0.105 0.000 1.181 17 A CA 1.585 53.665 52.037 0.071 0.000 0.627 17 A CB -0.885 18.165 19.000 0.083 0.000 0.818 17 A HN 0.384 nan 8.150 nan 0.000 0.445 18 F N 0.698 120.674 119.950 0.043 0.000 2.065 18 F HA -0.255 4.266 4.527 -0.011 0.000 0.298 18 F C 2.493 178.339 175.800 0.078 0.000 1.112 18 F CA 2.245 60.303 58.000 0.097 0.000 1.212 18 F CB -0.203 38.920 39.000 0.206 0.000 0.975 18 F HN 0.136 nan 8.300 nan 0.000 0.476 19 R N -0.300 120.341 120.500 0.236 0.000 2.083 19 R HA -0.167 4.164 4.340 -0.015 0.000 0.237 19 R C 2.336 178.678 176.300 0.070 0.000 1.137 19 R CA 1.396 57.630 56.100 0.222 0.000 0.951 19 R CB -0.453 29.994 30.300 0.245 0.000 0.851 19 R HN 0.160 nan 8.270 nan 0.000 0.434 20 R N 0.823 121.337 120.500 0.023 0.000 2.096 20 R HA -0.065 4.266 4.340 -0.015 0.000 0.235 20 R C 2.189 178.446 176.300 -0.071 0.000 1.127 20 R CA 1.240 57.324 56.100 -0.026 0.000 0.968 20 R CB -0.550 29.727 30.300 -0.038 0.000 0.861 20 R HN 0.315 nan 8.270 nan 0.000 0.440 21 I N 1.157 121.661 120.570 -0.111 0.000 2.394 21 I HA -0.254 3.907 4.170 -0.015 0.000 0.251 21 I C 2.148 178.162 176.117 -0.171 0.000 1.136 21 I CA 0.876 62.084 61.300 -0.154 0.000 1.425 21 I CB -0.174 37.714 38.000 -0.187 0.000 1.079 21 I HN 0.048 nan 8.210 nan 0.000 0.425 22 Q N 0.783 120.468 119.800 -0.191 0.000 2.197 22 Q HA -0.241 4.090 4.340 -0.015 0.000 0.207 22 Q C 1.381 177.337 176.000 -0.073 0.000 0.984 22 Q CA 1.498 57.230 55.803 -0.119 0.000 0.869 22 Q CB -0.442 28.291 28.738 -0.009 0.000 0.906 22 Q HN 0.594 nan 8.270 nan 0.000 0.426 23 E N -0.242 119.918 120.200 -0.067 0.000 2.403 23 E HA 0.141 4.482 4.350 -0.015 0.000 0.188 23 E C -0.738 175.822 176.600 -0.066 0.000 1.056 23 E CA -0.143 56.221 56.400 -0.059 0.000 0.892 23 E CB 0.763 30.431 29.700 -0.053 0.000 1.049 23 E HN -0.107 nan 8.360 nan 0.000 0.465 24 V N 1.653 121.523 119.914 -0.074 0.000 2.498 24 V HA 0.082 4.193 4.120 -0.015 0.000 0.283 24 V C -0.149 175.904 176.094 -0.068 0.000 1.015 24 V CA -0.876 61.380 62.300 -0.074 0.000 0.867 24 V CB 1.650 33.420 31.823 -0.089 0.000 1.025 24 V HN 0.149 nan 8.190 nan 0.000 0.441 25 E N 2.646 122.813 120.200 -0.054 0.000 2.404 25 E HA 0.390 4.731 4.350 -0.015 0.000 0.261 25 E C 1.290 177.862 176.600 -0.047 0.000 1.074 25 E CA 1.149 57.521 56.400 -0.047 0.000 0.917 25 E CB 1.098 30.777 29.700 -0.036 0.000 0.965 25 E HN 1.042 nan 8.360 nan 0.000 0.433 26 G N 2.934 111.708 108.800 -0.044 0.000 2.217 26 G HA2 -0.239 3.712 3.960 -0.015 0.000 0.246 26 G HA3 -0.239 3.712 3.960 -0.015 0.000 0.246 26 G C -0.007 174.863 174.900 -0.051 0.000 0.990 26 G CA 0.277 45.351 45.100 -0.043 0.000 0.627 26 G HN 0.416 nan 8.290 nan 0.000 0.522 27 L N 0.211 121.397 121.223 -0.062 0.000 2.362 27 L HA 0.823 5.154 4.340 -0.015 0.000 0.271 27 L C -0.248 176.574 176.870 -0.081 0.000 1.002 27 L CA -0.779 54.018 54.840 -0.072 0.000 0.818 27 L CB 2.243 44.252 42.059 -0.082 0.000 1.298 27 L HN 0.199 nan 8.230 nan 0.000 0.420 28 E N 1.712 121.866 120.200 -0.078 0.000 2.287 28 E HA 0.328 4.668 4.350 -0.015 0.000 0.274 28 E C -1.650 174.911 176.600 -0.065 0.000 0.896 28 E CA -0.583 55.771 56.400 -0.077 0.000 0.788 28 E CB 2.765 32.434 29.700 -0.053 0.000 1.244 28 E HN 0.270 nan 8.360 nan 0.000 0.408 29 V N 5.297 125.173 119.914 -0.062 0.000 2.405 29 V HA 0.042 4.152 4.120 -0.015 0.000 0.264 29 V C 1.210 177.334 176.094 0.050 0.000 1.048 29 V CA 0.032 62.347 62.300 0.025 0.000 0.966 29 V CB 0.823 32.751 31.823 0.174 0.000 1.015 29 V HN 0.660 nan 8.190 nan 0.000 0.477 30 V N 2.278 122.196 119.914 0.007 0.000 3.644 30 V HA 0.729 4.840 4.120 -0.015 0.000 0.267 30 V C 0.632 176.736 176.094 0.016 0.000 1.277 30 V CA 0.809 63.112 62.300 0.005 0.000 1.096 30 V CB 0.129 31.953 31.823 0.002 0.000 0.828 30 V HN 0.858 nan 8.190 nan 0.000 0.446 31 A N -0.799 122.044 122.820 0.037 0.000 2.606 31 A HA 0.834 5.145 4.320 -0.015 0.000 0.293 31 A C -1.354 176.293 177.584 0.104 0.000 1.082 31 A CA -0.396 51.712 52.037 0.119 0.000 0.685 31 A CB 2.223 21.474 19.000 0.417 0.000 1.284 31 A HN 0.487 nan 8.150 nan 0.000 0.408 32 V N 1.282 121.260 119.914 0.107 0.000 2.808 32 V HA 0.619 4.730 4.120 -0.015 0.000 0.308 32 V C -0.909 175.317 176.094 0.220 0.000 1.099 32 V CA -0.572 61.768 62.300 0.067 0.000 0.920 32 V CB 2.311 33.944 31.823 -0.315 0.000 1.014 32 V HN 1.052 nan 8.190 nan 0.000 0.425 33 N N 3.101 121.979 118.700 0.296 0.000 2.225 33 N HA 0.631 5.361 4.740 -0.015 0.000 0.298 33 N C -1.264 174.392 175.510 0.243 0.000 1.076 33 N CA -0.406 52.828 53.050 0.306 0.000 0.792 33 N CB 2.341 41.051 38.487 0.370 0.000 1.498 33 N HN 0.803 nan 8.380 nan 0.000 0.474 34 D N 1.725 122.240 120.400 0.191 0.000 3.103 34 D HA 0.303 4.934 4.640 -0.015 0.000 0.337 34 D C -0.780 175.595 176.300 0.126 0.000 1.356 34 D CA -0.276 53.832 54.000 0.180 0.000 0.951 34 D CB 0.744 41.667 40.800 0.205 0.000 1.438 34 D HN 0.460 nan 8.370 nan 0.000 0.562 35 L N 0.957 122.243 121.223 0.106 0.000 3.110 35 L HA 0.291 4.622 4.340 -0.015 0.000 0.266 35 L C 0.521 177.426 176.870 0.058 0.000 1.257 35 L CA 0.098 54.978 54.840 0.067 0.000 1.038 35 L CB 1.081 43.168 42.059 0.046 0.000 1.395 35 L HN 0.186 nan 8.230 nan 0.000 0.566 36 T N -1.333 113.261 114.554 0.065 0.000 2.778 36 T HA 0.374 4.714 4.350 -0.015 0.000 0.293 36 T C -1.577 173.146 174.700 0.039 0.000 1.144 36 T CA -0.572 61.559 62.100 0.051 0.000 1.010 36 T CB 1.791 70.698 68.868 0.064 0.000 1.325 36 T HN 0.275 nan 8.240 nan 0.000 0.515 37 D N 0.238 120.655 120.400 0.027 0.000 2.432 37 D HA 0.352 4.982 4.640 -0.015 0.000 0.258 37 D C 0.570 176.879 176.300 0.016 0.000 1.146 37 D CA -0.414 53.596 54.000 0.016 0.000 1.015 37 D CB 0.330 41.134 40.800 0.007 0.000 1.107 37 D HN 0.343 nan 8.370 nan 0.000 0.529 38 D N -0.546 119.862 120.400 0.014 0.000 2.144 38 D HA -0.132 4.499 4.640 -0.015 0.000 0.200 38 D C 1.213 177.513 176.300 -0.000 0.000 0.978 38 D CA 1.039 55.058 54.000 0.031 0.000 0.833 38 D CB -0.294 40.535 40.800 0.049 0.000 0.961 38 D HN 0.547 nan 8.370 nan 0.000 0.470 39 D N -0.438 119.965 120.400 0.005 0.000 2.116 39 D HA -0.190 4.441 4.640 -0.015 0.000 0.193 39 D C 1.920 178.230 176.300 0.016 0.000 0.998 39 D CA 1.159 55.162 54.000 0.005 0.000 0.836 39 D CB 0.027 40.826 40.800 -0.002 0.000 0.951 39 D HN -0.004 nan 8.370 nan 0.000 0.449 40 M N -0.242 119.367 119.600 0.016 0.000 2.086 40 M HA -0.055 4.416 4.480 -0.015 0.000 0.261 40 M C 1.734 178.070 176.300 0.060 0.000 1.067 40 M CA 1.419 56.746 55.300 0.046 0.000 1.116 40 M CB -0.365 32.260 32.600 0.041 0.000 1.348 40 M HN 0.094 nan 8.290 nan 0.000 0.407 41 L N -0.270 120.958 121.223 0.008 0.000 1.990 41 L HA -0.226 4.105 4.340 -0.015 0.000 0.213 41 L C 2.585 179.302 176.870 -0.255 0.000 1.072 41 L CA 1.505 56.323 54.840 -0.036 0.000 0.755 41 L CB -1.339 40.646 42.059 -0.123 0.000 0.889 41 L HN 0.472 nan 8.230 nan 0.000 0.432 42 A N -0.738 121.837 122.820 -0.409 0.000 1.908 42 A HA -0.310 4.001 4.320 -0.015 0.000 0.218 42 A C 2.095 179.552 177.584 -0.211 0.000 1.181 42 A CA 2.097 53.836 52.037 -0.497 0.000 0.627 42 A CB -0.906 17.913 19.000 -0.302 0.000 0.818 42 A HN 0.551 nan 8.150 nan 0.000 0.445 43 H N -0.298 118.703 119.070 -0.116 0.000 2.353 43 H HA 0.047 4.604 4.556 0.002 0.000 0.300 43 H C 1.614 176.965 175.328 0.038 0.000 1.090 43 H CA 1.872 57.934 56.048 0.023 0.000 1.327 43 H CB -0.172 29.633 29.762 0.071 0.000 1.383 43 H HN 0.371 nan 8.280 nan 0.000 0.508 44 L N -0.184 121.072 121.223 0.056 0.000 2.478 44 L HA -0.032 4.299 4.340 -0.015 0.000 0.223 44 L C 2.016 178.805 176.870 -0.135 0.000 1.140 44 L CA 0.128 54.966 54.840 -0.003 0.000 0.842 44 L CB -0.092 41.993 42.059 0.042 0.000 0.953 44 L HN 0.306 nan 8.230 nan 0.000 0.452 45 L N -0.084 121.011 121.223 -0.212 0.000 2.068 45 L HA -0.091 4.240 4.340 -0.015 0.000 0.204 45 L C 2.419 179.099 176.870 -0.316 0.000 1.076 45 L CA 1.700 56.343 54.840 -0.328 0.000 0.753 45 L CB -0.350 41.435 42.059 -0.455 0.000 0.910 45 L HN 0.005 nan 8.230 nan 0.000 0.439 46 K N -1.133 119.048 120.400 -0.366 0.000 2.044 46 K HA -0.151 4.159 4.320 -0.015 0.000 0.210 46 K C -0.308 175.962 176.600 -0.550 0.000 1.049 46 K CA 1.509 57.501 56.287 -0.491 0.000 0.927 46 K CB -0.265 31.701 32.500 -0.888 0.000 0.713 46 K HN 0.188 nan 8.250 nan 0.000 0.443 47 Y N 0.035 120.220 120.300 -0.191 0.000 2.364 47 Y HA 0.323 4.863 4.550 -0.017 0.000 0.340 47 Y C -0.601 175.238 175.900 -0.103 0.000 0.975 47 Y CA -1.519 56.483 58.100 -0.164 0.000 1.089 47 Y CB 1.618 39.901 38.460 -0.295 0.000 1.192 47 Y HN -0.090 nan 8.280 nan 0.000 0.454 48 D N 1.368 121.831 120.400 0.104 0.000 2.763 48 D HA 0.164 4.795 4.640 -0.015 0.000 0.235 48 D C 0.205 176.536 176.300 0.052 0.000 1.334 48 D CA -0.165 53.866 54.000 0.051 0.000 0.950 48 D CB 2.078 42.891 40.800 0.021 0.000 1.433 48 D HN 0.590 nan 8.370 nan 0.000 0.580 49 T N 2.846 117.426 114.554 0.043 0.000 2.652 49 T HA -0.125 4.216 4.350 -0.015 0.000 0.267 49 T C 1.808 176.520 174.700 0.019 0.000 1.039 49 T CA 1.183 63.303 62.100 0.035 0.000 1.153 49 T CB 0.115 69.004 68.868 0.035 0.000 0.863 49 T HN 0.450 nan 8.240 nan 0.000 0.428 50 M N 0.335 119.938 119.600 0.005 0.000 2.466 50 M HA 0.199 4.670 4.480 -0.015 0.000 0.265 50 M C 1.898 178.195 176.300 -0.005 0.000 1.122 50 M CA 0.930 56.224 55.300 -0.010 0.000 1.157 50 M CB -0.606 31.974 32.600 -0.033 0.000 1.352 50 M HN 0.122 nan 8.290 nan 0.000 0.464 51 Q N 0.407 120.210 119.800 0.004 0.000 2.392 51 Q HA 0.348 4.678 4.340 -0.015 0.000 0.203 51 Q C 0.767 176.778 176.000 0.019 0.000 0.917 51 Q CA 0.528 56.337 55.803 0.009 0.000 0.939 51 Q CB 0.545 29.292 28.738 0.014 0.000 1.063 51 Q HN 0.577 nan 8.270 nan 0.000 0.516 52 G N 1.556 110.372 108.800 0.027 0.000 2.707 52 G HA2 -0.235 3.716 3.960 -0.015 0.000 0.686 52 G HA3 -0.235 3.716 3.960 -0.015 0.000 0.686 52 G C -0.964 173.965 174.900 0.049 0.000 1.315 52 G CA -0.846 44.275 45.100 0.034 0.000 0.832 52 G HN 0.221 nan 8.290 nan 0.000 0.573 53 R N -0.734 119.794 120.500 0.047 0.000 2.570 53 R HA 0.319 4.650 4.340 -0.015 0.000 0.277 53 R C 0.706 177.022 176.300 0.027 0.000 1.039 53 R CA -0.204 55.910 56.100 0.023 0.000 1.065 53 R CB 0.205 30.514 30.300 0.015 0.000 0.964 53 R HN 0.537 nan 8.270 nan 0.000 0.428 54 F N 1.986 121.856 119.950 -0.134 0.000 2.608 54 F HA -0.104 4.414 4.527 -0.015 0.000 0.380 54 F C 1.634 177.390 175.800 -0.072 0.000 1.083 54 F CA 0.781 58.727 58.000 -0.090 0.000 1.266 54 F CB 0.914 39.853 39.000 -0.102 0.000 1.076 54 F HN 0.569 nan 8.300 nan 0.000 0.574 55 T N 3.806 117.904 114.554 -0.761 0.000 2.770 55 T HA 0.096 4.437 4.350 -0.015 0.000 0.263 55 T C 1.365 175.705 174.700 -0.600 0.000 1.039 55 T CA 1.208 62.969 62.100 -0.564 0.000 1.142 55 T CB -0.863 67.766 68.868 -0.399 0.000 0.868 55 T HN 0.747 nan 8.240 nan 0.000 0.435 56 G N 0.257 108.444 108.800 -1.022 0.000 2.467 56 G HA2 0.301 4.251 3.960 -0.015 0.000 0.243 56 G HA3 0.301 4.251 3.960 -0.015 0.000 0.243 56 G C -0.431 174.443 174.900 -0.043 0.000 1.521 56 G CA -0.377 44.486 45.100 -0.395 0.000 1.055 56 G HN 0.519 nan 8.290 nan 0.000 0.553 57 E N -1.382 118.920 120.200 0.170 0.000 2.234 57 E HA 0.496 4.837 4.350 -0.015 0.000 0.266 57 E C -1.572 175.162 176.600 0.224 0.000 0.877 57 E CA -0.507 55.990 56.400 0.162 0.000 0.758 57 E CB 2.316 32.068 29.700 0.087 0.000 1.170 57 E HN 0.116 nan 8.360 nan 0.000 0.415 58 V N 3.854 123.857 119.914 0.148 0.000 2.531 58 V HA 0.370 4.481 4.120 -0.015 0.000 0.301 58 V C -0.836 175.295 176.094 0.062 0.000 1.034 58 V CA -0.771 61.586 62.300 0.095 0.000 0.865 58 V CB 1.632 33.427 31.823 -0.046 0.000 0.995 58 V HN 0.694 nan 8.190 nan 0.000 0.424 59 E N 3.483 123.738 120.200 0.092 0.000 2.293 59 E HA 0.686 5.027 4.350 -0.015 0.000 0.270 59 E C -1.358 175.303 176.600 0.103 0.000 0.879 59 E CA -1.038 55.407 56.400 0.075 0.000 0.756 59 E CB 2.293 32.033 29.700 0.066 0.000 1.208 59 E HN 0.256 nan 8.360 nan 0.000 0.428 60 V N 2.896 122.856 119.914 0.077 0.000 2.479 60 V HA 0.165 4.276 4.120 -0.015 0.000 0.281 60 V C 0.586 176.718 176.094 0.062 0.000 1.031 60 V CA -0.066 62.286 62.300 0.087 0.000 1.038 60 V CB 0.114 31.968 31.823 0.052 0.000 0.981 60 V HN 0.621 nan 8.190 nan 0.000 0.478 61 V N 1.927 121.875 119.914 0.055 0.000 3.285 61 V HA 0.619 4.730 4.120 -0.015 0.000 0.302 61 V C 1.031 177.119 176.094 -0.010 0.000 1.247 61 V CA -0.467 61.843 62.300 0.016 0.000 1.035 61 V CB 1.271 33.096 31.823 0.004 0.000 1.223 61 V HN 0.519 nan 8.190 nan 0.000 0.475 62 D N 1.426 121.811 120.400 -0.024 0.000 2.095 62 D HA -0.068 4.562 4.640 -0.015 0.000 0.192 62 D C 1.933 178.189 176.300 -0.072 0.000 0.990 62 D CA 2.610 56.587 54.000 -0.038 0.000 0.836 62 D CB -0.729 40.052 40.800 -0.031 0.000 0.979 62 D HN 0.880 nan 8.370 nan 0.000 0.447 63 G N -1.430 107.310 108.800 -0.100 0.000 2.679 63 G HA2 0.286 4.237 3.960 -0.015 0.000 0.212 63 G HA3 0.286 4.237 3.960 -0.015 0.000 0.212 63 G C 0.797 175.546 174.900 -0.252 0.000 1.137 63 G CA 1.130 46.129 45.100 -0.168 0.000 0.787 63 G HN 0.627 nan 8.290 nan 0.000 0.534 64 G N -0.514 108.172 108.800 -0.191 0.000 2.401 64 G HA2 0.404 4.355 3.960 -0.015 0.000 0.068 64 G HA3 0.404 4.355 3.960 -0.015 0.000 0.068 64 G C -0.825 174.046 174.900 -0.047 0.000 0.911 64 G CA -0.138 44.829 45.100 -0.221 0.000 1.242 64 G HN 0.765 nan 8.290 nan 0.000 0.504 65 F N -0.572 119.291 119.950 -0.146 0.000 2.645 65 F HA 0.890 5.408 4.527 -0.015 0.000 0.310 65 F C -0.655 175.103 175.800 -0.069 0.000 1.102 65 F CA -1.383 56.552 58.000 -0.108 0.000 0.952 65 F CB 1.839 40.755 39.000 -0.139 0.000 1.326 65 F HN 0.464 nan 8.300 nan 0.000 0.456 66 R N 1.911 122.518 120.500 0.178 0.000 2.295 66 R HA 0.737 5.068 4.340 -0.015 0.000 0.324 66 R C -1.967 174.463 176.300 0.216 0.000 0.968 66 R CA -0.702 55.470 56.100 0.119 0.000 0.837 66 R CB 1.876 32.222 30.300 0.077 0.000 1.133 66 R HN 0.749 nan 8.270 nan 0.000 0.450 67 V N 5.181 125.240 119.914 0.242 0.000 2.378 67 V HA 0.184 4.295 4.120 -0.015 0.000 0.288 67 V C 0.093 176.337 176.094 0.250 0.000 1.016 67 V CA -0.806 61.685 62.300 0.318 0.000 0.840 67 V CB 1.221 33.341 31.823 0.495 0.000 0.994 67 V HN 1.015 nan 8.190 nan 0.000 0.431 68 N N 4.320 123.154 118.700 0.223 0.000 2.705 68 N HA -0.249 4.481 4.740 -0.015 0.000 0.255 68 N C 1.217 176.787 175.510 0.101 0.000 1.008 68 N CA 0.607 53.745 53.050 0.147 0.000 0.742 68 N CB -0.752 37.822 38.487 0.145 0.000 0.906 68 N HN 1.348 nan 8.380 nan 0.000 0.541 69 G N -0.952 107.902 108.800 0.090 0.000 2.347 69 G HA2 -0.402 3.549 3.960 -0.015 0.000 0.247 69 G HA3 -0.402 3.549 3.960 -0.015 0.000 0.247 69 G C 0.171 175.103 174.900 0.054 0.000 1.037 69 G CA 0.889 46.025 45.100 0.061 0.000 0.622 69 G HN 0.467 nan 8.290 nan 0.000 0.521 70 K N 1.244 121.686 120.400 0.069 0.000 2.249 70 K HA 0.497 4.808 4.320 -0.015 0.000 0.280 70 K C 0.107 176.729 176.600 0.036 0.000 1.033 70 K CA -0.325 55.992 56.287 0.050 0.000 0.946 70 K CB 1.363 33.896 32.500 0.054 0.000 1.005 70 K HN 0.360 nan 8.250 nan 0.000 0.469 71 E N 2.163 122.359 120.200 -0.007 0.000 2.259 71 E HA 0.184 4.524 4.350 -0.015 0.000 0.281 71 E C -1.228 175.299 176.600 -0.122 0.000 1.027 71 E CA -0.640 55.722 56.400 -0.064 0.000 0.838 71 E CB 0.962 30.626 29.700 -0.062 0.000 1.066 71 E HN 0.174 nan 8.360 nan 0.000 0.401 72 V N 5.512 125.251 119.914 -0.291 0.000 2.417 72 V HA 0.262 4.373 4.120 -0.015 0.000 0.291 72 V C -0.126 175.651 176.094 -0.528 0.000 1.024 72 V CA -0.889 61.157 62.300 -0.424 0.000 0.861 72 V CB 1.537 32.925 31.823 -0.724 0.000 0.985 72 V HN 0.642 nan 8.190 nan 0.000 0.436 73 K N 2.940 123.143 120.400 -0.329 0.000 2.218 73 K HA 0.561 4.872 4.320 -0.015 0.000 0.276 73 K C 0.166 176.455 176.600 -0.517 0.000 1.022 73 K CA -0.140 55.914 56.287 -0.388 0.000 0.946 73 K CB 1.505 33.877 32.500 -0.213 0.000 1.000 73 K HN 0.821 nan 8.250 nan 0.000 0.468 74 S N 1.953 117.231 115.700 -0.704 0.000 2.566 74 S HA 0.758 5.219 4.470 -0.015 0.000 0.298 74 S C -0.799 173.310 174.600 -0.818 0.000 1.083 74 S CA -0.828 57.042 58.200 -0.549 0.000 0.978 74 S CB 0.792 63.823 63.200 -0.282 0.000 1.073 74 S HN 0.437 nan 8.310 nan 0.000 0.491 75 F N -0.039 119.905 119.950 -0.010 0.000 2.626 75 F HA 0.659 5.178 4.527 -0.013 0.000 0.311 75 F C 0.617 176.416 175.800 -0.002 0.000 1.088 75 F CA -0.877 57.113 58.000 -0.016 0.000 0.949 75 F CB 2.543 41.518 39.000 -0.042 0.000 1.322 75 F HN 0.600 nan 8.300 nan 0.000 0.461 76 S N 1.071 116.882 115.700 0.185 0.000 2.422 76 S HA 0.227 4.688 4.470 -0.015 0.000 0.226 76 S C -1.074 173.569 174.600 0.072 0.000 1.242 76 S CA -0.177 58.085 58.200 0.103 0.000 1.231 76 S CB -0.384 62.853 63.200 0.061 0.000 1.067 76 S HN 0.527 nan 8.310 nan 0.000 0.462 77 E N 2.526 122.765 120.200 0.066 0.000 2.149 77 E HA 0.430 4.771 4.350 -0.015 0.000 0.255 77 E C -1.868 174.736 176.600 0.006 0.000 0.888 77 E CA -2.199 54.202 56.400 0.003 0.000 0.742 77 E CB 1.272 30.928 29.700 -0.074 0.000 1.164 77 E HN 0.127 nan 8.360 nan 0.000 0.422 78 P HA -0.031 nan 4.420 nan 0.000 0.226 78 P C -0.227 177.103 177.300 0.049 0.000 1.153 78 P CA 0.515 63.623 63.100 0.013 0.000 0.777 78 P CB 0.351 32.028 31.700 -0.038 0.000 0.794 79 D N -0.018 120.390 120.400 0.012 0.000 2.467 79 D HA 0.355 4.986 4.640 -0.015 0.000 0.220 79 D C 1.241 177.515 176.300 -0.043 0.000 1.103 79 D CA -0.610 53.406 54.000 0.027 0.000 0.886 79 D CB 0.975 41.765 40.800 -0.017 0.000 1.025 79 D HN -0.130 nan 8.370 nan 0.000 0.514 80 A N 2.993 125.790 122.820 -0.039 0.000 1.948 80 A HA -0.221 4.090 4.320 -0.015 0.000 0.220 80 A C 2.100 179.508 177.584 -0.294 0.000 1.177 80 A CA 2.098 53.957 52.037 -0.296 0.000 0.636 80 A CB -0.673 17.814 19.000 -0.855 0.000 0.815 80 A HN 0.633 nan 8.150 nan 0.000 0.449 81 S N -0.559 115.036 115.700 -0.174 0.000 2.493 81 S HA -0.111 4.350 4.470 -0.015 0.000 0.243 81 S C 1.348 175.842 174.600 -0.178 0.000 0.991 81 S CA 1.490 59.606 58.200 -0.139 0.000 0.957 81 S CB -0.288 62.873 63.200 -0.064 0.000 0.756 81 S HN 0.646 nan 8.310 nan 0.000 0.521 82 K N 0.279 120.546 120.400 -0.222 0.000 2.372 82 K HA 0.365 4.676 4.320 -0.015 0.000 0.200 82 K C -0.322 176.042 176.600 -0.393 0.000 1.022 82 K CA -0.206 55.938 56.287 -0.239 0.000 1.125 82 K CB 0.168 32.566 32.500 -0.171 0.000 0.855 82 K HN 0.374 nan 8.250 nan 0.000 0.524 83 L N 2.856 123.708 121.223 -0.619 0.000 2.371 83 L HA 0.155 4.486 4.340 -0.015 0.000 0.272 83 L C -1.727 174.555 176.870 -0.980 0.000 1.124 83 L CA -1.809 52.385 54.840 -1.077 0.000 0.816 83 L CB 0.528 41.505 42.059 -1.804 0.000 1.129 83 L HN -0.105 nan 8.230 nan 0.000 0.448 84 P HA -0.035 nan 4.420 nan 0.000 0.237 84 P C 0.457 177.708 177.300 -0.081 0.000 1.723 84 P CA 0.224 63.065 63.100 -0.431 0.000 0.882 84 P CB -0.280 31.179 31.700 -0.401 0.000 1.810 85 W N 0.601 121.818 121.300 -0.139 0.000 2.381 85 W HA -0.064 4.586 4.660 -0.017 0.000 0.301 85 W C 2.425 178.916 176.519 -0.047 0.000 1.205 85 W CA 0.108 57.406 57.345 -0.079 0.000 1.285 85 W CB -0.334 29.099 29.460 -0.045 0.000 1.133 85 W HN 0.090 nan 8.180 nan 0.000 0.521 86 K N 0.888 121.403 120.400 0.190 0.000 2.026 86 K HA -0.233 4.078 4.320 -0.015 0.000 0.208 86 K C 1.534 178.181 176.600 0.079 0.000 1.048 86 K CA 2.168 58.518 56.287 0.104 0.000 0.929 86 K CB -0.368 32.168 32.500 0.060 0.000 0.713 86 K HN -0.098 nan 8.250 nan 0.000 0.439 87 D N 0.402 120.841 120.400 0.066 0.000 2.149 87 D HA -0.142 4.489 4.640 -0.015 0.000 0.198 87 D C 1.538 177.887 176.300 0.080 0.000 0.990 87 D CA 1.079 55.113 54.000 0.056 0.000 0.839 87 D CB 0.117 40.937 40.800 0.034 0.000 0.948 87 D HN 0.218 nan 8.370 nan 0.000 0.460 88 L N -0.297 121.001 121.223 0.125 0.000 2.592 88 L HA 0.125 4.456 4.340 -0.015 0.000 0.227 88 L C 0.035 176.951 176.870 0.076 0.000 1.127 88 L CA -0.014 54.902 54.840 0.127 0.000 0.884 88 L CB -0.102 42.084 42.059 0.211 0.000 1.065 88 L HN 0.013 nan 8.230 nan 0.000 0.457 89 N N 0.784 119.524 118.700 0.067 0.000 2.756 89 N HA -0.154 4.577 4.740 -0.015 0.000 0.248 89 N C -0.262 175.242 175.510 -0.010 0.000 1.062 89 N CA 0.537 53.604 53.050 0.029 0.000 0.696 89 N CB -1.161 37.336 38.487 0.017 0.000 0.946 89 N HN 0.127 nan 8.380 nan 0.000 0.548 90 I N 0.941 121.492 120.570 -0.032 0.000 2.598 90 I HA 0.003 4.164 4.170 -0.015 0.000 0.284 90 I C 1.688 177.727 176.117 -0.130 0.000 1.140 90 I CA 0.253 61.463 61.300 -0.150 0.000 1.420 90 I CB 0.480 38.255 38.000 -0.374 0.000 1.387 90 I HN 0.098 nan 8.210 nan 0.000 0.553 91 D N 5.179 125.503 120.400 -0.126 0.000 2.144 91 D HA 0.029 4.659 4.640 -0.015 0.000 0.207 91 D C 0.325 176.552 176.300 -0.121 0.000 0.970 91 D CA 1.399 55.340 54.000 -0.097 0.000 0.853 91 D CB 0.593 41.347 40.800 -0.075 0.000 1.007 91 D HN 0.267 nan 8.370 nan 0.000 0.469 92 V N 1.508 121.325 119.914 -0.161 0.000 2.638 92 V HA 0.270 4.380 4.120 -0.015 0.000 0.306 92 V C -0.088 175.845 176.094 -0.268 0.000 1.052 92 V CA -0.855 61.344 62.300 -0.168 0.000 0.885 92 V CB 2.771 34.530 31.823 -0.108 0.000 0.999 92 V HN -0.221 nan 8.190 nan 0.000 0.424 93 V N 5.426 125.151 119.914 -0.316 0.000 2.383 93 V HA 0.335 4.445 4.120 -0.015 0.000 0.275 93 V C 0.144 176.088 176.094 -0.251 0.000 1.036 93 V CA -0.386 61.653 62.300 -0.435 0.000 0.889 93 V CB 1.575 32.978 31.823 -0.701 0.000 0.985 93 V HN 0.657 nan 8.190 nan 0.000 0.459 94 L N 4.602 125.721 121.223 -0.172 0.000 2.363 94 L HA 0.297 4.628 4.340 -0.015 0.000 0.286 94 L C 0.462 177.321 176.870 -0.017 0.000 1.106 94 L CA -0.272 54.536 54.840 -0.054 0.000 0.859 94 L CB 0.793 42.855 42.059 0.005 0.000 1.223 94 L HN 0.668 nan 8.230 nan 0.000 0.446 95 E N 3.015 123.223 120.200 0.013 0.000 2.003 95 E HA 0.092 4.433 4.350 -0.015 0.000 0.279 95 E C -0.318 176.391 176.600 0.182 0.000 1.132 95 E CA -0.135 56.327 56.400 0.104 0.000 0.888 95 E CB 0.331 30.124 29.700 0.156 0.000 1.056 95 E HN 0.522 nan 8.360 nan 0.000 0.399 96 C N 3.031 122.455 119.300 0.207 0.000 3.240 96 C HA 0.137 4.588 4.460 -0.015 0.000 0.271 96 C C 1.728 176.861 174.990 0.239 0.000 1.534 96 C CA 0.286 59.430 59.018 0.210 0.000 1.796 96 C CB -1.060 26.794 27.740 0.190 0.000 2.892 96 C HN 0.825 nan 8.230 nan 0.000 0.566 97 T N -2.404 112.339 114.554 0.315 0.000 3.014 97 T HA 0.259 4.600 4.350 -0.015 0.000 0.263 97 T C 1.795 176.716 174.700 0.369 0.000 1.078 97 T CA 1.572 63.910 62.100 0.397 0.000 1.135 97 T CB -0.133 69.067 68.868 0.553 0.000 0.895 97 T HN 1.021 nan 8.240 nan 0.000 0.480 98 G N 0.513 109.458 108.800 0.241 0.000 2.176 98 G HA2 -0.223 3.728 3.960 -0.015 0.000 0.253 98 G HA3 -0.223 3.728 3.960 -0.015 0.000 0.253 98 G C 0.370 175.166 174.900 -0.173 0.000 0.979 98 G CA 0.219 45.324 45.100 0.009 0.000 0.641 98 G HN 0.559 nan 8.290 nan 0.000 0.530 99 F N -0.830 119.201 119.950 0.136 0.000 2.682 99 F HA 0.468 4.986 4.527 -0.015 0.000 0.308 99 F C 1.018 176.703 175.800 -0.192 0.000 1.093 99 F CA -0.259 57.719 58.000 -0.037 0.000 1.244 99 F CB 0.620 39.554 39.000 -0.111 0.000 1.052 99 F HN 0.199 nan 8.300 nan 0.000 0.573 100 Y N -0.488 119.943 120.300 0.218 0.000 2.672 100 Y HA 0.132 4.672 4.550 -0.017 0.000 0.272 100 Y C 1.142 177.121 175.900 0.132 0.000 1.055 100 Y CA -0.665 57.538 58.100 0.172 0.000 1.151 100 Y CB -0.077 38.505 38.460 0.203 0.000 1.190 100 Y HN -0.092 nan 8.280 nan 0.000 0.574 101 T N -2.784 111.874 114.554 0.173 0.000 3.535 101 T HA 0.188 4.529 4.350 -0.015 0.000 0.238 101 T C -0.350 174.411 174.700 0.101 0.000 0.909 101 T CA -0.087 62.088 62.100 0.124 0.000 0.928 101 T CB -0.436 68.469 68.868 0.061 0.000 1.134 101 T HN 0.324 nan 8.240 nan 0.000 0.627 102 D N -0.650 119.827 120.400 0.128 0.000 2.859 102 D HA 0.289 4.920 4.640 -0.015 0.000 0.223 102 D C 0.812 177.184 176.300 0.120 0.000 1.218 102 D CA -0.889 53.171 54.000 0.100 0.000 0.850 102 D CB 1.807 42.651 40.800 0.073 0.000 1.656 102 D HN -0.041 nan 8.370 nan 0.000 0.484 103 K N 1.660 122.118 120.400 0.096 0.000 1.991 103 K HA -0.187 4.124 4.320 -0.015 0.000 0.212 103 K C 0.768 177.430 176.600 0.102 0.000 1.049 103 K CA 1.808 58.153 56.287 0.097 0.000 0.932 103 K CB -0.014 32.531 32.500 0.075 0.000 0.717 103 K HN 0.482 nan 8.250 nan 0.000 0.441 104 D N 0.410 120.861 120.400 0.084 0.000 2.144 104 D HA -0.144 4.487 4.640 -0.015 0.000 0.199 104 D C 1.843 178.205 176.300 0.102 0.000 0.984 104 D CA 1.179 55.226 54.000 0.079 0.000 0.834 104 D CB 0.044 40.878 40.800 0.057 0.000 0.955 104 D HN 0.276 nan 8.370 nan 0.000 0.465 105 K N 0.443 120.917 120.400 0.124 0.000 2.025 105 K HA -0.010 4.300 4.320 -0.015 0.000 0.207 105 K C 2.095 178.878 176.600 0.304 0.000 1.049 105 K CA 0.971 57.364 56.287 0.177 0.000 0.933 105 K CB -0.034 32.543 32.500 0.128 0.000 0.714 105 K HN -0.021 nan 8.250 nan 0.000 0.438 106 A N 0.910 123.903 122.820 0.287 0.000 2.070 106 A HA -0.222 4.089 4.320 -0.015 0.000 0.220 106 A C 1.946 179.635 177.584 0.175 0.000 1.159 106 A CA 1.419 53.614 52.037 0.264 0.000 0.656 106 A CB -0.450 18.703 19.000 0.256 0.000 0.800 106 A HN 0.280 nan 8.150 nan 0.000 0.453 107 Q N 0.105 119.989 119.800 0.141 0.000 2.308 107 Q HA -0.138 4.192 4.340 -0.015 0.000 0.209 107 Q C 1.858 177.909 176.000 0.085 0.000 0.985 107 Q CA 1.712 57.580 55.803 0.108 0.000 0.881 107 Q CB -0.680 28.110 28.738 0.086 0.000 0.917 107 Q HN 0.627 nan 8.270 nan 0.000 0.443 108 A N -0.480 122.369 122.820 0.050 0.000 1.940 108 A HA -0.224 4.087 4.320 -0.015 0.000 0.219 108 A C 1.725 179.287 177.584 -0.036 0.000 1.176 108 A CA 1.646 53.667 52.037 -0.026 0.000 0.631 108 A CB -0.825 18.142 19.000 -0.055 0.000 0.814 108 A HN 0.549 nan 8.150 nan 0.000 0.446 109 H N -0.308 118.812 119.070 0.084 0.000 2.423 109 H HA -0.044 4.502 4.556 -0.016 0.000 0.297 109 H C 2.078 177.531 175.328 0.209 0.000 1.075 109 H CA 1.433 57.607 56.048 0.210 0.000 1.342 109 H CB -0.142 29.722 29.762 0.171 0.000 1.395 109 H HN 0.409 nan 8.280 nan 0.000 0.530 110 I N 0.772 121.478 120.570 0.226 0.000 2.233 110 I HA -0.166 3.995 4.170 -0.015 0.000 0.243 110 I C 2.122 178.310 176.117 0.119 0.000 1.093 110 I CA 0.921 62.311 61.300 0.150 0.000 1.380 110 I CB -0.884 37.178 38.000 0.104 0.000 1.067 110 I HN 0.172 nan 8.210 nan 0.000 0.413 111 E N 1.403 121.655 120.200 0.088 0.000 2.085 111 E HA -0.187 4.154 4.350 -0.015 0.000 0.194 111 E C 2.295 178.924 176.600 0.048 0.000 0.994 111 E CA 1.633 58.064 56.400 0.052 0.000 0.801 111 E CB -0.233 29.483 29.700 0.027 0.000 0.743 111 E HN 0.491 nan 8.360 nan 0.000 0.453 112 A N -0.301 122.554 122.820 0.057 0.000 2.076 112 A HA -0.001 4.310 4.320 -0.015 0.000 0.220 112 A C 1.858 179.515 177.584 0.120 0.000 1.160 112 A CA 1.546 53.592 52.037 0.015 0.000 0.653 112 A CB -0.356 18.577 19.000 -0.111 0.000 0.801 112 A HN 0.422 nan 8.150 nan 0.000 0.455 113 G N -3.384 105.531 108.800 0.191 0.000 2.273 113 G HA2 0.280 4.231 3.960 -0.015 0.000 0.162 113 G HA3 0.280 4.231 3.960 -0.015 0.000 0.162 113 G C 0.252 175.254 174.900 0.170 0.000 1.006 113 G CA 0.069 45.268 45.100 0.165 0.000 0.704 113 G HN 1.386 nan 8.290 nan 0.000 0.487 114 A N 0.312 123.253 122.820 0.203 0.000 2.371 114 A HA 0.740 5.051 4.320 -0.015 0.000 0.257 114 A C 1.233 178.834 177.584 0.029 0.000 1.089 114 A CA 0.730 52.792 52.037 0.041 0.000 0.794 114 A CB 0.536 19.485 19.000 -0.085 0.000 1.029 114 A HN 0.271 nan 8.150 nan 0.000 0.488 115 K N 0.346 120.737 120.400 -0.014 0.000 2.116 115 K HA 0.012 4.322 4.320 -0.015 0.000 0.203 115 K C 0.230 176.830 176.600 -0.000 0.000 1.052 115 K CA 1.183 57.469 56.287 -0.003 0.000 0.952 115 K CB 0.019 32.509 32.500 -0.016 0.000 0.729 115 K HN 0.638 nan 8.250 nan 0.000 0.446 116 K N -0.051 120.335 120.400 -0.023 0.000 2.509 116 K HA 0.443 4.753 4.320 -0.015 0.000 0.266 116 K C -1.626 174.956 176.600 -0.030 0.000 0.987 116 K CA -0.730 55.551 56.287 -0.010 0.000 0.868 116 K CB 3.120 35.611 32.500 -0.014 0.000 1.421 116 K HN -0.282 nan 8.250 nan 0.000 0.444 117 V N 2.286 122.202 119.914 0.003 0.000 2.577 117 V HA 0.387 4.498 4.120 -0.015 0.000 0.303 117 V C -1.463 174.645 176.094 0.023 0.000 1.042 117 V CA -0.874 61.423 62.300 -0.006 0.000 0.872 117 V CB 1.700 33.564 31.823 0.069 0.000 0.998 117 V HN 0.520 nan 8.190 nan 0.000 0.423 118 L N 6.588 127.815 121.223 0.006 0.000 2.298 118 L HA 0.661 4.991 4.340 -0.015 0.000 0.284 118 L C -0.545 176.369 176.870 0.073 0.000 1.013 118 L CA 0.124 54.990 54.840 0.044 0.000 0.824 118 L CB 1.143 43.218 42.059 0.028 0.000 1.221 118 L HN 0.545 nan 8.230 nan 0.000 0.418 119 I N 3.813 124.452 120.570 0.114 0.000 2.353 119 I HA 0.241 4.401 4.170 -0.015 0.000 0.293 119 I C 0.822 177.055 176.117 0.193 0.000 0.992 119 I CA -0.327 61.064 61.300 0.152 0.000 1.268 119 I CB 1.722 39.818 38.000 0.160 0.000 1.387 119 I HN 0.788 nan 8.210 nan 0.000 0.478 120 S N 4.778 120.612 115.700 0.224 0.000 2.871 120 S HA 0.609 5.070 4.470 -0.015 0.000 0.254 120 S C 0.095 174.853 174.600 0.264 0.000 1.088 120 S CA -0.291 58.122 58.200 0.354 0.000 1.166 120 S CB -0.338 63.069 63.200 0.345 0.000 0.826 120 S HN 0.760 nan 8.310 nan 0.000 0.471 121 A N 0.752 123.694 122.820 0.202 0.000 2.540 121 A HA 0.752 5.063 4.320 -0.015 0.000 0.291 121 A C -3.371 174.274 177.584 0.103 0.000 1.083 121 A CA -1.594 50.489 52.037 0.077 0.000 0.650 121 A CB 0.052 19.072 19.000 0.033 0.000 1.292 121 A HN 0.267 nan 8.150 nan 0.000 0.435 122 P HA 0.450 nan 4.420 nan 0.000 0.268 122 P C -0.609 176.729 177.300 0.063 0.000 1.204 122 P CA 0.421 63.559 63.100 0.063 0.000 0.768 122 P CB 1.027 32.749 31.700 0.037 0.000 0.842 123 A N 2.121 124.983 122.820 0.070 0.000 2.393 123 A HA 0.656 4.966 4.320 -0.015 0.000 0.306 123 A C 0.085 177.704 177.584 0.058 0.000 1.050 123 A CA -0.454 51.626 52.037 0.071 0.000 0.724 123 A CB 0.719 19.776 19.000 0.094 0.000 1.248 123 A HN 0.535 nan 8.150 nan 0.000 0.424 124 T N -0.123 114.461 114.554 0.051 0.000 2.860 124 T HA 0.658 4.999 4.350 -0.015 0.000 0.299 124 T C 0.740 175.470 174.700 0.049 0.000 1.045 124 T CA 0.481 62.606 62.100 0.043 0.000 1.071 124 T CB 1.026 69.914 68.868 0.034 0.000 0.985 124 T HN 2.643 nan 8.240 nan 0.000 0.537 125 G N 0.901 109.726 108.800 0.042 0.000 2.498 125 G HA2 0.015 3.966 3.960 -0.015 0.000 0.651 125 G HA3 0.015 3.966 3.960 -0.015 0.000 0.651 125 G C -0.977 173.948 174.900 0.042 0.000 1.284 125 G CA -0.341 44.785 45.100 0.043 0.000 0.950 125 G HN 0.977 nan 8.290 nan 0.000 0.511 126 D N 0.654 121.079 120.400 0.041 0.000 2.517 126 D HA 0.508 5.139 4.640 -0.015 0.000 0.220 126 D C 0.253 176.579 176.300 0.044 0.000 1.158 126 D CA 0.095 54.117 54.000 0.038 0.000 0.992 126 D CB -0.531 40.289 40.800 0.033 0.000 1.058 126 D HN 0.948 nan 8.370 nan 0.000 0.516 127 L N -0.437 120.814 121.223 0.047 0.000 2.568 127 L HA 0.635 4.966 4.340 -0.015 0.000 0.257 127 L C -0.629 176.272 176.870 0.052 0.000 1.024 127 L CA -1.166 53.706 54.840 0.053 0.000 0.854 127 L CB 0.956 43.054 42.059 0.065 0.000 1.460 127 L HN -0.236 nan 8.230 nan 0.000 0.409 128 K N -0.031 120.403 120.400 0.057 0.000 2.172 128 K HA 0.691 5.001 4.320 -0.015 0.000 0.276 128 K C -0.770 175.870 176.600 0.066 0.000 1.013 128 K CA -0.468 55.852 56.287 0.056 0.000 0.913 128 K CB 1.323 33.858 32.500 0.058 0.000 1.055 128 K HN 0.711 nan 8.250 nan 0.000 0.461 129 T N 3.677 118.267 114.554 0.059 0.000 2.756 129 T HA 0.393 4.734 4.350 -0.015 0.000 0.290 129 T C -0.393 174.348 174.700 0.068 0.000 0.985 129 T CA -0.600 61.542 62.100 0.070 0.000 0.955 129 T CB 0.373 69.278 68.868 0.061 0.000 0.930 129 T HN 0.244 nan 8.240 nan 0.000 0.451 130 I N 4.086 124.710 120.570 0.089 0.000 2.418 130 I HA 0.390 4.551 4.170 -0.015 0.000 0.287 130 I C -0.300 175.878 176.117 0.102 0.000 1.008 130 I CA -0.952 60.402 61.300 0.090 0.000 1.104 130 I CB 1.721 39.794 38.000 0.121 0.000 1.264 130 I HN 0.312 nan 8.210 nan 0.000 0.438 131 V N 7.037 126.998 119.914 0.079 0.000 2.347 131 V HA 0.298 4.409 4.120 -0.015 0.000 0.280 131 V C -0.100 176.059 176.094 0.110 0.000 1.021 131 V CA -0.772 61.583 62.300 0.090 0.000 0.847 131 V CB 1.609 33.460 31.823 0.047 0.000 0.990 131 V HN 0.478 nan 8.190 nan 0.000 0.444 132 F N 5.954 125.913 119.950 0.014 0.000 2.538 132 F HA 0.250 4.768 4.527 -0.015 0.000 0.371 132 F C 1.372 177.227 175.800 0.092 0.000 1.087 132 F CA 0.639 58.650 58.000 0.017 0.000 1.250 132 F CB 0.208 39.130 39.000 -0.130 0.000 1.110 132 F HN 0.723 nan 8.300 nan 0.000 0.570 133 N N 2.292 120.859 118.700 -0.223 0.000 2.948 133 N HA -0.210 4.521 4.740 -0.015 0.000 0.239 133 N C 0.680 176.129 175.510 -0.102 0.000 0.954 133 N CA 1.524 54.500 53.050 -0.124 0.000 0.941 133 N CB -1.104 37.413 38.487 0.051 0.000 1.101 133 N HN 0.720 nan 8.380 nan 0.000 0.579 134 T N -0.703 113.788 114.554 -0.105 0.000 3.087 134 T HA 0.093 4.434 4.350 -0.015 0.000 0.237 134 T C 1.095 175.687 174.700 -0.181 0.000 0.990 134 T CA 0.978 63.001 62.100 -0.129 0.000 1.160 134 T CB 0.186 68.996 68.868 -0.095 0.000 0.923 134 T HN 0.438 nan 8.240 nan 0.000 0.442 135 N N 1.155 119.749 118.700 -0.176 0.000 2.390 135 N HA 0.048 4.779 4.740 -0.015 0.000 0.259 135 N C 0.528 175.911 175.510 -0.212 0.000 1.395 135 N CA -0.086 52.846 53.050 -0.197 0.000 0.852 135 N CB -0.845 37.583 38.487 -0.099 0.000 1.371 135 N HN 0.568 nan 8.380 nan 0.000 0.491 136 H N -1.225 117.667 119.070 -0.296 0.000 2.491 136 H HA 0.093 4.640 4.556 -0.015 0.000 0.290 136 H C 1.637 176.802 175.328 -0.272 0.000 1.050 136 H CA 1.260 57.117 56.048 -0.318 0.000 1.309 136 H CB 0.001 29.399 29.762 -0.607 0.000 1.392 136 H HN 0.167 nan 8.280 nan 0.000 0.554 137 Q N 0.779 120.115 119.800 -0.773 0.000 2.376 137 Q HA -0.142 4.188 4.340 -0.015 0.000 0.211 137 Q C 1.542 177.489 176.000 -0.089 0.000 0.986 137 Q CA 1.447 57.023 55.803 -0.378 0.000 0.886 137 Q CB -0.078 28.413 28.738 -0.410 0.000 0.927 137 Q HN 0.738 nan 8.270 nan 0.000 0.457 138 E N -1.039 119.115 120.200 -0.076 0.000 2.481 138 E HA 0.028 4.369 4.350 -0.015 0.000 0.195 138 E C -0.492 176.140 176.600 0.054 0.000 1.047 138 E CA -0.167 56.226 56.400 -0.012 0.000 0.867 138 E CB 0.238 29.923 29.700 -0.025 0.000 0.858 138 E HN 0.311 nan 8.360 nan 0.000 0.513 139 L N 1.504 122.804 121.223 0.129 0.000 2.331 139 L HA 0.077 4.408 4.340 -0.015 0.000 0.278 139 L C 0.587 177.543 176.870 0.144 0.000 1.106 139 L CA -0.314 54.628 54.840 0.171 0.000 0.824 139 L CB 0.819 43.051 42.059 0.289 0.000 1.142 139 L HN 0.076 nan 8.230 nan 0.000 0.443 140 D N 0.032 120.479 120.400 0.079 0.000 2.441 140 D HA 0.172 4.803 4.640 -0.015 0.000 0.210 140 D C 1.179 177.487 176.300 0.014 0.000 1.102 140 D CA 0.524 54.549 54.000 0.042 0.000 0.840 140 D CB 0.970 41.788 40.800 0.030 0.000 0.990 140 D HN 0.661 nan 8.370 nan 0.000 0.505 141 G N 0.485 109.294 108.800 0.015 0.000 2.284 141 G HA2 -0.333 3.618 3.960 -0.015 0.000 0.216 141 G HA3 -0.333 3.618 3.960 -0.015 0.000 0.216 141 G C 1.210 176.113 174.900 0.005 0.000 1.009 141 G CA 0.523 45.619 45.100 -0.007 0.000 0.625 141 G HN 0.737 nan 8.290 nan 0.000 0.501 142 S N 0.567 116.275 115.700 0.014 0.000 2.603 142 S HA 0.351 4.812 4.470 -0.015 0.000 0.220 142 S C 0.567 175.181 174.600 0.024 0.000 0.967 142 S CA 0.973 59.183 58.200 0.016 0.000 0.920 142 S CB 0.177 63.386 63.200 0.016 0.000 0.773 142 S HN 0.552 nan 8.310 nan 0.000 0.529 143 E N 1.951 122.170 120.200 0.032 0.000 2.373 143 E HA 0.291 4.632 4.350 -0.015 0.000 0.267 143 E C 1.190 177.813 176.600 0.037 0.000 1.032 143 E CA 0.517 56.941 56.400 0.041 0.000 0.889 143 E CB 0.983 30.715 29.700 0.054 0.000 0.984 143 E HN 0.481 nan 8.360 nan 0.000 0.425 144 T N -1.889 112.690 114.554 0.042 0.000 2.978 144 T HA 0.216 4.556 4.350 -0.015 0.000 0.248 144 T C 0.407 175.139 174.700 0.054 0.000 1.018 144 T CA -0.231 61.894 62.100 0.042 0.000 1.026 144 T CB 0.371 69.265 68.868 0.044 0.000 1.032 144 T HN 0.152 nan 8.240 nan 0.000 0.485 145 V N 2.037 121.988 119.914 0.063 0.000 2.531 145 V HA 0.745 4.856 4.120 -0.015 0.000 0.301 145 V C -0.927 175.213 176.094 0.077 0.000 1.034 145 V CA -0.841 61.505 62.300 0.077 0.000 0.865 145 V CB 1.963 33.841 31.823 0.092 0.000 0.995 145 V HN 0.264 nan 8.190 nan 0.000 0.424 146 V N 2.587 122.550 119.914 0.082 0.000 2.925 146 V HA 0.645 4.755 4.120 -0.015 0.000 0.311 146 V C -0.180 175.973 176.094 0.099 0.000 1.104 146 V CA -0.539 61.813 62.300 0.087 0.000 0.954 146 V CB 2.403 34.279 31.823 0.087 0.000 1.022 146 V HN 0.866 nan 8.190 nan 0.000 0.427 147 S N 1.677 117.439 115.700 0.103 0.000 2.509 147 S HA 0.612 5.073 4.470 -0.015 0.000 0.297 147 S C 0.936 175.616 174.600 0.134 0.000 1.118 147 S CA 0.225 58.498 58.200 0.122 0.000 1.074 147 S CB 1.563 64.830 63.200 0.112 0.000 1.038 147 S HN 1.150 nan 8.310 nan 0.000 0.498 148 G N 2.120 111.025 108.800 0.176 0.000 3.189 148 G HA2 0.515 4.465 3.960 -0.015 0.000 0.225 148 G HA3 0.515 4.465 3.960 -0.015 0.000 0.225 148 G C 0.776 175.844 174.900 0.280 0.000 1.159 148 G CA 0.432 45.639 45.100 0.177 0.000 0.763 148 G HN 1.602 nan 8.290 nan 0.000 0.549 149 A N -0.356 122.610 122.820 0.243 0.000 6.088 149 A HA 0.083 4.394 4.320 -0.015 0.000 0.261 149 A C 0.812 178.550 177.584 0.257 0.000 2.138 149 A CA 0.830 52.995 52.037 0.213 0.000 0.708 149 A CB -1.644 17.459 19.000 0.171 0.000 1.068 149 A HN 1.969 nan 8.150 nan 0.000 0.364 150 S N -1.165 114.624 115.700 0.148 0.000 2.704 150 S HA 0.694 5.154 4.470 -0.015 0.000 0.305 150 S C 1.260 175.881 174.600 0.036 0.000 1.107 150 S CA 0.636 58.808 58.200 -0.046 0.000 0.993 150 S CB 1.585 64.769 63.200 -0.027 0.000 1.110 150 S HN 2.426 nan 8.310 nan 0.000 0.534 151 S N 1.171 116.809 115.700 -0.104 0.000 2.365 151 S HA -0.190 4.270 4.470 -0.015 0.000 0.225 151 S C 1.700 176.322 174.600 0.038 0.000 1.039 151 S CA 1.998 60.323 58.200 0.208 0.000 1.033 151 S CB -1.872 61.541 63.200 0.356 0.000 0.887 151 S HN 0.817 nan 8.310 nan 0.000 0.447 152 T N 2.135 116.712 114.554 0.039 0.000 2.746 152 T HA -0.078 4.263 4.350 -0.015 0.000 0.267 152 T C 2.049 176.649 174.700 -0.167 0.000 1.039 152 T CA 1.874 63.872 62.100 -0.169 0.000 1.142 152 T CB -1.116 67.798 68.868 0.077 0.000 0.866 152 T HN 0.621 nan 8.240 nan 0.000 0.444 153 T N 2.627 117.158 114.554 -0.039 0.000 2.720 153 T HA -0.126 4.215 4.350 -0.015 0.000 0.268 153 T C 1.960 176.642 174.700 -0.030 0.000 1.037 153 T CA 1.011 63.100 62.100 -0.018 0.000 1.144 153 T CB -0.383 68.506 68.868 0.035 0.000 0.864 153 T HN 0.418 nan 8.240 nan 0.000 0.444 154 N N 1.165 119.872 118.700 0.012 0.000 2.244 154 N HA -0.096 4.635 4.740 -0.015 0.000 0.183 154 N C 2.287 177.762 175.510 -0.058 0.000 1.016 154 N CA 1.543 54.610 53.050 0.029 0.000 0.866 154 N CB -0.211 38.361 38.487 0.142 0.000 0.980 154 N HN 0.545 nan 8.380 nan 0.000 0.430 155 S N 0.871 116.424 115.700 -0.246 0.000 2.383 155 S HA -0.085 4.376 4.470 -0.015 0.000 0.227 155 S C 1.964 176.475 174.600 -0.147 0.000 1.026 155 S CA 0.551 58.565 58.200 -0.311 0.000 0.981 155 S CB -0.289 62.317 63.200 -0.990 0.000 0.818 155 S HN 0.231 nan 8.310 nan 0.000 0.472 156 L N 1.466 122.598 121.223 -0.152 0.000 2.202 156 L HA 0.487 4.818 4.340 -0.015 0.000 0.205 156 L C 2.587 179.397 176.870 -0.099 0.000 1.083 156 L CA 1.278 56.061 54.840 -0.094 0.000 0.790 156 L CB -1.104 40.908 42.059 -0.079 0.000 0.942 156 L HN 0.283 nan 8.230 nan 0.000 0.452 157 A N 1.276 124.034 122.820 -0.103 0.000 1.865 157 A HA -0.102 4.209 4.320 -0.015 0.000 0.217 157 A C -0.016 177.451 177.584 -0.196 0.000 1.191 157 A CA 2.067 54.037 52.037 -0.112 0.000 0.623 157 A CB -2.242 16.712 19.000 -0.077 0.000 0.826 157 A HN 0.510 nan 8.150 nan 0.000 0.444 158 P HA -0.080 nan 4.420 nan 0.000 0.218 158 P C 1.597 178.503 177.300 -0.657 0.000 1.149 158 P CA 1.383 64.129 63.100 -0.590 0.000 0.817 158 P CB -0.230 30.886 31.700 -0.973 0.000 0.785 159 V N 0.972 120.615 119.914 -0.452 0.000 2.307 159 V HA -0.193 3.918 4.120 -0.015 0.000 0.245 159 V C 2.841 178.895 176.094 -0.068 0.000 1.045 159 V CA 2.291 64.506 62.300 -0.141 0.000 1.024 159 V CB -1.683 30.200 31.823 0.100 0.000 0.651 159 V HN 0.104 nan 8.190 nan 0.000 0.449 160 A N -0.410 122.364 122.820 -0.075 0.000 1.969 160 A HA -0.217 4.094 4.320 -0.015 0.000 0.218 160 A C 2.302 179.862 177.584 -0.039 0.000 1.169 160 A CA 1.957 53.974 52.037 -0.034 0.000 0.635 160 A CB -0.423 18.556 19.000 -0.036 0.000 0.810 160 A HN 0.527 nan 8.150 nan 0.000 0.445 161 K N -0.298 120.050 120.400 -0.088 0.000 2.026 161 K HA -0.094 4.217 4.320 -0.015 0.000 0.208 161 K C 1.788 178.358 176.600 -0.051 0.000 1.048 161 K CA 1.642 57.880 56.287 -0.081 0.000 0.929 161 K CB -0.268 32.158 32.500 -0.124 0.000 0.713 161 K HN 0.198 nan 8.250 nan 0.000 0.439 162 V N 1.595 121.475 119.914 -0.056 0.000 2.295 162 V HA -0.251 3.860 4.120 -0.015 0.000 0.246 162 V C 2.296 178.456 176.094 0.109 0.000 1.049 162 V CA 1.618 63.922 62.300 0.007 0.000 1.024 162 V CB -0.338 31.499 31.823 0.024 0.000 0.648 162 V HN 0.338 nan 8.190 nan 0.000 0.447 163 L N 0.139 121.442 121.223 0.134 0.000 2.042 163 L HA -0.229 4.102 4.340 -0.015 0.000 0.210 163 L C 2.427 179.426 176.870 0.214 0.000 1.076 163 L CA 2.229 57.209 54.840 0.233 0.000 0.749 163 L CB -0.670 41.451 42.059 0.104 0.000 0.893 163 L HN 0.446 nan 8.230 nan 0.000 0.432 164 N N -0.179 118.576 118.700 0.092 0.000 2.135 164 N HA -0.189 4.542 4.740 -0.015 0.000 0.186 164 N C 1.501 177.026 175.510 0.026 0.000 1.027 164 N CA 1.474 54.558 53.050 0.056 0.000 0.849 164 N CB 0.013 38.509 38.487 0.016 0.000 1.002 164 N HN 0.151 nan 8.380 nan 0.000 0.425 165 D N -0.093 120.301 120.400 -0.008 0.000 2.144 165 D HA -0.103 4.528 4.640 -0.015 0.000 0.199 165 D C 0.835 177.070 176.300 -0.109 0.000 0.984 165 D CA 1.070 55.038 54.000 -0.053 0.000 0.834 165 D CB -0.274 40.486 40.800 -0.066 0.000 0.955 165 D HN 0.375 nan 8.370 nan 0.000 0.465 166 D N -1.670 118.631 120.400 -0.165 0.000 2.346 166 D HA 0.063 4.694 4.640 -0.015 0.000 0.206 166 D C 0.982 176.831 176.300 -0.753 0.000 1.001 166 D CA 0.342 54.044 54.000 -0.497 0.000 0.871 166 D CB 0.193 40.578 40.800 -0.693 0.000 0.943 166 D HN 0.225 nan 8.370 nan 0.000 0.518 167 F N -0.741 119.199 119.950 -0.016 0.000 2.876 167 F HA 0.331 4.849 4.527 -0.016 0.000 0.344 167 F C 0.893 176.688 175.800 -0.009 0.000 1.029 167 F CA 0.062 58.056 58.000 -0.010 0.000 1.154 167 F CB 0.813 39.810 39.000 -0.004 0.000 1.040 167 F HN -0.129 nan 8.300 nan 0.000 0.576 168 G N 2.640 111.526 108.800 0.143 0.000 3.129 168 G HA2 -0.167 3.784 3.960 -0.015 0.000 0.385 168 G HA3 -0.167 3.784 3.960 -0.015 0.000 0.385 168 G C -0.849 174.103 174.900 0.086 0.000 1.046 168 G CA -0.733 44.417 45.100 0.083 0.000 0.933 168 G HN 0.199 nan 8.290 nan 0.000 0.424 169 L N 3.653 124.913 121.223 0.063 0.000 2.418 169 L HA 0.498 4.829 4.340 -0.015 0.000 0.274 169 L C 1.319 178.205 176.870 0.026 0.000 1.135 169 L CA 0.362 55.227 54.840 0.042 0.000 0.870 169 L CB 1.314 43.391 42.059 0.030 0.000 1.154 169 L HN 0.394 nan 8.230 nan 0.000 0.462 170 V N 4.134 124.061 119.914 0.022 0.000 2.403 170 V HA 0.158 4.269 4.120 -0.015 0.000 0.239 170 V C 0.543 176.642 176.094 0.008 0.000 1.041 170 V CA 1.202 63.510 62.300 0.014 0.000 1.051 170 V CB -0.380 31.450 31.823 0.013 0.000 0.704 170 V HN 0.947 nan 8.190 nan 0.000 0.472 171 E N -1.214 118.989 120.200 0.006 0.000 2.416 171 E HA 0.604 4.944 4.350 -0.015 0.000 0.280 171 E C -0.682 175.918 176.600 0.000 0.000 1.055 171 E CA -0.463 55.938 56.400 0.002 0.000 0.825 171 E CB 1.917 31.617 29.700 0.001 0.000 1.312 171 E HN 0.250 nan 8.360 nan 0.000 0.452 172 G N 0.348 109.147 108.800 -0.001 0.000 2.646 172 G HA2 0.547 4.498 3.960 -0.015 0.000 0.291 172 G HA3 0.547 4.498 3.960 -0.015 0.000 0.291 172 G C -1.691 173.206 174.900 -0.004 0.000 1.445 172 G CA -0.888 44.210 45.100 -0.003 0.000 0.814 172 G HN 0.360 nan 8.290 nan 0.000 0.495 173 L N 0.648 121.867 121.223 -0.006 0.000 2.370 173 L HA 0.740 5.071 4.340 -0.015 0.000 0.266 173 L C -0.221 176.645 176.870 -0.007 0.000 1.002 173 L CA -0.868 53.969 54.840 -0.006 0.000 0.818 173 L CB 2.508 44.563 42.059 -0.007 0.000 1.325 173 L HN 0.573 nan 8.230 nan 0.000 0.418 174 M N 1.405 121.002 119.600 -0.004 0.000 2.464 174 M HA 0.562 5.033 4.480 -0.015 0.000 0.308 174 M C -1.518 174.783 176.300 0.001 0.000 1.127 174 M CA -0.107 55.191 55.300 -0.003 0.000 0.913 174 M CB 2.376 34.976 32.600 0.000 0.000 1.689 174 M HN 0.528 nan 8.290 nan 0.000 0.445 175 T N 2.089 116.643 114.554 -0.000 0.000 2.879 175 T HA 0.344 4.684 4.350 -0.015 0.000 0.290 175 T C -0.929 173.786 174.700 0.025 0.000 0.993 175 T CA -0.379 61.726 62.100 0.010 0.000 0.975 175 T CB 1.618 70.484 68.868 -0.003 0.000 0.981 175 T HN 0.704 nan 8.240 nan 0.000 0.439 176 T N 3.469 118.064 114.554 0.069 0.000 2.749 176 T HA 0.550 4.891 4.350 -0.015 0.000 0.287 176 T C -0.224 174.542 174.700 0.109 0.000 0.970 176 T CA -0.637 61.538 62.100 0.124 0.000 0.980 176 T CB -0.242 68.787 68.868 0.268 0.000 0.924 176 T HN 0.340 nan 8.240 nan 0.000 0.456 177 I N 6.881 127.479 120.570 0.047 0.000 2.308 177 I HA 0.294 4.455 4.170 -0.015 0.000 0.293 177 I C 0.536 176.681 176.117 0.047 0.000 1.078 177 I CA -0.226 61.096 61.300 0.036 0.000 1.292 177 I CB 0.155 38.142 38.000 -0.021 0.000 1.423 177 I HN 0.562 nan 8.210 nan 0.000 0.493 178 H N 5.722 124.782 119.070 -0.016 0.000 2.538 178 H HA 0.705 5.252 4.556 -0.016 0.000 0.353 178 H C -0.563 174.744 175.328 -0.036 0.000 1.109 178 H CA -0.909 55.113 56.048 -0.043 0.000 1.192 178 H CB 1.951 31.719 29.762 0.009 0.000 1.555 178 H HN 0.632 nan 8.280 nan 0.000 0.518 179 A N 4.016 126.868 122.820 0.053 0.000 2.406 179 A HA 0.211 4.522 4.320 -0.015 0.000 0.243 179 A C -0.556 177.143 177.584 0.193 0.000 1.082 179 A CA -0.265 51.791 52.037 0.032 0.000 0.786 179 A CB -0.387 18.510 19.000 -0.171 0.000 1.029 179 A HN 0.668 nan 8.150 nan 0.000 0.495 180 Y N 0.285 120.651 120.300 0.110 0.000 2.336 180 Y HA 0.538 5.078 4.550 -0.017 0.000 0.331 180 Y C 0.616 176.562 175.900 0.075 0.000 1.211 180 Y CA -0.308 57.836 58.100 0.073 0.000 1.346 180 Y CB 0.108 38.592 38.460 0.039 0.000 1.271 180 Y HN 0.727 nan 8.280 nan 0.000 0.538 181 T N -1.279 113.412 114.554 0.228 0.000 2.910 181 T HA 0.498 4.838 4.350 -0.015 0.000 0.287 181 T C 1.179 175.983 174.700 0.173 0.000 1.050 181 T CA -0.567 61.621 62.100 0.146 0.000 1.011 181 T CB 1.221 70.142 68.868 0.088 0.000 1.195 181 T HN 0.920 nan 8.240 nan 0.000 0.540 182 G N 0.660 109.536 108.800 0.127 0.000 2.532 182 G HA2 -0.208 3.743 3.960 -0.015 0.000 0.222 182 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.222 182 G C 0.969 175.938 174.900 0.115 0.000 1.102 182 G CA 1.097 46.270 45.100 0.121 0.000 0.742 182 G HN 0.974 nan 8.290 nan 0.000 0.577 183 D N -0.272 120.194 120.400 0.110 0.000 2.325 183 D HA 0.032 4.663 4.640 -0.015 0.000 0.225 183 D C 0.651 177.075 176.300 0.207 0.000 1.096 183 D CA -0.023 54.060 54.000 0.139 0.000 0.844 183 D CB 0.028 40.900 40.800 0.119 0.000 0.925 183 D HN 0.325 nan 8.370 nan 0.000 0.513 184 Q N 0.305 120.192 119.800 0.144 0.000 2.214 184 Q HA 0.302 4.633 4.340 -0.015 0.000 0.251 184 Q C -0.337 175.723 176.000 0.101 0.000 0.936 184 Q CA -0.834 55.035 55.803 0.109 0.000 0.894 184 Q CB 1.245 30.020 28.738 0.063 0.000 1.252 184 Q HN -0.007 nan 8.270 nan 0.000 0.448 185 N N 0.210 118.960 118.700 0.083 0.000 2.513 185 N HA 0.099 4.829 4.740 -0.015 0.000 0.274 185 N C 0.474 175.978 175.510 -0.010 0.000 1.189 185 N CA 0.046 53.128 53.050 0.053 0.000 0.975 185 N CB 1.112 39.636 38.487 0.062 0.000 1.157 185 N HN 0.529 nan 8.380 nan 0.000 0.465 186 T N 0.270 114.816 114.554 -0.013 0.000 2.737 186 T HA -0.064 4.277 4.350 -0.015 0.000 0.265 186 T C 0.559 175.228 174.700 -0.051 0.000 1.038 186 T CA 1.234 63.307 62.100 -0.045 0.000 1.144 186 T CB 0.073 68.931 68.868 -0.017 0.000 0.866 186 T HN 0.400 nan 8.240 nan 0.000 0.434 187 Q N 1.209 120.994 119.800 -0.025 0.000 2.387 187 Q HA 0.298 4.629 4.340 -0.015 0.000 0.273 187 Q C -1.208 174.785 176.000 -0.011 0.000 1.089 187 Q CA -0.732 55.058 55.803 -0.022 0.000 0.824 187 Q CB 1.213 29.943 28.738 -0.013 0.000 1.367 187 Q HN 0.218 nan 8.270 nan 0.000 0.443 188 D N 1.457 121.849 120.400 -0.013 0.000 2.662 188 D HA 0.220 4.851 4.640 -0.015 0.000 0.237 188 D C -0.491 175.813 176.300 0.008 0.000 1.154 188 D CA 0.839 54.837 54.000 -0.004 0.000 0.861 188 D CB 0.193 40.989 40.800 -0.007 0.000 1.146 188 D HN 0.572 nan 8.370 nan 0.000 0.518 189 A N 3.659 126.493 122.820 0.022 0.000 2.599 189 A HA 0.625 4.936 4.320 -0.015 0.000 0.290 189 A C -2.817 174.796 177.584 0.048 0.000 1.101 189 A CA -1.387 50.667 52.037 0.028 0.000 0.674 189 A CB 0.901 19.917 19.000 0.025 0.000 1.277 189 A HN 0.233 nan 8.150 nan 0.000 0.419 190 P HA 0.101 nan 4.420 nan 0.000 0.264 190 P C -0.854 176.496 177.300 0.082 0.000 1.183 190 P CA 0.596 63.728 63.100 0.052 0.000 0.763 190 P CB 0.118 31.834 31.700 0.027 0.000 0.807 191 H N 3.505 122.577 119.070 0.003 0.000 2.458 191 H HA 0.236 4.783 4.556 -0.015 0.000 0.330 191 H C 1.231 176.563 175.328 0.007 0.000 1.111 191 H CA -0.542 55.508 56.048 0.004 0.000 1.245 191 H CB 1.072 30.833 29.762 -0.002 0.000 1.456 191 H HN 0.350 nan 8.280 nan 0.000 0.488 192 R N 2.401 122.615 120.500 -0.476 0.000 2.103 192 R HA -0.100 4.231 4.340 -0.015 0.000 0.242 192 R C 1.283 177.513 176.300 -0.117 0.000 1.142 192 R CA 1.345 57.290 56.100 -0.258 0.000 0.960 192 R CB 0.237 30.378 30.300 -0.266 0.000 0.858 192 R HN 0.530 nan 8.270 nan 0.000 0.439 193 K N -0.891 119.474 120.400 -0.059 0.000 2.417 193 K HA 0.059 4.370 4.320 -0.015 0.000 0.196 193 K C 0.449 177.144 176.600 0.159 0.000 1.023 193 K CA 0.660 57.011 56.287 0.107 0.000 1.122 193 K CB 0.973 33.567 32.500 0.157 0.000 0.850 193 K HN 0.463 nan 8.250 nan 0.000 0.521 194 G N 2.577 111.488 108.800 0.185 0.000 2.147 194 G HA2 -0.227 3.723 3.960 -0.015 0.000 0.244 194 G HA3 -0.227 3.723 3.960 -0.015 0.000 0.244 194 G C -0.315 174.636 174.900 0.085 0.000 1.005 194 G CA 0.294 45.462 45.100 0.113 0.000 0.713 194 G HN 0.399 nan 8.290 nan 0.000 0.515 195 D N 0.362 120.817 120.400 0.091 0.000 2.347 195 D HA 0.313 4.944 4.640 -0.015 0.000 0.235 195 D C 1.477 177.714 176.300 -0.106 0.000 1.149 195 D CA -0.453 53.502 54.000 -0.076 0.000 0.850 195 D CB 0.456 41.122 40.800 -0.224 0.000 1.061 195 D HN 0.310 nan 8.370 nan 0.000 0.487 196 K N 2.554 122.921 120.400 -0.055 0.000 2.442 196 K HA -0.048 4.263 4.320 -0.015 0.000 0.198 196 K C 1.533 178.095 176.600 -0.063 0.000 1.042 196 K CA 0.645 56.908 56.287 -0.039 0.000 0.958 196 K CB 0.637 33.124 32.500 -0.021 0.000 0.766 196 K HN 0.344 nan 8.250 nan 0.000 0.474 197 R N -0.055 120.385 120.500 -0.100 0.000 2.103 197 R HA 0.130 4.461 4.340 -0.015 0.000 0.212 197 R C 2.067 178.285 176.300 -0.136 0.000 1.107 197 R CA 0.168 56.210 56.100 -0.096 0.000 1.025 197 R CB 0.048 30.300 30.300 -0.079 0.000 0.929 197 R HN 0.003 nan 8.270 nan 0.000 0.456 198 R N 0.800 121.151 120.500 -0.247 0.000 2.241 198 R HA -0.023 4.307 4.340 -0.015 0.000 0.224 198 R C 1.981 178.137 176.300 -0.239 0.000 1.101 198 R CA 0.982 56.882 56.100 -0.334 0.000 0.995 198 R CB -0.171 29.737 30.300 -0.653 0.000 0.870 198 R HN 0.181 nan 8.270 nan 0.000 0.463 199 A N 1.164 123.887 122.820 -0.162 0.000 2.070 199 A HA -0.085 4.225 4.320 -0.015 0.000 0.220 199 A C 0.758 178.344 177.584 0.004 0.000 1.159 199 A CA 0.886 52.929 52.037 0.009 0.000 0.656 199 A CB -0.044 18.971 19.000 0.025 0.000 0.800 199 A HN 0.035 nan 8.150 nan 0.000 0.453 200 R N -0.582 119.898 120.500 -0.033 0.000 2.500 200 R HA 0.523 4.854 4.340 -0.015 0.000 0.277 200 R C 0.196 176.469 176.300 -0.046 0.000 1.026 200 R CA 0.040 56.121 56.100 -0.033 0.000 1.058 200 R CB 0.104 30.381 30.300 -0.039 0.000 1.078 200 R HN 0.196 nan 8.270 nan 0.000 0.509 201 A N 1.659 124.448 122.820 -0.050 0.000 2.550 201 A HA 0.171 4.482 4.320 -0.015 0.000 0.263 201 A C 1.410 178.918 177.584 -0.126 0.000 1.065 201 A CA 0.751 52.740 52.037 -0.079 0.000 0.786 201 A CB -0.210 18.748 19.000 -0.069 0.000 0.985 201 A HN 0.846 nan 8.150 nan 0.000 0.518 202 A N 3.233 125.937 122.820 -0.194 0.000 1.933 202 A HA 0.149 4.460 4.320 -0.015 0.000 0.218 202 A C 2.030 179.355 177.584 -0.431 0.000 1.175 202 A CA 1.912 53.769 52.037 -0.301 0.000 0.628 202 A CB -0.388 18.362 19.000 -0.417 0.000 0.814 202 A HN 1.781 nan 8.150 nan 0.000 0.444 203 A N -1.353 121.181 122.820 -0.477 0.000 2.379 203 A HA 0.315 4.626 4.320 -0.015 0.000 0.236 203 A C 1.024 178.526 177.584 -0.137 0.000 1.272 203 A CA 0.244 52.050 52.037 -0.385 0.000 0.886 203 A CB 0.037 18.820 19.000 -0.362 0.000 0.962 203 A HN 0.336 nan 8.150 nan 0.000 0.504 204 E N -0.367 119.768 120.200 -0.108 0.000 2.676 204 E HA 0.148 4.488 4.350 -0.015 0.000 0.222 204 E C -1.043 175.536 176.600 -0.035 0.000 0.968 204 E CA 0.014 56.382 56.400 -0.054 0.000 1.090 204 E CB 0.270 29.939 29.700 -0.052 0.000 1.066 204 E HN 0.662 nan 8.360 nan 0.000 0.496 205 N N 0.058 118.738 118.700 -0.034 0.000 2.277 205 N HA 0.394 5.125 4.740 -0.015 0.000 0.286 205 N C -0.893 174.617 175.510 0.001 0.000 1.140 205 N CA -0.556 52.483 53.050 -0.018 0.000 0.799 205 N CB 2.295 40.765 38.487 -0.028 0.000 1.596 205 N HN -0.136 nan 8.380 nan 0.000 0.473 206 I N 2.152 122.725 120.570 0.006 0.000 2.379 206 I HA 0.263 4.424 4.170 -0.015 0.000 0.290 206 I C -0.407 175.711 176.117 0.002 0.000 1.063 206 I CA 0.041 61.349 61.300 0.013 0.000 1.351 206 I CB 0.200 38.207 38.000 0.012 0.000 1.410 206 I HN 0.321 nan 8.210 nan 0.000 0.505 207 I N 8.776 129.348 120.570 0.004 0.000 2.390 207 I HA 0.316 4.477 4.170 -0.015 0.000 0.283 207 I C -2.380 173.727 176.117 -0.016 0.000 1.016 207 I CA -2.115 59.177 61.300 -0.013 0.000 1.151 207 I CB 1.313 39.298 38.000 -0.024 0.000 1.293 207 I HN 0.213 nan 8.210 nan 0.000 0.458 208 P HA 0.139 nan 4.420 nan 0.000 0.266 208 P C -0.834 176.446 177.300 -0.034 0.000 1.195 208 P CA 0.108 63.196 63.100 -0.020 0.000 0.768 208 P CB 0.545 32.233 31.700 -0.019 0.000 0.838 209 N N -0.269 118.410 118.700 -0.035 0.000 2.823 209 N HA 0.378 5.109 4.740 -0.015 0.000 0.251 209 N C -1.359 174.126 175.510 -0.042 0.000 1.392 209 N CA -0.514 52.505 53.050 -0.051 0.000 0.864 209 N CB 1.197 39.639 38.487 -0.075 0.000 1.481 209 N HN 0.301 nan 8.380 nan 0.000 0.508 210 S N -0.261 115.412 115.700 -0.045 0.000 2.632 210 S HA 0.757 5.218 4.470 -0.015 0.000 0.271 210 S C -0.309 174.270 174.600 -0.035 0.000 1.260 210 S CA -0.324 57.856 58.200 -0.032 0.000 1.010 210 S CB 1.534 64.717 63.200 -0.028 0.000 0.965 210 S HN 0.548 nan 8.310 nan 0.000 0.534 211 T N -0.004 114.539 114.554 -0.020 0.000 3.097 211 T HA 0.543 4.884 4.350 -0.015 0.000 0.332 211 T C 0.778 175.476 174.700 -0.003 0.000 1.269 211 T CA -0.100 61.992 62.100 -0.013 0.000 1.076 211 T CB 0.927 69.794 68.868 -0.001 0.000 1.209 211 T HN 0.908 nan 8.240 nan 0.000 0.474 212 G N 1.645 110.443 108.800 -0.002 0.000 2.813 212 G HA2 0.313 4.264 3.960 -0.015 0.000 0.209 212 G HA3 0.313 4.264 3.960 -0.015 0.000 0.209 212 G C 1.654 176.558 174.900 0.006 0.000 1.150 212 G CA 0.823 45.924 45.100 0.002 0.000 0.785 212 G HN 1.039 nan 8.290 nan 0.000 0.535 213 A N 1.503 124.328 122.820 0.009 0.000 1.896 213 A HA 0.014 4.325 4.320 -0.015 0.000 0.220 213 A C 2.770 180.355 177.584 0.001 0.000 1.206 213 A CA 2.644 54.686 52.037 0.008 0.000 0.647 213 A CB -0.850 18.156 19.000 0.009 0.000 0.828 213 A HN 0.798 nan 8.150 nan 0.000 0.455 214 A N -1.333 121.488 122.820 0.001 0.000 1.930 214 A HA -0.024 4.287 4.320 -0.015 0.000 0.215 214 A C 2.116 179.700 177.584 -0.002 0.000 1.176 214 A CA 1.802 53.838 52.037 -0.003 0.000 0.632 214 A CB -0.333 18.666 19.000 -0.002 0.000 0.819 214 A HN 0.538 nan 8.150 nan 0.000 0.445 215 K N -0.253 120.148 120.400 0.000 0.000 2.025 215 K HA 0.049 4.360 4.320 -0.015 0.000 0.207 215 K C 1.218 177.820 176.600 0.003 0.000 1.049 215 K CA 1.084 57.372 56.287 0.001 0.000 0.933 215 K CB -0.185 32.316 32.500 0.001 0.000 0.714 215 K HN 0.343 nan 8.250 nan 0.000 0.438 216 A N 0.771 123.594 122.820 0.005 0.000 3.105 216 A HA 0.140 4.451 4.320 -0.015 0.000 0.272 216 A C 0.967 178.556 177.584 0.008 0.000 1.466 216 A CA -0.096 51.946 52.037 0.008 0.000 1.101 216 A CB -0.352 18.657 19.000 0.014 0.000 1.065 216 A HN 0.365 nan 8.150 nan 0.000 0.643 217 I N -0.890 119.680 120.570 0.001 0.000 3.035 217 I HA 0.146 4.307 4.170 -0.015 0.000 0.271 217 I C 2.079 178.193 176.117 -0.006 0.000 1.190 217 I CA 1.329 62.627 61.300 -0.004 0.000 1.472 217 I CB -0.091 37.902 38.000 -0.011 0.000 1.116 217 I HN 0.310 nan 8.210 nan 0.000 0.443 218 G N 0.409 109.207 108.800 -0.003 0.000 2.501 218 G HA2 -0.241 3.710 3.960 -0.015 0.000 0.220 218 G HA3 -0.241 3.710 3.960 -0.015 0.000 0.220 218 G C 1.695 176.594 174.900 -0.002 0.000 1.114 218 G CA 0.641 45.739 45.100 -0.004 0.000 0.757 218 G HN 0.359 nan 8.290 nan 0.000 0.559 219 K N -0.415 119.988 120.400 0.004 0.000 2.167 219 K HA 0.094 4.405 4.320 -0.015 0.000 0.203 219 K C 2.369 178.973 176.600 0.006 0.000 1.052 219 K CA 0.605 56.897 56.287 0.009 0.000 0.956 219 K CB 0.148 32.659 32.500 0.019 0.000 0.735 219 K HN 0.252 nan 8.250 nan 0.000 0.451 220 V N 0.965 120.879 119.914 0.001 0.000 2.575 220 V HA 0.031 4.141 4.120 -0.015 0.000 0.242 220 V C 0.981 177.060 176.094 -0.026 0.000 1.045 220 V CA 0.860 63.155 62.300 -0.009 0.000 1.065 220 V CB 0.022 31.841 31.823 -0.007 0.000 0.717 220 V HN 0.156 nan 8.190 nan 0.000 0.467 221 I N 0.663 121.218 120.570 -0.025 0.000 2.555 221 I HA 0.264 4.425 4.170 -0.015 0.000 0.275 221 I C -2.075 174.028 176.117 -0.023 0.000 1.082 221 I CA -1.571 59.709 61.300 -0.033 0.000 1.167 221 I CB 1.679 39.655 38.000 -0.040 0.000 1.312 221 I HN 0.067 nan 8.210 nan 0.000 0.493 222 P HA -0.215 nan 4.420 nan 0.000 0.216 222 P C 1.396 178.688 177.300 -0.014 0.000 1.150 222 P CA 1.202 64.293 63.100 -0.015 0.000 0.837 222 P CB 0.126 31.817 31.700 -0.015 0.000 0.786 223 E N 0.725 120.915 120.200 -0.018 0.000 2.472 223 E HA -0.132 4.209 4.350 -0.015 0.000 0.200 223 E C 1.323 177.917 176.600 -0.011 0.000 1.046 223 E CA 0.892 57.283 56.400 -0.015 0.000 0.871 223 E CB -0.821 28.868 29.700 -0.019 0.000 0.806 223 E HN 0.428 nan 8.360 nan 0.000 0.533 224 I N -1.389 119.174 120.570 -0.012 0.000 3.833 224 I HA 0.330 4.491 4.170 -0.015 0.000 0.328 224 I C -0.232 175.882 176.117 -0.006 0.000 1.554 224 I CA -0.859 60.437 61.300 -0.008 0.000 1.116 224 I CB 0.187 38.182 38.000 -0.008 0.000 1.182 224 I HN -0.328 nan 8.210 nan 0.000 0.459 225 D N 2.507 122.903 120.400 -0.006 0.000 2.487 225 D HA 0.270 4.901 4.640 -0.015 0.000 0.243 225 D C 1.517 177.815 176.300 -0.002 0.000 1.154 225 D CA 2.034 56.032 54.000 -0.004 0.000 0.876 225 D CB 0.752 41.550 40.800 -0.003 0.000 1.161 225 D HN 0.625 nan 8.370 nan 0.000 0.478 226 G N 3.784 112.583 108.800 -0.001 0.000 2.179 226 G HA2 -0.339 3.612 3.960 -0.015 0.000 0.260 226 G HA3 -0.339 3.612 3.960 -0.015 0.000 0.260 226 G C 1.063 175.963 174.900 -0.001 0.000 0.977 226 G CA 0.568 45.667 45.100 -0.001 0.000 0.641 226 G HN 0.585 nan 8.290 nan 0.000 0.533 227 K N -0.634 119.765 120.400 -0.001 0.000 2.393 227 K HA 0.440 4.751 4.320 -0.015 0.000 0.193 227 K C 0.748 177.348 176.600 -0.001 0.000 1.026 227 K CA 0.254 56.541 56.287 -0.000 0.000 1.064 227 K CB 0.406 32.906 32.500 0.001 0.000 0.833 227 K HN 0.389 nan 8.250 nan 0.000 0.521 228 L N 0.506 121.728 121.223 -0.002 0.000 2.370 228 L HA 0.436 4.767 4.340 -0.015 0.000 0.266 228 L C -0.883 175.985 176.870 -0.002 0.000 1.002 228 L CA -0.906 53.932 54.840 -0.003 0.000 0.818 228 L CB 1.852 43.908 42.059 -0.004 0.000 1.325 228 L HN -0.098 nan 8.230 nan 0.000 0.418 229 D N -0.075 120.324 120.400 -0.002 0.000 2.677 229 D HA 0.827 5.458 4.640 -0.015 0.000 0.298 229 D C -0.695 175.604 176.300 -0.001 0.000 1.250 229 D CA 0.377 54.376 54.000 -0.002 0.000 0.888 229 D CB 2.650 43.449 40.800 -0.002 0.000 1.397 229 D HN 0.755 nan 8.370 nan 0.000 0.461 230 G N -1.592 107.208 108.800 -0.001 0.000 2.356 230 G HA2 0.553 4.504 3.960 -0.015 0.000 0.288 230 G HA3 0.553 4.504 3.960 -0.015 0.000 0.288 230 G C -0.693 174.208 174.900 0.002 0.000 1.302 230 G CA 0.127 45.228 45.100 0.001 0.000 0.887 230 G HN 0.830 nan 8.290 nan 0.000 0.521 231 G N -1.552 107.252 108.800 0.006 0.000 2.947 231 G HA2 1.019 4.969 3.960 -0.015 0.000 0.293 231 G HA3 1.019 4.969 3.960 -0.015 0.000 0.293 231 G C -0.846 174.065 174.900 0.018 0.000 1.243 231 G CA 0.502 45.605 45.100 0.005 0.000 0.802 231 G HN 2.117 nan 8.290 nan 0.000 0.560 232 A N -0.799 122.027 122.820 0.011 0.000 2.475 232 A HA 0.772 5.083 4.320 -0.015 0.000 0.301 232 A C -1.247 176.347 177.584 0.016 0.000 1.059 232 A CA -0.542 51.511 52.037 0.027 0.000 0.710 232 A CB 2.046 21.047 19.000 0.002 0.000 1.288 232 A HN 0.339 nan 8.150 nan 0.000 0.408 233 Q N 1.892 121.714 119.800 0.036 0.000 2.348 233 Q HA 0.349 4.680 4.340 -0.015 0.000 0.265 233 Q C -0.818 175.217 176.000 0.058 0.000 0.998 233 Q CA -0.550 55.271 55.803 0.030 0.000 0.831 233 Q CB 1.761 30.514 28.738 0.025 0.000 1.251 233 Q HN 0.604 nan 8.270 nan 0.000 0.456 234 R N 1.494 122.019 120.500 0.042 0.000 2.265 234 R HA 0.420 4.751 4.340 -0.015 0.000 0.314 234 R C 0.264 176.622 176.300 0.097 0.000 1.053 234 R CA -0.239 55.909 56.100 0.079 0.000 0.931 234 R CB 0.612 30.940 30.300 0.047 0.000 1.024 234 R HN 0.483 nan 8.270 nan 0.000 0.457 235 V N 0.505 120.501 119.914 0.138 0.000 3.126 235 V HA 0.593 4.704 4.120 -0.015 0.000 0.314 235 V C -2.472 173.756 176.094 0.224 0.000 1.138 235 V CA -2.715 59.663 62.300 0.129 0.000 1.034 235 V CB 2.494 34.370 31.823 0.088 0.000 1.075 235 V HN 0.435 nan 8.190 nan 0.000 0.442 236 P HA 0.252 nan 4.420 nan 0.000 0.226 236 P C -0.381 177.082 177.300 0.271 0.000 1.783 236 P CA 0.252 63.531 63.100 0.298 0.000 0.980 236 P CB -0.295 31.486 31.700 0.134 0.000 1.967 237 V N -2.581 117.447 119.914 0.191 0.000 2.715 237 V HA 0.778 4.889 4.120 -0.015 0.000 0.310 237 V C 1.098 177.011 176.094 -0.302 0.000 1.054 237 V CA -0.755 61.557 62.300 0.020 0.000 0.928 237 V CB 1.677 33.496 31.823 -0.007 0.000 1.007 237 V HN 0.049 nan 8.190 nan 0.000 0.437 238 A N 2.604 125.206 122.820 -0.363 0.000 2.014 238 A HA 0.358 4.669 4.320 -0.015 0.000 0.218 238 A C 1.202 178.524 177.584 -0.436 0.000 1.163 238 A CA 1.591 53.234 52.037 -0.656 0.000 0.652 238 A CB -0.190 18.648 19.000 -0.269 0.000 0.808 238 A HN 1.258 nan 8.150 nan 0.000 0.449 239 T N -2.636 111.764 114.554 -0.257 0.000 2.830 239 T HA 0.534 4.874 4.350 -0.015 0.000 0.322 239 T C -0.758 173.847 174.700 -0.159 0.000 1.501 239 T CA 0.679 62.664 62.100 -0.192 0.000 1.036 239 T CB 1.176 69.967 68.868 -0.129 0.000 1.379 239 T HN 1.951 nan 8.240 nan 0.000 0.493 240 G N 1.865 110.550 108.800 -0.192 0.000 3.069 240 G HA2 0.346 4.297 3.960 -0.015 0.000 0.686 240 G HA3 0.346 4.297 3.960 -0.015 0.000 0.686 240 G C -0.744 174.009 174.900 -0.246 0.000 1.161 240 G CA -0.133 44.865 45.100 -0.169 0.000 0.804 240 G HN 1.037 nan 8.290 nan 0.000 0.608 241 S N -0.207 115.275 115.700 -0.362 0.000 2.625 241 S HA 0.853 5.314 4.470 -0.015 0.000 0.271 241 S C -1.272 173.135 174.600 -0.321 0.000 1.161 241 S CA -0.731 57.149 58.200 -0.534 0.000 0.820 241 S CB 2.093 64.541 63.200 -1.254 0.000 1.137 241 S HN 1.848 nan 8.310 nan 0.000 0.470 242 L N 1.438 122.531 121.223 -0.216 0.000 2.516 242 L HA 0.623 4.954 4.340 -0.015 0.000 0.267 242 L C -1.092 175.754 176.870 -0.041 0.000 0.957 242 L CA 0.205 54.893 54.840 -0.253 0.000 0.860 242 L CB 1.917 43.572 42.059 -0.673 0.000 1.265 242 L HN 0.681 nan 8.230 nan 0.000 0.403 243 T N 4.065 118.642 114.554 0.037 0.000 2.744 243 T HA 0.431 4.772 4.350 -0.015 0.000 0.291 243 T C -0.548 174.102 174.700 -0.084 0.000 0.957 243 T CA -0.332 61.782 62.100 0.024 0.000 1.002 243 T CB 0.592 69.469 68.868 0.016 0.000 0.919 243 T HN 0.547 nan 8.240 nan 0.000 0.468 244 E N 2.343 122.499 120.200 -0.073 0.000 2.175 244 E HA 0.493 4.834 4.350 -0.015 0.000 0.278 244 E C -1.024 175.551 176.600 -0.041 0.000 0.969 244 E CA -0.871 55.480 56.400 -0.083 0.000 0.796 244 E CB 1.845 31.494 29.700 -0.086 0.000 1.104 244 E HN 0.229 nan 8.360 nan 0.000 0.395 245 L N 2.284 123.488 121.223 -0.031 0.000 2.381 245 L HA 0.391 4.722 4.340 -0.015 0.000 0.274 245 L C -1.111 175.753 176.870 -0.011 0.000 0.988 245 L CA -0.116 54.717 54.840 -0.010 0.000 0.824 245 L CB 2.169 44.234 42.059 0.010 0.000 1.263 245 L HN 0.351 nan 8.230 nan 0.000 0.410 246 T N 5.132 119.678 114.554 -0.013 0.000 2.786 246 T HA 0.706 5.047 4.350 -0.015 0.000 0.283 246 T C -0.651 174.041 174.700 -0.014 0.000 0.992 246 T CA -0.376 61.714 62.100 -0.017 0.000 0.954 246 T CB 1.230 70.087 68.868 -0.018 0.000 0.934 246 T HN 0.607 nan 8.240 nan 0.000 0.440 247 V N 0.969 120.872 119.914 -0.019 0.000 3.040 247 V HA 0.906 5.017 4.120 -0.015 0.000 0.312 247 V C -0.820 175.261 176.094 -0.022 0.000 1.115 247 V CA -0.965 61.325 62.300 -0.017 0.000 0.998 247 V CB 1.996 33.810 31.823 -0.015 0.000 1.042 247 V HN 0.536 nan 8.190 nan 0.000 0.433 248 V N 3.885 123.791 119.914 -0.013 0.000 2.435 248 V HA 0.585 4.696 4.120 -0.015 0.000 0.290 248 V C -0.060 176.034 176.094 -0.001 0.000 1.030 248 V CA -0.350 61.944 62.300 -0.010 0.000 0.881 248 V CB 1.241 33.062 31.823 -0.003 0.000 0.983 248 V HN 0.818 nan 8.190 nan 0.000 0.445 249 L N 2.787 124.011 121.223 0.001 0.000 2.303 249 L HA 0.588 4.919 4.340 -0.015 0.000 0.266 249 L C 1.155 178.053 176.870 0.046 0.000 1.011 249 L CA -0.697 54.162 54.840 0.031 0.000 0.818 249 L CB 1.834 43.907 42.059 0.023 0.000 1.326 249 L HN 0.534 nan 8.230 nan 0.000 0.435 250 E N 0.325 120.567 120.200 0.070 0.000 2.051 250 E HA -0.013 4.327 4.350 -0.015 0.000 0.189 250 E C 0.338 176.978 176.600 0.067 0.000 0.979 250 E CA 0.564 56.999 56.400 0.057 0.000 0.803 250 E CB 0.179 29.909 29.700 0.049 0.000 0.761 250 E HN 0.383 nan 8.360 nan 0.000 0.451 251 K N 1.139 121.606 120.400 0.110 0.000 2.440 251 K HA -0.071 4.239 4.320 -0.015 0.000 0.270 251 K C 1.088 177.749 176.600 0.101 0.000 0.980 251 K CA 0.353 56.716 56.287 0.126 0.000 0.953 251 K CB 0.599 33.242 32.500 0.238 0.000 0.925 251 K HN -0.028 nan 8.250 nan 0.000 0.497 252 Q N 0.721 120.568 119.800 0.079 0.000 2.471 252 Q HA 0.048 4.379 4.340 -0.015 0.000 0.241 252 Q C -0.307 175.718 176.000 0.042 0.000 0.886 252 Q CA 0.911 56.744 55.803 0.049 0.000 0.953 252 Q CB 0.662 29.421 28.738 0.035 0.000 1.108 252 Q HN 0.539 nan 8.270 nan 0.000 0.575 253 D N 1.164 121.595 120.400 0.052 0.000 3.088 253 D HA 0.167 4.798 4.640 -0.015 0.000 0.310 253 D C -0.483 175.846 176.300 0.047 0.000 1.351 253 D CA -0.100 53.923 54.000 0.038 0.000 0.921 253 D CB 0.963 41.783 40.800 0.033 0.000 1.045 253 D HN -0.130 nan 8.370 nan 0.000 0.504 254 V N 1.378 121.316 119.914 0.040 0.000 2.673 254 V HA 0.143 4.254 4.120 -0.015 0.000 0.303 254 V C 1.194 177.287 176.094 -0.000 0.000 1.046 254 V CA 0.173 62.488 62.300 0.025 0.000 1.126 254 V CB 0.937 32.706 31.823 -0.090 0.000 0.934 254 V HN 0.387 nan 8.190 nan 0.000 0.487 255 T N 0.885 115.450 114.554 0.020 0.000 2.932 255 T HA 0.502 4.843 4.350 -0.015 0.000 0.289 255 T C 0.911 175.619 174.700 0.014 0.000 1.039 255 T CA -0.554 61.557 62.100 0.019 0.000 1.024 255 T CB 1.697 70.590 68.868 0.041 0.000 1.090 255 T HN 0.122 nan 8.240 nan 0.000 0.496 256 V N 1.713 121.641 119.914 0.022 0.000 2.231 256 V HA -0.225 3.886 4.120 -0.015 0.000 0.250 256 V C 2.710 178.851 176.094 0.079 0.000 1.058 256 V CA 2.500 64.828 62.300 0.046 0.000 1.022 256 V CB -1.096 30.755 31.823 0.047 0.000 0.640 256 V HN 0.957 nan 8.190 nan 0.000 0.445 257 E N -0.103 120.143 120.200 0.077 0.000 2.097 257 E HA -0.268 4.073 4.350 -0.015 0.000 0.196 257 E C 2.240 178.902 176.600 0.103 0.000 1.000 257 E CA 1.667 58.120 56.400 0.088 0.000 0.804 257 E CB -0.389 29.352 29.700 0.068 0.000 0.740 257 E HN 0.708 nan 8.360 nan 0.000 0.454 258 Q N -0.114 119.757 119.800 0.119 0.000 2.050 258 Q HA -0.104 4.226 4.340 -0.015 0.000 0.202 258 Q C 2.307 178.476 176.000 0.282 0.000 0.980 258 Q CA 1.450 57.371 55.803 0.197 0.000 0.840 258 Q CB -0.123 28.781 28.738 0.278 0.000 0.898 258 Q HN 0.156 nan 8.270 nan 0.000 0.424 259 V N 1.750 121.765 119.914 0.168 0.000 2.295 259 V HA -0.266 3.845 4.120 -0.015 0.000 0.246 259 V C 1.799 177.962 176.094 0.116 0.000 1.049 259 V CA 1.798 64.161 62.300 0.104 0.000 1.024 259 V CB -0.596 31.183 31.823 -0.074 0.000 0.648 259 V HN 0.394 nan 8.190 nan 0.000 0.447 260 N N -0.165 118.629 118.700 0.156 0.000 2.104 260 N HA -0.184 4.546 4.740 -0.015 0.000 0.190 260 N C 1.919 177.468 175.510 0.065 0.000 1.024 260 N CA 1.454 54.636 53.050 0.221 0.000 0.853 260 N CB -0.267 38.417 38.487 0.329 0.000 1.008 260 N HN 0.576 nan 8.380 nan 0.000 0.424 261 E N 0.566 120.786 120.200 0.033 0.000 2.072 261 E HA -0.052 4.288 4.350 -0.015 0.000 0.191 261 E C 1.783 178.324 176.600 -0.099 0.000 0.985 261 E CA 0.790 57.152 56.400 -0.063 0.000 0.801 261 E CB 0.009 29.701 29.700 -0.012 0.000 0.750 261 E HN 0.285 nan 8.360 nan 0.000 0.452 262 A N 1.244 124.057 122.820 -0.011 0.000 1.917 262 A HA -0.224 4.087 4.320 -0.015 0.000 0.219 262 A C 2.151 179.694 177.584 -0.068 0.000 1.182 262 A CA 1.743 53.771 52.037 -0.015 0.000 0.633 262 A CB -0.418 18.650 19.000 0.114 0.000 0.819 262 A HN 0.241 nan 8.150 nan 0.000 0.448 263 M N -0.637 118.869 119.600 -0.156 0.000 2.099 263 M HA -0.100 4.370 4.480 -0.015 0.000 0.262 263 M C 2.143 178.265 176.300 -0.297 0.000 1.067 263 M CA 1.891 57.039 55.300 -0.253 0.000 1.124 263 M CB -1.185 30.884 32.600 -0.884 0.000 1.353 263 M HN 0.542 nan 8.290 nan 0.000 0.410 264 K N 0.809 120.882 120.400 -0.545 0.000 2.032 264 K HA -0.171 4.139 4.320 -0.015 0.000 0.209 264 K C 1.596 177.982 176.600 -0.357 0.000 1.048 264 K CA 1.734 57.544 56.287 -0.794 0.000 0.927 264 K CB -0.170 31.648 32.500 -1.136 0.000 0.712 264 K HN 0.450 nan 8.250 nan 0.000 0.441 265 N N -0.239 118.322 118.700 -0.232 0.000 2.272 265 N HA -0.158 4.573 4.740 -0.015 0.000 0.185 265 N C 1.284 176.760 175.510 -0.056 0.000 1.014 265 N CA 0.746 53.721 53.050 -0.125 0.000 0.870 265 N CB -0.054 38.375 38.487 -0.097 0.000 0.975 265 N HN 0.233 nan 8.380 nan 0.000 0.433 266 A N 0.881 123.700 122.820 -0.002 0.000 2.275 266 A HA 0.084 4.395 4.320 -0.015 0.000 0.212 266 A C 0.889 178.593 177.584 0.200 0.000 1.201 266 A CA -0.299 51.808 52.037 0.117 0.000 0.843 266 A CB -0.067 19.051 19.000 0.198 0.000 0.873 266 A HN 0.274 nan 8.150 nan 0.000 0.492 267 S N 1.280 117.006 115.700 0.044 0.000 2.576 267 S HA 0.445 4.906 4.470 -0.015 0.000 0.276 267 S C -0.064 174.592 174.600 0.093 0.000 1.339 267 S CA 0.145 58.349 58.200 0.007 0.000 1.039 267 S CB 0.556 63.665 63.200 -0.152 0.000 0.902 267 S HN 0.728 nan 8.310 nan 0.000 0.516 268 N N 0.521 119.318 118.700 0.161 0.000 3.526 268 N HA 0.192 4.923 4.740 -0.015 0.000 0.328 268 N C 0.211 175.902 175.510 0.303 0.000 1.601 268 N CA -0.440 52.728 53.050 0.196 0.000 0.834 268 N CB -0.247 38.350 38.487 0.184 0.000 1.983 268 N HN 0.555 nan 8.380 nan 0.000 0.579 269 E N -0.300 120.063 120.200 0.272 0.000 2.171 269 E HA -0.143 4.198 4.350 -0.015 0.000 0.197 269 E C 0.656 177.478 176.600 0.369 0.000 0.997 269 E CA 2.003 58.565 56.400 0.270 0.000 0.810 269 E CB -0.303 29.499 29.700 0.169 0.000 0.738 269 E HN 0.461 nan 8.360 nan 0.000 0.467 270 S N -0.518 115.408 115.700 0.377 0.000 2.483 270 S HA 0.119 4.580 4.470 -0.015 0.000 0.221 270 S C -0.131 174.753 174.600 0.473 0.000 1.030 270 S CA -0.260 58.172 58.200 0.388 0.000 0.925 270 S CB 0.220 63.617 63.200 0.328 0.000 0.795 270 S HN 0.207 nan 8.310 nan 0.000 0.511 271 F N 2.783 122.851 119.950 0.198 0.000 2.430 271 F HA 0.681 5.199 4.527 -0.016 0.000 0.362 271 F C 0.322 176.053 175.800 -0.116 0.000 1.103 271 F CA -1.678 56.363 58.000 0.068 0.000 1.045 271 F CB 0.323 39.359 39.000 0.061 0.000 1.276 271 F HN 0.023 nan 8.300 nan 0.000 0.444 272 G N 3.790 112.188 108.800 -0.670 0.000 2.502 272 G HA2 0.366 4.317 3.960 -0.015 0.000 0.305 272 G HA3 0.366 4.317 3.960 -0.015 0.000 0.305 272 G C -2.290 172.224 174.900 -0.643 0.000 1.190 272 G CA -0.406 43.959 45.100 -1.225 0.000 0.933 272 G HN 0.603 nan 8.290 nan 0.000 0.503 273 Y N -0.464 119.527 120.300 -0.515 0.000 2.421 273 Y HA 0.602 5.143 4.550 -0.015 0.000 0.339 273 Y C -0.338 175.498 175.900 -0.106 0.000 0.996 273 Y CA -0.719 57.233 58.100 -0.248 0.000 1.046 273 Y CB 2.441 40.766 38.460 -0.226 0.000 1.226 273 Y HN 0.744 nan 8.280 nan 0.000 0.445 274 T N 3.911 118.137 114.554 -0.545 0.000 2.903 274 T HA 0.378 4.718 4.350 -0.015 0.000 0.299 274 T C -0.425 173.994 174.700 -0.469 0.000 1.093 274 T CA -0.432 61.451 62.100 -0.363 0.000 1.002 274 T CB 1.669 70.436 68.868 -0.168 0.000 1.127 274 T HN 0.862 nan 8.240 nan 0.000 0.488 275 E N 1.216 121.271 120.200 -0.241 0.000 2.583 275 E HA 0.182 4.522 4.350 -0.015 0.000 0.213 275 E C -0.787 175.768 176.600 -0.075 0.000 0.989 275 E CA -0.322 55.989 56.400 -0.149 0.000 0.991 275 E CB 0.560 30.230 29.700 -0.050 0.000 1.040 275 E HN 0.524 nan 8.360 nan 0.000 0.481 276 D N 1.434 121.787 120.400 -0.078 0.000 2.264 276 D HA 0.073 4.703 4.640 -0.015 0.000 0.249 276 D C -0.133 176.137 176.300 -0.051 0.000 1.070 276 D CA -0.013 53.953 54.000 -0.056 0.000 0.912 276 D CB 0.995 41.758 40.800 -0.062 0.000 1.193 276 D HN -0.030 nan 8.370 nan 0.000 0.427 277 E N 1.426 121.605 120.200 -0.036 0.000 1.979 277 E HA 0.166 4.507 4.350 -0.015 0.000 0.285 277 E C 0.247 176.819 176.600 -0.047 0.000 1.188 277 E CA -0.201 56.190 56.400 -0.016 0.000 1.214 277 E CB -0.167 29.530 29.700 -0.005 0.000 1.210 277 E HN 0.410 nan 8.360 nan 0.000 0.477 278 I N -1.329 119.178 120.570 -0.104 0.000 3.156 278 I HA 0.465 4.625 4.170 -0.015 0.000 0.306 278 I C 0.326 176.257 176.117 -0.310 0.000 1.048 278 I CA -0.967 60.183 61.300 -0.251 0.000 1.207 278 I CB 0.803 38.553 38.000 -0.416 0.000 1.456 278 I HN -0.036 nan 8.210 nan 0.000 0.616 279 V N -0.348 119.290 119.914 -0.461 0.000 3.158 279 V HA 0.459 4.569 4.120 -0.015 0.000 0.311 279 V C 1.076 176.728 176.094 -0.736 0.000 1.181 279 V CA 0.014 62.050 62.300 -0.440 0.000 1.054 279 V CB 0.904 32.647 31.823 -0.133 0.000 1.085 279 V HN 1.020 nan 8.190 nan 0.000 0.446 280 S N 0.820 116.268 115.700 -0.420 0.000 2.359 280 S HA -0.224 4.237 4.470 -0.015 0.000 0.224 280 S C 2.016 176.488 174.600 -0.214 0.000 1.035 280 S CA 2.179 60.243 58.200 -0.226 0.000 1.018 280 S CB -1.227 62.056 63.200 0.138 0.000 0.876 280 S HN 1.952 nan 8.310 nan 0.000 0.448 281 S N 2.331 117.937 115.700 -0.156 0.000 2.419 281 S HA -0.186 4.275 4.470 -0.015 0.000 0.235 281 S C 1.336 175.839 174.600 -0.161 0.000 1.019 281 S CA 1.345 59.468 58.200 -0.128 0.000 0.982 281 S CB -0.912 62.235 63.200 -0.088 0.000 0.789 281 S HN 0.545 nan 8.310 nan 0.000 0.490 282 D N 1.437 121.692 120.400 -0.241 0.000 2.351 282 D HA -0.034 4.597 4.640 -0.015 0.000 0.216 282 D C 1.833 178.008 176.300 -0.208 0.000 0.968 282 D CA 1.278 55.138 54.000 -0.232 0.000 0.899 282 D CB -0.034 40.583 40.800 -0.305 0.000 0.907 282 D HN 0.664 nan 8.370 nan 0.000 0.514 283 V N -2.741 117.046 119.914 -0.212 0.000 3.643 283 V HA 0.151 4.262 4.120 -0.015 0.000 0.280 283 V C 0.835 176.900 176.094 -0.047 0.000 1.351 283 V CA -0.364 61.870 62.300 -0.109 0.000 1.073 283 V CB 0.009 31.787 31.823 -0.075 0.000 0.863 283 V HN -0.226 nan 8.190 nan 0.000 0.436 284 V N 3.323 123.196 119.914 -0.068 0.000 2.539 284 V HA 0.447 4.557 4.120 -0.015 0.000 0.300 284 V C 1.734 177.810 176.094 -0.030 0.000 1.019 284 V CA 1.635 63.907 62.300 -0.047 0.000 1.160 284 V CB -0.447 31.343 31.823 -0.055 0.000 0.901 284 V HN 1.006 nan 8.190 nan 0.000 0.481 285 G N 3.885 112.678 108.800 -0.012 0.000 2.175 285 G HA2 -0.265 3.686 3.960 -0.015 0.000 0.244 285 G HA3 -0.265 3.686 3.960 -0.015 0.000 0.244 285 G C 0.172 175.065 174.900 -0.011 0.000 0.982 285 G CA 0.239 45.333 45.100 -0.010 0.000 0.641 285 G HN 0.947 nan 8.290 nan 0.000 0.527 286 M N 0.443 120.045 119.600 0.004 0.000 2.226 286 M HA 0.642 5.112 4.480 -0.015 0.000 0.324 286 M C 1.300 177.603 176.300 0.005 0.000 1.112 286 M CA 0.961 56.261 55.300 0.001 0.000 1.176 286 M CB 1.089 33.727 32.600 0.063 0.000 1.430 286 M HN 0.461 nan 8.290 nan 0.000 0.462 287 T N -1.787 112.717 114.554 -0.084 0.000 3.040 287 T HA 0.293 4.634 4.350 -0.015 0.000 0.266 287 T C -0.088 174.585 174.700 -0.045 0.000 1.005 287 T CA -0.404 61.650 62.100 -0.077 0.000 0.906 287 T CB -0.541 68.249 68.868 -0.131 0.000 1.082 287 T HN 0.669 nan 8.240 nan 0.000 0.531 288 Y N 1.183 121.536 120.300 0.087 0.000 2.497 288 Y HA 0.446 4.987 4.550 -0.015 0.000 0.334 288 Y C 1.986 177.983 175.900 0.161 0.000 1.199 288 Y CA -0.312 57.867 58.100 0.131 0.000 1.425 288 Y CB 0.750 39.300 38.460 0.151 0.000 1.291 288 Y HN 0.193 nan 8.280 nan 0.000 0.562 289 G N 0.762 109.778 108.800 0.360 0.000 2.484 289 G HA2 -0.035 3.916 3.960 -0.015 0.000 0.218 289 G HA3 -0.035 3.916 3.960 -0.015 0.000 0.218 289 G C 0.115 175.195 174.900 0.301 0.000 1.130 289 G CA 0.700 45.965 45.100 0.275 0.000 0.784 289 G HN 0.441 nan 8.290 nan 0.000 0.543 290 S N -1.211 114.716 115.700 0.378 0.000 2.562 290 S HA 0.475 4.936 4.470 -0.015 0.000 0.274 290 S C -2.090 172.728 174.600 0.364 0.000 1.160 290 S CA -0.671 57.760 58.200 0.385 0.000 0.933 290 S CB 1.378 64.812 63.200 0.389 0.000 1.100 290 S HN 0.223 nan 8.310 nan 0.000 0.468 291 L N 5.772 127.180 121.223 0.308 0.000 2.318 291 L HA 0.653 4.984 4.340 -0.015 0.000 0.277 291 L C -1.009 175.969 176.870 0.179 0.000 1.008 291 L CA -0.464 54.458 54.840 0.137 0.000 0.846 291 L CB 0.690 42.865 42.059 0.194 0.000 1.220 291 L HN 0.696 nan 8.230 nan 0.000 0.423 292 F N 4.327 124.217 119.950 -0.100 0.000 2.427 292 F HA 0.340 4.858 4.527 -0.015 0.000 0.352 292 F C 0.239 175.980 175.800 -0.098 0.000 1.100 292 F CA -0.076 57.907 58.000 -0.029 0.000 1.191 292 F CB 0.681 39.628 39.000 -0.088 0.000 1.128 292 F HN 0.548 nan 8.300 nan 0.000 0.533 293 D N 5.354 125.300 120.400 -0.756 0.000 2.473 293 D HA 0.299 4.930 4.640 -0.015 0.000 0.226 293 D C 0.715 176.681 176.300 -0.557 0.000 1.089 293 D CA 0.002 53.739 54.000 -0.438 0.000 0.883 293 D CB 1.336 42.060 40.800 -0.127 0.000 1.029 293 D HN 0.705 nan 8.370 nan 0.000 0.517 294 A N 2.632 125.250 122.820 -0.337 0.000 2.070 294 A HA -0.151 4.160 4.320 -0.015 0.000 0.220 294 A C 2.014 179.566 177.584 -0.053 0.000 1.159 294 A CA 1.883 53.893 52.037 -0.044 0.000 0.656 294 A CB -0.664 18.351 19.000 0.026 0.000 0.800 294 A HN 0.608 nan 8.150 nan 0.000 0.453 295 T N -2.636 111.863 114.554 -0.091 0.000 3.007 295 T HA -0.103 4.237 4.350 -0.015 0.000 0.270 295 T C 1.419 176.088 174.700 -0.051 0.000 1.107 295 T CA 1.422 63.497 62.100 -0.042 0.000 1.118 295 T CB -0.276 68.580 68.868 -0.021 0.000 0.889 295 T HN 0.639 nan 8.240 nan 0.000 0.506 296 Q N 0.784 120.518 119.800 -0.111 0.000 2.282 296 Q HA 0.158 4.489 4.340 -0.015 0.000 0.206 296 Q C 0.004 175.944 176.000 -0.100 0.000 0.878 296 Q CA -0.075 55.657 55.803 -0.119 0.000 0.944 296 Q CB 0.469 29.097 28.738 -0.184 0.000 1.100 296 Q HN 0.431 nan 8.270 nan 0.000 0.509 297 T N 1.881 116.400 114.554 -0.059 0.000 2.930 297 T HA 0.225 4.566 4.350 -0.015 0.000 0.306 297 T C 0.014 174.716 174.700 0.003 0.000 1.045 297 T CA 0.314 62.419 62.100 0.009 0.000 1.134 297 T CB 0.714 69.649 68.868 0.112 0.000 0.961 297 T HN 0.093 nan 8.240 nan 0.000 0.545 298 R N 1.401 121.899 120.500 -0.003 0.000 2.584 298 R HA 0.574 4.905 4.340 -0.015 0.000 0.276 298 R C -1.804 174.485 176.300 -0.017 0.000 1.046 298 R CA -0.668 55.425 56.100 -0.011 0.000 0.906 298 R CB 2.257 32.545 30.300 -0.020 0.000 1.215 298 R HN 0.394 nan 8.270 nan 0.000 0.449 299 V N 3.975 123.879 119.914 -0.017 0.000 2.483 299 V HA 0.378 4.489 4.120 -0.015 0.000 0.297 299 V C -0.456 175.627 176.094 -0.017 0.000 1.027 299 V CA -0.762 61.523 62.300 -0.025 0.000 0.855 299 V CB 1.758 33.564 31.823 -0.028 0.000 0.995 299 V HN 0.695 nan 8.190 nan 0.000 0.424 300 M N 5.029 124.618 119.600 -0.019 0.000 2.113 300 M HA 0.544 5.015 4.480 -0.015 0.000 0.352 300 M C -0.363 175.930 176.300 -0.012 0.000 1.170 300 M CA 0.601 55.893 55.300 -0.014 0.000 1.053 300 M CB 1.226 33.818 32.600 -0.014 0.000 1.601 300 M HN 0.524 nan 8.290 nan 0.000 0.459 301 S N 4.373 120.068 115.700 -0.008 0.000 2.530 301 S HA 0.715 5.175 4.470 -0.015 0.000 0.322 301 S C -1.099 173.500 174.600 -0.003 0.000 1.085 301 S CA -0.801 57.396 58.200 -0.005 0.000 1.096 301 S CB 1.152 64.350 63.200 -0.002 0.000 0.988 301 S HN 0.571 nan 8.310 nan 0.000 0.466 302 V N 3.276 123.188 119.914 -0.003 0.000 2.376 302 V HA 0.719 4.829 4.120 -0.015 0.000 0.287 302 V C 1.054 177.148 176.094 0.000 0.000 1.015 302 V CA 0.054 62.353 62.300 -0.001 0.000 0.834 302 V CB 0.415 32.237 31.823 -0.002 0.000 1.001 302 V HN 1.149 nan 8.190 nan 0.000 0.428 303 G N 4.940 113.741 108.800 0.001 0.000 2.651 303 G HA2 -0.301 3.650 3.960 -0.015 0.000 0.315 303 G HA3 -0.301 3.650 3.960 -0.015 0.000 0.315 303 G C 0.410 175.312 174.900 0.003 0.000 1.258 303 G CA 0.784 45.885 45.100 0.003 0.000 1.002 303 G HN 0.651 nan 8.290 nan 0.000 0.551 304 D N 1.959 122.362 120.400 0.004 0.000 2.339 304 D HA 0.138 4.769 4.640 -0.015 0.000 0.217 304 D C 1.210 177.513 176.300 0.005 0.000 1.050 304 D CA 0.409 54.413 54.000 0.006 0.000 0.856 304 D CB 0.091 40.895 40.800 0.007 0.000 0.922 304 D HN 0.429 nan 8.370 nan 0.000 0.518 305 R N 0.914 121.415 120.500 0.002 0.000 2.295 305 R HA 0.454 4.785 4.340 -0.015 0.000 0.324 305 R C -0.023 176.275 176.300 -0.004 0.000 0.968 305 R CA -0.410 55.690 56.100 -0.000 0.000 0.837 305 R CB 1.661 31.960 30.300 -0.000 0.000 1.133 305 R HN -0.035 nan 8.270 nan 0.000 0.450 306 Q N 2.774 122.570 119.800 -0.007 0.000 2.353 306 Q HA 0.467 4.798 4.340 -0.015 0.000 0.268 306 Q C -0.892 175.096 176.000 -0.020 0.000 1.045 306 Q CA -0.767 55.027 55.803 -0.015 0.000 0.811 306 Q CB 2.784 31.510 28.738 -0.020 0.000 1.305 306 Q HN 0.366 nan 8.270 nan 0.000 0.447 307 L N 2.098 123.307 121.223 -0.023 0.000 2.322 307 L HA 0.609 4.940 4.340 -0.015 0.000 0.281 307 L C -0.803 176.044 176.870 -0.038 0.000 1.014 307 L CA -1.024 53.800 54.840 -0.027 0.000 0.815 307 L CB 1.791 43.837 42.059 -0.021 0.000 1.247 307 L HN 0.310 nan 8.230 nan 0.000 0.421 308 V N 3.569 123.453 119.914 -0.050 0.000 2.448 308 V HA 0.404 4.515 4.120 -0.015 0.000 0.295 308 V C -0.194 175.875 176.094 -0.041 0.000 1.025 308 V CA -0.716 61.546 62.300 -0.063 0.000 0.859 308 V CB 1.861 33.612 31.823 -0.120 0.000 0.988 308 V HN 0.637 nan 8.190 nan 0.000 0.431 309 K N 4.411 124.793 120.400 -0.029 0.000 2.270 309 K HA 0.845 5.156 4.320 -0.015 0.000 0.255 309 K C -1.111 175.484 176.600 -0.009 0.000 0.936 309 K CA -0.476 55.798 56.287 -0.022 0.000 0.809 309 K CB 2.203 34.683 32.500 -0.032 0.000 1.131 309 K HN 0.613 nan 8.250 nan 0.000 0.427 310 V N -0.871 119.042 119.914 -0.002 0.000 3.160 310 V HA 0.984 5.094 4.120 -0.015 0.000 0.310 310 V C -1.395 174.631 176.094 -0.114 0.000 1.181 310 V CA -0.942 61.354 62.300 -0.006 0.000 1.047 310 V CB 1.584 33.547 31.823 0.232 0.000 1.068 310 V HN 0.910 nan 8.190 nan 0.000 0.441 311 A N 0.758 123.400 122.820 -0.297 0.000 2.517 311 A HA 1.020 5.331 4.320 -0.015 0.000 0.297 311 A C -0.490 176.832 177.584 -0.436 0.000 1.050 311 A CA -0.137 51.699 52.037 -0.335 0.000 0.694 311 A CB 1.505 20.273 19.000 -0.386 0.000 1.277 311 A HN 2.519 nan 8.150 nan 0.000 0.400 312 A N 1.213 123.884 122.820 -0.248 0.000 2.356 312 A HA 0.729 5.040 4.320 -0.015 0.000 0.310 312 A C -1.195 176.372 177.584 -0.028 0.000 1.075 312 A CA -0.456 51.531 52.037 -0.083 0.000 0.746 312 A CB 0.548 19.655 19.000 0.178 0.000 1.221 312 A HN 0.858 nan 8.150 nan 0.000 0.443 313 W N 1.064 122.435 121.300 0.117 0.000 2.303 313 W HA 0.586 5.237 4.660 -0.016 0.000 0.334 313 W C -0.263 176.459 176.519 0.339 0.000 1.197 313 W CA 0.575 58.019 57.345 0.165 0.000 1.262 313 W CB 0.855 30.345 29.460 0.049 0.000 1.153 313 W HN 0.683 nan 8.180 nan 0.000 0.596 314 Y N -0.753 119.717 120.300 0.283 0.000 2.521 314 Y HA 0.292 4.833 4.550 -0.015 0.000 0.332 314 Y C -1.138 174.842 175.900 0.134 0.000 1.121 314 Y CA -2.554 55.663 58.100 0.196 0.000 1.037 314 Y CB 0.490 39.038 38.460 0.147 0.000 1.330 314 Y HN 0.315 nan 8.280 nan 0.000 0.452 315 D N 2.507 122.999 120.400 0.153 0.000 2.374 315 D HA 0.082 4.712 4.640 -0.015 0.000 0.240 315 D C 0.657 176.991 176.300 0.057 0.000 1.229 315 D CA 0.134 54.143 54.000 0.015 0.000 0.895 315 D CB 0.283 41.108 40.800 0.043 0.000 1.046 315 D HN 0.821 nan 8.370 nan 0.000 0.498 316 N N 2.927 121.547 118.700 -0.133 0.000 2.334 316 N HA -0.243 4.487 4.740 -0.015 0.000 0.187 316 N C 0.921 176.504 175.510 0.122 0.000 1.016 316 N CA 1.264 54.329 53.050 0.024 0.000 0.879 316 N CB 0.066 38.423 38.487 -0.216 0.000 0.965 316 N HN 0.513 nan 8.380 nan 0.000 0.438 317 E N -0.183 120.057 120.200 0.068 0.000 2.021 317 E HA -0.048 4.293 4.350 -0.015 0.000 0.191 317 E C 1.773 178.456 176.600 0.139 0.000 0.971 317 E CA 0.963 57.422 56.400 0.099 0.000 0.825 317 E CB -0.178 29.546 29.700 0.039 0.000 0.788 317 E HN 0.229 nan 8.360 nan 0.000 0.460 318 M N 1.054 120.709 119.600 0.092 0.000 2.175 318 M HA -0.054 4.417 4.480 -0.015 0.000 0.264 318 M C 2.120 178.482 176.300 0.103 0.000 1.063 318 M CA 1.420 56.767 55.300 0.079 0.000 1.119 318 M CB -0.036 32.589 32.600 0.042 0.000 1.377 318 M HN -0.085 nan 8.290 nan 0.000 0.415 319 S N -0.660 115.132 115.700 0.154 0.000 2.356 319 S HA -0.189 4.272 4.470 -0.015 0.000 0.223 319 S C 1.783 176.500 174.600 0.195 0.000 1.032 319 S CA 1.579 59.896 58.200 0.195 0.000 1.005 319 S CB -0.729 62.649 63.200 0.296 0.000 0.867 319 S HN 0.677 nan 8.310 nan 0.000 0.449 320 Y N 2.537 122.920 120.300 0.138 0.000 2.145 320 Y HA -0.202 4.338 4.550 -0.016 0.000 0.286 320 Y C 2.570 178.515 175.900 0.075 0.000 1.145 320 Y CA 1.908 60.078 58.100 0.116 0.000 1.148 320 Y CB -0.997 37.541 38.460 0.130 0.000 0.981 320 Y HN 0.191 nan 8.280 nan 0.000 0.507 321 T N 0.690 115.292 114.554 0.080 0.000 2.684 321 T HA -0.252 4.088 4.350 -0.015 0.000 0.267 321 T C 2.134 176.772 174.700 -0.103 0.000 1.036 321 T CA 1.710 63.800 62.100 -0.018 0.000 1.148 321 T CB -0.923 67.977 68.868 0.054 0.000 0.863 321 T HN 0.495 nan 8.240 nan 0.000 0.436 322 A N 1.520 124.302 122.820 -0.063 0.000 1.908 322 A HA -0.183 4.128 4.320 -0.015 0.000 0.218 322 A C 2.406 179.892 177.584 -0.163 0.000 1.181 322 A CA 1.351 53.330 52.037 -0.097 0.000 0.627 322 A CB -0.563 18.403 19.000 -0.056 0.000 0.818 322 A HN 0.389 nan 8.150 nan 0.000 0.445 323 Q N -1.007 118.700 119.800 -0.154 0.000 2.050 323 Q HA -0.163 4.168 4.340 -0.015 0.000 0.202 323 Q C 2.172 178.009 176.000 -0.271 0.000 0.980 323 Q CA 1.452 57.148 55.803 -0.179 0.000 0.840 323 Q CB -0.665 28.013 28.738 -0.099 0.000 0.898 323 Q HN 0.584 nan 8.270 nan 0.000 0.424 324 L N 0.433 121.416 121.223 -0.400 0.000 1.990 324 L HA -0.173 4.158 4.340 -0.015 0.000 0.213 324 L C 2.308 179.054 176.870 -0.208 0.000 1.072 324 L CA 1.478 56.113 54.840 -0.341 0.000 0.755 324 L CB -0.663 41.147 42.059 -0.415 0.000 0.889 324 L HN -0.033 nan 8.230 nan 0.000 0.432 325 V N -0.411 119.384 119.914 -0.200 0.000 2.490 325 V HA -0.265 3.846 4.120 -0.015 0.000 0.250 325 V C 2.660 178.607 176.094 -0.245 0.000 1.061 325 V CA 1.899 64.095 62.300 -0.173 0.000 1.064 325 V CB -0.697 31.043 31.823 -0.139 0.000 0.670 325 V HN 0.453 nan 8.190 nan 0.000 0.461 326 R N -0.323 119.938 120.500 -0.397 0.000 2.075 326 R HA -0.116 4.214 4.340 -0.015 0.000 0.232 326 R C 2.428 178.358 176.300 -0.617 0.000 1.126 326 R CA 1.889 57.550 56.100 -0.733 0.000 0.963 326 R CB -0.736 28.725 30.300 -1.398 0.000 0.858 326 R HN 0.459 nan 8.270 nan 0.000 0.435 327 T N 1.875 116.231 114.554 -0.330 0.000 2.746 327 T HA -0.119 4.222 4.350 -0.015 0.000 0.267 327 T C 1.715 176.450 174.700 0.060 0.000 1.039 327 T CA 1.074 63.205 62.100 0.051 0.000 1.142 327 T CB -0.223 68.710 68.868 0.108 0.000 0.866 327 T HN 0.086 nan 8.240 nan 0.000 0.444 328 L N 1.721 122.925 121.223 -0.032 0.000 2.013 328 L HA -0.048 4.283 4.340 -0.015 0.000 0.212 328 L C 2.571 179.435 176.870 -0.010 0.000 1.073 328 L CA 2.151 56.978 54.840 -0.021 0.000 0.753 328 L CB -1.119 40.907 42.059 -0.055 0.000 0.890 328 L HN 0.218 nan 8.230 nan 0.000 0.432 329 A N -1.584 121.211 122.820 -0.042 0.000 1.902 329 A HA -0.272 4.039 4.320 -0.015 0.000 0.217 329 A C 2.318 179.928 177.584 0.044 0.000 1.181 329 A CA 1.796 53.816 52.037 -0.029 0.000 0.623 329 A CB -1.252 17.704 19.000 -0.073 0.000 0.818 329 A HN 0.646 nan 8.150 nan 0.000 0.443 330 Y N -0.264 120.027 120.300 -0.015 0.000 2.145 330 Y HA -0.155 4.386 4.550 -0.016 0.000 0.286 330 Y C 2.080 178.020 175.900 0.068 0.000 1.145 330 Y CA 1.833 59.981 58.100 0.079 0.000 1.148 330 Y CB -0.309 38.282 38.460 0.219 0.000 0.981 330 Y HN 0.253 nan 8.280 nan 0.000 0.507 331 L N 0.395 121.712 121.223 0.157 0.000 2.042 331 L HA -0.151 4.180 4.340 -0.015 0.000 0.210 331 L C 2.451 179.304 176.870 -0.029 0.000 1.076 331 L CA 2.196 57.074 54.840 0.063 0.000 0.749 331 L CB -1.207 40.906 42.059 0.090 0.000 0.893 331 L HN 0.262 nan 8.230 nan 0.000 0.432 332 A N -1.133 121.669 122.820 -0.029 0.000 1.933 332 A HA -0.196 4.115 4.320 -0.015 0.000 0.218 332 A C 2.039 179.580 177.584 -0.072 0.000 1.175 332 A CA 1.604 53.612 52.037 -0.049 0.000 0.628 332 A CB -0.571 18.401 19.000 -0.047 0.000 0.814 332 A HN 0.567 nan 8.150 nan 0.000 0.444 333 E N -0.543 119.596 120.200 -0.101 0.000 2.463 333 E HA 0.240 4.581 4.350 -0.015 0.000 0.191 333 E C -0.088 176.422 176.600 -0.150 0.000 1.083 333 E CA -0.271 56.059 56.400 -0.116 0.000 0.872 333 E CB -0.089 29.547 29.700 -0.106 0.000 0.966 333 E HN 0.580 nan 8.360 nan 0.000 0.491 334 L N 0.000 121.132 121.223 -0.152 0.000 2.949 334 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 334 L CA 0.000 54.759 54.840 -0.135 0.000 0.813 334 L CB 0.000 41.964 42.059 -0.158 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502