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 3lc7_1_P DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SXXPWKDXXI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE CTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAXAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGXXQLVKV AAWYDNEMSY TAQLVRTLAY LAEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 A N 0.735 123.531 122.820 -0.039 0.000 2.746 2 A HA 0.118 4.440 4.320 0.003 0.000 0.198 2 A C -1.100 176.455 177.584 -0.048 0.000 0.849 2 A CA 0.270 52.283 52.037 -0.040 0.000 1.744 2 A CB -0.818 18.160 19.000 -0.037 0.000 1.043 2 A HN 1.142 nan 8.150 nan 0.000 0.614 3 V N 1.992 121.872 119.914 -0.057 0.000 2.524 3 V HA 0.499 4.621 4.120 0.003 0.000 0.297 3 V C -0.663 175.383 176.094 -0.080 0.000 1.035 3 V CA -0.548 61.711 62.300 -0.069 0.000 0.867 3 V CB 1.585 33.366 31.823 -0.071 0.000 1.004 3 V HN 0.489 nan 8.190 nan 0.000 0.426 4 K N 3.562 123.910 120.400 -0.086 0.000 2.182 4 K HA 0.834 5.156 4.320 0.003 0.000 0.262 4 K C -1.118 175.407 176.600 -0.125 0.000 0.957 4 K CA -0.679 55.550 56.287 -0.096 0.000 0.842 4 K CB 2.500 34.951 32.500 -0.082 0.000 1.099 4 K HN 0.412 nan 8.250 nan 0.000 0.438 5 V N 1.805 121.641 119.914 -0.129 0.000 2.656 5 V HA 0.550 4.672 4.120 0.003 0.000 0.307 5 V C -0.663 175.346 176.094 -0.143 0.000 1.051 5 V CA -0.982 61.228 62.300 -0.150 0.000 0.893 5 V CB 1.782 33.530 31.823 -0.125 0.000 0.999 5 V HN 0.926 nan 8.190 nan 0.000 0.426 6 A N 5.730 128.412 122.820 -0.231 0.000 2.301 6 A HA 0.870 5.192 4.320 0.003 0.000 0.312 6 A C -0.634 176.914 177.584 -0.060 0.000 1.182 6 A CA -0.452 51.479 52.037 -0.176 0.000 0.826 6 A CB 0.483 19.144 19.000 -0.565 0.000 1.134 6 A HN 0.764 nan 8.150 nan 0.000 0.501 7 I N 2.257 122.897 120.570 0.116 0.000 2.362 7 I HA 0.212 4.384 4.170 0.003 0.000 0.289 7 I C -0.348 175.939 176.117 0.285 0.000 0.994 7 I CA -0.561 60.851 61.300 0.187 0.000 1.158 7 I CB 1.815 39.991 38.000 0.294 0.000 1.315 7 I HN 0.703 nan 8.210 nan 0.000 0.451 8 N N 4.988 123.857 118.700 0.282 0.000 2.485 8 N HA 0.579 5.320 4.740 0.003 0.000 0.243 8 N C -0.322 175.362 175.510 0.290 0.000 0.987 8 N CA 0.110 53.362 53.050 0.337 0.000 0.940 8 N CB 1.119 39.857 38.487 0.417 0.000 1.122 8 N HN 0.855 nan 8.380 nan 0.000 0.509 9 G N 2.911 111.890 108.800 0.299 0.000 3.238 9 G HA2 -0.183 3.779 3.960 0.003 0.000 0.684 9 G HA3 -0.183 3.779 3.960 0.003 0.000 0.684 9 G C -0.776 174.342 174.900 0.363 0.000 1.156 9 G CA -0.810 44.466 45.100 0.294 0.000 1.048 9 G HN 0.470 nan 8.290 nan 0.000 0.462 10 F N 3.682 123.715 119.950 0.139 0.000 2.980 10 F HA 0.509 5.038 4.527 0.004 0.000 0.299 10 F C 1.281 177.136 175.800 0.091 0.000 1.211 10 F CA -0.313 57.757 58.000 0.116 0.000 1.328 10 F CB -0.032 39.032 39.000 0.106 0.000 1.154 10 F HN 0.649 nan 8.300 nan 0.000 0.528 11 G N 0.698 109.563 108.800 0.109 0.000 2.508 11 G HA2 0.121 4.083 3.960 0.003 0.000 0.278 11 G HA3 0.121 4.083 3.960 0.003 0.000 0.278 11 G C 1.112 175.984 174.900 -0.046 0.000 1.389 11 G CA -0.432 44.692 45.100 0.040 0.000 1.050 11 G HN 0.134 nan 8.290 nan 0.000 0.522 12 R N -0.846 119.652 120.500 -0.002 0.000 2.112 12 R HA -0.138 4.204 4.340 0.003 0.000 0.242 12 R C 2.414 178.712 176.300 -0.003 0.000 1.137 12 R CA 1.116 57.209 56.100 -0.013 0.000 0.944 12 R CB -0.903 29.417 30.300 0.034 0.000 0.857 12 R HN 0.447 nan 8.270 nan 0.000 0.435 13 I N -0.321 120.288 120.570 0.065 0.000 2.286 13 I HA -0.094 4.077 4.170 0.003 0.000 0.245 13 I C 2.449 178.606 176.117 0.067 0.000 1.104 13 I CA 1.443 62.804 61.300 0.102 0.000 1.397 13 I CB -1.839 36.273 38.000 0.187 0.000 1.072 13 I HN 0.216 nan 8.210 nan 0.000 0.417 14 G N 1.107 109.951 108.800 0.072 0.000 2.421 14 G HA2 -0.234 3.727 3.960 0.003 0.000 0.216 14 G HA3 -0.234 3.727 3.960 0.003 0.000 0.216 14 G C 1.885 176.794 174.900 0.016 0.000 1.171 14 G CA 0.367 45.550 45.100 0.139 0.000 0.775 14 G HN 0.313 nan 8.290 nan 0.000 0.543 15 R N -0.171 120.108 120.500 -0.369 0.000 2.075 15 R HA 0.111 4.453 4.340 0.003 0.000 0.232 15 R C 2.645 178.854 176.300 -0.152 0.000 1.126 15 R CA 0.790 56.529 56.100 -0.602 0.000 0.963 15 R CB -0.507 29.318 30.300 -0.791 0.000 0.858 15 R HN 0.329 nan 8.270 nan 0.000 0.435 16 L N 0.272 121.450 121.223 -0.076 0.000 2.093 16 L HA -0.115 4.227 4.340 0.003 0.000 0.208 16 L C 2.693 179.591 176.870 0.047 0.000 1.085 16 L CA 1.075 55.917 54.840 0.002 0.000 0.755 16 L CB -0.631 41.435 42.059 0.011 0.000 0.904 16 L HN 0.233 nan 8.230 nan 0.000 0.435 17 A N -0.005 122.851 122.820 0.060 0.000 1.902 17 A HA -0.258 4.064 4.320 0.003 0.000 0.217 17 A C 2.184 179.829 177.584 0.101 0.000 1.181 17 A CA 1.309 53.378 52.037 0.054 0.000 0.623 17 A CB -0.835 18.193 19.000 0.047 0.000 0.818 17 A HN 0.359 nan 8.150 nan 0.000 0.443 18 F N 0.562 120.549 119.950 0.063 0.000 2.065 18 F HA -0.272 4.256 4.527 0.003 0.000 0.298 18 F C 2.576 178.401 175.800 0.042 0.000 1.112 18 F CA 2.267 60.327 58.000 0.101 0.000 1.212 18 F CB -0.125 39.020 39.000 0.241 0.000 0.975 18 F HN 0.122 nan 8.300 nan 0.000 0.476 19 R N -0.501 120.180 120.500 0.301 0.000 2.073 19 R HA -0.184 4.158 4.340 0.003 0.000 0.234 19 R C 2.335 178.732 176.300 0.161 0.000 1.134 19 R CA 1.262 57.519 56.100 0.261 0.000 0.952 19 R CB -0.452 29.967 30.300 0.198 0.000 0.850 19 R HN 0.099 nan 8.270 nan 0.000 0.433 20 R N 1.461 122.007 120.500 0.077 0.000 2.094 20 R HA -0.098 4.244 4.340 0.003 0.000 0.239 20 R C 2.054 178.344 176.300 -0.017 0.000 1.137 20 R CA 1.595 57.705 56.100 0.017 0.000 0.943 20 R CB -0.937 29.353 30.300 -0.017 0.000 0.850 20 R HN 0.247 nan 8.270 nan 0.000 0.433 21 I N 1.214 121.750 120.570 -0.058 0.000 2.399 21 I HA -0.300 3.872 4.170 0.003 0.000 0.254 21 I C 1.939 177.995 176.117 -0.102 0.000 1.146 21 I CA 1.182 62.412 61.300 -0.116 0.000 1.412 21 I CB -0.207 37.674 38.000 -0.198 0.000 1.076 21 I HN 0.185 nan 8.210 nan 0.000 0.432 22 Q N 0.239 120.013 119.800 -0.043 0.000 2.369 22 Q HA -0.123 4.218 4.340 0.003 0.000 0.206 22 Q C 1.381 177.396 176.000 0.025 0.000 0.963 22 Q CA 1.070 56.891 55.803 0.031 0.000 0.894 22 Q CB -0.022 28.850 28.738 0.224 0.000 0.965 22 Q HN 0.610 nan 8.270 nan 0.000 0.475 23 E N -0.404 119.801 120.200 0.008 0.000 2.526 23 E HA 0.121 4.473 4.350 0.003 0.000 0.208 23 E C -0.561 176.022 176.600 -0.029 0.000 0.997 23 E CA -0.101 56.294 56.400 -0.007 0.000 0.961 23 E CB 1.253 30.950 29.700 -0.004 0.000 1.030 23 E HN -0.093 nan 8.360 nan 0.000 0.483 24 V N 2.159 122.048 119.914 -0.042 0.000 2.357 24 V HA 0.123 4.245 4.120 0.003 0.000 0.284 24 V C 0.119 176.183 176.094 -0.050 0.000 1.018 24 V CA -0.749 61.519 62.300 -0.054 0.000 0.841 24 V CB 1.457 33.235 31.823 -0.075 0.000 0.991 24 V HN 0.124 nan 8.190 nan 0.000 0.437 25 E N 3.090 123.266 120.200 -0.040 0.000 2.398 25 E HA 0.342 4.694 4.350 0.003 0.000 0.263 25 E C 1.257 177.834 176.600 -0.039 0.000 1.046 25 E CA 0.972 57.351 56.400 -0.034 0.000 0.908 25 E CB 0.950 30.635 29.700 -0.025 0.000 0.963 25 E HN 1.015 nan 8.360 nan 0.000 0.431 26 G N 3.355 112.132 108.800 -0.039 0.000 2.199 26 G HA2 -0.254 3.708 3.960 0.003 0.000 0.254 26 G HA3 -0.254 3.708 3.960 0.003 0.000 0.254 26 G C 0.022 174.890 174.900 -0.054 0.000 0.982 26 G CA 0.375 45.450 45.100 -0.041 0.000 0.632 26 G HN 0.431 nan 8.290 nan 0.000 0.529 27 L N 0.601 121.784 121.223 -0.066 0.000 2.362 27 L HA 0.716 5.058 4.340 0.003 0.000 0.275 27 L C -0.258 176.549 176.870 -0.106 0.000 0.998 27 L CA -0.913 53.875 54.840 -0.086 0.000 0.820 27 L CB 1.829 43.831 42.059 -0.095 0.000 1.270 27 L HN 0.043 nan 8.230 nan 0.000 0.415 28 E N 2.013 122.142 120.200 -0.118 0.000 2.336 28 E HA 0.522 4.874 4.350 0.003 0.000 0.267 28 E C -1.324 175.166 176.600 -0.182 0.000 0.906 28 E CA -0.813 55.499 56.400 -0.147 0.000 0.781 28 E CB 3.430 33.068 29.700 -0.104 0.000 1.261 28 E HN 0.161 nan 8.360 nan 0.000 0.436 29 V N 1.985 121.743 119.914 -0.259 0.000 2.394 29 V HA 0.098 4.220 4.120 0.003 0.000 0.282 29 V C 1.090 177.131 176.094 -0.089 0.000 1.031 29 V CA -0.313 61.870 62.300 -0.194 0.000 0.881 29 V CB 1.211 32.854 31.823 -0.301 0.000 0.982 29 V HN 0.664 nan 8.190 nan 0.000 0.451 30 V N 1.694 121.577 119.914 -0.051 0.000 3.523 30 V HA 0.712 4.834 4.120 0.003 0.000 0.255 30 V C 0.638 176.739 176.094 0.012 0.000 1.226 30 V CA 0.778 63.063 62.300 -0.024 0.000 1.092 30 V CB 0.322 32.133 31.823 -0.020 0.000 0.817 30 V HN 0.861 nan 8.190 nan 0.000 0.458 31 A N -0.341 122.516 122.820 0.062 0.000 2.515 31 A HA 0.845 5.167 4.320 0.003 0.000 0.298 31 A C -1.224 176.450 177.584 0.150 0.000 1.059 31 A CA -0.490 51.651 52.037 0.172 0.000 0.698 31 A CB 2.391 21.676 19.000 0.476 0.000 1.289 31 A HN 0.431 nan 8.150 nan 0.000 0.404 32 V N 1.885 121.853 119.914 0.089 0.000 2.577 32 V HA 0.431 4.553 4.120 0.003 0.000 0.303 32 V C -0.697 175.489 176.094 0.153 0.000 1.042 32 V CA -0.626 61.685 62.300 0.017 0.000 0.872 32 V CB 1.908 33.492 31.823 -0.399 0.000 0.998 32 V HN 0.932 nan 8.190 nan 0.000 0.423 33 N N 3.148 121.997 118.700 0.247 0.000 2.417 33 N HA 0.662 5.404 4.740 0.003 0.000 0.274 33 N C -1.413 174.211 175.510 0.190 0.000 0.987 33 N CA -0.176 53.017 53.050 0.238 0.000 0.912 33 N CB 1.501 40.120 38.487 0.221 0.000 1.177 33 N HN 0.785 nan 8.380 nan 0.000 0.490 34 D N 1.568 122.058 120.400 0.151 0.000 2.648 34 D HA 0.291 4.932 4.640 0.003 0.000 0.244 34 D C -1.585 174.779 176.300 0.106 0.000 1.244 34 D CA -0.523 53.569 54.000 0.153 0.000 0.772 34 D CB 1.023 41.947 40.800 0.207 0.000 1.379 34 D HN 0.309 nan 8.370 nan 0.000 0.428 35 L N 2.077 123.353 121.223 0.089 0.000 2.389 35 L HA 0.559 4.901 4.340 0.003 0.000 0.265 35 L C 0.403 177.309 176.870 0.059 0.000 1.167 35 L CA 0.054 54.929 54.840 0.058 0.000 1.045 35 L CB 0.096 42.176 42.059 0.035 0.000 1.351 35 L HN 0.443 nan 8.230 nan 0.000 0.419 36 T N -1.619 112.972 114.554 0.061 0.000 2.770 36 T HA 0.269 4.621 4.350 0.003 0.000 0.323 36 T C -1.388 173.341 174.700 0.049 0.000 1.683 36 T CA -0.968 61.164 62.100 0.054 0.000 1.024 36 T CB 1.204 70.114 68.868 0.070 0.000 1.557 36 T HN 0.458 nan 8.240 nan 0.000 0.494 37 D N 1.614 122.037 120.400 0.037 0.000 2.361 37 D HA 0.130 4.772 4.640 0.003 0.000 0.239 37 D C 0.455 176.782 176.300 0.046 0.000 1.200 37 D CA -0.227 53.791 54.000 0.030 0.000 0.915 37 D CB 0.547 41.358 40.800 0.018 0.000 1.170 37 D HN 0.573 nan 8.370 nan 0.000 0.444 38 D N 0.228 120.657 120.400 0.049 0.000 2.123 38 D HA -0.190 4.452 4.640 0.003 0.000 0.196 38 D C 1.349 177.672 176.300 0.039 0.000 0.992 38 D CA 1.290 55.341 54.000 0.085 0.000 0.833 38 D CB -0.261 40.600 40.800 0.101 0.000 0.954 38 D HN 0.557 nan 8.370 nan 0.000 0.455 39 D N -0.145 120.271 120.400 0.026 0.000 2.117 39 D HA -0.158 4.484 4.640 0.003 0.000 0.197 39 D C 2.004 178.320 176.300 0.027 0.000 0.987 39 D CA 0.788 54.797 54.000 0.015 0.000 0.829 39 D CB -0.047 40.759 40.800 0.009 0.000 0.961 39 D HN 0.001 nan 8.370 nan 0.000 0.460 40 M N -0.367 119.252 119.600 0.032 0.000 2.132 40 M HA -0.022 4.460 4.480 0.003 0.000 0.263 40 M C 1.767 178.118 176.300 0.086 0.000 1.065 40 M CA 1.358 56.694 55.300 0.059 0.000 1.122 40 M CB -0.238 32.391 32.600 0.048 0.000 1.365 40 M HN 0.094 nan 8.290 nan 0.000 0.411 41 L N -0.365 120.901 121.223 0.072 0.000 2.046 41 L HA -0.160 4.182 4.340 0.003 0.000 0.208 41 L C 2.605 179.400 176.870 -0.124 0.000 1.077 41 L CA 1.252 56.155 54.840 0.104 0.000 0.747 41 L CB -1.314 40.823 42.059 0.130 0.000 0.896 41 L HN 0.452 nan 8.230 nan 0.000 0.432 42 A N -0.568 122.061 122.820 -0.318 0.000 1.902 42 A HA -0.290 4.032 4.320 0.003 0.000 0.217 42 A C 2.110 179.553 177.584 -0.235 0.000 1.181 42 A CA 1.952 53.684 52.037 -0.507 0.000 0.623 42 A CB -0.827 17.951 19.000 -0.370 0.000 0.818 42 A HN 0.514 nan 8.150 nan 0.000 0.443 43 H N -0.218 118.776 119.070 -0.127 0.000 2.326 43 H HA 0.047 4.605 4.556 0.003 0.000 0.301 43 H C 1.698 177.031 175.328 0.009 0.000 1.081 43 H CA 1.874 57.924 56.048 0.002 0.000 1.334 43 H CB -0.190 29.604 29.762 0.054 0.000 1.385 43 H HN 0.350 nan 8.280 nan 0.000 0.504 44 L N -0.174 121.062 121.223 0.022 0.000 2.291 44 L HA -0.083 4.259 4.340 0.003 0.000 0.214 44 L C 2.174 178.920 176.870 -0.207 0.000 1.120 44 L CA 0.395 55.201 54.840 -0.055 0.000 0.799 44 L CB -0.210 41.842 42.059 -0.011 0.000 0.925 44 L HN 0.331 nan 8.230 nan 0.000 0.446 45 L N -0.060 120.989 121.223 -0.290 0.000 2.109 45 L HA -0.137 4.205 4.340 0.003 0.000 0.207 45 L C 2.394 179.021 176.870 -0.406 0.000 1.086 45 L CA 1.747 56.325 54.840 -0.436 0.000 0.760 45 L CB -0.420 41.300 42.059 -0.566 0.000 0.910 45 L HN 0.028 nan 8.230 nan 0.000 0.437 46 K N -1.508 118.652 120.400 -0.399 0.000 2.031 46 K HA -0.081 4.241 4.320 0.003 0.000 0.205 46 K C -0.359 175.873 176.600 -0.612 0.000 1.049 46 K CA 1.048 57.038 56.287 -0.496 0.000 0.939 46 K CB -0.038 32.030 32.500 -0.720 0.000 0.717 46 K HN 0.227 nan 8.250 nan 0.000 0.438 47 Y N 0.456 120.636 120.300 -0.201 0.000 2.335 47 Y HA 0.299 4.850 4.550 0.003 0.000 0.338 47 Y C -0.654 175.176 175.900 -0.118 0.000 0.977 47 Y CA -1.466 56.533 58.100 -0.168 0.000 1.114 47 Y CB 1.489 39.783 38.460 -0.277 0.000 1.182 47 Y HN -0.067 nan 8.280 nan 0.000 0.463 48 D N 1.678 122.119 120.400 0.068 0.000 2.696 48 D HA 0.182 4.824 4.640 0.003 0.000 0.251 48 D C 0.361 176.683 176.300 0.037 0.000 1.188 48 D CA -0.164 53.851 54.000 0.025 0.000 0.876 48 D CB 2.159 42.957 40.800 -0.004 0.000 1.334 48 D HN 0.603 nan 8.370 nan 0.000 0.540 49 T N 3.004 117.576 114.554 0.030 0.000 2.607 49 T HA -0.154 4.198 4.350 0.003 0.000 0.267 49 T C 1.839 176.547 174.700 0.014 0.000 1.049 49 T CA 1.307 63.423 62.100 0.027 0.000 1.162 49 T CB 0.073 68.959 68.868 0.029 0.000 0.863 49 T HN 0.452 nan 8.240 nan 0.000 0.424 50 M N 0.505 120.105 119.600 0.000 0.000 2.394 50 M HA 0.173 4.655 4.480 0.003 0.000 0.266 50 M C 1.992 178.288 176.300 -0.008 0.000 1.098 50 M CA 1.026 56.319 55.300 -0.013 0.000 1.149 50 M CB -0.766 31.814 32.600 -0.034 0.000 1.369 50 M HN 0.145 nan 8.290 nan 0.000 0.450 51 Q N 0.192 119.992 119.800 0.000 0.000 2.356 51 Q HA 0.367 4.709 4.340 0.003 0.000 0.205 51 Q C 0.933 176.944 176.000 0.017 0.000 0.901 51 Q CA 0.638 56.445 55.803 0.006 0.000 0.938 51 Q CB 0.552 29.295 28.738 0.009 0.000 1.081 51 Q HN 0.560 nan 8.270 nan 0.000 0.517 52 G N 1.666 110.480 108.800 0.024 0.000 2.685 52 G HA2 -0.236 3.726 3.960 0.003 0.000 0.387 52 G HA3 -0.236 3.726 3.960 0.003 0.000 0.387 52 G C -0.977 173.951 174.900 0.046 0.000 1.324 52 G CA -0.862 44.258 45.100 0.034 0.000 0.878 52 G HN 0.223 nan 8.290 nan 0.000 0.527 53 R N -0.703 119.825 120.500 0.046 0.000 2.442 53 R HA 0.346 4.688 4.340 0.003 0.000 0.291 53 R C 0.212 176.519 176.300 0.011 0.000 1.069 53 R CA -0.318 55.792 56.100 0.016 0.000 1.022 53 R CB 0.437 30.753 30.300 0.027 0.000 0.976 53 R HN 0.456 nan 8.270 nan 0.000 0.443 54 F N 3.493 123.340 119.950 -0.172 0.000 2.533 54 F HA -0.010 4.519 4.527 0.003 0.000 0.378 54 F C 0.528 176.260 175.800 -0.114 0.000 1.070 54 F CA -0.213 57.710 58.000 -0.129 0.000 1.172 54 F CB 0.523 39.431 39.000 -0.153 0.000 1.085 54 F HN 0.471 nan 8.300 nan 0.000 0.552 55 T N 3.428 117.625 114.554 -0.597 0.000 2.729 55 T HA 0.671 5.023 4.350 0.003 0.000 0.296 55 T C 0.060 174.252 174.700 -0.847 0.000 0.928 55 T CA 0.109 61.901 62.100 -0.513 0.000 1.045 55 T CB 0.496 69.176 68.868 -0.312 0.000 0.902 55 T HN 1.368 nan 8.240 nan 0.000 0.500 56 G N 2.066 110.554 108.800 -0.520 0.000 2.306 56 G HA2 0.117 4.079 3.960 0.003 0.000 0.340 56 G HA3 0.117 4.079 3.960 0.003 0.000 0.340 56 G C -1.167 173.708 174.900 -0.042 0.000 1.630 56 G CA -1.126 43.755 45.100 -0.365 0.000 0.937 56 G HN 0.797 nan 8.290 nan 0.000 0.693 57 E N 0.324 120.551 120.200 0.045 0.000 2.166 57 E HA 0.407 4.759 4.350 0.003 0.000 0.279 57 E C 0.046 176.738 176.600 0.153 0.000 1.095 57 E CA -0.229 56.220 56.400 0.082 0.000 0.888 57 E CB 1.195 30.927 29.700 0.054 0.000 1.041 57 E HN 0.343 nan 8.360 nan 0.000 0.414 58 V N 5.138 125.124 119.914 0.120 0.000 2.435 58 V HA 0.314 4.436 4.120 0.003 0.000 0.290 58 V C -0.202 175.918 176.094 0.044 0.000 1.030 58 V CA -0.554 61.792 62.300 0.076 0.000 0.881 58 V CB 1.429 33.224 31.823 -0.046 0.000 0.983 58 V HN 0.663 nan 8.190 nan 0.000 0.445 59 E N 3.523 123.766 120.200 0.072 0.000 2.343 59 E HA 0.691 5.043 4.350 0.003 0.000 0.278 59 E C -1.720 174.940 176.600 0.100 0.000 0.910 59 E CA -0.947 55.492 56.400 0.065 0.000 0.757 59 E CB 2.293 32.033 29.700 0.067 0.000 1.218 59 E HN 0.252 nan 8.360 nan 0.000 0.435 60 V N 2.072 122.032 119.914 0.077 0.000 2.607 60 V HA 0.370 4.492 4.120 0.003 0.000 0.289 60 V C 0.508 176.654 176.094 0.087 0.000 1.053 60 V CA -0.425 61.938 62.300 0.106 0.000 0.996 60 V CB 1.024 32.883 31.823 0.061 0.000 0.995 60 V HN 0.630 nan 8.190 nan 0.000 0.476 61 V N 1.085 121.054 119.914 0.091 0.000 3.181 61 V HA 0.633 4.755 4.120 0.003 0.000 0.314 61 V C 0.746 176.848 176.094 0.014 0.000 1.173 61 V CA -0.425 61.897 62.300 0.037 0.000 1.052 61 V CB 1.753 33.586 31.823 0.016 0.000 1.123 61 V HN 0.622 nan 8.190 nan 0.000 0.454 62 D N 1.783 122.177 120.400 -0.011 0.000 2.077 62 D HA 0.024 4.666 4.640 0.003 0.000 0.197 62 D C 1.729 177.990 176.300 -0.065 0.000 0.983 62 D CA 2.265 56.249 54.000 -0.027 0.000 0.841 62 D CB -0.665 40.119 40.800 -0.027 0.000 0.992 62 D HN 0.942 nan 8.370 nan 0.000 0.450 63 G N -1.520 107.222 108.800 -0.097 0.000 3.352 63 G HA2 0.449 4.411 3.960 0.003 0.000 0.236 63 G HA3 0.449 4.411 3.960 0.003 0.000 0.236 63 G C 0.584 175.334 174.900 -0.251 0.000 1.324 63 G CA 0.575 45.565 45.100 -0.183 0.000 1.404 63 G HN 0.656 nan 8.290 nan 0.000 0.542 64 G N -0.374 108.320 108.800 -0.176 0.000 2.286 64 G HA2 0.407 4.369 3.960 0.003 0.000 0.118 64 G HA3 0.407 4.369 3.960 0.003 0.000 0.118 64 G C -0.517 174.359 174.900 -0.039 0.000 1.267 64 G CA -0.216 44.744 45.100 -0.233 0.000 1.171 64 G HN 1.099 nan 8.290 nan 0.000 0.465 65 F N -1.671 118.226 119.950 -0.088 0.000 2.817 65 F HA 0.874 5.403 4.527 0.003 0.000 0.317 65 F C -0.819 174.971 175.800 -0.016 0.000 1.168 65 F CA -1.457 56.509 58.000 -0.055 0.000 0.911 65 F CB 1.186 40.141 39.000 -0.075 0.000 1.337 65 F HN 0.512 nan 8.300 nan 0.000 0.464 66 R N 1.323 122.019 120.500 0.326 0.000 2.445 66 R HA 0.739 5.080 4.340 0.003 0.000 0.308 66 R C -1.796 174.689 176.300 0.308 0.000 0.961 66 R CA -1.059 55.178 56.100 0.228 0.000 0.862 66 R CB 2.366 32.747 30.300 0.134 0.000 1.144 66 R HN 0.609 nan 8.270 nan 0.000 0.447 67 V N 3.640 123.741 119.914 0.312 0.000 2.407 67 V HA 0.157 4.279 4.120 0.003 0.000 0.291 67 V C 0.224 176.472 176.094 0.256 0.000 1.018 67 V CA -0.836 61.675 62.300 0.352 0.000 0.842 67 V CB 1.253 33.397 31.823 0.535 0.000 0.996 67 V HN 0.936 nan 8.190 nan 0.000 0.426 68 N N 3.973 122.796 118.700 0.205 0.000 2.721 68 N HA -0.248 4.493 4.740 0.003 0.000 0.249 68 N C 1.185 176.754 175.510 0.098 0.000 1.072 68 N CA 0.838 53.965 53.050 0.128 0.000 0.710 68 N CB -0.740 37.818 38.487 0.119 0.000 0.993 68 N HN 1.385 nan 8.380 nan 0.000 0.547 69 G N -1.021 107.839 108.800 0.099 0.000 2.234 69 G HA2 -0.378 3.584 3.960 0.003 0.000 0.260 69 G HA3 -0.378 3.584 3.960 0.003 0.000 0.260 69 G C 0.012 174.952 174.900 0.067 0.000 0.987 69 G CA 0.714 45.857 45.100 0.072 0.000 0.625 69 G HN 0.449 nan 8.290 nan 0.000 0.532 70 K N 1.288 121.739 120.400 0.085 0.000 2.276 70 K HA 0.408 4.730 4.320 0.003 0.000 0.285 70 K C 0.263 176.900 176.600 0.060 0.000 1.062 70 K CA -0.426 55.899 56.287 0.063 0.000 0.918 70 K CB 1.446 33.985 32.500 0.064 0.000 1.055 70 K HN 0.375 nan 8.250 nan 0.000 0.477 71 E N 2.404 122.613 120.200 0.016 0.000 2.373 71 E HA 0.087 4.439 4.350 0.003 0.000 0.267 71 E C -1.002 175.541 176.600 -0.096 0.000 1.032 71 E CA -0.253 56.128 56.400 -0.032 0.000 0.889 71 E CB 0.886 30.562 29.700 -0.040 0.000 0.984 71 E HN 0.181 nan 8.360 nan 0.000 0.425 72 V N 4.829 124.592 119.914 -0.251 0.000 2.487 72 V HA 0.244 4.365 4.120 0.003 0.000 0.298 72 V C -0.325 175.481 176.094 -0.479 0.000 1.028 72 V CA -0.793 61.276 62.300 -0.386 0.000 0.860 72 V CB 1.869 33.304 31.823 -0.647 0.000 0.991 72 V HN 0.625 nan 8.190 nan 0.000 0.427 73 K N 2.639 122.853 120.400 -0.310 0.000 2.205 73 K HA 0.536 4.858 4.320 0.003 0.000 0.279 73 K C 0.108 176.426 176.600 -0.471 0.000 1.027 73 K CA -0.090 55.974 56.287 -0.372 0.000 0.932 73 K CB 1.161 33.502 32.500 -0.265 0.000 1.032 73 K HN 0.862 nan 8.250 nan 0.000 0.466 74 S N 2.536 117.893 115.700 -0.571 0.000 2.472 74 S HA 0.628 5.100 4.470 0.003 0.000 0.303 74 S C -0.615 173.637 174.600 -0.580 0.000 1.099 74 S CA -0.818 57.132 58.200 -0.416 0.000 1.077 74 S CB 0.591 63.663 63.200 -0.214 0.000 1.031 74 S HN 0.373 nan 8.310 nan 0.000 0.487 75 F N 0.453 120.382 119.950 -0.035 0.000 2.782 75 F HA 0.772 5.300 4.527 0.003 0.000 0.366 75 F C 0.561 176.340 175.800 -0.035 0.000 1.171 75 F CA -0.987 56.986 58.000 -0.046 0.000 1.064 75 F CB 1.832 40.782 39.000 -0.083 0.000 1.449 75 F HN 0.582 nan 8.300 nan 0.000 0.520 76 S N 0.372 116.176 115.700 0.173 0.000 2.548 76 S HA 0.494 4.966 4.470 0.003 0.000 0.276 76 S C -1.543 173.070 174.600 0.023 0.000 1.129 76 S CA -0.600 57.647 58.200 0.078 0.000 0.931 76 S CB 1.631 64.862 63.200 0.051 0.000 1.068 76 S HN 0.553 nan 8.310 nan 0.000 0.480 77 E N 0.921 121.138 120.200 0.027 0.000 8.699 77 E HA -0.116 4.236 4.350 0.003 0.000 0.471 77 E C -2.580 174.017 176.600 -0.006 0.000 1.169 77 E CA -0.209 56.197 56.400 0.010 0.000 2.050 77 E CB -0.834 28.860 29.700 -0.011 0.000 1.006 77 E HN 0.391 nan 8.360 nan 0.000 0.262 78 P HA -0.134 nan 4.420 nan 0.000 0.281 78 P C 0.118 177.418 177.300 -0.001 0.000 1.461 78 P CA 0.531 63.691 63.100 0.099 0.000 0.967 78 P CB 0.093 31.829 31.700 0.061 0.000 1.357 79 D N -1.296 119.110 120.400 0.010 0.000 2.377 79 D HA 0.375 5.017 4.640 0.003 0.000 0.245 79 D C 0.616 176.889 176.300 -0.046 0.000 1.196 79 D CA 0.526 54.517 54.000 -0.015 0.000 0.962 79 D CB 1.182 41.980 40.800 -0.003 0.000 1.127 79 D HN 0.472 nan 8.370 nan 0.000 0.471 80 A N 0.046 122.838 122.820 -0.046 0.000 3.163 80 A HA -0.113 4.208 4.320 0.003 0.000 0.197 80 A C 0.650 178.206 177.584 -0.046 0.000 0.841 80 A CA 0.430 52.443 52.037 -0.041 0.000 1.998 80 A CB -1.129 17.846 19.000 -0.040 0.000 0.770 80 A HN 0.488 nan 8.150 nan 0.000 0.563 85 W N 0.132 121.267 121.300 -0.276 0.000 2.534 85 W HA 0.267 4.929 4.660 0.003 0.000 0.339 85 W C 1.620 178.058 176.519 -0.135 0.000 0.961 85 W CA -0.636 56.562 57.345 -0.246 0.000 1.545 85 W CB 0.351 29.712 29.460 -0.166 0.000 1.104 85 W HN 0.050 nan 8.180 nan 0.000 0.538 86 K N 1.325 121.758 120.400 0.054 0.000 2.148 86 K HA -0.224 4.098 4.320 0.003 0.000 0.213 86 K C 0.329 176.960 176.600 0.051 0.000 1.050 86 K CA 1.947 58.259 56.287 0.042 0.000 0.932 86 K CB 0.123 32.626 32.500 0.005 0.000 0.717 86 K HN -0.068 nan 8.250 nan 0.000 0.462 91 D N 2.667 122.980 120.400 -0.146 0.000 2.269 91 D HA 0.224 4.866 4.640 0.003 0.000 0.220 91 D C 0.428 176.642 176.300 -0.143 0.000 0.962 91 D CA 1.224 55.151 54.000 -0.120 0.000 0.884 91 D CB 0.697 41.439 40.800 -0.096 0.000 1.023 91 D HN 0.225 nan 8.370 nan 0.000 0.484 92 V N 0.825 120.634 119.914 -0.175 0.000 2.888 92 V HA 0.354 4.476 4.120 0.003 0.000 0.309 92 V C -0.480 175.454 176.094 -0.268 0.000 1.114 92 V CA -1.010 61.176 62.300 -0.189 0.000 0.940 92 V CB 2.833 34.577 31.823 -0.131 0.000 1.021 92 V HN -0.223 nan 8.190 nan 0.000 0.426 93 V N 4.778 124.497 119.914 -0.325 0.000 2.481 93 V HA 0.412 4.533 4.120 0.003 0.000 0.286 93 V C -0.083 175.850 176.094 -0.269 0.000 1.042 93 V CA -0.429 61.626 62.300 -0.408 0.000 0.928 93 V CB 1.678 33.137 31.823 -0.607 0.000 0.986 93 V HN 0.650 nan 8.190 nan 0.000 0.462 94 L N 4.183 125.296 121.223 -0.184 0.000 2.270 94 L HA 0.382 4.723 4.340 0.003 0.000 0.286 94 L C 0.222 177.049 176.870 -0.073 0.000 1.059 94 L CA -0.455 54.326 54.840 -0.099 0.000 0.839 94 L CB 1.078 43.121 42.059 -0.026 0.000 1.221 94 L HN 0.681 nan 8.230 nan 0.000 0.431 95 E N 2.629 122.744 120.200 -0.141 0.000 2.217 95 E HA 0.078 4.429 4.350 0.003 0.000 0.279 95 E C -0.237 176.416 176.600 0.089 0.000 1.068 95 E CA -0.003 56.342 56.400 -0.092 0.000 0.882 95 E CB 0.793 30.363 29.700 -0.217 0.000 1.039 95 E HN 0.554 nan 8.360 nan 0.000 0.418 96 C N 3.133 122.535 119.300 0.170 0.000 3.785 96 C HA 0.093 4.555 4.460 0.003 0.000 0.312 96 C C 1.811 176.955 174.990 0.257 0.000 1.566 96 C CA 0.418 59.561 59.018 0.207 0.000 1.837 96 C CB -0.843 27.014 27.740 0.195 0.000 2.826 96 C HN 0.895 nan 8.230 nan 0.000 0.667 97 T N -1.632 113.116 114.554 0.323 0.000 2.915 97 T HA 0.124 4.476 4.350 0.003 0.000 0.269 97 T C 1.792 176.733 174.700 0.402 0.000 1.071 97 T CA 1.763 64.088 62.100 0.376 0.000 1.132 97 T CB -0.349 68.807 68.868 0.481 0.000 0.878 97 T HN 1.092 nan 8.240 nan 0.000 0.479 98 G N 0.410 109.418 108.800 0.348 0.000 2.143 98 G HA2 -0.229 3.732 3.960 0.003 0.000 0.249 98 G HA3 -0.229 3.732 3.960 0.003 0.000 0.249 98 G C 0.271 175.239 174.900 0.113 0.000 0.981 98 G CA 0.189 45.422 45.100 0.221 0.000 0.665 98 G HN 0.570 nan 8.290 nan 0.000 0.528 99 F N -0.560 119.508 119.950 0.197 0.000 2.735 99 F HA 0.458 4.987 4.527 0.003 0.000 0.308 99 F C 0.862 176.600 175.800 -0.103 0.000 1.112 99 F CA -0.456 57.573 58.000 0.048 0.000 1.235 99 F CB 0.743 39.729 39.000 -0.024 0.000 1.027 99 F HN 0.210 nan 8.300 nan 0.000 0.528 100 Y N -0.657 119.765 120.300 0.204 0.000 2.713 100 Y HA 0.113 4.665 4.550 0.003 0.000 0.269 100 Y C 1.267 177.237 175.900 0.116 0.000 1.106 100 Y CA -0.572 57.635 58.100 0.178 0.000 1.174 100 Y CB 0.010 38.632 38.460 0.269 0.000 1.186 100 Y HN -0.067 nan 8.280 nan 0.000 0.555 101 T N -2.142 112.498 114.554 0.142 0.000 4.210 101 T HA 0.216 4.567 4.350 0.003 0.000 0.229 101 T C -0.430 174.309 174.700 0.064 0.000 0.813 101 T CA 0.111 62.261 62.100 0.084 0.000 0.888 101 T CB -0.471 68.400 68.868 0.005 0.000 1.327 101 T HN 0.282 nan 8.240 nan 0.000 0.739 102 D N -0.550 119.913 120.400 0.105 0.000 2.685 102 D HA 0.226 4.867 4.640 0.003 0.000 0.236 102 D C 0.490 176.861 176.300 0.118 0.000 1.233 102 D CA -0.773 53.278 54.000 0.084 0.000 0.760 102 D CB 1.545 42.377 40.800 0.053 0.000 1.410 102 D HN 0.054 nan 8.370 nan 0.000 0.439 103 K N 1.200 121.655 120.400 0.092 0.000 2.031 103 K HA -0.002 4.320 4.320 0.003 0.000 0.205 103 K C 0.690 177.355 176.600 0.108 0.000 1.049 103 K CA 2.247 58.592 56.287 0.097 0.000 0.939 103 K CB -0.154 32.389 32.500 0.071 0.000 0.717 103 K HN 0.432 nan 8.250 nan 0.000 0.438 104 D N -0.019 120.434 120.400 0.088 0.000 2.277 104 D HA -0.051 4.591 4.640 0.003 0.000 0.208 104 D C 1.534 177.897 176.300 0.106 0.000 0.962 104 D CA 0.793 54.843 54.000 0.083 0.000 0.865 104 D CB 0.104 40.938 40.800 0.057 0.000 0.939 104 D HN 0.233 nan 8.370 nan 0.000 0.510 105 K N 0.527 121.001 120.400 0.122 0.000 2.025 105 K HA 0.035 4.357 4.320 0.003 0.000 0.207 105 K C 1.828 178.646 176.600 0.363 0.000 1.049 105 K CA 1.074 57.453 56.287 0.153 0.000 0.933 105 K CB 0.003 32.555 32.500 0.087 0.000 0.714 105 K HN 0.097 nan 8.250 nan 0.000 0.438 106 A N 0.263 123.304 122.820 0.368 0.000 2.238 106 A HA -0.053 4.269 4.320 0.003 0.000 0.208 106 A C 1.636 179.396 177.584 0.293 0.000 1.177 106 A CA 0.473 52.764 52.037 0.423 0.000 0.804 106 A CB -0.122 19.079 19.000 0.336 0.000 0.823 106 A HN 0.288 nan 8.150 nan 0.000 0.482 107 Q N -0.180 119.742 119.800 0.203 0.000 2.482 107 Q HA 0.188 4.530 4.340 0.003 0.000 0.209 107 Q C 1.571 177.648 176.000 0.128 0.000 0.961 107 Q CA 1.185 57.074 55.803 0.143 0.000 0.945 107 Q CB -0.500 28.299 28.738 0.103 0.000 1.012 107 Q HN 0.543 nan 8.270 nan 0.000 0.515 108 A N -0.766 122.132 122.820 0.130 0.000 1.935 108 A HA -0.095 4.227 4.320 0.003 0.000 0.214 108 A C 1.579 179.179 177.584 0.028 0.000 1.178 108 A CA 0.986 53.054 52.037 0.052 0.000 0.640 108 A CB -0.627 18.406 19.000 0.055 0.000 0.825 108 A HN 0.538 nan 8.150 nan 0.000 0.447 109 H N -0.246 118.919 119.070 0.157 0.000 2.423 109 H HA -0.072 4.486 4.556 0.003 0.000 0.297 109 H C 1.957 177.402 175.328 0.196 0.000 1.075 109 H CA 1.358 57.572 56.048 0.276 0.000 1.342 109 H CB -0.132 29.749 29.762 0.199 0.000 1.395 109 H HN 0.325 nan 8.280 nan 0.000 0.530 110 I N 1.538 122.247 120.570 0.231 0.000 2.090 110 I HA -0.223 3.949 4.170 0.003 0.000 0.236 110 I C 2.264 178.450 176.117 0.116 0.000 1.064 110 I CA 1.156 62.538 61.300 0.136 0.000 1.324 110 I CB -1.176 36.885 38.000 0.101 0.000 1.044 110 I HN 0.210 nan 8.210 nan 0.000 0.399 111 E N 1.045 121.303 120.200 0.096 0.000 2.114 111 E HA -0.237 4.115 4.350 0.003 0.000 0.199 111 E C 2.156 178.804 176.600 0.079 0.000 1.008 111 E CA 1.738 58.179 56.400 0.068 0.000 0.810 111 E CB -0.305 29.422 29.700 0.046 0.000 0.739 111 E HN 0.540 nan 8.360 nan 0.000 0.456 112 A N -0.432 122.459 122.820 0.118 0.000 2.121 112 A HA 0.079 4.401 4.320 0.003 0.000 0.218 112 A C 1.902 179.622 177.584 0.228 0.000 1.154 112 A CA 1.547 53.667 52.037 0.138 0.000 0.679 112 A CB -0.196 18.874 19.000 0.117 0.000 0.795 112 A HN 0.428 nan 8.150 nan 0.000 0.458 113 G N -2.650 106.273 108.800 0.205 0.000 3.006 113 G HA2 0.260 4.222 3.960 0.003 0.000 0.195 113 G HA3 0.260 4.222 3.960 0.003 0.000 0.195 113 G C 0.430 175.367 174.900 0.061 0.000 1.034 113 G CA -0.009 45.175 45.100 0.139 0.000 0.807 113 G HN 1.375 nan 8.290 nan 0.000 0.469 114 A N 0.949 123.784 122.820 0.024 0.000 2.388 114 A HA 0.691 5.012 4.320 0.003 0.000 0.257 114 A C 1.266 178.804 177.584 -0.076 0.000 1.095 114 A CA 0.921 52.876 52.037 -0.137 0.000 0.791 114 A CB 0.507 19.267 19.000 -0.399 0.000 1.029 114 A HN 0.375 nan 8.150 nan 0.000 0.489 115 K N 1.000 121.346 120.400 -0.089 0.000 1.985 115 K HA -0.103 4.219 4.320 0.003 0.000 0.210 115 K C 0.133 176.703 176.600 -0.049 0.000 1.047 115 K CA 1.428 57.682 56.287 -0.056 0.000 0.932 115 K CB -0.124 32.340 32.500 -0.060 0.000 0.716 115 K HN 0.652 nan 8.250 nan 0.000 0.439 116 K N 0.595 120.947 120.400 -0.080 0.000 2.375 116 K HA 0.383 4.705 4.320 0.003 0.000 0.249 116 K C -1.369 175.167 176.600 -0.106 0.000 0.942 116 K CA -0.682 55.566 56.287 -0.065 0.000 0.806 116 K CB 2.915 35.383 32.500 -0.053 0.000 1.227 116 K HN -0.220 nan 8.250 nan 0.000 0.430 117 V N 2.764 122.628 119.914 -0.083 0.000 2.417 117 V HA 0.343 4.464 4.120 0.003 0.000 0.291 117 V C -0.884 175.158 176.094 -0.087 0.000 1.024 117 V CA -0.970 61.245 62.300 -0.142 0.000 0.861 117 V CB 1.318 33.053 31.823 -0.147 0.000 0.985 117 V HN 0.528 nan 8.190 nan 0.000 0.436 118 L N 6.654 127.815 121.223 -0.104 0.000 2.264 118 L HA 0.579 4.921 4.340 0.003 0.000 0.287 118 L C -0.283 176.565 176.870 -0.037 0.000 1.039 118 L CA 0.095 54.907 54.840 -0.048 0.000 0.829 118 L CB 0.635 42.668 42.059 -0.043 0.000 1.211 118 L HN 0.549 nan 8.230 nan 0.000 0.427 119 I N 4.015 124.594 120.570 0.014 0.000 2.379 119 I HA 0.119 4.291 4.170 0.003 0.000 0.290 119 I C 1.030 177.217 176.117 0.117 0.000 1.063 119 I CA -0.004 61.335 61.300 0.064 0.000 1.351 119 I CB 1.007 39.069 38.000 0.104 0.000 1.410 119 I HN 0.770 nan 8.210 nan 0.000 0.505 120 S N 5.197 120.984 115.700 0.144 0.000 3.033 120 S HA 0.572 5.044 4.470 0.003 0.000 0.258 120 S C 0.169 174.973 174.600 0.340 0.000 1.207 120 S CA -0.236 58.118 58.200 0.256 0.000 1.248 120 S CB -0.422 62.917 63.200 0.233 0.000 0.932 120 S HN 0.770 nan 8.310 nan 0.000 0.472 121 A N 0.825 123.795 122.820 0.250 0.000 2.566 121 A HA 0.765 5.087 4.320 0.003 0.000 0.290 121 A C -3.342 174.315 177.584 0.120 0.000 1.071 121 A CA -1.627 50.505 52.037 0.158 0.000 0.658 121 A CB 0.235 19.308 19.000 0.122 0.000 1.285 121 A HN 0.316 nan 8.150 nan 0.000 0.427 122 P HA 0.487 nan 4.420 nan 0.000 0.271 122 P C -0.545 176.790 177.300 0.059 0.000 1.218 122 P CA 0.275 63.410 63.100 0.057 0.000 0.780 122 P CB 1.128 32.843 31.700 0.026 0.000 0.901 123 A N 1.458 124.315 122.820 0.062 0.000 2.475 123 A HA 0.699 5.021 4.320 0.003 0.000 0.301 123 A C -0.047 177.567 177.584 0.050 0.000 1.059 123 A CA -0.426 51.649 52.037 0.064 0.000 0.710 123 A CB 0.905 19.959 19.000 0.089 0.000 1.288 123 A HN 0.537 nan 8.150 nan 0.000 0.408 124 T N -0.640 113.940 114.554 0.044 0.000 2.847 124 T HA 0.769 5.121 4.350 0.003 0.000 0.279 124 T C 0.742 175.469 174.700 0.044 0.000 0.984 124 T CA 0.425 62.547 62.100 0.036 0.000 0.988 124 T CB 1.133 70.016 68.868 0.025 0.000 1.040 124 T HN 2.697 nan 8.240 nan 0.000 0.528 125 G N 0.827 109.649 108.800 0.036 0.000 2.610 125 G HA2 -0.053 3.909 3.960 0.003 0.000 0.304 125 G HA3 -0.053 3.909 3.960 0.003 0.000 0.304 125 G C -0.757 174.165 174.900 0.037 0.000 1.309 125 G CA -0.187 44.936 45.100 0.038 0.000 0.906 125 G HN 1.079 nan 8.290 nan 0.000 0.521 126 D N 0.572 120.994 120.400 0.037 0.000 2.619 126 D HA 0.486 5.128 4.640 0.003 0.000 0.224 126 D C 0.320 176.642 176.300 0.038 0.000 1.133 126 D CA -0.170 53.850 54.000 0.033 0.000 1.017 126 D CB -0.646 40.171 40.800 0.029 0.000 1.077 126 D HN 0.799 nan 8.370 nan 0.000 0.503 127 L N -0.593 120.654 121.223 0.041 0.000 2.350 127 L HA 0.620 4.962 4.340 0.003 0.000 0.260 127 L C -0.111 176.784 176.870 0.042 0.000 1.015 127 L CA -1.248 53.619 54.840 0.044 0.000 0.821 127 L CB 0.856 42.948 42.059 0.055 0.000 1.370 127 L HN -0.206 nan 8.230 nan 0.000 0.416 128 K N 0.131 120.557 120.400 0.043 0.000 2.326 128 K HA 0.529 4.851 4.320 0.003 0.000 0.275 128 K C -0.553 176.078 176.600 0.052 0.000 1.018 128 K CA -0.252 56.061 56.287 0.043 0.000 0.962 128 K CB 0.637 33.164 32.500 0.045 0.000 0.953 128 K HN 0.695 nan 8.250 nan 0.000 0.475 129 T N 3.674 118.256 114.554 0.047 0.000 2.758 129 T HA 0.392 4.744 4.350 0.003 0.000 0.285 129 T C -0.294 174.441 174.700 0.058 0.000 0.981 129 T CA -0.632 61.502 62.100 0.057 0.000 0.965 129 T CB 0.455 69.352 68.868 0.048 0.000 0.927 129 T HN 0.259 nan 8.240 nan 0.000 0.448 130 I N 3.906 124.524 120.570 0.079 0.000 2.436 130 I HA 0.406 4.578 4.170 0.003 0.000 0.289 130 I C -0.293 175.887 176.117 0.105 0.000 1.010 130 I CA -0.965 60.387 61.300 0.088 0.000 1.098 130 I CB 1.675 39.745 38.000 0.117 0.000 1.266 130 I HN 0.303 nan 8.210 nan 0.000 0.434 131 V N 6.865 126.831 119.914 0.087 0.000 2.347 131 V HA 0.300 4.422 4.120 0.003 0.000 0.280 131 V C -0.076 176.087 176.094 0.115 0.000 1.021 131 V CA -0.745 61.616 62.300 0.102 0.000 0.847 131 V CB 1.613 33.468 31.823 0.053 0.000 0.990 131 V HN 0.499 nan 8.190 nan 0.000 0.444 132 F N 4.818 124.759 119.950 -0.015 0.000 2.518 132 F HA 0.196 4.725 4.527 0.002 0.000 0.359 132 F C 1.371 177.143 175.800 -0.046 0.000 1.118 132 F CA 0.816 58.755 58.000 -0.101 0.000 1.287 132 F CB 0.012 38.892 39.000 -0.200 0.000 1.132 132 F HN 0.808 nan 8.300 nan 0.000 0.587 133 N N 1.837 120.192 118.700 -0.575 0.000 2.778 133 N HA -0.249 4.493 4.740 0.003 0.000 0.249 133 N C 0.374 175.844 175.510 -0.066 0.000 1.069 133 N CA 1.039 53.968 53.050 -0.201 0.000 0.831 133 N CB -0.794 37.673 38.487 -0.033 0.000 1.142 133 N HN 0.718 nan 8.380 nan 0.000 0.573 134 T N -1.101 113.420 114.554 -0.054 0.000 3.098 134 T HA 0.074 4.426 4.350 0.003 0.000 0.246 134 T C 0.930 175.569 174.700 -0.102 0.000 0.983 134 T CA 0.764 62.817 62.100 -0.078 0.000 1.094 134 T CB 0.182 69.007 68.868 -0.072 0.000 1.035 134 T HN 0.449 nan 8.240 nan 0.000 0.456 135 N N 1.323 119.971 118.700 -0.086 0.000 2.471 135 N HA -0.012 4.730 4.740 0.003 0.000 0.270 135 N C 0.798 176.221 175.510 -0.144 0.000 1.490 135 N CA -0.217 52.758 53.050 -0.125 0.000 0.850 135 N CB -0.582 37.865 38.487 -0.067 0.000 1.411 135 N HN 0.510 nan 8.380 nan 0.000 0.488 136 H N 0.801 119.690 119.070 -0.300 0.000 2.462 136 H HA -0.029 4.529 4.556 0.003 0.000 0.292 136 H C 1.055 176.215 175.328 -0.280 0.000 1.049 136 H CA 1.037 56.884 56.048 -0.335 0.000 1.334 136 H CB -0.120 29.266 29.762 -0.628 0.000 1.404 136 H HN 0.420 nan 8.280 nan 0.000 0.544 137 Q N 1.224 120.545 119.800 -0.799 0.000 2.508 137 Q HA -0.083 4.258 4.340 0.003 0.000 0.214 137 Q C 1.073 177.006 176.000 -0.111 0.000 0.979 137 Q CA 0.885 56.458 55.803 -0.383 0.000 0.911 137 Q CB -0.250 28.224 28.738 -0.440 0.000 0.969 137 Q HN 0.625 nan 8.270 nan 0.000 0.504 138 E N 0.851 120.993 120.200 -0.097 0.000 2.347 138 E HA 0.036 4.388 4.350 0.003 0.000 0.196 138 E C 0.015 176.641 176.600 0.044 0.000 1.008 138 E CA 0.041 56.428 56.400 -0.021 0.000 0.852 138 E CB 0.122 29.807 29.700 -0.025 0.000 0.783 138 E HN 0.374 nan 8.360 nan 0.000 0.505 139 L N 1.925 123.219 121.223 0.118 0.000 2.319 139 L HA 0.037 4.379 4.340 0.003 0.000 0.280 139 L C 0.658 177.608 176.870 0.134 0.000 1.099 139 L CA -0.349 54.590 54.840 0.165 0.000 0.828 139 L CB 0.712 42.942 42.059 0.286 0.000 1.150 139 L HN 0.052 nan 8.230 nan 0.000 0.442 140 D N 0.206 120.645 120.400 0.066 0.000 2.417 140 D HA 0.148 4.790 4.640 0.003 0.000 0.207 140 D C 1.233 177.533 176.300 0.001 0.000 1.075 140 D CA 0.504 54.522 54.000 0.029 0.000 0.851 140 D CB 0.808 41.619 40.800 0.019 0.000 0.976 140 D HN 0.645 nan 8.370 nan 0.000 0.505 141 G N 0.163 108.964 108.800 0.001 0.000 2.195 141 G HA2 -0.314 3.648 3.960 0.003 0.000 0.224 141 G HA3 -0.314 3.648 3.960 0.003 0.000 0.224 141 G C 1.115 176.008 174.900 -0.011 0.000 0.990 141 G CA 0.579 45.666 45.100 -0.021 0.000 0.639 141 G HN 0.733 nan 8.290 nan 0.000 0.514 142 S N -0.306 115.395 115.700 0.001 0.000 2.535 142 S HA 0.409 4.881 4.470 0.003 0.000 0.214 142 S C 0.515 175.121 174.600 0.010 0.000 0.980 142 S CA 0.682 58.884 58.200 0.003 0.000 0.907 142 S CB 0.513 63.716 63.200 0.005 0.000 0.790 142 S HN 0.441 nan 8.310 nan 0.000 0.510 143 E N 2.274 122.483 120.200 0.016 0.000 2.373 143 E HA 0.284 4.636 4.350 0.003 0.000 0.267 143 E C 1.273 177.883 176.600 0.018 0.000 1.032 143 E CA 0.522 56.936 56.400 0.023 0.000 0.889 143 E CB 1.000 30.720 29.700 0.034 0.000 0.984 143 E HN 0.467 nan 8.360 nan 0.000 0.425 144 T N -1.526 113.041 114.554 0.023 0.000 3.004 144 T HA 0.130 4.482 4.350 0.003 0.000 0.243 144 T C 0.642 175.358 174.700 0.026 0.000 1.020 144 T CA -0.112 62.001 62.100 0.022 0.000 1.145 144 T CB 0.269 69.156 68.868 0.031 0.000 0.876 144 T HN 0.159 nan 8.240 nan 0.000 0.449 145 V N 2.220 122.158 119.914 0.040 0.000 2.448 145 V HA 0.710 4.832 4.120 0.003 0.000 0.295 145 V C -0.839 175.283 176.094 0.047 0.000 1.025 145 V CA -0.880 61.449 62.300 0.048 0.000 0.859 145 V CB 1.790 33.658 31.823 0.075 0.000 0.988 145 V HN 0.308 nan 8.190 nan 0.000 0.431 146 V N 2.898 122.838 119.914 0.043 0.000 2.686 146 V HA 0.497 4.619 4.120 0.003 0.000 0.306 146 V C 0.003 176.133 176.094 0.060 0.000 1.065 146 V CA -0.493 61.838 62.300 0.053 0.000 0.894 146 V CB 2.266 34.122 31.823 0.055 0.000 1.004 146 V HN 0.874 nan 8.190 nan 0.000 0.424 147 S N 2.680 118.424 115.700 0.072 0.000 2.537 147 S HA 0.485 4.957 4.470 0.003 0.000 0.275 147 S C 1.090 175.749 174.600 0.099 0.000 1.272 147 S CA 0.257 58.510 58.200 0.088 0.000 1.050 147 S CB 1.234 64.486 63.200 0.087 0.000 0.961 147 S HN 1.124 nan 8.310 nan 0.000 0.496 148 G N 2.748 111.622 108.800 0.123 0.000 3.314 148 G HA2 0.515 4.476 3.960 0.003 0.000 0.238 148 G HA3 0.515 4.476 3.960 0.003 0.000 0.238 148 G C 0.713 175.756 174.900 0.238 0.000 1.184 148 G CA 0.368 45.549 45.100 0.135 0.000 0.806 148 G HN 1.561 nan 8.290 nan 0.000 0.536 149 A N -0.400 122.539 122.820 0.199 0.000 6.226 149 A HA 0.085 4.406 4.320 0.003 0.000 0.254 149 A C 0.895 178.594 177.584 0.193 0.000 2.160 149 A CA 0.754 52.895 52.037 0.173 0.000 0.705 149 A CB -1.613 17.474 19.000 0.145 0.000 1.036 149 A HN 1.940 nan 8.150 nan 0.000 0.366 150 S N -1.703 114.020 115.700 0.038 0.000 2.767 150 S HA 0.561 5.033 4.470 0.003 0.000 0.300 150 S C 1.516 175.889 174.600 -0.378 0.000 1.123 150 S CA 0.303 58.365 58.200 -0.231 0.000 0.992 150 S CB 0.855 63.978 63.200 -0.128 0.000 1.138 150 S HN 2.445 nan 8.310 nan 0.000 0.550 151 C N -0.173 118.775 119.300 -0.586 0.000 2.436 151 C HA -0.001 4.461 4.460 0.003 0.000 0.277 151 C C 2.579 177.477 174.990 -0.153 0.000 1.241 151 C CA 1.368 60.264 59.018 -0.204 0.000 1.721 151 C CB -2.284 25.489 27.740 0.055 0.000 2.043 151 C HN 0.884 nan 8.230 nan 0.000 0.472 152 T N 1.607 116.103 114.554 -0.096 0.000 2.720 152 T HA -0.140 4.212 4.350 0.003 0.000 0.268 152 T C 1.826 176.385 174.700 -0.236 0.000 1.037 152 T CA 2.482 64.437 62.100 -0.242 0.000 1.144 152 T CB -0.783 68.103 68.868 0.030 0.000 0.864 152 T HN 0.749 nan 8.240 nan 0.000 0.444 153 T N 2.446 116.930 114.554 -0.118 0.000 2.746 153 T HA -0.093 4.259 4.350 0.003 0.000 0.267 153 T C 1.949 176.607 174.700 -0.070 0.000 1.039 153 T CA 0.903 62.961 62.100 -0.070 0.000 1.142 153 T CB -0.340 68.518 68.868 -0.017 0.000 0.866 153 T HN 0.415 nan 8.240 nan 0.000 0.444 154 N N 1.246 119.926 118.700 -0.033 0.000 2.309 154 N HA -0.085 4.656 4.740 0.003 0.000 0.182 154 N C 2.218 177.683 175.510 -0.075 0.000 1.018 154 N CA 1.432 54.490 53.050 0.014 0.000 0.876 154 N CB -0.155 38.431 38.487 0.164 0.000 0.972 154 N HN 0.529 nan 8.380 nan 0.000 0.434 155 S N 0.520 116.057 115.700 -0.273 0.000 2.414 155 S HA -0.043 4.429 4.470 0.003 0.000 0.227 155 S C 1.900 176.397 174.600 -0.171 0.000 1.022 155 S CA 0.325 58.338 58.200 -0.312 0.000 0.958 155 S CB -0.138 62.511 63.200 -0.919 0.000 0.797 155 S HN 0.199 nan 8.310 nan 0.000 0.493 156 L N 1.465 122.584 121.223 -0.173 0.000 2.253 156 L HA 0.508 4.850 4.340 0.003 0.000 0.205 156 L C 2.586 179.388 176.870 -0.114 0.000 1.078 156 L CA 1.264 56.039 54.840 -0.109 0.000 0.805 156 L CB -1.094 40.911 42.059 -0.090 0.000 0.963 156 L HN 0.282 nan 8.230 nan 0.000 0.459 157 A N 1.185 123.932 122.820 -0.121 0.000 1.892 157 A HA -0.117 4.205 4.320 0.003 0.000 0.218 157 A C -0.088 177.364 177.584 -0.220 0.000 1.188 157 A CA 2.145 54.105 52.037 -0.128 0.000 0.631 157 A CB -2.218 16.729 19.000 -0.089 0.000 0.822 157 A HN 0.499 nan 8.150 nan 0.000 0.447 158 P HA -0.054 nan 4.420 nan 0.000 0.219 158 P C 1.594 178.475 177.300 -0.698 0.000 1.150 158 P CA 1.248 63.943 63.100 -0.676 0.000 0.814 158 P CB -0.228 30.735 31.700 -1.228 0.000 0.787 159 V N 1.071 120.696 119.914 -0.482 0.000 2.307 159 V HA -0.197 3.924 4.120 0.003 0.000 0.245 159 V C 2.811 178.873 176.094 -0.053 0.000 1.045 159 V CA 2.272 64.499 62.300 -0.122 0.000 1.024 159 V CB -1.781 30.102 31.823 0.100 0.000 0.651 159 V HN 0.091 nan 8.190 nan 0.000 0.449 160 A N -0.122 122.657 122.820 -0.068 0.000 1.933 160 A HA -0.272 4.050 4.320 0.003 0.000 0.218 160 A C 2.307 179.866 177.584 -0.042 0.000 1.175 160 A CA 2.248 54.264 52.037 -0.034 0.000 0.628 160 A CB -0.480 18.497 19.000 -0.039 0.000 0.814 160 A HN 0.551 nan 8.150 nan 0.000 0.444 161 K N -0.359 119.988 120.400 -0.089 0.000 2.026 161 K HA -0.086 4.236 4.320 0.003 0.000 0.208 161 K C 1.788 178.354 176.600 -0.056 0.000 1.048 161 K CA 1.620 57.859 56.287 -0.080 0.000 0.929 161 K CB -0.296 32.136 32.500 -0.113 0.000 0.713 161 K HN 0.197 nan 8.250 nan 0.000 0.439 162 V N 1.750 121.633 119.914 -0.051 0.000 2.261 162 V HA -0.279 3.843 4.120 0.003 0.000 0.246 162 V C 2.334 178.455 176.094 0.045 0.000 1.047 162 V CA 1.860 64.154 62.300 -0.010 0.000 1.015 162 V CB -0.473 31.371 31.823 0.035 0.000 0.642 162 V HN 0.330 nan 8.190 nan 0.000 0.446 163 L N 0.286 121.580 121.223 0.119 0.000 2.021 163 L HA -0.274 4.068 4.340 0.003 0.000 0.215 163 L C 2.448 179.419 176.870 0.169 0.000 1.074 163 L CA 2.378 57.364 54.840 0.243 0.000 0.760 163 L CB -0.853 41.299 42.059 0.154 0.000 0.889 163 L HN 0.447 nan 8.230 nan 0.000 0.433 164 N N -0.139 118.598 118.700 0.062 0.000 2.080 164 N HA -0.191 4.551 4.740 0.003 0.000 0.189 164 N C 1.501 176.999 175.510 -0.020 0.000 1.036 164 N CA 1.573 54.637 53.050 0.024 0.000 0.846 164 N CB -0.041 38.446 38.487 -0.000 0.000 1.015 164 N HN 0.177 nan 8.380 nan 0.000 0.423 165 D N -0.147 120.220 120.400 -0.055 0.000 2.123 165 D HA -0.116 4.526 4.640 0.003 0.000 0.196 165 D C 0.987 177.184 176.300 -0.172 0.000 0.992 165 D CA 1.185 55.126 54.000 -0.097 0.000 0.833 165 D CB -0.303 40.438 40.800 -0.098 0.000 0.954 165 D HN 0.401 nan 8.370 nan 0.000 0.455 166 D N -1.650 118.575 120.400 -0.290 0.000 2.277 166 D HA 0.052 4.693 4.640 0.003 0.000 0.209 166 D C 1.094 176.913 176.300 -0.803 0.000 0.970 166 D CA 0.445 54.060 54.000 -0.642 0.000 0.874 166 D CB 0.086 40.295 40.800 -0.985 0.000 0.982 166 D HN 0.246 nan 8.370 nan 0.000 0.504 167 F N -0.551 119.390 119.950 -0.016 0.000 2.831 167 F HA 0.393 4.923 4.527 0.005 0.000 0.334 167 F C 0.910 176.705 175.800 -0.009 0.000 1.071 167 F CA -0.075 57.919 58.000 -0.010 0.000 1.172 167 F CB 0.660 39.657 39.000 -0.005 0.000 1.054 167 F HN -0.115 nan 8.300 nan 0.000 0.572 168 G N 2.481 111.346 108.800 0.108 0.000 3.450 168 G HA2 -0.127 3.834 3.960 0.003 0.000 0.668 168 G HA3 -0.127 3.834 3.960 0.003 0.000 0.668 168 G C -1.152 173.797 174.900 0.081 0.000 0.941 168 G CA -0.792 44.348 45.100 0.067 0.000 0.766 168 G HN 0.219 nan 8.290 nan 0.000 0.451 169 L N 4.448 125.704 121.223 0.056 0.000 2.260 169 L HA 0.635 4.977 4.340 0.003 0.000 0.289 169 L C 1.121 178.008 176.870 0.029 0.000 1.057 169 L CA -0.063 54.805 54.840 0.047 0.000 0.811 169 L CB 1.463 43.545 42.059 0.038 0.000 1.184 169 L HN 0.430 nan 8.230 nan 0.000 0.429 170 V N 4.045 123.975 119.914 0.026 0.000 2.374 170 V HA 0.113 4.235 4.120 0.003 0.000 0.241 170 V C 0.590 176.691 176.094 0.011 0.000 1.034 170 V CA 1.303 63.613 62.300 0.017 0.000 1.037 170 V CB -0.493 31.340 31.823 0.016 0.000 0.682 170 V HN 0.920 nan 8.190 nan 0.000 0.463 171 E N -1.157 119.049 120.200 0.011 0.000 2.407 171 E HA 0.615 4.967 4.350 0.003 0.000 0.279 171 E C -0.688 175.916 176.600 0.006 0.000 1.012 171 E CA -0.579 55.825 56.400 0.006 0.000 0.800 171 E CB 2.050 31.753 29.700 0.004 0.000 1.276 171 E HN 0.204 nan 8.360 nan 0.000 0.452 172 G N 0.844 109.646 108.800 0.004 0.000 2.742 172 G HA2 0.535 4.497 3.960 0.003 0.000 0.296 172 G HA3 0.535 4.497 3.960 0.003 0.000 0.296 172 G C -1.611 173.290 174.900 0.001 0.000 1.436 172 G CA -0.847 44.255 45.100 0.003 0.000 0.928 172 G HN 0.353 nan 8.290 nan 0.000 0.520 173 L N 1.570 122.793 121.223 -0.001 0.000 2.346 173 L HA 0.709 5.051 4.340 0.003 0.000 0.274 173 L C 0.056 176.924 176.870 -0.003 0.000 1.007 173 L CA -0.834 54.005 54.840 -0.002 0.000 0.818 173 L CB 2.299 44.356 42.059 -0.003 0.000 1.284 173 L HN 0.563 nan 8.230 nan 0.000 0.424 174 M N 2.148 121.747 119.600 -0.002 0.000 2.456 174 M HA 0.550 5.032 4.480 0.003 0.000 0.324 174 M C -1.394 174.907 176.300 0.001 0.000 1.124 174 M CA -0.093 55.206 55.300 -0.002 0.000 0.959 174 M CB 2.137 34.737 32.600 -0.001 0.000 1.692 174 M HN 0.501 nan 8.290 nan 0.000 0.444 175 T N 2.237 116.790 114.554 -0.001 0.000 2.841 175 T HA 0.343 4.695 4.350 0.003 0.000 0.285 175 T C -0.805 173.908 174.700 0.021 0.000 0.991 175 T CA -0.423 61.682 62.100 0.008 0.000 0.966 175 T CB 1.603 70.471 68.868 -0.001 0.000 0.962 175 T HN 0.702 nan 8.240 nan 0.000 0.438 176 T N 3.264 117.854 114.554 0.059 0.000 2.743 176 T HA 0.517 4.868 4.350 0.003 0.000 0.292 176 T C -0.255 174.510 174.700 0.109 0.000 0.972 176 T CA -0.626 61.541 62.100 0.111 0.000 0.967 176 T CB -0.296 68.704 68.868 0.221 0.000 0.926 176 T HN 0.341 nan 8.240 nan 0.000 0.459 177 I N 6.830 127.435 120.570 0.057 0.000 2.294 177 I HA 0.278 4.450 4.170 0.003 0.000 0.295 177 I C 0.519 176.668 176.117 0.054 0.000 1.098 177 I CA -0.278 61.051 61.300 0.048 0.000 1.277 177 I CB 0.037 38.034 38.000 -0.004 0.000 1.434 177 I HN 0.540 nan 8.210 nan 0.000 0.498 178 H N 5.597 124.673 119.070 0.010 0.000 2.469 178 H HA 0.676 5.234 4.556 0.003 0.000 0.342 178 H C -0.367 174.954 175.328 -0.012 0.000 1.115 178 H CA -0.869 55.172 56.048 -0.011 0.000 1.204 178 H CB 1.858 31.642 29.762 0.037 0.000 1.492 178 H HN 0.627 nan 8.280 nan 0.000 0.499 179 A N 4.342 127.182 122.820 0.033 0.000 2.507 179 A HA 0.117 4.439 4.320 0.003 0.000 0.235 179 A C -0.472 177.235 177.584 0.206 0.000 1.070 179 A CA -0.125 51.930 52.037 0.030 0.000 0.768 179 A CB -0.480 18.425 19.000 -0.158 0.000 1.011 179 A HN 0.686 nan 8.150 nan 0.000 0.502 180 Y N 0.528 120.904 120.300 0.126 0.000 2.397 180 Y HA 0.521 5.073 4.550 0.003 0.000 0.335 180 Y C 0.692 176.650 175.900 0.097 0.000 1.213 180 Y CA -0.348 57.809 58.100 0.093 0.000 1.391 180 Y CB 0.022 38.516 38.460 0.057 0.000 1.293 180 Y HN 0.738 nan 8.280 nan 0.000 0.557 181 T N -1.072 113.623 114.554 0.234 0.000 2.927 181 T HA 0.532 4.884 4.350 0.003 0.000 0.286 181 T C 1.094 175.915 174.700 0.203 0.000 1.040 181 T CA -0.534 61.661 62.100 0.159 0.000 1.010 181 T CB 1.271 70.200 68.868 0.102 0.000 1.177 181 T HN 0.893 nan 8.240 nan 0.000 0.546 182 G N 0.040 108.932 108.800 0.153 0.000 2.534 182 G HA2 -0.038 3.924 3.960 0.003 0.000 0.217 182 G HA3 -0.038 3.924 3.960 0.003 0.000 0.217 182 G C 0.959 175.942 174.900 0.139 0.000 1.128 182 G CA 0.660 45.849 45.100 0.149 0.000 0.784 182 G HN 0.939 nan 8.290 nan 0.000 0.542 183 D N -0.268 120.218 120.400 0.144 0.000 2.328 183 D HA 0.025 4.667 4.640 0.003 0.000 0.221 183 D C 0.685 177.108 176.300 0.205 0.000 1.072 183 D CA -0.054 54.036 54.000 0.150 0.000 0.850 183 D CB 0.125 41.020 40.800 0.157 0.000 0.922 183 D HN 0.276 nan 8.370 nan 0.000 0.516 184 Q N 0.173 120.081 119.800 0.180 0.000 2.212 184 Q HA 0.296 4.637 4.340 0.003 0.000 0.238 184 Q C -0.399 175.672 176.000 0.119 0.000 0.955 184 Q CA -0.691 55.211 55.803 0.165 0.000 0.906 184 Q CB 1.101 29.915 28.738 0.126 0.000 1.215 184 Q HN 0.007 nan 8.270 nan 0.000 0.478 185 N N -0.167 118.588 118.700 0.092 0.000 2.487 185 N HA 0.181 4.923 4.740 0.003 0.000 0.292 185 N C 0.242 175.749 175.510 -0.005 0.000 1.108 185 N CA -0.106 52.976 53.050 0.053 0.000 0.956 185 N CB 1.572 40.098 38.487 0.065 0.000 1.176 185 N HN 0.484 nan 8.380 nan 0.000 0.484 186 T N 0.457 115.006 114.554 -0.008 0.000 2.668 186 T HA -0.050 4.302 4.350 0.003 0.000 0.262 186 T C 0.604 175.278 174.700 -0.044 0.000 1.045 186 T CA 1.239 63.318 62.100 -0.036 0.000 1.152 186 T CB 0.042 68.904 68.868 -0.010 0.000 0.864 186 T HN 0.379 nan 8.240 nan 0.000 0.419 187 Q N 1.291 121.079 119.800 -0.020 0.000 2.297 187 Q HA 0.292 4.633 4.340 0.003 0.000 0.268 187 Q C -1.018 174.979 176.000 -0.006 0.000 1.045 187 Q CA -0.662 55.131 55.803 -0.018 0.000 0.861 187 Q CB 0.958 29.690 28.738 -0.010 0.000 1.344 187 Q HN 0.265 nan 8.270 nan 0.000 0.452 188 D N 1.240 121.637 120.400 -0.006 0.000 2.581 188 D HA 0.249 4.891 4.640 0.003 0.000 0.238 188 D C -0.611 175.697 176.300 0.013 0.000 1.145 188 D CA 0.821 54.824 54.000 0.004 0.000 0.866 188 D CB 0.291 41.091 40.800 0.000 0.000 1.151 188 D HN 0.557 nan 8.370 nan 0.000 0.500 189 A N 3.556 126.393 122.820 0.028 0.000 2.608 189 A HA 0.566 4.888 4.320 0.003 0.000 0.292 189 A C -2.854 174.762 177.584 0.052 0.000 1.066 189 A CA -1.365 50.691 52.037 0.032 0.000 0.676 189 A CB 1.100 20.117 19.000 0.027 0.000 1.277 189 A HN 0.241 nan 8.150 nan 0.000 0.413 190 P HA 0.118 nan 4.420 nan 0.000 0.264 190 P C -0.798 176.554 177.300 0.088 0.000 1.183 190 P CA 0.540 63.676 63.100 0.060 0.000 0.763 190 P CB 0.169 31.889 31.700 0.034 0.000 0.807 191 H N 3.492 122.573 119.070 0.018 0.000 2.472 191 H HA 0.188 4.746 4.556 0.003 0.000 0.338 191 H C 1.243 176.590 175.328 0.033 0.000 1.133 191 H CA -0.630 55.433 56.048 0.026 0.000 1.216 191 H CB 1.318 31.091 29.762 0.019 0.000 1.497 191 H HN 0.415 nan 8.280 nan 0.000 0.500 192 R N 3.199 123.511 120.500 -0.313 0.000 2.081 192 R HA -0.063 4.279 4.340 0.003 0.000 0.235 192 R C 0.427 176.761 176.300 0.057 0.000 1.131 192 R CA 0.925 56.964 56.100 -0.102 0.000 0.960 192 R CB 0.125 30.357 30.300 -0.113 0.000 0.856 192 R HN 0.384 nan 8.270 nan 0.000 0.436 193 K N 0.289 120.802 120.400 0.188 0.000 2.522 193 K HA 0.054 4.376 4.320 0.003 0.000 0.194 193 K C 0.689 177.402 176.600 0.188 0.000 1.026 193 K CA 0.722 57.138 56.287 0.215 0.000 1.119 193 K CB 0.130 32.776 32.500 0.243 0.000 0.856 193 K HN 0.583 nan 8.250 nan 0.000 0.513 194 G N 2.427 111.347 108.800 0.200 0.000 2.233 194 G HA2 -0.269 3.693 3.960 0.003 0.000 0.270 194 G HA3 -0.269 3.693 3.960 0.003 0.000 0.270 194 G C -0.135 174.796 174.900 0.052 0.000 1.011 194 G CA 0.495 45.662 45.100 0.111 0.000 0.762 194 G HN 0.422 nan 8.290 nan 0.000 0.511 195 D N 0.122 120.525 120.400 0.004 0.000 2.402 195 D HA 0.276 4.918 4.640 0.003 0.000 0.235 195 D C 1.558 177.763 176.300 -0.158 0.000 1.226 195 D CA -0.283 53.621 54.000 -0.160 0.000 0.918 195 D CB 0.390 40.976 40.800 -0.357 0.000 1.043 195 D HN 0.271 nan 8.370 nan 0.000 0.506 196 K N 2.068 122.425 120.400 -0.071 0.000 2.281 196 K HA -0.111 4.211 4.320 0.003 0.000 0.203 196 K C 1.882 178.445 176.600 -0.061 0.000 1.046 196 K CA 1.017 57.279 56.287 -0.043 0.000 0.938 196 K CB 0.335 32.822 32.500 -0.023 0.000 0.737 196 K HN 0.305 nan 8.250 nan 0.000 0.458 197 R N -0.377 120.067 120.500 -0.094 0.000 2.090 197 R HA 0.124 4.466 4.340 0.003 0.000 0.219 197 R C 1.892 178.129 176.300 -0.105 0.000 1.100 197 R CA 0.646 56.696 56.100 -0.083 0.000 0.991 197 R CB 0.097 30.356 30.300 -0.068 0.000 0.893 197 R HN 0.028 nan 8.270 nan 0.000 0.443 198 R N 0.302 120.679 120.500 -0.205 0.000 2.316 198 R HA 0.076 4.418 4.340 0.003 0.000 0.202 198 R C 1.739 177.992 176.300 -0.079 0.000 1.029 198 R CA 0.638 56.609 56.100 -0.215 0.000 1.018 198 R CB 0.097 30.119 30.300 -0.464 0.000 0.888 198 R HN 0.152 nan 8.270 nan 0.000 0.471 199 A N 1.107 123.893 122.820 -0.056 0.000 2.119 199 A HA -0.031 4.291 4.320 0.003 0.000 0.217 199 A C 0.704 178.312 177.584 0.040 0.000 1.153 199 A CA 0.645 52.727 52.037 0.075 0.000 0.692 199 A CB 0.039 19.078 19.000 0.064 0.000 0.799 199 A HN 0.013 nan 8.150 nan 0.000 0.458 200 R N -0.478 120.024 120.500 0.003 0.000 2.500 200 R HA 0.513 4.855 4.340 0.003 0.000 0.277 200 R C 0.205 176.491 176.300 -0.023 0.000 1.026 200 R CA 0.005 56.099 56.100 -0.009 0.000 1.058 200 R CB 0.111 30.400 30.300 -0.019 0.000 1.078 200 R HN 0.180 nan 8.270 nan 0.000 0.509 201 A N 1.847 124.646 122.820 -0.035 0.000 2.532 201 A HA 0.133 4.455 4.320 0.003 0.000 0.269 201 A C 1.484 179.000 177.584 -0.112 0.000 1.079 201 A CA 0.786 52.784 52.037 -0.066 0.000 0.800 201 A CB -0.382 18.584 19.000 -0.057 0.000 1.000 201 A HN 0.846 nan 8.150 nan 0.000 0.522 202 A N 3.410 126.125 122.820 -0.176 0.000 1.883 202 A HA 0.075 4.397 4.320 0.003 0.000 0.217 202 A C 2.128 179.459 177.584 -0.423 0.000 1.186 202 A CA 2.051 53.915 52.037 -0.288 0.000 0.624 202 A CB -0.540 18.218 19.000 -0.404 0.000 0.822 202 A HN 1.815 nan 8.150 nan 0.000 0.444 203 A N -1.310 121.209 122.820 -0.501 0.000 2.302 203 A HA 0.270 4.591 4.320 0.003 0.000 0.219 203 A C 1.062 178.571 177.584 -0.125 0.000 1.243 203 A CA 0.496 52.311 52.037 -0.371 0.000 0.856 203 A CB -0.021 18.779 19.000 -0.334 0.000 0.893 203 A HN 0.375 nan 8.150 nan 0.000 0.491 204 E N -0.434 119.705 120.200 -0.100 0.000 2.676 204 E HA 0.158 4.510 4.350 0.003 0.000 0.222 204 E C -0.918 175.667 176.600 -0.026 0.000 0.968 204 E CA 0.023 56.394 56.400 -0.047 0.000 1.090 204 E CB 0.168 29.841 29.700 -0.045 0.000 1.066 204 E HN 0.683 nan 8.360 nan 0.000 0.496 205 N N 0.046 118.732 118.700 -0.023 0.000 2.329 205 N HA 0.425 5.167 4.740 0.003 0.000 0.282 205 N C -1.003 174.515 175.510 0.013 0.000 1.198 205 N CA -0.594 52.451 53.050 -0.008 0.000 0.790 205 N CB 2.302 40.778 38.487 -0.017 0.000 1.579 205 N HN -0.153 nan 8.380 nan 0.000 0.475 206 I N 2.011 122.590 120.570 0.015 0.000 2.312 206 I HA 0.318 4.490 4.170 0.003 0.000 0.291 206 I C -0.567 175.557 176.117 0.013 0.000 1.031 206 I CA -0.090 61.224 61.300 0.022 0.000 1.293 206 I CB 0.346 38.358 38.000 0.020 0.000 1.403 206 I HN 0.307 nan 8.210 nan 0.000 0.484 207 I N 8.991 129.571 120.570 0.016 0.000 2.382 207 I HA 0.326 4.498 4.170 0.003 0.000 0.285 207 I C -2.330 173.787 176.117 -0.001 0.000 1.007 207 I CA -2.086 59.214 61.300 0.001 0.000 1.142 207 I CB 1.539 39.536 38.000 -0.006 0.000 1.289 207 I HN 0.248 nan 8.210 nan 0.000 0.453 208 P HA 0.200 nan 4.420 nan 0.000 0.271 208 P C -1.024 176.260 177.300 -0.026 0.000 1.218 208 P CA -0.204 62.889 63.100 -0.011 0.000 0.780 208 P CB 0.600 32.293 31.700 -0.011 0.000 0.901 209 N N -0.097 118.587 118.700 -0.027 0.000 2.598 209 N HA 0.306 5.047 4.740 0.003 0.000 0.263 209 N C -1.358 174.131 175.510 -0.036 0.000 1.254 209 N CA -0.473 52.550 53.050 -0.044 0.000 0.863 209 N CB 1.241 39.691 38.487 -0.062 0.000 1.586 209 N HN 0.125 nan 8.380 nan 0.000 0.491 210 S N 0.080 115.756 115.700 -0.041 0.000 2.592 210 S HA 0.555 5.026 4.470 0.003 0.000 0.271 210 S C -0.239 174.340 174.600 -0.035 0.000 1.326 210 S CA -0.308 57.873 58.200 -0.031 0.000 1.024 210 S CB 1.253 64.435 63.200 -0.029 0.000 0.921 210 S HN 0.518 nan 8.310 nan 0.000 0.527 211 T N -0.250 114.291 114.554 -0.022 0.000 2.916 211 T HA 0.562 4.913 4.350 0.003 0.000 0.305 211 T C 0.951 175.642 174.700 -0.014 0.000 1.119 211 T CA -0.272 61.816 62.100 -0.020 0.000 1.008 211 T CB 1.227 70.093 68.868 -0.003 0.000 1.129 211 T HN 0.612 nan 8.240 nan 0.000 0.480 212 G N 1.227 110.018 108.800 -0.015 0.000 2.777 212 G HA2 0.283 4.245 3.960 0.003 0.000 0.211 212 G HA3 0.283 4.245 3.960 0.003 0.000 0.211 212 G C 1.654 176.549 174.900 -0.009 0.000 1.149 212 G CA 0.758 45.852 45.100 -0.011 0.000 0.785 212 G HN 0.952 nan 8.290 nan 0.000 0.536 213 A N 0.965 123.779 122.820 -0.011 0.000 1.958 213 A HA 0.296 4.617 4.320 0.003 0.000 0.221 213 A C 1.980 179.555 177.584 -0.015 0.000 1.178 213 A CA 1.688 53.716 52.037 -0.015 0.000 0.642 213 A CB -0.642 18.345 19.000 -0.023 0.000 0.816 213 A HN 0.810 nan 8.150 nan 0.000 0.453 217 I N 0.959 121.525 120.570 -0.008 0.000 2.546 217 I HA 0.034 4.206 4.170 0.003 0.000 0.255 217 I C 2.162 178.272 176.117 -0.012 0.000 1.163 217 I CA 2.069 63.361 61.300 -0.013 0.000 1.457 217 I CB -0.182 37.807 38.000 -0.018 0.000 1.092 217 I HN 0.308 nan 8.210 nan 0.000 0.434 218 G N 0.054 108.849 108.800 -0.009 0.000 2.501 218 G HA2 -0.248 3.714 3.960 0.003 0.000 0.220 218 G HA3 -0.248 3.714 3.960 0.003 0.000 0.220 218 G C 1.737 176.633 174.900 -0.006 0.000 1.114 218 G CA 0.573 45.668 45.100 -0.008 0.000 0.757 218 G HN 0.378 nan 8.290 nan 0.000 0.559 219 K N -0.342 120.057 120.400 -0.001 0.000 2.217 219 K HA 0.081 4.402 4.320 0.003 0.000 0.202 219 K C 2.302 178.903 176.600 0.001 0.000 1.051 219 K CA 0.646 56.935 56.287 0.004 0.000 0.952 219 K CB 0.121 32.629 32.500 0.012 0.000 0.736 219 K HN 0.280 nan 8.250 nan 0.000 0.453 220 V N 0.924 120.836 119.914 -0.004 0.000 2.672 220 V HA 0.042 4.164 4.120 0.003 0.000 0.242 220 V C 0.944 177.022 176.094 -0.025 0.000 1.059 220 V CA 0.761 63.055 62.300 -0.010 0.000 1.081 220 V CB 0.165 31.982 31.823 -0.009 0.000 0.752 220 V HN 0.132 nan 8.190 nan 0.000 0.472 221 I N 0.970 121.524 120.570 -0.027 0.000 2.555 221 I HA 0.266 4.438 4.170 0.003 0.000 0.275 221 I C -1.939 174.163 176.117 -0.024 0.000 1.082 221 I CA -1.611 59.669 61.300 -0.033 0.000 1.167 221 I CB 1.676 39.652 38.000 -0.039 0.000 1.312 221 I HN 0.077 nan 8.210 nan 0.000 0.493 222 P HA -0.233 nan 4.420 nan 0.000 0.216 222 P C 1.340 178.630 177.300 -0.016 0.000 1.150 222 P CA 1.313 64.403 63.100 -0.017 0.000 0.843 222 P CB 0.086 31.776 31.700 -0.017 0.000 0.787 223 E N 0.500 120.688 120.200 -0.020 0.000 2.472 223 E HA -0.136 4.216 4.350 0.003 0.000 0.200 223 E C 1.424 178.016 176.600 -0.013 0.000 1.046 223 E CA 0.975 57.364 56.400 -0.017 0.000 0.871 223 E CB -0.841 28.846 29.700 -0.021 0.000 0.806 223 E HN 0.443 nan 8.360 nan 0.000 0.533 224 I N -1.908 118.654 120.570 -0.013 0.000 4.050 224 I HA 0.319 4.491 4.170 0.003 0.000 0.327 224 I C -0.114 175.998 176.117 -0.008 0.000 1.473 224 I CA -0.850 60.444 61.300 -0.009 0.000 1.124 224 I CB 0.263 38.258 38.000 -0.009 0.000 1.129 224 I HN -0.337 nan 8.210 nan 0.000 0.428 225 D N 2.677 123.072 120.400 -0.009 0.000 2.586 225 D HA 0.236 4.878 4.640 0.003 0.000 0.234 225 D C 1.549 177.847 176.300 -0.004 0.000 1.132 225 D CA 2.324 56.320 54.000 -0.006 0.000 0.860 225 D CB 0.757 41.553 40.800 -0.006 0.000 1.159 225 D HN 0.615 nan 8.370 nan 0.000 0.490 226 G N 3.741 112.539 108.800 -0.004 0.000 2.225 226 G HA2 -0.359 3.603 3.960 0.003 0.000 0.254 226 G HA3 -0.359 3.603 3.960 0.003 0.000 0.254 226 G C 1.164 176.063 174.900 -0.002 0.000 0.988 226 G CA 0.607 45.705 45.100 -0.003 0.000 0.625 226 G HN 0.579 nan 8.290 nan 0.000 0.527 227 K N -0.362 120.037 120.400 -0.002 0.000 2.400 227 K HA 0.429 4.751 4.320 0.003 0.000 0.194 227 K C 0.815 177.414 176.600 -0.000 0.000 1.033 227 K CA 0.287 56.574 56.287 -0.000 0.000 1.021 227 K CB 0.317 32.818 32.500 0.001 0.000 0.808 227 K HN 0.384 nan 8.250 nan 0.000 0.505 228 L N 0.454 121.676 121.223 -0.002 0.000 2.354 228 L HA 0.418 4.760 4.340 0.003 0.000 0.269 228 L C -0.699 176.169 176.870 -0.004 0.000 1.005 228 L CA -0.879 53.959 54.840 -0.003 0.000 0.819 228 L CB 1.785 43.841 42.059 -0.005 0.000 1.311 228 L HN -0.081 nan 8.230 nan 0.000 0.423 229 D N -0.399 119.999 120.400 -0.003 0.000 2.677 229 D HA 0.804 5.446 4.640 0.003 0.000 0.298 229 D C -0.605 175.693 176.300 -0.003 0.000 1.250 229 D CA 0.391 54.389 54.000 -0.003 0.000 0.888 229 D CB 2.775 43.573 40.800 -0.003 0.000 1.397 229 D HN 0.721 nan 8.370 nan 0.000 0.461 230 G N -1.546 107.253 108.800 -0.002 0.000 2.350 230 G HA2 0.531 4.492 3.960 0.003 0.000 0.276 230 G HA3 0.531 4.492 3.960 0.003 0.000 0.276 230 G C -0.624 174.276 174.900 0.001 0.000 1.313 230 G CA 0.238 45.338 45.100 -0.000 0.000 0.903 230 G HN 0.853 nan 8.290 nan 0.000 0.490 231 G N -1.560 107.243 108.800 0.006 0.000 2.753 231 G HA2 0.977 4.939 3.960 0.003 0.000 0.303 231 G HA3 0.977 4.939 3.960 0.003 0.000 0.303 231 G C -0.912 174.001 174.900 0.022 0.000 1.242 231 G CA 0.694 45.798 45.100 0.007 0.000 0.810 231 G HN 2.151 nan 8.290 nan 0.000 0.515 232 A N -0.839 121.992 122.820 0.018 0.000 2.454 232 A HA 0.814 5.136 4.320 0.003 0.000 0.302 232 A C -1.285 176.318 177.584 0.030 0.000 1.079 232 A CA -0.529 51.532 52.037 0.039 0.000 0.731 232 A CB 2.074 21.087 19.000 0.022 0.000 1.299 232 A HN 0.363 nan 8.150 nan 0.000 0.413 233 Q N 1.859 121.690 119.800 0.053 0.000 2.320 233 Q HA 0.325 4.667 4.340 0.003 0.000 0.268 233 Q C -0.969 175.076 176.000 0.076 0.000 1.023 233 Q CA -0.553 55.277 55.803 0.045 0.000 0.744 233 Q CB 1.944 30.703 28.738 0.036 0.000 1.246 233 Q HN 0.677 nan 8.270 nan 0.000 0.462 234 R N 1.234 121.775 120.500 0.068 0.000 2.308 234 R HA 0.519 4.861 4.340 0.003 0.000 0.305 234 R C 0.359 176.729 176.300 0.117 0.000 1.053 234 R CA -0.293 55.872 56.100 0.108 0.000 0.957 234 R CB 0.907 31.255 30.300 0.079 0.000 1.022 234 R HN 0.480 nan 8.270 nan 0.000 0.461 235 V N -0.057 119.952 119.914 0.157 0.000 3.130 235 V HA 0.547 4.668 4.120 0.003 0.000 0.310 235 V C -2.559 173.678 176.094 0.237 0.000 1.158 235 V CA -2.642 59.744 62.300 0.144 0.000 1.029 235 V CB 2.596 34.478 31.823 0.099 0.000 1.057 235 V HN 0.443 nan 8.190 nan 0.000 0.436 236 P HA 0.251 nan 4.420 nan 0.000 0.232 236 P C -0.359 177.117 177.300 0.293 0.000 1.738 236 P CA 0.257 63.537 63.100 0.301 0.000 0.948 236 P CB -0.327 31.451 31.700 0.131 0.000 1.943 237 V N -2.849 117.194 119.914 0.216 0.000 2.680 237 V HA 0.784 4.906 4.120 0.003 0.000 0.309 237 V C 1.050 176.962 176.094 -0.303 0.000 1.052 237 V CA -0.792 61.525 62.300 0.029 0.000 0.908 237 V CB 1.686 33.504 31.823 -0.008 0.000 1.001 237 V HN 0.025 nan 8.190 nan 0.000 0.431 238 A N 2.475 125.085 122.820 -0.349 0.000 2.016 238 A HA 0.398 4.719 4.320 0.003 0.000 0.217 238 A C 1.180 178.510 177.584 -0.423 0.000 1.162 238 A CA 1.467 53.113 52.037 -0.652 0.000 0.662 238 A CB -0.107 18.732 19.000 -0.269 0.000 0.812 238 A HN 1.160 nan 8.150 nan 0.000 0.450 239 T N -2.505 111.902 114.554 -0.245 0.000 2.802 239 T HA 0.536 4.888 4.350 0.003 0.000 0.311 239 T C -0.750 173.856 174.700 -0.157 0.000 1.405 239 T CA 0.635 62.625 62.100 -0.182 0.000 1.016 239 T CB 1.313 70.109 68.868 -0.120 0.000 1.352 239 T HN 1.906 nan 8.240 nan 0.000 0.498 240 G N 1.947 110.632 108.800 -0.192 0.000 3.355 240 G HA2 0.276 4.238 3.960 0.003 0.000 0.686 240 G HA3 0.276 4.238 3.960 0.003 0.000 0.686 240 G C -0.685 174.065 174.900 -0.250 0.000 1.097 240 G CA -0.176 44.813 45.100 -0.185 0.000 0.881 240 G HN 0.988 nan 8.290 nan 0.000 0.550 241 S N 0.341 115.785 115.700 -0.427 0.000 2.618 241 S HA 0.852 5.324 4.470 0.003 0.000 0.277 241 S C -0.944 173.474 174.600 -0.303 0.000 1.138 241 S CA -0.853 57.025 58.200 -0.537 0.000 0.844 241 S CB 2.230 64.722 63.200 -1.180 0.000 1.127 241 S HN 1.699 nan 8.310 nan 0.000 0.474 242 L N 1.372 122.496 121.223 -0.165 0.000 2.410 242 L HA 0.682 5.024 4.340 0.003 0.000 0.270 242 L C -0.988 175.874 176.870 -0.013 0.000 0.983 242 L CA 0.159 54.874 54.840 -0.209 0.000 0.822 242 L CB 2.042 43.733 42.059 -0.615 0.000 1.285 242 L HN 0.695 nan 8.230 nan 0.000 0.409 243 T N 3.993 118.572 114.554 0.041 0.000 2.770 243 T HA 0.418 4.770 4.350 0.003 0.000 0.297 243 T C -0.584 174.072 174.700 -0.074 0.000 0.997 243 T CA -0.388 61.727 62.100 0.024 0.000 0.949 243 T CB 0.506 69.389 68.868 0.025 0.000 0.941 243 T HN 0.565 nan 8.240 nan 0.000 0.457 244 E N 2.264 122.421 120.200 -0.073 0.000 2.216 244 E HA 0.494 4.846 4.350 0.003 0.000 0.279 244 E C -0.954 175.626 176.600 -0.034 0.000 0.997 244 E CA -0.873 55.480 56.400 -0.078 0.000 0.817 244 E CB 1.649 31.299 29.700 -0.082 0.000 1.096 244 E HN 0.220 nan 8.360 nan 0.000 0.393 245 L N 2.302 123.514 121.223 -0.018 0.000 2.376 245 L HA 0.342 4.684 4.340 0.003 0.000 0.275 245 L C -1.047 175.825 176.870 0.003 0.000 0.987 245 L CA -0.167 54.675 54.840 0.002 0.000 0.828 245 L CB 2.116 44.189 42.059 0.024 0.000 1.249 245 L HN 0.378 nan 8.230 nan 0.000 0.409 246 T N 5.009 119.562 114.554 -0.002 0.000 2.772 246 T HA 0.669 5.021 4.350 0.003 0.000 0.288 246 T C -0.486 174.214 174.700 -0.001 0.000 0.994 246 T CA -0.426 61.671 62.100 -0.004 0.000 0.951 246 T CB 1.056 69.918 68.868 -0.009 0.000 0.933 246 T HN 0.526 nan 8.240 nan 0.000 0.447 247 V N 0.995 120.908 119.914 -0.001 0.000 2.914 247 V HA 0.861 4.983 4.120 0.003 0.000 0.314 247 V C -0.470 175.622 176.094 -0.004 0.000 1.084 247 V CA -1.044 61.257 62.300 0.002 0.000 0.963 247 V CB 1.864 33.693 31.823 0.011 0.000 1.025 247 V HN 0.531 nan 8.190 nan 0.000 0.432 248 V N 4.203 124.118 119.914 0.001 0.000 2.427 248 V HA 0.523 4.645 4.120 0.003 0.000 0.286 248 V C 0.069 176.170 176.094 0.011 0.000 1.034 248 V CA -0.321 61.979 62.300 0.001 0.000 0.893 248 V CB 1.082 32.906 31.823 0.003 0.000 0.982 248 V HN 0.785 nan 8.190 nan 0.000 0.452 249 L N 2.987 124.217 121.223 0.011 0.000 2.313 249 L HA 0.516 4.858 4.340 0.003 0.000 0.268 249 L C 1.246 178.141 176.870 0.043 0.000 1.010 249 L CA -0.543 54.319 54.840 0.037 0.000 0.814 249 L CB 1.816 43.898 42.059 0.037 0.000 1.304 249 L HN 0.580 nan 8.230 nan 0.000 0.441 250 E N 0.332 120.570 120.200 0.062 0.000 2.072 250 E HA -0.122 4.230 4.350 0.003 0.000 0.190 250 E C 0.394 177.030 176.600 0.059 0.000 0.982 250 E CA 0.994 57.424 56.400 0.051 0.000 0.803 250 E CB 0.228 29.956 29.700 0.047 0.000 0.755 250 E HN 0.282 nan 8.360 nan 0.000 0.453 251 K N 1.763 122.222 120.400 0.097 0.000 2.110 251 K HA -0.012 4.310 4.320 0.003 0.000 0.260 251 K C 0.647 177.290 176.600 0.073 0.000 1.126 251 K CA -0.156 56.195 56.287 0.107 0.000 1.005 251 K CB 0.315 32.940 32.500 0.207 0.000 1.336 251 K HN -0.049 nan 8.250 nan 0.000 0.369 252 Q N 1.131 120.957 119.800 0.042 0.000 2.443 252 Q HA -0.141 4.201 4.340 0.003 0.000 0.213 252 Q C -0.255 175.752 176.000 0.011 0.000 0.982 252 Q CA 1.200 57.015 55.803 0.020 0.000 0.894 252 Q CB 0.171 28.918 28.738 0.015 0.000 0.947 252 Q HN 0.546 nan 8.270 nan 0.000 0.480 253 D N -0.671 119.742 120.400 0.022 0.000 2.755 253 D HA 0.116 4.758 4.640 0.003 0.000 0.257 253 D C -0.572 175.729 176.300 0.002 0.000 1.291 253 D CA -0.120 53.887 54.000 0.012 0.000 0.836 253 D CB 0.547 41.359 40.800 0.019 0.000 1.059 253 D HN -0.160 nan 8.370 nan 0.000 0.486 254 V N 1.058 120.951 119.914 -0.034 0.000 2.811 254 V HA 0.289 4.411 4.120 0.003 0.000 0.302 254 V C 1.045 177.084 176.094 -0.092 0.000 1.063 254 V CA -0.067 62.172 62.300 -0.102 0.000 1.088 254 V CB 1.274 32.926 31.823 -0.285 0.000 0.982 254 V HN 0.347 nan 8.190 nan 0.000 0.485 255 T N 0.655 115.160 114.554 -0.082 0.000 2.932 255 T HA 0.485 4.837 4.350 0.003 0.000 0.289 255 T C 0.929 175.597 174.700 -0.053 0.000 1.039 255 T CA -0.590 61.482 62.100 -0.047 0.000 1.024 255 T CB 1.633 70.497 68.868 -0.006 0.000 1.090 255 T HN 0.120 nan 8.240 nan 0.000 0.496 256 V N 1.166 121.069 119.914 -0.018 0.000 2.278 256 V HA -0.190 3.932 4.120 0.003 0.000 0.251 256 V C 2.734 178.858 176.094 0.049 0.000 1.062 256 V CA 2.342 64.651 62.300 0.015 0.000 1.038 256 V CB -0.941 30.899 31.823 0.028 0.000 0.646 256 V HN 0.964 nan 8.190 nan 0.000 0.447 257 E N -0.784 119.446 120.200 0.050 0.000 2.150 257 E HA -0.196 4.156 4.350 0.003 0.000 0.193 257 E C 2.232 178.879 176.600 0.078 0.000 0.985 257 E CA 0.933 57.377 56.400 0.074 0.000 0.814 257 E CB -0.186 29.550 29.700 0.060 0.000 0.752 257 E HN 0.625 nan 8.360 nan 0.000 0.466 258 Q N -0.299 119.540 119.800 0.066 0.000 2.050 258 Q HA -0.139 4.203 4.340 0.003 0.000 0.202 258 Q C 2.010 178.128 176.000 0.196 0.000 0.980 258 Q CA 1.496 57.377 55.803 0.129 0.000 0.840 258 Q CB 0.157 28.966 28.738 0.117 0.000 0.898 258 Q HN 0.186 nan 8.270 nan 0.000 0.424 259 V N 1.470 121.395 119.914 0.018 0.000 2.307 259 V HA -0.263 3.858 4.120 0.003 0.000 0.245 259 V C 1.867 178.005 176.094 0.073 0.000 1.045 259 V CA 1.831 64.133 62.300 0.004 0.000 1.024 259 V CB -0.730 31.023 31.823 -0.117 0.000 0.651 259 V HN 0.399 nan 8.190 nan 0.000 0.449 260 N N 0.243 119.025 118.700 0.136 0.000 2.104 260 N HA -0.215 4.527 4.740 0.003 0.000 0.190 260 N C 1.915 177.468 175.510 0.071 0.000 1.024 260 N CA 1.818 55.007 53.050 0.232 0.000 0.853 260 N CB -0.316 38.371 38.487 0.333 0.000 1.008 260 N HN 0.659 nan 8.380 nan 0.000 0.424 261 E N 0.529 120.751 120.200 0.037 0.000 2.106 261 E HA 0.040 4.392 4.350 0.003 0.000 0.192 261 E C 1.801 178.350 176.600 -0.084 0.000 0.984 261 E CA 1.104 57.473 56.400 -0.051 0.000 0.806 261 E CB -0.216 29.486 29.700 0.003 0.000 0.750 261 E HN 0.317 nan 8.360 nan 0.000 0.458 262 A N 0.643 123.468 122.820 0.008 0.000 1.902 262 A HA -0.190 4.132 4.320 0.003 0.000 0.217 262 A C 2.135 179.678 177.584 -0.070 0.000 1.181 262 A CA 1.819 53.855 52.037 -0.002 0.000 0.623 262 A CB -0.480 18.606 19.000 0.143 0.000 0.818 262 A HN 0.273 nan 8.150 nan 0.000 0.443 263 M N -0.292 119.216 119.600 -0.154 0.000 2.059 263 M HA -0.142 4.340 4.480 0.003 0.000 0.259 263 M C 2.143 178.255 176.300 -0.314 0.000 1.072 263 M CA 2.100 57.241 55.300 -0.265 0.000 1.117 263 M CB -1.353 30.742 32.600 -0.842 0.000 1.320 263 M HN 0.548 nan 8.290 nan 0.000 0.408 264 K N 0.673 120.756 120.400 -0.528 0.000 2.059 264 K HA -0.212 4.110 4.320 0.003 0.000 0.212 264 K C 1.617 177.986 176.600 -0.384 0.000 1.050 264 K CA 2.088 57.890 56.287 -0.808 0.000 0.927 264 K CB -0.247 31.572 32.500 -1.135 0.000 0.714 264 K HN 0.472 nan 8.250 nan 0.000 0.447 265 N N -0.462 118.087 118.700 -0.251 0.000 2.289 265 N HA -0.143 4.599 4.740 0.003 0.000 0.184 265 N C 1.217 176.679 175.510 -0.079 0.000 1.016 265 N CA 0.716 53.680 53.050 -0.142 0.000 0.872 265 N CB -0.038 38.386 38.487 -0.106 0.000 0.973 265 N HN 0.252 nan 8.380 nan 0.000 0.433 266 A N 0.889 123.684 122.820 -0.041 0.000 2.345 266 A HA 0.117 4.439 4.320 0.003 0.000 0.225 266 A C 0.855 178.521 177.584 0.136 0.000 1.243 266 A CA -0.397 51.678 52.037 0.062 0.000 0.875 266 A CB -0.052 19.024 19.000 0.127 0.000 0.929 266 A HN 0.264 nan 8.150 nan 0.000 0.502 267 S N 1.119 116.813 115.700 -0.010 0.000 2.573 267 S HA 0.383 4.855 4.470 0.003 0.000 0.277 267 S C 0.037 174.685 174.600 0.080 0.000 1.346 267 S CA 0.315 58.497 58.200 -0.031 0.000 1.034 267 S CB 0.456 63.538 63.200 -0.197 0.000 0.879 267 S HN 0.788 nan 8.310 nan 0.000 0.528 268 N N -0.043 118.748 118.700 0.152 0.000 3.526 268 N HA 0.209 4.951 4.740 0.003 0.000 0.328 268 N C -0.137 175.547 175.510 0.290 0.000 1.601 268 N CA -0.411 52.752 53.050 0.189 0.000 0.834 268 N CB -0.110 38.486 38.487 0.182 0.000 1.983 268 N HN 0.604 nan 8.380 nan 0.000 0.579 269 E N -0.743 119.626 120.200 0.282 0.000 2.427 269 E HA 0.165 4.517 4.350 0.003 0.000 0.196 269 E C 0.374 177.198 176.600 0.374 0.000 1.028 269 E CA 0.886 57.470 56.400 0.306 0.000 0.864 269 E CB -0.075 29.723 29.700 0.163 0.000 0.813 269 E HN 0.402 nan 8.360 nan 0.000 0.514 270 S N -0.175 115.755 115.700 0.383 0.000 2.492 270 S HA 0.145 4.617 4.470 0.003 0.000 0.218 270 S C -0.370 174.526 174.600 0.493 0.000 1.016 270 S CA -0.204 58.230 58.200 0.389 0.000 0.916 270 S CB 0.134 63.527 63.200 0.321 0.000 0.791 270 S HN 0.276 nan 8.310 nan 0.000 0.513 271 F N 2.365 122.447 119.950 0.219 0.000 2.610 271 F HA 0.664 5.194 4.527 0.004 0.000 0.355 271 F C 0.228 175.946 175.800 -0.136 0.000 1.140 271 F CA -1.548 56.496 58.000 0.073 0.000 1.037 271 F CB 0.426 39.467 39.000 0.068 0.000 1.287 271 F HN 0.013 nan 8.300 nan 0.000 0.457 272 G N 3.498 111.906 108.800 -0.653 0.000 2.522 272 G HA2 0.411 4.372 3.960 0.003 0.000 0.304 272 G HA3 0.411 4.372 3.960 0.003 0.000 0.304 272 G C -2.309 172.248 174.900 -0.572 0.000 1.210 272 G CA -0.466 43.960 45.100 -1.123 0.000 0.960 272 G HN 0.594 nan 8.290 nan 0.000 0.497 273 Y N -0.742 119.276 120.300 -0.469 0.000 2.470 273 Y HA 0.611 5.163 4.550 0.004 0.000 0.341 273 Y C -0.471 175.372 175.900 -0.095 0.000 1.021 273 Y CA -0.710 57.254 58.100 -0.227 0.000 1.025 273 Y CB 2.505 40.837 38.460 -0.214 0.000 1.266 273 Y HN 0.745 nan 8.280 nan 0.000 0.448 274 T N 4.106 118.294 114.554 -0.610 0.000 2.916 274 T HA 0.361 4.712 4.350 0.003 0.000 0.305 274 T C -0.490 173.900 174.700 -0.517 0.000 1.119 274 T CA -0.429 61.433 62.100 -0.397 0.000 1.008 274 T CB 1.591 70.356 68.868 -0.172 0.000 1.129 274 T HN 0.871 nan 8.240 nan 0.000 0.480 275 E N 1.387 121.433 120.200 -0.257 0.000 2.583 275 E HA 0.176 4.528 4.350 0.003 0.000 0.213 275 E C -0.664 175.891 176.600 -0.075 0.000 0.989 275 E CA -0.328 55.982 56.400 -0.151 0.000 0.991 275 E CB 0.564 30.244 29.700 -0.034 0.000 1.040 275 E HN 0.546 nan 8.360 nan 0.000 0.481 276 D N 1.624 121.978 120.400 -0.076 0.000 2.348 276 D HA 0.033 4.675 4.640 0.003 0.000 0.249 276 D C 0.330 176.603 176.300 -0.046 0.000 1.110 276 D CA -0.070 53.899 54.000 -0.052 0.000 0.967 276 D CB 0.773 41.541 40.800 -0.054 0.000 1.139 276 D HN 0.040 nan 8.370 nan 0.000 0.466 277 E N 1.028 121.206 120.200 -0.036 0.000 2.280 277 E HA 0.206 4.558 4.350 0.003 0.000 0.279 277 E C 0.348 176.921 176.600 -0.045 0.000 1.325 277 E CA -0.286 56.104 56.400 -0.017 0.000 1.486 277 E CB -0.512 29.182 29.700 -0.009 0.000 1.466 277 E HN 0.412 nan 8.360 nan 0.000 0.473 278 I N -1.352 119.159 120.570 -0.097 0.000 2.945 278 I HA 0.378 4.550 4.170 0.003 0.000 0.292 278 I C 0.371 176.298 176.117 -0.317 0.000 1.093 278 I CA -1.006 60.149 61.300 -0.243 0.000 1.336 278 I CB 1.001 38.768 38.000 -0.389 0.000 1.435 278 I HN -0.007 nan 8.210 nan 0.000 0.593 279 V N 0.703 120.344 119.914 -0.454 0.000 3.155 279 V HA 0.486 4.608 4.120 0.003 0.000 0.313 279 V C 1.164 176.796 176.094 -0.770 0.000 1.162 279 V CA 0.024 62.055 62.300 -0.448 0.000 1.048 279 V CB 0.966 32.708 31.823 -0.134 0.000 1.092 279 V HN 1.036 nan 8.190 nan 0.000 0.447 280 S N 0.744 116.163 115.700 -0.468 0.000 2.374 280 S HA -0.220 4.252 4.470 0.003 0.000 0.227 280 S C 1.930 176.368 174.600 -0.270 0.000 1.037 280 S CA 2.161 60.171 58.200 -0.317 0.000 1.024 280 S CB -1.190 62.049 63.200 0.066 0.000 0.861 280 S HN 1.913 nan 8.310 nan 0.000 0.456 281 S N 1.680 117.261 115.700 -0.198 0.000 2.474 281 S HA -0.099 4.373 4.470 0.003 0.000 0.235 281 S C 1.299 175.795 174.600 -0.173 0.000 0.997 281 S CA 0.996 59.107 58.200 -0.147 0.000 0.949 281 S CB -0.610 62.531 63.200 -0.098 0.000 0.766 281 S HN 0.517 nan 8.310 nan 0.000 0.517 282 D N 1.790 122.036 120.400 -0.257 0.000 2.269 282 D HA -0.034 4.608 4.640 0.003 0.000 0.208 282 D C 1.979 178.154 176.300 -0.208 0.000 0.963 282 D CA 1.343 55.202 54.000 -0.235 0.000 0.864 282 D CB -0.106 40.519 40.800 -0.291 0.000 0.936 282 D HN 0.607 nan 8.370 nan 0.000 0.505 283 V N -1.531 118.238 119.914 -0.243 0.000 3.649 283 V HA 0.105 4.227 4.120 0.003 0.000 0.275 283 V C 0.879 176.938 176.094 -0.058 0.000 1.281 283 V CA -0.258 61.967 62.300 -0.124 0.000 1.143 283 V CB -0.395 31.380 31.823 -0.081 0.000 0.892 283 V HN -0.226 nan 8.190 nan 0.000 0.441 284 V N 3.054 122.921 119.914 -0.078 0.000 2.509 284 V HA 0.482 4.604 4.120 0.003 0.000 0.297 284 V C 1.684 177.759 176.094 -0.031 0.000 1.014 284 V CA 1.441 63.710 62.300 -0.052 0.000 1.127 284 V CB -0.408 31.379 31.823 -0.060 0.000 0.925 284 V HN 0.953 nan 8.190 nan 0.000 0.480 285 G N 4.067 112.859 108.800 -0.013 0.000 2.175 285 G HA2 -0.256 3.706 3.960 0.003 0.000 0.244 285 G HA3 -0.256 3.706 3.960 0.003 0.000 0.244 285 G C 0.134 175.027 174.900 -0.011 0.000 0.982 285 G CA 0.218 45.313 45.100 -0.008 0.000 0.641 285 G HN 0.926 nan 8.290 nan 0.000 0.527 286 M N 0.160 119.762 119.600 0.002 0.000 2.228 286 M HA 0.656 5.138 4.480 0.003 0.000 0.326 286 M C 1.347 177.637 176.300 -0.016 0.000 1.122 286 M CA 0.814 56.109 55.300 -0.009 0.000 1.161 286 M CB 1.011 33.647 32.600 0.060 0.000 1.437 286 M HN 0.430 nan 8.290 nan 0.000 0.465 287 T N -2.054 112.422 114.554 -0.131 0.000 3.054 287 T HA 0.287 4.638 4.350 0.003 0.000 0.255 287 T C -0.062 174.591 174.700 -0.078 0.000 1.035 287 T CA -0.375 61.655 62.100 -0.116 0.000 0.941 287 T CB -0.586 68.192 68.868 -0.150 0.000 1.026 287 T HN 0.659 nan 8.240 nan 0.000 0.533 288 Y N 1.080 121.443 120.300 0.106 0.000 2.411 288 Y HA 0.464 5.016 4.550 0.004 0.000 0.333 288 Y C 1.974 177.983 175.900 0.181 0.000 1.186 288 Y CA -0.457 57.735 58.100 0.154 0.000 1.381 288 Y CB 0.726 39.294 38.460 0.181 0.000 1.273 288 Y HN 0.159 nan 8.280 nan 0.000 0.546 289 G N 0.726 109.746 108.800 0.366 0.000 2.448 289 G HA2 -0.045 3.917 3.960 0.003 0.000 0.218 289 G HA3 -0.045 3.917 3.960 0.003 0.000 0.218 289 G C 0.191 175.275 174.900 0.308 0.000 1.135 289 G CA 0.629 45.901 45.100 0.287 0.000 0.784 289 G HN 0.448 nan 8.290 nan 0.000 0.543 290 S N -1.193 114.743 115.700 0.393 0.000 2.546 290 S HA 0.542 5.014 4.470 0.003 0.000 0.272 290 S C -1.973 172.902 174.600 0.458 0.000 1.140 290 S CA -0.670 57.781 58.200 0.417 0.000 0.920 290 S CB 1.570 64.985 63.200 0.358 0.000 1.083 290 S HN 0.251 nan 8.310 nan 0.000 0.476 291 L N 5.292 126.746 121.223 0.383 0.000 2.345 291 L HA 0.641 4.982 4.340 0.003 0.000 0.274 291 L C -1.049 175.967 176.870 0.244 0.000 0.999 291 L CA -0.458 54.511 54.840 0.215 0.000 0.849 291 L CB 0.690 42.885 42.059 0.227 0.000 1.220 291 L HN 0.696 nan 8.230 nan 0.000 0.422 292 F N 4.227 124.169 119.950 -0.012 0.000 2.495 292 F HA 0.268 4.798 4.527 0.005 0.000 0.365 292 F C 0.367 176.116 175.800 -0.087 0.000 1.090 292 F CA 0.169 58.176 58.000 0.013 0.000 1.235 292 F CB 0.522 39.507 39.000 -0.025 0.000 1.119 292 F HN 0.572 nan 8.300 nan 0.000 0.562 293 D N 5.426 125.396 120.400 -0.716 0.000 2.485 293 D HA 0.310 4.952 4.640 0.003 0.000 0.229 293 D C 0.717 176.621 176.300 -0.661 0.000 1.101 293 D CA 0.003 53.724 54.000 -0.465 0.000 0.906 293 D CB 1.269 41.978 40.800 -0.152 0.000 1.019 293 D HN 0.678 nan 8.370 nan 0.000 0.516 294 A N 2.592 125.143 122.820 -0.449 0.000 2.024 294 A HA -0.169 4.152 4.320 0.003 0.000 0.220 294 A C 2.043 179.570 177.584 -0.096 0.000 1.164 294 A CA 2.026 53.986 52.037 -0.127 0.000 0.643 294 A CB -0.721 18.268 19.000 -0.019 0.000 0.806 294 A HN 0.609 nan 8.150 nan 0.000 0.451 295 T N -2.672 111.809 114.554 -0.121 0.000 3.007 295 T HA -0.124 4.228 4.350 0.003 0.000 0.270 295 T C 1.460 176.120 174.700 -0.065 0.000 1.107 295 T CA 1.524 63.589 62.100 -0.059 0.000 1.118 295 T CB -0.297 68.551 68.868 -0.033 0.000 0.889 295 T HN 0.635 nan 8.240 nan 0.000 0.506 296 Q N 0.715 120.438 119.800 -0.129 0.000 2.282 296 Q HA 0.163 4.505 4.340 0.003 0.000 0.206 296 Q C -0.040 175.895 176.000 -0.107 0.000 0.878 296 Q CA -0.099 55.627 55.803 -0.128 0.000 0.944 296 Q CB 0.495 29.117 28.738 -0.194 0.000 1.100 296 Q HN 0.417 nan 8.270 nan 0.000 0.509 297 T N 1.956 116.467 114.554 -0.072 0.000 2.888 297 T HA 0.208 4.560 4.350 0.003 0.000 0.301 297 T C -0.022 174.678 174.700 0.000 0.000 1.001 297 T CA 0.378 62.480 62.100 0.004 0.000 1.147 297 T CB 0.509 69.443 68.868 0.110 0.000 0.931 297 T HN 0.100 nan 8.240 nan 0.000 0.541 298 R N 1.884 122.382 120.500 -0.003 0.000 2.575 298 R HA 0.603 4.945 4.340 0.003 0.000 0.293 298 R C -1.447 174.844 176.300 -0.015 0.000 0.983 298 R CA -0.741 55.352 56.100 -0.011 0.000 0.887 298 R CB 2.128 32.417 30.300 -0.019 0.000 1.184 298 R HN 0.363 nan 8.270 nan 0.000 0.445 299 V N 3.999 123.902 119.914 -0.019 0.000 2.495 299 V HA 0.419 4.541 4.120 0.003 0.000 0.298 299 V C -0.526 175.555 176.094 -0.021 0.000 1.031 299 V CA -0.767 61.516 62.300 -0.028 0.000 0.871 299 V CB 1.734 33.534 31.823 -0.039 0.000 0.988 299 V HN 0.684 nan 8.190 nan 0.000 0.432 300 M N 5.062 124.649 119.600 -0.021 0.000 2.078 300 M HA 0.581 5.062 4.480 0.003 0.000 0.320 300 M C -0.627 175.664 176.300 -0.015 0.000 0.969 300 M CA 0.424 55.715 55.300 -0.016 0.000 0.929 300 M CB 1.486 34.077 32.600 -0.014 0.000 1.504 300 M HN 0.479 nan 8.290 nan 0.000 0.419 301 S N 3.454 119.147 115.700 -0.012 0.000 2.451 301 S HA 0.843 5.315 4.470 0.003 0.000 0.301 301 S C -1.198 173.398 174.600 -0.007 0.000 1.116 301 S CA -0.652 57.542 58.200 -0.010 0.000 1.093 301 S CB 1.381 64.576 63.200 -0.009 0.000 1.017 301 S HN 0.588 nan 8.310 nan 0.000 0.482 302 V N 3.546 123.456 119.914 -0.006 0.000 2.398 302 V HA 0.663 4.785 4.120 0.003 0.000 0.282 302 V C 0.648 176.740 176.094 -0.003 0.000 1.014 302 V CA -0.101 62.197 62.300 -0.004 0.000 0.838 302 V CB 0.444 32.264 31.823 -0.004 0.000 1.018 302 V HN 1.210 nan 8.190 nan 0.000 0.432 307 L N 1.682 122.893 121.223 -0.020 0.000 2.346 307 L HA 0.745 5.087 4.340 0.003 0.000 0.276 307 L C -0.741 176.112 176.870 -0.028 0.000 1.006 307 L CA -1.137 53.691 54.840 -0.020 0.000 0.817 307 L CB 2.024 44.074 42.059 -0.014 0.000 1.272 307 L HN 0.332 nan 8.230 nan 0.000 0.421 308 V N 3.289 123.185 119.914 -0.030 0.000 2.417 308 V HA 0.399 4.521 4.120 0.003 0.000 0.291 308 V C -0.155 175.930 176.094 -0.015 0.000 1.024 308 V CA -0.704 61.574 62.300 -0.037 0.000 0.861 308 V CB 1.899 33.680 31.823 -0.070 0.000 0.985 308 V HN 0.616 nan 8.190 nan 0.000 0.436 309 K N 4.384 124.778 120.400 -0.010 0.000 2.244 309 K HA 0.814 5.136 4.320 0.003 0.000 0.260 309 K C -1.154 175.454 176.600 0.013 0.000 0.951 309 K CA -0.436 55.849 56.287 -0.004 0.000 0.826 309 K CB 2.056 34.543 32.500 -0.020 0.000 1.108 309 K HN 0.609 nan 8.250 nan 0.000 0.433 310 V N -0.645 119.286 119.914 0.028 0.000 3.078 310 V HA 0.937 5.059 4.120 0.003 0.000 0.311 310 V C -1.190 174.868 176.094 -0.060 0.000 1.138 310 V CA -1.070 61.256 62.300 0.044 0.000 1.007 310 V CB 1.560 33.560 31.823 0.294 0.000 1.045 310 V HN 0.856 nan 8.190 nan 0.000 0.432 311 A N 1.470 124.157 122.820 -0.223 0.000 2.393 311 A HA 1.037 5.359 4.320 0.003 0.000 0.306 311 A C -0.289 177.075 177.584 -0.367 0.000 1.050 311 A CA -0.201 51.658 52.037 -0.298 0.000 0.724 311 A CB 1.621 20.382 19.000 -0.398 0.000 1.248 311 A HN 2.428 nan 8.150 nan 0.000 0.424 312 A N 1.277 123.972 122.820 -0.210 0.000 2.374 312 A HA 0.705 5.027 4.320 0.003 0.000 0.305 312 A C -1.265 176.312 177.584 -0.013 0.000 1.053 312 A CA -0.465 51.543 52.037 -0.047 0.000 0.726 312 A CB 0.558 19.692 19.000 0.223 0.000 1.229 312 A HN 0.825 nan 8.150 nan 0.000 0.431 313 W N 1.236 122.615 121.300 0.132 0.000 2.313 313 W HA 0.578 5.235 4.660 -0.004 0.000 0.328 313 W C -0.272 176.443 176.519 0.327 0.000 1.197 313 W CA 0.476 57.918 57.345 0.162 0.000 1.235 313 W CB 0.898 30.388 29.460 0.050 0.000 1.158 313 W HN 0.677 nan 8.180 nan 0.000 0.578 314 Y N -0.508 119.964 120.300 0.286 0.000 2.513 314 Y HA 0.335 4.886 4.550 0.002 0.000 0.340 314 Y C -1.031 174.949 175.900 0.134 0.000 1.055 314 Y CA -2.595 55.624 58.100 0.198 0.000 1.020 314 Y CB 0.594 39.141 38.460 0.144 0.000 1.301 314 Y HN 0.312 nan 8.280 nan 0.000 0.453 315 D N 2.263 122.742 120.400 0.132 0.000 2.338 315 D HA 0.071 4.712 4.640 0.003 0.000 0.255 315 D C 0.495 176.827 176.300 0.054 0.000 1.237 315 D CA 0.067 54.072 54.000 0.008 0.000 0.883 315 D CB 0.384 41.209 40.800 0.042 0.000 1.087 315 D HN 0.822 nan 8.370 nan 0.000 0.485 316 N N 2.547 121.177 118.700 -0.116 0.000 2.573 316 N HA -0.126 4.616 4.740 0.003 0.000 0.187 316 N C 0.861 176.461 175.510 0.151 0.000 1.107 316 N CA 0.765 53.838 53.050 0.039 0.000 0.918 316 N CB 0.268 38.649 38.487 -0.177 0.000 0.966 316 N HN 0.473 nan 8.380 nan 0.000 0.448 317 E N -0.061 120.198 120.200 0.100 0.000 2.046 317 E HA 0.027 4.379 4.350 0.003 0.000 0.199 317 E C 1.533 178.222 176.600 0.148 0.000 0.948 317 E CA 0.440 56.916 56.400 0.126 0.000 0.876 317 E CB -0.149 29.584 29.700 0.055 0.000 0.901 317 E HN 0.153 nan 8.360 nan 0.000 0.479 318 M N 1.199 120.854 119.600 0.092 0.000 2.159 318 M HA -0.113 4.368 4.480 0.003 0.000 0.263 318 M C 2.116 178.474 176.300 0.097 0.000 1.063 318 M CA 1.510 56.854 55.300 0.073 0.000 1.110 318 M CB -0.192 32.431 32.600 0.039 0.000 1.374 318 M HN -0.041 nan 8.290 nan 0.000 0.411 319 S N -0.652 115.140 115.700 0.154 0.000 2.359 319 S HA -0.214 4.258 4.470 0.003 0.000 0.223 319 S C 1.792 176.526 174.600 0.224 0.000 1.039 319 S CA 1.758 60.084 58.200 0.209 0.000 1.042 319 S CB -0.829 62.555 63.200 0.307 0.000 0.915 319 S HN 0.671 nan 8.310 nan 0.000 0.439 320 Y N 2.479 122.861 120.300 0.136 0.000 2.163 320 Y HA -0.154 4.398 4.550 0.003 0.000 0.288 320 Y C 2.601 178.543 175.900 0.071 0.000 1.136 320 Y CA 1.708 59.877 58.100 0.114 0.000 1.147 320 Y CB -1.133 37.410 38.460 0.137 0.000 0.987 320 Y HN 0.175 nan 8.280 nan 0.000 0.509 321 T N 0.967 115.501 114.554 -0.032 0.000 2.652 321 T HA -0.265 4.087 4.350 0.003 0.000 0.267 321 T C 2.152 176.771 174.700 -0.136 0.000 1.039 321 T CA 1.929 63.957 62.100 -0.120 0.000 1.153 321 T CB -0.993 67.871 68.868 -0.006 0.000 0.863 321 T HN 0.491 nan 8.240 nan 0.000 0.428 322 A N 1.574 124.351 122.820 -0.071 0.000 1.892 322 A HA -0.224 4.098 4.320 0.003 0.000 0.218 322 A C 2.376 179.870 177.584 -0.149 0.000 1.188 322 A CA 1.583 53.564 52.037 -0.092 0.000 0.631 322 A CB -0.679 18.292 19.000 -0.050 0.000 0.822 322 A HN 0.385 nan 8.150 nan 0.000 0.447 323 Q N -1.156 118.577 119.800 -0.111 0.000 2.084 323 Q HA -0.149 4.192 4.340 0.003 0.000 0.202 323 Q C 2.114 177.993 176.000 -0.202 0.000 0.978 323 Q CA 1.318 57.051 55.803 -0.115 0.000 0.844 323 Q CB -0.565 28.180 28.738 0.012 0.000 0.898 323 Q HN 0.569 nan 8.270 nan 0.000 0.426 324 L N -0.094 120.960 121.223 -0.282 0.000 2.056 324 L HA -0.121 4.221 4.340 0.003 0.000 0.207 324 L C 2.275 179.024 176.870 -0.203 0.000 1.078 324 L CA 1.170 55.844 54.840 -0.276 0.000 0.749 324 L CB -0.525 41.287 42.059 -0.411 0.000 0.901 324 L HN -0.043 nan 8.230 nan 0.000 0.433 325 V N -0.654 119.137 119.914 -0.206 0.000 2.515 325 V HA -0.245 3.877 4.120 0.003 0.000 0.250 325 V C 2.621 178.565 176.094 -0.250 0.000 1.058 325 V CA 1.545 63.735 62.300 -0.183 0.000 1.064 325 V CB -0.599 31.133 31.823 -0.152 0.000 0.675 325 V HN 0.421 nan 8.190 nan 0.000 0.461 326 R N -0.296 119.964 120.500 -0.400 0.000 2.081 326 R HA -0.145 4.197 4.340 0.003 0.000 0.235 326 R C 2.427 178.366 176.300 -0.603 0.000 1.131 326 R CA 1.981 57.624 56.100 -0.761 0.000 0.960 326 R CB -0.716 28.704 30.300 -1.467 0.000 0.856 326 R HN 0.458 nan 8.270 nan 0.000 0.436 327 T N 1.615 115.992 114.554 -0.295 0.000 2.777 327 T HA -0.109 4.242 4.350 0.003 0.000 0.266 327 T C 1.712 176.457 174.700 0.075 0.000 1.040 327 T CA 0.942 63.084 62.100 0.071 0.000 1.141 327 T CB -0.222 68.708 68.868 0.104 0.000 0.868 327 T HN 0.052 nan 8.240 nan 0.000 0.444 328 L N 1.625 122.829 121.223 -0.031 0.000 1.990 328 L HA -0.113 4.229 4.340 0.003 0.000 0.213 328 L C 2.641 179.499 176.870 -0.021 0.000 1.072 328 L CA 2.210 57.028 54.840 -0.037 0.000 0.755 328 L CB -1.116 40.893 42.059 -0.082 0.000 0.889 328 L HN 0.246 nan 8.230 nan 0.000 0.432 329 A N -1.732 121.062 122.820 -0.043 0.000 1.883 329 A HA -0.315 4.007 4.320 0.003 0.000 0.217 329 A C 2.328 179.948 177.584 0.060 0.000 1.186 329 A CA 2.025 54.050 52.037 -0.021 0.000 0.624 329 A CB -1.274 17.692 19.000 -0.057 0.000 0.822 329 A HN 0.643 nan 8.150 nan 0.000 0.444 330 Y N -0.563 119.753 120.300 0.027 0.000 2.242 330 Y HA -0.089 4.463 4.550 0.004 0.000 0.291 330 Y C 1.987 177.942 175.900 0.092 0.000 1.137 330 Y CA 1.519 59.698 58.100 0.131 0.000 1.181 330 Y CB -0.161 38.497 38.460 0.330 0.000 0.989 330 Y HN 0.242 nan 8.280 nan 0.000 0.527 331 L N 0.075 121.392 121.223 0.157 0.000 2.191 331 L HA -0.073 4.269 4.340 0.003 0.000 0.212 331 L C 2.110 178.959 176.870 -0.036 0.000 1.103 331 L CA 2.038 56.911 54.840 0.056 0.000 0.769 331 L CB -0.818 41.281 42.059 0.066 0.000 0.908 331 L HN 0.269 nan 8.230 nan 0.000 0.438 332 A N -2.021 120.771 122.820 -0.047 0.000 2.303 332 A HA 0.108 4.430 4.320 0.003 0.000 0.217 332 A C 1.737 179.272 177.584 -0.082 0.000 1.205 332 A CA 0.013 52.011 52.037 -0.066 0.000 0.875 332 A CB -0.265 18.698 19.000 -0.063 0.000 0.910 332 A HN 0.456 nan 8.150 nan 0.000 0.501 333 E N 0.015 120.147 120.200 -0.113 0.000 2.463 333 E HA 0.195 4.547 4.350 0.003 0.000 0.191 333 E C -0.063 176.442 176.600 -0.159 0.000 1.083 333 E CA -0.237 56.085 56.400 -0.129 0.000 0.872 333 E CB -0.007 29.617 29.700 -0.125 0.000 0.966 333 E HN 0.571 nan 8.360 nan 0.000 0.491 334 L N 0.000 121.136 121.223 -0.145 0.000 2.949 334 L HA 0.000 4.342 4.340 0.003 0.000 0.249 334 L CA 0.000 54.764 54.840 -0.126 0.000 0.813 334 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502