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 3k73_1_Q 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 CTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAELSK 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 A N 1.323 124.123 122.820 -0.033 0.000 2.366 2 A HA 0.633 4.953 4.320 -0.001 0.000 0.250 2 A C -0.321 177.235 177.584 -0.046 0.000 1.099 2 A CA -0.520 51.492 52.037 -0.042 0.000 0.794 2 A CB 0.174 19.145 19.000 -0.050 0.000 1.056 2 A HN 0.727 nan 8.150 nan 0.000 0.499 3 V N 1.256 121.138 119.914 -0.052 0.000 2.599 3 V HA 0.045 4.165 4.120 -0.001 0.000 0.300 3 V C 0.534 176.585 176.094 -0.071 0.000 1.034 3 V CA 0.548 62.812 62.300 -0.060 0.000 1.115 3 V CB 0.193 31.978 31.823 -0.063 0.000 0.934 3 V HN 0.755 nan 8.190 nan 0.000 0.485 4 K N 3.968 124.322 120.400 -0.078 0.000 2.264 4 K HA 0.542 4.861 4.320 -0.001 0.000 0.277 4 K C -0.898 175.624 176.600 -0.131 0.000 1.067 4 K CA -0.369 55.864 56.287 -0.090 0.000 0.900 4 K CB 1.534 33.990 32.500 -0.073 0.000 1.124 4 K HN 0.500 nan 8.250 nan 0.000 0.469 5 V N 2.281 122.115 119.914 -0.133 0.000 2.483 5 V HA 0.574 4.694 4.120 -0.001 0.000 0.295 5 V C -0.174 175.799 176.094 -0.202 0.000 1.035 5 V CA -0.905 61.296 62.300 -0.164 0.000 0.896 5 V CB 1.561 33.315 31.823 -0.115 0.000 0.986 5 V HN 0.841 nan 8.190 nan 0.000 0.447 6 A N 5.338 127.958 122.820 -0.334 0.000 2.331 6 A HA 0.854 5.173 4.320 -0.001 0.000 0.320 6 A C -0.765 176.690 177.584 -0.215 0.000 1.138 6 A CA -0.549 51.255 52.037 -0.388 0.000 0.790 6 A CB 0.728 19.114 19.000 -1.025 0.000 1.206 6 A HN 0.771 nan 8.150 nan 0.000 0.470 7 I N 2.333 122.900 120.570 -0.006 0.000 2.321 7 I HA 0.173 4.342 4.170 -0.001 0.000 0.291 7 I C -0.125 176.106 176.117 0.190 0.000 0.998 7 I CA -0.426 60.945 61.300 0.118 0.000 1.227 7 I CB 1.415 39.589 38.000 0.289 0.000 1.368 7 I HN 0.654 nan 8.210 nan 0.000 0.466 8 N N 5.079 123.882 118.700 0.172 0.000 2.439 8 N HA 0.520 5.260 4.740 -0.001 0.000 0.249 8 N C -0.177 175.506 175.510 0.288 0.000 1.003 8 N CA 0.260 53.479 53.050 0.280 0.000 0.942 8 N CB 0.999 39.663 38.487 0.295 0.000 1.115 8 N HN 0.810 nan 8.380 nan 0.000 0.505 9 G N 3.151 112.142 108.800 0.318 0.000 2.860 9 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.547 9 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.547 9 G C -0.481 174.632 174.900 0.354 0.000 1.103 9 G CA -0.795 44.493 45.100 0.313 0.000 1.126 9 G HN 0.502 nan 8.290 nan 0.000 0.490 10 F N 3.336 123.372 119.950 0.142 0.000 2.783 10 F HA 0.458 4.985 4.527 -0.001 0.000 0.338 10 F C 1.332 177.180 175.800 0.080 0.000 1.178 10 F CA -0.053 58.009 58.000 0.103 0.000 1.343 10 F CB -0.300 38.743 39.000 0.073 0.000 1.496 10 F HN 0.583 nan 8.300 nan 0.000 0.583 11 G N 0.885 109.736 108.800 0.084 0.000 2.531 11 G HA2 0.115 4.075 3.960 -0.001 0.000 0.253 11 G HA3 0.115 4.075 3.960 -0.001 0.000 0.253 11 G C 1.181 176.047 174.900 -0.057 0.000 1.439 11 G CA -0.374 44.743 45.100 0.029 0.000 1.056 11 G HN 0.118 nan 8.290 nan 0.000 0.555 12 R N -0.736 119.760 120.500 -0.007 0.000 2.097 12 R HA -0.083 4.257 4.340 -0.001 0.000 0.236 12 R C 2.495 178.797 176.300 0.003 0.000 1.135 12 R CA 1.003 57.094 56.100 -0.015 0.000 0.934 12 R CB -1.072 29.237 30.300 0.015 0.000 0.846 12 R HN 0.440 nan 8.270 nan 0.000 0.431 13 I N 0.001 120.608 120.570 0.061 0.000 2.226 13 I HA -0.123 4.046 4.170 -0.001 0.000 0.245 13 I C 2.423 178.598 176.117 0.097 0.000 1.100 13 I CA 1.538 62.908 61.300 0.116 0.000 1.374 13 I CB -1.879 36.234 38.000 0.188 0.000 1.057 13 I HN 0.234 nan 8.210 nan 0.000 0.413 14 G N 1.264 110.116 108.800 0.087 0.000 2.459 14 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 14 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 14 G C 1.871 176.785 174.900 0.024 0.000 1.183 14 G CA 0.463 45.642 45.100 0.132 0.000 0.776 14 G HN 0.336 nan 8.290 nan 0.000 0.552 15 R N -0.189 120.110 120.500 -0.334 0.000 2.092 15 R HA 0.133 4.472 4.340 -0.001 0.000 0.231 15 R C 2.611 178.856 176.300 -0.092 0.000 1.119 15 R CA 0.689 56.447 56.100 -0.570 0.000 0.970 15 R CB -0.423 29.381 30.300 -0.826 0.000 0.864 15 R HN 0.341 nan 8.270 nan 0.000 0.440 16 L N 0.141 121.349 121.223 -0.025 0.000 2.156 16 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 16 L C 2.639 179.566 176.870 0.094 0.000 1.095 16 L CA 0.787 55.656 54.840 0.049 0.000 0.770 16 L CB -0.517 41.567 42.059 0.042 0.000 0.914 16 L HN 0.200 nan 8.230 nan 0.000 0.439 17 A N 0.103 122.988 122.820 0.108 0.000 1.898 17 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 17 A C 2.172 179.836 177.584 0.132 0.000 1.181 17 A CA 1.288 53.385 52.037 0.101 0.000 0.620 17 A CB -0.785 18.281 19.000 0.110 0.000 0.819 17 A HN 0.377 nan 8.150 nan 0.000 0.442 18 F N 0.643 120.651 119.950 0.096 0.000 2.095 18 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 18 F C 2.481 178.351 175.800 0.117 0.000 1.104 18 F CA 2.161 60.249 58.000 0.147 0.000 1.232 18 F CB -0.141 39.038 39.000 0.298 0.000 0.987 18 F HN 0.114 nan 8.300 nan 0.000 0.475 19 R N -0.458 120.249 120.500 0.345 0.000 2.081 19 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 19 R C 2.319 178.700 176.300 0.135 0.000 1.131 19 R CA 1.555 57.853 56.100 0.330 0.000 0.960 19 R CB -0.411 30.075 30.300 0.310 0.000 0.856 19 R HN 0.143 nan 8.270 nan 0.000 0.436 20 R N 1.264 121.804 120.500 0.067 0.000 2.092 20 R HA -0.012 4.327 4.340 -0.001 0.000 0.231 20 R C 1.875 178.146 176.300 -0.048 0.000 1.119 20 R CA 1.284 57.385 56.100 0.002 0.000 0.970 20 R CB -0.454 29.839 30.300 -0.012 0.000 0.864 20 R HN 0.181 nan 8.270 nan 0.000 0.440 21 I N 0.838 121.358 120.570 -0.083 0.000 2.567 21 I HA -0.255 3.914 4.170 -0.001 0.000 0.257 21 I C 1.663 177.687 176.117 -0.155 0.000 1.184 21 I CA 0.874 62.091 61.300 -0.139 0.000 1.451 21 I CB -0.178 37.710 38.000 -0.186 0.000 1.089 21 I HN 0.222 nan 8.210 nan 0.000 0.441 22 Q N 0.887 120.603 119.800 -0.139 0.000 2.224 22 Q HA -0.179 4.161 4.340 -0.001 0.000 0.203 22 Q C 1.426 177.397 176.000 -0.049 0.000 0.970 22 Q CA 1.181 56.935 55.803 -0.082 0.000 0.865 22 Q CB -0.272 28.500 28.738 0.056 0.000 0.922 22 Q HN 0.705 nan 8.270 nan 0.000 0.445 23 E N -0.608 119.563 120.200 -0.048 0.000 2.496 23 E HA 0.212 4.561 4.350 -0.001 0.000 0.200 23 E C -0.529 176.036 176.600 -0.059 0.000 1.016 23 E CA -0.113 56.258 56.400 -0.048 0.000 0.962 23 E CB 0.545 30.218 29.700 -0.044 0.000 1.071 23 E HN -0.141 nan 8.360 nan 0.000 0.457 24 V N 2.020 121.892 119.914 -0.069 0.000 2.349 24 V HA 0.183 4.302 4.120 -0.001 0.000 0.284 24 V C -0.215 175.839 176.094 -0.066 0.000 1.014 24 V CA -0.818 61.439 62.300 -0.072 0.000 0.826 24 V CB 1.287 33.056 31.823 -0.088 0.000 1.009 24 V HN 0.199 nan 8.190 nan 0.000 0.431 25 E N 2.665 122.833 120.200 -0.053 0.000 2.398 25 E HA 0.433 4.783 4.350 -0.001 0.000 0.263 25 E C 1.282 177.854 176.600 -0.047 0.000 1.046 25 E CA 0.830 57.202 56.400 -0.046 0.000 0.908 25 E CB 0.671 30.351 29.700 -0.034 0.000 0.963 25 E HN 1.030 nan 8.360 nan 0.000 0.431 26 G N 1.950 110.723 108.800 -0.045 0.000 2.162 26 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.260 26 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.260 26 G C -0.101 174.766 174.900 -0.056 0.000 0.976 26 G CA -0.010 45.064 45.100 -0.045 0.000 0.655 26 G HN 0.329 nan 8.290 nan 0.000 0.533 27 L N 0.314 121.496 121.223 -0.068 0.000 2.381 27 L HA 0.637 4.977 4.340 -0.001 0.000 0.274 27 L C -0.755 176.056 176.870 -0.098 0.000 0.988 27 L CA -0.965 53.826 54.840 -0.083 0.000 0.824 27 L CB 1.878 43.883 42.059 -0.091 0.000 1.263 27 L HN -0.043 nan 8.230 nan 0.000 0.410 28 E N 2.746 122.887 120.200 -0.099 0.000 2.238 28 E HA 0.405 4.754 4.350 -0.001 0.000 0.267 28 E C -1.007 175.522 176.600 -0.118 0.000 0.887 28 E CA -0.709 55.624 56.400 -0.112 0.000 0.769 28 E CB 3.274 32.928 29.700 -0.077 0.000 1.187 28 E HN 0.128 nan 8.360 nan 0.000 0.416 29 V N 3.143 122.966 119.914 -0.151 0.000 2.385 29 V HA 0.063 4.182 4.120 -0.001 0.000 0.269 29 V C 1.289 177.377 176.094 -0.009 0.000 1.043 29 V CA -0.175 62.088 62.300 -0.062 0.000 0.906 29 V CB 0.997 32.830 31.823 0.017 0.000 0.995 29 V HN 0.621 nan 8.190 nan 0.000 0.467 30 V N 2.301 122.195 119.914 -0.032 0.000 3.565 30 V HA 0.703 4.823 4.120 -0.001 0.000 0.260 30 V C 0.639 176.720 176.094 -0.021 0.000 1.231 30 V CA 0.743 63.025 62.300 -0.030 0.000 1.100 30 V CB 0.204 32.011 31.823 -0.026 0.000 0.807 30 V HN 0.819 nan 8.190 nan 0.000 0.454 31 A N -0.502 122.317 122.820 -0.001 0.000 2.520 31 A HA 0.821 5.141 4.320 -0.001 0.000 0.298 31 A C -1.289 176.344 177.584 0.082 0.000 1.051 31 A CA -0.427 51.660 52.037 0.085 0.000 0.690 31 A CB 2.325 21.531 19.000 0.344 0.000 1.281 31 A HN 0.364 nan 8.150 nan 0.000 0.402 32 V N 1.917 121.876 119.914 0.076 0.000 2.638 32 V HA 0.550 4.669 4.120 -0.001 0.000 0.306 32 V C -0.790 175.440 176.094 0.227 0.000 1.052 32 V CA -0.638 61.694 62.300 0.054 0.000 0.885 32 V CB 2.155 33.794 31.823 -0.306 0.000 0.999 32 V HN 0.963 nan 8.190 nan 0.000 0.424 33 N N 3.543 122.438 118.700 0.326 0.000 2.314 33 N HA 0.561 5.300 4.740 -0.001 0.000 0.294 33 N C -1.045 174.621 175.510 0.260 0.000 1.029 33 N CA -0.338 52.915 53.050 0.339 0.000 0.845 33 N CB 1.986 40.716 38.487 0.406 0.000 1.321 33 N HN 0.818 nan 8.380 nan 0.000 0.481 34 D N 1.902 122.426 120.400 0.208 0.000 3.236 34 D HA 0.340 4.979 4.640 -0.001 0.000 0.325 34 D C -0.747 175.637 176.300 0.140 0.000 1.352 34 D CA -0.262 53.854 54.000 0.194 0.000 0.979 34 D CB 0.810 41.740 40.800 0.216 0.000 1.410 34 D HN 0.437 nan 8.370 nan 0.000 0.588 35 L N 1.076 122.368 121.223 0.114 0.000 3.209 35 L HA 0.305 4.645 4.340 -0.001 0.000 0.279 35 L C 0.354 177.262 176.870 0.062 0.000 1.301 35 L CA 0.015 54.899 54.840 0.073 0.000 1.004 35 L CB 1.139 43.226 42.059 0.048 0.000 1.402 35 L HN 0.179 nan 8.230 nan 0.000 0.577 36 T N -1.392 113.205 114.554 0.071 0.000 2.754 36 T HA 0.264 4.614 4.350 -0.001 0.000 0.296 36 T C -1.528 173.200 174.700 0.046 0.000 1.205 36 T CA -0.638 61.496 62.100 0.056 0.000 1.009 36 T CB 1.796 70.704 68.868 0.067 0.000 1.368 36 T HN 0.323 nan 8.240 nan 0.000 0.509 37 D N 0.731 121.150 120.400 0.033 0.000 2.383 37 D HA 0.202 4.842 4.640 -0.001 0.000 0.248 37 D C 0.006 176.322 176.300 0.025 0.000 1.170 37 D CA -0.350 53.663 54.000 0.022 0.000 0.977 37 D CB 0.744 41.551 40.800 0.012 0.000 1.120 37 D HN 0.429 nan 8.370 nan 0.000 0.481 38 D N -0.258 120.155 120.400 0.023 0.000 2.277 38 D HA -0.091 4.548 4.640 -0.001 0.000 0.208 38 D C 1.217 177.518 176.300 0.001 0.000 0.962 38 D CA 0.740 54.762 54.000 0.037 0.000 0.865 38 D CB -0.097 40.743 40.800 0.067 0.000 0.939 38 D HN 0.480 nan 8.370 nan 0.000 0.510 39 D N -0.386 120.017 120.400 0.004 0.000 2.117 39 D HA -0.126 4.514 4.640 -0.001 0.000 0.198 39 D C 1.898 178.204 176.300 0.010 0.000 0.982 39 D CA 0.666 54.666 54.000 0.001 0.000 0.828 39 D CB 0.150 40.947 40.800 -0.005 0.000 0.967 39 D HN -0.062 nan 8.370 nan 0.000 0.464 40 M N -0.047 119.561 119.600 0.012 0.000 2.067 40 M HA -0.085 4.394 4.480 -0.001 0.000 0.260 40 M C 1.683 178.012 176.300 0.049 0.000 1.069 40 M CA 1.480 56.804 55.300 0.041 0.000 1.117 40 M CB -0.441 32.184 32.600 0.041 0.000 1.334 40 M HN 0.071 nan 8.290 nan 0.000 0.407 41 L N -0.484 120.743 121.223 0.007 0.000 1.971 41 L HA -0.247 4.093 4.340 -0.001 0.000 0.215 41 L C 2.546 179.270 176.870 -0.244 0.000 1.072 41 L CA 1.578 56.401 54.840 -0.027 0.000 0.758 41 L CB -1.390 40.604 42.059 -0.109 0.000 0.889 41 L HN 0.455 nan 8.230 nan 0.000 0.433 42 A N -0.766 121.808 122.820 -0.410 0.000 1.908 42 A HA -0.314 4.006 4.320 -0.001 0.000 0.218 42 A C 2.097 179.558 177.584 -0.206 0.000 1.181 42 A CA 2.124 53.877 52.037 -0.472 0.000 0.627 42 A CB -0.938 17.881 19.000 -0.302 0.000 0.818 42 A HN 0.559 nan 8.150 nan 0.000 0.445 43 H N -0.230 118.766 119.070 -0.124 0.000 2.353 43 H HA 0.006 4.561 4.556 -0.001 0.000 0.300 43 H C 1.687 177.023 175.328 0.013 0.000 1.090 43 H CA 1.987 58.041 56.048 0.010 0.000 1.327 43 H CB -0.191 29.608 29.762 0.061 0.000 1.383 43 H HN 0.375 nan 8.280 nan 0.000 0.508 44 L N -0.335 120.893 121.223 0.008 0.000 2.291 44 L HA -0.066 4.274 4.340 -0.001 0.000 0.214 44 L C 2.186 178.939 176.870 -0.196 0.000 1.120 44 L CA 0.367 55.169 54.840 -0.063 0.000 0.799 44 L CB -0.181 41.864 42.059 -0.023 0.000 0.925 44 L HN 0.316 nan 8.230 nan 0.000 0.446 45 L N -0.141 120.919 121.223 -0.271 0.000 2.072 45 L HA -0.132 4.208 4.340 -0.001 0.000 0.205 45 L C 2.426 179.105 176.870 -0.318 0.000 1.079 45 L CA 1.756 56.372 54.840 -0.374 0.000 0.752 45 L CB -0.376 41.380 42.059 -0.505 0.000 0.906 45 L HN 0.022 nan 8.230 nan 0.000 0.436 46 K N -1.401 118.781 120.400 -0.364 0.000 2.025 46 K HA -0.090 4.230 4.320 -0.001 0.000 0.207 46 K C -0.325 175.939 176.600 -0.560 0.000 1.049 46 K CA 1.166 57.160 56.287 -0.487 0.000 0.933 46 K CB -0.100 31.919 32.500 -0.800 0.000 0.714 46 K HN 0.187 nan 8.250 nan 0.000 0.438 47 Y N 0.018 120.195 120.300 -0.206 0.000 2.393 47 Y HA 0.299 4.848 4.550 -0.001 0.000 0.341 47 Y C -0.565 175.260 175.900 -0.126 0.000 0.988 47 Y CA -1.490 56.506 58.100 -0.173 0.000 1.078 47 Y CB 1.610 39.895 38.460 -0.292 0.000 1.203 47 Y HN -0.102 nan 8.280 nan 0.000 0.453 48 D N 1.367 121.815 120.400 0.081 0.000 2.616 48 D HA 0.157 4.797 4.640 -0.001 0.000 0.238 48 D C 0.286 176.608 176.300 0.037 0.000 1.354 48 D CA -0.158 53.860 54.000 0.031 0.000 0.970 48 D CB 1.946 42.750 40.800 0.007 0.000 1.369 48 D HN 0.621 nan 8.370 nan 0.000 0.585 49 T N 2.883 117.454 114.554 0.029 0.000 2.624 49 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 49 T C 1.777 176.481 174.700 0.008 0.000 1.041 49 T CA 1.291 63.404 62.100 0.022 0.000 1.159 49 T CB 0.088 68.969 68.868 0.022 0.000 0.863 49 T HN 0.458 nan 8.240 nan 0.000 0.434 50 M N 0.240 119.836 119.600 -0.007 0.000 2.486 50 M HA 0.191 4.671 4.480 -0.001 0.000 0.264 50 M C 1.812 178.103 176.300 -0.016 0.000 1.125 50 M CA 0.922 56.209 55.300 -0.021 0.000 1.144 50 M CB -0.480 32.093 32.600 -0.045 0.000 1.353 50 M HN 0.146 nan 8.290 nan 0.000 0.466 51 Q N 0.409 120.205 119.800 -0.006 0.000 2.319 51 Q HA 0.359 4.699 4.340 -0.001 0.000 0.202 51 Q C 0.630 176.636 176.000 0.009 0.000 0.896 51 Q CA 0.397 56.200 55.803 -0.001 0.000 0.942 51 Q CB 0.619 29.359 28.738 0.005 0.000 1.083 51 Q HN 0.564 nan 8.270 nan 0.000 0.510 52 G N 1.837 110.647 108.800 0.016 0.000 2.758 52 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.686 52 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.686 52 G C -0.854 174.068 174.900 0.036 0.000 1.389 52 G CA -0.825 44.289 45.100 0.023 0.000 0.845 52 G HN 0.265 nan 8.290 nan 0.000 0.572 53 R N -0.602 119.920 120.500 0.037 0.000 2.537 53 R HA 0.205 4.545 4.340 -0.001 0.000 0.281 53 R C 0.680 176.980 176.300 -0.001 0.000 0.988 53 R CA -0.014 56.087 56.100 0.002 0.000 1.077 53 R CB 0.171 30.468 30.300 -0.005 0.000 0.932 53 R HN 0.517 nan 8.270 nan 0.000 0.409 54 F N 2.965 122.827 119.950 -0.147 0.000 2.543 54 F HA -0.055 4.471 4.527 -0.001 0.000 0.375 54 F C 1.424 177.172 175.800 -0.086 0.000 1.075 54 F CA 0.361 58.302 58.000 -0.098 0.000 1.225 54 F CB 0.782 39.717 39.000 -0.108 0.000 1.099 54 F HN 0.631 nan 8.300 nan 0.000 0.561 55 T N 2.434 116.526 114.554 -0.769 0.000 2.812 55 T HA 0.131 4.480 4.350 -0.001 0.000 0.264 55 T C 1.437 175.861 174.700 -0.460 0.000 1.042 55 T CA 0.564 62.371 62.100 -0.488 0.000 1.140 55 T CB -0.967 67.676 68.868 -0.375 0.000 0.870 55 T HN 0.667 nan 8.240 nan 0.000 0.445 56 G N 0.999 109.333 108.800 -0.775 0.000 2.529 56 G HA2 0.362 4.322 3.960 -0.001 0.000 0.277 56 G HA3 0.362 4.322 3.960 -0.001 0.000 0.277 56 G C -0.565 174.416 174.900 0.135 0.000 1.383 56 G CA -0.679 44.308 45.100 -0.188 0.000 1.050 56 G HN 0.507 nan 8.290 nan 0.000 0.526 57 E N -1.261 119.068 120.200 0.216 0.000 2.175 57 E HA 0.451 4.800 4.350 -0.001 0.000 0.278 57 E C -1.006 175.721 176.600 0.210 0.000 0.969 57 E CA -0.485 56.020 56.400 0.175 0.000 0.796 57 E CB 2.256 32.018 29.700 0.104 0.000 1.104 57 E HN 0.096 nan 8.360 nan 0.000 0.395 58 V N 2.780 122.771 119.914 0.129 0.000 2.487 58 V HA 0.358 4.478 4.120 -0.001 0.000 0.298 58 V C -0.269 175.857 176.094 0.052 0.000 1.028 58 V CA -0.655 61.683 62.300 0.063 0.000 0.860 58 V CB 1.738 33.515 31.823 -0.075 0.000 0.991 58 V HN 0.675 nan 8.190 nan 0.000 0.427 59 E N 2.572 122.824 120.200 0.086 0.000 2.292 59 E HA 0.561 4.911 4.350 -0.001 0.000 0.272 59 E C -1.522 175.141 176.600 0.105 0.000 0.881 59 E CA -0.632 55.815 56.400 0.077 0.000 0.754 59 E CB 2.697 32.441 29.700 0.073 0.000 1.201 59 E HN 0.468 nan 8.360 nan 0.000 0.425 60 V N 4.232 124.192 119.914 0.077 0.000 2.555 60 V HA 0.200 4.319 4.120 -0.001 0.000 0.286 60 V C 0.439 176.570 176.094 0.062 0.000 1.044 60 V CA -0.103 62.249 62.300 0.088 0.000 1.026 60 V CB 0.671 32.527 31.823 0.054 0.000 0.981 60 V HN 0.476 nan 8.190 nan 0.000 0.480 61 V N 1.418 121.364 119.914 0.053 0.000 3.155 61 V HA 0.651 4.770 4.120 -0.001 0.000 0.313 61 V C -0.331 175.757 176.094 -0.009 0.000 1.162 61 V CA -1.216 61.093 62.300 0.014 0.000 1.048 61 V CB 1.910 33.733 31.823 -0.001 0.000 1.092 61 V HN 0.648 nan 8.190 nan 0.000 0.447 62 D N 0.738 121.126 120.400 -0.019 0.000 2.434 62 D HA 0.443 5.083 4.640 -0.001 0.000 0.252 62 D C 1.258 177.520 176.300 -0.064 0.000 1.185 62 D CA 2.095 56.076 54.000 -0.031 0.000 0.886 62 D CB 0.475 41.261 40.800 -0.023 0.000 1.148 62 D HN 1.567 nan 8.370 nan 0.000 0.483 63 G N 2.045 110.795 108.800 -0.084 0.000 2.184 63 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.264 63 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.264 63 G C 0.713 175.473 174.900 -0.234 0.000 0.975 63 G CA 0.239 45.248 45.100 -0.152 0.000 0.642 63 G HN 1.153 nan 8.290 nan 0.000 0.536 64 G N -1.051 107.646 108.800 -0.172 0.000 2.586 64 G HA2 0.712 4.671 3.960 -0.001 0.000 0.105 64 G HA3 0.712 4.671 3.960 -0.001 0.000 0.105 64 G C -0.730 174.140 174.900 -0.050 0.000 1.129 64 G CA 0.123 45.086 45.100 -0.229 0.000 1.127 64 G HN 1.573 nan 8.290 nan 0.000 0.532 65 F N -1.090 118.780 119.950 -0.133 0.000 2.645 65 F HA 0.891 5.418 4.527 -0.001 0.000 0.310 65 F C -0.630 175.128 175.800 -0.068 0.000 1.102 65 F CA -1.404 56.534 58.000 -0.102 0.000 0.952 65 F CB 1.885 40.805 39.000 -0.133 0.000 1.326 65 F HN 0.489 nan 8.300 nan 0.000 0.456 66 R N 1.674 122.275 120.500 0.168 0.000 2.387 66 R HA 0.733 5.073 4.340 -0.001 0.000 0.314 66 R C -1.914 174.501 176.300 0.191 0.000 0.958 66 R CA -0.804 55.358 56.100 0.105 0.000 0.846 66 R CB 2.045 32.386 30.300 0.067 0.000 1.147 66 R HN 0.731 nan 8.270 nan 0.000 0.447 67 V N 4.989 125.031 119.914 0.214 0.000 2.334 67 V HA 0.179 4.298 4.120 -0.001 0.000 0.281 67 V C 0.046 176.280 176.094 0.233 0.000 1.016 67 V CA -0.798 61.667 62.300 0.276 0.000 0.832 67 V CB 1.124 33.200 31.823 0.421 0.000 0.999 67 V HN 0.992 nan 8.190 nan 0.000 0.439 68 N N 4.330 123.157 118.700 0.212 0.000 2.705 68 N HA -0.234 4.505 4.740 -0.001 0.000 0.255 68 N C 1.205 176.775 175.510 0.100 0.000 1.008 68 N CA 0.618 53.757 53.050 0.147 0.000 0.742 68 N CB -0.750 37.827 38.487 0.150 0.000 0.906 68 N HN 1.347 nan 8.380 nan 0.000 0.541 69 G N -0.868 107.983 108.800 0.086 0.000 2.245 69 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.264 69 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.264 69 G C 0.159 175.088 174.900 0.048 0.000 0.985 69 G CA 0.917 46.051 45.100 0.057 0.000 0.625 69 G HN 0.470 nan 8.290 nan 0.000 0.536 70 K N 1.214 121.653 120.400 0.064 0.000 2.227 70 K HA 0.444 4.763 4.320 -0.001 0.000 0.280 70 K C 0.181 176.795 176.600 0.022 0.000 1.041 70 K CA -0.398 55.915 56.287 0.042 0.000 0.905 70 K CB 1.176 33.704 32.500 0.048 0.000 1.068 70 K HN 0.341 nan 8.250 nan 0.000 0.470 71 E N 2.841 123.029 120.200 -0.020 0.000 2.290 71 E HA 0.101 4.450 4.350 -0.001 0.000 0.277 71 E C -1.097 175.416 176.600 -0.145 0.000 1.035 71 E CA -0.417 55.935 56.400 -0.080 0.000 0.873 71 E CB 0.784 30.442 29.700 -0.070 0.000 1.029 71 E HN 0.181 nan 8.360 nan 0.000 0.419 72 V N 6.248 125.970 119.914 -0.320 0.000 2.409 72 V HA 0.223 4.343 4.120 -0.001 0.000 0.291 72 V C 0.043 175.806 176.094 -0.552 0.000 1.020 72 V CA -0.893 61.127 62.300 -0.467 0.000 0.848 72 V CB 1.517 32.837 31.823 -0.837 0.000 0.990 72 V HN 0.590 nan 8.190 nan 0.000 0.430 73 K N 3.179 123.377 120.400 -0.337 0.000 2.249 73 K HA 0.480 4.800 4.320 -0.001 0.000 0.280 73 K C 0.258 176.553 176.600 -0.508 0.000 1.033 73 K CA 0.035 56.097 56.287 -0.376 0.000 0.946 73 K CB 1.700 34.096 32.500 -0.173 0.000 1.005 73 K HN 0.852 nan 8.250 nan 0.000 0.469 74 S N 2.174 117.460 115.700 -0.690 0.000 2.566 74 S HA 0.790 5.259 4.470 -0.001 0.000 0.298 74 S C -0.644 173.431 174.600 -0.875 0.000 1.083 74 S CA -0.781 57.083 58.200 -0.560 0.000 0.978 74 S CB 0.960 64.009 63.200 -0.253 0.000 1.073 74 S HN 0.388 nan 8.310 nan 0.000 0.491 75 F N -0.033 119.930 119.950 0.021 0.000 2.629 75 F HA 0.682 5.208 4.527 -0.001 0.000 0.316 75 F C 0.709 176.521 175.800 0.020 0.000 1.081 75 F CA -0.931 57.074 58.000 0.008 0.000 0.954 75 F CB 2.500 41.490 39.000 -0.017 0.000 1.337 75 F HN 0.598 nan 8.300 nan 0.000 0.474 76 S N 0.935 116.761 115.700 0.210 0.000 2.474 76 S HA 0.228 4.697 4.470 -0.001 0.000 0.224 76 S C -1.142 173.509 174.600 0.084 0.000 1.209 76 S CA -0.184 58.087 58.200 0.118 0.000 1.212 76 S CB -0.355 62.890 63.200 0.075 0.000 1.137 76 S HN 0.524 nan 8.310 nan 0.000 0.446 77 E N 2.535 122.782 120.200 0.078 0.000 2.207 77 E HA 0.435 4.784 4.350 -0.001 0.000 0.250 77 E C -1.858 174.750 176.600 0.014 0.000 0.890 77 E CA -2.178 54.227 56.400 0.008 0.000 0.749 77 E CB 1.260 30.916 29.700 -0.074 0.000 1.193 77 E HN 0.133 nan 8.360 nan 0.000 0.423 78 P HA -0.050 nan 4.420 nan 0.000 0.223 78 P C -0.178 177.163 177.300 0.069 0.000 1.151 78 P CA 0.543 63.660 63.100 0.028 0.000 0.787 78 P CB 0.307 31.993 31.700 -0.024 0.000 0.788 79 D N -0.069 120.342 120.400 0.020 0.000 2.428 79 D HA 0.345 4.985 4.640 -0.001 0.000 0.221 79 D C 1.286 177.544 176.300 -0.070 0.000 1.123 79 D CA -0.470 53.549 54.000 0.032 0.000 0.869 79 D CB 0.874 41.666 40.800 -0.014 0.000 1.032 79 D HN -0.113 nan 8.370 nan 0.000 0.506 80 A N 3.088 125.846 122.820 -0.103 0.000 1.986 80 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 80 A C 2.114 179.443 177.584 -0.425 0.000 1.171 80 A CA 2.041 53.819 52.037 -0.433 0.000 0.640 80 A CB -0.705 17.655 19.000 -1.067 0.000 0.811 80 A HN 0.636 nan 8.150 nan 0.000 0.451 81 S N -0.733 114.812 115.700 -0.258 0.000 2.500 81 S HA -0.082 4.387 4.470 -0.001 0.000 0.239 81 S C 1.376 175.840 174.600 -0.228 0.000 0.989 81 S CA 1.436 59.515 58.200 -0.200 0.000 0.951 81 S CB -0.258 62.884 63.200 -0.095 0.000 0.759 81 S HN 0.620 nan 8.310 nan 0.000 0.523 82 K N 0.286 120.527 120.400 -0.265 0.000 2.372 82 K HA 0.358 4.678 4.320 -0.001 0.000 0.200 82 K C -0.314 176.030 176.600 -0.427 0.000 1.022 82 K CA -0.220 55.905 56.287 -0.270 0.000 1.125 82 K CB 0.137 32.524 32.500 -0.188 0.000 0.855 82 K HN 0.391 nan 8.250 nan 0.000 0.524 83 L N 2.679 123.503 121.223 -0.666 0.000 2.417 83 L HA 0.133 4.472 4.340 -0.001 0.000 0.268 83 L C -1.790 174.489 176.870 -0.984 0.000 1.158 83 L CA -1.694 52.472 54.840 -1.124 0.000 0.819 83 L CB 0.338 41.250 42.059 -1.912 0.000 1.112 83 L HN -0.098 nan 8.230 nan 0.000 0.458 84 P HA 0.006 nan 4.420 nan 0.000 0.220 84 P C 0.377 177.655 177.300 -0.037 0.000 1.778 84 P CA 0.071 62.925 63.100 -0.411 0.000 0.912 84 P CB -0.283 31.192 31.700 -0.376 0.000 1.861 85 W N 0.472 121.695 121.300 -0.128 0.000 2.388 85 W HA -0.042 4.616 4.660 -0.002 0.000 0.294 85 W C 2.328 178.823 176.519 -0.040 0.000 1.212 85 W CA -0.047 57.260 57.345 -0.064 0.000 1.271 85 W CB -0.304 29.140 29.460 -0.026 0.000 1.126 85 W HN 0.114 nan 8.180 nan 0.000 0.535 86 K N 0.801 121.309 120.400 0.181 0.000 2.009 86 K HA -0.215 4.104 4.320 -0.001 0.000 0.210 86 K C 1.445 178.092 176.600 0.079 0.000 1.049 86 K CA 2.037 58.384 56.287 0.099 0.000 0.929 86 K CB -0.347 32.184 32.500 0.051 0.000 0.714 86 K HN -0.041 nan 8.250 nan 0.000 0.440 87 D N 0.627 121.067 120.400 0.065 0.000 2.182 87 D HA -0.141 4.498 4.640 -0.001 0.000 0.201 87 D C 1.708 178.057 176.300 0.082 0.000 0.986 87 D CA 0.962 54.997 54.000 0.058 0.000 0.847 87 D CB 0.034 40.858 40.800 0.039 0.000 0.942 87 D HN 0.251 nan 8.370 nan 0.000 0.467 88 L N -0.535 120.764 121.223 0.127 0.000 2.558 88 L HA 0.074 4.413 4.340 -0.001 0.000 0.225 88 L C -0.051 176.863 176.870 0.072 0.000 1.128 88 L CA 0.041 54.958 54.840 0.129 0.000 0.868 88 L CB -0.239 41.952 42.059 0.220 0.000 1.006 88 L HN -0.035 nan 8.230 nan 0.000 0.454 89 N N -0.203 118.534 118.700 0.062 0.000 2.776 89 N HA -0.158 4.581 4.740 -0.001 0.000 0.249 89 N C -0.355 175.146 175.510 -0.015 0.000 1.111 89 N CA 0.140 53.205 53.050 0.024 0.000 0.711 89 N CB -0.897 37.596 38.487 0.010 0.000 1.065 89 N HN 0.036 nan 8.380 nan 0.000 0.556 90 I N 0.888 121.439 120.570 -0.033 0.000 2.742 90 I HA -0.094 4.075 4.170 -0.001 0.000 0.287 90 I C 1.490 177.530 176.117 -0.127 0.000 1.186 90 I CA 0.600 61.804 61.300 -0.159 0.000 1.417 90 I CB 0.229 37.992 38.000 -0.395 0.000 1.377 90 I HN 0.218 nan 8.210 nan 0.000 0.556 91 D N 5.429 125.753 120.400 -0.127 0.000 2.162 91 D HA 0.039 4.678 4.640 -0.001 0.000 0.205 91 D C 0.331 176.560 176.300 -0.119 0.000 0.964 91 D CA 1.279 55.220 54.000 -0.098 0.000 0.847 91 D CB 0.630 41.383 40.800 -0.078 0.000 0.988 91 D HN 0.294 nan 8.370 nan 0.000 0.480 92 V N 1.128 120.941 119.914 -0.167 0.000 2.808 92 V HA 0.258 4.377 4.120 -0.001 0.000 0.308 92 V C -0.200 175.727 176.094 -0.278 0.000 1.099 92 V CA -0.928 61.267 62.300 -0.175 0.000 0.920 92 V CB 2.829 34.584 31.823 -0.115 0.000 1.014 92 V HN -0.274 nan 8.190 nan 0.000 0.425 93 V N 5.137 124.857 119.914 -0.324 0.000 2.406 93 V HA 0.347 4.466 4.120 -0.001 0.000 0.272 93 V C 0.145 176.090 176.094 -0.249 0.000 1.043 93 V CA -0.395 61.648 62.300 -0.428 0.000 0.915 93 V CB 1.521 32.922 31.823 -0.704 0.000 0.988 93 V HN 0.653 nan 8.190 nan 0.000 0.466 94 L N 4.466 125.591 121.223 -0.162 0.000 2.363 94 L HA 0.282 4.621 4.340 -0.001 0.000 0.286 94 L C 0.529 177.387 176.870 -0.019 0.000 1.106 94 L CA -0.256 54.555 54.840 -0.048 0.000 0.859 94 L CB 0.664 42.734 42.059 0.018 0.000 1.223 94 L HN 0.650 nan 8.230 nan 0.000 0.446 95 E N 2.965 123.163 120.200 -0.004 0.000 1.932 95 E HA 0.084 4.434 4.350 -0.001 0.000 0.275 95 E C -0.391 176.313 176.600 0.174 0.000 1.159 95 E CA -0.165 56.283 56.400 0.079 0.000 0.905 95 E CB 0.238 30.006 29.700 0.113 0.000 1.059 95 E HN 0.512 nan 8.360 nan 0.000 0.400 96 C N 3.274 122.696 119.300 0.205 0.000 2.849 96 C HA 0.163 4.623 4.460 -0.001 0.000 0.271 96 C C 1.612 176.749 174.990 0.244 0.000 1.519 96 C CA 0.225 59.370 59.018 0.213 0.000 1.783 96 C CB -1.181 26.678 27.740 0.199 0.000 2.869 96 C HN 0.800 nan 8.230 nan 0.000 0.527 97 T N -2.897 111.848 114.554 0.318 0.000 3.051 97 T HA 0.288 4.637 4.350 -0.001 0.000 0.255 97 T C 1.800 176.713 174.700 0.355 0.000 1.085 97 T CA 1.311 63.647 62.100 0.393 0.000 1.109 97 T CB -0.036 69.161 68.868 0.548 0.000 0.921 97 T HN 0.952 nan 8.240 nan 0.000 0.488 98 G N 0.736 109.667 108.800 0.218 0.000 2.179 98 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.260 98 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.260 98 G C 0.344 175.118 174.900 -0.210 0.000 0.977 98 G CA 0.262 45.353 45.100 -0.016 0.000 0.641 98 G HN 0.563 nan 8.290 nan 0.000 0.533 99 F N -0.919 119.106 119.950 0.126 0.000 2.688 99 F HA 0.487 5.016 4.527 0.002 0.000 0.310 99 F C 0.941 176.599 175.800 -0.236 0.000 1.098 99 F CA -0.322 57.650 58.000 -0.046 0.000 1.228 99 F CB 0.660 39.597 39.000 -0.105 0.000 1.042 99 F HN 0.180 nan 8.300 nan 0.000 0.557 100 Y N -0.483 119.950 120.300 0.221 0.000 2.666 100 Y HA 0.131 4.682 4.550 0.003 0.000 0.264 100 Y C 1.074 177.057 175.900 0.138 0.000 1.054 100 Y CA -0.758 57.452 58.100 0.184 0.000 1.121 100 Y CB 0.101 38.701 38.460 0.233 0.000 1.190 100 Y HN -0.092 nan 8.280 nan 0.000 0.587 101 T N -2.323 112.333 114.554 0.170 0.000 3.843 101 T HA 0.314 4.663 4.350 -0.001 0.000 0.227 101 T C -0.491 174.269 174.700 0.099 0.000 1.043 101 T CA -0.091 62.084 62.100 0.123 0.000 1.012 101 T CB -0.425 68.478 68.868 0.059 0.000 1.279 101 T HN 0.361 nan 8.240 nan 0.000 0.730 102 D N -0.429 120.049 120.400 0.130 0.000 2.787 102 D HA 0.201 4.840 4.640 -0.001 0.000 0.215 102 D C 0.729 177.103 176.300 0.124 0.000 1.246 102 D CA -0.804 53.258 54.000 0.103 0.000 0.798 102 D CB 1.531 42.378 40.800 0.078 0.000 1.649 102 D HN 0.023 nan 8.370 nan 0.000 0.507 103 K N 1.989 122.449 120.400 0.101 0.000 2.020 103 K HA -0.225 4.094 4.320 -0.001 0.000 0.212 103 K C 0.682 177.347 176.600 0.109 0.000 1.050 103 K CA 2.045 58.393 56.287 0.102 0.000 0.929 103 K CB -0.049 32.498 32.500 0.078 0.000 0.714 103 K HN 0.489 nan 8.250 nan 0.000 0.443 104 D N 0.550 121.005 120.400 0.092 0.000 2.092 104 D HA -0.162 4.477 4.640 -0.001 0.000 0.193 104 D C 1.900 178.272 176.300 0.119 0.000 0.994 104 D CA 1.373 55.426 54.000 0.088 0.000 0.828 104 D CB -0.134 40.706 40.800 0.066 0.000 0.963 104 D HN 0.275 nan 8.370 nan 0.000 0.450 105 K N 0.439 120.925 120.400 0.143 0.000 2.032 105 K HA -0.084 4.235 4.320 -0.001 0.000 0.209 105 K C 2.127 178.938 176.600 0.352 0.000 1.048 105 K CA 1.253 57.673 56.287 0.222 0.000 0.927 105 K CB -0.192 32.416 32.500 0.180 0.000 0.712 105 K HN 0.045 nan 8.250 nan 0.000 0.441 106 A N 1.063 124.077 122.820 0.323 0.000 2.076 106 A HA -0.251 4.069 4.320 -0.001 0.000 0.220 106 A C 2.008 179.722 177.584 0.218 0.000 1.160 106 A CA 1.584 53.806 52.037 0.308 0.000 0.653 106 A CB -0.473 18.687 19.000 0.266 0.000 0.801 106 A HN 0.298 nan 8.150 nan 0.000 0.455 107 Q N -0.112 119.785 119.800 0.162 0.000 2.297 107 Q HA -0.082 4.258 4.340 -0.001 0.000 0.208 107 Q C 1.911 177.963 176.000 0.086 0.000 0.981 107 Q CA 1.585 57.459 55.803 0.118 0.000 0.876 107 Q CB -0.629 28.165 28.738 0.093 0.000 0.921 107 Q HN 0.625 nan 8.270 nan 0.000 0.446 108 A N -0.217 122.632 122.820 0.048 0.000 1.948 108 A HA -0.257 4.063 4.320 -0.001 0.000 0.220 108 A C 1.714 179.241 177.584 -0.096 0.000 1.177 108 A CA 1.806 53.809 52.037 -0.055 0.000 0.636 108 A CB -0.878 18.059 19.000 -0.104 0.000 0.815 108 A HN 0.567 nan 8.150 nan 0.000 0.449 109 H N -0.634 118.479 119.070 0.072 0.000 2.428 109 H HA -0.029 4.526 4.556 -0.002 0.000 0.296 109 H C 2.098 177.554 175.328 0.212 0.000 1.062 109 H CA 1.431 57.609 56.048 0.216 0.000 1.350 109 H CB -0.133 29.757 29.762 0.212 0.000 1.403 109 H HN 0.398 nan 8.280 nan 0.000 0.533 110 I N 0.995 121.702 120.570 0.228 0.000 2.202 110 I HA -0.167 4.002 4.170 -0.001 0.000 0.242 110 I C 2.069 178.253 176.117 0.111 0.000 1.091 110 I CA 0.975 62.365 61.300 0.150 0.000 1.368 110 I CB -0.961 37.103 38.000 0.106 0.000 1.058 110 I HN 0.196 nan 8.210 nan 0.000 0.410 111 E N 1.189 121.435 120.200 0.077 0.000 2.153 111 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 111 E C 2.223 178.836 176.600 0.022 0.000 0.988 111 E CA 1.355 57.777 56.400 0.037 0.000 0.811 111 E CB -0.149 29.558 29.700 0.012 0.000 0.746 111 E HN 0.485 nan 8.360 nan 0.000 0.466 112 A N -0.258 122.576 122.820 0.023 0.000 2.168 112 A HA 0.151 4.471 4.320 -0.001 0.000 0.215 112 A C 1.810 179.443 177.584 0.082 0.000 1.152 112 A CA 1.201 53.215 52.037 -0.038 0.000 0.716 112 A CB -0.137 18.727 19.000 -0.227 0.000 0.794 112 A HN 0.381 nan 8.150 nan 0.000 0.465 113 G N -2.735 106.168 108.800 0.171 0.000 2.260 113 G HA2 0.215 4.175 3.960 -0.001 0.000 0.179 113 G HA3 0.215 4.175 3.960 -0.001 0.000 0.179 113 G C 0.382 175.397 174.900 0.190 0.000 1.002 113 G CA 0.013 45.215 45.100 0.169 0.000 0.677 113 G HN 1.422 nan 8.290 nan 0.000 0.486 114 A N 0.568 123.542 122.820 0.257 0.000 2.477 114 A HA 0.619 4.938 4.320 -0.001 0.000 0.246 114 A C 1.319 178.931 177.584 0.047 0.000 1.078 114 A CA 1.166 53.248 52.037 0.075 0.000 0.770 114 A CB 0.316 19.311 19.000 -0.008 0.000 1.011 114 A HN 0.375 nan 8.150 nan 0.000 0.494 115 K N 0.709 121.106 120.400 -0.004 0.000 2.103 115 K HA -0.033 4.287 4.320 -0.001 0.000 0.204 115 K C 0.169 176.770 176.600 0.002 0.000 1.052 115 K CA 1.242 57.530 56.287 0.001 0.000 0.945 115 K CB -0.028 32.463 32.500 -0.014 0.000 0.722 115 K HN 0.685 nan 8.250 nan 0.000 0.443 116 K N -0.020 120.367 120.400 -0.022 0.000 2.536 116 K HA 0.424 4.744 4.320 -0.001 0.000 0.269 116 K C -1.558 175.018 176.600 -0.039 0.000 0.965 116 K CA -0.747 55.532 56.287 -0.014 0.000 0.860 116 K CB 3.068 35.556 32.500 -0.019 0.000 1.423 116 K HN -0.288 nan 8.250 nan 0.000 0.438 117 V N 2.178 122.087 119.914 -0.008 0.000 2.577 117 V HA 0.393 4.512 4.120 -0.001 0.000 0.303 117 V C -1.396 174.701 176.094 0.005 0.000 1.042 117 V CA -0.885 61.398 62.300 -0.028 0.000 0.872 117 V CB 1.690 33.537 31.823 0.040 0.000 0.998 117 V HN 0.532 nan 8.190 nan 0.000 0.423 118 L N 6.528 127.744 121.223 -0.012 0.000 2.305 118 L HA 0.672 5.012 4.340 -0.001 0.000 0.284 118 L C -0.590 176.317 176.870 0.061 0.000 1.013 118 L CA 0.053 54.913 54.840 0.032 0.000 0.819 118 L CB 1.254 43.326 42.059 0.022 0.000 1.227 118 L HN 0.553 nan 8.230 nan 0.000 0.417 119 I N 3.792 124.424 120.570 0.105 0.000 2.331 119 I HA 0.246 4.415 4.170 -0.001 0.000 0.292 119 I C 0.867 177.097 176.117 0.188 0.000 0.998 119 I CA -0.345 61.041 61.300 0.143 0.000 1.267 119 I CB 1.746 39.838 38.000 0.152 0.000 1.386 119 I HN 0.786 nan 8.210 nan 0.000 0.476 120 S N 4.765 120.595 115.700 0.216 0.000 2.967 120 S HA 0.561 5.030 4.470 -0.001 0.000 0.254 120 S C 0.160 174.894 174.600 0.222 0.000 1.089 120 S CA -0.239 58.160 58.200 0.331 0.000 1.183 120 S CB -0.446 62.937 63.200 0.304 0.000 0.848 120 S HN 0.758 nan 8.310 nan 0.000 0.477 121 A N 0.636 123.564 122.820 0.180 0.000 2.566 121 A HA 0.750 5.070 4.320 -0.001 0.000 0.290 121 A C -3.308 174.334 177.584 0.095 0.000 1.071 121 A CA -1.638 50.438 52.037 0.064 0.000 0.658 121 A CB 0.119 19.133 19.000 0.024 0.000 1.285 121 A HN 0.268 nan 8.150 nan 0.000 0.427 122 P HA 0.432 nan 4.420 nan 0.000 0.268 122 P C -0.503 176.832 177.300 0.059 0.000 1.208 122 P CA 0.456 63.592 63.100 0.060 0.000 0.777 122 P CB 0.839 32.559 31.700 0.034 0.000 0.875 123 A N 1.123 123.982 122.820 0.064 0.000 2.455 123 A HA 0.633 4.952 4.320 -0.001 0.000 0.300 123 A C -0.044 177.573 177.584 0.056 0.000 1.040 123 A CA -0.457 51.620 52.037 0.067 0.000 0.697 123 A CB 0.736 19.791 19.000 0.090 0.000 1.265 123 A HN 0.541 nan 8.150 nan 0.000 0.407 124 T N -0.182 114.401 114.554 0.049 0.000 2.813 124 T HA 0.683 5.033 4.350 -0.001 0.000 0.297 124 T C 0.757 175.486 174.700 0.050 0.000 1.036 124 T CA 0.476 62.601 62.100 0.042 0.000 1.044 124 T CB 1.021 69.909 68.868 0.033 0.000 0.993 124 T HN 2.681 nan 8.240 nan 0.000 0.535 125 G N 0.698 109.524 108.800 0.043 0.000 2.603 125 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.686 125 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.686 125 G C -0.788 174.138 174.900 0.044 0.000 1.286 125 G CA -0.349 44.778 45.100 0.045 0.000 0.871 125 G HN 1.025 nan 8.290 nan 0.000 0.568 126 D N 0.432 120.857 120.400 0.042 0.000 2.545 126 D HA 0.464 5.104 4.640 -0.001 0.000 0.227 126 D C 0.432 176.759 176.300 0.044 0.000 1.150 126 D CA 0.179 54.202 54.000 0.038 0.000 1.046 126 D CB -0.641 40.179 40.800 0.034 0.000 1.098 126 D HN 0.906 nan 8.370 nan 0.000 0.502 127 L N -0.557 120.694 121.223 0.047 0.000 2.409 127 L HA 0.647 4.987 4.340 -0.001 0.000 0.255 127 L C -0.462 176.439 176.870 0.051 0.000 1.027 127 L CA -1.222 53.650 54.840 0.053 0.000 0.834 127 L CB 0.914 43.011 42.059 0.065 0.000 1.426 127 L HN -0.236 nan 8.230 nan 0.000 0.411 128 K N -0.167 120.266 120.400 0.056 0.000 2.144 128 K HA 0.675 4.995 4.320 -0.001 0.000 0.270 128 K C -0.711 175.928 176.600 0.065 0.000 1.005 128 K CA -0.453 55.867 56.287 0.055 0.000 0.932 128 K CB 1.124 33.658 32.500 0.057 0.000 1.021 128 K HN 0.708 nan 8.250 nan 0.000 0.462 129 T N 3.345 117.935 114.554 0.060 0.000 2.772 129 T HA 0.390 4.739 4.350 -0.001 0.000 0.288 129 T C -0.402 174.339 174.700 0.069 0.000 0.994 129 T CA -0.639 61.503 62.100 0.070 0.000 0.951 129 T CB 0.362 69.266 68.868 0.061 0.000 0.933 129 T HN 0.244 nan 8.240 nan 0.000 0.447 130 I N 3.965 124.589 120.570 0.089 0.000 2.389 130 I HA 0.373 4.543 4.170 -0.001 0.000 0.288 130 I C -0.207 175.969 176.117 0.099 0.000 0.999 130 I CA -1.048 60.307 61.300 0.092 0.000 1.129 130 I CB 1.641 39.715 38.000 0.124 0.000 1.288 130 I HN 0.309 nan 8.210 nan 0.000 0.444 131 V N 7.057 127.017 119.914 0.077 0.000 2.350 131 V HA 0.268 4.388 4.120 -0.001 0.000 0.276 131 V C 0.075 176.230 176.094 0.101 0.000 1.028 131 V CA -0.741 61.607 62.300 0.080 0.000 0.860 131 V CB 1.246 33.092 31.823 0.038 0.000 0.990 131 V HN 0.492 nan 8.190 nan 0.000 0.453 132 F N 5.862 125.802 119.950 -0.017 0.000 2.602 132 F HA 0.122 4.648 4.527 -0.002 0.000 0.367 132 F C 1.471 177.281 175.800 0.017 0.000 1.126 132 F CA 0.879 58.844 58.000 -0.059 0.000 1.321 132 F CB 0.225 39.110 39.000 -0.192 0.000 1.094 132 F HN 0.732 nan 8.300 nan 0.000 0.594 133 N N 2.190 120.633 118.700 -0.428 0.000 2.828 133 N HA -0.220 4.520 4.740 -0.001 0.000 0.248 133 N C 0.581 176.038 175.510 -0.089 0.000 1.044 133 N CA 1.553 54.501 53.050 -0.171 0.000 0.851 133 N CB -1.122 37.355 38.487 -0.017 0.000 1.136 133 N HN 0.755 nan 8.380 nan 0.000 0.572 134 T N -1.112 113.391 114.554 -0.085 0.000 3.125 134 T HA 0.096 4.445 4.350 -0.001 0.000 0.252 134 T C 1.096 175.714 174.700 -0.137 0.000 0.981 134 T CA 0.771 62.806 62.100 -0.108 0.000 1.069 134 T CB 0.253 69.067 68.868 -0.091 0.000 1.091 134 T HN 0.432 nan 8.240 nan 0.000 0.460 135 N N 1.177 119.802 118.700 -0.126 0.000 2.217 135 N HA -0.018 4.721 4.740 -0.001 0.000 0.239 135 N C 0.969 176.374 175.510 -0.175 0.000 1.330 135 N CA -0.159 52.801 53.050 -0.151 0.000 0.838 135 N CB -0.722 37.721 38.487 -0.073 0.000 1.287 135 N HN 0.534 nan 8.380 nan 0.000 0.498 136 H N 0.041 118.950 119.070 -0.267 0.000 2.489 136 H HA 0.028 4.583 4.556 -0.001 0.000 0.293 136 H C 0.507 175.717 175.328 -0.196 0.000 1.066 136 H CA 0.790 56.675 56.048 -0.272 0.000 1.305 136 H CB -0.005 29.420 29.762 -0.560 0.000 1.386 136 H HN 0.310 nan 8.280 nan 0.000 0.551 137 Q N 0.407 119.825 119.800 -0.637 0.000 2.515 137 Q HA -0.066 4.274 4.340 -0.001 0.000 0.212 137 Q C 1.321 177.278 176.000 -0.072 0.000 0.970 137 Q CA 0.530 56.154 55.803 -0.298 0.000 0.941 137 Q CB 0.219 28.734 28.738 -0.372 0.000 0.998 137 Q HN 0.441 nan 8.270 nan 0.000 0.518 138 E N 0.191 120.355 120.200 -0.060 0.000 2.358 138 E HA 0.004 4.353 4.350 -0.001 0.000 0.195 138 E C -0.252 176.379 176.600 0.052 0.000 1.010 138 E CA 0.183 56.580 56.400 -0.006 0.000 0.856 138 E CB 0.280 29.972 29.700 -0.012 0.000 0.795 138 E HN 0.238 nan 8.360 nan 0.000 0.504 139 L N 1.047 122.341 121.223 0.119 0.000 2.397 139 L HA 0.140 4.480 4.340 -0.001 0.000 0.271 139 L C 0.538 177.485 176.870 0.128 0.000 1.148 139 L CA -0.068 54.865 54.840 0.155 0.000 0.825 139 L CB 0.846 43.063 42.059 0.263 0.000 1.117 139 L HN 0.079 nan 8.230 nan 0.000 0.456 140 D N -0.415 120.025 120.400 0.067 0.000 2.500 140 D HA 0.178 4.817 4.640 -0.001 0.000 0.217 140 D C 1.099 177.397 176.300 -0.003 0.000 1.159 140 D CA 0.406 54.424 54.000 0.030 0.000 0.828 140 D CB 0.964 41.777 40.800 0.023 0.000 1.039 140 D HN 0.671 nan 8.370 nan 0.000 0.512 141 G N 0.414 109.214 108.800 -0.001 0.000 2.213 141 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.236 141 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.236 141 G C 1.176 176.072 174.900 -0.006 0.000 0.991 141 G CA 0.583 45.669 45.100 -0.023 0.000 0.629 141 G HN 0.774 nan 8.290 nan 0.000 0.517 142 S N -0.138 115.566 115.700 0.006 0.000 2.575 142 S HA 0.397 4.866 4.470 -0.001 0.000 0.215 142 S C 0.530 175.141 174.600 0.019 0.000 0.966 142 S CA 0.763 58.969 58.200 0.010 0.000 0.911 142 S CB 0.422 63.629 63.200 0.011 0.000 0.780 142 S HN 0.474 nan 8.310 nan 0.000 0.514 143 E N 2.166 122.382 120.200 0.027 0.000 2.354 143 E HA 0.302 4.651 4.350 -0.001 0.000 0.269 143 E C 1.187 177.807 176.600 0.033 0.000 1.036 143 E CA 0.435 56.856 56.400 0.036 0.000 0.876 143 E CB 1.102 30.831 29.700 0.048 0.000 1.009 143 E HN 0.449 nan 8.360 nan 0.000 0.416 144 T N -1.713 112.864 114.554 0.038 0.000 3.023 144 T HA 0.190 4.540 4.350 -0.001 0.000 0.249 144 T C 0.499 175.229 174.700 0.050 0.000 1.050 144 T CA -0.179 61.944 62.100 0.040 0.000 1.088 144 T CB 0.334 69.228 68.868 0.043 0.000 0.946 144 T HN 0.146 nan 8.240 nan 0.000 0.480 145 V N 1.869 121.819 119.914 0.059 0.000 2.588 145 V HA 0.727 4.847 4.120 -0.001 0.000 0.304 145 V C -0.855 175.282 176.094 0.071 0.000 1.042 145 V CA -0.884 61.459 62.300 0.071 0.000 0.877 145 V CB 2.015 33.891 31.823 0.088 0.000 0.996 145 V HN 0.243 nan 8.190 nan 0.000 0.425 146 V N 2.457 122.416 119.914 0.075 0.000 2.925 146 V HA 0.669 4.789 4.120 -0.001 0.000 0.311 146 V C -0.215 175.935 176.094 0.094 0.000 1.104 146 V CA -0.574 61.775 62.300 0.082 0.000 0.954 146 V CB 2.406 34.279 31.823 0.083 0.000 1.022 146 V HN 0.878 nan 8.190 nan 0.000 0.427 147 S N 1.553 117.313 115.700 0.100 0.000 2.451 147 S HA 0.574 5.043 4.470 -0.001 0.000 0.301 147 S C 0.940 175.619 174.600 0.132 0.000 1.116 147 S CA 0.178 58.450 58.200 0.120 0.000 1.093 147 S CB 1.489 64.755 63.200 0.111 0.000 1.017 147 S HN 1.177 nan 8.310 nan 0.000 0.482 148 G N 2.539 111.440 108.800 0.169 0.000 3.124 148 G HA2 0.492 4.451 3.960 -0.001 0.000 0.212 148 G HA3 0.492 4.451 3.960 -0.001 0.000 0.212 148 G C 0.812 175.871 174.900 0.266 0.000 1.181 148 G CA 0.367 45.566 45.100 0.165 0.000 0.803 148 G HN 1.682 nan 8.290 nan 0.000 0.529 149 A N -0.647 122.316 122.820 0.239 0.000 6.365 149 A HA 0.102 4.422 4.320 -0.001 0.000 0.240 149 A C 0.827 178.577 177.584 0.276 0.000 2.238 149 A CA 0.673 52.839 52.037 0.215 0.000 0.699 149 A CB -1.611 17.495 19.000 0.176 0.000 0.959 149 A HN 1.964 nan 8.150 nan 0.000 0.362 150 S N -1.535 114.257 115.700 0.154 0.000 2.747 150 S HA 0.538 5.007 4.470 -0.001 0.000 0.300 150 S C 1.519 176.158 174.600 0.066 0.000 1.121 150 S CA 0.267 58.449 58.200 -0.031 0.000 0.995 150 S CB 0.903 64.087 63.200 -0.027 0.000 1.113 150 S HN 2.397 nan 8.310 nan 0.000 0.547 151 C N -0.115 119.136 119.300 -0.082 0.000 2.429 151 C HA -0.012 4.447 4.460 -0.001 0.000 0.277 151 C C 2.553 177.572 174.990 0.049 0.000 1.262 151 C CA 1.274 60.426 59.018 0.224 0.000 1.733 151 C CB -2.312 25.619 27.740 0.319 0.000 2.010 151 C HN 0.901 nan 8.230 nan 0.000 0.483 152 T N 1.452 116.028 114.554 0.037 0.000 2.777 152 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 152 T C 1.877 176.472 174.700 -0.175 0.000 1.040 152 T CA 2.348 64.344 62.100 -0.174 0.000 1.141 152 T CB -0.723 68.194 68.868 0.081 0.000 0.868 152 T HN 0.708 nan 8.240 nan 0.000 0.444 153 T N 2.566 117.097 114.554 -0.040 0.000 2.759 153 T HA -0.113 4.236 4.350 -0.001 0.000 0.269 153 T C 1.953 176.635 174.700 -0.031 0.000 1.042 153 T CA 0.936 63.025 62.100 -0.018 0.000 1.140 153 T CB -0.327 68.562 68.868 0.036 0.000 0.864 153 T HN 0.393 nan 8.240 nan 0.000 0.455 154 N N 1.090 119.797 118.700 0.012 0.000 2.244 154 N HA -0.076 4.663 4.740 -0.001 0.000 0.183 154 N C 2.260 177.732 175.510 -0.064 0.000 1.016 154 N CA 1.462 54.528 53.050 0.026 0.000 0.866 154 N CB -0.176 38.397 38.487 0.144 0.000 0.980 154 N HN 0.534 nan 8.380 nan 0.000 0.430 155 S N 0.681 116.233 115.700 -0.247 0.000 2.406 155 S HA -0.058 4.412 4.470 -0.001 0.000 0.228 155 S C 1.940 176.445 174.600 -0.158 0.000 1.020 155 S CA 0.394 58.422 58.200 -0.286 0.000 0.965 155 S CB -0.208 62.460 63.200 -0.887 0.000 0.798 155 S HN 0.214 nan 8.310 nan 0.000 0.488 156 L N 1.498 122.623 121.223 -0.164 0.000 2.202 156 L HA 0.471 4.810 4.340 -0.001 0.000 0.205 156 L C 2.569 179.374 176.870 -0.109 0.000 1.083 156 L CA 1.283 56.062 54.840 -0.102 0.000 0.790 156 L CB -1.087 40.922 42.059 -0.082 0.000 0.942 156 L HN 0.286 nan 8.230 nan 0.000 0.452 157 A N 0.896 123.644 122.820 -0.120 0.000 1.865 157 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 157 A C -0.067 177.389 177.584 -0.214 0.000 1.191 157 A CA 2.105 54.067 52.037 -0.126 0.000 0.623 157 A CB -2.168 16.777 19.000 -0.091 0.000 0.826 157 A HN 0.485 nan 8.150 nan 0.000 0.444 158 P HA -0.025 nan 4.420 nan 0.000 0.221 158 P C 1.495 178.401 177.300 -0.657 0.000 1.150 158 P CA 0.886 63.603 63.100 -0.638 0.000 0.800 158 P CB -0.110 30.869 31.700 -1.200 0.000 0.787 159 V N 0.551 120.199 119.914 -0.444 0.000 2.283 159 V HA -0.175 3.945 4.120 -0.001 0.000 0.243 159 V C 2.597 178.668 176.094 -0.039 0.000 1.039 159 V CA 2.207 64.453 62.300 -0.090 0.000 1.016 159 V CB -1.700 30.199 31.823 0.128 0.000 0.650 159 V HN 0.087 nan 8.190 nan 0.000 0.449 160 A N -0.058 122.728 122.820 -0.056 0.000 1.902 160 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 160 A C 2.316 179.885 177.584 -0.026 0.000 1.181 160 A CA 2.253 54.276 52.037 -0.023 0.000 0.623 160 A CB -0.498 18.484 19.000 -0.029 0.000 0.818 160 A HN 0.541 nan 8.150 nan 0.000 0.443 161 K N -0.342 120.015 120.400 -0.071 0.000 2.026 161 K HA -0.103 4.216 4.320 -0.001 0.000 0.208 161 K C 1.794 178.374 176.600 -0.032 0.000 1.048 161 K CA 1.683 57.932 56.287 -0.063 0.000 0.929 161 K CB -0.301 32.137 32.500 -0.102 0.000 0.713 161 K HN 0.194 nan 8.250 nan 0.000 0.439 162 V N 1.689 121.585 119.914 -0.029 0.000 2.343 162 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 162 V C 2.330 178.495 176.094 0.118 0.000 1.051 162 V CA 1.661 63.978 62.300 0.030 0.000 1.036 162 V CB -0.344 31.515 31.823 0.060 0.000 0.654 162 V HN 0.334 nan 8.190 nan 0.000 0.451 163 L N 0.098 121.405 121.223 0.141 0.000 2.012 163 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 163 L C 2.448 179.446 176.870 0.213 0.000 1.073 163 L CA 2.204 57.186 54.840 0.236 0.000 0.748 163 L CB -0.719 41.407 42.059 0.111 0.000 0.891 163 L HN 0.430 nan 8.230 nan 0.000 0.431 164 N N 0.002 118.759 118.700 0.095 0.000 2.039 164 N HA -0.207 4.532 4.740 -0.001 0.000 0.193 164 N C 1.525 177.052 175.510 0.029 0.000 1.044 164 N CA 1.695 54.780 53.050 0.058 0.000 0.847 164 N CB -0.101 38.397 38.487 0.019 0.000 1.030 164 N HN 0.150 nan 8.380 nan 0.000 0.422 165 D N -0.237 120.160 120.400 -0.005 0.000 2.149 165 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 165 D C 0.864 177.101 176.300 -0.105 0.000 0.990 165 D CA 1.202 55.172 54.000 -0.049 0.000 0.839 165 D CB -0.281 40.485 40.800 -0.058 0.000 0.948 165 D HN 0.423 nan 8.370 nan 0.000 0.460 166 D N -2.059 118.249 120.400 -0.153 0.000 2.355 166 D HA 0.095 4.735 4.640 -0.001 0.000 0.206 166 D C 0.906 176.766 176.300 -0.733 0.000 1.010 166 D CA 0.277 53.998 54.000 -0.465 0.000 0.875 166 D CB 0.272 40.707 40.800 -0.609 0.000 0.966 166 D HN 0.195 nan 8.370 nan 0.000 0.512 167 F N -0.643 119.297 119.950 -0.016 0.000 2.880 167 F HA 0.348 4.874 4.527 -0.001 0.000 0.346 167 F C 0.841 176.635 175.800 -0.009 0.000 1.054 167 F CA 0.005 57.999 58.000 -0.010 0.000 1.151 167 F CB 0.921 39.918 39.000 -0.005 0.000 1.066 167 F HN -0.128 nan 8.300 nan 0.000 0.566 168 G N 2.543 111.425 108.800 0.137 0.000 3.450 168 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.668 168 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.668 168 G C -1.056 173.898 174.900 0.091 0.000 0.941 168 G CA -0.735 44.414 45.100 0.082 0.000 0.766 168 G HN 0.221 nan 8.290 nan 0.000 0.451 169 L N 4.336 125.597 121.223 0.062 0.000 2.278 169 L HA 0.592 4.932 4.340 -0.001 0.000 0.287 169 L C 1.252 178.139 176.870 0.028 0.000 1.072 169 L CA -0.033 54.834 54.840 0.045 0.000 0.819 169 L CB 1.459 43.539 42.059 0.034 0.000 1.176 169 L HN 0.440 nan 8.230 nan 0.000 0.435 170 V N 4.027 123.956 119.914 0.024 0.000 2.331 170 V HA 0.086 4.206 4.120 -0.001 0.000 0.242 170 V C 0.615 176.715 176.094 0.010 0.000 1.034 170 V CA 1.420 63.730 62.300 0.016 0.000 1.027 170 V CB -0.633 31.199 31.823 0.014 0.000 0.667 170 V HN 0.952 nan 8.190 nan 0.000 0.457 171 E N -1.474 118.730 120.200 0.008 0.000 2.403 171 E HA 0.560 4.910 4.350 -0.001 0.000 0.280 171 E C -0.720 175.881 176.600 0.002 0.000 1.101 171 E CA -0.385 56.018 56.400 0.004 0.000 0.856 171 E CB 1.552 31.253 29.700 0.002 0.000 1.303 171 E HN 0.236 nan 8.360 nan 0.000 0.441 172 G N 0.465 109.266 108.800 0.000 0.000 2.632 172 G HA2 0.538 4.498 3.960 -0.001 0.000 0.292 172 G HA3 0.538 4.498 3.960 -0.001 0.000 0.292 172 G C -1.673 173.225 174.900 -0.003 0.000 1.465 172 G CA -0.872 44.227 45.100 -0.002 0.000 0.824 172 G HN 0.368 nan 8.290 nan 0.000 0.509 173 L N 0.971 122.191 121.223 -0.004 0.000 2.354 173 L HA 0.755 5.094 4.340 -0.001 0.000 0.269 173 L C -0.119 176.748 176.870 -0.005 0.000 1.005 173 L CA -0.921 53.917 54.840 -0.004 0.000 0.819 173 L CB 2.492 44.548 42.059 -0.005 0.000 1.311 173 L HN 0.562 nan 8.230 nan 0.000 0.423 174 M N 1.336 120.935 119.600 -0.003 0.000 2.464 174 M HA 0.547 5.027 4.480 -0.001 0.000 0.308 174 M C -1.554 174.747 176.300 0.002 0.000 1.127 174 M CA -0.120 55.179 55.300 -0.001 0.000 0.913 174 M CB 2.380 34.981 32.600 0.001 0.000 1.689 174 M HN 0.529 nan 8.290 nan 0.000 0.445 175 T N 2.117 116.672 114.554 0.002 0.000 2.841 175 T HA 0.353 4.703 4.350 -0.001 0.000 0.285 175 T C -0.834 173.884 174.700 0.029 0.000 0.991 175 T CA -0.373 61.734 62.100 0.012 0.000 0.966 175 T CB 1.590 70.459 68.868 0.001 0.000 0.962 175 T HN 0.700 nan 8.240 nan 0.000 0.438 176 T N 3.365 117.961 114.554 0.071 0.000 2.749 176 T HA 0.537 4.887 4.350 -0.001 0.000 0.287 176 T C -0.209 174.564 174.700 0.121 0.000 0.970 176 T CA -0.649 61.528 62.100 0.129 0.000 0.980 176 T CB -0.242 68.787 68.868 0.268 0.000 0.924 176 T HN 0.345 nan 8.240 nan 0.000 0.456 177 I N 6.917 127.529 120.570 0.069 0.000 2.294 177 I HA 0.278 4.447 4.170 -0.001 0.000 0.295 177 I C 0.561 176.728 176.117 0.084 0.000 1.098 177 I CA -0.220 61.117 61.300 0.061 0.000 1.277 177 I CB 0.070 38.075 38.000 0.008 0.000 1.434 177 I HN 0.557 nan 8.210 nan 0.000 0.498 178 H N 5.894 124.971 119.070 0.012 0.000 2.495 178 H HA 0.693 5.251 4.556 0.004 0.000 0.348 178 H C -0.433 174.892 175.328 -0.005 0.000 1.113 178 H CA -0.893 55.149 56.048 -0.011 0.000 1.195 178 H CB 1.884 31.666 29.762 0.035 0.000 1.521 178 H HN 0.634 nan 8.280 nan 0.000 0.509 179 A N 4.093 126.932 122.820 0.032 0.000 2.448 179 A HA 0.168 4.487 4.320 -0.001 0.000 0.239 179 A C -0.483 177.242 177.584 0.234 0.000 1.080 179 A CA -0.118 51.947 52.037 0.047 0.000 0.779 179 A CB -0.392 18.506 19.000 -0.169 0.000 1.026 179 A HN 0.694 nan 8.150 nan 0.000 0.499 180 Y N -0.101 120.272 120.300 0.121 0.000 2.314 180 Y HA 0.578 5.126 4.550 -0.003 0.000 0.334 180 Y C 0.625 176.582 175.900 0.095 0.000 1.266 180 Y CA -0.283 57.872 58.100 0.092 0.000 1.391 180 Y CB 0.265 38.756 38.460 0.051 0.000 1.306 180 Y HN 0.761 nan 8.280 nan 0.000 0.558 181 T N -1.866 112.823 114.554 0.224 0.000 2.858 181 T HA 0.504 4.853 4.350 -0.001 0.000 0.285 181 T C 1.040 175.847 174.700 0.180 0.000 1.052 181 T CA -0.569 61.613 62.100 0.137 0.000 1.009 181 T CB 1.172 70.096 68.868 0.092 0.000 1.241 181 T HN 0.895 nan 8.240 nan 0.000 0.542 182 G N -0.431 108.445 108.800 0.127 0.000 2.470 182 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.220 182 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.220 182 G C 0.905 175.877 174.900 0.121 0.000 1.121 182 G CA 0.748 45.924 45.100 0.126 0.000 0.766 182 G HN 0.838 nan 8.290 nan 0.000 0.553 183 D N -0.338 120.130 120.400 0.113 0.000 2.378 183 D HA 0.058 4.697 4.640 -0.001 0.000 0.227 183 D C 1.083 177.524 176.300 0.233 0.000 1.012 183 D CA 0.188 54.276 54.000 0.145 0.000 0.905 183 D CB 0.103 40.968 40.800 0.108 0.000 0.895 183 D HN 0.339 nan 8.370 nan 0.000 0.532 184 Q N 0.108 120.010 119.800 0.169 0.000 2.274 184 Q HA 0.311 4.650 4.340 -0.001 0.000 0.260 184 Q C -0.574 175.499 176.000 0.122 0.000 0.974 184 Q CA -0.977 54.910 55.803 0.140 0.000 0.876 184 Q CB 1.322 30.120 28.738 0.099 0.000 1.297 184 Q HN 0.049 nan 8.270 nan 0.000 0.446 185 N N 0.675 119.442 118.700 0.112 0.000 2.518 185 N HA 0.036 4.776 4.740 -0.001 0.000 0.266 185 N C 0.574 176.089 175.510 0.008 0.000 1.196 185 N CA 0.254 53.347 53.050 0.071 0.000 0.947 185 N CB 1.100 39.635 38.487 0.081 0.000 1.098 185 N HN 0.549 nan 8.380 nan 0.000 0.450 186 T N 1.002 115.559 114.554 0.004 0.000 2.674 186 T HA -0.091 4.258 4.350 -0.001 0.000 0.265 186 T C 0.669 175.344 174.700 -0.041 0.000 1.039 186 T CA 1.278 63.361 62.100 -0.030 0.000 1.150 186 T CB 0.060 68.925 68.868 -0.005 0.000 0.864 186 T HN 0.419 nan 8.240 nan 0.000 0.427 187 Q N 1.256 121.046 119.800 -0.017 0.000 2.297 187 Q HA 0.298 4.637 4.340 -0.001 0.000 0.268 187 Q C -1.082 174.915 176.000 -0.006 0.000 1.045 187 Q CA -0.688 55.104 55.803 -0.018 0.000 0.861 187 Q CB 1.038 29.770 28.738 -0.010 0.000 1.344 187 Q HN 0.249 nan 8.270 nan 0.000 0.452 188 D N 1.298 121.692 120.400 -0.009 0.000 2.570 188 D HA 0.252 4.891 4.640 -0.001 0.000 0.243 188 D C -0.543 175.764 176.300 0.011 0.000 1.171 188 D CA 0.785 54.785 54.000 0.001 0.000 0.879 188 D CB 0.252 41.050 40.800 -0.003 0.000 1.143 188 D HN 0.562 nan 8.370 nan 0.000 0.511 189 A N 3.546 126.382 122.820 0.026 0.000 2.599 189 A HA 0.616 4.936 4.320 -0.001 0.000 0.290 189 A C -2.816 174.798 177.584 0.050 0.000 1.101 189 A CA -1.381 50.674 52.037 0.030 0.000 0.674 189 A CB 0.922 19.938 19.000 0.026 0.000 1.277 189 A HN 0.247 nan 8.150 nan 0.000 0.419 190 P HA 0.086 nan 4.420 nan 0.000 0.264 190 P C -0.842 176.507 177.300 0.081 0.000 1.183 190 P CA 0.581 63.714 63.100 0.055 0.000 0.763 190 P CB 0.121 31.839 31.700 0.029 0.000 0.807 191 H N 3.361 122.436 119.070 0.008 0.000 2.467 191 H HA 0.184 4.738 4.556 -0.004 0.000 0.326 191 H C 1.315 176.653 175.328 0.015 0.000 1.094 191 H CA -0.534 55.520 56.048 0.011 0.000 1.253 191 H CB 1.030 30.794 29.762 0.004 0.000 1.439 191 H HN 0.392 nan 8.280 nan 0.000 0.479 192 R N 3.333 123.582 120.500 -0.417 0.000 2.117 192 R HA -0.147 4.192 4.340 -0.001 0.000 0.243 192 R C 0.783 177.055 176.300 -0.047 0.000 1.143 192 R CA 1.675 57.659 56.100 -0.194 0.000 0.968 192 R CB 0.202 30.380 30.300 -0.202 0.000 0.863 192 R HN 0.519 nan 8.270 nan 0.000 0.444 193 K N -1.271 119.163 120.400 0.057 0.000 2.417 193 K HA 0.123 4.443 4.320 -0.001 0.000 0.196 193 K C 0.546 177.255 176.600 0.181 0.000 1.023 193 K CA 0.486 56.874 56.287 0.168 0.000 1.122 193 K CB 0.843 33.470 32.500 0.213 0.000 0.850 193 K HN 0.483 nan 8.250 nan 0.000 0.521 194 G N 2.057 110.973 108.800 0.193 0.000 2.148 194 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.254 194 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.254 194 G C -0.383 174.556 174.900 0.065 0.000 0.981 194 G CA 0.301 45.465 45.100 0.106 0.000 0.670 194 G HN 0.420 nan 8.290 nan 0.000 0.528 195 D N 0.550 120.976 120.400 0.042 0.000 2.365 195 D HA 0.310 4.949 4.640 -0.001 0.000 0.237 195 D C 1.571 177.797 176.300 -0.124 0.000 1.190 195 D CA -0.408 53.527 54.000 -0.108 0.000 0.867 195 D CB 0.421 41.058 40.800 -0.271 0.000 1.050 195 D HN 0.342 nan 8.370 nan 0.000 0.491 196 K N 2.676 123.040 120.400 -0.061 0.000 2.360 196 K HA -0.089 4.230 4.320 -0.001 0.000 0.201 196 K C 1.567 178.130 176.600 -0.063 0.000 1.046 196 K CA 0.718 56.980 56.287 -0.041 0.000 0.945 196 K CB 0.557 33.044 32.500 -0.022 0.000 0.750 196 K HN 0.336 nan 8.250 nan 0.000 0.464 197 R N 0.164 120.605 120.500 -0.098 0.000 2.123 197 R HA 0.124 4.463 4.340 -0.001 0.000 0.209 197 R C 2.067 178.290 176.300 -0.128 0.000 1.078 197 R CA 0.280 56.324 56.100 -0.092 0.000 1.028 197 R CB 0.130 30.383 30.300 -0.078 0.000 0.939 197 R HN 0.005 nan 8.270 nan 0.000 0.463 198 R N 0.453 120.810 120.500 -0.239 0.000 2.285 198 R HA 0.018 4.357 4.340 -0.001 0.000 0.213 198 R C 1.840 178.024 176.300 -0.194 0.000 1.068 198 R CA 0.856 56.773 56.100 -0.306 0.000 1.004 198 R CB -0.035 29.916 30.300 -0.582 0.000 0.873 198 R HN 0.165 nan 8.270 nan 0.000 0.467 199 A N 1.050 123.793 122.820 -0.129 0.000 2.121 199 A HA -0.043 4.277 4.320 -0.001 0.000 0.218 199 A C 0.739 178.335 177.584 0.021 0.000 1.154 199 A CA 0.694 52.755 52.037 0.039 0.000 0.679 199 A CB 0.023 19.050 19.000 0.046 0.000 0.795 199 A HN 0.020 nan 8.150 nan 0.000 0.458 200 R N -0.597 119.892 120.500 -0.018 0.000 2.528 200 R HA 0.509 4.849 4.340 -0.001 0.000 0.271 200 R C 0.281 176.561 176.300 -0.034 0.000 1.056 200 R CA 0.053 56.140 56.100 -0.022 0.000 1.117 200 R CB -0.041 30.240 30.300 -0.031 0.000 1.085 200 R HN 0.193 nan 8.270 nan 0.000 0.530 201 A N 1.546 124.341 122.820 -0.043 0.000 2.550 201 A HA 0.117 4.436 4.320 -0.001 0.000 0.263 201 A C 1.485 178.995 177.584 -0.124 0.000 1.065 201 A CA 0.812 52.804 52.037 -0.075 0.000 0.786 201 A CB -0.347 18.612 19.000 -0.069 0.000 0.985 201 A HN 0.834 nan 8.150 nan 0.000 0.518 202 A N 3.179 125.890 122.820 -0.181 0.000 1.948 202 A HA 0.082 4.401 4.320 -0.001 0.000 0.220 202 A C 2.021 179.330 177.584 -0.459 0.000 1.177 202 A CA 2.118 53.977 52.037 -0.298 0.000 0.636 202 A CB -0.359 18.416 19.000 -0.376 0.000 0.815 202 A HN 1.856 nan 8.150 nan 0.000 0.449 203 A N -1.376 121.148 122.820 -0.494 0.000 2.423 203 A HA 0.353 4.672 4.320 -0.001 0.000 0.246 203 A C 0.928 178.419 177.584 -0.154 0.000 1.278 203 A CA 0.198 51.987 52.037 -0.414 0.000 0.903 203 A CB 0.131 18.888 19.000 -0.406 0.000 0.997 203 A HN 0.333 nan 8.150 nan 0.000 0.510 204 E N -0.277 119.851 120.200 -0.120 0.000 2.676 204 E HA 0.158 4.507 4.350 -0.001 0.000 0.222 204 E C -0.960 175.617 176.600 -0.039 0.000 0.968 204 E CA 0.024 56.387 56.400 -0.061 0.000 1.090 204 E CB 0.188 29.854 29.700 -0.056 0.000 1.066 204 E HN 0.668 nan 8.360 nan 0.000 0.496 205 N N 0.124 118.801 118.700 -0.037 0.000 2.329 205 N HA 0.417 5.156 4.740 -0.001 0.000 0.282 205 N C -0.955 174.555 175.510 0.001 0.000 1.198 205 N CA -0.585 52.454 53.050 -0.019 0.000 0.790 205 N CB 2.271 40.742 38.487 -0.026 0.000 1.579 205 N HN -0.144 nan 8.380 nan 0.000 0.475 206 I N 1.986 122.560 120.570 0.006 0.000 2.337 206 I HA 0.301 4.471 4.170 -0.001 0.000 0.291 206 I C -0.510 175.610 176.117 0.004 0.000 1.046 206 I CA -0.064 61.244 61.300 0.014 0.000 1.324 206 I CB 0.309 38.318 38.000 0.014 0.000 1.409 206 I HN 0.316 nan 8.210 nan 0.000 0.494 207 I N 8.945 129.520 120.570 0.007 0.000 2.420 207 I HA 0.315 4.484 4.170 -0.001 0.000 0.282 207 I C -2.393 173.718 176.117 -0.010 0.000 1.019 207 I CA -2.081 59.215 61.300 -0.008 0.000 1.130 207 I CB 1.571 39.561 38.000 -0.016 0.000 1.262 207 I HN 0.224 nan 8.210 nan 0.000 0.454 208 P HA 0.162 nan 4.420 nan 0.000 0.271 208 P C -0.885 176.395 177.300 -0.032 0.000 1.216 208 P CA -0.076 63.014 63.100 -0.017 0.000 0.771 208 P CB 0.616 32.306 31.700 -0.016 0.000 0.864 209 N N 0.007 118.687 118.700 -0.033 0.000 2.708 209 N HA 0.256 4.995 4.740 -0.001 0.000 0.257 209 N C -0.767 174.717 175.510 -0.043 0.000 1.373 209 N CA -0.457 52.563 53.050 -0.051 0.000 0.843 209 N CB 1.780 40.222 38.487 -0.074 0.000 1.503 209 N HN 0.382 nan 8.380 nan 0.000 0.504 210 S N -0.111 115.560 115.700 -0.047 0.000 2.624 210 S HA 0.491 4.961 4.470 -0.001 0.000 0.263 210 S C 0.102 174.678 174.600 -0.040 0.000 1.287 210 S CA -0.048 58.130 58.200 -0.036 0.000 0.990 210 S CB 1.687 64.866 63.200 -0.035 0.000 0.950 210 S HN 0.588 nan 8.310 nan 0.000 0.561 211 T N -1.230 113.309 114.554 -0.025 0.000 2.840 211 T HA 0.568 4.917 4.350 -0.001 0.000 0.317 211 T C 0.731 175.425 174.700 -0.011 0.000 1.401 211 T CA -0.095 61.992 62.100 -0.022 0.000 1.028 211 T CB 0.863 69.724 68.868 -0.013 0.000 1.317 211 T HN 0.873 nan 8.240 nan 0.000 0.495 212 G N 0.707 109.502 108.800 -0.008 0.000 2.662 212 G HA2 0.361 4.321 3.960 -0.001 0.000 0.212 212 G HA3 0.361 4.321 3.960 -0.001 0.000 0.212 212 G C 1.750 176.651 174.900 0.002 0.000 1.141 212 G CA 0.993 46.092 45.100 -0.002 0.000 0.797 212 G HN 1.140 nan 8.290 nan 0.000 0.531 213 A N 1.570 124.393 122.820 0.005 0.000 1.916 213 A HA -0.139 4.180 4.320 -0.001 0.000 0.224 213 A C 2.740 180.324 177.584 -0.000 0.000 1.366 213 A CA 3.199 55.239 52.037 0.005 0.000 0.692 213 A CB -1.043 17.961 19.000 0.007 0.000 0.841 213 A HN 0.982 nan 8.150 nan 0.000 0.480 214 A N -2.080 120.739 122.820 -0.001 0.000 1.898 214 A HA 0.044 4.363 4.320 -0.001 0.000 0.214 214 A C 2.052 179.635 177.584 -0.002 0.000 1.183 214 A CA 2.057 54.093 52.037 -0.003 0.000 0.622 214 A CB -0.319 18.680 19.000 -0.002 0.000 0.824 214 A HN 0.388 nan 8.150 nan 0.000 0.444 215 K N 0.392 120.792 120.400 -0.000 0.000 2.097 215 K HA 0.082 4.402 4.320 -0.001 0.000 0.205 215 K C 1.195 177.796 176.600 0.002 0.000 1.050 215 K CA 1.297 57.584 56.287 0.000 0.000 0.938 215 K CB -0.402 32.098 32.500 -0.000 0.000 0.718 215 K HN 0.346 nan 8.250 nan 0.000 0.442 216 A N 0.045 122.867 122.820 0.004 0.000 2.833 216 A HA 0.236 4.555 4.320 -0.001 0.000 0.293 216 A C 1.086 178.674 177.584 0.007 0.000 1.338 216 A CA -0.276 51.766 52.037 0.007 0.000 0.959 216 A CB -0.471 18.537 19.000 0.012 0.000 1.094 216 A HN 0.261 nan 8.150 nan 0.000 0.569 217 I N -0.731 119.840 120.570 0.001 0.000 3.226 217 I HA 0.104 4.274 4.170 -0.001 0.000 0.277 217 I C 2.045 178.159 176.117 -0.005 0.000 1.243 217 I CA 1.253 62.551 61.300 -0.004 0.000 1.459 217 I CB -0.063 37.930 38.000 -0.011 0.000 1.093 217 I HN 0.294 nan 8.210 nan 0.000 0.453 218 G N 0.432 109.231 108.800 -0.002 0.000 2.448 218 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.219 218 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.219 218 G C 1.715 176.615 174.900 0.000 0.000 1.127 218 G CA 0.588 45.687 45.100 -0.002 0.000 0.766 218 G HN 0.376 nan 8.290 nan 0.000 0.552 219 K N -0.270 120.134 120.400 0.006 0.000 2.211 219 K HA 0.055 4.375 4.320 -0.001 0.000 0.203 219 K C 2.307 178.912 176.600 0.009 0.000 1.050 219 K CA 0.745 57.039 56.287 0.012 0.000 0.945 219 K CB 0.060 32.572 32.500 0.021 0.000 0.732 219 K HN 0.276 nan 8.250 nan 0.000 0.451 220 V N 0.907 120.823 119.914 0.003 0.000 2.581 220 V HA 0.045 4.165 4.120 -0.001 0.000 0.240 220 V C 0.968 177.049 176.094 -0.021 0.000 1.054 220 V CA 0.725 63.023 62.300 -0.004 0.000 1.076 220 V CB 0.199 32.021 31.823 -0.002 0.000 0.748 220 V HN 0.146 nan 8.190 nan 0.000 0.474 221 I N 1.169 121.725 120.570 -0.022 0.000 2.503 221 I HA 0.247 4.416 4.170 -0.001 0.000 0.277 221 I C -1.973 174.132 176.117 -0.019 0.000 1.078 221 I CA -1.578 59.705 61.300 -0.029 0.000 1.184 221 I CB 1.521 39.500 38.000 -0.035 0.000 1.353 221 I HN 0.123 nan 8.210 nan 0.000 0.490 222 P HA -0.224 nan 4.420 nan 0.000 0.216 222 P C 1.396 178.689 177.300 -0.012 0.000 1.150 222 P CA 1.210 64.303 63.100 -0.012 0.000 0.843 222 P CB 0.091 31.784 31.700 -0.012 0.000 0.787 223 E N 0.793 120.984 120.200 -0.016 0.000 2.472 223 E HA -0.143 4.206 4.350 -0.001 0.000 0.200 223 E C 1.302 177.897 176.600 -0.009 0.000 1.046 223 E CA 0.955 57.347 56.400 -0.013 0.000 0.871 223 E CB -0.843 28.847 29.700 -0.017 0.000 0.806 223 E HN 0.435 nan 8.360 nan 0.000 0.533 224 I N -1.649 118.915 120.570 -0.010 0.000 3.833 224 I HA 0.335 4.505 4.170 -0.001 0.000 0.328 224 I C -0.220 175.894 176.117 -0.004 0.000 1.554 224 I CA -0.888 60.408 61.300 -0.006 0.000 1.116 224 I CB 0.231 38.228 38.000 -0.005 0.000 1.182 224 I HN -0.333 nan 8.210 nan 0.000 0.459 225 D N 2.606 123.003 120.400 -0.004 0.000 2.531 225 D HA 0.251 4.891 4.640 -0.001 0.000 0.239 225 D C 1.532 177.831 176.300 -0.001 0.000 1.144 225 D CA 2.174 56.173 54.000 -0.002 0.000 0.869 225 D CB 0.774 41.573 40.800 -0.001 0.000 1.160 225 D HN 0.629 nan 8.370 nan 0.000 0.484 226 G N 3.609 112.408 108.800 -0.000 0.000 2.179 226 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.260 226 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.260 226 G C 1.031 175.931 174.900 0.000 0.000 0.977 226 G CA 0.593 45.693 45.100 0.000 0.000 0.641 226 G HN 0.585 nan 8.290 nan 0.000 0.533 227 K N -0.680 119.720 120.400 -0.000 0.000 2.353 227 K HA 0.469 4.788 4.320 -0.001 0.000 0.195 227 K C 0.738 177.338 176.600 0.000 0.000 1.031 227 K CA 0.188 56.476 56.287 0.001 0.000 1.079 227 K CB 0.493 32.994 32.500 0.002 0.000 0.857 227 K HN 0.389 nan 8.250 nan 0.000 0.535 228 L N 0.259 121.481 121.223 -0.001 0.000 2.354 228 L HA 0.476 4.816 4.340 -0.001 0.000 0.264 228 L C -1.008 175.861 176.870 -0.002 0.000 1.008 228 L CA -0.977 53.862 54.840 -0.002 0.000 0.819 228 L CB 1.928 43.986 42.059 -0.003 0.000 1.339 228 L HN -0.110 nan 8.230 nan 0.000 0.420 229 D N -0.411 119.988 120.400 -0.002 0.000 2.692 229 D HA 0.784 5.423 4.640 -0.001 0.000 0.290 229 D C -0.819 175.480 176.300 -0.001 0.000 1.281 229 D CA 0.514 54.513 54.000 -0.002 0.000 0.804 229 D CB 2.419 43.218 40.800 -0.002 0.000 1.331 229 D HN 0.825 nan 8.370 nan 0.000 0.432 230 G N -1.466 107.333 108.800 -0.001 0.000 2.356 230 G HA2 0.574 4.534 3.960 -0.001 0.000 0.288 230 G HA3 0.574 4.534 3.960 -0.001 0.000 0.288 230 G C -0.679 174.221 174.900 0.001 0.000 1.302 230 G CA 0.088 45.188 45.100 0.000 0.000 0.887 230 G HN 0.905 nan 8.290 nan 0.000 0.521 231 G N -1.560 107.243 108.800 0.005 0.000 2.911 231 G HA2 1.031 4.990 3.960 -0.001 0.000 0.299 231 G HA3 1.031 4.990 3.960 -0.001 0.000 0.299 231 G C -0.812 174.097 174.900 0.016 0.000 1.283 231 G CA 0.479 45.581 45.100 0.003 0.000 0.805 231 G HN 2.114 nan 8.290 nan 0.000 0.548 232 A N -0.765 122.061 122.820 0.009 0.000 2.454 232 A HA 0.788 5.108 4.320 -0.001 0.000 0.302 232 A C -1.209 176.387 177.584 0.020 0.000 1.079 232 A CA -0.552 51.500 52.037 0.025 0.000 0.731 232 A CB 2.014 21.008 19.000 -0.010 0.000 1.299 232 A HN 0.359 nan 8.150 nan 0.000 0.413 233 Q N 1.955 121.781 119.800 0.044 0.000 2.339 233 Q HA 0.327 4.667 4.340 -0.001 0.000 0.268 233 Q C -0.906 175.135 176.000 0.069 0.000 1.027 233 Q CA -0.653 55.173 55.803 0.038 0.000 0.759 233 Q CB 1.876 30.633 28.738 0.032 0.000 1.244 233 Q HN 0.631 nan 8.270 nan 0.000 0.464 234 R N 1.386 121.919 120.500 0.055 0.000 2.347 234 R HA 0.393 4.732 4.340 -0.001 0.000 0.304 234 R C 0.341 176.706 176.300 0.108 0.000 1.072 234 R CA -0.185 55.974 56.100 0.098 0.000 0.980 234 R CB 0.504 30.843 30.300 0.066 0.000 0.986 234 R HN 0.488 nan 8.270 nan 0.000 0.448 235 V N 0.399 120.403 119.914 0.150 0.000 3.074 235 V HA 0.582 4.701 4.120 -0.001 0.000 0.314 235 V C -2.487 173.737 176.094 0.216 0.000 1.117 235 V CA -2.702 59.678 62.300 0.132 0.000 1.014 235 V CB 2.574 34.453 31.823 0.093 0.000 1.057 235 V HN 0.432 nan 8.190 nan 0.000 0.438 236 P HA 0.250 nan 4.420 nan 0.000 0.231 236 P C -0.376 177.091 177.300 0.278 0.000 1.756 236 P CA 0.257 63.516 63.100 0.266 0.000 0.990 236 P CB -0.298 31.466 31.700 0.108 0.000 1.973 237 V N -2.553 117.495 119.914 0.224 0.000 2.680 237 V HA 0.782 4.902 4.120 -0.001 0.000 0.309 237 V C 1.040 176.997 176.094 -0.229 0.000 1.052 237 V CA -0.790 61.541 62.300 0.052 0.000 0.908 237 V CB 1.723 33.549 31.823 0.004 0.000 1.001 237 V HN 0.043 nan 8.190 nan 0.000 0.431 238 A N 2.619 125.259 122.820 -0.300 0.000 2.067 238 A HA 0.417 4.736 4.320 -0.001 0.000 0.217 238 A C 1.139 178.467 177.584 -0.426 0.000 1.156 238 A CA 1.417 53.079 52.037 -0.625 0.000 0.683 238 A CB -0.146 18.694 19.000 -0.267 0.000 0.808 238 A HN 1.201 nan 8.150 nan 0.000 0.455 239 T N -2.639 111.765 114.554 -0.250 0.000 2.786 239 T HA 0.533 4.882 4.350 -0.001 0.000 0.316 239 T C -0.761 173.838 174.700 -0.167 0.000 1.503 239 T CA 0.672 62.653 62.100 -0.197 0.000 1.019 239 T CB 1.202 69.987 68.868 -0.138 0.000 1.415 239 T HN 1.919 nan 8.240 nan 0.000 0.496 240 G N 1.705 110.384 108.800 -0.202 0.000 3.067 240 G HA2 0.302 4.262 3.960 -0.001 0.000 0.686 240 G HA3 0.302 4.262 3.960 -0.001 0.000 0.686 240 G C -0.728 174.033 174.900 -0.231 0.000 1.119 240 G CA -0.141 44.852 45.100 -0.179 0.000 0.790 240 G HN 0.972 nan 8.290 nan 0.000 0.605 241 S N 0.068 115.568 115.700 -0.333 0.000 2.579 241 S HA 0.822 5.292 4.470 -0.001 0.000 0.272 241 S C -1.122 173.327 174.600 -0.251 0.000 1.141 241 S CA -0.771 57.130 58.200 -0.497 0.000 0.843 241 S CB 2.092 64.552 63.200 -1.233 0.000 1.122 241 S HN 1.632 nan 8.310 nan 0.000 0.468 242 L N 1.685 122.818 121.223 -0.152 0.000 2.410 242 L HA 0.683 5.022 4.340 -0.001 0.000 0.270 242 L C -0.860 176.017 176.870 0.012 0.000 0.983 242 L CA 0.190 54.904 54.840 -0.210 0.000 0.822 242 L CB 1.942 43.646 42.059 -0.591 0.000 1.285 242 L HN 0.682 nan 8.230 nan 0.000 0.409 243 T N 4.078 118.670 114.554 0.064 0.000 2.758 243 T HA 0.433 4.782 4.350 -0.001 0.000 0.285 243 T C -0.623 174.033 174.700 -0.074 0.000 0.981 243 T CA -0.387 61.741 62.100 0.046 0.000 0.965 243 T CB 0.701 69.593 68.868 0.041 0.000 0.927 243 T HN 0.522 nan 8.240 nan 0.000 0.448 244 E N 2.407 122.569 120.200 -0.064 0.000 2.151 244 E HA 0.459 4.808 4.350 -0.001 0.000 0.275 244 E C -1.116 175.461 176.600 -0.038 0.000 0.936 244 E CA -0.831 55.521 56.400 -0.080 0.000 0.777 244 E CB 1.833 31.484 29.700 -0.082 0.000 1.108 244 E HN 0.243 nan 8.360 nan 0.000 0.401 245 L N 2.644 123.850 121.223 -0.027 0.000 2.356 245 L HA 0.387 4.726 4.340 -0.001 0.000 0.277 245 L C -0.963 175.902 176.870 -0.008 0.000 0.996 245 L CA -0.140 54.696 54.840 -0.007 0.000 0.822 245 L CB 2.078 44.146 42.059 0.015 0.000 1.256 245 L HN 0.313 nan 8.230 nan 0.000 0.413 246 T N 5.222 119.769 114.554 -0.011 0.000 2.772 246 T HA 0.661 5.011 4.350 -0.001 0.000 0.288 246 T C -0.520 174.172 174.700 -0.012 0.000 0.994 246 T CA -0.374 61.717 62.100 -0.014 0.000 0.951 246 T CB 1.037 69.895 68.868 -0.017 0.000 0.933 246 T HN 0.566 nan 8.240 nan 0.000 0.447 247 V N 1.130 121.034 119.914 -0.017 0.000 3.001 247 V HA 0.877 4.997 4.120 -0.001 0.000 0.314 247 V C -0.593 175.489 176.094 -0.020 0.000 1.099 247 V CA -1.000 61.291 62.300 -0.015 0.000 0.989 247 V CB 1.956 33.772 31.823 -0.012 0.000 1.040 247 V HN 0.516 nan 8.190 nan 0.000 0.434 248 V N 4.194 124.102 119.914 -0.011 0.000 2.398 248 V HA 0.540 4.659 4.120 -0.001 0.000 0.286 248 V C -0.040 176.055 176.094 0.001 0.000 1.026 248 V CA -0.329 61.966 62.300 -0.008 0.000 0.868 248 V CB 1.148 32.970 31.823 -0.002 0.000 0.982 248 V HN 0.791 nan 8.190 nan 0.000 0.443 249 L N 2.902 124.125 121.223 0.001 0.000 2.322 249 L HA 0.524 4.863 4.340 -0.001 0.000 0.269 249 L C 1.120 178.019 176.870 0.047 0.000 1.012 249 L CA -0.505 54.353 54.840 0.031 0.000 0.815 249 L CB 2.266 44.332 42.059 0.013 0.000 1.295 249 L HN 0.575 nan 8.230 nan 0.000 0.438 250 E N 0.720 120.963 120.200 0.072 0.000 2.112 250 E HA -0.054 4.296 4.350 -0.001 0.000 0.190 250 E C 0.408 177.051 176.600 0.071 0.000 0.979 250 E CA 0.591 57.026 56.400 0.058 0.000 0.814 250 E CB 0.373 30.102 29.700 0.049 0.000 0.762 250 E HN 0.329 nan 8.360 nan 0.000 0.460 251 K N 1.220 121.692 120.400 0.121 0.000 2.448 251 K HA -0.020 4.299 4.320 -0.001 0.000 0.278 251 K C -0.285 176.378 176.600 0.104 0.000 1.009 251 K CA -0.037 56.332 56.287 0.137 0.000 0.995 251 K CB 0.519 33.179 32.500 0.268 0.000 0.917 251 K HN -0.034 nan 8.250 nan 0.000 0.481 252 Q N 1.965 121.811 119.800 0.077 0.000 2.193 252 Q HA 0.089 4.429 4.340 -0.001 0.000 0.246 252 Q C -0.545 175.488 176.000 0.055 0.000 0.959 252 Q CA -0.291 55.542 55.803 0.050 0.000 0.904 252 Q CB 1.012 29.772 28.738 0.035 0.000 1.238 252 Q HN 0.792 nan 8.270 nan 0.000 0.469 253 D N -0.264 120.157 120.400 0.035 0.000 2.708 253 D HA -0.145 4.494 4.640 -0.001 0.000 0.236 253 D C -0.511 175.817 176.300 0.047 0.000 1.146 253 D CA 0.436 54.456 54.000 0.034 0.000 0.662 253 D CB -1.506 39.314 40.800 0.034 0.000 1.059 253 D HN 0.146 nan 8.370 nan 0.000 0.428 254 V N 0.683 120.618 119.914 0.035 0.000 2.686 254 V HA 0.323 4.442 4.120 -0.001 0.000 0.295 254 V C 1.309 177.402 176.094 -0.002 0.000 1.055 254 V CA 0.418 62.733 62.300 0.024 0.000 1.050 254 V CB 1.679 33.440 31.823 -0.102 0.000 0.984 254 V HN 0.390 nan 8.190 nan 0.000 0.482 255 T N 1.119 115.686 114.554 0.021 0.000 2.942 255 T HA 0.490 4.839 4.350 -0.001 0.000 0.289 255 T C 0.950 175.656 174.700 0.011 0.000 1.044 255 T CA -0.613 61.497 62.100 0.017 0.000 1.023 255 T CB 1.637 70.527 68.868 0.038 0.000 1.123 255 T HN 0.099 nan 8.240 nan 0.000 0.512 256 V N 1.315 121.241 119.914 0.020 0.000 2.282 256 V HA -0.176 3.943 4.120 -0.001 0.000 0.249 256 V C 2.684 178.823 176.094 0.076 0.000 1.057 256 V CA 2.273 64.598 62.300 0.041 0.000 1.032 256 V CB -1.058 30.791 31.823 0.044 0.000 0.645 256 V HN 0.927 nan 8.190 nan 0.000 0.447 257 E N -0.220 120.024 120.200 0.073 0.000 2.118 257 E HA -0.252 4.097 4.350 -0.001 0.000 0.195 257 E C 2.236 178.894 176.600 0.097 0.000 0.992 257 E CA 1.399 57.850 56.400 0.085 0.000 0.804 257 E CB -0.310 29.428 29.700 0.065 0.000 0.741 257 E HN 0.669 nan 8.360 nan 0.000 0.458 258 Q N -0.144 119.722 119.800 0.110 0.000 2.046 258 Q HA -0.101 4.239 4.340 -0.001 0.000 0.200 258 Q C 2.293 178.443 176.000 0.251 0.000 0.975 258 Q CA 1.391 57.305 55.803 0.186 0.000 0.836 258 Q CB -0.089 28.807 28.738 0.264 0.000 0.896 258 Q HN 0.158 nan 8.270 nan 0.000 0.428 259 V N 1.867 121.862 119.914 0.134 0.000 2.287 259 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 259 V C 1.800 177.936 176.094 0.071 0.000 1.053 259 V CA 1.881 64.215 62.300 0.057 0.000 1.027 259 V CB -0.605 31.172 31.823 -0.077 0.000 0.646 259 V HN 0.402 nan 8.190 nan 0.000 0.447 260 N N -0.176 118.602 118.700 0.131 0.000 2.084 260 N HA -0.150 4.589 4.740 -0.001 0.000 0.190 260 N C 1.873 177.412 175.510 0.048 0.000 1.030 260 N CA 1.250 54.424 53.050 0.207 0.000 0.849 260 N CB -0.390 38.299 38.487 0.337 0.000 1.012 260 N HN 0.473 nan 8.380 nan 0.000 0.423 261 E N 0.937 121.149 120.200 0.019 0.000 2.085 261 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 261 E C 1.833 178.367 176.600 -0.110 0.000 0.994 261 E CA 0.953 57.308 56.400 -0.075 0.000 0.801 261 E CB -0.169 29.518 29.700 -0.023 0.000 0.743 261 E HN 0.336 nan 8.360 nan 0.000 0.453 262 A N 1.064 123.869 122.820 -0.025 0.000 1.902 262 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 262 A C 2.185 179.721 177.584 -0.079 0.000 1.181 262 A CA 1.391 53.416 52.037 -0.021 0.000 0.623 262 A CB -0.317 18.756 19.000 0.121 0.000 0.818 262 A HN 0.127 nan 8.150 nan 0.000 0.443 263 M N -0.320 119.173 119.600 -0.178 0.000 2.067 263 M HA -0.124 4.356 4.480 -0.001 0.000 0.260 263 M C 2.130 178.243 176.300 -0.312 0.000 1.069 263 M CA 1.846 56.976 55.300 -0.283 0.000 1.117 263 M CB -1.248 30.796 32.600 -0.927 0.000 1.334 263 M HN 0.490 nan 8.290 nan 0.000 0.407 264 K N 0.473 120.551 120.400 -0.536 0.000 2.044 264 K HA -0.215 4.104 4.320 -0.001 0.000 0.210 264 K C 1.672 178.060 176.600 -0.353 0.000 1.049 264 K CA 1.656 57.485 56.287 -0.763 0.000 0.927 264 K CB -0.103 31.747 32.500 -1.084 0.000 0.713 264 K HN 0.276 nan 8.250 nan 0.000 0.443 265 N N 0.398 118.958 118.700 -0.233 0.000 2.205 265 N HA -0.154 4.585 4.740 -0.001 0.000 0.186 265 N C 1.236 176.708 175.510 -0.063 0.000 1.015 265 N CA 1.343 54.316 53.050 -0.128 0.000 0.862 265 N CB -0.237 38.192 38.487 -0.097 0.000 0.986 265 N HN 0.270 nan 8.380 nan 0.000 0.429 266 A N 0.283 123.091 122.820 -0.020 0.000 2.278 266 A HA 0.133 4.452 4.320 -0.001 0.000 0.212 266 A C 0.696 178.390 177.584 0.183 0.000 1.213 266 A CA -0.248 51.847 52.037 0.098 0.000 0.840 266 A CB -0.343 18.761 19.000 0.173 0.000 0.866 266 A HN 0.273 nan 8.150 nan 0.000 0.489 267 S N 1.130 116.848 115.700 0.030 0.000 2.580 267 S HA 0.495 4.964 4.470 -0.001 0.000 0.274 267 S C -0.084 174.576 174.600 0.099 0.000 1.329 267 S CA -0.036 58.173 58.200 0.015 0.000 1.036 267 S CB 0.721 63.828 63.200 -0.154 0.000 0.919 267 S HN 0.693 nan 8.310 nan 0.000 0.515 268 N N -0.147 118.658 118.700 0.175 0.000 3.522 268 N HA 0.211 4.951 4.740 -0.001 0.000 0.328 268 N C 0.357 176.041 175.510 0.289 0.000 1.623 268 N CA -0.492 52.675 53.050 0.195 0.000 0.812 268 N CB 0.018 38.614 38.487 0.182 0.000 2.008 268 N HN 0.579 nan 8.380 nan 0.000 0.601 269 E N -0.251 120.109 120.200 0.267 0.000 2.409 269 E HA 0.007 4.356 4.350 -0.001 0.000 0.198 269 E C 0.151 176.971 176.600 0.365 0.000 1.024 269 E CA 1.168 57.739 56.400 0.285 0.000 0.861 269 E CB -0.297 29.491 29.700 0.145 0.000 0.788 269 E HN 0.460 nan 8.360 nan 0.000 0.521 270 S N -0.356 115.568 115.700 0.373 0.000 2.483 270 S HA 0.133 4.602 4.470 -0.001 0.000 0.221 270 S C -0.113 174.772 174.600 0.474 0.000 1.030 270 S CA -0.250 58.176 58.200 0.378 0.000 0.925 270 S CB 0.068 63.449 63.200 0.303 0.000 0.795 270 S HN 0.275 nan 8.310 nan 0.000 0.511 271 F N 2.660 122.729 119.950 0.198 0.000 2.430 271 F HA 0.666 5.193 4.527 -0.000 0.000 0.362 271 F C 0.313 176.052 175.800 -0.101 0.000 1.103 271 F CA -1.795 56.252 58.000 0.078 0.000 1.045 271 F CB 0.350 39.392 39.000 0.069 0.000 1.276 271 F HN 0.013 nan 8.300 nan 0.000 0.444 272 G N 3.765 112.230 108.800 -0.559 0.000 2.477 272 G HA2 0.351 4.310 3.960 -0.001 0.000 0.304 272 G HA3 0.351 4.310 3.960 -0.001 0.000 0.304 272 G C -2.247 172.308 174.900 -0.575 0.000 1.175 272 G CA -0.386 44.059 45.100 -1.092 0.000 0.907 272 G HN 0.587 nan 8.290 nan 0.000 0.509 273 Y N -0.296 119.717 120.300 -0.477 0.000 2.406 273 Y HA 0.619 5.168 4.550 -0.001 0.000 0.340 273 Y C -0.275 175.562 175.900 -0.104 0.000 0.975 273 Y CA -0.724 57.234 58.100 -0.237 0.000 1.056 273 Y CB 2.519 40.851 38.460 -0.213 0.000 1.210 273 Y HN 0.696 nan 8.280 nan 0.000 0.448 274 T N 4.376 118.587 114.554 -0.572 0.000 2.909 274 T HA 0.348 4.698 4.350 -0.001 0.000 0.299 274 T C -0.348 174.052 174.700 -0.499 0.000 1.073 274 T CA -0.497 61.376 62.100 -0.378 0.000 0.999 274 T CB 1.388 70.161 68.868 -0.159 0.000 1.098 274 T HN 0.854 nan 8.240 nan 0.000 0.477 275 E N 1.697 121.751 120.200 -0.244 0.000 2.538 275 E HA 0.164 4.514 4.350 -0.001 0.000 0.207 275 E C -0.718 175.842 176.600 -0.066 0.000 1.002 275 E CA -0.329 55.988 56.400 -0.138 0.000 0.952 275 E CB 0.538 30.225 29.700 -0.021 0.000 1.031 275 E HN 0.494 nan 8.360 nan 0.000 0.476 276 D N 1.686 122.047 120.400 -0.065 0.000 2.255 276 D HA 0.068 4.707 4.640 -0.001 0.000 0.249 276 D C -0.072 176.208 176.300 -0.032 0.000 1.078 276 D CA -0.063 53.912 54.000 -0.041 0.000 0.896 276 D CB 0.980 41.752 40.800 -0.045 0.000 1.194 276 D HN -0.044 nan 8.370 nan 0.000 0.429 277 E N 1.748 121.936 120.200 -0.020 0.000 2.467 277 E HA 0.102 4.451 4.350 -0.001 0.000 0.321 277 E C 0.408 176.997 176.600 -0.019 0.000 1.388 277 E CA -0.149 56.252 56.400 0.000 0.000 1.508 277 E CB -0.303 29.399 29.700 0.003 0.000 1.250 277 E HN 0.438 nan 8.360 nan 0.000 0.500 278 I N -1.758 118.780 120.570 -0.054 0.000 3.156 278 I HA 0.429 4.598 4.170 -0.001 0.000 0.306 278 I C 0.412 176.391 176.117 -0.229 0.000 1.048 278 I CA -0.925 60.258 61.300 -0.194 0.000 1.207 278 I CB 0.732 38.518 38.000 -0.357 0.000 1.456 278 I HN -0.085 nan 8.210 nan 0.000 0.616 279 V N -0.792 118.870 119.914 -0.420 0.000 3.156 279 V HA 0.441 4.560 4.120 -0.001 0.000 0.310 279 V C 1.049 176.692 176.094 -0.751 0.000 1.234 279 V CA 0.019 62.077 62.300 -0.404 0.000 1.065 279 V CB 0.888 32.631 31.823 -0.134 0.000 1.088 279 V HN 0.996 nan 8.190 nan 0.000 0.451 280 S N 0.620 116.043 115.700 -0.462 0.000 2.370 280 S HA -0.195 4.274 4.470 -0.001 0.000 0.226 280 S C 1.900 176.320 174.600 -0.299 0.000 1.033 280 S CA 1.911 59.891 58.200 -0.367 0.000 1.011 280 S CB -1.119 62.104 63.200 0.038 0.000 0.852 280 S HN 1.877 nan 8.310 nan 0.000 0.457 281 S N 1.807 117.380 115.700 -0.211 0.000 2.507 281 S HA -0.083 4.387 4.470 -0.001 0.000 0.235 281 S C 1.131 175.622 174.600 -0.182 0.000 0.988 281 S CA 0.936 59.042 58.200 -0.157 0.000 0.944 281 S CB -0.579 62.559 63.200 -0.103 0.000 0.762 281 S HN 0.519 nan 8.310 nan 0.000 0.526 282 D N 1.621 121.861 120.400 -0.266 0.000 2.347 282 D HA 0.014 4.653 4.640 -0.001 0.000 0.215 282 D C 1.733 177.901 176.300 -0.220 0.000 0.976 282 D CA 1.043 54.898 54.000 -0.242 0.000 0.884 282 D CB 0.309 40.934 40.800 -0.293 0.000 0.915 282 D HN 0.623 nan 8.370 nan 0.000 0.526 283 V N -2.225 117.542 119.914 -0.244 0.000 3.578 283 V HA 0.189 4.309 4.120 -0.001 0.000 0.290 283 V C 0.647 176.698 176.094 -0.071 0.000 1.376 283 V CA -0.393 61.825 62.300 -0.137 0.000 1.083 283 V CB 0.064 31.813 31.823 -0.123 0.000 0.911 283 V HN -0.257 nan 8.190 nan 0.000 0.433 284 V N 3.029 122.889 119.914 -0.091 0.000 2.529 284 V HA 0.541 4.660 4.120 -0.001 0.000 0.292 284 V C 1.713 177.781 176.094 -0.042 0.000 1.028 284 V CA 1.502 63.764 62.300 -0.063 0.000 1.074 284 V CB -0.187 31.594 31.823 -0.070 0.000 0.958 284 V HN 0.948 nan 8.190 nan 0.000 0.481 285 G N 4.139 112.925 108.800 -0.023 0.000 2.195 285 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.246 285 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.246 285 G C 0.228 175.116 174.900 -0.019 0.000 0.984 285 G CA 0.245 45.334 45.100 -0.019 0.000 0.633 285 G HN 0.934 nan 8.290 nan 0.000 0.525 286 M N 0.871 120.468 119.600 -0.006 0.000 2.240 286 M HA 0.603 5.082 4.480 -0.001 0.000 0.333 286 M C 1.360 177.654 176.300 -0.011 0.000 1.110 286 M CA 1.054 56.347 55.300 -0.011 0.000 1.173 286 M CB 0.966 33.602 32.600 0.060 0.000 1.458 286 M HN 0.414 nan 8.290 nan 0.000 0.458 287 T N -1.172 113.311 114.554 -0.118 0.000 3.054 287 T HA 0.259 4.608 4.350 -0.001 0.000 0.255 287 T C 0.030 174.697 174.700 -0.055 0.000 1.035 287 T CA -0.304 61.736 62.100 -0.101 0.000 0.941 287 T CB -0.578 68.204 68.868 -0.144 0.000 1.026 287 T HN 0.676 nan 8.240 nan 0.000 0.533 288 Y N 1.385 121.742 120.300 0.095 0.000 2.497 288 Y HA 0.415 4.964 4.550 -0.002 0.000 0.334 288 Y C 1.969 177.970 175.900 0.169 0.000 1.199 288 Y CA -0.384 57.801 58.100 0.143 0.000 1.425 288 Y CB 0.646 39.208 38.460 0.170 0.000 1.291 288 Y HN 0.185 nan 8.280 nan 0.000 0.562 289 G N 0.915 109.923 108.800 0.347 0.000 2.534 289 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.217 289 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.217 289 G C 0.103 175.185 174.900 0.303 0.000 1.128 289 G CA 0.662 45.923 45.100 0.269 0.000 0.784 289 G HN 0.443 nan 8.290 nan 0.000 0.542 290 S N -1.115 114.822 115.700 0.394 0.000 2.605 290 S HA 0.415 4.884 4.470 -0.001 0.000 0.279 290 S C -1.961 172.898 174.600 0.432 0.000 1.166 290 S CA -0.688 57.760 58.200 0.413 0.000 0.975 290 S CB 1.186 64.617 63.200 0.386 0.000 1.111 290 S HN 0.219 nan 8.310 nan 0.000 0.465 291 L N 6.062 127.499 121.223 0.355 0.000 2.301 291 L HA 0.626 4.966 4.340 -0.001 0.000 0.278 291 L C -0.799 176.182 176.870 0.185 0.000 1.022 291 L CA -0.459 54.487 54.840 0.176 0.000 0.854 291 L CB 0.301 42.489 42.059 0.216 0.000 1.226 291 L HN 0.699 nan 8.230 nan 0.000 0.429 292 F N 4.294 124.196 119.950 -0.080 0.000 2.571 292 F HA 0.184 4.711 4.527 -0.002 0.000 0.384 292 F C 0.420 176.132 175.800 -0.148 0.000 1.058 292 F CA 0.217 58.178 58.000 -0.066 0.000 1.200 292 F CB 0.363 39.264 39.000 -0.165 0.000 1.077 292 F HN 0.571 nan 8.300 nan 0.000 0.558 293 D N 5.622 125.537 120.400 -0.809 0.000 2.454 293 D HA 0.311 4.951 4.640 -0.001 0.000 0.225 293 D C 0.674 176.584 176.300 -0.651 0.000 1.081 293 D CA -0.040 53.658 54.000 -0.503 0.000 0.864 293 D CB 1.365 42.050 40.800 -0.192 0.000 1.040 293 D HN 0.652 nan 8.370 nan 0.000 0.517 294 A N 2.762 125.334 122.820 -0.415 0.000 2.019 294 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 294 A C 2.013 179.553 177.584 -0.073 0.000 1.164 294 A CA 1.928 53.910 52.037 -0.091 0.000 0.644 294 A CB -0.748 18.251 19.000 -0.002 0.000 0.805 294 A HN 0.634 nan 8.150 nan 0.000 0.449 295 T N -2.486 112.004 114.554 -0.106 0.000 3.007 295 T HA -0.122 4.227 4.350 -0.001 0.000 0.270 295 T C 1.423 176.085 174.700 -0.063 0.000 1.107 295 T CA 1.486 63.555 62.100 -0.053 0.000 1.118 295 T CB -0.304 68.546 68.868 -0.029 0.000 0.889 295 T HN 0.645 nan 8.240 nan 0.000 0.506 296 Q N 0.691 120.416 119.800 -0.126 0.000 2.282 296 Q HA 0.161 4.501 4.340 -0.001 0.000 0.206 296 Q C 0.001 175.936 176.000 -0.108 0.000 0.878 296 Q CA -0.089 55.635 55.803 -0.132 0.000 0.944 296 Q CB 0.467 29.078 28.738 -0.212 0.000 1.100 296 Q HN 0.408 nan 8.270 nan 0.000 0.509 297 T N 2.111 116.626 114.554 -0.065 0.000 2.888 297 T HA 0.210 4.560 4.350 -0.001 0.000 0.301 297 T C 0.000 174.702 174.700 0.002 0.000 1.001 297 T CA 0.423 62.529 62.100 0.011 0.000 1.147 297 T CB 0.532 69.474 68.868 0.125 0.000 0.931 297 T HN 0.110 nan 8.240 nan 0.000 0.541 298 R N 1.589 122.086 120.500 -0.005 0.000 2.673 298 R HA 0.635 4.974 4.340 -0.001 0.000 0.281 298 R C -1.653 174.636 176.300 -0.019 0.000 0.991 298 R CA -0.796 55.297 56.100 -0.012 0.000 0.896 298 R CB 2.294 32.581 30.300 -0.021 0.000 1.201 298 R HN 0.365 nan 8.270 nan 0.000 0.457 299 V N 3.666 123.568 119.914 -0.018 0.000 2.443 299 V HA 0.336 4.455 4.120 -0.001 0.000 0.293 299 V C -0.673 175.409 176.094 -0.019 0.000 1.021 299 V CA -0.753 61.531 62.300 -0.028 0.000 0.848 299 V CB 1.650 33.453 31.823 -0.032 0.000 0.998 299 V HN 0.684 nan 8.190 nan 0.000 0.424 300 M N 5.211 124.799 119.600 -0.020 0.000 2.129 300 M HA 0.631 5.110 4.480 -0.001 0.000 0.348 300 M C -0.465 175.828 176.300 -0.013 0.000 1.116 300 M CA 0.406 55.697 55.300 -0.014 0.000 1.022 300 M CB 1.376 33.967 32.600 -0.014 0.000 1.599 300 M HN 0.469 nan 8.290 nan 0.000 0.449 301 S N 4.119 119.814 115.700 -0.008 0.000 2.552 301 S HA 0.767 5.237 4.470 -0.001 0.000 0.314 301 S C -1.161 173.437 174.600 -0.003 0.000 1.099 301 S CA -0.777 57.420 58.200 -0.006 0.000 1.070 301 S CB 1.437 64.636 63.200 -0.003 0.000 0.998 301 S HN 0.590 nan 8.310 nan 0.000 0.474 302 V N 3.449 123.361 119.914 -0.003 0.000 2.380 302 V HA 0.677 4.796 4.120 -0.001 0.000 0.286 302 V C 0.972 177.067 176.094 0.000 0.000 1.015 302 V CA 0.196 62.495 62.300 -0.001 0.000 0.834 302 V CB 0.327 32.148 31.823 -0.002 0.000 1.009 302 V HN 1.199 nan 8.190 nan 0.000 0.428 303 G N 5.125 113.926 108.800 0.001 0.000 2.622 303 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.307 303 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.307 303 G C 0.426 175.328 174.900 0.003 0.000 1.226 303 G CA 0.757 45.858 45.100 0.003 0.000 0.997 303 G HN 0.616 nan 8.290 nan 0.000 0.551 304 D N 2.013 122.416 120.400 0.004 0.000 2.340 304 D HA 0.137 4.777 4.640 -0.001 0.000 0.220 304 D C 1.242 177.545 176.300 0.005 0.000 1.039 304 D CA 0.441 54.444 54.000 0.006 0.000 0.866 304 D CB 0.055 40.859 40.800 0.007 0.000 0.913 304 D HN 0.428 nan 8.370 nan 0.000 0.523 305 R N 0.933 121.435 120.500 0.002 0.000 2.338 305 R HA 0.463 4.802 4.340 -0.001 0.000 0.317 305 R C -0.061 176.236 176.300 -0.003 0.000 0.968 305 R CA -0.398 55.702 56.100 0.000 0.000 0.849 305 R CB 1.618 31.918 30.300 -0.000 0.000 1.128 305 R HN 0.004 nan 8.270 nan 0.000 0.448 306 Q N 2.664 122.460 119.800 -0.006 0.000 2.353 306 Q HA 0.468 4.808 4.340 -0.001 0.000 0.268 306 Q C -0.859 175.129 176.000 -0.020 0.000 1.045 306 Q CA -0.745 55.050 55.803 -0.014 0.000 0.811 306 Q CB 2.830 31.556 28.738 -0.020 0.000 1.305 306 Q HN 0.376 nan 8.270 nan 0.000 0.447 307 L N 2.193 123.402 121.223 -0.023 0.000 2.317 307 L HA 0.629 4.969 4.340 -0.001 0.000 0.281 307 L C -0.809 176.038 176.870 -0.039 0.000 1.024 307 L CA -1.009 53.815 54.840 -0.027 0.000 0.810 307 L CB 1.764 43.810 42.059 -0.020 0.000 1.240 307 L HN 0.320 nan 8.230 nan 0.000 0.427 308 V N 3.367 123.251 119.914 -0.049 0.000 2.487 308 V HA 0.418 4.537 4.120 -0.001 0.000 0.298 308 V C -0.253 175.817 176.094 -0.040 0.000 1.028 308 V CA -0.785 61.477 62.300 -0.063 0.000 0.860 308 V CB 1.871 33.623 31.823 -0.120 0.000 0.991 308 V HN 0.637 nan 8.190 nan 0.000 0.427 309 K N 4.099 124.482 120.400 -0.028 0.000 2.270 309 K HA 0.860 5.179 4.320 -0.001 0.000 0.255 309 K C -1.146 175.452 176.600 -0.004 0.000 0.936 309 K CA -0.483 55.792 56.287 -0.020 0.000 0.809 309 K CB 2.238 34.719 32.500 -0.031 0.000 1.131 309 K HN 0.639 nan 8.250 nan 0.000 0.427 310 V N -0.902 119.016 119.914 0.007 0.000 3.130 310 V HA 0.958 5.078 4.120 -0.001 0.000 0.310 310 V C -1.317 174.716 176.094 -0.101 0.000 1.158 310 V CA -1.008 61.299 62.300 0.013 0.000 1.029 310 V CB 1.530 33.517 31.823 0.273 0.000 1.057 310 V HN 0.896 nan 8.190 nan 0.000 0.436 311 A N 1.046 123.693 122.820 -0.287 0.000 2.449 311 A HA 1.047 5.366 4.320 -0.001 0.000 0.302 311 A C -0.359 176.949 177.584 -0.460 0.000 1.048 311 A CA -0.250 51.577 52.037 -0.350 0.000 0.708 311 A CB 1.716 20.461 19.000 -0.426 0.000 1.274 311 A HN 2.508 nan 8.150 nan 0.000 0.410 312 A N 1.052 123.705 122.820 -0.279 0.000 2.359 312 A HA 0.676 4.996 4.320 -0.001 0.000 0.303 312 A C -1.215 176.344 177.584 -0.041 0.000 1.066 312 A CA -0.458 51.514 52.037 -0.108 0.000 0.730 312 A CB 0.463 19.572 19.000 0.182 0.000 1.211 312 A HN 0.826 nan 8.150 nan 0.000 0.439 313 W N 1.348 122.714 121.300 0.111 0.000 2.184 313 W HA 0.541 5.201 4.660 -0.000 0.000 0.338 313 W C -0.123 176.601 176.519 0.342 0.000 1.257 313 W CA 0.611 58.051 57.345 0.157 0.000 1.243 313 W CB 0.683 30.169 29.460 0.043 0.000 1.122 313 W HN 0.682 nan 8.180 nan 0.000 0.585 314 Y N -0.633 119.849 120.300 0.303 0.000 2.519 314 Y HA 0.305 4.853 4.550 -0.003 0.000 0.336 314 Y C -1.092 174.892 175.900 0.141 0.000 1.089 314 Y CA -2.548 55.678 58.100 0.210 0.000 1.025 314 Y CB 0.604 39.162 38.460 0.163 0.000 1.318 314 Y HN 0.308 nan 8.280 nan 0.000 0.452 315 D N 2.569 123.053 120.400 0.140 0.000 2.374 315 D HA 0.077 4.717 4.640 -0.001 0.000 0.240 315 D C 0.629 176.960 176.300 0.053 0.000 1.229 315 D CA 0.159 54.163 54.000 0.008 0.000 0.895 315 D CB 0.254 41.077 40.800 0.037 0.000 1.046 315 D HN 0.842 nan 8.370 nan 0.000 0.498 316 N N 2.864 121.487 118.700 -0.128 0.000 2.334 316 N HA -0.219 4.520 4.740 -0.001 0.000 0.187 316 N C 0.962 176.551 175.510 0.132 0.000 1.016 316 N CA 1.126 54.194 53.050 0.031 0.000 0.879 316 N CB 0.109 38.464 38.487 -0.219 0.000 0.965 316 N HN 0.490 nan 8.380 nan 0.000 0.438 317 E N -0.059 120.182 120.200 0.069 0.000 2.022 317 E HA -0.056 4.293 4.350 -0.001 0.000 0.193 317 E C 1.717 178.401 176.600 0.141 0.000 0.969 317 E CA 0.941 57.401 56.400 0.100 0.000 0.834 317 E CB -0.173 29.547 29.700 0.034 0.000 0.798 317 E HN 0.208 nan 8.360 nan 0.000 0.467 318 M N 1.087 120.740 119.600 0.090 0.000 2.229 318 M HA -0.059 4.420 4.480 -0.001 0.000 0.264 318 M C 2.087 178.447 176.300 0.100 0.000 1.063 318 M CA 1.389 56.735 55.300 0.077 0.000 1.114 318 M CB -0.052 32.571 32.600 0.038 0.000 1.387 318 M HN -0.072 nan 8.290 nan 0.000 0.420 319 S N -0.721 115.071 115.700 0.153 0.000 2.348 319 S HA -0.181 4.289 4.470 -0.001 0.000 0.221 319 S C 1.783 176.500 174.600 0.195 0.000 1.033 319 S CA 1.499 59.817 58.200 0.196 0.000 1.010 319 S CB -0.781 62.597 63.200 0.298 0.000 0.891 319 S HN 0.644 nan 8.310 nan 0.000 0.442 320 Y N 2.629 123.015 120.300 0.144 0.000 2.128 320 Y HA -0.225 4.326 4.550 0.002 0.000 0.284 320 Y C 2.592 178.539 175.900 0.078 0.000 1.154 320 Y CA 1.914 60.086 58.100 0.119 0.000 1.149 320 Y CB -0.990 37.550 38.460 0.132 0.000 0.976 320 Y HN 0.198 nan 8.280 nan 0.000 0.505 321 T N 0.476 115.074 114.554 0.073 0.000 2.746 321 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 321 T C 2.122 176.764 174.700 -0.096 0.000 1.039 321 T CA 1.441 63.535 62.100 -0.009 0.000 1.142 321 T CB -0.795 68.116 68.868 0.073 0.000 0.866 321 T HN 0.488 nan 8.240 nan 0.000 0.444 322 A N 1.457 124.239 122.820 -0.063 0.000 1.902 322 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 322 A C 2.409 179.897 177.584 -0.161 0.000 1.181 322 A CA 1.175 53.154 52.037 -0.096 0.000 0.623 322 A CB -0.494 18.473 19.000 -0.055 0.000 0.818 322 A HN 0.333 nan 8.150 nan 0.000 0.443 323 Q N -0.872 118.834 119.800 -0.156 0.000 2.020 323 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 323 Q C 2.159 178.005 176.000 -0.257 0.000 0.982 323 Q CA 1.442 57.142 55.803 -0.173 0.000 0.838 323 Q CB -0.760 27.907 28.738 -0.118 0.000 0.899 323 Q HN 0.567 nan 8.270 nan 0.000 0.423 324 L N 0.349 121.340 121.223 -0.388 0.000 2.021 324 L HA -0.193 4.147 4.340 -0.001 0.000 0.215 324 L C 2.301 179.057 176.870 -0.190 0.000 1.074 324 L CA 1.490 56.141 54.840 -0.315 0.000 0.760 324 L CB -0.568 41.269 42.059 -0.371 0.000 0.889 324 L HN -0.011 nan 8.230 nan 0.000 0.433 325 V N -0.817 118.983 119.914 -0.190 0.000 2.548 325 V HA -0.211 3.909 4.120 -0.001 0.000 0.249 325 V C 2.606 178.555 176.094 -0.242 0.000 1.055 325 V CA 1.641 63.842 62.300 -0.166 0.000 1.065 325 V CB -0.581 31.161 31.823 -0.134 0.000 0.681 325 V HN 0.430 nan 8.190 nan 0.000 0.462 326 R N -0.137 120.128 120.500 -0.392 0.000 2.073 326 R HA -0.150 4.190 4.340 -0.001 0.000 0.234 326 R C 2.442 178.390 176.300 -0.587 0.000 1.134 326 R CA 2.049 57.701 56.100 -0.746 0.000 0.952 326 R CB -0.842 28.611 30.300 -1.412 0.000 0.850 326 R HN 0.448 nan 8.270 nan 0.000 0.433 327 T N 1.847 116.227 114.554 -0.290 0.000 2.684 327 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 327 T C 1.738 176.482 174.700 0.074 0.000 1.036 327 T CA 1.327 63.474 62.100 0.078 0.000 1.148 327 T CB -0.281 68.656 68.868 0.116 0.000 0.863 327 T HN 0.113 nan 8.240 nan 0.000 0.436 328 L N 1.652 122.861 121.223 -0.023 0.000 2.013 328 L HA -0.081 4.259 4.340 -0.001 0.000 0.212 328 L C 2.590 179.452 176.870 -0.013 0.000 1.073 328 L CA 2.238 57.066 54.840 -0.019 0.000 0.753 328 L CB -1.126 40.900 42.059 -0.054 0.000 0.890 328 L HN 0.222 nan 8.230 nan 0.000 0.432 329 A N -1.406 121.385 122.820 -0.048 0.000 1.883 329 A HA -0.302 4.017 4.320 -0.001 0.000 0.217 329 A C 2.327 179.939 177.584 0.047 0.000 1.186 329 A CA 2.030 54.048 52.037 -0.033 0.000 0.624 329 A CB -1.349 17.600 19.000 -0.085 0.000 0.822 329 A HN 0.675 nan 8.150 nan 0.000 0.444 330 Y N -0.249 120.044 120.300 -0.012 0.000 2.114 330 Y HA -0.156 4.394 4.550 -0.001 0.000 0.284 330 Y C 2.090 178.040 175.900 0.082 0.000 1.143 330 Y CA 1.807 59.966 58.100 0.099 0.000 1.135 330 Y CB -0.436 38.192 38.460 0.279 0.000 0.980 330 Y HN 0.241 nan 8.280 nan 0.000 0.499 331 L N 0.612 121.923 121.223 0.147 0.000 2.043 331 L HA -0.228 4.112 4.340 -0.001 0.000 0.212 331 L C 2.413 179.255 176.870 -0.048 0.000 1.075 331 L CA 2.256 57.119 54.840 0.039 0.000 0.752 331 L CB -1.360 40.748 42.059 0.081 0.000 0.891 331 L HN 0.316 nan 8.230 nan 0.000 0.432 332 A N -1.137 121.659 122.820 -0.039 0.000 1.877 332 A HA -0.253 4.066 4.320 -0.001 0.000 0.216 332 A C 2.300 179.835 177.584 -0.081 0.000 1.186 332 A CA 1.716 53.719 52.037 -0.056 0.000 0.620 332 A CB -0.740 18.230 19.000 -0.049 0.000 0.822 332 A HN 0.555 nan 8.150 nan 0.000 0.443 333 E N -0.439 119.700 120.200 -0.101 0.000 2.118 333 E HA -0.128 4.221 4.350 -0.001 0.000 0.195 333 E C 1.830 178.336 176.600 -0.157 0.000 0.992 333 E CA 0.981 57.312 56.400 -0.114 0.000 0.804 333 E CB -0.161 29.477 29.700 -0.103 0.000 0.741 333 E HN 0.622 nan 8.360 nan 0.000 0.458 334 L N -0.328 120.750 121.223 -0.241 0.000 2.313 334 L HA -0.054 4.286 4.340 -0.001 0.000 0.214 334 L C 2.452 179.250 176.870 -0.120 0.000 1.119 334 L CA 0.473 55.179 54.840 -0.223 0.000 0.809 334 L CB -0.114 41.754 42.059 -0.318 0.000 0.933 334 L HN 0.131 nan 8.230 nan 0.000 0.449 335 S N -0.653 114.989 115.700 -0.097 0.000 2.356 335 S HA -0.027 4.443 4.470 -0.001 0.000 0.219 335 S C 0.811 175.381 174.600 -0.050 0.000 1.036 335 S CA 0.188 58.352 58.200 -0.059 0.000 0.965 335 S CB 0.174 63.345 63.200 -0.048 0.000 0.864 335 S HN 0.226 nan 8.310 nan 0.000 0.471 336 K N 0.000 120.368 120.400 -0.054 0.000 2.780 336 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 336 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 336 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543