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 3lc1_1_P DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE CTTNSLAPVA KVLNDDFGLV EGLMTTINAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAELSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 A N 1.402 124.205 122.820 -0.028 0.000 2.498 2 A HA 0.496 4.829 4.320 0.022 0.000 0.239 2 A C 0.097 177.657 177.584 -0.040 0.000 1.068 2 A CA -0.305 51.710 52.037 -0.036 0.000 0.766 2 A CB 0.049 19.025 19.000 -0.039 0.000 1.003 2 A HN 0.646 nan 8.150 nan 0.000 0.497 3 V N 3.678 123.563 119.914 -0.047 0.000 2.529 3 V HA 0.013 4.146 4.120 0.022 0.000 0.292 3 V C 0.664 176.720 176.094 -0.063 0.000 1.028 3 V CA 0.488 62.756 62.300 -0.054 0.000 1.074 3 V CB 0.243 32.032 31.823 -0.057 0.000 0.958 3 V HN 0.803 nan 8.190 nan 0.000 0.481 4 K N 4.560 124.921 120.400 -0.066 0.000 2.285 4 K HA 0.504 4.838 4.320 0.022 0.000 0.286 4 K C -0.791 175.740 176.600 -0.117 0.000 1.072 4 K CA -0.365 55.876 56.287 -0.076 0.000 0.913 4 K CB 1.388 33.852 32.500 -0.060 0.000 1.067 4 K HN 0.458 nan 8.250 nan 0.000 0.479 5 V N 2.119 121.962 119.914 -0.119 0.000 2.513 5 V HA 0.567 4.700 4.120 0.022 0.000 0.299 5 V C -0.258 175.723 176.094 -0.188 0.000 1.035 5 V CA -0.938 61.271 62.300 -0.152 0.000 0.889 5 V CB 1.624 33.386 31.823 -0.101 0.000 0.988 5 V HN 0.866 nan 8.190 nan 0.000 0.440 6 A N 5.274 127.900 122.820 -0.323 0.000 2.342 6 A HA 0.864 5.197 4.320 0.022 0.000 0.323 6 A C -0.773 176.681 177.584 -0.215 0.000 1.125 6 A CA -0.556 51.251 52.037 -0.383 0.000 0.785 6 A CB 0.787 19.142 19.000 -1.075 0.000 1.221 6 A HN 0.771 nan 8.150 nan 0.000 0.463 7 I N 2.364 122.928 120.570 -0.011 0.000 2.312 7 I HA 0.182 4.365 4.170 0.022 0.000 0.290 7 I C -0.191 176.026 176.117 0.167 0.000 1.008 7 I CA -0.486 60.874 61.300 0.101 0.000 1.226 7 I CB 1.415 39.574 38.000 0.265 0.000 1.371 7 I HN 0.641 nan 8.210 nan 0.000 0.468 8 N N 5.083 123.866 118.700 0.139 0.000 2.462 8 N HA 0.520 5.273 4.740 0.022 0.000 0.242 8 N C -0.168 175.494 175.510 0.254 0.000 1.010 8 N CA 0.243 53.435 53.050 0.237 0.000 0.939 8 N CB 1.017 39.649 38.487 0.241 0.000 1.127 8 N HN 0.828 nan 8.380 nan 0.000 0.509 9 G N 3.025 111.992 108.800 0.279 0.000 2.860 9 G HA2 -0.206 3.768 3.960 0.022 0.000 0.547 9 G HA3 -0.206 3.768 3.960 0.022 0.000 0.547 9 G C -0.607 174.478 174.900 0.308 0.000 1.103 9 G CA -0.794 44.468 45.100 0.271 0.000 1.126 9 G HN 0.493 nan 8.290 nan 0.000 0.490 10 F N 3.504 123.519 119.950 0.107 0.000 2.871 10 F HA 0.509 5.051 4.527 0.024 0.000 0.317 10 F C 1.230 177.060 175.800 0.050 0.000 1.193 10 F CA -0.072 57.969 58.000 0.067 0.000 1.311 10 F CB -0.160 38.864 39.000 0.039 0.000 1.380 10 F HN 0.593 nan 8.300 nan 0.000 0.557 11 G N 0.830 109.659 108.800 0.048 0.000 2.714 11 G HA2 0.139 4.112 3.960 0.022 0.000 0.197 11 G HA3 0.139 4.112 3.960 0.022 0.000 0.197 11 G C 1.123 175.974 174.900 -0.082 0.000 1.449 11 G CA -0.344 44.753 45.100 -0.005 0.000 1.065 11 G HN 0.100 nan 8.290 nan 0.000 0.575 12 R N -0.728 119.758 120.500 -0.023 0.000 2.082 12 R HA -0.048 4.305 4.340 0.022 0.000 0.234 12 R C 2.477 178.769 176.300 -0.013 0.000 1.136 12 R CA 0.885 56.967 56.100 -0.031 0.000 0.935 12 R CB -1.021 29.281 30.300 0.003 0.000 0.842 12 R HN 0.403 nan 8.270 nan 0.000 0.430 13 I N -0.015 120.584 120.570 0.047 0.000 2.202 13 I HA -0.102 4.081 4.170 0.022 0.000 0.242 13 I C 2.432 178.594 176.117 0.075 0.000 1.091 13 I CA 1.557 62.917 61.300 0.101 0.000 1.368 13 I CB -1.874 36.233 38.000 0.179 0.000 1.058 13 I HN 0.221 nan 8.210 nan 0.000 0.410 14 G N 0.945 109.787 108.800 0.069 0.000 2.440 14 G HA2 -0.244 3.729 3.960 0.022 0.000 0.218 14 G HA3 -0.244 3.729 3.960 0.022 0.000 0.218 14 G C 1.903 176.797 174.900 -0.011 0.000 1.154 14 G CA 0.407 45.567 45.100 0.100 0.000 0.767 14 G HN 0.320 nan 8.290 nan 0.000 0.552 15 R N -0.275 120.027 120.500 -0.330 0.000 2.075 15 R HA 0.131 4.484 4.340 0.022 0.000 0.232 15 R C 2.636 178.840 176.300 -0.160 0.000 1.126 15 R CA 0.722 56.471 56.100 -0.586 0.000 0.963 15 R CB -0.464 29.373 30.300 -0.771 0.000 0.858 15 R HN 0.339 nan 8.270 nan 0.000 0.435 16 L N 0.202 121.377 121.223 -0.080 0.000 2.141 16 L HA -0.101 4.253 4.340 0.022 0.000 0.209 16 L C 2.662 179.557 176.870 0.043 0.000 1.094 16 L CA 1.008 55.846 54.840 -0.002 0.000 0.763 16 L CB -0.598 41.468 42.059 0.012 0.000 0.908 16 L HN 0.221 nan 8.230 nan 0.000 0.437 17 A N 0.063 122.921 122.820 0.063 0.000 1.898 17 A HA -0.255 4.078 4.320 0.022 0.000 0.216 17 A C 2.173 179.814 177.584 0.095 0.000 1.181 17 A CA 1.310 53.387 52.037 0.066 0.000 0.620 17 A CB -0.796 18.252 19.000 0.080 0.000 0.819 17 A HN 0.364 nan 8.150 nan 0.000 0.442 18 F N 0.763 120.736 119.950 0.039 0.000 2.065 18 F HA -0.240 4.299 4.527 0.020 0.000 0.298 18 F C 2.514 178.333 175.800 0.033 0.000 1.112 18 F CA 2.191 60.240 58.000 0.081 0.000 1.212 18 F CB -0.187 38.949 39.000 0.227 0.000 0.975 18 F HN 0.116 nan 8.300 nan 0.000 0.476 19 R N -0.355 120.262 120.500 0.195 0.000 2.083 19 R HA -0.225 4.129 4.340 0.022 0.000 0.237 19 R C 2.325 178.662 176.300 0.062 0.000 1.137 19 R CA 1.735 57.926 56.100 0.153 0.000 0.951 19 R CB -0.560 29.837 30.300 0.162 0.000 0.851 19 R HN 0.156 nan 8.270 nan 0.000 0.434 20 R N 1.327 121.838 120.500 0.020 0.000 2.096 20 R HA -0.067 4.287 4.340 0.022 0.000 0.235 20 R C 1.992 178.251 176.300 -0.067 0.000 1.127 20 R CA 1.394 57.481 56.100 -0.022 0.000 0.968 20 R CB -0.515 29.766 30.300 -0.031 0.000 0.861 20 R HN 0.226 nan 8.270 nan 0.000 0.440 21 I N 0.769 121.274 120.570 -0.109 0.000 2.361 21 I HA -0.273 3.910 4.170 0.022 0.000 0.251 21 I C 1.776 177.790 176.117 -0.171 0.000 1.133 21 I CA 0.962 62.169 61.300 -0.155 0.000 1.413 21 I CB -0.281 37.604 38.000 -0.191 0.000 1.073 21 I HN 0.212 nan 8.210 nan 0.000 0.424 22 Q N 0.755 120.445 119.800 -0.184 0.000 2.226 22 Q HA -0.195 4.158 4.340 0.022 0.000 0.204 22 Q C 1.611 177.579 176.000 -0.054 0.000 0.975 22 Q CA 1.279 57.018 55.803 -0.108 0.000 0.866 22 Q CB -0.420 28.323 28.738 0.008 0.000 0.915 22 Q HN 0.623 nan 8.270 nan 0.000 0.440 23 E N 0.175 120.346 120.200 -0.048 0.000 2.478 23 E HA 0.068 4.432 4.350 0.022 0.000 0.194 23 E C -0.291 176.274 176.600 -0.057 0.000 1.045 23 E CA -0.027 56.347 56.400 -0.043 0.000 0.868 23 E CB 0.710 30.389 29.700 -0.036 0.000 0.885 23 E HN -0.027 nan 8.360 nan 0.000 0.505 24 V N 2.360 122.231 119.914 -0.071 0.000 2.407 24 V HA 0.141 4.274 4.120 0.022 0.000 0.291 24 V C -0.085 175.968 176.094 -0.068 0.000 1.018 24 V CA -0.772 61.484 62.300 -0.073 0.000 0.842 24 V CB 1.492 33.262 31.823 -0.089 0.000 0.996 24 V HN 0.051 nan 8.190 nan 0.000 0.426 25 E N 2.727 122.894 120.200 -0.055 0.000 2.383 25 E HA 0.474 4.837 4.350 0.022 0.000 0.264 25 E C 1.221 177.793 176.600 -0.048 0.000 1.050 25 E CA 0.606 56.977 56.400 -0.048 0.000 0.896 25 E CB 1.011 30.689 29.700 -0.037 0.000 0.982 25 E HN 1.017 nan 8.360 nan 0.000 0.424 26 G N 1.858 110.631 108.800 -0.046 0.000 2.234 26 G HA2 -0.264 3.709 3.960 0.022 0.000 0.235 26 G HA3 -0.264 3.709 3.960 0.022 0.000 0.235 26 G C 0.021 174.889 174.900 -0.053 0.000 0.997 26 G CA -0.181 44.893 45.100 -0.044 0.000 0.623 26 G HN 0.349 nan 8.290 nan 0.000 0.514 27 L N 0.410 121.595 121.223 -0.065 0.000 2.346 27 L HA 0.814 5.167 4.340 0.022 0.000 0.274 27 L C -0.115 176.704 176.870 -0.086 0.000 1.007 27 L CA -0.767 54.027 54.840 -0.076 0.000 0.818 27 L CB 2.156 44.163 42.059 -0.085 0.000 1.284 27 L HN 0.211 nan 8.230 nan 0.000 0.424 28 E N 1.924 122.074 120.200 -0.084 0.000 2.274 28 E HA 0.341 4.704 4.350 0.022 0.000 0.269 28 E C -1.615 174.937 176.600 -0.081 0.000 0.891 28 E CA -0.637 55.711 56.400 -0.087 0.000 0.784 28 E CB 2.508 32.172 29.700 -0.060 0.000 1.225 28 E HN 0.302 nan 8.360 nan 0.000 0.412 29 V N 5.538 125.396 119.914 -0.094 0.000 2.405 29 V HA 0.031 4.164 4.120 0.022 0.000 0.264 29 V C 1.268 177.377 176.094 0.025 0.000 1.048 29 V CA 0.065 62.359 62.300 -0.010 0.000 0.966 29 V CB 0.738 32.624 31.823 0.104 0.000 1.015 29 V HN 0.673 nan 8.190 nan 0.000 0.477 30 V N 2.191 122.103 119.914 -0.003 0.000 3.471 30 V HA 0.699 4.832 4.120 0.022 0.000 0.258 30 V C 0.683 176.785 176.094 0.014 0.000 1.192 30 V CA 0.802 63.101 62.300 -0.001 0.000 1.116 30 V CB 0.121 31.944 31.823 -0.000 0.000 0.792 30 V HN 0.861 nan 8.190 nan 0.000 0.459 31 A N -0.722 122.119 122.820 0.035 0.000 2.574 31 A HA 0.817 5.151 4.320 0.022 0.000 0.297 31 A C -1.343 176.302 177.584 0.102 0.000 1.062 31 A CA -0.395 51.715 52.037 0.123 0.000 0.686 31 A CB 2.276 21.532 19.000 0.426 0.000 1.285 31 A HN 0.411 nan 8.150 nan 0.000 0.403 32 V N 1.561 121.525 119.914 0.084 0.000 2.760 32 V HA 0.629 4.762 4.120 0.022 0.000 0.309 32 V C -0.871 175.341 176.094 0.197 0.000 1.077 32 V CA -0.591 61.732 62.300 0.038 0.000 0.910 32 V CB 2.290 33.909 31.823 -0.341 0.000 1.008 32 V HN 1.016 nan 8.190 nan 0.000 0.424 33 N N 3.306 122.169 118.700 0.272 0.000 2.249 33 N HA 0.609 5.362 4.740 0.022 0.000 0.296 33 N C -1.197 174.450 175.510 0.227 0.000 1.051 33 N CA -0.400 52.826 53.050 0.294 0.000 0.815 33 N CB 2.240 40.953 38.487 0.377 0.000 1.487 33 N HN 0.813 nan 8.380 nan 0.000 0.475 34 D N 1.653 122.159 120.400 0.178 0.000 3.309 34 D HA 0.299 4.952 4.640 0.022 0.000 0.335 34 D C -0.647 175.715 176.300 0.104 0.000 1.393 34 D CA -0.269 53.825 54.000 0.157 0.000 0.963 34 D CB 0.687 41.595 40.800 0.181 0.000 1.431 34 D HN 0.433 nan 8.370 nan 0.000 0.583 35 L N 0.829 122.098 121.223 0.077 0.000 3.014 35 L HA 0.251 4.604 4.340 0.022 0.000 0.263 35 L C 0.749 177.641 176.870 0.037 0.000 1.207 35 L CA 0.133 54.997 54.840 0.039 0.000 1.017 35 L CB 1.109 43.171 42.059 0.005 0.000 1.360 35 L HN 0.200 nan 8.230 nan 0.000 0.560 36 T N -1.324 113.260 114.554 0.051 0.000 2.604 36 T HA 0.362 4.725 4.350 0.022 0.000 0.267 36 T C -1.543 173.177 174.700 0.033 0.000 0.923 36 T CA -0.479 61.645 62.100 0.040 0.000 1.077 36 T CB 1.720 70.618 68.868 0.050 0.000 1.392 36 T HN 0.243 nan 8.240 nan 0.000 0.531 37 D N -0.433 119.982 120.400 0.024 0.000 2.506 37 D HA 0.379 5.032 4.640 0.022 0.000 0.254 37 D C 0.272 176.579 176.300 0.012 0.000 1.089 37 D CA -0.448 53.560 54.000 0.014 0.000 1.050 37 D CB 0.381 41.185 40.800 0.007 0.000 1.221 37 D HN 0.366 nan 8.370 nan 0.000 0.589 38 D N -0.538 119.868 120.400 0.011 0.000 2.149 38 D HA -0.124 4.529 4.640 0.022 0.000 0.201 38 D C 1.224 177.515 176.300 -0.016 0.000 0.972 38 D CA 1.046 55.058 54.000 0.020 0.000 0.835 38 D CB -0.183 40.649 40.800 0.054 0.000 0.966 38 D HN 0.557 nan 8.370 nan 0.000 0.476 39 D N 0.047 120.446 120.400 -0.002 0.000 2.106 39 D HA -0.199 4.455 4.640 0.022 0.000 0.191 39 D C 1.992 178.298 176.300 0.010 0.000 0.997 39 D CA 1.123 55.123 54.000 0.001 0.000 0.834 39 D CB -0.027 40.771 40.800 -0.004 0.000 0.956 39 D HN -0.020 nan 8.370 nan 0.000 0.448 40 M N -0.317 119.287 119.600 0.008 0.000 2.077 40 M HA -0.022 4.472 4.480 0.022 0.000 0.261 40 M C 1.953 178.280 176.300 0.045 0.000 1.070 40 M CA 1.375 56.696 55.300 0.035 0.000 1.125 40 M CB -0.415 32.202 32.600 0.028 0.000 1.339 40 M HN 0.148 nan 8.290 nan 0.000 0.409 41 L N -0.286 120.936 121.223 -0.002 0.000 1.990 41 L HA -0.244 4.109 4.340 0.022 0.000 0.213 41 L C 2.588 179.317 176.870 -0.235 0.000 1.072 41 L CA 1.519 56.338 54.840 -0.036 0.000 0.755 41 L CB -1.359 40.612 42.059 -0.147 0.000 0.889 41 L HN 0.476 nan 8.230 nan 0.000 0.432 42 A N -0.602 121.978 122.820 -0.401 0.000 1.883 42 A HA -0.321 4.012 4.320 0.022 0.000 0.217 42 A C 2.107 179.584 177.584 -0.178 0.000 1.186 42 A CA 2.148 53.918 52.037 -0.445 0.000 0.624 42 A CB -0.968 17.865 19.000 -0.278 0.000 0.822 42 A HN 0.561 nan 8.150 nan 0.000 0.444 43 H N -0.330 118.679 119.070 -0.101 0.000 2.352 43 H HA 0.002 4.571 4.556 0.022 0.000 0.299 43 H C 1.693 177.042 175.328 0.035 0.000 1.097 43 H CA 1.945 58.012 56.048 0.031 0.000 1.311 43 H CB -0.211 29.599 29.762 0.078 0.000 1.377 43 H HN 0.364 nan 8.280 nan 0.000 0.504 44 L N -0.326 120.915 121.223 0.030 0.000 2.291 44 L HA -0.074 4.279 4.340 0.022 0.000 0.214 44 L C 2.105 178.868 176.870 -0.178 0.000 1.120 44 L CA 0.390 55.207 54.840 -0.038 0.000 0.799 44 L CB -0.122 41.933 42.059 -0.007 0.000 0.925 44 L HN 0.340 nan 8.230 nan 0.000 0.446 45 L N -0.393 120.687 121.223 -0.239 0.000 2.127 45 L HA -0.080 4.273 4.340 0.022 0.000 0.203 45 L C 2.361 179.051 176.870 -0.300 0.000 1.080 45 L CA 1.633 56.266 54.840 -0.346 0.000 0.768 45 L CB -0.332 41.484 42.059 -0.405 0.000 0.924 45 L HN -0.023 nan 8.230 nan 0.000 0.444 46 K N -1.192 119.019 120.400 -0.316 0.000 2.057 46 K HA -0.109 4.224 4.320 0.022 0.000 0.207 46 K C -0.404 175.831 176.600 -0.607 0.000 1.049 46 K CA 1.356 57.368 56.287 -0.460 0.000 0.931 46 K CB -0.130 31.925 32.500 -0.743 0.000 0.714 46 K HN 0.204 nan 8.250 nan 0.000 0.440 47 Y N -0.207 119.982 120.300 -0.185 0.000 2.409 47 Y HA 0.330 4.892 4.550 0.021 0.000 0.343 47 Y C -0.687 175.142 175.900 -0.119 0.000 0.973 47 Y CA -1.625 56.376 58.100 -0.164 0.000 1.064 47 Y CB 1.709 39.997 38.460 -0.286 0.000 1.207 47 Y HN -0.136 nan 8.280 nan 0.000 0.452 48 D N 1.282 121.735 120.400 0.088 0.000 2.736 48 D HA 0.180 4.833 4.640 0.022 0.000 0.243 48 D C 0.318 176.643 176.300 0.041 0.000 1.304 48 D CA -0.143 53.878 54.000 0.034 0.000 0.934 48 D CB 2.098 42.901 40.800 0.005 0.000 1.382 48 D HN 0.620 nan 8.370 nan 0.000 0.571 49 T N 2.874 117.447 114.554 0.031 0.000 2.635 49 T HA -0.153 4.210 4.350 0.022 0.000 0.267 49 T C 1.796 176.504 174.700 0.013 0.000 1.040 49 T CA 1.274 63.389 62.100 0.026 0.000 1.156 49 T CB 0.087 68.971 68.868 0.026 0.000 0.863 49 T HN 0.454 nan 8.240 nan 0.000 0.430 50 M N 0.284 119.884 119.600 -0.001 0.000 2.486 50 M HA 0.192 4.685 4.480 0.022 0.000 0.264 50 M C 1.794 178.090 176.300 -0.007 0.000 1.125 50 M CA 0.934 56.226 55.300 -0.013 0.000 1.144 50 M CB -0.456 32.122 32.600 -0.037 0.000 1.353 50 M HN 0.162 nan 8.290 nan 0.000 0.466 51 Q N 0.271 120.072 119.800 0.002 0.000 2.282 51 Q HA 0.365 4.719 4.340 0.022 0.000 0.206 51 Q C 0.674 176.688 176.000 0.023 0.000 0.878 51 Q CA 0.433 56.241 55.803 0.008 0.000 0.944 51 Q CB 0.867 29.610 28.738 0.008 0.000 1.100 51 Q HN 0.555 nan 8.270 nan 0.000 0.509 52 G N 1.876 110.693 108.800 0.029 0.000 2.746 52 G HA2 -0.235 3.738 3.960 0.022 0.000 0.685 52 G HA3 -0.235 3.738 3.960 0.022 0.000 0.685 52 G C -0.772 174.162 174.900 0.057 0.000 1.350 52 G CA -0.859 44.265 45.100 0.040 0.000 0.837 52 G HN 0.200 nan 8.290 nan 0.000 0.564 53 R N -0.598 119.938 120.500 0.061 0.000 2.585 53 R HA 0.209 4.563 4.340 0.022 0.000 0.275 53 R C 0.573 176.908 176.300 0.058 0.000 1.018 53 R CA -0.099 56.027 56.100 0.044 0.000 1.072 53 R CB 0.265 30.585 30.300 0.033 0.000 0.953 53 R HN 0.506 nan 8.270 nan 0.000 0.419 54 F N 1.862 121.742 119.950 -0.115 0.000 2.529 54 F HA -0.074 4.466 4.527 0.022 0.000 0.365 54 F C 1.729 177.494 175.800 -0.059 0.000 1.102 54 F CA 0.461 58.417 58.000 -0.074 0.000 1.271 54 F CB 1.010 39.961 39.000 -0.082 0.000 1.120 54 F HN 0.577 nan 8.300 nan 0.000 0.579 55 T N 3.365 117.532 114.554 -0.645 0.000 2.788 55 T HA 0.084 4.448 4.350 0.022 0.000 0.268 55 T C 1.057 175.321 174.700 -0.727 0.000 1.044 55 T CA 1.170 62.926 62.100 -0.573 0.000 1.139 55 T CB -0.904 67.734 68.868 -0.383 0.000 0.867 55 T HN 0.732 nan 8.240 nan 0.000 0.454 56 G N 0.488 108.424 108.800 -1.440 0.000 2.525 56 G HA2 0.492 4.465 3.960 0.022 0.000 0.287 56 G HA3 0.492 4.465 3.960 0.022 0.000 0.287 56 G C -0.888 173.874 174.900 -0.230 0.000 1.350 56 G CA -0.641 44.036 45.100 -0.705 0.000 1.039 56 G HN 0.376 nan 8.290 nan 0.000 0.513 57 E N -0.367 119.834 120.200 0.001 0.000 2.174 57 E HA 0.403 4.766 4.350 0.022 0.000 0.282 57 E C -0.750 175.967 176.600 0.195 0.000 0.992 57 E CA -0.373 56.073 56.400 0.077 0.000 0.803 57 E CB 1.951 31.681 29.700 0.051 0.000 1.090 57 E HN 0.085 nan 8.360 nan 0.000 0.396 58 V N 2.620 122.633 119.914 0.166 0.000 2.487 58 V HA 0.338 4.471 4.120 0.022 0.000 0.298 58 V C -0.021 176.135 176.094 0.104 0.000 1.028 58 V CA -0.686 61.712 62.300 0.163 0.000 0.860 58 V CB 1.801 33.677 31.823 0.089 0.000 0.991 58 V HN 0.600 nan 8.190 nan 0.000 0.427 59 E N 3.216 123.496 120.200 0.132 0.000 2.260 59 E HA 0.498 4.862 4.350 0.022 0.000 0.266 59 E C -1.417 175.259 176.600 0.128 0.000 0.887 59 E CA -0.587 55.875 56.400 0.103 0.000 0.777 59 E CB 2.393 32.145 29.700 0.086 0.000 1.205 59 E HN 0.489 nan 8.360 nan 0.000 0.414 60 V N 4.820 124.792 119.914 0.097 0.000 2.521 60 V HA 0.141 4.274 4.120 0.022 0.000 0.286 60 V C 0.563 176.698 176.094 0.069 0.000 1.034 60 V CA -0.016 62.345 62.300 0.102 0.000 1.045 60 V CB 0.493 32.353 31.823 0.062 0.000 0.974 60 V HN 0.483 nan 8.190 nan 0.000 0.480 61 V N 1.681 121.630 119.914 0.059 0.000 3.155 61 V HA 0.679 4.813 4.120 0.022 0.000 0.313 61 V C -0.425 175.667 176.094 -0.004 0.000 1.162 61 V CA -1.233 61.079 62.300 0.020 0.000 1.048 61 V CB 2.034 33.861 31.823 0.007 0.000 1.092 61 V HN 0.612 nan 8.190 nan 0.000 0.447 62 D N 1.095 121.486 120.400 -0.015 0.000 2.458 62 D HA 0.452 5.105 4.640 0.022 0.000 0.243 62 D C 1.253 177.516 176.300 -0.062 0.000 1.146 62 D CA 1.884 55.867 54.000 -0.030 0.000 0.877 62 D CB 0.868 41.655 40.800 -0.021 0.000 1.176 62 D HN 1.498 nan 8.370 nan 0.000 0.461 63 G N 0.984 109.730 108.800 -0.090 0.000 2.199 63 G HA2 -0.135 3.838 3.960 0.022 0.000 0.254 63 G HA3 -0.135 3.838 3.960 0.022 0.000 0.254 63 G C 0.744 175.493 174.900 -0.251 0.000 0.982 63 G CA 0.465 45.466 45.100 -0.166 0.000 0.632 63 G HN 1.084 nan 8.290 nan 0.000 0.529 64 G N -0.925 107.772 108.800 -0.171 0.000 2.601 64 G HA2 0.636 4.609 3.960 0.022 0.000 0.080 64 G HA3 0.636 4.609 3.960 0.022 0.000 0.080 64 G C -0.723 174.175 174.900 -0.003 0.000 1.046 64 G CA 0.207 45.190 45.100 -0.196 0.000 1.143 64 G HN 1.704 nan 8.290 nan 0.000 0.507 65 F N -0.605 119.269 119.950 -0.128 0.000 2.641 65 F HA 0.857 5.396 4.527 0.021 0.000 0.308 65 F C -0.584 175.192 175.800 -0.041 0.000 1.105 65 F CA -1.398 56.551 58.000 -0.084 0.000 0.964 65 F CB 1.525 40.460 39.000 -0.107 0.000 1.294 65 F HN 0.422 nan 8.300 nan 0.000 0.442 66 R N 1.798 122.395 120.500 0.161 0.000 2.254 66 R HA 0.681 5.034 4.340 0.022 0.000 0.318 66 R C -1.505 174.932 176.300 0.228 0.000 1.031 66 R CA -0.801 55.372 56.100 0.122 0.000 0.905 66 R CB 1.855 32.209 30.300 0.091 0.000 1.050 66 R HN 0.667 nan 8.270 nan 0.000 0.456 67 V N 4.571 124.631 119.914 0.243 0.000 2.349 67 V HA 0.135 4.268 4.120 0.022 0.000 0.284 67 V C -0.006 176.235 176.094 0.244 0.000 1.014 67 V CA -0.823 61.683 62.300 0.343 0.000 0.826 67 V CB 1.101 33.244 31.823 0.533 0.000 1.009 67 V HN 0.975 nan 8.190 nan 0.000 0.431 68 N N 4.211 123.026 118.700 0.191 0.000 2.727 68 N HA -0.244 4.509 4.740 0.022 0.000 0.249 68 N C 1.215 176.772 175.510 0.078 0.000 1.048 68 N CA 0.725 53.839 53.050 0.106 0.000 0.714 68 N CB -0.834 37.706 38.487 0.088 0.000 0.959 68 N HN 1.320 nan 8.380 nan 0.000 0.544 69 G N -1.259 107.588 108.800 0.078 0.000 2.347 69 G HA2 -0.401 3.572 3.960 0.022 0.000 0.247 69 G HA3 -0.401 3.572 3.960 0.022 0.000 0.247 69 G C 0.192 175.121 174.900 0.048 0.000 1.037 69 G CA 0.784 45.916 45.100 0.053 0.000 0.622 69 G HN 0.373 nan 8.290 nan 0.000 0.521 70 K N 1.872 122.309 120.400 0.062 0.000 2.383 70 K HA 0.479 4.812 4.320 0.022 0.000 0.286 70 K C 0.410 177.027 176.600 0.029 0.000 1.051 70 K CA -0.074 56.239 56.287 0.044 0.000 0.974 70 K CB 1.015 33.547 32.500 0.053 0.000 0.968 70 K HN 0.448 nan 8.250 nan 0.000 0.475 71 E N 2.344 122.536 120.200 -0.013 0.000 2.316 71 E HA 0.130 4.493 4.350 0.022 0.000 0.275 71 E C -0.984 175.535 176.600 -0.135 0.000 1.029 71 E CA -0.402 55.956 56.400 -0.071 0.000 0.871 71 E CB 0.713 30.375 29.700 -0.063 0.000 1.022 71 E HN 0.187 nan 8.360 nan 0.000 0.418 72 V N 5.779 125.505 119.914 -0.314 0.000 2.409 72 V HA 0.226 4.359 4.120 0.022 0.000 0.291 72 V C -0.082 175.676 176.094 -0.559 0.000 1.020 72 V CA -0.996 61.020 62.300 -0.474 0.000 0.848 72 V CB 1.571 32.893 31.823 -0.834 0.000 0.990 72 V HN 0.563 nan 8.190 nan 0.000 0.430 73 K N 3.200 123.391 120.400 -0.349 0.000 2.322 73 K HA 0.450 4.783 4.320 0.022 0.000 0.283 73 K C 0.286 176.557 176.600 -0.548 0.000 1.042 73 K CA 0.126 56.173 56.287 -0.399 0.000 0.958 73 K CB 1.587 33.984 32.500 -0.172 0.000 0.984 73 K HN 0.893 nan 8.250 nan 0.000 0.473 74 S N 2.450 117.717 115.700 -0.721 0.000 2.536 74 S HA 0.806 5.289 4.470 0.022 0.000 0.298 74 S C -0.694 173.384 174.600 -0.869 0.000 1.083 74 S CA -0.766 57.094 58.200 -0.566 0.000 0.995 74 S CB 0.840 63.897 63.200 -0.239 0.000 1.058 74 S HN 0.333 nan 8.310 nan 0.000 0.488 75 F N 0.509 120.461 119.950 0.003 0.000 2.599 75 F HA 0.600 5.139 4.527 0.021 0.000 0.311 75 F C 0.333 176.135 175.800 0.004 0.000 1.076 75 F CA -0.871 57.122 58.000 -0.012 0.000 0.937 75 F CB 2.582 41.552 39.000 -0.050 0.000 1.282 75 F HN 0.718 nan 8.300 nan 0.000 0.460 76 S N 0.298 116.100 115.700 0.171 0.000 2.078 76 S HA 0.499 4.983 4.470 0.022 0.000 0.168 76 S C -0.927 173.717 174.600 0.074 0.000 1.542 76 S CA -0.548 57.712 58.200 0.099 0.000 1.223 76 S CB 0.374 63.608 63.200 0.057 0.000 1.152 76 S HN 0.565 nan 8.310 nan 0.000 0.452 77 E N 2.750 122.993 120.200 0.073 0.000 2.220 77 E HA 0.455 4.818 4.350 0.022 0.000 0.256 77 E C -2.093 174.522 176.600 0.024 0.000 0.881 77 E CA -2.184 54.227 56.400 0.018 0.000 0.766 77 E CB 1.598 31.271 29.700 -0.044 0.000 1.187 77 E HN 0.213 nan 8.360 nan 0.000 0.419 78 P HA -0.020 nan 4.420 nan 0.000 0.225 78 P C -0.191 177.154 177.300 0.075 0.000 1.156 78 P CA 0.439 63.553 63.100 0.023 0.000 0.787 78 P CB 0.279 31.960 31.700 -0.033 0.000 0.802 79 D N 0.127 120.547 120.400 0.033 0.000 2.411 79 D HA 0.324 4.977 4.640 0.022 0.000 0.225 79 D C 1.295 177.582 176.300 -0.022 0.000 1.156 79 D CA -0.421 53.606 54.000 0.045 0.000 0.874 79 D CB 0.834 41.633 40.800 -0.000 0.000 1.034 79 D HN -0.099 nan 8.370 nan 0.000 0.502 80 A N 3.121 125.935 122.820 -0.010 0.000 1.986 80 A HA -0.205 4.128 4.320 0.022 0.000 0.220 80 A C 2.087 179.487 177.584 -0.307 0.000 1.171 80 A CA 1.987 53.851 52.037 -0.287 0.000 0.640 80 A CB -0.659 17.809 19.000 -0.887 0.000 0.811 80 A HN 0.630 nan 8.150 nan 0.000 0.451 81 S N -0.735 114.849 115.700 -0.194 0.000 2.547 81 S HA -0.032 4.451 4.470 0.022 0.000 0.235 81 S C 1.467 175.949 174.600 -0.197 0.000 0.980 81 S CA 1.145 59.246 58.200 -0.165 0.000 0.941 81 S CB -0.224 62.927 63.200 -0.082 0.000 0.763 81 S HN 0.608 nan 8.310 nan 0.000 0.532 82 K N 0.374 120.641 120.400 -0.222 0.000 2.426 82 K HA 0.276 4.610 4.320 0.022 0.000 0.193 82 K C 0.001 176.360 176.600 -0.402 0.000 1.028 82 K CA -0.045 56.097 56.287 -0.242 0.000 1.047 82 K CB -0.118 32.277 32.500 -0.175 0.000 0.821 82 K HN 0.429 nan 8.250 nan 0.000 0.513 83 L N 2.786 123.640 121.223 -0.615 0.000 2.397 83 L HA 0.102 4.455 4.340 0.022 0.000 0.271 83 L C -1.758 174.479 176.870 -1.054 0.000 1.148 83 L CA -1.602 52.582 54.840 -1.093 0.000 0.825 83 L CB 0.313 41.347 42.059 -1.708 0.000 1.117 83 L HN -0.109 nan 8.230 nan 0.000 0.456 84 P HA -0.010 nan 4.420 nan 0.000 0.220 84 P C 0.426 177.655 177.300 -0.119 0.000 1.778 84 P CA 0.099 62.907 63.100 -0.488 0.000 0.912 84 P CB -0.285 31.145 31.700 -0.449 0.000 1.861 85 W N 0.659 121.882 121.300 -0.129 0.000 2.402 85 W HA -0.056 4.617 4.660 0.021 0.000 0.286 85 W C 2.034 178.527 176.519 -0.042 0.000 1.221 85 W CA -0.143 57.161 57.345 -0.068 0.000 1.257 85 W CB -0.322 29.118 29.460 -0.035 0.000 1.120 85 W HN 0.103 nan 8.180 nan 0.000 0.551 86 K N 0.358 120.864 120.400 0.176 0.000 2.002 86 K HA -0.178 4.155 4.320 0.022 0.000 0.209 86 K C 1.395 178.042 176.600 0.079 0.000 1.048 86 K CA 1.592 57.937 56.287 0.097 0.000 0.930 86 K CB -0.542 31.986 32.500 0.047 0.000 0.714 86 K HN 0.039 nan 8.250 nan 0.000 0.438 87 D N 0.912 121.350 120.400 0.064 0.000 2.218 87 D HA -0.105 4.548 4.640 0.022 0.000 0.204 87 D C 1.632 177.981 176.300 0.081 0.000 0.976 87 D CA 0.995 55.028 54.000 0.055 0.000 0.853 87 D CB 0.107 40.928 40.800 0.035 0.000 0.939 87 D HN 0.186 nan 8.370 nan 0.000 0.481 88 L N -0.252 121.048 121.223 0.128 0.000 2.607 88 L HA 0.121 4.474 4.340 0.022 0.000 0.228 88 L C -0.186 176.734 176.870 0.083 0.000 1.123 88 L CA -0.083 54.838 54.840 0.134 0.000 0.890 88 L CB -0.412 41.786 42.059 0.232 0.000 1.103 88 L HN -0.070 nan 8.230 nan 0.000 0.468 89 N N 0.824 119.568 118.700 0.073 0.000 2.725 89 N HA -0.175 4.578 4.740 0.022 0.000 0.251 89 N C -0.209 175.301 175.510 0.001 0.000 1.031 89 N CA 0.017 53.089 53.050 0.036 0.000 0.720 89 N CB -0.778 37.721 38.487 0.020 0.000 0.930 89 N HN 0.147 nan 8.380 nan 0.000 0.543 90 I N 0.524 121.087 120.570 -0.012 0.000 2.618 90 I HA -0.053 4.130 4.170 0.022 0.000 0.284 90 I C 1.407 177.457 176.117 -0.110 0.000 1.146 90 I CA 0.577 61.800 61.300 -0.128 0.000 1.425 90 I CB 0.530 38.332 38.000 -0.329 0.000 1.383 90 I HN 0.246 nan 8.210 nan 0.000 0.562 91 D N 4.630 124.957 120.400 -0.121 0.000 2.369 91 D HA 0.092 4.745 4.640 0.022 0.000 0.231 91 D C 0.194 176.428 176.300 -0.110 0.000 0.967 91 D CA 1.139 55.085 54.000 -0.090 0.000 0.905 91 D CB 0.804 41.561 40.800 -0.071 0.000 1.044 91 D HN 0.257 nan 8.370 nan 0.000 0.487 92 V N 1.574 121.396 119.914 -0.153 0.000 2.686 92 V HA 0.281 4.414 4.120 0.022 0.000 0.306 92 V C -0.246 175.692 176.094 -0.260 0.000 1.065 92 V CA -0.880 61.324 62.300 -0.161 0.000 0.894 92 V CB 2.859 34.620 31.823 -0.105 0.000 1.004 92 V HN -0.230 nan 8.190 nan 0.000 0.424 93 V N 5.348 125.079 119.914 -0.304 0.000 2.370 93 V HA 0.363 4.496 4.120 0.022 0.000 0.279 93 V C 0.108 176.047 176.094 -0.259 0.000 1.029 93 V CA -0.468 61.581 62.300 -0.419 0.000 0.870 93 V CB 1.543 32.953 31.823 -0.688 0.000 0.984 93 V HN 0.628 nan 8.190 nan 0.000 0.451 94 L N 4.473 125.589 121.223 -0.178 0.000 2.325 94 L HA 0.323 4.676 4.340 0.022 0.000 0.284 94 L C 0.376 177.221 176.870 -0.040 0.000 1.089 94 L CA -0.114 54.687 54.840 -0.065 0.000 0.836 94 L CB 0.918 42.975 42.059 -0.004 0.000 1.184 94 L HN 0.699 nan 8.230 nan 0.000 0.444 95 E N 3.348 123.544 120.200 -0.006 0.000 2.014 95 E HA 0.182 4.545 4.350 0.022 0.000 0.275 95 E C -0.504 176.197 176.600 0.168 0.000 0.997 95 E CA -0.408 56.032 56.400 0.067 0.000 0.804 95 E CB 0.474 30.223 29.700 0.082 0.000 1.090 95 E HN 0.530 nan 8.360 nan 0.000 0.401 96 C N 3.350 122.768 119.300 0.197 0.000 2.969 96 C HA 0.184 4.657 4.460 0.022 0.000 0.260 96 C C 1.592 176.730 174.990 0.245 0.000 1.618 96 C CA 0.209 59.352 59.018 0.209 0.000 1.774 96 C CB -1.212 26.640 27.740 0.185 0.000 3.063 96 C HN 0.817 nan 8.230 nan 0.000 0.506 97 T N -2.586 112.159 114.554 0.319 0.000 3.035 97 T HA 0.281 4.644 4.350 0.022 0.000 0.259 97 T C 1.846 176.816 174.700 0.451 0.000 1.078 97 T CA 1.462 63.798 62.100 0.394 0.000 1.132 97 T CB -0.131 69.034 68.868 0.494 0.000 0.900 97 T HN 1.059 nan 8.240 nan 0.000 0.480 98 G N 0.558 109.556 108.800 0.329 0.000 2.179 98 G HA2 -0.239 3.734 3.960 0.022 0.000 0.260 98 G HA3 -0.239 3.734 3.960 0.022 0.000 0.260 98 G C 0.419 175.328 174.900 0.015 0.000 0.977 98 G CA 0.249 45.440 45.100 0.152 0.000 0.641 98 G HN 0.561 nan 8.290 nan 0.000 0.533 99 F N -0.970 119.048 119.950 0.114 0.000 2.682 99 F HA 0.462 5.006 4.527 0.028 0.000 0.308 99 F C 1.029 176.695 175.800 -0.223 0.000 1.093 99 F CA -0.217 57.751 58.000 -0.053 0.000 1.244 99 F CB 0.665 39.607 39.000 -0.097 0.000 1.052 99 F HN 0.189 nan 8.300 nan 0.000 0.573 100 Y N -0.396 120.041 120.300 0.228 0.000 2.672 100 Y HA 0.133 4.695 4.550 0.019 0.000 0.272 100 Y C 1.008 176.990 175.900 0.136 0.000 1.055 100 Y CA -0.788 57.420 58.100 0.179 0.000 1.151 100 Y CB -0.009 38.587 38.460 0.225 0.000 1.190 100 Y HN -0.122 nan 8.280 nan 0.000 0.574 101 T N -2.461 112.198 114.554 0.175 0.000 4.099 101 T HA 0.311 4.674 4.350 0.022 0.000 0.223 101 T C -0.477 174.284 174.700 0.102 0.000 0.968 101 T CA -0.093 62.084 62.100 0.128 0.000 0.966 101 T CB -0.372 68.538 68.868 0.070 0.000 1.328 101 T HN 0.343 nan 8.240 nan 0.000 0.783 102 D N -0.549 119.930 120.400 0.133 0.000 2.769 102 D HA 0.229 4.882 4.640 0.022 0.000 0.219 102 D C 0.685 177.059 176.300 0.123 0.000 1.245 102 D CA -0.811 53.252 54.000 0.104 0.000 0.801 102 D CB 1.559 42.407 40.800 0.081 0.000 1.598 102 D HN -0.015 nan 8.370 nan 0.000 0.485 103 K N 1.314 121.771 120.400 0.096 0.000 2.009 103 K HA -0.160 4.173 4.320 0.022 0.000 0.210 103 K C 0.657 177.318 176.600 0.102 0.000 1.049 103 K CA 1.637 57.981 56.287 0.095 0.000 0.929 103 K CB 0.002 32.545 32.500 0.072 0.000 0.714 103 K HN 0.482 nan 8.250 nan 0.000 0.440 104 D N 0.481 120.933 120.400 0.088 0.000 2.117 104 D HA -0.128 4.526 4.640 0.022 0.000 0.197 104 D C 1.868 178.235 176.300 0.112 0.000 0.987 104 D CA 1.182 55.232 54.000 0.084 0.000 0.829 104 D CB 0.013 40.851 40.800 0.063 0.000 0.961 104 D HN 0.218 nan 8.370 nan 0.000 0.460 105 K N 0.516 121.000 120.400 0.140 0.000 2.026 105 K HA -0.037 4.296 4.320 0.022 0.000 0.208 105 K C 2.098 178.895 176.600 0.329 0.000 1.048 105 K CA 1.121 57.539 56.287 0.218 0.000 0.929 105 K CB -0.097 32.513 32.500 0.183 0.000 0.713 105 K HN 0.004 nan 8.250 nan 0.000 0.439 106 A N 1.076 124.074 122.820 0.296 0.000 2.070 106 A HA -0.232 4.101 4.320 0.022 0.000 0.220 106 A C 2.004 179.695 177.584 0.179 0.000 1.159 106 A CA 1.530 53.728 52.037 0.268 0.000 0.656 106 A CB -0.457 18.694 19.000 0.252 0.000 0.800 106 A HN 0.308 nan 8.150 nan 0.000 0.453 107 Q N 0.203 120.086 119.800 0.139 0.000 2.297 107 Q HA -0.105 4.248 4.340 0.022 0.000 0.208 107 Q C 1.846 177.889 176.000 0.071 0.000 0.981 107 Q CA 1.802 57.666 55.803 0.103 0.000 0.876 107 Q CB -0.673 28.115 28.738 0.083 0.000 0.921 107 Q HN 0.594 nan 8.270 nan 0.000 0.446 108 A N 0.130 122.967 122.820 0.029 0.000 1.958 108 A HA -0.285 4.049 4.320 0.022 0.000 0.221 108 A C 1.824 179.358 177.584 -0.084 0.000 1.178 108 A CA 1.890 53.892 52.037 -0.059 0.000 0.642 108 A CB -1.034 17.902 19.000 -0.106 0.000 0.816 108 A HN 0.629 nan 8.150 nan 0.000 0.453 109 H N -0.412 118.690 119.070 0.054 0.000 2.353 109 H HA -0.088 4.480 4.556 0.021 0.000 0.300 109 H C 2.203 177.646 175.328 0.192 0.000 1.090 109 H CA 1.636 57.792 56.048 0.180 0.000 1.327 109 H CB -0.303 29.539 29.762 0.133 0.000 1.383 109 H HN 0.404 nan 8.280 nan 0.000 0.508 110 I N 1.056 121.757 120.570 0.219 0.000 2.179 110 I HA -0.196 3.987 4.170 0.022 0.000 0.242 110 I C 2.271 178.453 176.117 0.108 0.000 1.088 110 I CA 1.054 62.438 61.300 0.139 0.000 1.357 110 I CB -1.101 36.956 38.000 0.096 0.000 1.051 110 I HN 0.136 nan 8.210 nan 0.000 0.409 111 E N 1.030 121.277 120.200 0.079 0.000 2.118 111 E HA -0.159 4.205 4.350 0.022 0.000 0.195 111 E C 2.173 178.794 176.600 0.036 0.000 0.992 111 E CA 1.658 58.083 56.400 0.043 0.000 0.804 111 E CB -0.203 29.508 29.700 0.018 0.000 0.741 111 E HN 0.504 nan 8.360 nan 0.000 0.458 112 A N -1.273 121.578 122.820 0.053 0.000 2.206 112 A HA 0.301 4.634 4.320 0.022 0.000 0.211 112 A C 1.702 179.350 177.584 0.106 0.000 1.158 112 A CA 1.119 53.158 52.037 0.003 0.000 0.761 112 A CB -0.062 18.852 19.000 -0.143 0.000 0.801 112 A HN 0.365 nan 8.150 nan 0.000 0.473 113 G N -2.477 106.427 108.800 0.174 0.000 2.296 113 G HA2 0.209 4.183 3.960 0.022 0.000 0.188 113 G HA3 0.209 4.183 3.960 0.022 0.000 0.188 113 G C 0.449 175.454 174.900 0.175 0.000 1.000 113 G CA 0.010 45.210 45.100 0.166 0.000 0.672 113 G HN 1.379 nan 8.290 nan 0.000 0.483 114 A N 0.528 123.481 122.820 0.222 0.000 2.425 114 A HA 0.653 4.986 4.320 0.022 0.000 0.242 114 A C 1.324 178.928 177.584 0.034 0.000 1.077 114 A CA 1.093 53.160 52.037 0.050 0.000 0.781 114 A CB 0.382 19.334 19.000 -0.079 0.000 1.020 114 A HN 0.299 nan 8.150 nan 0.000 0.494 115 K N 0.418 120.810 120.400 -0.012 0.000 2.098 115 K HA 0.028 4.361 4.320 0.022 0.000 0.203 115 K C 0.147 176.747 176.600 -0.001 0.000 1.051 115 K CA 1.076 57.361 56.287 -0.002 0.000 0.957 115 K CB 0.008 32.498 32.500 -0.016 0.000 0.738 115 K HN 0.649 nan 8.250 nan 0.000 0.447 116 K N 0.533 120.918 120.400 -0.026 0.000 2.482 116 K HA 0.437 4.770 4.320 0.022 0.000 0.257 116 K C -1.372 175.204 176.600 -0.041 0.000 0.969 116 K CA -0.713 55.564 56.287 -0.016 0.000 0.842 116 K CB 3.047 35.538 32.500 -0.016 0.000 1.359 116 K HN -0.262 nan 8.250 nan 0.000 0.441 117 V N 2.272 122.179 119.914 -0.011 0.000 2.588 117 V HA 0.369 4.503 4.120 0.022 0.000 0.304 117 V C -1.271 174.824 176.094 0.001 0.000 1.042 117 V CA -0.926 61.355 62.300 -0.032 0.000 0.877 117 V CB 1.663 33.503 31.823 0.028 0.000 0.996 117 V HN 0.525 nan 8.190 nan 0.000 0.425 118 L N 6.413 127.627 121.223 -0.016 0.000 2.298 118 L HA 0.644 4.997 4.340 0.022 0.000 0.284 118 L C -0.504 176.397 176.870 0.052 0.000 1.013 118 L CA 0.104 54.959 54.840 0.026 0.000 0.824 118 L CB 1.076 43.144 42.059 0.016 0.000 1.221 118 L HN 0.546 nan 8.230 nan 0.000 0.418 119 I N 3.804 124.431 120.570 0.095 0.000 2.342 119 I HA 0.213 4.396 4.170 0.022 0.000 0.291 119 I C 0.884 177.106 176.117 0.174 0.000 1.010 119 I CA -0.226 61.155 61.300 0.134 0.000 1.308 119 I CB 1.617 39.705 38.000 0.146 0.000 1.400 119 I HN 0.787 nan 8.210 nan 0.000 0.488 120 S N 5.122 120.945 115.700 0.206 0.000 2.930 120 S HA 0.611 5.094 4.470 0.022 0.000 0.257 120 S C 0.090 174.852 174.600 0.270 0.000 1.208 120 S CA -0.223 58.170 58.200 0.322 0.000 1.233 120 S CB -0.377 63.007 63.200 0.307 0.000 0.900 120 S HN 0.771 nan 8.310 nan 0.000 0.472 121 A N 0.691 123.634 122.820 0.205 0.000 2.544 121 A HA 0.736 5.069 4.320 0.022 0.000 0.291 121 A C -3.336 174.304 177.584 0.093 0.000 1.055 121 A CA -1.501 50.583 52.037 0.078 0.000 0.651 121 A CB 0.013 19.042 19.000 0.048 0.000 1.296 121 A HN 0.303 nan 8.150 nan 0.000 0.431 122 P HA 0.469 nan 4.420 nan 0.000 0.270 122 P C -0.459 176.875 177.300 0.058 0.000 1.223 122 P CA 0.448 63.581 63.100 0.054 0.000 0.785 122 P CB 0.885 32.601 31.700 0.028 0.000 0.923 123 A N 0.667 123.524 122.820 0.061 0.000 2.549 123 A HA 0.661 4.994 4.320 0.022 0.000 0.297 123 A C -0.311 177.305 177.584 0.054 0.000 1.061 123 A CA -0.451 51.625 52.037 0.065 0.000 0.690 123 A CB 0.779 19.832 19.000 0.089 0.000 1.287 123 A HN 0.523 nan 8.150 nan 0.000 0.402 124 T N -0.387 114.196 114.554 0.049 0.000 2.874 124 T HA 0.799 5.162 4.350 0.022 0.000 0.281 124 T C 0.761 175.489 174.700 0.047 0.000 0.994 124 T CA 0.336 62.460 62.100 0.040 0.000 1.015 124 T CB 1.252 70.139 68.868 0.031 0.000 1.028 124 T HN 2.685 nan 8.240 nan 0.000 0.523 125 G N 0.731 109.555 108.800 0.040 0.000 2.526 125 G HA2 -0.025 3.948 3.960 0.022 0.000 0.250 125 G HA3 -0.025 3.948 3.960 0.022 0.000 0.250 125 G C -0.964 173.960 174.900 0.039 0.000 1.289 125 G CA -0.280 44.844 45.100 0.041 0.000 0.947 125 G HN 0.989 nan 8.290 nan 0.000 0.517 126 D N 0.669 121.092 120.400 0.039 0.000 2.563 126 D HA 0.521 5.174 4.640 0.022 0.000 0.222 126 D C 0.263 176.587 176.300 0.040 0.000 1.145 126 D CA 0.018 54.039 54.000 0.035 0.000 1.001 126 D CB -0.517 40.302 40.800 0.031 0.000 1.049 126 D HN 0.935 nan 8.370 nan 0.000 0.515 127 L N -0.784 120.464 121.223 0.042 0.000 2.479 127 L HA 0.649 5.002 4.340 0.022 0.000 0.255 127 L C -0.566 176.331 176.870 0.045 0.000 1.026 127 L CA -1.136 53.733 54.840 0.048 0.000 0.842 127 L CB 1.032 43.127 42.059 0.059 0.000 1.444 127 L HN -0.255 nan 8.230 nan 0.000 0.409 128 K N -0.035 120.394 120.400 0.049 0.000 2.174 128 K HA 0.666 4.999 4.320 0.022 0.000 0.275 128 K C -0.774 175.859 176.600 0.056 0.000 1.015 128 K CA -0.512 55.803 56.287 0.046 0.000 0.933 128 K CB 1.300 33.828 32.500 0.046 0.000 1.025 128 K HN 0.720 nan 8.250 nan 0.000 0.463 129 T N 3.598 118.181 114.554 0.049 0.000 2.772 129 T HA 0.388 4.751 4.350 0.022 0.000 0.288 129 T C -0.370 174.363 174.700 0.056 0.000 0.994 129 T CA -0.631 61.504 62.100 0.059 0.000 0.951 129 T CB 0.349 69.248 68.868 0.050 0.000 0.933 129 T HN 0.249 nan 8.240 nan 0.000 0.447 130 I N 3.899 124.514 120.570 0.075 0.000 2.406 130 I HA 0.422 4.605 4.170 0.022 0.000 0.290 130 I C -0.237 175.932 176.117 0.087 0.000 0.999 130 I CA -1.033 60.312 61.300 0.075 0.000 1.124 130 I CB 1.685 39.745 38.000 0.100 0.000 1.289 130 I HN 0.292 nan 8.210 nan 0.000 0.441 131 V N 6.839 126.793 119.914 0.067 0.000 2.357 131 V HA 0.284 4.417 4.120 0.022 0.000 0.284 131 V C -0.035 176.111 176.094 0.086 0.000 1.018 131 V CA -0.789 61.558 62.300 0.078 0.000 0.841 131 V CB 1.483 33.332 31.823 0.043 0.000 0.991 131 V HN 0.496 nan 8.190 nan 0.000 0.437 132 F N 6.033 125.965 119.950 -0.031 0.000 2.608 132 F HA 0.115 4.652 4.527 0.016 0.000 0.380 132 F C 1.436 177.224 175.800 -0.021 0.000 1.083 132 F CA 0.955 58.896 58.000 -0.099 0.000 1.266 132 F CB 0.159 39.034 39.000 -0.208 0.000 1.076 132 F HN 0.750 nan 8.300 nan 0.000 0.574 133 N N 2.399 120.806 118.700 -0.488 0.000 2.878 133 N HA -0.213 4.540 4.740 0.022 0.000 0.247 133 N C 0.625 176.099 175.510 -0.060 0.000 1.021 133 N CA 1.478 54.431 53.050 -0.162 0.000 0.873 133 N CB -1.172 37.318 38.487 0.006 0.000 1.128 133 N HN 0.725 nan 8.380 nan 0.000 0.571 134 T N -0.867 113.649 114.554 -0.064 0.000 3.098 134 T HA 0.100 4.464 4.350 0.022 0.000 0.246 134 T C 1.104 175.731 174.700 -0.121 0.000 0.983 134 T CA 0.861 62.908 62.100 -0.087 0.000 1.094 134 T CB 0.266 69.089 68.868 -0.074 0.000 1.035 134 T HN 0.452 nan 8.240 nan 0.000 0.456 135 N N 1.116 119.745 118.700 -0.118 0.000 2.301 135 N HA -0.023 4.730 4.740 0.022 0.000 0.247 135 N C 0.933 176.334 175.510 -0.181 0.000 1.347 135 N CA -0.153 52.807 53.050 -0.150 0.000 0.844 135 N CB -0.658 37.780 38.487 -0.082 0.000 1.332 135 N HN 0.525 nan 8.380 nan 0.000 0.494 136 H N 0.001 118.886 119.070 -0.309 0.000 2.457 136 H HA 0.030 4.598 4.556 0.020 0.000 0.294 136 H C 0.704 175.831 175.328 -0.335 0.000 1.064 136 H CA 0.892 56.722 56.048 -0.364 0.000 1.330 136 H CB -0.006 29.349 29.762 -0.678 0.000 1.395 136 H HN 0.270 nan 8.280 nan 0.000 0.541 137 Q N 0.707 120.007 119.800 -0.833 0.000 2.500 137 Q HA -0.055 4.298 4.340 0.022 0.000 0.213 137 Q C 1.555 177.466 176.000 -0.149 0.000 0.974 137 Q CA 0.709 56.249 55.803 -0.439 0.000 0.918 137 Q CB 0.178 28.644 28.738 -0.454 0.000 0.980 137 Q HN 0.697 nan 8.270 nan 0.000 0.505 138 E N -0.021 120.105 120.200 -0.123 0.000 2.418 138 E HA -0.056 4.307 4.350 0.022 0.000 0.197 138 E C -0.220 176.392 176.600 0.019 0.000 1.026 138 E CA 0.136 56.511 56.400 -0.042 0.000 0.862 138 E CB 0.120 29.796 29.700 -0.040 0.000 0.799 138 E HN 0.339 nan 8.360 nan 0.000 0.518 139 L N 2.323 123.589 121.223 0.072 0.000 2.331 139 L HA 0.058 4.411 4.340 0.022 0.000 0.278 139 L C 0.569 177.517 176.870 0.130 0.000 1.106 139 L CA -0.264 54.657 54.840 0.135 0.000 0.824 139 L CB 0.565 42.771 42.059 0.246 0.000 1.142 139 L HN 0.049 nan 8.230 nan 0.000 0.443 140 D N 0.825 121.270 120.400 0.076 0.000 2.563 140 D HA 0.175 4.829 4.640 0.022 0.000 0.237 140 D C 1.026 177.339 176.300 0.022 0.000 1.282 140 D CA 0.318 54.345 54.000 0.045 0.000 0.816 140 D CB 0.920 41.737 40.800 0.028 0.000 1.066 140 D HN 0.683 nan 8.370 nan 0.000 0.501 141 G N 0.863 109.677 108.800 0.023 0.000 2.284 141 G HA2 -0.393 3.580 3.960 0.022 0.000 0.247 141 G HA3 -0.393 3.580 3.960 0.022 0.000 0.247 141 G C 1.315 176.221 174.900 0.010 0.000 1.012 141 G CA 0.781 45.882 45.100 0.002 0.000 0.618 141 G HN 0.802 nan 8.290 nan 0.000 0.521 142 S N 0.416 116.126 115.700 0.017 0.000 2.481 142 S HA 0.254 4.737 4.470 0.022 0.000 0.231 142 S C 0.705 175.320 174.600 0.024 0.000 0.996 142 S CA 1.295 59.506 58.200 0.018 0.000 0.942 142 S CB 0.142 63.352 63.200 0.018 0.000 0.768 142 S HN 0.611 nan 8.310 nan 0.000 0.520 143 E N 1.903 122.122 120.200 0.032 0.000 2.373 143 E HA 0.319 4.682 4.350 0.022 0.000 0.267 143 E C 1.105 177.725 176.600 0.035 0.000 1.032 143 E CA 0.515 56.938 56.400 0.038 0.000 0.889 143 E CB 1.041 30.772 29.700 0.051 0.000 0.984 143 E HN 0.484 nan 8.360 nan 0.000 0.425 144 T N -1.925 112.652 114.554 0.038 0.000 2.969 144 T HA 0.222 4.585 4.350 0.022 0.000 0.250 144 T C 0.368 175.096 174.700 0.046 0.000 1.021 144 T CA -0.251 61.872 62.100 0.037 0.000 1.003 144 T CB 0.396 69.287 68.868 0.039 0.000 1.040 144 T HN 0.153 nan 8.240 nan 0.000 0.492 145 V N 2.171 122.118 119.914 0.055 0.000 2.525 145 V HA 0.692 4.825 4.120 0.022 0.000 0.299 145 V C -0.961 175.174 176.094 0.068 0.000 1.034 145 V CA -0.825 61.515 62.300 0.067 0.000 0.863 145 V CB 1.939 33.811 31.823 0.081 0.000 0.999 145 V HN 0.260 nan 8.190 nan 0.000 0.423 146 V N 2.853 122.810 119.914 0.071 0.000 2.876 146 V HA 0.623 4.756 4.120 0.022 0.000 0.312 146 V C -0.051 176.096 176.094 0.088 0.000 1.085 146 V CA -0.579 61.767 62.300 0.077 0.000 0.945 146 V CB 2.383 34.254 31.823 0.079 0.000 1.017 146 V HN 0.828 nan 8.190 nan 0.000 0.428 147 S N 1.864 117.619 115.700 0.092 0.000 2.489 147 S HA 0.551 5.034 4.470 0.022 0.000 0.291 147 S C 0.995 175.667 174.600 0.121 0.000 1.151 147 S CA 0.184 58.449 58.200 0.109 0.000 1.082 147 S CB 1.388 64.647 63.200 0.099 0.000 1.019 147 S HN 1.132 nan 8.310 nan 0.000 0.492 148 G N 2.584 111.479 108.800 0.159 0.000 3.181 148 G HA2 0.498 4.471 3.960 0.022 0.000 0.219 148 G HA3 0.498 4.471 3.960 0.022 0.000 0.219 148 G C 0.755 175.811 174.900 0.260 0.000 1.182 148 G CA 0.357 45.556 45.100 0.165 0.000 0.791 148 G HN 1.591 nan 8.290 nan 0.000 0.537 149 A N -0.409 122.540 122.820 0.214 0.000 6.359 149 A HA 0.072 4.405 4.320 0.022 0.000 0.256 149 A C 0.910 178.623 177.584 0.216 0.000 2.122 149 A CA 0.704 52.851 52.037 0.184 0.000 0.707 149 A CB -1.605 17.481 19.000 0.143 0.000 1.048 149 A HN 1.920 nan 8.150 nan 0.000 0.373 150 S N -1.306 114.444 115.700 0.083 0.000 2.713 150 S HA 0.498 4.981 4.470 0.022 0.000 0.283 150 S C 1.579 176.131 174.600 -0.079 0.000 1.161 150 S CA 0.153 58.293 58.200 -0.101 0.000 0.999 150 S CB 0.812 63.965 63.200 -0.079 0.000 1.039 150 S HN 2.397 nan 8.310 nan 0.000 0.548 151 C N 0.160 119.301 119.300 -0.266 0.000 2.413 151 C HA -0.070 4.403 4.460 0.022 0.000 0.276 151 C C 2.551 177.472 174.990 -0.115 0.000 1.236 151 C CA 1.388 60.416 59.018 0.016 0.000 1.735 151 C CB -2.365 25.457 27.740 0.137 0.000 2.031 151 C HN 0.904 nan 8.230 nan 0.000 0.474 152 T N 1.143 115.607 114.554 -0.151 0.000 2.788 152 T HA -0.120 4.243 4.350 0.022 0.000 0.268 152 T C 1.830 176.374 174.700 -0.261 0.000 1.044 152 T CA 2.292 64.184 62.100 -0.347 0.000 1.139 152 T CB -0.700 68.117 68.868 -0.085 0.000 0.867 152 T HN 0.727 nan 8.240 nan 0.000 0.454 153 T N 2.472 116.959 114.554 -0.112 0.000 2.708 153 T HA -0.092 4.272 4.350 0.022 0.000 0.266 153 T C 1.994 176.661 174.700 -0.055 0.000 1.037 153 T CA 0.888 62.952 62.100 -0.059 0.000 1.146 153 T CB -0.371 68.496 68.868 -0.001 0.000 0.865 153 T HN 0.413 nan 8.240 nan 0.000 0.435 154 N N 1.228 119.927 118.700 -0.003 0.000 2.223 154 N HA -0.107 4.646 4.740 0.022 0.000 0.185 154 N C 2.216 177.707 175.510 -0.031 0.000 1.016 154 N CA 1.570 54.641 53.050 0.035 0.000 0.863 154 N CB -0.162 38.419 38.487 0.157 0.000 0.983 154 N HN 0.520 nan 8.380 nan 0.000 0.429 155 S N 0.578 116.166 115.700 -0.186 0.000 2.414 155 S HA -0.045 4.438 4.470 0.022 0.000 0.227 155 S C 1.957 176.487 174.600 -0.116 0.000 1.022 155 S CA 0.293 58.376 58.200 -0.195 0.000 0.958 155 S CB -0.236 62.585 63.200 -0.632 0.000 0.797 155 S HN 0.182 nan 8.310 nan 0.000 0.493 156 L N 1.893 123.027 121.223 -0.148 0.000 2.127 156 L HA 0.421 4.774 4.340 0.022 0.000 0.203 156 L C 2.664 179.470 176.870 -0.107 0.000 1.080 156 L CA 1.455 56.236 54.840 -0.098 0.000 0.768 156 L CB -1.292 40.713 42.059 -0.090 0.000 0.924 156 L HN 0.309 nan 8.230 nan 0.000 0.444 157 A N 1.142 123.895 122.820 -0.111 0.000 1.873 157 A HA -0.142 4.191 4.320 0.022 0.000 0.218 157 A C -0.013 177.450 177.584 -0.202 0.000 1.193 157 A CA 2.226 54.192 52.037 -0.119 0.000 0.629 157 A CB -2.317 16.634 19.000 -0.081 0.000 0.826 157 A HN 0.514 nan 8.150 nan 0.000 0.447 158 P HA -0.066 nan 4.420 nan 0.000 0.220 158 P C 1.566 178.440 177.300 -0.710 0.000 1.148 158 P CA 1.392 64.124 63.100 -0.612 0.000 0.803 158 P CB -0.212 30.876 31.700 -1.020 0.000 0.782 159 V N 1.186 120.801 119.914 -0.498 0.000 2.283 159 V HA -0.182 3.951 4.120 0.022 0.000 0.243 159 V C 2.885 178.937 176.094 -0.071 0.000 1.039 159 V CA 2.228 64.427 62.300 -0.167 0.000 1.016 159 V CB -1.802 30.073 31.823 0.086 0.000 0.650 159 V HN 0.087 nan 8.190 nan 0.000 0.449 160 A N -0.005 122.774 122.820 -0.069 0.000 1.917 160 A HA -0.321 4.012 4.320 0.022 0.000 0.219 160 A C 2.327 179.886 177.584 -0.042 0.000 1.182 160 A CA 2.479 54.495 52.037 -0.035 0.000 0.633 160 A CB -0.584 18.393 19.000 -0.039 0.000 0.819 160 A HN 0.555 nan 8.150 nan 0.000 0.448 161 K N -0.450 119.896 120.400 -0.091 0.000 2.063 161 K HA -0.112 4.221 4.320 0.022 0.000 0.208 161 K C 1.787 178.352 176.600 -0.058 0.000 1.048 161 K CA 1.717 57.954 56.287 -0.083 0.000 0.928 161 K CB -0.265 32.165 32.500 -0.117 0.000 0.713 161 K HN 0.247 nan 8.250 nan 0.000 0.442 162 V N 1.589 121.469 119.914 -0.057 0.000 2.307 162 V HA -0.241 3.892 4.120 0.022 0.000 0.245 162 V C 2.334 178.472 176.094 0.073 0.000 1.045 162 V CA 1.568 63.863 62.300 -0.008 0.000 1.024 162 V CB -0.394 31.442 31.823 0.021 0.000 0.651 162 V HN 0.318 nan 8.190 nan 0.000 0.449 163 L N 0.293 121.599 121.223 0.138 0.000 1.990 163 L HA -0.274 4.080 4.340 0.022 0.000 0.213 163 L C 2.501 179.494 176.870 0.206 0.000 1.072 163 L CA 2.380 57.376 54.840 0.260 0.000 0.755 163 L CB -0.825 41.322 42.059 0.146 0.000 0.889 163 L HN 0.433 nan 8.230 nan 0.000 0.432 164 N N -0.047 118.703 118.700 0.083 0.000 2.025 164 N HA -0.213 4.540 4.740 0.022 0.000 0.194 164 N C 1.509 177.020 175.510 0.002 0.000 1.044 164 N CA 1.834 54.910 53.050 0.043 0.000 0.851 164 N CB -0.127 38.365 38.487 0.009 0.000 1.036 164 N HN 0.197 nan 8.380 nan 0.000 0.422 165 D N -0.159 120.218 120.400 -0.037 0.000 2.104 165 D HA -0.124 4.529 4.640 0.022 0.000 0.194 165 D C 1.153 177.361 176.300 -0.152 0.000 0.994 165 D CA 1.221 55.172 54.000 -0.082 0.000 0.830 165 D CB -0.423 40.325 40.800 -0.086 0.000 0.959 165 D HN 0.405 nan 8.370 nan 0.000 0.452 166 D N -1.499 118.747 120.400 -0.256 0.000 2.213 166 D HA 0.016 4.669 4.640 0.022 0.000 0.205 166 D C 1.217 177.082 176.300 -0.725 0.000 0.961 166 D CA 0.556 54.197 54.000 -0.598 0.000 0.853 166 D CB 0.044 40.262 40.800 -0.970 0.000 0.967 166 D HN 0.235 nan 8.370 nan 0.000 0.496 167 F N -0.743 119.199 119.950 -0.013 0.000 2.784 167 F HA 0.379 4.918 4.527 0.020 0.000 0.323 167 F C 0.957 176.752 175.800 -0.007 0.000 1.085 167 F CA 0.026 58.022 58.000 -0.007 0.000 1.196 167 F CB 0.621 39.621 39.000 -0.001 0.000 1.053 167 F HN -0.122 nan 8.300 nan 0.000 0.578 168 G N 2.480 111.351 108.800 0.120 0.000 3.450 168 G HA2 -0.167 3.806 3.960 0.022 0.000 0.668 168 G HA3 -0.167 3.806 3.960 0.022 0.000 0.668 168 G C -0.989 173.961 174.900 0.083 0.000 0.941 168 G CA -0.787 44.356 45.100 0.072 0.000 0.766 168 G HN 0.225 nan 8.290 nan 0.000 0.451 169 L N 4.197 125.455 121.223 0.058 0.000 2.313 169 L HA 0.577 4.931 4.340 0.022 0.000 0.282 169 L C 1.249 178.136 176.870 0.029 0.000 1.092 169 L CA 0.106 54.974 54.840 0.046 0.000 0.831 169 L CB 1.429 43.509 42.059 0.034 0.000 1.159 169 L HN 0.432 nan 8.230 nan 0.000 0.442 170 V N 4.104 124.034 119.914 0.025 0.000 2.341 170 V HA 0.114 4.247 4.120 0.022 0.000 0.240 170 V C 0.612 176.712 176.094 0.010 0.000 1.035 170 V CA 1.342 63.652 62.300 0.016 0.000 1.033 170 V CB -0.462 31.369 31.823 0.014 0.000 0.678 170 V HN 0.950 nan 8.190 nan 0.000 0.464 171 E N -1.315 118.890 120.200 0.008 0.000 2.429 171 E HA 0.604 4.967 4.350 0.022 0.000 0.280 171 E C -0.679 175.922 176.600 0.003 0.000 1.068 171 E CA -0.473 55.929 56.400 0.004 0.000 0.837 171 E CB 1.944 31.645 29.700 0.002 0.000 1.357 171 E HN 0.252 nan 8.360 nan 0.000 0.455 172 G N 0.381 109.181 108.800 0.000 0.000 2.632 172 G HA2 0.524 4.497 3.960 0.022 0.000 0.292 172 G HA3 0.524 4.497 3.960 0.022 0.000 0.292 172 G C -1.753 173.145 174.900 -0.004 0.000 1.465 172 G CA -0.907 44.192 45.100 -0.002 0.000 0.824 172 G HN 0.355 nan 8.290 nan 0.000 0.509 173 L N 1.058 122.277 121.223 -0.006 0.000 2.365 173 L HA 0.687 5.040 4.340 0.022 0.000 0.273 173 L C -0.043 176.821 176.870 -0.010 0.000 1.000 173 L CA -0.777 54.058 54.840 -0.008 0.000 0.819 173 L CB 2.367 44.420 42.059 -0.009 0.000 1.284 173 L HN 0.581 nan 8.230 nan 0.000 0.418 174 M N 2.059 121.653 119.600 -0.009 0.000 2.436 174 M HA 0.524 5.017 4.480 0.022 0.000 0.331 174 M C -1.239 175.055 176.300 -0.009 0.000 1.135 174 M CA -0.066 55.228 55.300 -0.010 0.000 0.987 174 M CB 1.980 34.575 32.600 -0.010 0.000 1.687 174 M HN 0.504 nan 8.290 nan 0.000 0.445 175 T N 2.540 117.087 114.554 -0.013 0.000 2.812 175 T HA 0.349 4.712 4.350 0.022 0.000 0.282 175 T C -0.803 173.897 174.700 -0.000 0.000 0.990 175 T CA -0.366 61.729 62.100 -0.008 0.000 0.960 175 T CB 1.519 70.377 68.868 -0.017 0.000 0.948 175 T HN 0.719 nan 8.240 nan 0.000 0.438 176 T N 3.662 118.231 114.554 0.024 0.000 2.771 176 T HA 0.618 4.981 4.350 0.022 0.000 0.281 176 T C -0.309 174.414 174.700 0.038 0.000 0.982 176 T CA -0.617 61.521 62.100 0.064 0.000 0.978 176 T CB -0.052 68.901 68.868 0.142 0.000 0.930 176 T HN 0.418 nan 8.240 nan 0.000 0.447 177 I N 6.248 126.822 120.570 0.008 0.000 2.291 177 I HA 0.360 4.543 4.170 0.022 0.000 0.290 177 I C 0.511 176.613 176.117 -0.025 0.000 1.050 177 I CA -0.467 60.825 61.300 -0.013 0.000 1.245 177 I CB 0.660 38.636 38.000 -0.040 0.000 1.405 177 I HN 0.491 nan 8.210 nan 0.000 0.478 178 N N 4.648 123.343 118.700 -0.008 0.000 2.361 178 N HA 0.547 5.300 4.740 0.022 0.000 0.302 178 N C -0.314 175.180 175.510 -0.028 0.000 1.074 178 N CA -0.490 52.538 53.050 -0.036 0.000 0.850 178 N CB 2.365 40.861 38.487 0.016 0.000 1.228 178 N HN 0.594 nan 8.380 nan 0.000 0.491 179 A N 1.845 124.613 122.820 -0.087 0.000 2.520 179 A HA 0.122 4.455 4.320 0.022 0.000 0.235 179 A C -0.245 177.298 177.584 -0.069 0.000 1.065 179 A CA 0.003 51.967 52.037 -0.121 0.000 0.764 179 A CB -0.400 18.475 19.000 -0.208 0.000 1.002 179 A HN 0.626 nan 8.150 nan 0.000 0.502 180 Y N 0.776 121.075 120.300 -0.002 0.000 2.379 180 Y HA 0.538 5.101 4.550 0.020 0.000 0.337 180 Y C 0.619 176.527 175.900 0.012 0.000 1.238 180 Y CA -0.262 57.842 58.100 0.007 0.000 1.405 180 Y CB 0.123 38.589 38.460 0.010 0.000 1.310 180 Y HN 0.739 nan 8.280 nan 0.000 0.569 181 T N -1.581 113.094 114.554 0.202 0.000 2.864 181 T HA 0.510 4.874 4.350 0.022 0.000 0.289 181 T C 0.956 175.757 174.700 0.169 0.000 1.082 181 T CA -0.584 61.586 62.100 0.116 0.000 1.009 181 T CB 1.222 70.125 68.868 0.058 0.000 1.234 181 T HN 0.899 nan 8.240 nan 0.000 0.526 182 G N 0.221 109.094 108.800 0.122 0.000 2.625 182 G HA2 -0.033 3.940 3.960 0.022 0.000 0.214 182 G HA3 -0.033 3.940 3.960 0.022 0.000 0.214 182 G C 0.819 175.790 174.900 0.119 0.000 1.132 182 G CA 0.634 45.807 45.100 0.122 0.000 0.782 182 G HN 0.914 nan 8.290 nan 0.000 0.538 183 D N -0.463 120.012 120.400 0.126 0.000 2.328 183 D HA 0.034 4.687 4.640 0.022 0.000 0.221 183 D C 0.738 177.184 176.300 0.243 0.000 1.072 183 D CA -0.004 54.087 54.000 0.150 0.000 0.850 183 D CB 0.076 40.954 40.800 0.131 0.000 0.922 183 D HN 0.300 nan 8.370 nan 0.000 0.516 184 Q N 0.043 119.952 119.800 0.181 0.000 2.248 184 Q HA 0.346 4.700 4.340 0.022 0.000 0.263 184 Q C -0.466 175.609 176.000 0.125 0.000 1.007 184 Q CA -0.907 54.994 55.803 0.163 0.000 0.877 184 Q CB 1.335 30.138 28.738 0.109 0.000 1.315 184 Q HN -0.043 nan 8.270 nan 0.000 0.454 185 N N 0.524 119.288 118.700 0.107 0.000 2.530 185 N HA 0.035 4.788 4.740 0.022 0.000 0.277 185 N C 0.831 176.339 175.510 -0.004 0.000 1.168 185 N CA 0.139 53.223 53.050 0.057 0.000 0.979 185 N CB 1.372 39.900 38.487 0.067 0.000 1.141 185 N HN 0.726 nan 8.380 nan 0.000 0.459 186 T N -1.082 113.464 114.554 -0.012 0.000 2.821 186 T HA -0.061 4.302 4.350 0.022 0.000 0.267 186 T C 0.448 175.119 174.700 -0.050 0.000 1.046 186 T CA 1.088 63.160 62.100 -0.047 0.000 1.139 186 T CB 0.170 69.024 68.868 -0.024 0.000 0.871 186 T HN 0.385 nan 8.240 nan 0.000 0.454 187 Q N 1.231 121.017 119.800 -0.024 0.000 2.413 187 Q HA 0.348 4.701 4.340 0.022 0.000 0.276 187 Q C -1.384 174.612 176.000 -0.008 0.000 1.099 187 Q CA -0.780 55.011 55.803 -0.020 0.000 0.814 187 Q CB 1.760 30.490 28.738 -0.013 0.000 1.379 187 Q HN 0.324 nan 8.270 nan 0.000 0.436 188 D N 1.584 121.979 120.400 -0.009 0.000 2.662 188 D HA 0.230 4.883 4.640 0.022 0.000 0.237 188 D C -0.561 175.745 176.300 0.010 0.000 1.154 188 D CA 0.909 54.909 54.000 0.000 0.000 0.861 188 D CB 0.226 41.024 40.800 -0.004 0.000 1.146 188 D HN 0.571 nan 8.370 nan 0.000 0.518 189 A N 3.650 126.485 122.820 0.024 0.000 2.608 189 A HA 0.602 4.935 4.320 0.022 0.000 0.292 189 A C -2.824 174.789 177.584 0.047 0.000 1.066 189 A CA -1.386 50.667 52.037 0.028 0.000 0.676 189 A CB 1.073 20.086 19.000 0.022 0.000 1.277 189 A HN 0.231 nan 8.150 nan 0.000 0.413 190 P HA 0.224 nan 4.420 nan 0.000 0.265 190 P C -0.819 176.527 177.300 0.077 0.000 1.187 190 P CA 0.768 63.900 63.100 0.052 0.000 0.766 190 P CB 0.142 31.860 31.700 0.029 0.000 0.820 191 H N 1.584 120.657 119.070 0.005 0.000 2.459 191 H HA 0.326 4.895 4.556 0.022 0.000 0.332 191 H C 1.344 176.677 175.328 0.008 0.000 1.094 191 H CA -0.538 55.514 56.048 0.007 0.000 1.224 191 H CB 0.977 30.741 29.762 0.003 0.000 1.449 191 H HN 0.195 nan 8.280 nan 0.000 0.484 192 R N 2.409 122.665 120.500 -0.406 0.000 2.133 192 R HA -0.174 4.179 4.340 0.022 0.000 0.247 192 R C 0.876 177.146 176.300 -0.049 0.000 1.151 192 R CA 1.906 57.881 56.100 -0.207 0.000 0.971 192 R CB 0.086 30.239 30.300 -0.245 0.000 0.866 192 R HN 0.455 nan 8.270 nan 0.000 0.447 193 K N -1.243 119.216 120.400 0.097 0.000 2.387 193 K HA 0.176 4.509 4.320 0.022 0.000 0.198 193 K C 0.448 177.154 176.600 0.177 0.000 1.022 193 K CA 0.628 57.021 56.287 0.177 0.000 1.128 193 K CB 1.008 33.630 32.500 0.203 0.000 0.853 193 K HN 0.340 nan 8.250 nan 0.000 0.523 194 G N 1.337 110.254 108.800 0.195 0.000 2.179 194 G HA2 -0.279 3.695 3.960 0.022 0.000 0.257 194 G HA3 -0.279 3.695 3.960 0.022 0.000 0.257 194 G C -0.509 174.427 174.900 0.061 0.000 1.010 194 G CA 0.328 45.492 45.100 0.106 0.000 0.736 194 G HN 0.387 nan 8.290 nan 0.000 0.513 195 D N 0.212 120.629 120.400 0.029 0.000 2.365 195 D HA 0.287 4.940 4.640 0.022 0.000 0.237 195 D C 1.446 177.661 176.300 -0.141 0.000 1.190 195 D CA -0.351 53.567 54.000 -0.138 0.000 0.867 195 D CB 0.438 41.038 40.800 -0.333 0.000 1.050 195 D HN 0.328 nan 8.370 nan 0.000 0.491 196 K N 2.454 122.812 120.400 -0.069 0.000 2.442 196 K HA -0.031 4.302 4.320 0.022 0.000 0.198 196 K C 1.600 178.166 176.600 -0.057 0.000 1.042 196 K CA 0.598 56.860 56.287 -0.042 0.000 0.958 196 K CB 0.640 33.127 32.500 -0.023 0.000 0.766 196 K HN 0.292 nan 8.250 nan 0.000 0.474 197 R N -0.278 120.167 120.500 -0.092 0.000 2.142 197 R HA 0.148 4.501 4.340 0.022 0.000 0.204 197 R C 1.925 178.160 176.300 -0.109 0.000 1.059 197 R CA 0.244 56.295 56.100 -0.081 0.000 1.055 197 R CB 0.213 30.473 30.300 -0.066 0.000 0.976 197 R HN -0.032 nan 8.270 nan 0.000 0.483 198 R N 0.439 120.811 120.500 -0.214 0.000 2.285 198 R HA 0.045 4.399 4.340 0.022 0.000 0.213 198 R C 1.831 178.046 176.300 -0.142 0.000 1.068 198 R CA 0.793 56.739 56.100 -0.258 0.000 1.004 198 R CB 0.006 29.996 30.300 -0.517 0.000 0.873 198 R HN 0.159 nan 8.270 nan 0.000 0.467 199 A N 1.120 123.878 122.820 -0.104 0.000 2.067 199 A HA -0.063 4.270 4.320 0.022 0.000 0.219 199 A C 0.763 178.365 177.584 0.031 0.000 1.158 199 A CA 0.820 52.889 52.037 0.053 0.000 0.661 199 A CB 0.001 19.029 19.000 0.045 0.000 0.801 199 A HN 0.028 nan 8.150 nan 0.000 0.452 200 R N -0.569 119.927 120.500 -0.008 0.000 2.532 200 R HA 0.521 4.874 4.340 0.022 0.000 0.272 200 R C 0.219 176.500 176.300 -0.030 0.000 1.032 200 R CA 0.045 56.135 56.100 -0.017 0.000 1.089 200 R CB 0.058 30.342 30.300 -0.026 0.000 1.098 200 R HN 0.197 nan 8.270 nan 0.000 0.526 201 A N 1.597 124.392 122.820 -0.041 0.000 2.550 201 A HA 0.142 4.475 4.320 0.022 0.000 0.263 201 A C 1.417 178.927 177.584 -0.123 0.000 1.065 201 A CA 0.793 52.785 52.037 -0.074 0.000 0.786 201 A CB -0.245 18.715 19.000 -0.067 0.000 0.985 201 A HN 0.845 nan 8.150 nan 0.000 0.518 202 A N 3.218 125.923 122.820 -0.192 0.000 1.933 202 A HA 0.158 4.491 4.320 0.022 0.000 0.218 202 A C 2.022 179.342 177.584 -0.439 0.000 1.175 202 A CA 1.895 53.756 52.037 -0.293 0.000 0.628 202 A CB -0.364 18.413 19.000 -0.373 0.000 0.814 202 A HN 1.800 nan 8.150 nan 0.000 0.444 203 A N -1.488 121.025 122.820 -0.513 0.000 2.379 203 A HA 0.333 4.667 4.320 0.022 0.000 0.236 203 A C 1.143 178.640 177.584 -0.144 0.000 1.272 203 A CA 0.245 52.042 52.037 -0.401 0.000 0.886 203 A CB 0.034 18.787 19.000 -0.412 0.000 0.962 203 A HN 0.285 nan 8.150 nan 0.000 0.504 204 E N -0.298 119.833 120.200 -0.115 0.000 2.601 204 E HA 0.157 4.520 4.350 0.022 0.000 0.219 204 E C -0.956 175.621 176.600 -0.037 0.000 0.964 204 E CA 0.093 56.457 56.400 -0.059 0.000 1.050 204 E CB 0.307 29.973 29.700 -0.056 0.000 1.068 204 E HN 0.695 nan 8.360 nan 0.000 0.496 205 N N -0.273 118.405 118.700 -0.036 0.000 2.277 205 N HA 0.396 5.149 4.740 0.022 0.000 0.286 205 N C -0.914 174.596 175.510 -0.001 0.000 1.140 205 N CA -0.562 52.476 53.050 -0.019 0.000 0.799 205 N CB 2.308 40.779 38.487 -0.026 0.000 1.596 205 N HN -0.155 nan 8.380 nan 0.000 0.473 206 I N 2.048 122.619 120.570 0.003 0.000 2.379 206 I HA 0.254 4.437 4.170 0.022 0.000 0.290 206 I C -0.446 175.672 176.117 0.001 0.000 1.063 206 I CA 0.116 61.421 61.300 0.008 0.000 1.351 206 I CB 0.156 38.159 38.000 0.006 0.000 1.410 206 I HN 0.318 nan 8.210 nan 0.000 0.505 207 I N 9.002 129.576 120.570 0.006 0.000 2.420 207 I HA 0.318 4.501 4.170 0.022 0.000 0.282 207 I C -2.360 173.754 176.117 -0.004 0.000 1.019 207 I CA -2.089 59.209 61.300 -0.004 0.000 1.130 207 I CB 1.382 39.378 38.000 -0.007 0.000 1.262 207 I HN 0.230 nan 8.210 nan 0.000 0.454 208 P HA 0.143 nan 4.420 nan 0.000 0.268 208 P C -0.793 176.497 177.300 -0.017 0.000 1.205 208 P CA -0.015 63.079 63.100 -0.010 0.000 0.771 208 P CB 0.597 32.290 31.700 -0.012 0.000 0.858 209 N N -0.403 118.289 118.700 -0.013 0.000 2.859 209 N HA 0.192 4.945 4.740 0.022 0.000 0.250 209 N C -1.071 174.432 175.510 -0.012 0.000 1.341 209 N CA -0.435 52.603 53.050 -0.020 0.000 0.881 209 N CB 1.589 40.062 38.487 -0.023 0.000 1.516 209 N HN 0.380 nan 8.380 nan 0.000 0.503 210 S N -0.101 115.590 115.700 -0.016 0.000 2.617 210 S HA 0.544 5.027 4.470 0.022 0.000 0.269 210 S C -0.022 174.576 174.600 -0.004 0.000 1.292 210 S CA -0.199 57.995 58.200 -0.010 0.000 1.010 210 S CB 1.833 65.026 63.200 -0.012 0.000 0.944 210 S HN 0.514 nan 8.310 nan 0.000 0.536 211 T N -0.389 114.164 114.554 -0.002 0.000 3.041 211 T HA 0.563 4.927 4.350 0.022 0.000 0.321 211 T C 0.777 175.475 174.700 -0.003 0.000 1.184 211 T CA -0.119 61.981 62.100 0.000 0.000 1.050 211 T CB 1.024 69.897 68.868 0.009 0.000 1.159 211 T HN 0.864 nan 8.240 nan 0.000 0.469 212 G N 1.545 110.343 108.800 -0.004 0.000 2.880 212 G HA2 0.328 4.301 3.960 0.022 0.000 0.209 212 G HA3 0.328 4.301 3.960 0.022 0.000 0.209 212 G C 1.650 176.546 174.900 -0.007 0.000 1.157 212 G CA 0.796 45.893 45.100 -0.004 0.000 0.779 212 G HN 1.011 nan 8.290 nan 0.000 0.539 213 A N 1.492 124.306 122.820 -0.011 0.000 1.896 213 A HA 0.019 4.352 4.320 0.022 0.000 0.220 213 A C 2.765 180.337 177.584 -0.019 0.000 1.206 213 A CA 2.683 54.709 52.037 -0.019 0.000 0.647 213 A CB -0.840 18.140 19.000 -0.032 0.000 0.828 213 A HN 0.769 nan 8.150 nan 0.000 0.455 214 A N -0.961 121.849 122.820 -0.016 0.000 1.874 214 A HA -0.021 4.312 4.320 0.022 0.000 0.214 214 A C 2.069 179.646 177.584 -0.011 0.000 1.189 214 A CA 2.075 54.103 52.037 -0.015 0.000 0.615 214 A CB -0.408 18.584 19.000 -0.012 0.000 0.830 214 A HN 0.471 nan 8.150 nan 0.000 0.443 215 K N 0.204 120.599 120.400 -0.008 0.000 2.103 215 K HA -0.033 4.300 4.320 0.022 0.000 0.207 215 K C 1.420 178.017 176.600 -0.004 0.000 1.048 215 K CA 1.625 57.909 56.287 -0.005 0.000 0.930 215 K CB -0.326 32.172 32.500 -0.004 0.000 0.716 215 K HN 0.358 nan 8.250 nan 0.000 0.444 216 A N -0.311 122.507 122.820 -0.004 0.000 2.423 216 A HA 0.193 4.526 4.320 0.022 0.000 0.246 216 A C 1.485 179.067 177.584 -0.003 0.000 1.278 216 A CA -0.172 51.864 52.037 -0.001 0.000 0.903 216 A CB -0.375 18.626 19.000 0.003 0.000 0.997 216 A HN 0.330 nan 8.150 nan 0.000 0.510 217 I N 0.489 121.054 120.570 -0.009 0.000 2.423 217 I HA -0.161 4.022 4.170 0.022 0.000 0.254 217 I C 2.217 178.326 176.117 -0.012 0.000 1.151 217 I CA 1.479 62.771 61.300 -0.013 0.000 1.421 217 I CB -0.375 37.614 38.000 -0.019 0.000 1.079 217 I HN 0.287 nan 8.210 nan 0.000 0.431 218 G N -0.159 108.636 108.800 -0.009 0.000 2.479 218 G HA2 -0.279 3.695 3.960 0.022 0.000 0.220 218 G HA3 -0.279 3.695 3.960 0.022 0.000 0.220 218 G C 1.759 176.655 174.900 -0.006 0.000 1.115 218 G CA 0.706 45.801 45.100 -0.008 0.000 0.757 218 G HN 0.398 nan 8.290 nan 0.000 0.560 219 K N -0.475 119.924 120.400 -0.002 0.000 2.288 219 K HA 0.093 4.426 4.320 0.022 0.000 0.201 219 K C 2.135 178.735 176.600 0.000 0.000 1.048 219 K CA 0.600 56.889 56.287 0.003 0.000 0.956 219 K CB 0.194 32.701 32.500 0.012 0.000 0.746 219 K HN 0.286 nan 8.250 nan 0.000 0.461 220 V N 0.487 120.398 119.914 -0.006 0.000 3.085 220 V HA 0.125 4.258 4.120 0.022 0.000 0.245 220 V C 0.654 176.731 176.094 -0.028 0.000 1.114 220 V CA 0.541 62.833 62.300 -0.014 0.000 1.108 220 V CB 0.318 32.134 31.823 -0.011 0.000 0.798 220 V HN 0.130 nan 8.190 nan 0.000 0.471 221 I N 0.969 121.523 120.570 -0.027 0.000 2.641 221 I HA 0.262 4.446 4.170 0.022 0.000 0.275 221 I C -2.118 173.985 176.117 -0.025 0.000 1.129 221 I CA -1.451 59.829 61.300 -0.033 0.000 1.094 221 I CB 2.178 40.155 38.000 -0.039 0.000 1.232 221 I HN 0.048 nan 8.210 nan 0.000 0.503 222 P HA -0.204 nan 4.420 nan 0.000 0.216 222 P C 1.433 178.724 177.300 -0.016 0.000 1.150 222 P CA 1.204 64.293 63.100 -0.017 0.000 0.837 222 P CB 0.114 31.804 31.700 -0.017 0.000 0.786 223 E N 0.982 121.170 120.200 -0.019 0.000 2.333 223 E HA -0.166 4.197 4.350 0.022 0.000 0.198 223 E C 1.470 178.063 176.600 -0.013 0.000 1.007 223 E CA 1.120 57.510 56.400 -0.017 0.000 0.845 223 E CB -0.961 28.726 29.700 -0.021 0.000 0.766 223 E HN 0.432 nan 8.360 nan 0.000 0.507 224 I N -1.220 119.342 120.570 -0.014 0.000 3.927 224 I HA 0.297 4.480 4.170 0.022 0.000 0.332 224 I C -0.122 175.990 176.117 -0.008 0.000 1.485 224 I CA -0.814 60.480 61.300 -0.010 0.000 1.131 224 I CB 0.036 38.030 38.000 -0.010 0.000 1.092 224 I HN -0.325 nan 8.210 nan 0.000 0.410 225 D N 2.616 123.011 120.400 -0.009 0.000 2.581 225 D HA 0.213 4.867 4.640 0.022 0.000 0.238 225 D C 1.540 177.837 176.300 -0.005 0.000 1.145 225 D CA 2.217 56.214 54.000 -0.007 0.000 0.866 225 D CB 0.483 41.280 40.800 -0.006 0.000 1.151 225 D HN 0.629 nan 8.370 nan 0.000 0.500 226 G N 3.588 112.385 108.800 -0.004 0.000 2.176 226 G HA2 -0.342 3.631 3.960 0.022 0.000 0.253 226 G HA3 -0.342 3.631 3.960 0.022 0.000 0.253 226 G C 1.054 175.952 174.900 -0.003 0.000 0.979 226 G CA 0.583 45.681 45.100 -0.003 0.000 0.641 226 G HN 0.588 nan 8.290 nan 0.000 0.530 227 K N -0.662 119.736 120.400 -0.003 0.000 2.361 227 K HA 0.430 4.763 4.320 0.022 0.000 0.194 227 K C 0.798 177.397 176.600 -0.002 0.000 1.032 227 K CA 0.210 56.496 56.287 -0.001 0.000 1.048 227 K CB 0.482 32.982 32.500 0.000 0.000 0.842 227 K HN 0.376 nan 8.250 nan 0.000 0.526 228 L N 0.825 122.045 121.223 -0.004 0.000 2.346 228 L HA 0.406 4.759 4.340 0.022 0.000 0.274 228 L C -0.755 176.111 176.870 -0.006 0.000 1.007 228 L CA -0.855 53.982 54.840 -0.005 0.000 0.818 228 L CB 1.666 43.720 42.059 -0.008 0.000 1.284 228 L HN -0.079 nan 8.230 nan 0.000 0.424 229 D N 0.119 120.516 120.400 -0.006 0.000 2.652 229 D HA 0.853 5.506 4.640 0.022 0.000 0.285 229 D C -0.647 175.649 176.300 -0.007 0.000 1.173 229 D CA 0.151 54.147 54.000 -0.006 0.000 0.981 229 D CB 2.675 43.472 40.800 -0.005 0.000 1.440 229 D HN 0.713 nan 8.370 nan 0.000 0.485 230 G N -1.647 107.149 108.800 -0.006 0.000 2.327 230 G HA2 0.560 4.534 3.960 0.022 0.000 0.291 230 G HA3 0.560 4.534 3.960 0.022 0.000 0.291 230 G C -0.928 173.969 174.900 -0.004 0.000 1.290 230 G CA 0.000 45.097 45.100 -0.005 0.000 0.857 230 G HN 0.767 nan 8.290 nan 0.000 0.520 231 G N -1.644 107.156 108.800 -0.001 0.000 2.721 231 G HA2 0.985 4.958 3.960 0.022 0.000 0.296 231 G HA3 0.985 4.958 3.960 0.022 0.000 0.296 231 G C -0.747 174.158 174.900 0.008 0.000 1.383 231 G CA 0.475 45.576 45.100 0.001 0.000 0.788 231 G HN 1.966 nan 8.290 nan 0.000 0.500 232 A N -0.620 122.206 122.820 0.010 0.000 2.354 232 A HA 0.845 5.178 4.320 0.022 0.000 0.321 232 A C -0.951 176.640 177.584 0.012 0.000 1.125 232 A CA -0.598 51.451 52.037 0.019 0.000 0.799 232 A CB 1.892 20.909 19.000 0.029 0.000 1.293 232 A HN 0.390 nan 8.150 nan 0.000 0.452 233 Q N 1.286 121.095 119.800 0.015 0.000 2.347 233 Q HA 0.301 4.654 4.340 0.022 0.000 0.265 233 Q C -1.109 174.905 176.000 0.022 0.000 1.024 233 Q CA -0.128 55.682 55.803 0.012 0.000 0.731 233 Q CB 1.825 30.566 28.738 0.005 0.000 1.245 233 Q HN 0.730 nan 8.270 nan 0.000 0.472 234 R N 0.920 121.438 120.500 0.030 0.000 2.254 234 R HA 0.547 4.900 4.340 0.022 0.000 0.318 234 R C 0.367 176.709 176.300 0.070 0.000 1.031 234 R CA -0.459 55.674 56.100 0.054 0.000 0.905 234 R CB 1.014 31.352 30.300 0.064 0.000 1.050 234 R HN 0.397 nan 8.270 nan 0.000 0.456 235 V N 0.281 120.252 119.914 0.094 0.000 3.074 235 V HA 0.544 4.677 4.120 0.022 0.000 0.314 235 V C -2.608 173.603 176.094 0.195 0.000 1.117 235 V CA -2.911 59.450 62.300 0.101 0.000 1.014 235 V CB 2.351 34.212 31.823 0.063 0.000 1.057 235 V HN 0.535 nan 8.190 nan 0.000 0.438 236 P HA 0.246 nan 4.420 nan 0.000 0.226 236 P C -0.335 177.118 177.300 0.254 0.000 1.783 236 P CA 0.200 63.467 63.100 0.279 0.000 0.980 236 P CB -0.289 31.480 31.700 0.115 0.000 1.967 237 V N -2.563 117.456 119.914 0.175 0.000 2.628 237 V HA 0.784 4.917 4.120 0.022 0.000 0.306 237 V C 1.051 176.997 176.094 -0.247 0.000 1.045 237 V CA -0.767 61.548 62.300 0.025 0.000 0.905 237 V CB 1.693 33.513 31.823 -0.005 0.000 0.997 237 V HN 0.048 nan 8.190 nan 0.000 0.436 238 A N 2.578 125.217 122.820 -0.301 0.000 2.123 238 A HA 0.426 4.759 4.320 0.022 0.000 0.214 238 A C 1.112 178.436 177.584 -0.432 0.000 1.152 238 A CA 1.296 52.959 52.037 -0.624 0.000 0.728 238 A CB -0.148 18.694 19.000 -0.263 0.000 0.814 238 A HN 1.145 nan 8.150 nan 0.000 0.464 239 T N -2.134 112.271 114.554 -0.248 0.000 2.886 239 T HA 0.536 4.899 4.350 0.022 0.000 0.330 239 T C -0.783 173.845 174.700 -0.120 0.000 1.488 239 T CA 0.594 62.591 62.100 -0.172 0.000 1.054 239 T CB 1.259 70.058 68.868 -0.115 0.000 1.348 239 T HN 1.855 nan 8.240 nan 0.000 0.489 240 G N 1.912 110.642 108.800 -0.117 0.000 3.069 240 G HA2 0.333 4.306 3.960 0.022 0.000 0.686 240 G HA3 0.333 4.306 3.960 0.022 0.000 0.686 240 G C -0.819 174.008 174.900 -0.121 0.000 1.161 240 G CA -0.179 44.867 45.100 -0.089 0.000 0.804 240 G HN 0.928 nan 8.290 nan 0.000 0.608 241 S N -0.205 115.363 115.700 -0.219 0.000 2.607 241 S HA 0.851 5.334 4.470 0.022 0.000 0.273 241 S C -1.154 173.288 174.600 -0.263 0.000 1.148 241 S CA -0.716 57.237 58.200 -0.411 0.000 0.833 241 S CB 2.093 64.681 63.200 -1.020 0.000 1.130 241 S HN 1.755 nan 8.310 nan 0.000 0.470 242 L N 1.488 122.609 121.223 -0.171 0.000 2.436 242 L HA 0.685 5.038 4.340 0.022 0.000 0.268 242 L C -1.070 175.806 176.870 0.010 0.000 0.974 242 L CA 0.196 54.922 54.840 -0.190 0.000 0.826 242 L CB 2.084 43.770 42.059 -0.621 0.000 1.291 242 L HN 0.661 nan 8.230 nan 0.000 0.406 243 T N 3.916 118.515 114.554 0.074 0.000 2.758 243 T HA 0.464 4.828 4.350 0.022 0.000 0.285 243 T C -0.696 173.966 174.700 -0.063 0.000 0.981 243 T CA -0.391 61.741 62.100 0.055 0.000 0.965 243 T CB 0.742 69.641 68.868 0.053 0.000 0.927 243 T HN 0.561 nan 8.240 nan 0.000 0.448 244 E N 2.298 122.459 120.200 -0.065 0.000 2.166 244 E HA 0.514 4.877 4.350 0.022 0.000 0.275 244 E C -1.128 175.449 176.600 -0.039 0.000 0.941 244 E CA -0.902 55.451 56.400 -0.079 0.000 0.784 244 E CB 1.999 31.644 29.700 -0.091 0.000 1.115 244 E HN 0.217 nan 8.360 nan 0.000 0.399 245 L N 2.389 123.596 121.223 -0.026 0.000 2.376 245 L HA 0.346 4.699 4.340 0.022 0.000 0.275 245 L C -1.001 175.865 176.870 -0.007 0.000 0.987 245 L CA -0.162 54.675 54.840 -0.006 0.000 0.828 245 L CB 2.098 44.167 42.059 0.016 0.000 1.249 245 L HN 0.382 nan 8.230 nan 0.000 0.409 246 T N 4.848 119.395 114.554 -0.011 0.000 2.758 246 T HA 0.680 5.043 4.350 0.022 0.000 0.285 246 T C -0.516 174.178 174.700 -0.010 0.000 0.981 246 T CA -0.406 61.685 62.100 -0.014 0.000 0.965 246 T CB 1.131 69.988 68.868 -0.018 0.000 0.927 246 T HN 0.517 nan 8.240 nan 0.000 0.448 247 V N 1.109 121.016 119.914 -0.013 0.000 3.001 247 V HA 0.892 5.025 4.120 0.022 0.000 0.314 247 V C -0.642 175.443 176.094 -0.015 0.000 1.099 247 V CA -0.962 61.332 62.300 -0.009 0.000 0.989 247 V CB 1.934 33.756 31.823 -0.000 0.000 1.040 247 V HN 0.540 nan 8.190 nan 0.000 0.434 248 V N 4.051 123.961 119.914 -0.007 0.000 2.483 248 V HA 0.603 4.736 4.120 0.022 0.000 0.295 248 V C -0.094 176.004 176.094 0.006 0.000 1.035 248 V CA -0.371 61.926 62.300 -0.005 0.000 0.896 248 V CB 1.317 33.139 31.823 -0.001 0.000 0.986 248 V HN 0.819 nan 8.190 nan 0.000 0.447 249 L N 2.806 124.034 121.223 0.008 0.000 2.323 249 L HA 0.546 4.899 4.340 0.022 0.000 0.265 249 L C 1.093 177.991 176.870 0.048 0.000 1.012 249 L CA -0.585 54.278 54.840 0.039 0.000 0.820 249 L CB 2.325 44.405 42.059 0.035 0.000 1.334 249 L HN 0.581 nan 8.230 nan 0.000 0.427 250 E N 0.425 120.667 120.200 0.070 0.000 2.046 250 E HA -0.041 4.322 4.350 0.022 0.000 0.190 250 E C 0.059 176.699 176.600 0.067 0.000 0.982 250 E CA 0.814 57.248 56.400 0.057 0.000 0.800 250 E CB 0.204 29.934 29.700 0.050 0.000 0.756 250 E HN 0.377 nan 8.360 nan 0.000 0.449 251 K N 1.788 122.255 120.400 0.112 0.000 2.448 251 K HA 0.019 4.352 4.320 0.022 0.000 0.278 251 K C 0.186 176.838 176.600 0.088 0.000 1.009 251 K CA 0.055 56.414 56.287 0.122 0.000 0.995 251 K CB 0.576 33.212 32.500 0.227 0.000 0.917 251 K HN -0.024 nan 8.250 nan 0.000 0.481 252 Q N 1.337 121.175 119.800 0.064 0.000 2.193 252 Q HA 0.089 4.442 4.340 0.022 0.000 0.246 252 Q C -0.364 175.661 176.000 0.041 0.000 0.959 252 Q CA -0.206 55.620 55.803 0.039 0.000 0.904 252 Q CB 0.887 29.642 28.738 0.028 0.000 1.238 252 Q HN 0.650 nan 8.270 nan 0.000 0.469 253 D N -0.562 119.851 120.400 0.022 0.000 2.772 253 D HA -0.145 4.508 4.640 0.022 0.000 0.233 253 D C -0.486 175.827 176.300 0.023 0.000 1.143 253 D CA 0.409 54.421 54.000 0.019 0.000 0.700 253 D CB -1.518 39.297 40.800 0.025 0.000 1.076 253 D HN 0.154 nan 8.370 nan 0.000 0.430 254 V N 0.666 120.581 119.914 0.001 0.000 2.715 254 V HA 0.303 4.437 4.120 0.022 0.000 0.299 254 V C 1.348 177.415 176.094 -0.045 0.000 1.054 254 V CA 0.590 62.870 62.300 -0.033 0.000 1.077 254 V CB 1.610 33.325 31.823 -0.181 0.000 0.972 254 V HN 0.389 nan 8.190 nan 0.000 0.484 255 T N 0.874 115.414 114.554 -0.024 0.000 2.942 255 T HA 0.495 4.858 4.350 0.022 0.000 0.289 255 T C 0.886 175.577 174.700 -0.014 0.000 1.044 255 T CA -0.597 61.498 62.100 -0.008 0.000 1.023 255 T CB 1.651 70.533 68.868 0.024 0.000 1.123 255 T HN 0.105 nan 8.240 nan 0.000 0.512 256 V N 1.353 121.271 119.914 0.006 0.000 2.287 256 V HA -0.162 3.971 4.120 0.022 0.000 0.248 256 V C 2.706 178.842 176.094 0.070 0.000 1.053 256 V CA 2.256 64.575 62.300 0.032 0.000 1.027 256 V CB -1.039 30.806 31.823 0.036 0.000 0.646 256 V HN 0.920 nan 8.190 nan 0.000 0.447 257 E N -0.055 120.186 120.200 0.069 0.000 2.058 257 E HA -0.252 4.111 4.350 0.022 0.000 0.194 257 E C 2.263 178.924 176.600 0.101 0.000 0.997 257 E CA 1.498 57.949 56.400 0.086 0.000 0.801 257 E CB -0.386 29.354 29.700 0.066 0.000 0.746 257 E HN 0.669 nan 8.360 nan 0.000 0.450 258 Q N -0.073 119.792 119.800 0.107 0.000 2.061 258 Q HA -0.154 4.199 4.340 0.022 0.000 0.204 258 Q C 2.278 178.435 176.000 0.262 0.000 0.984 258 Q CA 1.646 57.557 55.803 0.181 0.000 0.846 258 Q CB -0.203 28.678 28.738 0.238 0.000 0.902 258 Q HN 0.161 nan 8.270 nan 0.000 0.421 259 V N 1.607 121.613 119.914 0.154 0.000 2.295 259 V HA -0.278 3.855 4.120 0.022 0.000 0.246 259 V C 1.793 177.965 176.094 0.130 0.000 1.049 259 V CA 1.891 64.271 62.300 0.132 0.000 1.024 259 V CB -0.634 31.174 31.823 -0.024 0.000 0.648 259 V HN 0.393 nan 8.190 nan 0.000 0.447 260 N N -0.018 118.789 118.700 0.178 0.000 2.069 260 N HA -0.164 4.589 4.740 0.022 0.000 0.191 260 N C 1.876 177.435 175.510 0.083 0.000 1.031 260 N CA 1.334 54.536 53.050 0.254 0.000 0.852 260 N CB -0.416 38.289 38.487 0.364 0.000 1.018 260 N HN 0.446 nan 8.380 nan 0.000 0.423 261 E N 0.846 121.073 120.200 0.045 0.000 2.085 261 E HA -0.097 4.266 4.350 0.022 0.000 0.194 261 E C 1.851 178.395 176.600 -0.093 0.000 0.994 261 E CA 0.905 57.271 56.400 -0.056 0.000 0.801 261 E CB -0.235 29.460 29.700 -0.010 0.000 0.743 261 E HN 0.343 nan 8.360 nan 0.000 0.453 262 A N 1.134 123.945 122.820 -0.014 0.000 1.902 262 A HA -0.180 4.153 4.320 0.022 0.000 0.217 262 A C 2.197 179.737 177.584 -0.073 0.000 1.181 262 A CA 1.529 53.552 52.037 -0.025 0.000 0.623 262 A CB -0.356 18.685 19.000 0.068 0.000 0.818 262 A HN 0.131 nan 8.150 nan 0.000 0.443 263 M N -0.216 119.295 119.600 -0.150 0.000 2.065 263 M HA -0.163 4.330 4.480 0.022 0.000 0.259 263 M C 2.141 178.270 176.300 -0.284 0.000 1.069 263 M CA 2.138 57.288 55.300 -0.251 0.000 1.110 263 M CB -1.275 30.779 32.600 -0.910 0.000 1.328 263 M HN 0.571 nan 8.290 nan 0.000 0.405 264 K N 0.285 120.388 120.400 -0.495 0.000 2.074 264 K HA -0.200 4.133 4.320 0.022 0.000 0.209 264 K C 1.633 178.017 176.600 -0.360 0.000 1.048 264 K CA 1.516 57.348 56.287 -0.759 0.000 0.926 264 K CB -0.063 31.770 32.500 -1.111 0.000 0.713 264 K HN 0.257 nan 8.250 nan 0.000 0.444 265 N N 0.336 118.899 118.700 -0.229 0.000 2.364 265 N HA -0.122 4.631 4.740 0.022 0.000 0.183 265 N C 1.088 176.563 175.510 -0.058 0.000 1.022 265 N CA 1.221 54.196 53.050 -0.125 0.000 0.883 265 N CB -0.070 38.359 38.487 -0.096 0.000 0.965 265 N HN 0.302 nan 8.380 nan 0.000 0.438 266 A N 0.200 123.013 122.820 -0.012 0.000 2.345 266 A HA 0.139 4.472 4.320 0.022 0.000 0.225 266 A C 0.724 178.419 177.584 0.186 0.000 1.243 266 A CA -0.307 51.794 52.037 0.108 0.000 0.875 266 A CB -0.253 18.862 19.000 0.191 0.000 0.929 266 A HN 0.242 nan 8.150 nan 0.000 0.502 267 S N 1.200 116.908 115.700 0.013 0.000 2.572 267 S HA 0.432 4.915 4.470 0.022 0.000 0.279 267 S C 0.006 174.661 174.600 0.091 0.000 1.341 267 S CA 0.155 58.343 58.200 -0.021 0.000 1.043 267 S CB 0.583 63.689 63.200 -0.158 0.000 0.887 267 S HN 0.742 nan 8.310 nan 0.000 0.516 268 N N -0.051 118.750 118.700 0.168 0.000 3.587 268 N HA 0.216 4.970 4.740 0.022 0.000 0.339 268 N C 0.459 176.147 175.510 0.296 0.000 1.636 268 N CA -0.367 52.802 53.050 0.198 0.000 0.788 268 N CB 0.003 38.601 38.487 0.185 0.000 2.205 268 N HN 0.549 nan 8.380 nan 0.000 0.600 269 E N -0.112 120.242 120.200 0.257 0.000 2.274 269 E HA 0.016 4.379 4.350 0.022 0.000 0.194 269 E C 0.508 177.305 176.600 0.328 0.000 0.996 269 E CA 1.349 57.893 56.400 0.241 0.000 0.840 269 E CB -0.319 29.448 29.700 0.112 0.000 0.772 269 E HN 0.454 nan 8.360 nan 0.000 0.491 270 S N -0.080 115.836 115.700 0.360 0.000 2.427 270 S HA 0.093 4.576 4.470 0.022 0.000 0.224 270 S C 0.187 175.082 174.600 0.491 0.000 1.047 270 S CA -0.123 58.303 58.200 0.377 0.000 0.953 270 S CB -0.035 63.352 63.200 0.311 0.000 0.824 270 S HN 0.274 nan 8.310 nan 0.000 0.502 271 F N 3.297 123.379 119.950 0.221 0.000 2.293 271 F HA 0.647 5.187 4.527 0.022 0.000 0.370 271 F C 0.537 176.325 175.800 -0.020 0.000 1.090 271 F CA -1.886 56.182 58.000 0.114 0.000 1.133 271 F CB -0.089 38.961 39.000 0.084 0.000 1.360 271 F HN 0.037 nan 8.300 nan 0.000 0.489 272 G N 3.821 112.322 108.800 -0.498 0.000 2.562 272 G HA2 0.287 4.261 3.960 0.022 0.000 0.275 272 G HA3 0.287 4.261 3.960 0.022 0.000 0.275 272 G C -2.162 172.390 174.900 -0.581 0.000 1.196 272 G CA -0.293 44.178 45.100 -1.048 0.000 0.908 272 G HN 0.592 nan 8.290 nan 0.000 0.524 273 Y N -0.786 119.223 120.300 -0.485 0.000 2.457 273 Y HA 0.604 5.167 4.550 0.021 0.000 0.343 273 Y C -0.356 175.481 175.900 -0.105 0.000 0.994 273 Y CA -0.715 57.244 58.100 -0.235 0.000 1.031 273 Y CB 2.552 40.887 38.460 -0.209 0.000 1.246 273 Y HN 0.758 nan 8.280 nan 0.000 0.449 274 T N 3.905 118.146 114.554 -0.522 0.000 2.916 274 T HA 0.351 4.715 4.350 0.022 0.000 0.305 274 T C -0.561 173.856 174.700 -0.471 0.000 1.119 274 T CA -0.453 61.428 62.100 -0.364 0.000 1.008 274 T CB 1.591 70.368 68.868 -0.153 0.000 1.129 274 T HN 0.855 nan 8.240 nan 0.000 0.480 275 E N 1.362 121.414 120.200 -0.247 0.000 2.583 275 E HA 0.185 4.549 4.350 0.022 0.000 0.213 275 E C -0.785 175.774 176.600 -0.068 0.000 0.989 275 E CA -0.323 55.993 56.400 -0.141 0.000 0.991 275 E CB 0.539 30.216 29.700 -0.038 0.000 1.040 275 E HN 0.501 nan 8.360 nan 0.000 0.481 276 D N 1.567 121.926 120.400 -0.068 0.000 2.255 276 D HA 0.053 4.706 4.640 0.022 0.000 0.249 276 D C -0.147 176.131 176.300 -0.038 0.000 1.078 276 D CA -0.005 53.967 54.000 -0.045 0.000 0.896 276 D CB 1.024 41.794 40.800 -0.050 0.000 1.194 276 D HN -0.028 nan 8.370 nan 0.000 0.429 277 E N 1.608 121.793 120.200 -0.024 0.000 2.222 277 E HA 0.105 4.468 4.350 0.022 0.000 0.312 277 E C 0.281 176.864 176.600 -0.029 0.000 1.263 277 E CA -0.187 56.210 56.400 -0.005 0.000 1.356 277 E CB -0.358 29.343 29.700 0.001 0.000 1.180 277 E HN 0.436 nan 8.360 nan 0.000 0.494 278 I N -1.474 119.052 120.570 -0.074 0.000 3.079 278 I HA 0.344 4.527 4.170 0.022 0.000 0.295 278 I C 0.371 176.329 176.117 -0.265 0.000 1.094 278 I CA -0.922 60.249 61.300 -0.215 0.000 1.295 278 I CB 0.713 38.490 38.000 -0.372 0.000 1.443 278 I HN -0.084 nan 8.210 nan 0.000 0.607 279 V N 0.430 120.103 119.914 -0.400 0.000 3.164 279 V HA 0.477 4.610 4.120 0.022 0.000 0.313 279 V C 1.143 176.820 176.094 -0.696 0.000 1.188 279 V CA 0.025 62.093 62.300 -0.386 0.000 1.058 279 V CB 0.957 32.708 31.823 -0.120 0.000 1.110 279 V HN 1.016 nan 8.190 nan 0.000 0.453 280 S N 0.662 116.117 115.700 -0.408 0.000 2.383 280 S HA -0.213 4.270 4.470 0.022 0.000 0.229 280 S C 1.909 176.360 174.600 -0.248 0.000 1.030 280 S CA 1.951 59.976 58.200 -0.293 0.000 1.002 280 S CB -1.230 62.018 63.200 0.081 0.000 0.829 280 S HN 1.746 nan 8.310 nan 0.000 0.467 281 S N 2.084 117.676 115.700 -0.180 0.000 2.442 281 S HA -0.128 4.355 4.470 0.022 0.000 0.236 281 S C 1.234 175.740 174.600 -0.157 0.000 1.007 281 S CA 1.122 59.242 58.200 -0.133 0.000 0.965 281 S CB -0.645 62.501 63.200 -0.090 0.000 0.773 281 S HN 0.519 nan 8.310 nan 0.000 0.504 282 D N 1.569 121.827 120.400 -0.237 0.000 2.348 282 D HA -0.001 4.652 4.640 0.022 0.000 0.216 282 D C 1.872 178.054 176.300 -0.196 0.000 0.970 282 D CA 1.127 54.996 54.000 -0.218 0.000 0.889 282 D CB 0.107 40.742 40.800 -0.275 0.000 0.912 282 D HN 0.619 nan 8.370 nan 0.000 0.524 283 V N -2.182 117.601 119.914 -0.218 0.000 3.621 283 V HA 0.155 4.289 4.120 0.022 0.000 0.285 283 V C 0.774 176.846 176.094 -0.037 0.000 1.346 283 V CA -0.325 61.911 62.300 -0.106 0.000 1.104 283 V CB -0.037 31.736 31.823 -0.083 0.000 0.913 283 V HN -0.236 nan 8.190 nan 0.000 0.432 284 V N 3.211 123.089 119.914 -0.061 0.000 2.509 284 V HA 0.464 4.597 4.120 0.022 0.000 0.297 284 V C 1.771 177.855 176.094 -0.017 0.000 1.014 284 V CA 1.541 63.820 62.300 -0.035 0.000 1.127 284 V CB -0.403 31.392 31.823 -0.047 0.000 0.925 284 V HN 0.988 nan 8.190 nan 0.000 0.480 285 G N 4.057 112.859 108.800 0.002 0.000 2.179 285 G HA2 -0.295 3.678 3.960 0.022 0.000 0.260 285 G HA3 -0.295 3.678 3.960 0.022 0.000 0.260 285 G C 0.218 175.121 174.900 0.006 0.000 0.977 285 G CA 0.340 45.444 45.100 0.005 0.000 0.641 285 G HN 0.973 nan 8.290 nan 0.000 0.533 286 M N 0.352 119.965 119.600 0.022 0.000 2.245 286 M HA 0.603 5.097 4.480 0.022 0.000 0.330 286 M C 1.381 177.693 176.300 0.020 0.000 1.098 286 M CA 1.098 56.412 55.300 0.024 0.000 1.172 286 M CB 0.840 33.498 32.600 0.096 0.000 1.467 286 M HN 0.449 nan 8.290 nan 0.000 0.454 287 T N -1.862 112.648 114.554 -0.073 0.000 3.054 287 T HA 0.269 4.632 4.350 0.022 0.000 0.255 287 T C 0.002 174.670 174.700 -0.052 0.000 1.035 287 T CA -0.346 61.707 62.100 -0.079 0.000 0.941 287 T CB -0.517 68.269 68.868 -0.136 0.000 1.026 287 T HN 0.660 nan 8.240 nan 0.000 0.533 288 Y N 1.576 121.930 120.300 0.091 0.000 2.511 288 Y HA 0.401 4.962 4.550 0.018 0.000 0.332 288 Y C 1.995 177.996 175.900 0.167 0.000 1.177 288 Y CA -0.205 57.976 58.100 0.135 0.000 1.422 288 Y CB 0.690 39.244 38.460 0.158 0.000 1.271 288 Y HN 0.202 nan 8.280 nan 0.000 0.550 289 G N 1.316 110.325 108.800 0.349 0.000 2.422 289 G HA2 -0.107 3.866 3.960 0.022 0.000 0.218 289 G HA3 -0.107 3.866 3.960 0.022 0.000 0.218 289 G C 0.240 175.330 174.900 0.316 0.000 1.140 289 G CA 0.788 46.055 45.100 0.279 0.000 0.775 289 G HN 0.464 nan 8.290 nan 0.000 0.545 290 S N -1.218 114.718 115.700 0.392 0.000 2.572 290 S HA 0.523 5.006 4.470 0.022 0.000 0.274 290 S C -1.918 172.921 174.600 0.398 0.000 1.150 290 S CA -0.684 57.765 58.200 0.416 0.000 0.944 290 S CB 1.532 64.990 63.200 0.430 0.000 1.071 290 S HN 0.264 nan 8.310 nan 0.000 0.479 291 L N 5.701 127.127 121.223 0.338 0.000 2.366 291 L HA 0.620 4.973 4.340 0.022 0.000 0.266 291 L C -0.929 176.065 176.870 0.208 0.000 1.010 291 L CA -0.473 54.458 54.840 0.150 0.000 0.879 291 L CB 0.500 42.652 42.059 0.155 0.000 1.228 291 L HN 0.701 nan 8.230 nan 0.000 0.439 292 F N 3.936 123.863 119.950 -0.038 0.000 2.578 292 F HA 0.209 4.747 4.527 0.017 0.000 0.376 292 F C 0.479 176.228 175.800 -0.086 0.000 1.085 292 F CA 0.355 58.357 58.000 0.002 0.000 1.260 292 F CB 0.469 39.441 39.000 -0.047 0.000 1.095 292 F HN 0.566 nan 8.300 nan 0.000 0.573 293 D N 5.415 125.423 120.400 -0.654 0.000 2.473 293 D HA 0.315 4.968 4.640 0.022 0.000 0.226 293 D C 0.687 176.591 176.300 -0.661 0.000 1.089 293 D CA 0.034 53.768 54.000 -0.443 0.000 0.883 293 D CB 1.318 42.021 40.800 -0.163 0.000 1.029 293 D HN 0.682 nan 8.370 nan 0.000 0.517 294 A N 2.643 125.207 122.820 -0.426 0.000 2.024 294 A HA -0.169 4.164 4.320 0.022 0.000 0.220 294 A C 2.035 179.562 177.584 -0.095 0.000 1.164 294 A CA 2.029 54.002 52.037 -0.107 0.000 0.643 294 A CB -0.712 18.277 19.000 -0.018 0.000 0.806 294 A HN 0.614 nan 8.150 nan 0.000 0.451 295 T N -2.565 111.915 114.554 -0.124 0.000 3.007 295 T HA -0.119 4.245 4.350 0.022 0.000 0.270 295 T C 1.412 176.067 174.700 -0.076 0.000 1.107 295 T CA 1.500 63.561 62.100 -0.065 0.000 1.118 295 T CB -0.315 68.532 68.868 -0.036 0.000 0.889 295 T HN 0.643 nan 8.240 nan 0.000 0.506 296 Q N 0.740 120.453 119.800 -0.145 0.000 2.282 296 Q HA 0.167 4.520 4.340 0.022 0.000 0.206 296 Q C -0.081 175.844 176.000 -0.125 0.000 0.878 296 Q CA -0.105 55.611 55.803 -0.145 0.000 0.944 296 Q CB 0.520 29.129 28.738 -0.215 0.000 1.100 296 Q HN 0.403 nan 8.270 nan 0.000 0.509 297 T N 2.312 116.814 114.554 -0.088 0.000 2.870 297 T HA 0.222 4.586 4.350 0.022 0.000 0.300 297 T C 0.040 174.737 174.700 -0.006 0.000 0.989 297 T CA 0.064 62.160 62.100 -0.008 0.000 1.139 297 T CB 0.485 69.417 68.868 0.107 0.000 0.920 297 T HN -0.002 nan 8.240 nan 0.000 0.537 298 R N 1.944 122.438 120.500 -0.011 0.000 2.725 298 R HA 0.677 5.030 4.340 0.022 0.000 0.277 298 R C -1.482 174.805 176.300 -0.022 0.000 0.987 298 R CA -0.825 55.266 56.100 -0.017 0.000 0.901 298 R CB 1.980 32.264 30.300 -0.025 0.000 1.207 298 R HN 0.403 nan 8.270 nan 0.000 0.463 299 V N 2.930 122.830 119.914 -0.022 0.000 2.525 299 V HA 0.385 4.518 4.120 0.022 0.000 0.299 299 V C -0.583 175.497 176.094 -0.024 0.000 1.034 299 V CA -0.827 61.454 62.300 -0.031 0.000 0.863 299 V CB 1.780 33.581 31.823 -0.038 0.000 0.999 299 V HN 0.677 nan 8.190 nan 0.000 0.423 300 M N 4.998 124.583 119.600 -0.025 0.000 2.088 300 M HA 0.614 5.107 4.480 0.022 0.000 0.346 300 M C -0.446 175.843 176.300 -0.018 0.000 1.111 300 M CA 0.197 55.485 55.300 -0.019 0.000 1.017 300 M CB 1.162 33.752 32.600 -0.018 0.000 1.568 300 M HN 0.506 nan 8.290 nan 0.000 0.445 301 S N 4.046 119.738 115.700 -0.013 0.000 2.519 301 S HA 0.799 5.283 4.470 0.022 0.000 0.309 301 S C -1.188 173.407 174.600 -0.007 0.000 1.100 301 S CA -0.754 57.439 58.200 -0.011 0.000 1.059 301 S CB 1.437 64.632 63.200 -0.009 0.000 1.008 301 S HN 0.574 nan 8.310 nan 0.000 0.478 302 V N 3.324 123.234 119.914 -0.006 0.000 2.380 302 V HA 0.679 4.812 4.120 0.022 0.000 0.286 302 V C 0.925 177.018 176.094 -0.003 0.000 1.015 302 V CA 0.138 62.436 62.300 -0.004 0.000 0.834 302 V CB 0.380 32.200 31.823 -0.005 0.000 1.009 302 V HN 1.195 nan 8.190 nan 0.000 0.428 303 G N 4.809 113.608 108.800 -0.001 0.000 2.622 303 G HA2 -0.280 3.693 3.960 0.022 0.000 0.307 303 G HA3 -0.280 3.693 3.960 0.022 0.000 0.307 303 G C 0.384 175.284 174.900 0.000 0.000 1.226 303 G CA 0.700 45.800 45.100 -0.000 0.000 0.997 303 G HN 0.615 nan 8.290 nan 0.000 0.551 304 D N 1.984 122.385 120.400 0.001 0.000 2.325 304 D HA 0.146 4.799 4.640 0.022 0.000 0.225 304 D C 1.113 177.414 176.300 0.001 0.000 1.096 304 D CA 0.388 54.390 54.000 0.002 0.000 0.844 304 D CB 0.135 40.938 40.800 0.004 0.000 0.925 304 D HN 0.343 nan 8.370 nan 0.000 0.513 305 R N 1.005 121.504 120.500 -0.002 0.000 2.343 305 R HA 0.405 4.758 4.340 0.022 0.000 0.320 305 R C -0.046 176.249 176.300 -0.008 0.000 0.956 305 R CA -0.412 55.686 56.100 -0.003 0.000 0.836 305 R CB 1.810 32.108 30.300 -0.003 0.000 1.151 305 R HN -0.010 nan 8.270 nan 0.000 0.450 306 Q N 2.976 122.769 119.800 -0.011 0.000 2.377 306 Q HA 0.511 4.864 4.340 0.022 0.000 0.271 306 Q C -0.811 175.175 176.000 -0.024 0.000 1.077 306 Q CA -0.866 54.925 55.803 -0.020 0.000 0.820 306 Q CB 2.758 31.479 28.738 -0.029 0.000 1.347 306 Q HN 0.346 nan 8.270 nan 0.000 0.444 307 L N 1.488 122.695 121.223 -0.027 0.000 2.329 307 L HA 0.666 5.019 4.340 0.022 0.000 0.279 307 L C -0.776 176.068 176.870 -0.042 0.000 1.014 307 L CA -1.069 53.753 54.840 -0.030 0.000 0.814 307 L CB 1.888 43.933 42.059 -0.023 0.000 1.257 307 L HN 0.297 nan 8.230 nan 0.000 0.424 308 V N 2.792 122.676 119.914 -0.051 0.000 2.540 308 V HA 0.481 4.614 4.120 0.022 0.000 0.302 308 V C -0.412 175.659 176.094 -0.038 0.000 1.035 308 V CA -0.712 61.549 62.300 -0.065 0.000 0.873 308 V CB 2.072 33.821 31.823 -0.123 0.000 0.992 308 V HN 0.661 nan 8.190 nan 0.000 0.428 309 K N 3.725 124.110 120.400 -0.026 0.000 2.443 309 K HA 0.835 5.168 4.320 0.022 0.000 0.252 309 K C -1.276 175.322 176.600 -0.003 0.000 0.933 309 K CA -0.518 55.758 56.287 -0.017 0.000 0.792 309 K CB 2.236 34.717 32.500 -0.031 0.000 1.185 309 K HN 0.621 nan 8.250 nan 0.000 0.425 310 V N -0.609 119.311 119.914 0.009 0.000 3.130 310 V HA 1.000 5.133 4.120 0.022 0.000 0.310 310 V C -1.314 174.721 176.094 -0.098 0.000 1.158 310 V CA -0.931 61.374 62.300 0.007 0.000 1.029 310 V CB 1.634 33.622 31.823 0.274 0.000 1.057 310 V HN 0.879 nan 8.190 nan 0.000 0.436 311 A N 1.088 123.747 122.820 -0.269 0.000 2.488 311 A HA 1.027 5.360 4.320 0.022 0.000 0.298 311 A C -0.448 176.910 177.584 -0.377 0.000 1.044 311 A CA -0.156 51.698 52.037 -0.306 0.000 0.693 311 A CB 1.588 20.355 19.000 -0.388 0.000 1.272 311 A HN 2.499 nan 8.150 nan 0.000 0.402 312 A N 1.197 123.900 122.820 -0.194 0.000 2.374 312 A HA 0.705 5.038 4.320 0.022 0.000 0.305 312 A C -1.238 176.368 177.584 0.036 0.000 1.053 312 A CA -0.444 51.581 52.037 -0.020 0.000 0.726 312 A CB 0.552 19.701 19.000 0.249 0.000 1.229 312 A HN 0.849 nan 8.150 nan 0.000 0.431 313 W N 1.320 122.700 121.300 0.134 0.000 2.251 313 W HA 0.543 5.217 4.660 0.023 0.000 0.329 313 W C -0.218 176.489 176.519 0.313 0.000 1.234 313 W CA 0.584 58.024 57.345 0.159 0.000 1.228 313 W CB 0.840 30.335 29.460 0.058 0.000 1.135 313 W HN 0.670 nan 8.180 nan 0.000 0.576 314 Y N -0.098 120.405 120.300 0.338 0.000 2.479 314 Y HA 0.315 4.856 4.550 -0.015 0.000 0.338 314 Y C -1.023 175.003 175.900 0.209 0.000 1.055 314 Y CA -2.449 55.801 58.100 0.251 0.000 1.023 314 Y CB 0.717 39.295 38.460 0.197 0.000 1.287 314 Y HN 0.317 nan 8.280 nan 0.000 0.447 315 D N 3.000 123.522 120.400 0.203 0.000 2.374 315 D HA 0.061 4.714 4.640 0.022 0.000 0.240 315 D C 0.669 177.055 176.300 0.142 0.000 1.229 315 D CA 0.159 54.208 54.000 0.082 0.000 0.895 315 D CB 0.225 41.075 40.800 0.082 0.000 1.046 315 D HN 0.838 nan 8.370 nan 0.000 0.498 316 N N 2.814 121.529 118.700 0.025 0.000 2.334 316 N HA -0.230 4.523 4.740 0.022 0.000 0.187 316 N C 1.015 176.628 175.510 0.173 0.000 1.016 316 N CA 1.160 54.310 53.050 0.167 0.000 0.879 316 N CB 0.093 38.595 38.487 0.025 0.000 0.965 316 N HN 0.503 nan 8.380 nan 0.000 0.438 317 E N -0.300 119.964 120.200 0.107 0.000 2.021 317 E HA -0.021 4.342 4.350 0.022 0.000 0.191 317 E C 1.707 178.395 176.600 0.147 0.000 0.971 317 E CA 0.886 57.353 56.400 0.112 0.000 0.825 317 E CB -0.115 29.610 29.700 0.042 0.000 0.788 317 E HN 0.217 nan 8.360 nan 0.000 0.460 318 M N 0.821 120.483 119.600 0.104 0.000 2.254 318 M HA -0.037 4.456 4.480 0.022 0.000 0.265 318 M C 2.083 178.450 176.300 0.112 0.000 1.066 318 M CA 1.336 56.688 55.300 0.087 0.000 1.123 318 M CB 0.034 32.664 32.600 0.049 0.000 1.388 318 M HN -0.084 nan 8.290 nan 0.000 0.425 319 S N -0.673 115.130 115.700 0.172 0.000 2.359 319 S HA -0.196 4.287 4.470 0.022 0.000 0.224 319 S C 1.805 176.529 174.600 0.207 0.000 1.035 319 S CA 1.623 59.951 58.200 0.214 0.000 1.018 319 S CB -0.741 62.652 63.200 0.320 0.000 0.876 319 S HN 0.666 nan 8.310 nan 0.000 0.448 320 Y N 2.419 122.802 120.300 0.137 0.000 2.220 320 Y HA -0.117 4.467 4.550 0.056 0.000 0.291 320 Y C 2.541 178.483 175.900 0.070 0.000 1.129 320 Y CA 1.609 59.775 58.100 0.109 0.000 1.161 320 Y CB -0.910 37.621 38.460 0.118 0.000 0.997 320 Y HN 0.156 nan 8.280 nan 0.000 0.522 321 T N 0.710 115.291 114.554 0.045 0.000 2.746 321 T HA -0.186 4.177 4.350 0.022 0.000 0.267 321 T C 2.130 176.758 174.700 -0.120 0.000 1.039 321 T CA 1.463 63.534 62.100 -0.049 0.000 1.142 321 T CB -0.764 68.132 68.868 0.046 0.000 0.866 321 T HN 0.477 nan 8.240 nan 0.000 0.444 322 A N 1.368 124.143 122.820 -0.074 0.000 1.933 322 A HA -0.149 4.185 4.320 0.022 0.000 0.218 322 A C 2.391 179.873 177.584 -0.169 0.000 1.175 322 A CA 1.196 53.172 52.037 -0.102 0.000 0.628 322 A CB -0.465 18.500 19.000 -0.059 0.000 0.814 322 A HN 0.349 nan 8.150 nan 0.000 0.444 323 Q N -1.072 118.631 119.800 -0.163 0.000 2.083 323 Q HA -0.111 4.242 4.340 0.022 0.000 0.198 323 Q C 2.128 177.974 176.000 -0.255 0.000 0.969 323 Q CA 1.281 56.980 55.803 -0.173 0.000 0.838 323 Q CB -0.539 28.145 28.738 -0.090 0.000 0.900 323 Q HN 0.595 nan 8.270 nan 0.000 0.436 324 L N 0.354 121.343 121.223 -0.389 0.000 2.042 324 L HA -0.139 4.214 4.340 0.022 0.000 0.210 324 L C 2.130 178.877 176.870 -0.205 0.000 1.076 324 L CA 1.427 56.061 54.840 -0.343 0.000 0.749 324 L CB -0.508 41.287 42.059 -0.439 0.000 0.893 324 L HN -0.062 nan 8.230 nan 0.000 0.432 325 V N -0.512 119.277 119.914 -0.209 0.000 2.488 325 V HA -0.167 3.966 4.120 0.022 0.000 0.246 325 V C 2.653 178.598 176.094 -0.249 0.000 1.046 325 V CA 1.559 63.752 62.300 -0.179 0.000 1.053 325 V CB -0.591 31.142 31.823 -0.149 0.000 0.679 325 V HN 0.425 nan 8.190 nan 0.000 0.458 326 R N -0.130 120.125 120.500 -0.408 0.000 2.091 326 R HA -0.149 4.204 4.340 0.022 0.000 0.238 326 R C 2.390 178.333 176.300 -0.595 0.000 1.136 326 R CA 1.976 57.607 56.100 -0.781 0.000 0.959 326 R CB -0.672 28.735 30.300 -1.488 0.000 0.856 326 R HN 0.457 nan 8.270 nan 0.000 0.437 327 T N 1.616 116.024 114.554 -0.243 0.000 2.821 327 T HA -0.096 4.267 4.350 0.022 0.000 0.267 327 T C 1.698 176.459 174.700 0.101 0.000 1.046 327 T CA 0.960 63.130 62.100 0.117 0.000 1.139 327 T CB -0.172 68.774 68.868 0.130 0.000 0.871 327 T HN 0.099 nan 8.240 nan 0.000 0.454 328 L N 1.791 123.009 121.223 -0.008 0.000 1.989 328 L HA 0.000 4.353 4.340 0.022 0.000 0.211 328 L C 2.580 179.452 176.870 0.003 0.000 1.071 328 L CA 2.168 57.002 54.840 -0.009 0.000 0.749 328 L CB -1.137 40.890 42.059 -0.053 0.000 0.890 328 L HN 0.202 nan 8.230 nan 0.000 0.431 329 A N -1.456 121.348 122.820 -0.027 0.000 1.877 329 A HA -0.288 4.045 4.320 0.022 0.000 0.216 329 A C 2.331 179.952 177.584 0.062 0.000 1.186 329 A CA 1.912 53.941 52.037 -0.015 0.000 0.620 329 A CB -1.324 17.641 19.000 -0.059 0.000 0.822 329 A HN 0.658 nan 8.150 nan 0.000 0.443 330 Y N -0.295 120.021 120.300 0.028 0.000 2.145 330 Y HA -0.162 4.402 4.550 0.024 0.000 0.286 330 Y C 2.096 178.054 175.900 0.097 0.000 1.145 330 Y CA 1.928 60.106 58.100 0.129 0.000 1.148 330 Y CB -0.257 38.392 38.460 0.316 0.000 0.981 330 Y HN 0.270 nan 8.280 nan 0.000 0.507 331 L N 0.161 121.505 121.223 0.201 0.000 2.093 331 L HA -0.052 4.301 4.340 0.022 0.000 0.208 331 L C 2.300 179.169 176.870 -0.002 0.000 1.085 331 L CA 2.037 56.938 54.840 0.101 0.000 0.755 331 L CB -1.010 41.123 42.059 0.124 0.000 0.904 331 L HN 0.230 nan 8.230 nan 0.000 0.435 332 A N -0.722 122.089 122.820 -0.014 0.000 1.970 332 A HA -0.159 4.174 4.320 0.022 0.000 0.216 332 A C 2.180 179.725 177.584 -0.066 0.000 1.170 332 A CA 1.217 53.230 52.037 -0.041 0.000 0.645 332 A CB -0.588 18.387 19.000 -0.041 0.000 0.816 332 A HN 0.536 nan 8.150 nan 0.000 0.447 333 E N 0.599 120.743 120.200 -0.093 0.000 2.209 333 E HA -0.143 4.220 4.350 0.022 0.000 0.196 333 E C 1.571 178.076 176.600 -0.159 0.000 0.993 333 E CA 1.214 57.538 56.400 -0.127 0.000 0.819 333 E CB -0.547 29.063 29.700 -0.151 0.000 0.745 333 E HN 0.611 nan 8.360 nan 0.000 0.477 334 L N -0.114 120.997 121.223 -0.187 0.000 2.291 334 L HA -0.036 4.318 4.340 0.022 0.000 0.214 334 L C 2.261 179.083 176.870 -0.081 0.000 1.120 334 L CA 0.909 55.658 54.840 -0.152 0.000 0.799 334 L CB -0.165 41.810 42.059 -0.140 0.000 0.925 334 L HN 0.103 nan 8.230 nan 0.000 0.446 335 S N -1.205 114.457 115.700 -0.064 0.000 2.356 335 S HA -0.007 4.476 4.470 0.022 0.000 0.219 335 S C 0.656 175.232 174.600 -0.040 0.000 1.036 335 S CA -0.017 58.157 58.200 -0.042 0.000 0.965 335 S CB 0.142 63.322 63.200 -0.034 0.000 0.864 335 S HN 0.238 nan 8.310 nan 0.000 0.471 336 K N 0.000 120.373 120.400 -0.045 0.000 2.780 336 K HA 0.000 4.333 4.320 0.022 0.000 0.191 336 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 336 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543