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 3k9q_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 GTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAELS 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 0.000 176.285 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 A N 0.659 123.461 122.820 -0.029 0.000 2.366 2 A HA 0.543 4.861 4.320 -0.003 0.000 0.250 2 A C -0.451 177.108 177.584 -0.041 0.000 1.099 2 A CA -0.411 51.604 52.037 -0.037 0.000 0.794 2 A CB -0.127 18.848 19.000 -0.042 0.000 1.056 2 A HN 0.603 nan 8.150 nan 0.000 0.499 3 V N 1.411 121.295 119.914 -0.049 0.000 2.655 3 V HA 0.072 4.190 4.120 -0.003 0.000 0.300 3 V C 0.533 176.587 176.094 -0.066 0.000 1.044 3 V CA 0.443 62.709 62.300 -0.057 0.000 1.095 3 V CB 0.565 32.351 31.823 -0.061 0.000 0.952 3 V HN 0.779 nan 8.190 nan 0.000 0.485 4 K N 3.957 124.314 120.400 -0.072 0.000 2.253 4 K HA 0.593 4.912 4.320 -0.003 0.000 0.277 4 K C -1.025 175.501 176.600 -0.123 0.000 1.053 4 K CA -0.361 55.876 56.287 -0.083 0.000 0.892 4 K CB 1.621 34.080 32.500 -0.069 0.000 1.102 4 K HN 0.466 nan 8.250 nan 0.000 0.469 5 V N 2.169 122.007 119.914 -0.127 0.000 2.555 5 V HA 0.627 4.746 4.120 -0.003 0.000 0.302 5 V C -0.454 175.527 176.094 -0.189 0.000 1.038 5 V CA -0.945 61.260 62.300 -0.158 0.000 0.887 5 V CB 1.673 33.431 31.823 -0.107 0.000 0.991 5 V HN 0.867 nan 8.190 nan 0.000 0.434 6 A N 5.287 127.911 122.820 -0.326 0.000 2.342 6 A HA 0.889 5.207 4.320 -0.003 0.000 0.323 6 A C -0.811 176.650 177.584 -0.206 0.000 1.125 6 A CA -0.582 51.242 52.037 -0.354 0.000 0.785 6 A CB 0.895 19.330 19.000 -0.942 0.000 1.221 6 A HN 0.768 nan 8.150 nan 0.000 0.463 7 I N 2.099 122.677 120.570 0.013 0.000 2.336 7 I HA 0.215 4.384 4.170 -0.003 0.000 0.292 7 I C -0.258 175.978 176.117 0.198 0.000 0.991 7 I CA -0.510 60.868 61.300 0.130 0.000 1.227 7 I CB 1.624 39.808 38.000 0.307 0.000 1.366 7 I HN 0.656 nan 8.210 nan 0.000 0.466 8 N N 4.604 123.407 118.700 0.171 0.000 2.437 8 N HA 0.556 5.295 4.740 -0.003 0.000 0.259 8 N C -0.286 175.387 175.510 0.271 0.000 0.983 8 N CA 0.177 53.384 53.050 0.262 0.000 0.937 8 N CB 1.339 39.984 38.487 0.264 0.000 1.122 8 N HN 0.819 nan 8.380 nan 0.000 0.499 9 G N 2.988 111.967 108.800 0.298 0.000 3.110 9 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.506 9 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.506 9 G C -0.515 174.584 174.900 0.332 0.000 1.077 9 G CA -0.717 44.557 45.100 0.291 0.000 0.960 9 G HN 0.521 nan 8.290 nan 0.000 0.434 10 F N 3.573 123.598 119.950 0.126 0.000 2.913 10 F HA 0.485 5.010 4.527 -0.003 0.000 0.306 10 F C 1.309 177.151 175.800 0.070 0.000 1.205 10 F CA -0.026 58.029 58.000 0.092 0.000 1.359 10 F CB -0.207 38.834 39.000 0.067 0.000 1.260 10 F HN 0.603 nan 8.300 nan 0.000 0.545 11 G N 0.756 109.589 108.800 0.056 0.000 2.714 11 G HA2 0.130 4.088 3.960 -0.003 0.000 0.197 11 G HA3 0.130 4.088 3.960 -0.003 0.000 0.197 11 G C 1.156 176.020 174.900 -0.060 0.000 1.449 11 G CA -0.361 44.752 45.100 0.023 0.000 1.065 11 G HN 0.111 nan 8.290 nan 0.000 0.575 12 R N -0.663 119.835 120.500 -0.004 0.000 2.070 12 R HA -0.044 4.295 4.340 -0.003 0.000 0.233 12 R C 2.441 178.742 176.300 0.002 0.000 1.137 12 R CA 0.878 56.970 56.100 -0.013 0.000 0.945 12 R CB -0.950 29.361 30.300 0.018 0.000 0.845 12 R HN 0.401 nan 8.270 nan 0.000 0.430 13 I N 0.109 120.713 120.570 0.057 0.000 2.315 13 I HA -0.080 4.088 4.170 -0.003 0.000 0.248 13 I C 2.423 178.585 176.117 0.075 0.000 1.117 13 I CA 1.379 62.744 61.300 0.108 0.000 1.404 13 I CB -1.862 36.252 38.000 0.191 0.000 1.071 13 I HN 0.201 nan 8.210 nan 0.000 0.419 14 G N 1.169 110.001 108.800 0.053 0.000 2.421 14 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.216 14 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.216 14 G C 1.891 176.729 174.900 -0.103 0.000 1.171 14 G CA 0.324 45.463 45.100 0.065 0.000 0.775 14 G HN 0.327 nan 8.290 nan 0.000 0.543 15 R N -0.227 120.011 120.500 -0.437 0.000 2.115 15 R HA 0.176 4.514 4.340 -0.003 0.000 0.226 15 R C 2.549 178.753 176.300 -0.160 0.000 1.100 15 R CA 0.533 56.228 56.100 -0.676 0.000 0.980 15 R CB -0.365 29.421 30.300 -0.856 0.000 0.875 15 R HN 0.327 nan 8.270 nan 0.000 0.445 16 L N 0.157 121.337 121.223 -0.072 0.000 2.217 16 L HA -0.014 4.324 4.340 -0.003 0.000 0.211 16 L C 2.572 179.475 176.870 0.055 0.000 1.107 16 L CA 0.756 55.606 54.840 0.016 0.000 0.783 16 L CB -0.457 41.616 42.059 0.025 0.000 0.919 16 L HN 0.196 nan 8.230 nan 0.000 0.442 17 A N -0.116 122.744 122.820 0.066 0.000 1.969 17 A HA -0.223 4.096 4.320 -0.003 0.000 0.218 17 A C 2.148 179.785 177.584 0.089 0.000 1.169 17 A CA 1.025 53.101 52.037 0.064 0.000 0.635 17 A CB -0.661 18.384 19.000 0.075 0.000 0.810 17 A HN 0.381 nan 8.150 nan 0.000 0.445 18 F N 0.607 120.576 119.950 0.031 0.000 2.102 18 F HA -0.184 4.341 4.527 -0.003 0.000 0.298 18 F C 2.438 178.273 175.800 0.059 0.000 1.105 18 F CA 1.983 60.035 58.000 0.086 0.000 1.239 18 F CB -0.145 38.974 39.000 0.197 0.000 0.991 18 F HN 0.099 nan 8.300 nan 0.000 0.474 19 R N -0.420 120.231 120.500 0.250 0.000 2.096 19 R HA -0.191 4.147 4.340 -0.003 0.000 0.235 19 R C 2.321 178.677 176.300 0.094 0.000 1.127 19 R CA 1.616 57.866 56.100 0.250 0.000 0.968 19 R CB -0.337 30.115 30.300 0.253 0.000 0.861 19 R HN 0.163 nan 8.270 nan 0.000 0.440 20 R N 0.923 121.439 120.500 0.027 0.000 2.093 20 R HA 0.032 4.370 4.340 -0.003 0.000 0.224 20 R C 1.875 178.131 176.300 -0.073 0.000 1.101 20 R CA 1.077 57.164 56.100 -0.021 0.000 0.979 20 R CB -0.228 30.055 30.300 -0.029 0.000 0.877 20 R HN 0.157 nan 8.270 nan 0.000 0.441 21 I N 0.817 121.315 120.570 -0.120 0.000 2.493 21 I HA -0.234 3.934 4.170 -0.003 0.000 0.254 21 I C 1.569 177.578 176.117 -0.179 0.000 1.160 21 I CA 0.745 61.945 61.300 -0.166 0.000 1.445 21 I CB -0.193 37.678 38.000 -0.215 0.000 1.086 21 I HN 0.192 nan 8.210 nan 0.000 0.433 22 Q N 1.136 120.826 119.800 -0.185 0.000 2.297 22 Q HA -0.193 4.145 4.340 -0.003 0.000 0.208 22 Q C 1.224 177.192 176.000 -0.054 0.000 0.981 22 Q CA 1.179 56.921 55.803 -0.102 0.000 0.876 22 Q CB -0.367 28.397 28.738 0.043 0.000 0.921 22 Q HN 0.707 nan 8.270 nan 0.000 0.446 23 E N -1.018 119.148 120.200 -0.056 0.000 2.736 23 E HA 0.261 4.610 4.350 -0.003 0.000 0.208 23 E C -0.721 175.842 176.600 -0.061 0.000 0.996 23 E CA -0.178 56.192 56.400 -0.050 0.000 1.104 23 E CB 0.526 30.201 29.700 -0.041 0.000 1.111 23 E HN -0.149 nan 8.360 nan 0.000 0.455 24 V N 1.657 121.528 119.914 -0.072 0.000 2.488 24 V HA 0.210 4.329 4.120 -0.003 0.000 0.293 24 V C -0.487 175.566 176.094 -0.068 0.000 1.027 24 V CA -0.855 61.400 62.300 -0.074 0.000 0.862 24 V CB 1.546 33.313 31.823 -0.093 0.000 1.008 24 V HN 0.172 nan 8.190 nan 0.000 0.428 25 E N 2.342 122.510 120.200 -0.053 0.000 2.383 25 E HA 0.519 4.868 4.350 -0.003 0.000 0.264 25 E C 1.247 177.819 176.600 -0.046 0.000 1.050 25 E CA 1.243 57.616 56.400 -0.046 0.000 0.896 25 E CB 0.926 30.606 29.700 -0.034 0.000 0.982 25 E HN 1.010 nan 8.360 nan 0.000 0.424 26 G N 1.760 110.533 108.800 -0.044 0.000 2.199 26 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.254 26 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.254 26 G C -0.100 174.767 174.900 -0.055 0.000 0.982 26 G CA -0.013 45.060 45.100 -0.044 0.000 0.632 26 G HN 0.337 nan 8.290 nan 0.000 0.529 27 L N 0.540 121.723 121.223 -0.067 0.000 2.333 27 L HA 0.691 5.030 4.340 -0.003 0.000 0.280 27 L C -0.178 176.636 176.870 -0.094 0.000 1.004 27 L CA -0.659 54.132 54.840 -0.081 0.000 0.820 27 L CB 1.969 43.972 42.059 -0.092 0.000 1.247 27 L HN 0.126 nan 8.230 nan 0.000 0.416 28 E N 2.127 122.274 120.200 -0.089 0.000 2.234 28 E HA 0.376 4.724 4.350 -0.003 0.000 0.266 28 E C -1.267 175.279 176.600 -0.091 0.000 0.877 28 E CA -0.735 55.609 56.400 -0.094 0.000 0.758 28 E CB 3.124 32.786 29.700 -0.063 0.000 1.170 28 E HN 0.215 nan 8.360 nan 0.000 0.415 29 V N 4.378 124.230 119.914 -0.104 0.000 2.389 29 V HA 0.010 4.128 4.120 -0.003 0.000 0.264 29 V C 1.149 177.253 176.094 0.017 0.000 1.049 29 V CA 0.015 62.304 62.300 -0.019 0.000 0.932 29 V CB 0.781 32.653 31.823 0.081 0.000 1.011 29 V HN 0.662 nan 8.190 nan 0.000 0.475 30 V N 2.208 122.115 119.914 -0.012 0.000 3.471 30 V HA 0.683 4.801 4.120 -0.003 0.000 0.258 30 V C 0.688 176.787 176.094 0.008 0.000 1.192 30 V CA 0.788 63.083 62.300 -0.009 0.000 1.116 30 V CB 0.111 31.929 31.823 -0.007 0.000 0.792 30 V HN 0.817 nan 8.190 nan 0.000 0.459 31 A N -0.634 122.206 122.820 0.034 0.000 2.572 31 A HA 0.852 5.170 4.320 -0.003 0.000 0.295 31 A C -1.261 176.392 177.584 0.114 0.000 1.072 31 A CA -0.474 51.642 52.037 0.133 0.000 0.691 31 A CB 2.388 21.632 19.000 0.406 0.000 1.291 31 A HN 0.414 nan 8.150 nan 0.000 0.404 32 V N 1.390 121.380 119.914 0.127 0.000 2.760 32 V HA 0.575 4.693 4.120 -0.003 0.000 0.309 32 V C -0.872 175.359 176.094 0.229 0.000 1.077 32 V CA -0.611 61.735 62.300 0.077 0.000 0.910 32 V CB 2.306 33.946 31.823 -0.306 0.000 1.008 32 V HN 1.022 nan 8.190 nan 0.000 0.424 33 N N 3.017 121.895 118.700 0.296 0.000 2.238 33 N HA 0.643 5.382 4.740 -0.003 0.000 0.302 33 N C -1.214 174.436 175.510 0.234 0.000 1.072 33 N CA -0.387 52.848 53.050 0.308 0.000 0.792 33 N CB 2.296 41.003 38.487 0.367 0.000 1.425 33 N HN 0.831 nan 8.380 nan 0.000 0.478 34 D N 1.514 122.022 120.400 0.181 0.000 3.376 34 D HA 0.289 4.928 4.640 -0.003 0.000 0.344 34 D C -0.746 175.617 176.300 0.104 0.000 1.428 34 D CA -0.256 53.840 54.000 0.160 0.000 0.949 34 D CB 0.595 41.505 40.800 0.184 0.000 1.451 34 D HN 0.445 nan 8.370 nan 0.000 0.578 35 L N 0.844 122.115 121.223 0.080 0.000 3.122 35 L HA 0.273 4.611 4.340 -0.003 0.000 0.274 35 L C 0.750 177.643 176.870 0.038 0.000 1.222 35 L CA 0.037 54.902 54.840 0.043 0.000 1.028 35 L CB 1.153 43.220 42.059 0.013 0.000 1.386 35 L HN 0.180 nan 8.230 nan 0.000 0.578 36 T N -1.155 113.428 114.554 0.049 0.000 2.676 36 T HA 0.397 4.745 4.350 -0.003 0.000 0.269 36 T C -1.468 173.247 174.700 0.024 0.000 0.952 36 T CA -0.460 61.661 62.100 0.035 0.000 1.040 36 T CB 1.680 70.574 68.868 0.044 0.000 1.352 36 T HN 0.257 nan 8.240 nan 0.000 0.554 37 D N -0.320 120.087 120.400 0.012 0.000 2.494 37 D HA 0.374 5.012 4.640 -0.003 0.000 0.259 37 D C 0.495 176.792 176.300 -0.005 0.000 1.109 37 D CA -0.503 53.497 54.000 0.001 0.000 1.040 37 D CB 0.205 41.002 40.800 -0.005 0.000 1.175 37 D HN 0.378 nan 8.370 nan 0.000 0.584 38 D N -0.592 119.805 120.400 -0.006 0.000 2.144 38 D HA -0.153 4.485 4.640 -0.003 0.000 0.200 38 D C 1.216 177.489 176.300 -0.045 0.000 0.978 38 D CA 1.145 55.142 54.000 -0.004 0.000 0.833 38 D CB -0.146 40.678 40.800 0.041 0.000 0.961 38 D HN 0.560 nan 8.370 nan 0.000 0.470 39 D N 0.136 120.523 120.400 -0.022 0.000 2.126 39 D HA -0.210 4.428 4.640 -0.003 0.000 0.190 39 D C 1.995 178.288 176.300 -0.013 0.000 1.001 39 D CA 1.213 55.203 54.000 -0.018 0.000 0.841 39 D CB -0.083 40.706 40.800 -0.018 0.000 0.949 39 D HN -0.020 nan 8.370 nan 0.000 0.446 40 M N -0.273 119.321 119.600 -0.011 0.000 2.067 40 M HA -0.047 4.431 4.480 -0.003 0.000 0.260 40 M C 1.994 178.310 176.300 0.027 0.000 1.069 40 M CA 1.417 56.729 55.300 0.019 0.000 1.117 40 M CB -0.513 32.099 32.600 0.020 0.000 1.334 40 M HN 0.171 nan 8.290 nan 0.000 0.407 41 L N -0.294 120.907 121.223 -0.036 0.000 1.971 41 L HA -0.248 4.090 4.340 -0.003 0.000 0.215 41 L C 2.587 179.281 176.870 -0.293 0.000 1.072 41 L CA 1.581 56.362 54.840 -0.098 0.000 0.758 41 L CB -1.524 40.388 42.059 -0.245 0.000 0.889 41 L HN 0.465 nan 8.230 nan 0.000 0.433 42 A N -0.631 121.901 122.820 -0.481 0.000 1.917 42 A HA -0.339 3.979 4.320 -0.003 0.000 0.219 42 A C 2.105 179.564 177.584 -0.209 0.000 1.182 42 A CA 2.344 54.089 52.037 -0.488 0.000 0.633 42 A CB -1.008 17.816 19.000 -0.294 0.000 0.819 42 A HN 0.571 nan 8.150 nan 0.000 0.448 43 H N -0.344 118.650 119.070 -0.126 0.000 2.321 43 H HA 0.010 4.564 4.556 -0.003 0.000 0.300 43 H C 1.722 177.067 175.328 0.029 0.000 1.087 43 H CA 2.024 58.080 56.048 0.014 0.000 1.319 43 H CB -0.205 29.595 29.762 0.063 0.000 1.379 43 H HN 0.380 nan 8.280 nan 0.000 0.501 44 L N -0.368 120.890 121.223 0.057 0.000 2.291 44 L HA -0.076 4.262 4.340 -0.003 0.000 0.214 44 L C 2.192 178.977 176.870 -0.142 0.000 1.120 44 L CA 0.301 55.136 54.840 -0.009 0.000 0.799 44 L CB -0.208 41.866 42.059 0.026 0.000 0.925 44 L HN 0.299 nan 8.230 nan 0.000 0.446 45 L N 0.060 121.156 121.223 -0.212 0.000 2.044 45 L HA -0.151 4.188 4.340 -0.003 0.000 0.205 45 L C 2.423 179.117 176.870 -0.294 0.000 1.075 45 L CA 1.811 56.455 54.840 -0.326 0.000 0.747 45 L CB -0.411 41.390 42.059 -0.430 0.000 0.903 45 L HN 0.022 nan 8.230 nan 0.000 0.435 46 K N -1.550 118.646 120.400 -0.340 0.000 2.097 46 K HA -0.103 4.215 4.320 -0.003 0.000 0.206 46 K C -0.435 175.797 176.600 -0.613 0.000 1.049 46 K CA 1.247 57.242 56.287 -0.486 0.000 0.933 46 K CB -0.068 31.936 32.500 -0.827 0.000 0.717 46 K HN 0.218 nan 8.250 nan 0.000 0.442 47 Y N -0.190 120.003 120.300 -0.178 0.000 2.361 47 Y HA 0.320 4.868 4.550 -0.003 0.000 0.337 47 Y C -0.819 175.021 175.900 -0.100 0.000 0.965 47 Y CA -1.718 56.292 58.100 -0.150 0.000 1.091 47 Y CB 1.724 40.025 38.460 -0.265 0.000 1.182 47 Y HN -0.138 nan 8.280 nan 0.000 0.450 48 D N 1.467 121.928 120.400 0.102 0.000 2.736 48 D HA 0.191 4.829 4.640 -0.003 0.000 0.243 48 D C 0.270 176.601 176.300 0.052 0.000 1.304 48 D CA -0.191 53.839 54.000 0.049 0.000 0.934 48 D CB 2.209 43.022 40.800 0.020 0.000 1.382 48 D HN 0.598 nan 8.370 nan 0.000 0.571 49 T N 2.899 117.478 114.554 0.042 0.000 2.684 49 T HA -0.121 4.227 4.350 -0.003 0.000 0.267 49 T C 1.764 176.476 174.700 0.018 0.000 1.036 49 T CA 1.181 63.301 62.100 0.034 0.000 1.148 49 T CB 0.114 69.001 68.868 0.033 0.000 0.863 49 T HN 0.444 nan 8.240 nan 0.000 0.436 50 M N 0.304 119.906 119.600 0.004 0.000 2.545 50 M HA 0.204 4.682 4.480 -0.003 0.000 0.264 50 M C 1.870 178.165 176.300 -0.007 0.000 1.155 50 M CA 0.898 56.191 55.300 -0.011 0.000 1.162 50 M CB -0.513 32.066 32.600 -0.034 0.000 1.330 50 M HN 0.127 nan 8.290 nan 0.000 0.479 51 Q N 0.365 120.166 119.800 0.002 0.000 2.356 51 Q HA 0.353 4.691 4.340 -0.003 0.000 0.205 51 Q C 0.759 176.770 176.000 0.018 0.000 0.901 51 Q CA 0.534 56.341 55.803 0.007 0.000 0.938 51 Q CB 0.606 29.351 28.738 0.012 0.000 1.081 51 Q HN 0.562 nan 8.270 nan 0.000 0.517 52 G N 1.591 110.406 108.800 0.026 0.000 2.707 52 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.686 52 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.686 52 G C -0.936 173.991 174.900 0.046 0.000 1.315 52 G CA -0.864 44.255 45.100 0.032 0.000 0.832 52 G HN 0.207 nan 8.290 nan 0.000 0.573 53 R N -0.707 119.819 120.500 0.043 0.000 2.585 53 R HA 0.270 4.609 4.340 -0.003 0.000 0.275 53 R C 0.608 176.914 176.300 0.011 0.000 1.018 53 R CA -0.092 56.018 56.100 0.016 0.000 1.072 53 R CB 0.215 30.521 30.300 0.010 0.000 0.953 53 R HN 0.506 nan 8.270 nan 0.000 0.419 54 F N 2.399 122.263 119.950 -0.144 0.000 2.529 54 F HA -0.033 4.492 4.527 -0.002 0.000 0.365 54 F C 1.360 177.111 175.800 -0.082 0.000 1.102 54 F CA 0.292 58.233 58.000 -0.098 0.000 1.271 54 F CB 0.878 39.815 39.000 -0.105 0.000 1.120 54 F HN 0.615 nan 8.300 nan 0.000 0.579 55 T N 2.351 116.337 114.554 -0.947 0.000 2.770 55 T HA 0.144 4.493 4.350 -0.003 0.000 0.263 55 T C 1.367 175.721 174.700 -0.576 0.000 1.039 55 T CA 0.607 62.329 62.100 -0.631 0.000 1.142 55 T CB -0.967 67.620 68.868 -0.468 0.000 0.868 55 T HN 0.672 nan 8.240 nan 0.000 0.435 56 G N 0.811 109.088 108.800 -0.872 0.000 2.525 56 G HA2 0.381 4.340 3.960 -0.003 0.000 0.276 56 G HA3 0.381 4.340 3.960 -0.003 0.000 0.276 56 G C -0.604 174.335 174.900 0.064 0.000 1.388 56 G CA -0.704 44.269 45.100 -0.211 0.000 1.050 56 G HN 0.464 nan 8.290 nan 0.000 0.520 57 E N -1.312 118.973 120.200 0.142 0.000 2.227 57 E HA 0.429 4.778 4.350 -0.003 0.000 0.282 57 E C -0.837 175.882 176.600 0.198 0.000 1.015 57 E CA -0.336 56.148 56.400 0.139 0.000 0.823 57 E CB 1.896 31.651 29.700 0.091 0.000 1.081 57 E HN 0.094 nan 8.360 nan 0.000 0.396 58 V N 3.175 123.171 119.914 0.136 0.000 2.487 58 V HA 0.352 4.471 4.120 -0.003 0.000 0.298 58 V C -0.298 175.837 176.094 0.068 0.000 1.028 58 V CA -0.694 61.665 62.300 0.098 0.000 0.860 58 V CB 1.711 33.527 31.823 -0.011 0.000 0.991 58 V HN 0.664 nan 8.190 nan 0.000 0.427 59 E N 2.818 123.077 120.200 0.099 0.000 2.275 59 E HA 0.500 4.849 4.350 -0.003 0.000 0.270 59 E C -1.439 175.225 176.600 0.106 0.000 0.882 59 E CA -0.631 55.818 56.400 0.081 0.000 0.758 59 E CB 2.645 32.388 29.700 0.073 0.000 1.195 59 E HN 0.478 nan 8.360 nan 0.000 0.419 60 V N 4.749 124.708 119.914 0.075 0.000 2.485 60 V HA 0.088 4.207 4.120 -0.003 0.000 0.287 60 V C 0.677 176.809 176.094 0.063 0.000 1.022 60 V CA 0.108 62.458 62.300 0.083 0.000 1.067 60 V CB 0.330 32.180 31.823 0.044 0.000 0.967 60 V HN 0.473 nan 8.190 nan 0.000 0.479 61 V N 1.812 121.762 119.914 0.060 0.000 3.184 61 V HA 0.646 4.765 4.120 -0.003 0.000 0.308 61 V C -0.182 175.908 176.094 -0.006 0.000 1.243 61 V CA -1.191 61.120 62.300 0.019 0.000 1.058 61 V CB 1.712 33.538 31.823 0.005 0.000 1.183 61 V HN 0.625 nan 8.190 nan 0.000 0.471 62 D N 0.402 120.790 120.400 -0.020 0.000 2.417 62 D HA 0.459 5.098 4.640 -0.003 0.000 0.250 62 D C 1.201 177.459 176.300 -0.069 0.000 1.166 62 D CA 1.891 55.870 54.000 -0.035 0.000 0.881 62 D CB 0.517 41.300 40.800 -0.027 0.000 1.164 62 D HN 1.508 nan 8.370 nan 0.000 0.467 63 G N 2.334 111.080 108.800 -0.090 0.000 2.203 63 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.263 63 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.263 63 G C 0.726 175.486 174.900 -0.234 0.000 1.012 63 G CA 0.347 45.348 45.100 -0.165 0.000 0.749 63 G HN 1.136 nan 8.290 nan 0.000 0.512 64 G N -1.301 107.408 108.800 -0.152 0.000 2.553 64 G HA2 0.637 4.596 3.960 -0.003 0.000 0.106 64 G HA3 0.637 4.596 3.960 -0.003 0.000 0.106 64 G C -0.554 174.359 174.900 0.022 0.000 1.126 64 G CA 0.043 45.045 45.100 -0.163 0.000 1.075 64 G HN 1.690 nan 8.290 nan 0.000 0.472 65 F N -0.991 118.876 119.950 -0.139 0.000 2.645 65 F HA 0.896 5.421 4.527 -0.003 0.000 0.310 65 F C -0.568 175.193 175.800 -0.065 0.000 1.102 65 F CA -1.398 56.540 58.000 -0.103 0.000 0.952 65 F CB 1.836 40.757 39.000 -0.131 0.000 1.326 65 F HN 0.539 nan 8.300 nan 0.000 0.456 66 R N 1.707 122.292 120.500 0.143 0.000 2.338 66 R HA 0.768 5.106 4.340 -0.003 0.000 0.317 66 R C -1.969 174.440 176.300 0.181 0.000 0.968 66 R CA -0.715 55.440 56.100 0.091 0.000 0.849 66 R CB 1.812 32.151 30.300 0.066 0.000 1.128 66 R HN 0.742 nan 8.270 nan 0.000 0.448 67 V N 5.001 125.030 119.914 0.190 0.000 2.407 67 V HA 0.199 4.317 4.120 -0.003 0.000 0.291 67 V C -0.110 176.121 176.094 0.229 0.000 1.018 67 V CA -0.930 61.533 62.300 0.271 0.000 0.842 67 V CB 1.345 33.410 31.823 0.403 0.000 0.996 67 V HN 1.027 nan 8.190 nan 0.000 0.426 68 N N 3.997 122.823 118.700 0.210 0.000 2.688 68 N HA -0.228 4.510 4.740 -0.003 0.000 0.258 68 N C 1.179 176.747 175.510 0.096 0.000 1.016 68 N CA 0.518 53.654 53.050 0.142 0.000 0.747 68 N CB -0.642 37.935 38.487 0.149 0.000 0.895 68 N HN 1.423 nan 8.380 nan 0.000 0.543 69 G N -0.755 108.094 108.800 0.082 0.000 2.186 69 G HA2 -0.396 3.563 3.960 -0.003 0.000 0.266 69 G HA3 -0.396 3.563 3.960 -0.003 0.000 0.266 69 G C 0.102 175.029 174.900 0.045 0.000 0.982 69 G CA 1.061 46.193 45.100 0.054 0.000 0.670 69 G HN 0.504 nan 8.290 nan 0.000 0.533 70 K N 0.702 121.138 120.400 0.061 0.000 2.235 70 K HA 0.439 4.757 4.320 -0.003 0.000 0.266 70 K C 0.148 176.755 176.600 0.012 0.000 0.980 70 K CA -0.531 55.779 56.287 0.038 0.000 0.849 70 K CB 1.037 33.565 32.500 0.048 0.000 1.098 70 K HN 0.229 nan 8.250 nan 0.000 0.445 71 E N 2.343 122.528 120.200 -0.026 0.000 2.299 71 E HA 0.076 4.424 4.350 -0.003 0.000 0.272 71 E C -0.912 175.598 176.600 -0.149 0.000 1.043 71 E CA -0.127 56.222 56.400 -0.085 0.000 0.895 71 E CB 0.950 30.609 29.700 -0.069 0.000 1.011 71 E HN 0.201 nan 8.360 nan 0.000 0.432 72 V N 6.025 125.743 119.914 -0.327 0.000 2.370 72 V HA 0.162 4.280 4.120 -0.003 0.000 0.283 72 V C 0.229 176.008 176.094 -0.525 0.000 1.023 72 V CA -0.836 61.185 62.300 -0.466 0.000 0.857 72 V CB 1.440 32.760 31.823 -0.837 0.000 0.985 72 V HN 0.474 nan 8.190 nan 0.000 0.443 73 K N 3.205 123.422 120.400 -0.306 0.000 2.298 73 K HA 0.446 4.764 4.320 -0.003 0.000 0.280 73 K C 0.265 176.600 176.600 -0.441 0.000 1.032 73 K CA 0.058 56.142 56.287 -0.338 0.000 0.958 73 K CB 1.608 34.029 32.500 -0.131 0.000 0.978 73 K HN 0.830 nan 8.250 nan 0.000 0.472 74 S N 2.325 117.645 115.700 -0.633 0.000 2.542 74 S HA 0.785 5.253 4.470 -0.003 0.000 0.293 74 S C -0.794 173.338 174.600 -0.780 0.000 1.089 74 S CA -0.777 57.134 58.200 -0.481 0.000 0.961 74 S CB 0.828 63.909 63.200 -0.198 0.000 1.062 74 S HN 0.370 nan 8.310 nan 0.000 0.483 75 F N 0.395 120.349 119.950 0.006 0.000 2.620 75 F HA 0.689 5.214 4.527 -0.003 0.000 0.320 75 F C 0.748 176.549 175.800 0.001 0.000 1.069 75 F CA -0.943 57.052 58.000 -0.009 0.000 0.953 75 F CB 2.463 41.438 39.000 -0.042 0.000 1.322 75 F HN 0.597 nan 8.300 nan 0.000 0.479 76 S N 0.990 116.800 115.700 0.183 0.000 2.272 76 S HA 0.252 4.720 4.470 -0.003 0.000 0.207 76 S C -1.129 173.514 174.600 0.072 0.000 1.336 76 S CA -0.198 58.061 58.200 0.099 0.000 1.259 76 S CB -0.460 62.773 63.200 0.055 0.000 1.130 76 S HN 0.527 nan 8.310 nan 0.000 0.444 77 E N 2.532 122.772 120.200 0.068 0.000 2.186 77 E HA 0.451 4.799 4.350 -0.003 0.000 0.255 77 E C -1.914 174.688 176.600 0.003 0.000 0.881 77 E CA -2.201 54.202 56.400 0.005 0.000 0.752 77 E CB 1.330 30.990 29.700 -0.066 0.000 1.176 77 E HN 0.147 nan 8.360 nan 0.000 0.421 78 P HA -0.033 nan 4.420 nan 0.000 0.223 78 P C -0.149 177.184 177.300 0.055 0.000 1.151 78 P CA 0.523 63.629 63.100 0.010 0.000 0.787 78 P CB 0.314 31.991 31.700 -0.039 0.000 0.788 79 D N 0.066 120.473 120.400 0.013 0.000 2.441 79 D HA 0.316 4.954 4.640 -0.003 0.000 0.221 79 D C 1.278 177.542 176.300 -0.060 0.000 1.156 79 D CA -0.421 53.595 54.000 0.026 0.000 0.896 79 D CB 0.788 41.581 40.800 -0.012 0.000 1.028 79 D HN -0.104 nan 8.370 nan 0.000 0.509 80 A N 3.010 125.787 122.820 -0.071 0.000 1.986 80 A HA -0.232 4.086 4.320 -0.003 0.000 0.220 80 A C 2.130 179.501 177.584 -0.355 0.000 1.171 80 A CA 2.066 53.886 52.037 -0.362 0.000 0.640 80 A CB -0.656 17.771 19.000 -0.955 0.000 0.811 80 A HN 0.626 nan 8.150 nan 0.000 0.451 81 S N -0.704 114.871 115.700 -0.208 0.000 2.493 81 S HA -0.112 4.356 4.470 -0.003 0.000 0.243 81 S C 1.380 175.860 174.600 -0.200 0.000 0.991 81 S CA 1.466 59.569 58.200 -0.163 0.000 0.957 81 S CB -0.238 62.917 63.200 -0.075 0.000 0.756 81 S HN 0.626 nan 8.310 nan 0.000 0.521 82 K N 0.200 120.451 120.400 -0.249 0.000 2.358 82 K HA 0.351 4.669 4.320 -0.003 0.000 0.200 82 K C -0.116 176.232 176.600 -0.419 0.000 1.030 82 K CA -0.191 55.941 56.287 -0.259 0.000 1.097 82 K CB 0.226 32.617 32.500 -0.181 0.000 0.862 82 K HN 0.394 nan 8.250 nan 0.000 0.534 83 L N 3.166 123.999 121.223 -0.649 0.000 2.439 83 L HA 0.089 4.428 4.340 -0.003 0.000 0.269 83 L C -1.735 174.530 176.870 -1.009 0.000 1.179 83 L CA -1.459 52.716 54.840 -1.108 0.000 0.828 83 L CB 0.204 41.162 42.059 -1.835 0.000 1.106 83 L HN -0.111 nan 8.230 nan 0.000 0.467 84 P HA 0.007 nan 4.420 nan 0.000 0.220 84 P C 0.347 177.585 177.300 -0.103 0.000 1.778 84 P CA 0.098 62.923 63.100 -0.458 0.000 0.912 84 P CB -0.271 31.168 31.700 -0.435 0.000 1.861 85 W N 0.416 121.631 121.300 -0.141 0.000 2.436 85 W HA -0.002 4.655 4.660 -0.004 0.000 0.284 85 W C 2.308 178.797 176.519 -0.051 0.000 1.225 85 W CA -0.082 57.215 57.345 -0.080 0.000 1.271 85 W CB -0.187 29.249 29.460 -0.041 0.000 1.114 85 W HN 0.110 nan 8.180 nan 0.000 0.559 86 K N 0.987 121.493 120.400 0.177 0.000 2.026 86 K HA -0.245 4.073 4.320 -0.003 0.000 0.208 86 K C 1.547 178.192 176.600 0.075 0.000 1.048 86 K CA 2.176 58.521 56.287 0.097 0.000 0.929 86 K CB -0.463 32.067 32.500 0.050 0.000 0.713 86 K HN -0.029 nan 8.250 nan 0.000 0.439 87 D N 0.411 120.845 120.400 0.057 0.000 2.149 87 D HA -0.176 4.462 4.640 -0.003 0.000 0.194 87 D C 1.653 177.999 176.300 0.076 0.000 1.001 87 D CA 1.251 55.282 54.000 0.051 0.000 0.849 87 D CB 0.072 40.892 40.800 0.033 0.000 0.939 87 D HN 0.201 nan 8.370 nan 0.000 0.449 88 L N -0.852 120.443 121.223 0.120 0.000 2.567 88 L HA 0.195 4.534 4.340 -0.003 0.000 0.225 88 L C 0.155 177.070 176.870 0.075 0.000 1.119 88 L CA 0.102 55.018 54.840 0.126 0.000 0.871 88 L CB -0.459 41.728 42.059 0.214 0.000 1.036 88 L HN 0.057 nan 8.230 nan 0.000 0.459 89 N N 0.555 119.294 118.700 0.066 0.000 2.738 89 N HA -0.158 4.580 4.740 -0.003 0.000 0.249 89 N C -0.335 175.169 175.510 -0.011 0.000 1.047 89 N CA -0.019 53.048 53.050 0.028 0.000 0.707 89 N CB -0.718 37.778 38.487 0.015 0.000 0.937 89 N HN 0.098 nan 8.380 nan 0.000 0.545 90 I N 0.747 121.300 120.570 -0.029 0.000 2.587 90 I HA -0.052 4.117 4.170 -0.003 0.000 0.284 90 I C 1.435 177.474 176.117 -0.129 0.000 1.134 90 I CA 0.504 61.713 61.300 -0.151 0.000 1.410 90 I CB 0.468 38.237 38.000 -0.385 0.000 1.392 90 I HN 0.234 nan 8.210 nan 0.000 0.545 91 D N 5.485 125.811 120.400 -0.125 0.000 2.137 91 D HA 0.011 4.649 4.640 -0.003 0.000 0.202 91 D C 0.407 176.634 176.300 -0.121 0.000 0.970 91 D CA 1.324 55.265 54.000 -0.098 0.000 0.837 91 D CB 0.544 41.297 40.800 -0.077 0.000 0.981 91 D HN 0.290 nan 8.370 nan 0.000 0.475 92 V N 0.972 120.782 119.914 -0.173 0.000 2.851 92 V HA 0.243 4.361 4.120 -0.003 0.000 0.307 92 V C -0.249 175.675 176.094 -0.283 0.000 1.129 92 V CA -0.933 61.261 62.300 -0.177 0.000 0.932 92 V CB 2.874 34.628 31.823 -0.116 0.000 1.024 92 V HN -0.276 nan 8.190 nan 0.000 0.426 93 V N 5.011 124.727 119.914 -0.331 0.000 2.439 93 V HA 0.391 4.509 4.120 -0.003 0.000 0.282 93 V C 0.025 175.961 176.094 -0.263 0.000 1.039 93 V CA -0.454 61.580 62.300 -0.443 0.000 0.913 93 V CB 1.713 33.111 31.823 -0.708 0.000 0.983 93 V HN 0.659 nan 8.190 nan 0.000 0.460 94 L N 4.285 125.399 121.223 -0.180 0.000 2.268 94 L HA 0.377 4.715 4.340 -0.003 0.000 0.289 94 L C 0.223 177.073 176.870 -0.032 0.000 1.064 94 L CA -0.373 54.430 54.840 -0.062 0.000 0.824 94 L CB 1.151 43.211 42.059 0.002 0.000 1.202 94 L HN 0.702 nan 8.230 nan 0.000 0.433 95 E N 3.503 123.697 120.200 -0.011 0.000 2.001 95 E HA 0.145 4.493 4.350 -0.003 0.000 0.279 95 E C -0.585 176.113 176.600 0.164 0.000 1.045 95 E CA -0.353 56.083 56.400 0.060 0.000 0.833 95 E CB 0.358 30.105 29.700 0.079 0.000 1.077 95 E HN 0.508 nan 8.360 nan 0.000 0.397 96 C N 3.601 123.018 119.300 0.196 0.000 2.741 96 C HA 0.213 4.671 4.460 -0.003 0.000 0.267 96 C C 1.466 176.605 174.990 0.249 0.000 1.549 96 C CA 0.134 59.280 59.018 0.212 0.000 1.772 96 C CB -1.265 26.590 27.740 0.192 0.000 2.962 96 C HN 0.816 nan 8.230 nan 0.000 0.514 97 T N -3.079 111.669 114.554 0.324 0.000 3.051 97 T HA 0.318 4.666 4.350 -0.003 0.000 0.255 97 T C 1.799 176.762 174.700 0.438 0.000 1.085 97 T CA 1.278 63.618 62.100 0.400 0.000 1.109 97 T CB 0.008 69.184 68.868 0.513 0.000 0.921 97 T HN 1.032 nan 8.240 nan 0.000 0.488 98 G N 0.763 109.748 108.800 0.309 0.000 2.179 98 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.260 98 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.260 98 G C 0.415 175.296 174.900 -0.032 0.000 0.977 98 G CA 0.317 45.493 45.100 0.126 0.000 0.641 98 G HN 0.570 nan 8.290 nan 0.000 0.533 99 F N -0.964 119.068 119.950 0.137 0.000 2.678 99 F HA 0.466 4.996 4.527 0.005 0.000 0.305 99 F C 1.067 176.722 175.800 -0.242 0.000 1.090 99 F CA -0.162 57.811 58.000 -0.045 0.000 1.272 99 F CB 0.599 39.537 39.000 -0.104 0.000 1.060 99 F HN 0.197 nan 8.300 nan 0.000 0.576 100 Y N -0.483 119.949 120.300 0.221 0.000 2.672 100 Y HA 0.128 4.679 4.550 0.001 0.000 0.272 100 Y C 1.019 177.001 175.900 0.137 0.000 1.055 100 Y CA -0.752 57.458 58.100 0.183 0.000 1.151 100 Y CB 0.033 38.639 38.460 0.242 0.000 1.190 100 Y HN -0.116 nan 8.280 nan 0.000 0.574 101 T N -2.626 112.027 114.554 0.164 0.000 3.607 101 T HA 0.293 4.642 4.350 -0.003 0.000 0.225 101 T C -0.466 174.290 174.700 0.094 0.000 0.904 101 T CA -0.164 62.009 62.100 0.122 0.000 0.962 101 T CB -0.382 68.522 68.868 0.061 0.000 1.221 101 T HN 0.345 nan 8.240 nan 0.000 0.641 102 D N -0.521 119.953 120.400 0.124 0.000 2.886 102 D HA 0.246 4.884 4.640 -0.003 0.000 0.216 102 D C 0.795 177.168 176.300 0.121 0.000 1.256 102 D CA -0.830 53.228 54.000 0.097 0.000 0.844 102 D CB 1.715 42.556 40.800 0.068 0.000 1.669 102 D HN 0.002 nan 8.370 nan 0.000 0.513 103 K N 1.800 122.258 120.400 0.097 0.000 2.034 103 K HA -0.213 4.105 4.320 -0.003 0.000 0.214 103 K C 0.729 177.392 176.600 0.106 0.000 1.051 103 K CA 2.033 58.379 56.287 0.099 0.000 0.931 103 K CB -0.003 32.543 32.500 0.075 0.000 0.715 103 K HN 0.480 nan 8.250 nan 0.000 0.446 104 D N 0.297 120.750 120.400 0.089 0.000 2.144 104 D HA -0.125 4.513 4.640 -0.003 0.000 0.199 104 D C 1.809 178.176 176.300 0.112 0.000 0.984 104 D CA 1.124 55.175 54.000 0.085 0.000 0.834 104 D CB 0.032 40.868 40.800 0.061 0.000 0.955 104 D HN 0.305 nan 8.370 nan 0.000 0.465 105 K N 0.569 121.051 120.400 0.137 0.000 2.057 105 K HA 0.016 4.335 4.320 -0.003 0.000 0.206 105 K C 2.097 178.902 176.600 0.342 0.000 1.050 105 K CA 0.927 57.335 56.287 0.202 0.000 0.935 105 K CB -0.036 32.554 32.500 0.149 0.000 0.715 105 K HN -0.013 nan 8.250 nan 0.000 0.439 106 A N 1.153 124.164 122.820 0.318 0.000 2.125 106 A HA -0.210 4.109 4.320 -0.003 0.000 0.219 106 A C 1.996 179.711 177.584 0.219 0.000 1.156 106 A CA 1.310 53.536 52.037 0.316 0.000 0.671 106 A CB -0.383 18.784 19.000 0.278 0.000 0.794 106 A HN 0.233 nan 8.150 nan 0.000 0.459 107 Q N 0.220 120.117 119.800 0.162 0.000 2.248 107 Q HA -0.129 4.210 4.340 -0.003 0.000 0.208 107 Q C 1.941 177.995 176.000 0.090 0.000 0.984 107 Q CA 1.877 57.750 55.803 0.117 0.000 0.875 107 Q CB -0.691 28.102 28.738 0.092 0.000 0.910 107 Q HN 0.606 nan 8.270 nan 0.000 0.433 108 A N -0.115 122.739 122.820 0.057 0.000 1.948 108 A HA -0.264 4.054 4.320 -0.003 0.000 0.220 108 A C 1.822 179.363 177.584 -0.072 0.000 1.177 108 A CA 1.837 53.856 52.037 -0.031 0.000 0.636 108 A CB -0.964 18.005 19.000 -0.052 0.000 0.815 108 A HN 0.588 nan 8.150 nan 0.000 0.449 109 H N -0.355 118.759 119.070 0.074 0.000 2.389 109 H HA -0.070 4.484 4.556 -0.003 0.000 0.299 109 H C 2.144 177.595 175.328 0.205 0.000 1.081 109 H CA 1.590 57.758 56.048 0.200 0.000 1.345 109 H CB -0.212 29.656 29.762 0.176 0.000 1.393 109 H HN 0.425 nan 8.280 nan 0.000 0.520 110 I N 0.932 121.637 120.570 0.224 0.000 2.252 110 I HA -0.174 3.994 4.170 -0.003 0.000 0.245 110 I C 2.082 178.266 176.117 0.112 0.000 1.102 110 I CA 0.980 62.369 61.300 0.148 0.000 1.385 110 I CB -0.909 37.153 38.000 0.103 0.000 1.064 110 I HN 0.211 nan 8.210 nan 0.000 0.414 111 E N 1.429 121.677 120.200 0.081 0.000 2.085 111 E HA -0.163 4.185 4.350 -0.003 0.000 0.194 111 E C 2.251 178.871 176.600 0.034 0.000 0.994 111 E CA 1.463 57.889 56.400 0.043 0.000 0.801 111 E CB -0.203 29.508 29.700 0.019 0.000 0.743 111 E HN 0.493 nan 8.360 nan 0.000 0.453 112 A N -0.155 122.688 122.820 0.039 0.000 2.172 112 A HA 0.100 4.419 4.320 -0.003 0.000 0.216 112 A C 1.820 179.467 177.584 0.104 0.000 1.154 112 A CA 1.276 53.307 52.037 -0.010 0.000 0.701 112 A CB -0.276 18.622 19.000 -0.170 0.000 0.789 112 A HN 0.399 nan 8.150 nan 0.000 0.465 113 G N -2.914 105.990 108.800 0.175 0.000 2.227 113 G HA2 0.218 4.176 3.960 -0.003 0.000 0.168 113 G HA3 0.218 4.176 3.960 -0.003 0.000 0.168 113 G C 0.356 175.358 174.900 0.170 0.000 1.006 113 G CA 0.036 45.230 45.100 0.157 0.000 0.684 113 G HN 1.440 nan 8.290 nan 0.000 0.489 114 A N 0.442 123.398 122.820 0.226 0.000 2.462 114 A HA 0.651 4.969 4.320 -0.003 0.000 0.243 114 A C 1.284 178.888 177.584 0.034 0.000 1.076 114 A CA 1.083 53.152 52.037 0.053 0.000 0.773 114 A CB 0.357 19.312 19.000 -0.077 0.000 1.010 114 A HN 0.352 nan 8.150 nan 0.000 0.493 115 K N 0.559 120.952 120.400 -0.012 0.000 2.167 115 K HA -0.004 4.314 4.320 -0.003 0.000 0.203 115 K C 0.073 176.673 176.600 -0.001 0.000 1.052 115 K CA 1.170 57.456 56.287 -0.002 0.000 0.956 115 K CB 0.000 32.490 32.500 -0.016 0.000 0.735 115 K HN 0.672 nan 8.250 nan 0.000 0.451 116 K N 0.209 120.594 120.400 -0.024 0.000 2.532 116 K HA 0.404 4.723 4.320 -0.003 0.000 0.265 116 K C -1.522 175.053 176.600 -0.042 0.000 0.948 116 K CA -0.710 55.567 56.287 -0.016 0.000 0.842 116 K CB 3.045 35.533 32.500 -0.020 0.000 1.392 116 K HN -0.278 nan 8.250 nan 0.000 0.436 117 V N 2.250 122.158 119.914 -0.011 0.000 2.656 117 V HA 0.438 4.556 4.120 -0.003 0.000 0.307 117 V C -1.304 174.790 176.094 -0.000 0.000 1.051 117 V CA -0.922 61.359 62.300 -0.033 0.000 0.893 117 V CB 1.771 33.614 31.823 0.033 0.000 0.999 117 V HN 0.547 nan 8.190 nan 0.000 0.426 118 L N 6.289 127.503 121.223 -0.016 0.000 2.349 118 L HA 0.677 5.016 4.340 -0.003 0.000 0.278 118 L C -0.661 176.243 176.870 0.057 0.000 0.996 118 L CA 0.050 54.908 54.840 0.030 0.000 0.825 118 L CB 1.343 43.413 42.059 0.019 0.000 1.243 118 L HN 0.549 nan 8.230 nan 0.000 0.412 119 I N 3.560 124.191 120.570 0.102 0.000 2.353 119 I HA 0.297 4.466 4.170 -0.003 0.000 0.293 119 I C 0.697 176.926 176.117 0.186 0.000 0.992 119 I CA -0.399 60.985 61.300 0.141 0.000 1.268 119 I CB 1.833 39.924 38.000 0.151 0.000 1.387 119 I HN 0.776 nan 8.210 nan 0.000 0.478 120 S N 4.429 120.259 115.700 0.216 0.000 2.815 120 S HA 0.665 5.133 4.470 -0.003 0.000 0.254 120 S C 0.050 174.797 174.600 0.245 0.000 1.197 120 S CA -0.386 58.017 58.200 0.338 0.000 1.216 120 S CB -0.289 63.108 63.200 0.327 0.000 0.871 120 S HN 0.769 nan 8.310 nan 0.000 0.473 121 A N 0.708 123.642 122.820 0.191 0.000 2.566 121 A HA 0.751 5.070 4.320 -0.003 0.000 0.290 121 A C -3.334 174.311 177.584 0.100 0.000 1.071 121 A CA -1.565 50.518 52.037 0.076 0.000 0.658 121 A CB 0.045 19.066 19.000 0.035 0.000 1.285 121 A HN 0.258 nan 8.150 nan 0.000 0.427 122 P HA 0.414 nan 4.420 nan 0.000 0.267 122 P C -0.466 176.870 177.300 0.060 0.000 1.200 122 P CA 0.610 63.747 63.100 0.061 0.000 0.772 122 P CB 0.790 32.511 31.700 0.035 0.000 0.855 123 A N 1.104 123.962 122.820 0.064 0.000 2.520 123 A HA 0.640 4.959 4.320 -0.003 0.000 0.298 123 A C -0.173 177.444 177.584 0.054 0.000 1.051 123 A CA -0.447 51.629 52.037 0.066 0.000 0.690 123 A CB 0.821 19.875 19.000 0.091 0.000 1.281 123 A HN 0.520 nan 8.150 nan 0.000 0.402 124 T N -0.322 114.260 114.554 0.046 0.000 2.849 124 T HA 0.785 5.133 4.350 -0.003 0.000 0.284 124 T C 0.733 175.461 174.700 0.046 0.000 1.004 124 T CA 0.375 62.498 62.100 0.039 0.000 1.021 124 T CB 1.228 70.113 68.868 0.028 0.000 1.013 124 T HN 2.691 nan 8.240 nan 0.000 0.527 125 G N 0.650 109.474 108.800 0.040 0.000 2.498 125 G HA2 0.021 3.979 3.960 -0.003 0.000 0.651 125 G HA3 0.021 3.979 3.960 -0.003 0.000 0.651 125 G C -0.970 173.954 174.900 0.040 0.000 1.284 125 G CA -0.332 44.793 45.100 0.042 0.000 0.950 125 G HN 1.003 nan 8.290 nan 0.000 0.511 126 D N 0.567 120.991 120.400 0.040 0.000 2.517 126 D HA 0.502 5.141 4.640 -0.003 0.000 0.220 126 D C 0.269 176.594 176.300 0.042 0.000 1.158 126 D CA 0.062 54.084 54.000 0.037 0.000 0.992 126 D CB -0.517 40.303 40.800 0.032 0.000 1.058 126 D HN 0.993 nan 8.370 nan 0.000 0.516 127 L N -0.415 120.835 121.223 0.045 0.000 2.568 127 L HA 0.627 4.965 4.340 -0.003 0.000 0.257 127 L C -0.560 176.340 176.870 0.050 0.000 1.024 127 L CA -1.171 53.700 54.840 0.051 0.000 0.854 127 L CB 0.849 42.946 42.059 0.062 0.000 1.460 127 L HN -0.215 nan 8.230 nan 0.000 0.409 128 K N -0.051 120.381 120.400 0.054 0.000 2.144 128 K HA 0.680 4.999 4.320 -0.003 0.000 0.270 128 K C -0.731 175.907 176.600 0.063 0.000 1.005 128 K CA -0.471 55.848 56.287 0.053 0.000 0.932 128 K CB 1.138 33.671 32.500 0.055 0.000 1.021 128 K HN 0.722 nan 8.250 nan 0.000 0.462 129 T N 3.298 117.887 114.554 0.058 0.000 2.786 129 T HA 0.404 4.752 4.350 -0.003 0.000 0.283 129 T C -0.481 174.260 174.700 0.068 0.000 0.992 129 T CA -0.649 61.492 62.100 0.069 0.000 0.954 129 T CB 0.473 69.377 68.868 0.061 0.000 0.934 129 T HN 0.250 nan 8.240 nan 0.000 0.440 130 I N 3.935 124.558 120.570 0.089 0.000 2.418 130 I HA 0.379 4.548 4.170 -0.003 0.000 0.287 130 I C -0.263 175.914 176.117 0.100 0.000 1.008 130 I CA -1.020 60.335 61.300 0.092 0.000 1.104 130 I CB 1.653 39.727 38.000 0.122 0.000 1.264 130 I HN 0.310 nan 8.210 nan 0.000 0.438 131 V N 7.068 127.029 119.914 0.079 0.000 2.328 131 V HA 0.264 4.382 4.120 -0.003 0.000 0.278 131 V C 0.078 176.237 176.094 0.109 0.000 1.021 131 V CA -0.760 61.592 62.300 0.086 0.000 0.838 131 V CB 1.161 33.011 31.823 0.046 0.000 0.999 131 V HN 0.490 nan 8.190 nan 0.000 0.447 132 F N 6.128 126.069 119.950 -0.015 0.000 2.623 132 F HA 0.075 4.600 4.527 -0.004 0.000 0.383 132 F C 1.466 177.288 175.800 0.036 0.000 1.077 132 F CA 1.041 59.009 58.000 -0.053 0.000 1.268 132 F CB 0.173 39.058 39.000 -0.192 0.000 1.053 132 F HN 0.751 nan 8.300 nan 0.000 0.571 133 N N 2.116 120.647 118.700 -0.281 0.000 2.909 133 N HA -0.216 4.522 4.740 -0.003 0.000 0.242 133 N C 0.706 176.173 175.510 -0.071 0.000 0.975 133 N CA 1.546 54.531 53.050 -0.107 0.000 0.921 133 N CB -1.164 37.348 38.487 0.041 0.000 1.112 133 N HN 0.708 nan 8.380 nan 0.000 0.581 134 T N -0.680 113.831 114.554 -0.071 0.000 3.085 134 T HA 0.090 4.439 4.350 -0.003 0.000 0.241 134 T C 1.090 175.709 174.700 -0.136 0.000 0.988 134 T CA 0.951 62.991 62.100 -0.099 0.000 1.117 134 T CB 0.219 69.038 68.868 -0.082 0.000 0.978 134 T HN 0.457 nan 8.240 nan 0.000 0.454 135 N N 1.119 119.741 118.700 -0.130 0.000 2.381 135 N HA -0.026 4.713 4.740 -0.003 0.000 0.257 135 N C 0.860 176.265 175.510 -0.174 0.000 1.409 135 N CA -0.203 52.752 53.050 -0.158 0.000 0.836 135 N CB -0.795 37.645 38.487 -0.079 0.000 1.384 135 N HN 0.522 nan 8.380 nan 0.000 0.490 136 H N 0.047 118.944 119.070 -0.289 0.000 2.489 136 H HA 0.013 4.567 4.556 -0.003 0.000 0.293 136 H C 0.542 175.719 175.328 -0.251 0.000 1.066 136 H CA 0.859 56.720 56.048 -0.312 0.000 1.305 136 H CB 0.012 29.414 29.762 -0.599 0.000 1.386 136 H HN 0.325 nan 8.280 nan 0.000 0.551 137 Q N 0.671 120.095 119.800 -0.627 0.000 2.488 137 Q HA -0.053 4.285 4.340 -0.003 0.000 0.211 137 Q C 1.394 177.346 176.000 -0.080 0.000 0.967 137 Q CA 0.573 56.182 55.803 -0.324 0.000 0.926 137 Q CB 0.129 28.635 28.738 -0.386 0.000 0.992 137 Q HN 0.668 nan 8.270 nan 0.000 0.506 138 E N 0.328 120.485 120.200 -0.072 0.000 2.418 138 E HA -0.033 4.316 4.350 -0.003 0.000 0.197 138 E C -0.177 176.451 176.600 0.047 0.000 1.026 138 E CA 0.115 56.508 56.400 -0.012 0.000 0.862 138 E CB 0.202 29.891 29.700 -0.019 0.000 0.799 138 E HN 0.277 nan 8.360 nan 0.000 0.518 139 L N 1.423 122.714 121.223 0.113 0.000 2.331 139 L HA 0.062 4.400 4.340 -0.003 0.000 0.278 139 L C 0.592 177.541 176.870 0.130 0.000 1.106 139 L CA -0.270 54.662 54.840 0.153 0.000 0.824 139 L CB 0.779 42.994 42.059 0.260 0.000 1.142 139 L HN 0.075 nan 8.230 nan 0.000 0.443 140 D N -0.153 120.289 120.400 0.071 0.000 2.474 140 D HA 0.168 4.806 4.640 -0.003 0.000 0.213 140 D C 1.142 177.449 176.300 0.011 0.000 1.120 140 D CA 0.475 54.499 54.000 0.039 0.000 0.836 140 D CB 0.926 41.743 40.800 0.028 0.000 1.019 140 D HN 0.650 nan 8.370 nan 0.000 0.507 141 G N 0.334 109.142 108.800 0.012 0.000 2.195 141 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.224 141 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.224 141 G C 1.077 175.978 174.900 0.002 0.000 0.990 141 G CA 0.520 45.614 45.100 -0.009 0.000 0.639 141 G HN 0.761 nan 8.290 nan 0.000 0.514 142 S N -0.126 115.581 115.700 0.012 0.000 2.575 142 S HA 0.431 4.899 4.470 -0.003 0.000 0.215 142 S C 0.479 175.092 174.600 0.022 0.000 0.966 142 S CA 0.701 58.909 58.200 0.015 0.000 0.911 142 S CB 0.396 63.605 63.200 0.015 0.000 0.780 142 S HN 0.460 nan 8.310 nan 0.000 0.514 143 E N 1.698 121.915 120.200 0.029 0.000 2.331 143 E HA 0.378 4.726 4.350 -0.003 0.000 0.272 143 E C 1.094 177.714 176.600 0.033 0.000 1.036 143 E CA 0.234 56.656 56.400 0.037 0.000 0.864 143 E CB 1.284 31.013 29.700 0.049 0.000 1.035 143 E HN 0.418 nan 8.360 nan 0.000 0.408 144 T N -2.133 112.445 114.554 0.039 0.000 2.978 144 T HA 0.224 4.573 4.350 -0.003 0.000 0.248 144 T C 0.390 175.119 174.700 0.048 0.000 1.018 144 T CA -0.205 61.918 62.100 0.039 0.000 1.026 144 T CB 0.340 69.234 68.868 0.042 0.000 1.032 144 T HN 0.153 nan 8.240 nan 0.000 0.485 145 V N 1.901 121.849 119.914 0.058 0.000 2.525 145 V HA 0.714 4.833 4.120 -0.003 0.000 0.299 145 V C -0.970 175.167 176.094 0.071 0.000 1.034 145 V CA -0.873 61.470 62.300 0.071 0.000 0.863 145 V CB 1.997 33.872 31.823 0.087 0.000 0.999 145 V HN 0.225 nan 8.190 nan 0.000 0.423 146 V N 2.684 122.643 119.914 0.075 0.000 2.876 146 V HA 0.652 4.770 4.120 -0.003 0.000 0.312 146 V C -0.149 176.000 176.094 0.093 0.000 1.085 146 V CA -0.519 61.830 62.300 0.081 0.000 0.945 146 V CB 2.492 34.364 31.823 0.082 0.000 1.017 146 V HN 0.874 nan 8.190 nan 0.000 0.428 147 S N 1.857 117.616 115.700 0.099 0.000 2.451 147 S HA 0.558 5.026 4.470 -0.003 0.000 0.301 147 S C 0.919 175.598 174.600 0.131 0.000 1.116 147 S CA 0.167 58.437 58.200 0.117 0.000 1.093 147 S CB 1.421 64.686 63.200 0.108 0.000 1.017 147 S HN 1.137 nan 8.310 nan 0.000 0.482 148 G N 2.685 111.586 108.800 0.168 0.000 3.262 148 G HA2 0.500 4.459 3.960 -0.003 0.000 0.228 148 G HA3 0.500 4.459 3.960 -0.003 0.000 0.228 148 G C 0.799 175.870 174.900 0.286 0.000 1.197 148 G CA 0.348 45.553 45.100 0.175 0.000 0.819 148 G HN 1.625 nan 8.290 nan 0.000 0.531 149 A N -0.490 122.477 122.820 0.245 0.000 6.226 149 A HA 0.082 4.400 4.320 -0.003 0.000 0.254 149 A C 0.854 178.600 177.584 0.271 0.000 2.160 149 A CA 0.742 52.914 52.037 0.225 0.000 0.705 149 A CB -1.604 17.509 19.000 0.189 0.000 1.036 149 A HN 1.965 nan 8.150 nan 0.000 0.366 150 S N -1.130 114.658 115.700 0.147 0.000 2.718 150 S HA 0.680 5.148 4.470 -0.003 0.000 0.300 150 S C 1.441 176.057 174.600 0.027 0.000 1.117 150 S CA 0.458 58.615 58.200 -0.072 0.000 1.002 150 S CB 1.257 64.438 63.200 -0.031 0.000 1.092 150 S HN 2.407 nan 8.310 nan 0.000 0.542 151 G N 0.831 109.567 108.800 -0.107 0.000 2.476 151 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.218 151 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.218 151 G C 1.168 176.054 174.900 -0.024 0.000 1.164 151 G CA 1.557 46.800 45.100 0.238 0.000 0.768 151 G HN 0.767 nan 8.290 nan 0.000 0.560 152 T N 1.070 115.621 114.554 -0.005 0.000 2.684 152 T HA -0.141 4.207 4.350 -0.003 0.000 0.267 152 T C 2.613 177.188 174.700 -0.208 0.000 1.036 152 T CA 1.868 63.831 62.100 -0.228 0.000 1.148 152 T CB -0.721 68.184 68.868 0.061 0.000 0.863 152 T HN 0.327 nan 8.240 nan 0.000 0.436 153 T N 2.642 117.162 114.554 -0.057 0.000 2.720 153 T HA -0.127 4.222 4.350 -0.003 0.000 0.268 153 T C 1.952 176.629 174.700 -0.039 0.000 1.037 153 T CA 1.050 63.134 62.100 -0.027 0.000 1.144 153 T CB -0.418 68.471 68.868 0.034 0.000 0.864 153 T HN 0.422 nan 8.240 nan 0.000 0.444 154 N N 1.197 119.902 118.700 0.008 0.000 2.289 154 N HA -0.091 4.647 4.740 -0.003 0.000 0.184 154 N C 2.230 177.704 175.510 -0.060 0.000 1.016 154 N CA 1.498 54.564 53.050 0.027 0.000 0.872 154 N CB -0.179 38.397 38.487 0.148 0.000 0.973 154 N HN 0.548 nan 8.380 nan 0.000 0.433 155 S N 0.558 116.106 115.700 -0.253 0.000 2.406 155 S HA -0.046 4.422 4.470 -0.003 0.000 0.228 155 S C 1.914 176.431 174.600 -0.139 0.000 1.020 155 S CA 0.355 58.388 58.200 -0.278 0.000 0.965 155 S CB -0.187 62.494 63.200 -0.865 0.000 0.798 155 S HN 0.181 nan 8.310 nan 0.000 0.488 156 L N 1.565 122.695 121.223 -0.155 0.000 2.168 156 L HA 0.497 4.835 4.340 -0.003 0.000 0.203 156 L C 2.594 179.400 176.870 -0.105 0.000 1.078 156 L CA 1.238 56.019 54.840 -0.098 0.000 0.780 156 L CB -1.190 40.819 42.059 -0.083 0.000 0.939 156 L HN 0.280 nan 8.230 nan 0.000 0.451 157 A N 1.340 124.093 122.820 -0.111 0.000 1.859 157 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 157 A C -0.087 177.374 177.584 -0.205 0.000 1.198 157 A CA 2.270 54.237 52.037 -0.118 0.000 0.629 157 A CB -2.297 16.654 19.000 -0.082 0.000 0.830 157 A HN 0.500 nan 8.150 nan 0.000 0.446 158 P HA -0.047 nan 4.420 nan 0.000 0.221 158 P C 1.517 178.421 177.300 -0.659 0.000 1.150 158 P CA 1.245 63.980 63.100 -0.608 0.000 0.800 158 P CB -0.169 30.901 31.700 -1.050 0.000 0.787 159 V N 0.907 120.552 119.914 -0.448 0.000 2.323 159 V HA -0.153 3.966 4.120 -0.003 0.000 0.244 159 V C 2.832 178.893 176.094 -0.055 0.000 1.041 159 V CA 2.123 64.347 62.300 -0.127 0.000 1.025 159 V CB -1.651 30.239 31.823 0.113 0.000 0.656 159 V HN 0.089 nan 8.190 nan 0.000 0.451 160 A N -0.169 122.610 122.820 -0.067 0.000 1.930 160 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 160 A C 2.333 179.898 177.584 -0.031 0.000 1.175 160 A CA 2.054 54.073 52.037 -0.030 0.000 0.627 160 A CB -0.453 18.526 19.000 -0.034 0.000 0.815 160 A HN 0.514 nan 8.150 nan 0.000 0.443 161 K N -0.294 120.061 120.400 -0.076 0.000 2.057 161 K HA -0.089 4.229 4.320 -0.003 0.000 0.207 161 K C 1.792 178.371 176.600 -0.034 0.000 1.049 161 K CA 1.608 57.856 56.287 -0.065 0.000 0.931 161 K CB -0.227 32.213 32.500 -0.099 0.000 0.714 161 K HN 0.225 nan 8.250 nan 0.000 0.440 162 V N 1.697 121.592 119.914 -0.030 0.000 2.358 162 V HA -0.229 3.890 4.120 -0.003 0.000 0.246 162 V C 2.314 178.484 176.094 0.128 0.000 1.047 162 V CA 1.428 63.745 62.300 0.028 0.000 1.035 162 V CB -0.306 31.547 31.823 0.050 0.000 0.658 162 V HN 0.324 nan 8.190 nan 0.000 0.452 163 L N 0.326 121.642 121.223 0.155 0.000 2.013 163 L HA -0.270 4.068 4.340 -0.003 0.000 0.212 163 L C 2.446 179.454 176.870 0.231 0.000 1.073 163 L CA 2.366 57.358 54.840 0.255 0.000 0.753 163 L CB -0.723 41.402 42.059 0.109 0.000 0.890 163 L HN 0.443 nan 8.230 nan 0.000 0.432 164 N N -0.310 118.450 118.700 0.101 0.000 2.135 164 N HA -0.182 4.556 4.740 -0.003 0.000 0.186 164 N C 1.506 177.033 175.510 0.028 0.000 1.027 164 N CA 1.460 54.547 53.050 0.062 0.000 0.849 164 N CB -0.028 38.472 38.487 0.021 0.000 1.002 164 N HN 0.180 nan 8.380 nan 0.000 0.425 165 D N -0.197 120.199 120.400 -0.006 0.000 2.144 165 D HA -0.096 4.543 4.640 -0.003 0.000 0.200 165 D C 0.717 176.948 176.300 -0.115 0.000 0.978 165 D CA 1.084 55.053 54.000 -0.053 0.000 0.833 165 D CB -0.205 40.559 40.800 -0.061 0.000 0.961 165 D HN 0.384 nan 8.370 nan 0.000 0.470 166 D N -1.782 118.512 120.400 -0.177 0.000 2.366 166 D HA 0.092 4.730 4.640 -0.003 0.000 0.205 166 D C 0.903 176.709 176.300 -0.824 0.000 1.022 166 D CA 0.241 53.935 54.000 -0.511 0.000 0.868 166 D CB 0.248 40.620 40.800 -0.715 0.000 0.953 166 D HN 0.190 nan 8.370 nan 0.000 0.514 167 F N -0.613 119.328 119.950 -0.015 0.000 2.834 167 F HA 0.342 4.867 4.527 -0.003 0.000 0.332 167 F C 0.927 176.722 175.800 -0.008 0.000 1.056 167 F CA 0.008 58.003 58.000 -0.009 0.000 1.178 167 F CB 0.826 39.824 39.000 -0.004 0.000 1.037 167 F HN -0.133 nan 8.300 nan 0.000 0.580 168 G N 2.653 111.533 108.800 0.134 0.000 3.316 168 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.445 168 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.445 168 G C -0.890 174.064 174.900 0.090 0.000 1.002 168 G CA -0.725 44.423 45.100 0.080 0.000 0.818 168 G HN 0.212 nan 8.290 nan 0.000 0.404 169 L N 3.982 125.245 121.223 0.067 0.000 2.361 169 L HA 0.525 4.864 4.340 -0.003 0.000 0.278 169 L C 1.350 178.238 176.870 0.031 0.000 1.113 169 L CA 0.222 55.091 54.840 0.049 0.000 0.849 169 L CB 1.357 43.437 42.059 0.036 0.000 1.155 169 L HN 0.410 nan 8.230 nan 0.000 0.452 170 V N 4.009 123.938 119.914 0.027 0.000 2.300 170 V HA 0.102 4.221 4.120 -0.003 0.000 0.241 170 V C 0.560 176.660 176.094 0.011 0.000 1.034 170 V CA 1.347 63.658 62.300 0.017 0.000 1.021 170 V CB -0.592 31.241 31.823 0.015 0.000 0.662 170 V HN 0.956 nan 8.190 nan 0.000 0.458 171 E N -1.349 118.856 120.200 0.008 0.000 2.409 171 E HA 0.580 4.928 4.350 -0.003 0.000 0.280 171 E C -0.696 175.905 176.600 0.002 0.000 1.079 171 E CA -0.397 56.005 56.400 0.004 0.000 0.840 171 E CB 1.688 31.390 29.700 0.002 0.000 1.309 171 E HN 0.262 nan 8.360 nan 0.000 0.447 172 G N 0.472 109.272 108.800 -0.000 0.000 2.623 172 G HA2 0.564 4.522 3.960 -0.003 0.000 0.290 172 G HA3 0.564 4.522 3.960 -0.003 0.000 0.290 172 G C -1.724 173.174 174.900 -0.004 0.000 1.437 172 G CA -0.908 44.190 45.100 -0.003 0.000 0.798 172 G HN 0.367 nan 8.290 nan 0.000 0.488 173 L N 0.610 121.830 121.223 -0.006 0.000 2.381 173 L HA 0.700 5.039 4.340 -0.003 0.000 0.268 173 L C -0.219 176.647 176.870 -0.007 0.000 0.997 173 L CA -0.792 54.045 54.840 -0.006 0.000 0.818 173 L CB 2.504 44.559 42.059 -0.006 0.000 1.310 173 L HN 0.578 nan 8.230 nan 0.000 0.416 174 M N 1.745 121.342 119.600 -0.004 0.000 2.383 174 M HA 0.538 5.016 4.480 -0.003 0.000 0.325 174 M C -1.323 174.977 176.300 0.000 0.000 1.092 174 M CA -0.081 55.217 55.300 -0.003 0.000 0.961 174 M CB 2.042 34.642 32.600 0.001 0.000 1.672 174 M HN 0.521 nan 8.290 nan 0.000 0.438 175 T N 2.381 116.934 114.554 -0.002 0.000 2.812 175 T HA 0.326 4.674 4.350 -0.003 0.000 0.282 175 T C -0.758 173.955 174.700 0.022 0.000 0.990 175 T CA -0.392 61.713 62.100 0.008 0.000 0.960 175 T CB 1.513 70.379 68.868 -0.003 0.000 0.948 175 T HN 0.697 nan 8.240 nan 0.000 0.438 176 T N 3.704 118.297 114.554 0.065 0.000 2.743 176 T HA 0.505 4.854 4.350 -0.003 0.000 0.292 176 T C -0.122 174.647 174.700 0.115 0.000 0.972 176 T CA -0.653 61.519 62.100 0.120 0.000 0.967 176 T CB -0.380 68.638 68.868 0.250 0.000 0.926 176 T HN 0.339 nan 8.240 nan 0.000 0.459 177 I N 6.862 127.464 120.570 0.054 0.000 2.363 177 I HA 0.287 4.455 4.170 -0.003 0.000 0.292 177 I C 0.582 176.743 176.117 0.073 0.000 1.075 177 I CA -0.156 61.174 61.300 0.051 0.000 1.333 177 I CB 0.144 38.143 38.000 -0.003 0.000 1.415 177 I HN 0.545 nan 8.210 nan 0.000 0.502 178 H N 5.735 124.807 119.070 0.004 0.000 2.538 178 H HA 0.686 5.243 4.556 0.002 0.000 0.353 178 H C -0.521 174.799 175.328 -0.014 0.000 1.109 178 H CA -0.917 55.118 56.048 -0.020 0.000 1.192 178 H CB 1.955 31.730 29.762 0.023 0.000 1.555 178 H HN 0.661 nan 8.280 nan 0.000 0.518 179 A N 4.105 126.983 122.820 0.096 0.000 2.492 179 A HA 0.173 4.491 4.320 -0.003 0.000 0.236 179 A C -0.469 177.241 177.584 0.211 0.000 1.078 179 A CA -0.128 51.947 52.037 0.064 0.000 0.773 179 A CB -0.422 18.495 19.000 -0.138 0.000 1.023 179 A HN 0.665 nan 8.150 nan 0.000 0.504 180 Y N 0.208 120.575 120.300 0.113 0.000 2.326 180 Y HA 0.566 5.113 4.550 -0.004 0.000 0.333 180 Y C 0.704 176.650 175.900 0.076 0.000 1.240 180 Y CA -0.300 57.844 58.100 0.073 0.000 1.365 180 Y CB 0.204 38.688 38.460 0.040 0.000 1.289 180 Y HN 0.763 nan 8.280 nan 0.000 0.548 181 T N -1.889 112.790 114.554 0.208 0.000 2.773 181 T HA 0.518 4.866 4.350 -0.003 0.000 0.278 181 T C 1.055 175.861 174.700 0.177 0.000 1.011 181 T CA -0.564 61.612 62.100 0.126 0.000 1.014 181 T CB 1.130 70.043 68.868 0.074 0.000 1.293 181 T HN 0.876 nan 8.240 nan 0.000 0.554 182 G N -0.707 108.170 108.800 0.129 0.000 2.559 182 G HA2 -0.027 3.932 3.960 -0.003 0.000 0.216 182 G HA3 -0.027 3.932 3.960 -0.003 0.000 0.216 182 G C 0.804 175.782 174.900 0.130 0.000 1.126 182 G CA 0.399 45.579 45.100 0.133 0.000 0.778 182 G HN 0.792 nan 8.290 nan 0.000 0.543 183 D N -0.451 120.022 120.400 0.122 0.000 2.349 183 D HA 0.113 4.751 4.640 -0.003 0.000 0.224 183 D C 1.108 177.535 176.300 0.211 0.000 1.029 183 D CA 0.131 54.221 54.000 0.150 0.000 0.879 183 D CB 0.198 41.068 40.800 0.117 0.000 0.906 183 D HN 0.320 nan 8.370 nan 0.000 0.528 184 Q N 0.173 120.065 119.800 0.152 0.000 2.235 184 Q HA 0.320 4.659 4.340 -0.003 0.000 0.256 184 Q C -0.480 175.588 176.000 0.114 0.000 0.951 184 Q CA -0.915 54.959 55.803 0.119 0.000 0.890 184 Q CB 1.231 30.014 28.738 0.075 0.000 1.279 184 Q HN 0.039 nan 8.270 nan 0.000 0.444 185 N N 0.384 119.145 118.700 0.101 0.000 2.508 185 N HA 0.051 4.789 4.740 -0.003 0.000 0.264 185 N C 0.528 176.041 175.510 0.005 0.000 1.216 185 N CA 0.164 53.253 53.050 0.065 0.000 0.943 185 N CB 0.952 39.481 38.487 0.071 0.000 1.113 185 N HN 0.541 nan 8.380 nan 0.000 0.447 186 T N 0.457 115.011 114.554 0.001 0.000 2.777 186 T HA -0.061 4.288 4.350 -0.003 0.000 0.266 186 T C 0.547 175.221 174.700 -0.044 0.000 1.040 186 T CA 1.225 63.305 62.100 -0.033 0.000 1.141 186 T CB 0.085 68.948 68.868 -0.009 0.000 0.868 186 T HN 0.397 nan 8.240 nan 0.000 0.444 187 Q N 1.202 120.991 119.800 -0.019 0.000 2.387 187 Q HA 0.291 4.629 4.340 -0.003 0.000 0.273 187 Q C -1.248 174.748 176.000 -0.007 0.000 1.089 187 Q CA -0.713 55.079 55.803 -0.018 0.000 0.824 187 Q CB 1.346 30.078 28.738 -0.011 0.000 1.367 187 Q HN 0.190 nan 8.270 nan 0.000 0.443 188 D N 1.591 121.985 120.400 -0.010 0.000 2.661 188 D HA 0.200 4.838 4.640 -0.003 0.000 0.244 188 D C -0.603 175.703 176.300 0.010 0.000 1.196 188 D CA 0.898 54.898 54.000 -0.001 0.000 0.881 188 D CB 0.139 40.937 40.800 -0.005 0.000 1.141 188 D HN 0.554 nan 8.370 nan 0.000 0.530 189 A N 3.733 126.568 122.820 0.026 0.000 2.612 189 A HA 0.619 4.938 4.320 -0.003 0.000 0.293 189 A C -2.788 174.826 177.584 0.050 0.000 1.075 189 A CA -1.466 50.590 52.037 0.030 0.000 0.680 189 A CB 1.205 20.221 19.000 0.027 0.000 1.279 189 A HN 0.205 nan 8.150 nan 0.000 0.411 190 P HA 0.032 nan 4.420 nan 0.000 0.263 190 P C -0.822 176.519 177.300 0.068 0.000 1.175 190 P CA 0.664 63.793 63.100 0.049 0.000 0.761 190 P CB 0.090 31.803 31.700 0.023 0.000 0.794 191 H N 3.656 122.728 119.070 0.003 0.000 2.488 191 H HA 0.219 4.769 4.556 -0.009 0.000 0.322 191 H C 1.351 176.682 175.328 0.006 0.000 1.078 191 H CA -0.542 55.509 56.048 0.004 0.000 1.260 191 H CB 0.835 30.596 29.762 -0.002 0.000 1.425 191 H HN 0.333 nan 8.280 nan 0.000 0.471 192 R N 3.004 123.197 120.500 -0.511 0.000 2.159 192 R HA -0.197 4.141 4.340 -0.003 0.000 0.252 192 R C 1.062 177.267 176.300 -0.158 0.000 1.144 192 R CA 2.158 58.077 56.100 -0.301 0.000 0.961 192 R CB 0.200 30.292 30.300 -0.346 0.000 0.877 192 R HN 0.528 nan 8.270 nan 0.000 0.444 193 K N -1.540 118.794 120.400 -0.110 0.000 2.410 193 K HA 0.139 4.457 4.320 -0.003 0.000 0.200 193 K C 0.456 177.154 176.600 0.164 0.000 1.023 193 K CA 0.486 56.826 56.287 0.089 0.000 1.149 193 K CB 1.129 33.708 32.500 0.130 0.000 0.859 193 K HN 0.449 nan 8.250 nan 0.000 0.514 194 G N 1.803 110.720 108.800 0.196 0.000 2.148 194 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.254 194 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.254 194 G C -0.340 174.614 174.900 0.091 0.000 0.981 194 G CA 0.234 45.405 45.100 0.118 0.000 0.670 194 G HN 0.425 nan 8.290 nan 0.000 0.528 195 D N 0.550 121.009 120.400 0.099 0.000 2.336 195 D HA 0.271 4.910 4.640 -0.003 0.000 0.249 195 D C 1.516 177.753 176.300 -0.104 0.000 1.213 195 D CA -0.246 53.707 54.000 -0.078 0.000 0.870 195 D CB 0.424 41.080 40.800 -0.238 0.000 1.076 195 D HN 0.353 nan 8.370 nan 0.000 0.483 196 K N 2.626 122.996 120.400 -0.051 0.000 2.442 196 K HA -0.065 4.253 4.320 -0.003 0.000 0.198 196 K C 1.605 178.169 176.600 -0.060 0.000 1.042 196 K CA 0.643 56.910 56.287 -0.034 0.000 0.958 196 K CB 0.610 33.099 32.500 -0.019 0.000 0.766 196 K HN 0.324 nan 8.250 nan 0.000 0.474 197 R N -0.100 120.340 120.500 -0.100 0.000 2.103 197 R HA 0.133 4.471 4.340 -0.003 0.000 0.212 197 R C 2.009 178.227 176.300 -0.137 0.000 1.107 197 R CA 0.236 56.279 56.100 -0.096 0.000 1.025 197 R CB 0.117 30.369 30.300 -0.079 0.000 0.929 197 R HN -0.017 nan 8.270 nan 0.000 0.456 198 R N 0.586 120.935 120.500 -0.250 0.000 2.293 198 R HA -0.002 4.337 4.340 -0.003 0.000 0.219 198 R C 1.883 178.040 176.300 -0.239 0.000 1.091 198 R CA 0.863 56.763 56.100 -0.333 0.000 1.004 198 R CB -0.069 29.861 30.300 -0.618 0.000 0.865 198 R HN 0.178 nan 8.270 nan 0.000 0.469 199 A N 1.077 123.805 122.820 -0.153 0.000 2.067 199 A HA -0.064 4.255 4.320 -0.003 0.000 0.219 199 A C 0.763 178.355 177.584 0.013 0.000 1.158 199 A CA 0.766 52.820 52.037 0.028 0.000 0.661 199 A CB -0.015 19.014 19.000 0.049 0.000 0.801 199 A HN 0.032 nan 8.150 nan 0.000 0.452 200 R N -0.399 120.086 120.500 -0.026 0.000 2.560 200 R HA 0.462 4.800 4.340 -0.003 0.000 0.270 200 R C 0.339 176.615 176.300 -0.040 0.000 1.074 200 R CA 0.147 56.231 56.100 -0.028 0.000 1.140 200 R CB -0.216 30.063 30.300 -0.036 0.000 1.073 200 R HN 0.222 nan 8.270 nan 0.000 0.527 201 A N 1.742 124.534 122.820 -0.047 0.000 2.532 201 A HA 0.124 4.442 4.320 -0.003 0.000 0.269 201 A C 1.452 178.962 177.584 -0.123 0.000 1.079 201 A CA 0.801 52.792 52.037 -0.077 0.000 0.800 201 A CB -0.319 18.640 19.000 -0.068 0.000 1.000 201 A HN 0.830 nan 8.150 nan 0.000 0.522 202 A N 3.214 125.923 122.820 -0.184 0.000 1.933 202 A HA 0.138 4.456 4.320 -0.003 0.000 0.218 202 A C 2.037 179.344 177.584 -0.462 0.000 1.175 202 A CA 1.937 53.798 52.037 -0.293 0.000 0.628 202 A CB -0.357 18.424 19.000 -0.365 0.000 0.814 202 A HN 1.800 nan 8.150 nan 0.000 0.444 203 A N -1.280 121.243 122.820 -0.496 0.000 2.379 203 A HA 0.333 4.652 4.320 -0.003 0.000 0.236 203 A C 0.962 178.450 177.584 -0.159 0.000 1.272 203 A CA 0.286 52.062 52.037 -0.435 0.000 0.886 203 A CB 0.073 18.830 19.000 -0.405 0.000 0.962 203 A HN 0.313 nan 8.150 nan 0.000 0.504 204 E N -0.411 119.715 120.200 -0.123 0.000 2.676 204 E HA 0.162 4.510 4.350 -0.003 0.000 0.222 204 E C -0.961 175.616 176.600 -0.040 0.000 0.968 204 E CA 0.035 56.398 56.400 -0.062 0.000 1.090 204 E CB 0.180 29.847 29.700 -0.056 0.000 1.066 204 E HN 0.675 nan 8.360 nan 0.000 0.496 205 N N -0.039 118.637 118.700 -0.040 0.000 2.416 205 N HA 0.440 5.179 4.740 -0.003 0.000 0.276 205 N C -1.012 174.497 175.510 -0.002 0.000 1.261 205 N CA -0.581 52.457 53.050 -0.021 0.000 0.790 205 N CB 2.255 40.725 38.487 -0.029 0.000 1.554 205 N HN -0.158 nan 8.380 nan 0.000 0.481 206 I N 1.879 122.451 120.570 0.004 0.000 2.325 206 I HA 0.361 4.529 4.170 -0.003 0.000 0.291 206 I C -0.621 175.497 176.117 0.002 0.000 1.019 206 I CA -0.204 61.103 61.300 0.013 0.000 1.302 206 I CB 0.469 38.476 38.000 0.012 0.000 1.401 206 I HN 0.306 nan 8.210 nan 0.000 0.485 207 I N 8.767 129.340 120.570 0.004 0.000 2.420 207 I HA 0.323 4.491 4.170 -0.003 0.000 0.282 207 I C -2.405 173.703 176.117 -0.014 0.000 1.019 207 I CA -2.077 59.216 61.300 -0.012 0.000 1.130 207 I CB 1.577 39.564 38.000 -0.023 0.000 1.262 207 I HN 0.227 nan 8.210 nan 0.000 0.454 208 P HA 0.153 nan 4.420 nan 0.000 0.269 208 P C -0.861 176.419 177.300 -0.033 0.000 1.209 208 P CA -0.094 62.995 63.100 -0.018 0.000 0.776 208 P CB 0.636 32.326 31.700 -0.017 0.000 0.876 209 N N -0.397 118.283 118.700 -0.033 0.000 2.859 209 N HA 0.207 4.945 4.740 -0.003 0.000 0.250 209 N C -1.016 174.470 175.510 -0.040 0.000 1.341 209 N CA -0.428 52.593 53.050 -0.049 0.000 0.881 209 N CB 1.619 40.062 38.487 -0.073 0.000 1.516 209 N HN 0.397 nan 8.380 nan 0.000 0.503 210 S N 0.012 115.686 115.700 -0.044 0.000 2.632 210 S HA 0.543 5.012 4.470 -0.003 0.000 0.267 210 S C -0.058 174.521 174.600 -0.034 0.000 1.276 210 S CA -0.126 58.055 58.200 -0.032 0.000 0.998 210 S CB 1.741 64.924 63.200 -0.028 0.000 0.953 210 S HN 0.539 nan 8.310 nan 0.000 0.547 211 T N -0.391 114.152 114.554 -0.019 0.000 3.097 211 T HA 0.527 4.876 4.350 -0.003 0.000 0.332 211 T C 0.763 175.460 174.700 -0.004 0.000 1.269 211 T CA -0.108 61.984 62.100 -0.013 0.000 1.076 211 T CB 0.845 69.714 68.868 0.001 0.000 1.209 211 T HN 0.924 nan 8.240 nan 0.000 0.474 212 G N 1.657 110.456 108.800 -0.003 0.000 2.744 212 G HA2 0.297 4.255 3.960 -0.003 0.000 0.211 212 G HA3 0.297 4.255 3.960 -0.003 0.000 0.211 212 G C 1.665 176.568 174.900 0.005 0.000 1.143 212 G CA 0.849 45.949 45.100 0.001 0.000 0.788 212 G HN 1.079 nan 8.290 nan 0.000 0.534 213 A N 1.364 124.188 122.820 0.008 0.000 1.896 213 A HA 0.007 4.325 4.320 -0.003 0.000 0.220 213 A C 2.755 180.339 177.584 -0.001 0.000 1.206 213 A CA 2.707 54.748 52.037 0.006 0.000 0.647 213 A CB -0.800 18.204 19.000 0.006 0.000 0.828 213 A HN 0.784 nan 8.150 nan 0.000 0.455 214 A N -1.309 121.511 122.820 -0.000 0.000 1.878 214 A HA 0.024 4.342 4.320 -0.003 0.000 0.213 214 A C 2.100 179.683 177.584 -0.002 0.000 1.192 214 A CA 1.690 53.725 52.037 -0.004 0.000 0.619 214 A CB -0.378 18.621 19.000 -0.002 0.000 0.837 214 A HN 0.504 nan 8.150 nan 0.000 0.446 215 K N -0.180 120.220 120.400 -0.000 0.000 2.063 215 K HA -0.074 4.244 4.320 -0.003 0.000 0.208 215 K C 1.556 178.157 176.600 0.002 0.000 1.048 215 K CA 1.339 57.626 56.287 0.001 0.000 0.928 215 K CB -0.227 32.274 32.500 0.000 0.000 0.713 215 K HN 0.388 nan 8.250 nan 0.000 0.442 216 A N 0.211 123.034 122.820 0.004 0.000 2.337 216 A HA 0.088 4.407 4.320 -0.003 0.000 0.227 216 A C 1.468 179.055 177.584 0.006 0.000 1.259 216 A CA -0.081 51.960 52.037 0.007 0.000 0.870 216 A CB -0.267 18.740 19.000 0.012 0.000 0.927 216 A HN 0.326 nan 8.150 nan 0.000 0.497 217 I N 0.306 120.876 120.570 0.001 0.000 2.423 217 I HA -0.148 4.020 4.170 -0.003 0.000 0.254 217 I C 2.164 178.278 176.117 -0.005 0.000 1.151 217 I CA 1.365 62.662 61.300 -0.004 0.000 1.421 217 I CB -0.350 37.644 38.000 -0.011 0.000 1.079 217 I HN 0.278 nan 8.210 nan 0.000 0.431 218 G N -0.434 108.364 108.800 -0.002 0.000 2.559 218 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.216 218 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.216 218 G C 1.724 176.624 174.900 -0.000 0.000 1.126 218 G CA 0.373 45.471 45.100 -0.003 0.000 0.778 218 G HN 0.368 nan 8.290 nan 0.000 0.543 219 K N -0.395 120.008 120.400 0.005 0.000 2.217 219 K HA 0.098 4.416 4.320 -0.003 0.000 0.202 219 K C 2.193 178.798 176.600 0.007 0.000 1.051 219 K CA 0.496 56.790 56.287 0.010 0.000 0.952 219 K CB 0.204 32.715 32.500 0.020 0.000 0.736 219 K HN 0.250 nan 8.250 nan 0.000 0.453 220 V N 0.648 120.563 119.914 0.002 0.000 2.795 220 V HA 0.087 4.205 4.120 -0.003 0.000 0.243 220 V C 0.814 176.894 176.094 -0.022 0.000 1.069 220 V CA 0.689 62.985 62.300 -0.006 0.000 1.089 220 V CB 0.229 32.050 31.823 -0.004 0.000 0.756 220 V HN 0.140 nan 8.190 nan 0.000 0.471 221 I N 1.067 121.624 120.570 -0.022 0.000 2.668 221 I HA 0.258 4.426 4.170 -0.003 0.000 0.276 221 I C -2.004 174.101 176.117 -0.020 0.000 1.139 221 I CA -1.544 59.739 61.300 -0.029 0.000 1.133 221 I CB 1.743 39.723 38.000 -0.034 0.000 1.327 221 I HN 0.092 nan 8.210 nan 0.000 0.520 222 P HA -0.227 nan 4.420 nan 0.000 0.217 222 P C 1.352 178.645 177.300 -0.012 0.000 1.148 222 P CA 1.282 64.374 63.100 -0.012 0.000 0.828 222 P CB 0.102 31.794 31.700 -0.013 0.000 0.783 223 E N 0.634 120.824 120.200 -0.016 0.000 2.478 223 E HA -0.112 4.236 4.350 -0.003 0.000 0.198 223 E C 1.401 177.995 176.600 -0.010 0.000 1.046 223 E CA 0.788 57.180 56.400 -0.013 0.000 0.870 223 E CB -0.765 28.924 29.700 -0.017 0.000 0.818 223 E HN 0.430 nan 8.360 nan 0.000 0.527 224 I N -1.680 118.884 120.570 -0.010 0.000 4.009 224 I HA 0.307 4.476 4.170 -0.003 0.000 0.331 224 I C -0.108 176.006 176.117 -0.005 0.000 1.462 224 I CA -0.809 60.488 61.300 -0.006 0.000 1.117 224 I CB 0.182 38.179 38.000 -0.005 0.000 1.091 224 I HN -0.335 nan 8.210 nan 0.000 0.410 225 D N 2.845 123.242 120.400 -0.005 0.000 2.658 225 D HA 0.156 4.795 4.640 -0.003 0.000 0.230 225 D C 1.554 177.853 176.300 -0.001 0.000 1.118 225 D CA 2.240 56.238 54.000 -0.003 0.000 0.848 225 D CB 0.626 41.425 40.800 -0.002 0.000 1.160 225 D HN 0.650 nan 8.370 nan 0.000 0.497 226 G N 3.644 112.443 108.800 -0.001 0.000 2.179 226 G HA2 -0.351 3.608 3.960 -0.003 0.000 0.260 226 G HA3 -0.351 3.608 3.960 -0.003 0.000 0.260 226 G C 1.092 175.992 174.900 -0.000 0.000 0.977 226 G CA 0.652 45.752 45.100 -0.000 0.000 0.641 226 G HN 0.587 nan 8.290 nan 0.000 0.533 227 K N -0.675 119.725 120.400 -0.000 0.000 2.361 227 K HA 0.438 4.756 4.320 -0.003 0.000 0.194 227 K C 0.795 177.395 176.600 0.000 0.000 1.032 227 K CA 0.210 56.497 56.287 0.001 0.000 1.048 227 K CB 0.438 32.940 32.500 0.002 0.000 0.842 227 K HN 0.389 nan 8.250 nan 0.000 0.526 228 L N 0.455 121.677 121.223 -0.001 0.000 2.341 228 L HA 0.442 4.780 4.340 -0.003 0.000 0.267 228 L C -0.747 176.122 176.870 -0.002 0.000 1.009 228 L CA -0.888 53.951 54.840 -0.002 0.000 0.819 228 L CB 1.720 43.777 42.059 -0.004 0.000 1.323 228 L HN -0.100 nan 8.230 nan 0.000 0.425 229 D N -0.372 120.026 120.400 -0.002 0.000 2.768 229 D HA 0.803 5.441 4.640 -0.003 0.000 0.327 229 D C -0.679 175.620 176.300 -0.001 0.000 1.302 229 D CA 0.547 54.546 54.000 -0.002 0.000 0.897 229 D CB 2.416 43.215 40.800 -0.002 0.000 1.420 229 D HN 0.773 nan 8.370 nan 0.000 0.494 230 G N -1.672 107.127 108.800 -0.001 0.000 2.340 230 G HA2 0.550 4.508 3.960 -0.003 0.000 0.282 230 G HA3 0.550 4.508 3.960 -0.003 0.000 0.282 230 G C -0.588 174.314 174.900 0.003 0.000 1.312 230 G CA 0.179 45.279 45.100 0.001 0.000 0.942 230 G HN 0.927 nan 8.290 nan 0.000 0.495 231 G N -1.567 107.237 108.800 0.006 0.000 2.815 231 G HA2 1.028 4.986 3.960 -0.003 0.000 0.305 231 G HA3 1.028 4.986 3.960 -0.003 0.000 0.305 231 G C -0.777 174.134 174.900 0.020 0.000 1.277 231 G CA 0.589 45.692 45.100 0.006 0.000 0.795 231 G HN 2.157 nan 8.290 nan 0.000 0.528 232 A N -0.743 122.085 122.820 0.014 0.000 2.454 232 A HA 0.788 5.106 4.320 -0.003 0.000 0.302 232 A C -1.150 176.446 177.584 0.020 0.000 1.079 232 A CA -0.561 51.494 52.037 0.031 0.000 0.731 232 A CB 1.988 20.993 19.000 0.008 0.000 1.299 232 A HN 0.364 nan 8.150 nan 0.000 0.413 233 Q N 1.864 121.689 119.800 0.041 0.000 2.341 233 Q HA 0.348 4.686 4.340 -0.003 0.000 0.268 233 Q C -0.884 175.154 176.000 0.063 0.000 1.013 233 Q CA -0.602 55.222 55.803 0.035 0.000 0.798 233 Q CB 1.868 30.624 28.738 0.030 0.000 1.253 233 Q HN 0.604 nan 8.270 nan 0.000 0.457 234 R N 1.544 122.072 120.500 0.046 0.000 2.234 234 R HA 0.405 4.743 4.340 -0.003 0.000 0.324 234 R C 0.254 176.615 176.300 0.101 0.000 1.054 234 R CA -0.229 55.920 56.100 0.082 0.000 0.912 234 R CB 0.595 30.921 30.300 0.043 0.000 1.030 234 R HN 0.495 nan 8.270 nan 0.000 0.455 235 V N 0.619 120.619 119.914 0.143 0.000 3.074 235 V HA 0.599 4.717 4.120 -0.003 0.000 0.314 235 V C -2.467 173.756 176.094 0.214 0.000 1.117 235 V CA -2.709 59.669 62.300 0.130 0.000 1.014 235 V CB 2.509 34.388 31.823 0.093 0.000 1.057 235 V HN 0.432 nan 8.190 nan 0.000 0.438 236 P HA 0.265 nan 4.420 nan 0.000 0.226 236 P C -0.384 177.082 177.300 0.278 0.000 1.783 236 P CA 0.221 63.480 63.100 0.265 0.000 0.980 236 P CB -0.235 31.529 31.700 0.108 0.000 1.967 237 V N -2.657 117.391 119.914 0.224 0.000 2.769 237 V HA 0.808 4.926 4.120 -0.003 0.000 0.312 237 V C 0.976 176.958 176.094 -0.186 0.000 1.061 237 V CA -0.768 61.575 62.300 0.072 0.000 0.931 237 V CB 1.759 33.594 31.823 0.020 0.000 1.010 237 V HN 0.030 nan 8.190 nan 0.000 0.433 238 A N 2.341 125.004 122.820 -0.262 0.000 2.072 238 A HA 0.456 4.774 4.320 -0.003 0.000 0.216 238 A C 1.138 178.480 177.584 -0.404 0.000 1.156 238 A CA 1.288 52.976 52.037 -0.582 0.000 0.701 238 A CB -0.096 18.760 19.000 -0.239 0.000 0.816 238 A HN 1.175 nan 8.150 nan 0.000 0.458 239 T N -2.448 111.969 114.554 -0.228 0.000 2.802 239 T HA 0.542 4.890 4.350 -0.003 0.000 0.311 239 T C -0.740 173.871 174.700 -0.148 0.000 1.405 239 T CA 0.635 62.629 62.100 -0.177 0.000 1.016 239 T CB 1.308 70.102 68.868 -0.124 0.000 1.352 239 T HN 1.903 nan 8.240 nan 0.000 0.498 240 G N 1.658 110.350 108.800 -0.181 0.000 3.067 240 G HA2 0.320 4.279 3.960 -0.003 0.000 0.686 240 G HA3 0.320 4.279 3.960 -0.003 0.000 0.686 240 G C -0.734 174.035 174.900 -0.219 0.000 1.119 240 G CA -0.138 44.864 45.100 -0.163 0.000 0.790 240 G HN 0.990 nan 8.290 nan 0.000 0.605 241 S N -0.136 115.377 115.700 -0.310 0.000 2.596 241 S HA 0.842 5.310 4.470 -0.003 0.000 0.270 241 S C -1.195 173.257 174.600 -0.246 0.000 1.155 241 S CA -0.707 57.199 58.200 -0.489 0.000 0.827 241 S CB 2.095 64.522 63.200 -1.288 0.000 1.130 241 S HN 1.771 nan 8.310 nan 0.000 0.467 242 L N 1.432 122.555 121.223 -0.167 0.000 2.464 242 L HA 0.709 5.047 4.340 -0.003 0.000 0.266 242 L C -1.105 175.760 176.870 -0.008 0.000 0.965 242 L CA 0.204 54.912 54.840 -0.221 0.000 0.833 242 L CB 2.132 43.796 42.059 -0.659 0.000 1.296 242 L HN 0.692 nan 8.230 nan 0.000 0.405 243 T N 3.726 118.295 114.554 0.025 0.000 2.770 243 T HA 0.486 4.834 4.350 -0.003 0.000 0.283 243 T C -0.774 173.875 174.700 -0.086 0.000 0.988 243 T CA -0.445 61.668 62.100 0.022 0.000 0.957 243 T CB 0.949 69.835 68.868 0.030 0.000 0.930 243 T HN 0.530 nan 8.240 nan 0.000 0.443 244 E N 2.322 122.479 120.200 -0.071 0.000 2.158 244 E HA 0.505 4.853 4.350 -0.003 0.000 0.271 244 E C -1.203 175.373 176.600 -0.041 0.000 0.911 244 E CA -0.881 55.469 56.400 -0.083 0.000 0.767 244 E CB 2.139 31.788 29.700 -0.086 0.000 1.120 244 E HN 0.230 nan 8.360 nan 0.000 0.405 245 L N 2.353 123.558 121.223 -0.030 0.000 2.381 245 L HA 0.397 4.736 4.340 -0.003 0.000 0.274 245 L C -1.069 175.794 176.870 -0.012 0.000 0.988 245 L CA -0.150 54.684 54.840 -0.010 0.000 0.824 245 L CB 2.185 44.250 42.059 0.010 0.000 1.263 245 L HN 0.348 nan 8.230 nan 0.000 0.410 246 T N 4.933 119.479 114.554 -0.014 0.000 2.786 246 T HA 0.697 5.045 4.350 -0.003 0.000 0.283 246 T C -0.608 174.083 174.700 -0.015 0.000 0.992 246 T CA -0.421 61.669 62.100 -0.017 0.000 0.954 246 T CB 1.262 70.119 68.868 -0.019 0.000 0.934 246 T HN 0.576 nan 8.240 nan 0.000 0.440 247 V N 0.904 120.806 119.914 -0.020 0.000 3.040 247 V HA 0.906 5.024 4.120 -0.003 0.000 0.312 247 V C -0.741 175.340 176.094 -0.021 0.000 1.115 247 V CA -0.974 61.316 62.300 -0.017 0.000 0.998 247 V CB 1.967 33.781 31.823 -0.016 0.000 1.042 247 V HN 0.553 nan 8.190 nan 0.000 0.433 248 V N 3.976 123.884 119.914 -0.010 0.000 2.435 248 V HA 0.576 4.694 4.120 -0.003 0.000 0.290 248 V C -0.097 175.999 176.094 0.005 0.000 1.030 248 V CA -0.382 61.914 62.300 -0.006 0.000 0.881 248 V CB 1.223 33.046 31.823 -0.001 0.000 0.983 248 V HN 0.807 nan 8.190 nan 0.000 0.445 249 L N 2.868 124.096 121.223 0.009 0.000 2.333 249 L HA 0.591 4.929 4.340 -0.003 0.000 0.269 249 L C 1.076 177.980 176.870 0.056 0.000 1.010 249 L CA -0.690 54.177 54.840 0.045 0.000 0.818 249 L CB 1.926 44.016 42.059 0.052 0.000 1.306 249 L HN 0.465 nan 8.230 nan 0.000 0.430 250 E N 0.766 121.010 120.200 0.073 0.000 2.107 250 E HA -0.077 4.271 4.350 -0.003 0.000 0.191 250 E C 0.440 177.081 176.600 0.068 0.000 0.982 250 E CA 0.688 57.122 56.400 0.056 0.000 0.809 250 E CB 0.152 29.878 29.700 0.045 0.000 0.756 250 E HN 0.388 nan 8.360 nan 0.000 0.459 251 K N 1.729 122.196 120.400 0.112 0.000 2.448 251 K HA -0.048 4.271 4.320 -0.003 0.000 0.278 251 K C 0.169 176.832 176.600 0.105 0.000 1.009 251 K CA 0.108 56.472 56.287 0.127 0.000 0.995 251 K CB 0.486 33.134 32.500 0.247 0.000 0.917 251 K HN -0.204 nan 8.250 nan 0.000 0.481 252 Q N 1.997 121.843 119.800 0.076 0.000 2.180 252 Q HA 0.119 4.457 4.340 -0.003 0.000 0.241 252 Q C -0.542 175.493 176.000 0.058 0.000 0.970 252 Q CA -0.241 55.594 55.803 0.053 0.000 0.919 252 Q CB 1.062 29.822 28.738 0.035 0.000 1.222 252 Q HN 0.823 nan 8.270 nan 0.000 0.482 253 D N -0.393 120.031 120.400 0.039 0.000 2.751 253 D HA -0.147 4.492 4.640 -0.003 0.000 0.233 253 D C -0.447 175.882 176.300 0.049 0.000 1.149 253 D CA 0.402 54.424 54.000 0.036 0.000 0.682 253 D CB -1.461 39.359 40.800 0.034 0.000 1.068 253 D HN 0.154 nan 8.370 nan 0.000 0.429 254 V N 0.727 120.667 119.914 0.043 0.000 2.715 254 V HA 0.245 4.363 4.120 -0.003 0.000 0.299 254 V C 1.370 177.471 176.094 0.011 0.000 1.054 254 V CA 0.567 62.890 62.300 0.039 0.000 1.077 254 V CB 1.557 33.345 31.823 -0.059 0.000 0.972 254 V HN 0.390 nan 8.190 nan 0.000 0.484 255 T N 0.948 115.521 114.554 0.032 0.000 2.940 255 T HA 0.474 4.822 4.350 -0.003 0.000 0.288 255 T C 0.953 175.661 174.700 0.014 0.000 1.033 255 T CA -0.597 61.517 62.100 0.023 0.000 1.033 255 T CB 1.664 70.557 68.868 0.042 0.000 1.079 255 T HN 0.128 nan 8.240 nan 0.000 0.496 256 V N 1.653 121.579 119.914 0.020 0.000 2.278 256 V HA -0.210 3.909 4.120 -0.003 0.000 0.251 256 V C 2.682 178.820 176.094 0.074 0.000 1.062 256 V CA 2.416 64.740 62.300 0.040 0.000 1.038 256 V CB -1.056 30.793 31.823 0.043 0.000 0.646 256 V HN 0.944 nan 8.190 nan 0.000 0.447 257 E N -0.214 120.031 120.200 0.074 0.000 2.085 257 E HA -0.248 4.100 4.350 -0.003 0.000 0.194 257 E C 2.260 178.921 176.600 0.102 0.000 0.994 257 E CA 1.429 57.881 56.400 0.088 0.000 0.801 257 E CB -0.333 29.407 29.700 0.068 0.000 0.743 257 E HN 0.685 nan 8.360 nan 0.000 0.453 258 Q N -0.084 119.786 119.800 0.116 0.000 2.084 258 Q HA -0.108 4.230 4.340 -0.003 0.000 0.202 258 Q C 2.268 178.432 176.000 0.272 0.000 0.978 258 Q CA 1.393 57.310 55.803 0.191 0.000 0.844 258 Q CB -0.056 28.840 28.738 0.264 0.000 0.898 258 Q HN 0.164 nan 8.270 nan 0.000 0.426 259 V N 1.670 121.675 119.914 0.151 0.000 2.270 259 V HA -0.256 3.862 4.120 -0.003 0.000 0.245 259 V C 1.784 177.931 176.094 0.088 0.000 1.043 259 V CA 1.768 64.112 62.300 0.073 0.000 1.014 259 V CB -0.602 31.163 31.823 -0.095 0.000 0.645 259 V HN 0.387 nan 8.190 nan 0.000 0.447 260 N N 0.331 119.116 118.700 0.142 0.000 2.069 260 N HA -0.191 4.548 4.740 -0.003 0.000 0.191 260 N C 1.821 177.389 175.510 0.097 0.000 1.031 260 N CA 1.683 54.867 53.050 0.223 0.000 0.852 260 N CB -0.335 38.354 38.487 0.335 0.000 1.018 260 N HN 0.619 nan 8.380 nan 0.000 0.423 261 E N 0.775 121.004 120.200 0.048 0.000 2.077 261 E HA -0.097 4.251 4.350 -0.003 0.000 0.193 261 E C 1.993 178.545 176.600 -0.080 0.000 0.989 261 E CA 1.174 57.545 56.400 -0.048 0.000 0.800 261 E CB -0.146 29.548 29.700 -0.009 0.000 0.746 261 E HN 0.364 nan 8.360 nan 0.000 0.452 262 A N 1.290 124.112 122.820 0.004 0.000 1.940 262 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 262 A C 2.163 179.722 177.584 -0.042 0.000 1.176 262 A CA 1.349 53.388 52.037 0.005 0.000 0.631 262 A CB -0.319 18.761 19.000 0.132 0.000 0.814 262 A HN 0.117 nan 8.150 nan 0.000 0.446 263 M N -0.402 119.122 119.600 -0.127 0.000 2.099 263 M HA -0.107 4.371 4.480 -0.003 0.000 0.262 263 M C 2.143 178.308 176.300 -0.226 0.000 1.067 263 M CA 1.897 57.069 55.300 -0.214 0.000 1.124 263 M CB -1.190 30.902 32.600 -0.847 0.000 1.353 263 M HN 0.535 nan 8.290 nan 0.000 0.410 264 K N 0.394 120.538 120.400 -0.427 0.000 2.057 264 K HA -0.182 4.137 4.320 -0.003 0.000 0.207 264 K C 1.603 178.003 176.600 -0.334 0.000 1.049 264 K CA 1.372 57.229 56.287 -0.718 0.000 0.931 264 K CB -0.039 31.724 32.500 -1.228 0.000 0.714 264 K HN 0.248 nan 8.250 nan 0.000 0.440 265 N N 0.627 119.200 118.700 -0.211 0.000 2.272 265 N HA -0.137 4.601 4.740 -0.003 0.000 0.185 265 N C 1.244 176.726 175.510 -0.047 0.000 1.014 265 N CA 1.240 54.222 53.050 -0.114 0.000 0.870 265 N CB -0.180 38.256 38.487 -0.086 0.000 0.975 265 N HN 0.277 nan 8.380 nan 0.000 0.433 266 A N 0.274 123.097 122.820 0.005 0.000 2.251 266 A HA 0.111 4.429 4.320 -0.003 0.000 0.209 266 A C 0.878 178.579 177.584 0.196 0.000 1.187 266 A CA -0.173 51.936 52.037 0.119 0.000 0.823 266 A CB -0.327 18.798 19.000 0.208 0.000 0.846 266 A HN 0.288 nan 8.150 nan 0.000 0.486 267 S N 1.093 116.818 115.700 0.043 0.000 2.585 267 S HA 0.459 4.927 4.470 -0.003 0.000 0.273 267 S C -0.036 174.622 174.600 0.098 0.000 1.339 267 S CA 0.128 58.336 58.200 0.015 0.000 1.028 267 S CB 0.634 63.751 63.200 -0.138 0.000 0.906 267 S HN 0.742 nan 8.310 nan 0.000 0.528 268 N N -0.377 118.421 118.700 0.163 0.000 3.517 268 N HA 0.172 4.910 4.740 -0.003 0.000 0.329 268 N C 0.273 175.953 175.510 0.283 0.000 1.569 268 N CA -0.327 52.837 53.050 0.190 0.000 0.852 268 N CB -0.043 38.553 38.487 0.182 0.000 1.955 268 N HN 0.574 nan 8.380 nan 0.000 0.555 269 E N -0.202 120.154 120.200 0.260 0.000 2.347 269 E HA 0.029 4.377 4.350 -0.003 0.000 0.196 269 E C 0.256 177.067 176.600 0.351 0.000 1.008 269 E CA 1.247 57.810 56.400 0.271 0.000 0.852 269 E CB -0.281 29.501 29.700 0.135 0.000 0.783 269 E HN 0.448 nan 8.360 nan 0.000 0.505 270 S N -0.322 115.597 115.700 0.365 0.000 2.475 270 S HA 0.126 4.594 4.470 -0.003 0.000 0.224 270 S C -0.043 174.848 174.600 0.486 0.000 1.042 270 S CA -0.212 58.213 58.200 0.375 0.000 0.935 270 S CB 0.043 63.428 63.200 0.309 0.000 0.801 270 S HN 0.295 nan 8.310 nan 0.000 0.509 271 F N 2.716 122.793 119.950 0.213 0.000 2.366 271 F HA 0.671 5.197 4.527 -0.002 0.000 0.366 271 F C 0.311 176.083 175.800 -0.047 0.000 1.096 271 F CA -1.679 56.383 58.000 0.104 0.000 1.060 271 F CB 0.273 39.325 39.000 0.086 0.000 1.282 271 F HN 0.021 nan 8.300 nan 0.000 0.450 272 G N 3.857 112.338 108.800 -0.531 0.000 2.477 272 G HA2 0.334 4.292 3.960 -0.003 0.000 0.304 272 G HA3 0.334 4.292 3.960 -0.003 0.000 0.304 272 G C -2.239 172.303 174.900 -0.597 0.000 1.175 272 G CA -0.400 44.081 45.100 -1.033 0.000 0.907 272 G HN 0.596 nan 8.290 nan 0.000 0.509 273 Y N -0.376 119.625 120.300 -0.499 0.000 2.391 273 Y HA 0.620 5.168 4.550 -0.003 0.000 0.341 273 Y C -0.109 175.716 175.900 -0.125 0.000 0.965 273 Y CA -0.669 57.281 58.100 -0.250 0.000 1.067 273 Y CB 2.524 40.860 38.460 -0.205 0.000 1.199 273 Y HN 0.709 nan 8.280 nan 0.000 0.450 274 T N 3.759 118.025 114.554 -0.480 0.000 2.906 274 T HA 0.367 4.715 4.350 -0.003 0.000 0.295 274 T C -0.364 174.061 174.700 -0.458 0.000 1.075 274 T CA -0.441 61.456 62.100 -0.339 0.000 1.005 274 T CB 1.616 70.390 68.868 -0.158 0.000 1.136 274 T HN 0.868 nan 8.240 nan 0.000 0.498 275 E N 1.018 121.088 120.200 -0.217 0.000 2.630 275 E HA 0.179 4.527 4.350 -0.003 0.000 0.218 275 E C -0.829 175.733 176.600 -0.063 0.000 0.977 275 E CA -0.300 56.023 56.400 -0.128 0.000 1.038 275 E CB 0.579 30.267 29.700 -0.019 0.000 1.051 275 E HN 0.514 nan 8.360 nan 0.000 0.487 276 D N 1.431 121.791 120.400 -0.066 0.000 2.225 276 D HA 0.073 4.711 4.640 -0.003 0.000 0.249 276 D C -0.094 176.182 176.300 -0.041 0.000 1.052 276 D CA -0.054 53.919 54.000 -0.046 0.000 0.909 276 D CB 1.047 41.817 40.800 -0.051 0.000 1.186 276 D HN -0.027 nan 8.370 nan 0.000 0.431 277 E N 1.530 121.714 120.200 -0.028 0.000 2.148 277 E HA 0.135 4.483 4.350 -0.003 0.000 0.308 277 E C 0.305 176.886 176.600 -0.032 0.000 1.278 277 E CA -0.151 56.244 56.400 -0.008 0.000 1.368 277 E CB -0.307 29.393 29.700 -0.001 0.000 1.229 277 E HN 0.420 nan 8.360 nan 0.000 0.494 278 I N -1.600 118.924 120.570 -0.077 0.000 3.156 278 I HA 0.447 4.616 4.170 -0.003 0.000 0.306 278 I C 0.343 176.292 176.117 -0.280 0.000 1.048 278 I CA -0.982 60.187 61.300 -0.220 0.000 1.207 278 I CB 0.841 38.616 38.000 -0.375 0.000 1.456 278 I HN -0.079 nan 8.210 nan 0.000 0.616 279 V N -0.331 119.315 119.914 -0.445 0.000 3.167 279 V HA 0.458 4.576 4.120 -0.003 0.000 0.310 279 V C 1.068 176.739 176.094 -0.704 0.000 1.207 279 V CA 0.013 62.057 62.300 -0.427 0.000 1.059 279 V CB 0.954 32.694 31.823 -0.138 0.000 1.079 279 V HN 1.030 nan 8.190 nan 0.000 0.446 280 S N 0.958 116.401 115.700 -0.428 0.000 2.359 280 S HA -0.216 4.252 4.470 -0.003 0.000 0.224 280 S C 1.944 176.388 174.600 -0.259 0.000 1.035 280 S CA 2.231 60.246 58.200 -0.308 0.000 1.018 280 S CB -1.243 61.999 63.200 0.069 0.000 0.876 280 S HN 1.937 nan 8.310 nan 0.000 0.448 281 S N 2.032 117.624 115.700 -0.179 0.000 2.440 281 S HA -0.147 4.321 4.470 -0.003 0.000 0.238 281 S C 1.277 175.776 174.600 -0.168 0.000 1.010 281 S CA 1.223 59.340 58.200 -0.138 0.000 0.972 281 S CB -0.778 62.366 63.200 -0.093 0.000 0.774 281 S HN 0.557 nan 8.310 nan 0.000 0.501 282 D N 1.529 121.779 120.400 -0.249 0.000 2.350 282 D HA -0.017 4.621 4.640 -0.003 0.000 0.216 282 D C 1.791 177.964 176.300 -0.212 0.000 0.968 282 D CA 1.196 55.056 54.000 -0.233 0.000 0.894 282 D CB 0.061 40.687 40.800 -0.290 0.000 0.909 282 D HN 0.643 nan 8.370 nan 0.000 0.520 283 V N -2.520 117.257 119.914 -0.229 0.000 3.578 283 V HA 0.176 4.294 4.120 -0.003 0.000 0.290 283 V C 0.730 176.786 176.094 -0.064 0.000 1.376 283 V CA -0.384 61.839 62.300 -0.129 0.000 1.083 283 V CB 0.074 31.827 31.823 -0.116 0.000 0.911 283 V HN -0.249 nan 8.190 nan 0.000 0.433 284 V N 3.092 122.957 119.914 -0.082 0.000 2.540 284 V HA 0.492 4.611 4.120 -0.003 0.000 0.297 284 V C 1.735 177.808 176.094 -0.035 0.000 1.024 284 V CA 1.515 63.782 62.300 -0.055 0.000 1.105 284 V CB -0.193 31.594 31.823 -0.060 0.000 0.938 284 V HN 1.003 nan 8.190 nan 0.000 0.482 285 G N 4.043 112.833 108.800 -0.017 0.000 2.162 285 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.260 285 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.260 285 G C 0.142 175.032 174.900 -0.016 0.000 0.976 285 G CA 0.409 45.501 45.100 -0.012 0.000 0.655 285 G HN 0.943 nan 8.290 nan 0.000 0.533 286 M N -0.375 119.224 119.600 -0.002 0.000 2.202 286 M HA 0.679 5.157 4.480 -0.003 0.000 0.316 286 M C 1.306 177.594 176.300 -0.019 0.000 1.138 286 M CA 0.716 56.010 55.300 -0.011 0.000 1.151 286 M CB 1.063 33.700 32.600 0.061 0.000 1.422 286 M HN 0.384 nan 8.290 nan 0.000 0.471 287 T N -2.609 111.867 114.554 -0.130 0.000 3.040 287 T HA 0.280 4.629 4.350 -0.003 0.000 0.266 287 T C 0.046 174.695 174.700 -0.085 0.000 1.005 287 T CA -0.362 61.669 62.100 -0.115 0.000 0.906 287 T CB -0.568 68.204 68.868 -0.159 0.000 1.082 287 T HN 0.650 nan 8.240 nan 0.000 0.531 288 Y N 1.760 122.112 120.300 0.087 0.000 2.712 288 Y HA 0.355 4.903 4.550 -0.003 0.000 0.333 288 Y C 2.008 178.006 175.900 0.163 0.000 1.225 288 Y CA -0.108 58.073 58.100 0.135 0.000 1.499 288 Y CB 0.480 39.035 38.460 0.159 0.000 1.288 288 Y HN 0.199 nan 8.280 nan 0.000 0.575 289 G N 1.068 110.075 108.800 0.344 0.000 2.484 289 G HA2 -0.032 3.927 3.960 -0.003 0.000 0.218 289 G HA3 -0.032 3.927 3.960 -0.003 0.000 0.218 289 G C 0.139 175.226 174.900 0.312 0.000 1.130 289 G CA 0.829 46.092 45.100 0.270 0.000 0.784 289 G HN 0.475 nan 8.290 nan 0.000 0.543 290 S N -1.297 114.645 115.700 0.403 0.000 2.584 290 S HA 0.443 4.911 4.470 -0.003 0.000 0.280 290 S C -2.048 172.810 174.600 0.430 0.000 1.162 290 S CA -0.700 57.754 58.200 0.422 0.000 0.951 290 S CB 1.278 64.727 63.200 0.415 0.000 1.108 290 S HN 0.261 nan 8.310 nan 0.000 0.464 291 L N 5.734 127.168 121.223 0.351 0.000 2.324 291 L HA 0.643 4.981 4.340 -0.003 0.000 0.274 291 L C -0.896 176.087 176.870 0.187 0.000 1.012 291 L CA -0.455 54.483 54.840 0.164 0.000 0.859 291 L CB 0.586 42.755 42.059 0.184 0.000 1.224 291 L HN 0.713 nan 8.230 nan 0.000 0.429 292 F N 4.242 124.143 119.950 -0.083 0.000 2.543 292 F HA 0.225 4.750 4.527 -0.003 0.000 0.375 292 F C 0.402 176.122 175.800 -0.133 0.000 1.075 292 F CA 0.201 58.170 58.000 -0.052 0.000 1.225 292 F CB 0.448 39.370 39.000 -0.130 0.000 1.099 292 F HN 0.544 nan 8.300 nan 0.000 0.561 293 D N 5.452 125.357 120.400 -0.825 0.000 2.454 293 D HA 0.311 4.949 4.640 -0.003 0.000 0.225 293 D C 0.638 176.555 176.300 -0.639 0.000 1.081 293 D CA -0.033 53.668 54.000 -0.498 0.000 0.864 293 D CB 1.437 42.144 40.800 -0.155 0.000 1.040 293 D HN 0.675 nan 8.370 nan 0.000 0.517 294 A N 2.701 125.282 122.820 -0.398 0.000 2.019 294 A HA -0.138 4.181 4.320 -0.003 0.000 0.219 294 A C 1.987 179.527 177.584 -0.073 0.000 1.164 294 A CA 1.849 53.830 52.037 -0.093 0.000 0.644 294 A CB -0.648 18.331 19.000 -0.035 0.000 0.805 294 A HN 0.619 nan 8.150 nan 0.000 0.449 295 T N -2.771 111.719 114.554 -0.107 0.000 3.051 295 T HA -0.084 4.264 4.350 -0.003 0.000 0.269 295 T C 1.383 176.047 174.700 -0.060 0.000 1.127 295 T CA 1.427 63.496 62.100 -0.051 0.000 1.107 295 T CB -0.245 68.606 68.868 -0.028 0.000 0.898 295 T HN 0.614 nan 8.240 nan 0.000 0.517 296 Q N 0.654 120.381 119.800 -0.122 0.000 2.247 296 Q HA 0.165 4.504 4.340 -0.003 0.000 0.211 296 Q C -0.153 175.783 176.000 -0.106 0.000 0.861 296 Q CA -0.108 55.618 55.803 -0.128 0.000 0.949 296 Q CB 0.682 29.298 28.738 -0.203 0.000 1.115 296 Q HN 0.412 nan 8.270 nan 0.000 0.507 297 T N 2.343 116.861 114.554 -0.060 0.000 2.870 297 T HA 0.236 4.585 4.350 -0.003 0.000 0.300 297 T C 0.026 174.728 174.700 0.004 0.000 0.989 297 T CA 0.039 62.147 62.100 0.013 0.000 1.139 297 T CB 0.529 69.470 68.868 0.121 0.000 0.920 297 T HN -0.012 nan 8.240 nan 0.000 0.537 298 R N 2.081 122.578 120.500 -0.006 0.000 2.686 298 R HA 0.646 4.984 4.340 -0.003 0.000 0.283 298 R C -1.470 174.819 176.300 -0.019 0.000 0.978 298 R CA -0.789 55.304 56.100 -0.012 0.000 0.897 298 R CB 2.046 32.333 30.300 -0.020 0.000 1.192 298 R HN 0.393 nan 8.270 nan 0.000 0.457 299 V N 3.452 123.356 119.914 -0.017 0.000 2.443 299 V HA 0.361 4.480 4.120 -0.003 0.000 0.293 299 V C -0.504 175.580 176.094 -0.017 0.000 1.021 299 V CA -0.820 61.465 62.300 -0.025 0.000 0.848 299 V CB 1.721 33.528 31.823 -0.027 0.000 0.998 299 V HN 0.674 nan 8.190 nan 0.000 0.424 300 M N 5.269 124.858 119.600 -0.018 0.000 2.129 300 M HA 0.608 5.086 4.480 -0.003 0.000 0.348 300 M C -0.452 175.841 176.300 -0.011 0.000 1.116 300 M CA 0.250 55.542 55.300 -0.013 0.000 1.022 300 M CB 1.252 33.844 32.600 -0.013 0.000 1.599 300 M HN 0.480 nan 8.290 nan 0.000 0.449 301 S N 4.159 119.855 115.700 -0.007 0.000 2.552 301 S HA 0.775 5.243 4.470 -0.003 0.000 0.314 301 S C -1.148 173.451 174.600 -0.002 0.000 1.099 301 S CA -0.778 57.420 58.200 -0.004 0.000 1.070 301 S CB 1.400 64.599 63.200 -0.001 0.000 0.998 301 S HN 0.580 nan 8.310 nan 0.000 0.474 302 V N 3.368 123.282 119.914 -0.002 0.000 2.376 302 V HA 0.711 4.829 4.120 -0.003 0.000 0.287 302 V C 0.971 177.065 176.094 0.001 0.000 1.015 302 V CA 0.184 62.483 62.300 -0.000 0.000 0.834 302 V CB 0.380 32.203 31.823 -0.001 0.000 1.001 302 V HN 1.199 nan 8.190 nan 0.000 0.428 303 G N 5.015 113.816 108.800 0.002 0.000 2.611 303 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.301 303 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.301 303 G C 0.254 175.157 174.900 0.005 0.000 1.233 303 G CA 0.610 45.712 45.100 0.003 0.000 0.993 303 G HN 0.670 nan 8.290 nan 0.000 0.553 304 D N 1.879 122.283 120.400 0.005 0.000 2.358 304 D HA 0.176 4.815 4.640 -0.003 0.000 0.224 304 D C 1.006 177.310 176.300 0.006 0.000 1.123 304 D CA 0.285 54.290 54.000 0.007 0.000 0.833 304 D CB 0.168 40.973 40.800 0.009 0.000 0.946 304 D HN 0.400 nan 8.370 nan 0.000 0.505 305 R N 0.971 121.473 120.500 0.004 0.000 2.338 305 R HA 0.444 4.782 4.340 -0.003 0.000 0.317 305 R C -0.023 176.276 176.300 -0.002 0.000 0.968 305 R CA -0.417 55.684 56.100 0.002 0.000 0.849 305 R CB 1.788 32.088 30.300 0.001 0.000 1.128 305 R HN -0.014 nan 8.270 nan 0.000 0.448 306 Q N 2.826 122.623 119.800 -0.004 0.000 2.375 306 Q HA 0.478 4.817 4.340 -0.003 0.000 0.271 306 Q C -0.930 175.059 176.000 -0.018 0.000 1.074 306 Q CA -0.807 54.989 55.803 -0.012 0.000 0.808 306 Q CB 2.910 31.639 28.738 -0.016 0.000 1.327 306 Q HN 0.353 nan 8.270 nan 0.000 0.441 307 L N 1.972 123.181 121.223 -0.022 0.000 2.322 307 L HA 0.612 4.951 4.340 -0.003 0.000 0.281 307 L C -0.791 176.056 176.870 -0.039 0.000 1.014 307 L CA -1.044 53.780 54.840 -0.027 0.000 0.815 307 L CB 1.839 43.886 42.059 -0.020 0.000 1.247 307 L HN 0.316 nan 8.230 nan 0.000 0.421 308 V N 3.416 123.299 119.914 -0.052 0.000 2.459 308 V HA 0.420 4.539 4.120 -0.003 0.000 0.295 308 V C -0.160 175.908 176.094 -0.044 0.000 1.029 308 V CA -0.735 61.524 62.300 -0.067 0.000 0.874 308 V CB 1.882 33.627 31.823 -0.130 0.000 0.985 308 V HN 0.623 nan 8.190 nan 0.000 0.438 309 K N 3.854 124.235 120.400 -0.032 0.000 2.270 309 K HA 0.838 5.157 4.320 -0.003 0.000 0.255 309 K C -1.135 175.462 176.600 -0.006 0.000 0.936 309 K CA -0.466 55.807 56.287 -0.023 0.000 0.809 309 K CB 2.154 34.634 32.500 -0.033 0.000 1.131 309 K HN 0.630 nan 8.250 nan 0.000 0.427 310 V N -1.024 118.894 119.914 0.006 0.000 3.160 310 V HA 0.981 5.100 4.120 -0.003 0.000 0.310 310 V C -1.395 174.642 176.094 -0.094 0.000 1.181 310 V CA -1.014 61.297 62.300 0.019 0.000 1.047 310 V CB 1.585 33.577 31.823 0.282 0.000 1.068 310 V HN 0.890 nan 8.190 nan 0.000 0.441 311 A N 0.574 123.229 122.820 -0.275 0.000 2.517 311 A HA 1.018 5.337 4.320 -0.003 0.000 0.297 311 A C -0.526 176.793 177.584 -0.441 0.000 1.050 311 A CA -0.126 51.711 52.037 -0.334 0.000 0.694 311 A CB 1.506 20.265 19.000 -0.402 0.000 1.277 311 A HN 2.530 nan 8.150 nan 0.000 0.400 312 A N 1.218 123.886 122.820 -0.253 0.000 2.374 312 A HA 0.722 5.040 4.320 -0.003 0.000 0.305 312 A C -1.111 176.455 177.584 -0.030 0.000 1.053 312 A CA -0.470 51.516 52.037 -0.085 0.000 0.726 312 A CB 0.511 19.633 19.000 0.204 0.000 1.229 312 A HN 0.869 nan 8.150 nan 0.000 0.431 313 W N 0.960 122.322 121.300 0.104 0.000 2.215 313 W HA 0.566 5.225 4.660 -0.002 0.000 0.342 313 W C -0.198 176.512 176.519 0.319 0.000 1.237 313 W CA 0.600 58.032 57.345 0.145 0.000 1.283 313 W CB 0.716 30.198 29.460 0.037 0.000 1.131 313 W HN 0.688 nan 8.180 nan 0.000 0.606 314 Y N -0.823 119.657 120.300 0.301 0.000 2.480 314 Y HA 0.260 4.807 4.550 -0.005 0.000 0.329 314 Y C -1.152 174.829 175.900 0.135 0.000 1.127 314 Y CA -2.417 55.805 58.100 0.204 0.000 1.037 314 Y CB 0.377 38.932 38.460 0.158 0.000 1.320 314 Y HN 0.321 nan 8.280 nan 0.000 0.446 315 D N 2.869 123.349 120.400 0.133 0.000 2.359 315 D HA 0.069 4.707 4.640 -0.003 0.000 0.250 315 D C 0.698 177.022 176.300 0.039 0.000 1.264 315 D CA 0.315 54.315 54.000 0.001 0.000 0.911 315 D CB 0.311 41.131 40.800 0.034 0.000 1.056 315 D HN 0.835 nan 8.370 nan 0.000 0.499 316 N N 3.007 121.612 118.700 -0.157 0.000 2.258 316 N HA -0.250 4.488 4.740 -0.003 0.000 0.187 316 N C 1.001 176.595 175.510 0.140 0.000 1.012 316 N CA 1.214 54.273 53.050 0.015 0.000 0.870 316 N CB 0.043 38.401 38.487 -0.215 0.000 0.977 316 N HN 0.509 nan 8.380 nan 0.000 0.434 317 E N -0.071 120.175 120.200 0.077 0.000 2.012 317 E HA -0.085 4.264 4.350 -0.003 0.000 0.192 317 E C 1.799 178.485 176.600 0.144 0.000 0.977 317 E CA 1.122 57.586 56.400 0.107 0.000 0.832 317 E CB -0.162 29.562 29.700 0.041 0.000 0.790 317 E HN 0.232 nan 8.360 nan 0.000 0.466 318 M N 0.938 120.593 119.600 0.092 0.000 2.229 318 M HA -0.058 4.421 4.480 -0.003 0.000 0.264 318 M C 2.050 178.408 176.300 0.097 0.000 1.063 318 M CA 1.395 56.741 55.300 0.078 0.000 1.114 318 M CB 0.020 32.643 32.600 0.038 0.000 1.387 318 M HN -0.081 nan 8.290 nan 0.000 0.420 319 S N -0.763 115.029 115.700 0.153 0.000 2.355 319 S HA -0.167 4.301 4.470 -0.003 0.000 0.222 319 S C 1.786 176.495 174.600 0.182 0.000 1.031 319 S CA 1.441 59.755 58.200 0.189 0.000 0.993 319 S CB -0.743 62.635 63.200 0.297 0.000 0.859 319 S HN 0.672 nan 8.310 nan 0.000 0.453 320 Y N 2.573 122.957 120.300 0.139 0.000 2.181 320 Y HA -0.168 4.383 4.550 0.000 0.000 0.288 320 Y C 2.516 178.461 175.900 0.076 0.000 1.146 320 Y CA 1.730 59.902 58.100 0.120 0.000 1.164 320 Y CB -0.889 37.655 38.460 0.140 0.000 0.982 320 Y HN 0.164 nan 8.280 nan 0.000 0.515 321 T N 0.573 115.158 114.554 0.051 0.000 2.777 321 T HA -0.155 4.194 4.350 -0.003 0.000 0.266 321 T C 2.122 176.753 174.700 -0.115 0.000 1.040 321 T CA 1.350 63.433 62.100 -0.029 0.000 1.141 321 T CB -0.716 68.189 68.868 0.062 0.000 0.868 321 T HN 0.484 nan 8.240 nan 0.000 0.444 322 A N 1.408 124.182 122.820 -0.077 0.000 1.902 322 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 322 A C 2.396 179.875 177.584 -0.175 0.000 1.181 322 A CA 1.163 53.136 52.037 -0.107 0.000 0.623 322 A CB -0.470 18.491 19.000 -0.065 0.000 0.818 322 A HN 0.334 nan 8.150 nan 0.000 0.443 323 Q N -0.960 118.735 119.800 -0.174 0.000 2.046 323 Q HA -0.141 4.197 4.340 -0.003 0.000 0.200 323 Q C 2.144 177.976 176.000 -0.280 0.000 0.975 323 Q CA 1.333 57.021 55.803 -0.193 0.000 0.836 323 Q CB -0.662 28.000 28.738 -0.127 0.000 0.896 323 Q HN 0.560 nan 8.270 nan 0.000 0.428 324 L N 0.364 121.345 121.223 -0.403 0.000 2.043 324 L HA -0.167 4.171 4.340 -0.003 0.000 0.212 324 L C 2.207 178.956 176.870 -0.202 0.000 1.075 324 L CA 1.383 56.026 54.840 -0.328 0.000 0.752 324 L CB -0.429 41.416 42.059 -0.357 0.000 0.891 324 L HN -0.025 nan 8.230 nan 0.000 0.432 325 V N -1.022 118.768 119.914 -0.206 0.000 2.719 325 V HA -0.147 3.971 4.120 -0.003 0.000 0.252 325 V C 2.542 178.482 176.094 -0.257 0.000 1.065 325 V CA 1.292 63.484 62.300 -0.180 0.000 1.086 325 V CB -0.592 31.142 31.823 -0.147 0.000 0.700 325 V HN 0.411 nan 8.190 nan 0.000 0.467 326 R N -0.083 120.169 120.500 -0.414 0.000 2.075 326 R HA -0.108 4.230 4.340 -0.003 0.000 0.232 326 R C 2.441 178.364 176.300 -0.628 0.000 1.126 326 R CA 1.876 57.508 56.100 -0.780 0.000 0.963 326 R CB -0.711 28.733 30.300 -1.427 0.000 0.858 326 R HN 0.433 nan 8.270 nan 0.000 0.435 327 T N 1.905 116.277 114.554 -0.304 0.000 2.746 327 T HA -0.133 4.215 4.350 -0.003 0.000 0.267 327 T C 1.707 176.446 174.700 0.066 0.000 1.039 327 T CA 1.163 63.307 62.100 0.074 0.000 1.142 327 T CB -0.240 68.695 68.868 0.112 0.000 0.866 327 T HN 0.075 nan 8.240 nan 0.000 0.444 328 L N 1.797 123.001 121.223 -0.033 0.000 1.970 328 L HA -0.048 4.290 4.340 -0.003 0.000 0.212 328 L C 2.649 179.510 176.870 -0.014 0.000 1.071 328 L CA 2.253 57.078 54.840 -0.024 0.000 0.751 328 L CB -1.306 40.716 42.059 -0.061 0.000 0.889 328 L HN 0.228 nan 8.230 nan 0.000 0.432 329 A N -1.313 121.477 122.820 -0.050 0.000 1.884 329 A HA -0.352 3.966 4.320 -0.003 0.000 0.219 329 A C 2.363 179.976 177.584 0.049 0.000 1.197 329 A CA 2.323 54.342 52.037 -0.029 0.000 0.637 329 A CB -1.494 17.464 19.000 -0.070 0.000 0.827 329 A HN 0.697 nan 8.150 nan 0.000 0.450 330 Y N -0.320 119.985 120.300 0.007 0.000 2.145 330 Y HA -0.145 4.403 4.550 -0.003 0.000 0.286 330 Y C 2.100 178.053 175.900 0.088 0.000 1.145 330 Y CA 1.799 59.968 58.100 0.115 0.000 1.148 330 Y CB -0.369 38.272 38.460 0.302 0.000 0.981 330 Y HN 0.259 nan 8.280 nan 0.000 0.507 331 L N 0.703 122.019 121.223 0.156 0.000 1.990 331 L HA -0.191 4.147 4.340 -0.003 0.000 0.213 331 L C 2.450 179.297 176.870 -0.037 0.000 1.072 331 L CA 2.373 57.248 54.840 0.059 0.000 0.755 331 L CB -1.448 40.663 42.059 0.085 0.000 0.889 331 L HN 0.279 nan 8.230 nan 0.000 0.432 332 A N -1.270 121.529 122.820 -0.035 0.000 1.933 332 A HA -0.245 4.073 4.320 -0.003 0.000 0.218 332 A C 2.311 179.850 177.584 -0.076 0.000 1.175 332 A CA 1.684 53.689 52.037 -0.053 0.000 0.628 332 A CB -0.681 18.289 19.000 -0.051 0.000 0.814 332 A HN 0.615 nan 8.150 nan 0.000 0.444 333 E N -0.443 119.695 120.200 -0.102 0.000 2.347 333 E HA -0.020 4.329 4.350 -0.003 0.000 0.196 333 E C 1.685 178.190 176.600 -0.157 0.000 1.008 333 E CA 0.222 56.551 56.400 -0.118 0.000 0.852 333 E CB -0.131 29.498 29.700 -0.118 0.000 0.783 333 E HN 0.661 nan 8.360 nan 0.000 0.505 334 L N 0.522 121.625 121.223 -0.201 0.000 2.156 334 L HA -0.043 4.296 4.340 -0.003 0.000 0.208 334 L C 1.317 178.128 176.870 -0.098 0.000 1.095 334 L CA 0.047 54.777 54.840 -0.184 0.000 0.770 334 L CB -0.157 41.784 42.059 -0.196 0.000 0.914 334 L HN 0.015 nan 8.230 nan 0.000 0.439 335 S N 0.000 115.655 115.700 -0.075 0.000 2.498 335 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 335 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 335 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517