REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3k9q_1_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 GTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAELS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 A N 0.670 123.472 122.820 -0.029 0.000 2.313 2 A HA 0.604 4.914 4.320 -0.017 0.000 0.261 2 A C -0.504 177.056 177.584 -0.040 0.000 1.090 2 A CA -0.500 51.515 52.037 -0.037 0.000 0.807 2 A CB 0.007 18.982 19.000 -0.042 0.000 1.055 2 A HN 0.589 nan 8.150 nan 0.000 0.492 3 V N 1.621 121.507 119.914 -0.047 0.000 2.599 3 V HA 0.027 4.137 4.120 -0.017 0.000 0.300 3 V C 0.556 176.612 176.094 -0.063 0.000 1.034 3 V CA 0.574 62.841 62.300 -0.055 0.000 1.115 3 V CB 0.250 32.038 31.823 -0.058 0.000 0.934 3 V HN 0.776 nan 8.190 nan 0.000 0.485 4 K N 4.126 124.485 120.400 -0.068 0.000 2.248 4 K HA 0.562 4.872 4.320 -0.017 0.000 0.281 4 K C -0.882 175.647 176.600 -0.118 0.000 1.054 4 K CA -0.348 55.892 56.287 -0.079 0.000 0.903 4 K CB 1.521 33.981 32.500 -0.067 0.000 1.077 4 K HN 0.478 nan 8.250 nan 0.000 0.474 5 V N 2.145 121.987 119.914 -0.120 0.000 2.555 5 V HA 0.628 4.737 4.120 -0.017 0.000 0.302 5 V C -0.400 175.582 176.094 -0.187 0.000 1.038 5 V CA -0.946 61.264 62.300 -0.151 0.000 0.887 5 V CB 1.676 33.440 31.823 -0.098 0.000 0.991 5 V HN 0.871 nan 8.190 nan 0.000 0.434 6 A N 5.131 127.756 122.820 -0.324 0.000 2.350 6 A HA 0.888 5.198 4.320 -0.017 0.000 0.324 6 A C -0.837 176.631 177.584 -0.194 0.000 1.118 6 A CA -0.582 51.239 52.037 -0.360 0.000 0.783 6 A CB 0.919 19.325 19.000 -0.990 0.000 1.236 6 A HN 0.762 nan 8.150 nan 0.000 0.457 7 I N 2.090 122.675 120.570 0.024 0.000 2.339 7 I HA 0.224 4.384 4.170 -0.017 0.000 0.290 7 I C -0.312 175.934 176.117 0.214 0.000 0.994 7 I CA -0.523 60.862 61.300 0.142 0.000 1.191 7 I CB 1.673 39.865 38.000 0.319 0.000 1.343 7 I HN 0.659 nan 8.210 nan 0.000 0.458 8 N N 4.793 123.604 118.700 0.184 0.000 2.469 8 N HA 0.565 5.295 4.740 -0.017 0.000 0.253 8 N C -0.326 175.348 175.510 0.275 0.000 0.970 8 N CA 0.121 53.332 53.050 0.268 0.000 0.940 8 N CB 1.266 39.914 38.487 0.268 0.000 1.128 8 N HN 0.829 nan 8.380 nan 0.000 0.503 9 G N 2.958 111.938 108.800 0.300 0.000 3.081 9 G HA2 -0.206 3.743 3.960 -0.017 0.000 0.603 9 G HA3 -0.206 3.743 3.960 -0.017 0.000 0.603 9 G C -0.669 174.421 174.900 0.316 0.000 1.106 9 G CA -0.759 44.512 45.100 0.285 0.000 1.001 9 G HN 0.504 nan 8.290 nan 0.000 0.445 10 F N 3.777 123.799 119.950 0.121 0.000 2.894 10 F HA 0.521 5.036 4.527 -0.020 0.000 0.310 10 F C 1.228 177.068 175.800 0.067 0.000 1.204 10 F CA -0.047 58.005 58.000 0.087 0.000 1.290 10 F CB -0.134 38.901 39.000 0.059 0.000 1.317 10 F HN 0.619 nan 8.300 nan 0.000 0.545 11 G N 0.955 109.782 108.800 0.045 0.000 2.531 11 G HA2 0.133 4.082 3.960 -0.017 0.000 0.253 11 G HA3 0.133 4.082 3.960 -0.017 0.000 0.253 11 G C 1.080 175.938 174.900 -0.071 0.000 1.439 11 G CA -0.417 44.692 45.100 0.016 0.000 1.056 11 G HN 0.158 nan 8.290 nan 0.000 0.555 12 R N -0.748 119.744 120.500 -0.013 0.000 2.082 12 R HA -0.092 4.237 4.340 -0.017 0.000 0.234 12 R C 2.429 178.725 176.300 -0.006 0.000 1.136 12 R CA 1.017 57.106 56.100 -0.019 0.000 0.935 12 R CB -1.005 29.305 30.300 0.017 0.000 0.842 12 R HN 0.405 nan 8.270 nan 0.000 0.430 13 I N 0.237 120.838 120.570 0.052 0.000 2.252 13 I HA -0.097 4.062 4.170 -0.017 0.000 0.245 13 I C 2.496 178.654 176.117 0.068 0.000 1.102 13 I CA 1.425 62.788 61.300 0.105 0.000 1.385 13 I CB -1.934 36.179 38.000 0.189 0.000 1.064 13 I HN 0.228 nan 8.210 nan 0.000 0.414 14 G N 1.220 110.047 108.800 0.044 0.000 2.491 14 G HA2 -0.257 3.693 3.960 -0.017 0.000 0.218 14 G HA3 -0.257 3.693 3.960 -0.017 0.000 0.218 14 G C 1.898 176.725 174.900 -0.121 0.000 1.180 14 G CA 0.532 45.658 45.100 0.044 0.000 0.774 14 G HN 0.330 nan 8.290 nan 0.000 0.562 15 R N -0.216 120.012 120.500 -0.453 0.000 2.073 15 R HA 0.149 4.479 4.340 -0.017 0.000 0.229 15 R C 2.658 178.871 176.300 -0.146 0.000 1.120 15 R CA 0.709 56.413 56.100 -0.661 0.000 0.967 15 R CB -0.463 29.364 30.300 -0.788 0.000 0.862 15 R HN 0.326 nan 8.270 nan 0.000 0.436 16 L N 0.276 121.457 121.223 -0.070 0.000 2.141 16 L HA -0.088 4.242 4.340 -0.017 0.000 0.209 16 L C 2.628 179.534 176.870 0.060 0.000 1.094 16 L CA 0.991 55.845 54.840 0.022 0.000 0.763 16 L CB -0.561 41.516 42.059 0.030 0.000 0.908 16 L HN 0.231 nan 8.230 nan 0.000 0.437 17 A N -0.146 122.715 122.820 0.068 0.000 1.930 17 A HA -0.235 4.075 4.320 -0.017 0.000 0.217 17 A C 2.153 179.796 177.584 0.098 0.000 1.175 17 A CA 1.090 53.167 52.037 0.067 0.000 0.627 17 A CB -0.687 18.357 19.000 0.073 0.000 0.815 17 A HN 0.383 nan 8.150 nan 0.000 0.443 18 F N 0.742 120.718 119.950 0.044 0.000 2.095 18 F HA -0.204 4.315 4.527 -0.013 0.000 0.298 18 F C 2.444 178.300 175.800 0.092 0.000 1.104 18 F CA 2.038 60.103 58.000 0.109 0.000 1.232 18 F CB -0.185 38.958 39.000 0.239 0.000 0.987 18 F HN 0.107 nan 8.300 nan 0.000 0.475 19 R N -0.300 120.367 120.500 0.278 0.000 2.083 19 R HA -0.226 4.103 4.340 -0.017 0.000 0.237 19 R C 2.332 178.683 176.300 0.085 0.000 1.137 19 R CA 1.812 58.069 56.100 0.262 0.000 0.951 19 R CB -0.487 29.978 30.300 0.275 0.000 0.851 19 R HN 0.161 nan 8.270 nan 0.000 0.434 20 R N 1.086 121.604 120.500 0.029 0.000 2.115 20 R HA -0.002 4.328 4.340 -0.017 0.000 0.230 20 R C 1.898 178.155 176.300 -0.072 0.000 1.111 20 R CA 1.169 57.256 56.100 -0.022 0.000 0.976 20 R CB -0.287 29.996 30.300 -0.027 0.000 0.870 20 R HN 0.218 nan 8.270 nan 0.000 0.445 21 I N 0.536 121.037 120.570 -0.115 0.000 2.546 21 I HA -0.211 3.949 4.170 -0.017 0.000 0.255 21 I C 1.556 177.568 176.117 -0.175 0.000 1.163 21 I CA 0.654 61.859 61.300 -0.159 0.000 1.457 21 I CB -0.184 37.697 38.000 -0.198 0.000 1.092 21 I HN 0.178 nan 8.210 nan 0.000 0.434 22 Q N 1.176 120.864 119.800 -0.185 0.000 2.297 22 Q HA -0.192 4.138 4.340 -0.017 0.000 0.208 22 Q C 1.167 177.128 176.000 -0.066 0.000 0.981 22 Q CA 1.158 56.894 55.803 -0.112 0.000 0.876 22 Q CB -0.372 28.372 28.738 0.010 0.000 0.921 22 Q HN 0.700 nan 8.270 nan 0.000 0.446 23 E N -0.906 119.255 120.200 -0.066 0.000 2.736 23 E HA 0.281 4.620 4.350 -0.017 0.000 0.208 23 E C -0.773 175.786 176.600 -0.067 0.000 0.996 23 E CA -0.195 56.169 56.400 -0.059 0.000 1.104 23 E CB 0.484 30.152 29.700 -0.052 0.000 1.111 23 E HN -0.156 nan 8.360 nan 0.000 0.455 24 V N 1.600 121.468 119.914 -0.077 0.000 2.488 24 V HA 0.217 4.327 4.120 -0.017 0.000 0.293 24 V C -0.459 175.593 176.094 -0.070 0.000 1.027 24 V CA -0.863 61.391 62.300 -0.077 0.000 0.862 24 V CB 1.605 33.372 31.823 -0.094 0.000 1.008 24 V HN 0.202 nan 8.190 nan 0.000 0.428 25 E N 2.323 122.489 120.200 -0.056 0.000 2.383 25 E HA 0.539 4.879 4.350 -0.017 0.000 0.264 25 E C 1.219 177.790 176.600 -0.048 0.000 1.050 25 E CA 1.141 57.512 56.400 -0.049 0.000 0.896 25 E CB 0.979 30.657 29.700 -0.037 0.000 0.982 25 E HN 1.013 nan 8.360 nan 0.000 0.424 26 G N 1.600 110.373 108.800 -0.046 0.000 2.199 26 G HA2 -0.262 3.687 3.960 -0.017 0.000 0.254 26 G HA3 -0.262 3.687 3.960 -0.017 0.000 0.254 26 G C -0.100 174.767 174.900 -0.054 0.000 0.982 26 G CA -0.104 44.970 45.100 -0.045 0.000 0.632 26 G HN 0.331 nan 8.290 nan 0.000 0.529 27 L N 0.481 121.665 121.223 -0.066 0.000 2.341 27 L HA 0.742 5.072 4.340 -0.017 0.000 0.278 27 L C -0.176 176.642 176.870 -0.087 0.000 1.005 27 L CA -0.682 54.111 54.840 -0.077 0.000 0.818 27 L CB 2.022 44.028 42.059 -0.088 0.000 1.259 27 L HN 0.131 nan 8.230 nan 0.000 0.418 28 E N 1.958 122.108 120.200 -0.083 0.000 2.256 28 E HA 0.355 4.695 4.350 -0.017 0.000 0.268 28 E C -1.375 175.179 176.600 -0.078 0.000 0.877 28 E CA -0.673 55.675 56.400 -0.085 0.000 0.757 28 E CB 3.119 32.784 29.700 -0.059 0.000 1.183 28 E HN 0.214 nan 8.360 nan 0.000 0.418 29 V N 4.442 124.307 119.914 -0.082 0.000 2.389 29 V HA 0.020 4.130 4.120 -0.017 0.000 0.264 29 V C 1.154 177.263 176.094 0.026 0.000 1.049 29 V CA 0.016 62.317 62.300 0.001 0.000 0.932 29 V CB 0.826 32.723 31.823 0.123 0.000 1.011 29 V HN 0.661 nan 8.190 nan 0.000 0.475 30 V N 2.177 122.088 119.914 -0.006 0.000 3.565 30 V HA 0.718 4.828 4.120 -0.017 0.000 0.260 30 V C 0.649 176.746 176.094 0.005 0.000 1.231 30 V CA 0.756 63.050 62.300 -0.009 0.000 1.100 30 V CB 0.150 31.968 31.823 -0.008 0.000 0.807 30 V HN 0.857 nan 8.190 nan 0.000 0.454 31 A N -0.602 122.238 122.820 0.033 0.000 2.574 31 A HA 0.813 5.123 4.320 -0.017 0.000 0.297 31 A C -1.296 176.361 177.584 0.123 0.000 1.062 31 A CA -0.386 51.727 52.037 0.127 0.000 0.686 31 A CB 2.216 21.445 19.000 0.382 0.000 1.285 31 A HN 0.359 nan 8.150 nan 0.000 0.403 32 V N 1.519 121.504 119.914 0.118 0.000 2.789 32 V HA 0.640 4.750 4.120 -0.017 0.000 0.311 32 V C -0.659 175.590 176.094 0.259 0.000 1.073 32 V CA -0.640 61.720 62.300 0.100 0.000 0.921 32 V CB 2.314 33.985 31.823 -0.254 0.000 1.009 32 V HN 1.011 nan 8.190 nan 0.000 0.426 33 N N 2.681 121.574 118.700 0.322 0.000 2.238 33 N HA 0.604 5.334 4.740 -0.017 0.000 0.302 33 N C -1.204 174.452 175.510 0.244 0.000 1.072 33 N CA -0.409 52.833 53.050 0.320 0.000 0.792 33 N CB 2.271 40.984 38.487 0.378 0.000 1.425 33 N HN 0.827 nan 8.380 nan 0.000 0.478 34 D N 1.504 122.015 120.400 0.186 0.000 3.309 34 D HA 0.304 4.934 4.640 -0.017 0.000 0.335 34 D C -0.754 175.610 176.300 0.106 0.000 1.393 34 D CA -0.249 53.849 54.000 0.162 0.000 0.963 34 D CB 0.620 41.531 40.800 0.185 0.000 1.431 34 D HN 0.446 nan 8.370 nan 0.000 0.583 35 L N 0.897 122.167 121.223 0.079 0.000 3.066 35 L HA 0.286 4.616 4.340 -0.017 0.000 0.265 35 L C 0.655 177.547 176.870 0.037 0.000 1.232 35 L CA 0.042 54.908 54.840 0.042 0.000 1.031 35 L CB 1.148 43.215 42.059 0.014 0.000 1.379 35 L HN 0.172 nan 8.230 nan 0.000 0.563 36 T N -1.276 113.305 114.554 0.045 0.000 2.693 36 T HA 0.399 4.739 4.350 -0.017 0.000 0.278 36 T C -1.488 173.224 174.700 0.020 0.000 0.994 36 T CA -0.511 61.608 62.100 0.031 0.000 1.033 36 T CB 1.751 70.642 68.868 0.039 0.000 1.342 36 T HN 0.256 nan 8.240 nan 0.000 0.538 37 D N -0.108 120.296 120.400 0.008 0.000 2.478 37 D HA 0.354 4.984 4.640 -0.017 0.000 0.263 37 D C 0.556 176.849 176.300 -0.012 0.000 1.153 37 D CA -0.467 53.532 54.000 -0.002 0.000 1.038 37 D CB 0.207 41.003 40.800 -0.006 0.000 1.120 37 D HN 0.389 nan 8.370 nan 0.000 0.564 38 D N -0.628 119.764 120.400 -0.013 0.000 2.144 38 D HA -0.158 4.472 4.640 -0.017 0.000 0.199 38 D C 1.240 177.508 176.300 -0.053 0.000 0.984 38 D CA 1.133 55.123 54.000 -0.016 0.000 0.834 38 D CB -0.203 40.615 40.800 0.030 0.000 0.955 38 D HN 0.557 nan 8.370 nan 0.000 0.465 39 D N 0.093 120.477 120.400 -0.027 0.000 2.133 39 D HA -0.212 4.418 4.640 -0.017 0.000 0.192 39 D C 1.984 178.274 176.300 -0.017 0.000 1.001 39 D CA 1.197 55.184 54.000 -0.021 0.000 0.844 39 D CB -0.077 40.710 40.800 -0.020 0.000 0.944 39 D HN 0.019 nan 8.370 nan 0.000 0.447 40 M N -0.400 119.189 119.600 -0.019 0.000 2.099 40 M HA -0.011 4.459 4.480 -0.017 0.000 0.262 40 M C 1.956 178.268 176.300 0.019 0.000 1.067 40 M CA 1.342 56.648 55.300 0.010 0.000 1.124 40 M CB -0.399 32.209 32.600 0.012 0.000 1.353 40 M HN 0.139 nan 8.290 nan 0.000 0.410 41 L N -0.203 120.989 121.223 -0.051 0.000 1.990 41 L HA -0.233 4.097 4.340 -0.017 0.000 0.213 41 L C 2.611 179.287 176.870 -0.324 0.000 1.072 41 L CA 1.528 56.292 54.840 -0.127 0.000 0.755 41 L CB -1.482 40.404 42.059 -0.290 0.000 0.889 41 L HN 0.467 nan 8.230 nan 0.000 0.432 42 A N -0.567 121.953 122.820 -0.498 0.000 1.892 42 A HA -0.333 3.977 4.320 -0.017 0.000 0.218 42 A C 2.109 179.566 177.584 -0.212 0.000 1.188 42 A CA 2.266 54.002 52.037 -0.502 0.000 0.631 42 A CB -1.014 17.806 19.000 -0.301 0.000 0.822 42 A HN 0.560 nan 8.150 nan 0.000 0.447 43 H N -0.339 118.655 119.070 -0.127 0.000 2.352 43 H HA -0.003 4.553 4.556 -0.001 0.000 0.299 43 H C 1.679 177.027 175.328 0.033 0.000 1.097 43 H CA 2.025 58.084 56.048 0.019 0.000 1.311 43 H CB -0.181 29.620 29.762 0.064 0.000 1.377 43 H HN 0.383 nan 8.280 nan 0.000 0.504 44 L N -0.401 120.856 121.223 0.057 0.000 2.395 44 L HA -0.047 4.283 4.340 -0.017 0.000 0.218 44 L C 2.117 178.914 176.870 -0.122 0.000 1.130 44 L CA 0.176 55.019 54.840 0.005 0.000 0.826 44 L CB -0.133 41.950 42.059 0.040 0.000 0.941 44 L HN 0.297 nan 8.230 nan 0.000 0.451 45 L N 0.069 121.176 121.223 -0.193 0.000 2.072 45 L HA -0.140 4.189 4.340 -0.017 0.000 0.205 45 L C 2.413 179.105 176.870 -0.297 0.000 1.079 45 L CA 1.812 56.468 54.840 -0.307 0.000 0.752 45 L CB -0.378 41.425 42.059 -0.426 0.000 0.906 45 L HN 0.024 nan 8.230 nan 0.000 0.436 46 K N -1.584 118.607 120.400 -0.350 0.000 2.057 46 K HA -0.091 4.219 4.320 -0.017 0.000 0.206 46 K C -0.402 175.841 176.600 -0.595 0.000 1.050 46 K CA 1.169 57.155 56.287 -0.501 0.000 0.935 46 K CB -0.054 31.939 32.500 -0.845 0.000 0.715 46 K HN 0.202 nan 8.250 nan 0.000 0.439 47 Y N -0.111 120.090 120.300 -0.165 0.000 2.376 47 Y HA 0.343 4.882 4.550 -0.019 0.000 0.340 47 Y C -0.713 175.135 175.900 -0.086 0.000 0.965 47 Y CA -1.646 56.369 58.100 -0.142 0.000 1.078 47 Y CB 1.735 40.035 38.460 -0.266 0.000 1.193 47 Y HN -0.128 nan 8.280 nan 0.000 0.452 48 D N 1.127 121.596 120.400 0.114 0.000 2.890 48 D HA 0.177 4.807 4.640 -0.017 0.000 0.233 48 D C 0.107 176.441 176.300 0.057 0.000 1.306 48 D CA -0.183 53.851 54.000 0.058 0.000 0.929 48 D CB 2.239 43.058 40.800 0.031 0.000 1.512 48 D HN 0.587 nan 8.370 nan 0.000 0.568 49 T N 2.777 117.357 114.554 0.045 0.000 2.708 49 T HA -0.091 4.249 4.350 -0.017 0.000 0.266 49 T C 1.804 176.517 174.700 0.022 0.000 1.037 49 T CA 1.070 63.192 62.100 0.037 0.000 1.146 49 T CB 0.124 69.014 68.868 0.037 0.000 0.865 49 T HN 0.432 nan 8.240 nan 0.000 0.435 50 M N 0.477 120.082 119.600 0.008 0.000 2.466 50 M HA 0.198 4.668 4.480 -0.017 0.000 0.265 50 M C 1.946 178.244 176.300 -0.002 0.000 1.122 50 M CA 0.942 56.237 55.300 -0.007 0.000 1.157 50 M CB -0.604 31.978 32.600 -0.030 0.000 1.352 50 M HN 0.136 nan 8.290 nan 0.000 0.464 51 Q N 0.291 120.095 119.800 0.008 0.000 2.408 51 Q HA 0.342 4.672 4.340 -0.017 0.000 0.205 51 Q C 0.825 176.838 176.000 0.022 0.000 0.919 51 Q CA 0.621 56.431 55.803 0.012 0.000 0.932 51 Q CB 0.689 29.438 28.738 0.017 0.000 1.058 51 Q HN 0.566 nan 8.270 nan 0.000 0.517 52 G N 1.426 110.246 108.800 0.032 0.000 2.661 52 G HA2 -0.202 3.748 3.960 -0.017 0.000 0.685 52 G HA3 -0.202 3.748 3.960 -0.017 0.000 0.685 52 G C -1.020 173.913 174.900 0.055 0.000 1.298 52 G CA -0.930 44.193 45.100 0.039 0.000 0.855 52 G HN 0.168 nan 8.290 nan 0.000 0.560 53 R N -0.729 119.803 120.500 0.053 0.000 2.570 53 R HA 0.311 4.641 4.340 -0.017 0.000 0.277 53 R C 0.580 176.895 176.300 0.024 0.000 1.039 53 R CA -0.178 55.941 56.100 0.031 0.000 1.065 53 R CB 0.259 30.577 30.300 0.030 0.000 0.964 53 R HN 0.507 nan 8.270 nan 0.000 0.428 54 F N 2.389 122.261 119.950 -0.129 0.000 2.572 54 F HA -0.062 4.455 4.527 -0.016 0.000 0.370 54 F C 1.405 177.163 175.800 -0.071 0.000 1.103 54 F CA 0.421 58.370 58.000 -0.086 0.000 1.286 54 F CB 0.842 39.785 39.000 -0.095 0.000 1.105 54 F HN 0.625 nan 8.300 nan 0.000 0.583 55 T N 2.331 116.374 114.554 -0.853 0.000 2.770 55 T HA 0.147 4.487 4.350 -0.017 0.000 0.263 55 T C 1.385 175.764 174.700 -0.535 0.000 1.039 55 T CA 0.577 62.332 62.100 -0.574 0.000 1.142 55 T CB -1.028 67.598 68.868 -0.403 0.000 0.868 55 T HN 0.682 nan 8.240 nan 0.000 0.435 56 G N 0.819 109.117 108.800 -0.836 0.000 2.529 56 G HA2 0.372 4.322 3.960 -0.017 0.000 0.277 56 G HA3 0.372 4.322 3.960 -0.017 0.000 0.277 56 G C -0.580 174.370 174.900 0.083 0.000 1.383 56 G CA -0.675 44.296 45.100 -0.215 0.000 1.050 56 G HN 0.481 nan 8.290 nan 0.000 0.526 57 E N -1.395 118.900 120.200 0.158 0.000 2.216 57 E HA 0.442 4.782 4.350 -0.017 0.000 0.279 57 E C -0.840 175.887 176.600 0.212 0.000 0.997 57 E CA -0.386 56.104 56.400 0.151 0.000 0.817 57 E CB 1.962 31.719 29.700 0.095 0.000 1.096 57 E HN 0.100 nan 8.360 nan 0.000 0.393 58 V N 2.972 122.974 119.914 0.145 0.000 2.540 58 V HA 0.374 4.484 4.120 -0.017 0.000 0.302 58 V C -0.310 175.828 176.094 0.072 0.000 1.035 58 V CA -0.696 61.666 62.300 0.103 0.000 0.873 58 V CB 1.781 33.593 31.823 -0.019 0.000 0.992 58 V HN 0.664 nan 8.190 nan 0.000 0.428 59 E N 2.654 122.915 120.200 0.102 0.000 2.290 59 E HA 0.491 4.831 4.350 -0.017 0.000 0.274 59 E C -1.495 175.170 176.600 0.108 0.000 0.889 59 E CA -0.598 55.851 56.400 0.082 0.000 0.760 59 E CB 2.662 32.405 29.700 0.072 0.000 1.206 59 E HN 0.474 nan 8.360 nan 0.000 0.419 60 V N 4.498 124.458 119.914 0.078 0.000 2.529 60 V HA 0.114 4.224 4.120 -0.017 0.000 0.292 60 V C 0.628 176.759 176.094 0.062 0.000 1.028 60 V CA 0.123 62.474 62.300 0.085 0.000 1.074 60 V CB 0.453 32.302 31.823 0.044 0.000 0.958 60 V HN 0.474 nan 8.190 nan 0.000 0.481 61 V N 1.638 121.585 119.914 0.055 0.000 3.145 61 V HA 0.640 4.750 4.120 -0.017 0.000 0.311 61 V C -0.272 175.817 176.094 -0.008 0.000 1.238 61 V CA -1.249 61.061 62.300 0.015 0.000 1.066 61 V CB 1.761 33.584 31.823 0.000 0.000 1.144 61 V HN 0.615 nan 8.190 nan 0.000 0.465 62 D N 0.641 121.028 120.400 -0.021 0.000 2.434 62 D HA 0.444 5.073 4.640 -0.017 0.000 0.252 62 D C 1.238 177.498 176.300 -0.068 0.000 1.185 62 D CA 2.083 56.062 54.000 -0.035 0.000 0.886 62 D CB 0.436 41.220 40.800 -0.026 0.000 1.148 62 D HN 1.538 nan 8.370 nan 0.000 0.483 63 G N 2.314 111.063 108.800 -0.085 0.000 2.203 63 G HA2 -0.024 3.926 3.960 -0.017 0.000 0.263 63 G HA3 -0.024 3.926 3.960 -0.017 0.000 0.263 63 G C 0.709 175.474 174.900 -0.225 0.000 1.012 63 G CA 0.337 45.345 45.100 -0.154 0.000 0.749 63 G HN 1.124 nan 8.290 nan 0.000 0.512 64 G N -1.318 107.393 108.800 -0.148 0.000 2.513 64 G HA2 0.661 4.611 3.960 -0.017 0.000 0.182 64 G HA3 0.661 4.611 3.960 -0.017 0.000 0.182 64 G C -0.657 174.248 174.900 0.008 0.000 1.190 64 G CA 0.023 45.024 45.100 -0.166 0.000 0.987 64 G HN 1.674 nan 8.290 nan 0.000 0.479 65 F N -0.999 118.864 119.950 -0.146 0.000 2.631 65 F HA 0.893 5.411 4.527 -0.015 0.000 0.308 65 F C -0.564 175.194 175.800 -0.071 0.000 1.097 65 F CA -1.412 56.521 58.000 -0.110 0.000 0.952 65 F CB 1.867 40.782 39.000 -0.142 0.000 1.307 65 F HN 0.554 nan 8.300 nan 0.000 0.450 66 R N 1.806 122.377 120.500 0.118 0.000 2.294 66 R HA 0.768 5.097 4.340 -0.017 0.000 0.319 66 R C -1.934 174.467 176.300 0.168 0.000 0.984 66 R CA -0.705 55.438 56.100 0.071 0.000 0.861 66 R CB 1.766 32.098 30.300 0.054 0.000 1.104 66 R HN 0.749 nan 8.270 nan 0.000 0.451 67 V N 5.143 125.165 119.914 0.179 0.000 2.407 67 V HA 0.190 4.300 4.120 -0.017 0.000 0.291 67 V C -0.021 176.204 176.094 0.219 0.000 1.018 67 V CA -0.854 61.607 62.300 0.269 0.000 0.842 67 V CB 1.295 33.366 31.823 0.414 0.000 0.996 67 V HN 1.042 nan 8.190 nan 0.000 0.426 68 N N 4.005 122.827 118.700 0.203 0.000 2.705 68 N HA -0.235 4.494 4.740 -0.017 0.000 0.255 68 N C 1.173 176.736 175.510 0.087 0.000 1.008 68 N CA 0.569 53.699 53.050 0.133 0.000 0.742 68 N CB -0.720 37.847 38.487 0.134 0.000 0.906 68 N HN 1.406 nan 8.380 nan 0.000 0.541 69 G N -1.034 107.812 108.800 0.076 0.000 2.189 69 G HA2 -0.395 3.554 3.960 -0.017 0.000 0.267 69 G HA3 -0.395 3.554 3.960 -0.017 0.000 0.267 69 G C 0.115 175.039 174.900 0.039 0.000 0.975 69 G CA 1.025 46.154 45.100 0.049 0.000 0.644 69 G HN 0.482 nan 8.290 nan 0.000 0.537 70 K N 0.721 121.152 120.400 0.052 0.000 2.159 70 K HA 0.479 4.789 4.320 -0.017 0.000 0.266 70 K C 0.080 176.678 176.600 -0.003 0.000 0.975 70 K CA -0.519 55.784 56.287 0.027 0.000 0.865 70 K CB 1.089 33.610 32.500 0.035 0.000 1.087 70 K HN 0.212 nan 8.250 nan 0.000 0.446 71 E N 2.360 122.537 120.200 -0.039 0.000 2.223 71 E HA 0.117 4.456 4.350 -0.017 0.000 0.282 71 E C -0.995 175.504 176.600 -0.170 0.000 1.046 71 E CA -0.302 56.038 56.400 -0.100 0.000 0.857 71 E CB 1.058 30.711 29.700 -0.078 0.000 1.055 71 E HN 0.206 nan 8.360 nan 0.000 0.409 72 V N 5.900 125.599 119.914 -0.358 0.000 2.398 72 V HA 0.187 4.296 4.120 -0.017 0.000 0.286 72 V C 0.224 175.993 176.094 -0.541 0.000 1.026 72 V CA -0.822 61.183 62.300 -0.491 0.000 0.868 72 V CB 1.489 32.809 31.823 -0.838 0.000 0.982 72 V HN 0.487 nan 8.190 nan 0.000 0.443 73 K N 3.126 123.331 120.400 -0.325 0.000 2.218 73 K HA 0.522 4.832 4.320 -0.017 0.000 0.276 73 K C 0.171 176.490 176.600 -0.467 0.000 1.022 73 K CA -0.010 56.059 56.287 -0.364 0.000 0.946 73 K CB 1.694 34.081 32.500 -0.187 0.000 1.000 73 K HN 0.844 nan 8.250 nan 0.000 0.468 74 S N 1.964 117.264 115.700 -0.668 0.000 2.548 74 S HA 0.794 5.253 4.470 -0.017 0.000 0.286 74 S C -0.855 173.274 174.600 -0.785 0.000 1.098 74 S CA -0.794 57.113 58.200 -0.489 0.000 0.930 74 S CB 0.880 63.963 63.200 -0.194 0.000 1.070 74 S HN 0.387 nan 8.310 nan 0.000 0.480 75 F N 0.322 120.281 119.950 0.015 0.000 2.629 75 F HA 0.714 5.232 4.527 -0.015 0.000 0.316 75 F C 0.763 176.567 175.800 0.006 0.000 1.081 75 F CA -0.934 57.064 58.000 -0.003 0.000 0.954 75 F CB 2.475 41.455 39.000 -0.034 0.000 1.337 75 F HN 0.605 nan 8.300 nan 0.000 0.474 76 S N 0.893 116.709 115.700 0.192 0.000 2.474 76 S HA 0.231 4.691 4.470 -0.017 0.000 0.224 76 S C -1.179 173.464 174.600 0.073 0.000 1.209 76 S CA -0.195 58.066 58.200 0.102 0.000 1.212 76 S CB -0.392 62.844 63.200 0.059 0.000 1.137 76 S HN 0.532 nan 8.310 nan 0.000 0.446 77 E N 2.490 122.731 120.200 0.069 0.000 2.186 77 E HA 0.446 4.786 4.350 -0.017 0.000 0.255 77 E C -1.846 174.757 176.600 0.004 0.000 0.881 77 E CA -2.172 54.231 56.400 0.005 0.000 0.752 77 E CB 1.303 30.963 29.700 -0.066 0.000 1.176 77 E HN 0.141 nan 8.360 nan 0.000 0.421 78 P HA -0.053 nan 4.420 nan 0.000 0.223 78 P C -0.167 177.168 177.300 0.058 0.000 1.151 78 P CA 0.586 63.693 63.100 0.011 0.000 0.787 78 P CB 0.322 32.000 31.700 -0.037 0.000 0.788 79 D N -0.019 120.392 120.400 0.018 0.000 2.428 79 D HA 0.325 4.955 4.640 -0.017 0.000 0.221 79 D C 1.183 177.453 176.300 -0.050 0.000 1.123 79 D CA -0.479 53.541 54.000 0.034 0.000 0.869 79 D CB 1.080 41.874 40.800 -0.011 0.000 1.032 79 D HN -0.109 nan 8.370 nan 0.000 0.506 80 A N 3.009 125.794 122.820 -0.057 0.000 2.024 80 A HA -0.179 4.131 4.320 -0.017 0.000 0.220 80 A C 2.068 179.437 177.584 -0.357 0.000 1.164 80 A CA 1.780 53.602 52.037 -0.358 0.000 0.643 80 A CB -0.527 17.890 19.000 -0.973 0.000 0.806 80 A HN 0.615 nan 8.150 nan 0.000 0.451 81 S N -0.628 114.945 115.700 -0.211 0.000 2.500 81 S HA -0.078 4.381 4.470 -0.017 0.000 0.239 81 S C 1.392 175.872 174.600 -0.200 0.000 0.989 81 S CA 1.346 59.446 58.200 -0.167 0.000 0.951 81 S CB -0.211 62.943 63.200 -0.078 0.000 0.759 81 S HN 0.605 nan 8.310 nan 0.000 0.523 82 K N 0.235 120.486 120.400 -0.248 0.000 2.358 82 K HA 0.347 4.657 4.320 -0.017 0.000 0.200 82 K C -0.100 176.249 176.600 -0.417 0.000 1.030 82 K CA -0.194 55.938 56.287 -0.257 0.000 1.097 82 K CB 0.190 32.581 32.500 -0.183 0.000 0.862 82 K HN 0.396 nan 8.250 nan 0.000 0.534 83 L N 3.295 124.134 121.223 -0.640 0.000 2.461 83 L HA 0.070 4.400 4.340 -0.017 0.000 0.272 83 L C -1.734 174.531 176.870 -1.008 0.000 1.197 83 L CA -1.384 52.792 54.840 -1.108 0.000 0.836 83 L CB 0.215 41.199 42.059 -1.792 0.000 1.105 83 L HN -0.110 nan 8.230 nan 0.000 0.477 84 P HA 0.008 nan 4.420 nan 0.000 0.220 84 P C 0.381 177.619 177.300 -0.103 0.000 1.778 84 P CA 0.072 62.895 63.100 -0.462 0.000 0.912 84 P CB -0.286 31.151 31.700 -0.437 0.000 1.861 85 W N 0.309 121.527 121.300 -0.135 0.000 2.402 85 W HA -0.008 4.641 4.660 -0.018 0.000 0.286 85 W C 2.260 178.753 176.519 -0.042 0.000 1.221 85 W CA -0.121 57.182 57.345 -0.069 0.000 1.257 85 W CB -0.209 29.232 29.460 -0.033 0.000 1.120 85 W HN 0.118 nan 8.180 nan 0.000 0.551 86 K N 0.783 121.290 120.400 0.179 0.000 2.001 86 K HA -0.166 4.144 4.320 -0.017 0.000 0.208 86 K C 1.492 178.140 176.600 0.079 0.000 1.048 86 K CA 1.633 57.981 56.287 0.102 0.000 0.932 86 K CB -0.334 32.198 32.500 0.054 0.000 0.715 86 K HN -0.018 nan 8.250 nan 0.000 0.437 87 D N 0.895 121.331 120.400 0.060 0.000 2.182 87 D HA -0.171 4.459 4.640 -0.017 0.000 0.201 87 D C 1.785 178.134 176.300 0.082 0.000 0.986 87 D CA 1.067 55.099 54.000 0.054 0.000 0.847 87 D CB 0.057 40.878 40.800 0.034 0.000 0.942 87 D HN 0.281 nan 8.370 nan 0.000 0.467 88 L N -0.399 120.902 121.223 0.129 0.000 2.509 88 L HA 0.044 4.374 4.340 -0.017 0.000 0.222 88 L C -0.100 176.819 176.870 0.081 0.000 1.123 88 L CA 0.074 54.996 54.840 0.136 0.000 0.856 88 L CB -0.463 41.734 42.059 0.230 0.000 0.985 88 L HN -0.035 nan 8.230 nan 0.000 0.456 89 N N 0.291 119.034 118.700 0.072 0.000 2.758 89 N HA -0.151 4.579 4.740 -0.017 0.000 0.248 89 N C -0.384 175.121 175.510 -0.008 0.000 1.076 89 N CA 0.013 53.083 53.050 0.032 0.000 0.696 89 N CB -0.874 37.624 38.487 0.018 0.000 0.979 89 N HN 0.092 nan 8.380 nan 0.000 0.550 90 I N 0.753 121.305 120.570 -0.030 0.000 2.587 90 I HA -0.045 4.115 4.170 -0.017 0.000 0.284 90 I C 1.450 177.491 176.117 -0.127 0.000 1.134 90 I CA 0.477 61.684 61.300 -0.155 0.000 1.410 90 I CB 0.443 38.207 38.000 -0.393 0.000 1.392 90 I HN 0.242 nan 8.210 nan 0.000 0.545 91 D N 5.342 125.668 120.400 -0.123 0.000 2.149 91 D HA 0.024 4.654 4.640 -0.017 0.000 0.206 91 D C 0.378 176.607 176.300 -0.117 0.000 0.967 91 D CA 1.324 55.268 54.000 -0.094 0.000 0.848 91 D CB 0.568 41.324 40.800 -0.073 0.000 0.998 91 D HN 0.278 nan 8.370 nan 0.000 0.474 92 V N 1.310 121.127 119.914 -0.162 0.000 2.760 92 V HA 0.272 4.382 4.120 -0.017 0.000 0.309 92 V C -0.118 175.812 176.094 -0.275 0.000 1.077 92 V CA -0.919 61.279 62.300 -0.170 0.000 0.910 92 V CB 2.824 34.581 31.823 -0.111 0.000 1.008 92 V HN -0.248 nan 8.190 nan 0.000 0.424 93 V N 5.150 124.869 119.914 -0.325 0.000 2.439 93 V HA 0.377 4.487 4.120 -0.017 0.000 0.282 93 V C 0.035 175.977 176.094 -0.254 0.000 1.039 93 V CA -0.435 61.607 62.300 -0.430 0.000 0.913 93 V CB 1.649 33.061 31.823 -0.685 0.000 0.983 93 V HN 0.649 nan 8.190 nan 0.000 0.460 94 L N 4.256 125.375 121.223 -0.173 0.000 2.268 94 L HA 0.373 4.703 4.340 -0.017 0.000 0.289 94 L C 0.256 177.111 176.870 -0.025 0.000 1.064 94 L CA -0.369 54.437 54.840 -0.056 0.000 0.824 94 L CB 1.137 43.200 42.059 0.007 0.000 1.202 94 L HN 0.695 nan 8.230 nan 0.000 0.433 95 E N 3.300 123.501 120.200 0.001 0.000 2.001 95 E HA 0.141 4.481 4.350 -0.017 0.000 0.279 95 E C -0.502 176.207 176.600 0.180 0.000 1.045 95 E CA -0.286 56.162 56.400 0.081 0.000 0.833 95 E CB 0.395 30.160 29.700 0.107 0.000 1.077 95 E HN 0.519 nan 8.360 nan 0.000 0.397 96 C N 3.406 122.830 119.300 0.207 0.000 2.849 96 C HA 0.182 4.632 4.460 -0.017 0.000 0.271 96 C C 1.554 176.692 174.990 0.247 0.000 1.519 96 C CA 0.237 59.385 59.018 0.215 0.000 1.783 96 C CB -1.129 26.726 27.740 0.191 0.000 2.869 96 C HN 0.833 nan 8.230 nan 0.000 0.527 97 T N -2.972 111.774 114.554 0.321 0.000 3.051 97 T HA 0.304 4.643 4.350 -0.017 0.000 0.255 97 T C 1.777 176.736 174.700 0.431 0.000 1.085 97 T CA 1.346 63.678 62.100 0.388 0.000 1.109 97 T CB 0.003 69.164 68.868 0.488 0.000 0.921 97 T HN 0.966 nan 8.240 nan 0.000 0.488 98 G N 0.723 109.715 108.800 0.319 0.000 2.179 98 G HA2 -0.251 3.699 3.960 -0.017 0.000 0.260 98 G HA3 -0.251 3.699 3.960 -0.017 0.000 0.260 98 G C 0.391 175.309 174.900 0.029 0.000 0.977 98 G CA 0.290 45.481 45.100 0.152 0.000 0.641 98 G HN 0.572 nan 8.290 nan 0.000 0.533 99 F N -0.838 119.185 119.950 0.122 0.000 2.678 99 F HA 0.461 4.979 4.527 -0.015 0.000 0.305 99 F C 0.986 176.636 175.800 -0.250 0.000 1.090 99 F CA -0.259 57.702 58.000 -0.065 0.000 1.272 99 F CB 0.621 39.538 39.000 -0.137 0.000 1.060 99 F HN 0.199 nan 8.300 nan 0.000 0.576 100 Y N -0.449 119.989 120.300 0.230 0.000 2.634 100 Y HA 0.130 4.669 4.550 -0.018 0.000 0.292 100 Y C 1.060 177.044 175.900 0.141 0.000 0.996 100 Y CA -0.741 57.470 58.100 0.185 0.000 1.165 100 Y CB 0.002 38.603 38.460 0.234 0.000 1.194 100 Y HN -0.100 nan 8.280 nan 0.000 0.585 101 T N -2.785 111.873 114.554 0.173 0.000 3.467 101 T HA 0.265 4.604 4.350 -0.017 0.000 0.232 101 T C -0.428 174.333 174.700 0.101 0.000 0.876 101 T CA -0.173 62.004 62.100 0.129 0.000 0.939 101 T CB -0.406 68.504 68.868 0.071 0.000 1.165 101 T HN 0.355 nan 8.240 nan 0.000 0.615 102 D N -0.630 119.847 120.400 0.129 0.000 2.837 102 D HA 0.266 4.896 4.640 -0.017 0.000 0.220 102 D C 0.796 177.170 176.300 0.123 0.000 1.236 102 D CA -0.870 53.190 54.000 0.100 0.000 0.838 102 D CB 1.764 42.607 40.800 0.073 0.000 1.647 102 D HN -0.022 nan 8.370 nan 0.000 0.486 103 K N 1.720 122.179 120.400 0.099 0.000 2.009 103 K HA -0.189 4.121 4.320 -0.017 0.000 0.210 103 K C 0.716 177.380 176.600 0.107 0.000 1.049 103 K CA 1.893 58.240 56.287 0.100 0.000 0.929 103 K CB -0.013 32.533 32.500 0.077 0.000 0.714 103 K HN 0.471 nan 8.250 nan 0.000 0.440 104 D N 0.496 120.950 120.400 0.090 0.000 2.117 104 D HA -0.133 4.497 4.640 -0.017 0.000 0.197 104 D C 1.817 178.184 176.300 0.113 0.000 0.987 104 D CA 1.164 55.215 54.000 0.086 0.000 0.829 104 D CB 0.005 40.843 40.800 0.063 0.000 0.961 104 D HN 0.297 nan 8.370 nan 0.000 0.460 105 K N 0.547 121.029 120.400 0.138 0.000 2.057 105 K HA -0.008 4.301 4.320 -0.017 0.000 0.206 105 K C 2.067 178.869 176.600 0.336 0.000 1.050 105 K CA 1.008 57.420 56.287 0.207 0.000 0.935 105 K CB -0.030 32.567 32.500 0.163 0.000 0.715 105 K HN 0.005 nan 8.250 nan 0.000 0.439 106 A N 1.042 124.041 122.820 0.299 0.000 2.119 106 A HA -0.179 4.131 4.320 -0.017 0.000 0.217 106 A C 1.991 179.695 177.584 0.201 0.000 1.153 106 A CA 1.111 53.323 52.037 0.292 0.000 0.692 106 A CB -0.316 18.851 19.000 0.278 0.000 0.799 106 A HN 0.211 nan 8.150 nan 0.000 0.458 107 Q N 0.392 120.284 119.800 0.152 0.000 2.197 107 Q HA -0.171 4.159 4.340 -0.017 0.000 0.207 107 Q C 1.921 177.972 176.000 0.086 0.000 0.984 107 Q CA 1.995 57.866 55.803 0.113 0.000 0.869 107 Q CB -0.710 28.081 28.738 0.090 0.000 0.906 107 Q HN 0.608 nan 8.270 nan 0.000 0.426 108 A N -0.192 122.655 122.820 0.044 0.000 1.948 108 A HA -0.261 4.049 4.320 -0.017 0.000 0.220 108 A C 1.822 179.359 177.584 -0.078 0.000 1.177 108 A CA 1.825 53.835 52.037 -0.044 0.000 0.636 108 A CB -0.947 18.011 19.000 -0.070 0.000 0.815 108 A HN 0.593 nan 8.150 nan 0.000 0.449 109 H N -0.419 118.689 119.070 0.063 0.000 2.423 109 H HA -0.056 4.489 4.556 -0.018 0.000 0.297 109 H C 2.126 177.572 175.328 0.197 0.000 1.075 109 H CA 1.531 57.692 56.048 0.188 0.000 1.342 109 H CB -0.180 29.686 29.762 0.174 0.000 1.395 109 H HN 0.420 nan 8.280 nan 0.000 0.530 110 I N 0.923 121.625 120.570 0.221 0.000 2.252 110 I HA -0.176 3.984 4.170 -0.017 0.000 0.245 110 I C 2.061 178.246 176.117 0.114 0.000 1.102 110 I CA 0.984 62.373 61.300 0.149 0.000 1.385 110 I CB -0.887 37.174 38.000 0.103 0.000 1.064 110 I HN 0.212 nan 8.210 nan 0.000 0.414 111 E N 1.361 121.609 120.200 0.080 0.000 2.118 111 E HA -0.166 4.174 4.350 -0.017 0.000 0.195 111 E C 2.259 178.878 176.600 0.032 0.000 0.992 111 E CA 1.455 57.880 56.400 0.042 0.000 0.804 111 E CB -0.180 29.530 29.700 0.017 0.000 0.741 111 E HN 0.497 nan 8.360 nan 0.000 0.458 112 A N -0.195 122.647 122.820 0.037 0.000 2.119 112 A HA 0.135 4.445 4.320 -0.017 0.000 0.217 112 A C 1.831 179.474 177.584 0.098 0.000 1.153 112 A CA 1.263 53.291 52.037 -0.017 0.000 0.692 112 A CB -0.122 18.781 19.000 -0.162 0.000 0.799 112 A HN 0.388 nan 8.150 nan 0.000 0.458 113 G N -2.952 105.959 108.800 0.184 0.000 2.273 113 G HA2 0.255 4.205 3.960 -0.017 0.000 0.162 113 G HA3 0.255 4.205 3.960 -0.017 0.000 0.162 113 G C 0.343 175.351 174.900 0.180 0.000 1.006 113 G CA 0.043 45.243 45.100 0.167 0.000 0.704 113 G HN 1.339 nan 8.290 nan 0.000 0.487 114 A N 0.316 123.274 122.820 0.230 0.000 2.386 114 A HA 0.688 4.997 4.320 -0.017 0.000 0.248 114 A C 1.245 178.852 177.584 0.039 0.000 1.082 114 A CA 1.028 53.101 52.037 0.060 0.000 0.789 114 A CB 0.418 19.390 19.000 -0.046 0.000 1.025 114 A HN 0.302 nan 8.150 nan 0.000 0.490 115 K N 0.103 120.496 120.400 -0.010 0.000 2.186 115 K HA 0.054 4.364 4.320 -0.017 0.000 0.202 115 K C 0.042 176.643 176.600 0.002 0.000 1.052 115 K CA 1.088 57.375 56.287 0.000 0.000 0.965 115 K CB 0.061 32.552 32.500 -0.014 0.000 0.746 115 K HN 0.653 nan 8.250 nan 0.000 0.457 116 K N 0.145 120.532 120.400 -0.021 0.000 2.556 116 K HA 0.393 4.702 4.320 -0.017 0.000 0.274 116 K C -1.617 174.962 176.600 -0.035 0.000 0.966 116 K CA -0.708 55.573 56.287 -0.010 0.000 0.865 116 K CB 3.011 35.503 32.500 -0.015 0.000 1.444 116 K HN -0.283 nan 8.250 nan 0.000 0.433 117 V N 2.303 122.214 119.914 -0.005 0.000 2.638 117 V HA 0.418 4.528 4.120 -0.017 0.000 0.306 117 V C -1.325 174.774 176.094 0.009 0.000 1.052 117 V CA -0.891 61.395 62.300 -0.022 0.000 0.885 117 V CB 1.727 33.575 31.823 0.042 0.000 0.999 117 V HN 0.552 nan 8.190 nan 0.000 0.424 118 L N 6.590 127.809 121.223 -0.007 0.000 2.333 118 L HA 0.686 5.016 4.340 -0.017 0.000 0.280 118 L C -0.687 176.221 176.870 0.064 0.000 1.004 118 L CA 0.062 54.923 54.840 0.036 0.000 0.820 118 L CB 1.363 43.438 42.059 0.026 0.000 1.247 118 L HN 0.557 nan 8.230 nan 0.000 0.416 119 I N 3.897 124.532 120.570 0.108 0.000 2.336 119 I HA 0.261 4.421 4.170 -0.017 0.000 0.292 119 I C 0.833 177.065 176.117 0.192 0.000 0.991 119 I CA -0.406 60.983 61.300 0.148 0.000 1.227 119 I CB 1.849 39.943 38.000 0.157 0.000 1.366 119 I HN 0.796 nan 8.210 nan 0.000 0.466 120 S N 4.701 120.534 115.700 0.222 0.000 2.967 120 S HA 0.528 4.988 4.470 -0.017 0.000 0.254 120 S C 0.200 174.963 174.600 0.271 0.000 1.089 120 S CA -0.211 58.195 58.200 0.343 0.000 1.183 120 S CB -0.431 62.967 63.200 0.331 0.000 0.848 120 S HN 0.747 nan 8.310 nan 0.000 0.477 121 A N 0.627 123.570 122.820 0.206 0.000 2.586 121 A HA 0.760 5.070 4.320 -0.017 0.000 0.290 121 A C -3.313 174.334 177.584 0.105 0.000 1.086 121 A CA -1.715 50.376 52.037 0.090 0.000 0.665 121 A CB 0.130 19.161 19.000 0.051 0.000 1.279 121 A HN 0.260 nan 8.150 nan 0.000 0.423 122 P HA 0.421 nan 4.420 nan 0.000 0.266 122 P C -0.539 176.799 177.300 0.063 0.000 1.195 122 P CA 0.513 63.651 63.100 0.062 0.000 0.768 122 P CB 0.876 32.598 31.700 0.036 0.000 0.838 123 A N 1.657 124.518 122.820 0.068 0.000 2.449 123 A HA 0.665 4.975 4.320 -0.017 0.000 0.302 123 A C -0.038 177.580 177.584 0.057 0.000 1.048 123 A CA -0.443 51.636 52.037 0.070 0.000 0.708 123 A CB 0.863 19.919 19.000 0.094 0.000 1.274 123 A HN 0.527 nan 8.150 nan 0.000 0.410 124 T N -0.361 114.222 114.554 0.049 0.000 2.849 124 T HA 0.741 5.081 4.350 -0.017 0.000 0.284 124 T C 0.735 175.465 174.700 0.048 0.000 1.004 124 T CA 0.425 62.550 62.100 0.041 0.000 1.021 124 T CB 1.152 70.038 68.868 0.030 0.000 1.013 124 T HN 2.676 nan 8.240 nan 0.000 0.527 125 G N 0.702 109.526 108.800 0.041 0.000 2.483 125 G HA2 0.025 3.975 3.960 -0.017 0.000 0.521 125 G HA3 0.025 3.975 3.960 -0.017 0.000 0.521 125 G C -1.033 173.892 174.900 0.042 0.000 1.278 125 G CA -0.323 44.803 45.100 0.043 0.000 0.965 125 G HN 1.016 nan 8.290 nan 0.000 0.504 126 D N 0.582 121.007 120.400 0.041 0.000 2.483 126 D HA 0.527 5.156 4.640 -0.017 0.000 0.220 126 D C 0.187 176.513 176.300 0.043 0.000 1.173 126 D CA 0.154 54.177 54.000 0.038 0.000 0.964 126 D CB -0.361 40.459 40.800 0.033 0.000 1.046 126 D HN 1.150 nan 8.370 nan 0.000 0.517 127 L N -0.118 121.133 121.223 0.045 0.000 2.775 127 L HA 0.578 4.908 4.340 -0.017 0.000 0.263 127 L C -0.898 176.002 176.870 0.051 0.000 1.017 127 L CA -1.124 53.748 54.840 0.052 0.000 0.891 127 L CB 0.857 42.954 42.059 0.063 0.000 1.482 127 L HN -0.171 nan 8.230 nan 0.000 0.410 128 K N 0.175 120.608 120.400 0.055 0.000 2.174 128 K HA 0.693 5.003 4.320 -0.017 0.000 0.275 128 K C -0.754 175.885 176.600 0.065 0.000 1.015 128 K CA -0.509 55.810 56.287 0.054 0.000 0.933 128 K CB 1.248 33.782 32.500 0.057 0.000 1.025 128 K HN 0.736 nan 8.250 nan 0.000 0.463 129 T N 3.463 118.052 114.554 0.059 0.000 2.786 129 T HA 0.419 4.759 4.350 -0.017 0.000 0.283 129 T C -0.451 174.290 174.700 0.069 0.000 0.992 129 T CA -0.637 61.505 62.100 0.070 0.000 0.954 129 T CB 0.482 69.386 68.868 0.060 0.000 0.934 129 T HN 0.262 nan 8.240 nan 0.000 0.440 130 I N 3.816 124.440 120.570 0.090 0.000 2.466 130 I HA 0.426 4.586 4.170 -0.017 0.000 0.289 130 I C -0.365 175.813 176.117 0.102 0.000 1.026 130 I CA -0.969 60.385 61.300 0.090 0.000 1.078 130 I CB 1.843 39.915 38.000 0.120 0.000 1.249 130 I HN 0.308 nan 8.210 nan 0.000 0.429 131 V N 6.707 126.669 119.914 0.080 0.000 2.384 131 V HA 0.307 4.417 4.120 -0.017 0.000 0.287 131 V C -0.103 176.056 176.094 0.109 0.000 1.020 131 V CA -0.767 61.588 62.300 0.092 0.000 0.850 131 V CB 1.660 33.513 31.823 0.051 0.000 0.987 131 V HN 0.493 nan 8.190 nan 0.000 0.436 132 F N 5.849 125.801 119.950 0.004 0.000 2.529 132 F HA 0.221 4.738 4.527 -0.016 0.000 0.365 132 F C 1.406 177.241 175.800 0.058 0.000 1.102 132 F CA 0.747 58.734 58.000 -0.022 0.000 1.271 132 F CB 0.218 39.120 39.000 -0.164 0.000 1.120 132 F HN 0.731 nan 8.300 nan 0.000 0.579 133 N N 2.204 120.736 118.700 -0.279 0.000 2.965 133 N HA -0.210 4.519 4.740 -0.017 0.000 0.232 133 N C 0.710 176.176 175.510 -0.075 0.000 0.913 133 N CA 1.543 54.528 53.050 -0.108 0.000 0.981 133 N CB -1.122 37.401 38.487 0.060 0.000 1.077 133 N HN 0.722 nan 8.380 nan 0.000 0.589 134 T N -0.806 113.699 114.554 -0.081 0.000 3.056 134 T HA 0.100 4.439 4.350 -0.017 0.000 0.243 134 T C 1.098 175.702 174.700 -0.159 0.000 0.995 134 T CA 0.985 63.019 62.100 -0.110 0.000 1.091 134 T CB 0.227 69.045 68.868 -0.083 0.000 0.990 134 T HN 0.466 nan 8.240 nan 0.000 0.464 135 N N 0.938 119.536 118.700 -0.170 0.000 2.261 135 N HA -0.042 4.688 4.740 -0.017 0.000 0.241 135 N C 0.821 176.199 175.510 -0.220 0.000 1.374 135 N CA -0.183 52.751 53.050 -0.194 0.000 0.802 135 N CB -0.822 37.606 38.487 -0.097 0.000 1.339 135 N HN 0.515 nan 8.380 nan 0.000 0.498 136 H N -0.020 118.856 119.070 -0.322 0.000 2.521 136 H HA 0.058 4.604 4.556 -0.017 0.000 0.286 136 H C 0.570 175.730 175.328 -0.280 0.000 1.034 136 H CA 0.731 56.575 56.048 -0.340 0.000 1.278 136 H CB 0.045 29.420 29.762 -0.645 0.000 1.386 136 H HN 0.309 nan 8.280 nan 0.000 0.567 137 Q N 0.745 120.123 119.800 -0.703 0.000 2.436 137 Q HA -0.061 4.269 4.340 -0.017 0.000 0.209 137 Q C 1.374 177.324 176.000 -0.084 0.000 0.965 137 Q CA 0.616 56.219 55.803 -0.333 0.000 0.910 137 Q CB 0.106 28.614 28.738 -0.384 0.000 0.980 137 Q HN 0.677 nan 8.270 nan 0.000 0.491 138 E N 0.353 120.503 120.200 -0.083 0.000 2.418 138 E HA -0.033 4.307 4.350 -0.017 0.000 0.197 138 E C -0.153 176.477 176.600 0.049 0.000 1.026 138 E CA 0.091 56.482 56.400 -0.015 0.000 0.862 138 E CB 0.175 29.859 29.700 -0.026 0.000 0.799 138 E HN 0.281 nan 8.360 nan 0.000 0.518 139 L N 1.437 122.731 121.223 0.119 0.000 2.349 139 L HA 0.054 4.384 4.340 -0.017 0.000 0.275 139 L C 0.666 177.623 176.870 0.144 0.000 1.115 139 L CA -0.279 54.660 54.840 0.165 0.000 0.820 139 L CB 0.765 42.989 42.059 0.274 0.000 1.135 139 L HN 0.069 nan 8.230 nan 0.000 0.445 140 D N -0.177 120.270 120.400 0.079 0.000 2.479 140 D HA 0.161 4.790 4.640 -0.017 0.000 0.216 140 D C 1.143 177.450 176.300 0.012 0.000 1.110 140 D CA 0.503 54.529 54.000 0.042 0.000 0.841 140 D CB 0.893 41.711 40.800 0.030 0.000 1.040 140 D HN 0.648 nan 8.370 nan 0.000 0.505 141 G N 0.278 109.087 108.800 0.014 0.000 2.179 141 G HA2 -0.301 3.649 3.960 -0.017 0.000 0.220 141 G HA3 -0.301 3.649 3.960 -0.017 0.000 0.220 141 G C 1.075 175.978 174.900 0.005 0.000 0.990 141 G CA 0.556 45.652 45.100 -0.006 0.000 0.646 141 G HN 0.753 nan 8.290 nan 0.000 0.517 142 S N -0.261 115.448 115.700 0.015 0.000 2.575 142 S HA 0.403 4.862 4.470 -0.017 0.000 0.215 142 S C 0.490 175.105 174.600 0.024 0.000 0.966 142 S CA 0.700 58.910 58.200 0.017 0.000 0.911 142 S CB 0.399 63.609 63.200 0.016 0.000 0.780 142 S HN 0.458 nan 8.310 nan 0.000 0.514 143 E N 1.909 122.128 120.200 0.032 0.000 2.313 143 E HA 0.360 4.699 4.350 -0.017 0.000 0.276 143 E C 1.088 177.710 176.600 0.037 0.000 1.031 143 E CA 0.307 56.731 56.400 0.040 0.000 0.857 143 E CB 1.269 31.001 29.700 0.053 0.000 1.040 143 E HN 0.441 nan 8.360 nan 0.000 0.408 144 T N -1.860 112.719 114.554 0.042 0.000 2.999 144 T HA 0.209 4.549 4.350 -0.017 0.000 0.247 144 T C 0.438 175.169 174.700 0.052 0.000 1.012 144 T CA -0.199 61.926 62.100 0.042 0.000 1.048 144 T CB 0.352 69.247 68.868 0.045 0.000 1.020 144 T HN 0.157 nan 8.240 nan 0.000 0.478 145 V N 2.074 122.025 119.914 0.061 0.000 2.531 145 V HA 0.714 4.823 4.120 -0.017 0.000 0.301 145 V C -0.918 175.221 176.094 0.074 0.000 1.034 145 V CA -0.865 61.480 62.300 0.074 0.000 0.865 145 V CB 1.965 33.842 31.823 0.090 0.000 0.995 145 V HN 0.250 nan 8.190 nan 0.000 0.424 146 V N 2.744 122.704 119.914 0.078 0.000 2.876 146 V HA 0.603 4.713 4.120 -0.017 0.000 0.312 146 V C -0.078 176.074 176.094 0.096 0.000 1.085 146 V CA -0.519 61.832 62.300 0.084 0.000 0.945 146 V CB 2.424 34.299 31.823 0.086 0.000 1.017 146 V HN 0.849 nan 8.190 nan 0.000 0.428 147 S N 1.901 117.662 115.700 0.102 0.000 2.489 147 S HA 0.554 5.013 4.470 -0.017 0.000 0.291 147 S C 0.983 175.663 174.600 0.133 0.000 1.151 147 S CA 0.186 58.458 58.200 0.119 0.000 1.082 147 S CB 1.378 64.644 63.200 0.109 0.000 1.019 147 S HN 1.097 nan 8.310 nan 0.000 0.492 148 G N 2.624 111.528 108.800 0.173 0.000 3.141 148 G HA2 0.495 4.445 3.960 -0.017 0.000 0.218 148 G HA3 0.495 4.445 3.960 -0.017 0.000 0.218 148 G C 0.769 175.846 174.900 0.295 0.000 1.170 148 G CA 0.413 45.625 45.100 0.186 0.000 0.769 148 G HN 1.548 nan 8.290 nan 0.000 0.546 149 A N -0.375 122.593 122.820 0.247 0.000 6.226 149 A HA 0.069 4.379 4.320 -0.017 0.000 0.254 149 A C 0.881 178.611 177.584 0.243 0.000 2.160 149 A CA 0.869 53.036 52.037 0.217 0.000 0.705 149 A CB -1.627 17.477 19.000 0.174 0.000 1.036 149 A HN 1.956 nan 8.150 nan 0.000 0.366 150 S N -1.220 114.552 115.700 0.120 0.000 2.704 150 S HA 0.689 5.149 4.470 -0.017 0.000 0.305 150 S C 1.408 176.007 174.600 -0.001 0.000 1.107 150 S CA 0.468 58.614 58.200 -0.089 0.000 0.993 150 S CB 1.259 64.436 63.200 -0.038 0.000 1.110 150 S HN 2.384 nan 8.310 nan 0.000 0.534 151 G N 0.849 109.584 108.800 -0.109 0.000 2.459 151 G HA2 -0.158 3.792 3.960 -0.017 0.000 0.217 151 G HA3 -0.158 3.792 3.960 -0.017 0.000 0.217 151 G C 1.202 176.104 174.900 0.004 0.000 1.183 151 G CA 1.496 46.732 45.100 0.227 0.000 0.776 151 G HN 0.768 nan 8.290 nan 0.000 0.552 152 T N 1.247 115.828 114.554 0.045 0.000 2.665 152 T HA -0.187 4.152 4.350 -0.017 0.000 0.268 152 T C 2.594 177.165 174.700 -0.215 0.000 1.035 152 T CA 2.025 64.003 62.100 -0.204 0.000 1.151 152 T CB -0.835 68.075 68.868 0.069 0.000 0.862 152 T HN 0.349 nan 8.240 nan 0.000 0.438 153 T N 2.529 117.046 114.554 -0.061 0.000 2.720 153 T HA -0.132 4.207 4.350 -0.017 0.000 0.268 153 T C 1.956 176.633 174.700 -0.039 0.000 1.037 153 T CA 1.087 63.169 62.100 -0.030 0.000 1.144 153 T CB -0.415 68.471 68.868 0.030 0.000 0.864 153 T HN 0.417 nan 8.240 nan 0.000 0.444 154 N N 1.132 119.838 118.700 0.009 0.000 2.244 154 N HA -0.095 4.635 4.740 -0.017 0.000 0.183 154 N C 2.276 177.751 175.510 -0.059 0.000 1.016 154 N CA 1.503 54.574 53.050 0.035 0.000 0.866 154 N CB -0.212 38.377 38.487 0.171 0.000 0.980 154 N HN 0.544 nan 8.380 nan 0.000 0.430 155 S N 0.762 116.308 115.700 -0.257 0.000 2.402 155 S HA -0.084 4.376 4.470 -0.017 0.000 0.229 155 S C 1.916 176.419 174.600 -0.161 0.000 1.021 155 S CA 0.549 58.563 58.200 -0.310 0.000 0.974 155 S CB -0.205 62.413 63.200 -0.970 0.000 0.800 155 S HN 0.227 nan 8.310 nan 0.000 0.484 156 L N 1.342 122.465 121.223 -0.167 0.000 2.253 156 L HA 0.524 4.854 4.340 -0.017 0.000 0.205 156 L C 2.549 179.352 176.870 -0.111 0.000 1.078 156 L CA 1.245 56.020 54.840 -0.108 0.000 0.805 156 L CB -1.120 40.884 42.059 -0.091 0.000 0.963 156 L HN 0.282 nan 8.230 nan 0.000 0.459 157 A N 1.231 123.982 122.820 -0.114 0.000 1.883 157 A HA -0.067 4.243 4.320 -0.017 0.000 0.217 157 A C -0.092 177.375 177.584 -0.194 0.000 1.186 157 A CA 1.954 53.922 52.037 -0.115 0.000 0.624 157 A CB -2.125 16.829 19.000 -0.078 0.000 0.822 157 A HN 0.505 nan 8.150 nan 0.000 0.444 158 P HA -0.048 nan 4.420 nan 0.000 0.219 158 P C 1.600 178.528 177.300 -0.621 0.000 1.150 158 P CA 1.177 63.936 63.100 -0.568 0.000 0.814 158 P CB -0.182 30.937 31.700 -0.968 0.000 0.787 159 V N 1.152 120.788 119.914 -0.463 0.000 2.307 159 V HA -0.207 3.903 4.120 -0.017 0.000 0.245 159 V C 2.852 178.910 176.094 -0.060 0.000 1.045 159 V CA 2.339 64.553 62.300 -0.143 0.000 1.024 159 V CB -1.711 30.166 31.823 0.091 0.000 0.651 159 V HN 0.093 nan 8.190 nan 0.000 0.449 160 A N -0.414 122.365 122.820 -0.068 0.000 1.933 160 A HA -0.253 4.057 4.320 -0.017 0.000 0.218 160 A C 2.340 179.904 177.584 -0.034 0.000 1.175 160 A CA 2.124 54.142 52.037 -0.031 0.000 0.628 160 A CB -0.490 18.490 19.000 -0.034 0.000 0.814 160 A HN 0.517 nan 8.150 nan 0.000 0.444 161 K N -0.290 120.063 120.400 -0.079 0.000 2.032 161 K HA -0.117 4.193 4.320 -0.017 0.000 0.209 161 K C 1.855 178.431 176.600 -0.040 0.000 1.048 161 K CA 1.742 57.987 56.287 -0.070 0.000 0.927 161 K CB -0.292 32.146 32.500 -0.103 0.000 0.712 161 K HN 0.234 nan 8.250 nan 0.000 0.441 162 V N 1.795 121.685 119.914 -0.041 0.000 2.295 162 V HA -0.256 3.853 4.120 -0.017 0.000 0.246 162 V C 2.352 178.513 176.094 0.113 0.000 1.049 162 V CA 1.579 63.889 62.300 0.017 0.000 1.024 162 V CB -0.343 31.503 31.823 0.037 0.000 0.648 162 V HN 0.338 nan 8.190 nan 0.000 0.447 163 L N 0.215 121.527 121.223 0.150 0.000 2.013 163 L HA -0.262 4.068 4.340 -0.017 0.000 0.212 163 L C 2.423 179.423 176.870 0.218 0.000 1.073 163 L CA 2.354 57.345 54.840 0.253 0.000 0.753 163 L CB -0.701 41.431 42.059 0.122 0.000 0.890 163 L HN 0.456 nan 8.230 nan 0.000 0.432 164 N N -0.331 118.423 118.700 0.091 0.000 2.135 164 N HA -0.179 4.551 4.740 -0.017 0.000 0.186 164 N C 1.494 177.015 175.510 0.018 0.000 1.027 164 N CA 1.397 54.479 53.050 0.053 0.000 0.849 164 N CB 0.022 38.518 38.487 0.016 0.000 1.002 164 N HN 0.163 nan 8.380 nan 0.000 0.425 165 D N -0.015 120.375 120.400 -0.016 0.000 2.117 165 D HA -0.113 4.517 4.640 -0.017 0.000 0.197 165 D C 0.907 177.129 176.300 -0.131 0.000 0.987 165 D CA 1.155 55.116 54.000 -0.064 0.000 0.829 165 D CB -0.327 40.430 40.800 -0.071 0.000 0.961 165 D HN 0.381 nan 8.370 nan 0.000 0.460 166 D N -1.639 118.638 120.400 -0.204 0.000 2.327 166 D HA 0.055 4.685 4.640 -0.017 0.000 0.205 166 D C 0.979 176.781 176.300 -0.830 0.000 0.989 166 D CA 0.390 54.049 54.000 -0.569 0.000 0.873 166 D CB 0.152 40.457 40.800 -0.825 0.000 0.955 166 D HN 0.233 nan 8.370 nan 0.000 0.515 167 F N -0.849 119.093 119.950 -0.014 0.000 2.880 167 F HA 0.352 4.868 4.527 -0.017 0.000 0.346 167 F C 0.887 176.683 175.800 -0.008 0.000 1.054 167 F CA -0.062 57.933 58.000 -0.008 0.000 1.151 167 F CB 0.814 39.812 39.000 -0.003 0.000 1.066 167 F HN -0.135 nan 8.300 nan 0.000 0.566 168 G N 2.655 111.534 108.800 0.131 0.000 3.316 168 G HA2 -0.159 3.791 3.960 -0.017 0.000 0.445 168 G HA3 -0.159 3.791 3.960 -0.017 0.000 0.445 168 G C -0.965 173.987 174.900 0.085 0.000 1.002 168 G CA -0.747 44.400 45.100 0.078 0.000 0.818 168 G HN 0.211 nan 8.290 nan 0.000 0.404 169 L N 3.869 125.129 121.223 0.062 0.000 2.319 169 L HA 0.603 4.933 4.340 -0.017 0.000 0.280 169 L C 1.178 178.066 176.870 0.030 0.000 1.099 169 L CA 0.178 55.046 54.840 0.047 0.000 0.828 169 L CB 1.523 43.603 42.059 0.035 0.000 1.150 169 L HN 0.404 nan 8.230 nan 0.000 0.442 170 V N 3.969 123.898 119.914 0.025 0.000 2.436 170 V HA 0.200 4.310 4.120 -0.017 0.000 0.240 170 V C 0.464 176.565 176.094 0.010 0.000 1.040 170 V CA 1.154 63.464 62.300 0.016 0.000 1.052 170 V CB -0.350 31.482 31.823 0.015 0.000 0.707 170 V HN 0.955 nan 8.190 nan 0.000 0.469 171 E N -1.312 118.893 120.200 0.008 0.000 2.422 171 E HA 0.576 4.915 4.350 -0.017 0.000 0.280 171 E C -0.715 175.886 176.600 0.002 0.000 1.091 171 E CA -0.402 56.001 56.400 0.004 0.000 0.849 171 E CB 1.670 31.371 29.700 0.002 0.000 1.353 171 E HN 0.230 nan 8.360 nan 0.000 0.449 172 G N 0.353 109.153 108.800 -0.000 0.000 2.601 172 G HA2 0.534 4.484 3.960 -0.017 0.000 0.291 172 G HA3 0.534 4.484 3.960 -0.017 0.000 0.291 172 G C -1.725 173.172 174.900 -0.004 0.000 1.456 172 G CA -0.910 44.188 45.100 -0.003 0.000 0.804 172 G HN 0.365 nan 8.290 nan 0.000 0.499 173 L N 0.845 122.064 121.223 -0.006 0.000 2.362 173 L HA 0.727 5.057 4.340 -0.017 0.000 0.271 173 L C -0.124 176.741 176.870 -0.008 0.000 1.002 173 L CA -0.836 54.000 54.840 -0.006 0.000 0.818 173 L CB 2.427 44.482 42.059 -0.007 0.000 1.298 173 L HN 0.563 nan 8.230 nan 0.000 0.420 174 M N 1.803 121.400 119.600 -0.006 0.000 2.393 174 M HA 0.533 5.002 4.480 -0.017 0.000 0.316 174 M C -1.416 174.883 176.300 -0.001 0.000 1.087 174 M CA -0.096 55.200 55.300 -0.006 0.000 0.937 174 M CB 2.173 34.772 32.600 -0.002 0.000 1.668 174 M HN 0.522 nan 8.290 nan 0.000 0.438 175 T N 2.352 116.904 114.554 -0.004 0.000 2.824 175 T HA 0.355 4.695 4.350 -0.017 0.000 0.282 175 T C -0.802 173.911 174.700 0.020 0.000 0.993 175 T CA -0.360 61.745 62.100 0.007 0.000 0.967 175 T CB 1.587 70.452 68.868 -0.004 0.000 0.960 175 T HN 0.698 nan 8.240 nan 0.000 0.441 176 T N 3.524 118.116 114.554 0.063 0.000 2.756 176 T HA 0.538 4.878 4.350 -0.017 0.000 0.290 176 T C -0.241 174.525 174.700 0.110 0.000 0.985 176 T CA -0.638 61.532 62.100 0.117 0.000 0.955 176 T CB -0.285 68.729 68.868 0.243 0.000 0.930 176 T HN 0.351 nan 8.240 nan 0.000 0.451 177 I N 6.794 127.394 120.570 0.051 0.000 2.308 177 I HA 0.310 4.470 4.170 -0.017 0.000 0.293 177 I C 0.570 176.719 176.117 0.053 0.000 1.078 177 I CA -0.279 61.047 61.300 0.044 0.000 1.292 177 I CB 0.215 38.209 38.000 -0.010 0.000 1.423 177 I HN 0.541 nan 8.210 nan 0.000 0.493 178 H N 5.271 124.341 119.070 0.000 0.000 2.572 178 H HA 0.710 5.256 4.556 -0.017 0.000 0.359 178 H C -0.587 174.729 175.328 -0.020 0.000 1.134 178 H CA -0.883 55.148 56.048 -0.028 0.000 1.187 178 H CB 2.053 31.825 29.762 0.016 0.000 1.597 178 H HN 0.634 nan 8.280 nan 0.000 0.524 179 A N 3.701 126.576 122.820 0.093 0.000 2.425 179 A HA 0.238 4.548 4.320 -0.017 0.000 0.242 179 A C -0.585 177.112 177.584 0.188 0.000 1.077 179 A CA -0.314 51.754 52.037 0.051 0.000 0.781 179 A CB -0.355 18.558 19.000 -0.144 0.000 1.020 179 A HN 0.649 nan 8.150 nan 0.000 0.494 180 Y N 0.278 120.643 120.300 0.108 0.000 2.326 180 Y HA 0.560 5.099 4.550 -0.018 0.000 0.333 180 Y C 0.638 176.580 175.900 0.070 0.000 1.240 180 Y CA -0.272 57.869 58.100 0.068 0.000 1.365 180 Y CB 0.198 38.682 38.460 0.039 0.000 1.289 180 Y HN 0.752 nan 8.280 nan 0.000 0.548 181 T N -1.576 113.097 114.554 0.198 0.000 2.858 181 T HA 0.519 4.859 4.350 -0.017 0.000 0.285 181 T C 1.066 175.863 174.700 0.162 0.000 1.052 181 T CA -0.564 61.605 62.100 0.115 0.000 1.009 181 T CB 1.179 70.080 68.868 0.056 0.000 1.241 181 T HN 0.883 nan 8.240 nan 0.000 0.542 182 G N 0.415 109.286 108.800 0.118 0.000 2.498 182 G HA2 -0.100 3.850 3.960 -0.017 0.000 0.219 182 G HA3 -0.100 3.850 3.960 -0.017 0.000 0.219 182 G C 0.980 175.955 174.900 0.124 0.000 1.119 182 G CA 0.868 46.043 45.100 0.125 0.000 0.766 182 G HN 0.940 nan 8.290 nan 0.000 0.552 183 D N -0.080 120.390 120.400 0.117 0.000 2.336 183 D HA 0.001 4.631 4.640 -0.017 0.000 0.229 183 D C 0.736 177.162 176.300 0.211 0.000 1.061 183 D CA 0.075 54.163 54.000 0.147 0.000 0.875 183 D CB -0.050 40.823 40.800 0.123 0.000 0.904 183 D HN 0.313 nan 8.370 nan 0.000 0.525 184 Q N 0.207 120.100 119.800 0.154 0.000 2.226 184 Q HA 0.305 4.635 4.340 -0.017 0.000 0.256 184 Q C -0.352 175.718 176.000 0.117 0.000 0.962 184 Q CA -0.890 54.989 55.803 0.127 0.000 0.887 184 Q CB 1.199 29.985 28.738 0.080 0.000 1.282 184 Q HN -0.017 nan 8.270 nan 0.000 0.449 185 N N 0.366 119.127 118.700 0.103 0.000 2.525 185 N HA 0.062 4.792 4.740 -0.017 0.000 0.271 185 N C 0.480 175.992 175.510 0.004 0.000 1.194 185 N CA 0.149 53.237 53.050 0.063 0.000 0.964 185 N CB 1.032 39.560 38.487 0.069 0.000 1.126 185 N HN 0.539 nan 8.380 nan 0.000 0.452 186 T N 0.492 115.046 114.554 -0.000 0.000 2.737 186 T HA -0.053 4.287 4.350 -0.017 0.000 0.265 186 T C 0.585 175.260 174.700 -0.043 0.000 1.038 186 T CA 1.197 63.277 62.100 -0.033 0.000 1.144 186 T CB 0.094 68.956 68.868 -0.009 0.000 0.866 186 T HN 0.398 nan 8.240 nan 0.000 0.434 187 Q N 1.218 121.007 119.800 -0.019 0.000 2.387 187 Q HA 0.285 4.614 4.340 -0.017 0.000 0.273 187 Q C -1.179 174.816 176.000 -0.008 0.000 1.089 187 Q CA -0.714 55.078 55.803 -0.019 0.000 0.824 187 Q CB 1.248 29.979 28.738 -0.011 0.000 1.367 187 Q HN 0.212 nan 8.270 nan 0.000 0.443 188 D N 1.504 121.898 120.400 -0.011 0.000 2.819 188 D HA 0.174 4.804 4.640 -0.017 0.000 0.236 188 D C -0.550 175.756 176.300 0.010 0.000 1.181 188 D CA 0.900 54.900 54.000 -0.001 0.000 0.855 188 D CB 0.140 40.937 40.800 -0.005 0.000 1.146 188 D HN 0.562 nan 8.370 nan 0.000 0.540 189 A N 3.707 126.542 122.820 0.025 0.000 2.599 189 A HA 0.641 4.951 4.320 -0.017 0.000 0.290 189 A C -2.809 174.803 177.584 0.047 0.000 1.101 189 A CA -1.420 50.635 52.037 0.029 0.000 0.674 189 A CB 1.092 20.107 19.000 0.025 0.000 1.277 189 A HN 0.221 nan 8.150 nan 0.000 0.419 190 P HA 0.112 nan 4.420 nan 0.000 0.265 190 P C -0.874 176.466 177.300 0.066 0.000 1.193 190 P CA 0.513 63.641 63.100 0.046 0.000 0.765 190 P CB 0.161 31.873 31.700 0.021 0.000 0.823 191 H N 3.457 122.528 119.070 0.001 0.000 2.467 191 H HA 0.229 4.776 4.556 -0.017 0.000 0.326 191 H C 1.280 176.610 175.328 0.003 0.000 1.094 191 H CA -0.511 55.538 56.048 0.002 0.000 1.253 191 H CB 0.952 30.712 29.762 -0.004 0.000 1.439 191 H HN 0.328 nan 8.280 nan 0.000 0.479 192 R N 2.944 123.104 120.500 -0.567 0.000 2.140 192 R HA -0.178 4.152 4.340 -0.017 0.000 0.250 192 R C 1.049 177.253 176.300 -0.161 0.000 1.150 192 R CA 2.023 57.933 56.100 -0.318 0.000 0.966 192 R CB 0.214 30.299 30.300 -0.358 0.000 0.869 192 R HN 0.516 nan 8.270 nan 0.000 0.445 193 K N -1.583 118.757 120.400 -0.099 0.000 2.397 193 K HA 0.145 4.455 4.320 -0.017 0.000 0.202 193 K C 0.406 177.106 176.600 0.166 0.000 1.022 193 K CA 0.488 56.834 56.287 0.097 0.000 1.141 193 K CB 1.169 33.757 32.500 0.147 0.000 0.857 193 K HN 0.419 nan 8.250 nan 0.000 0.514 194 G N 1.817 110.728 108.800 0.186 0.000 2.155 194 G HA2 -0.271 3.679 3.960 -0.017 0.000 0.257 194 G HA3 -0.271 3.679 3.960 -0.017 0.000 0.257 194 G C -0.312 174.644 174.900 0.092 0.000 0.983 194 G CA 0.343 45.513 45.100 0.117 0.000 0.676 194 G HN 0.432 nan 8.290 nan 0.000 0.528 195 D N 0.521 120.982 120.400 0.101 0.000 2.336 195 D HA 0.269 4.899 4.640 -0.017 0.000 0.249 195 D C 1.514 177.748 176.300 -0.109 0.000 1.213 195 D CA -0.230 53.716 54.000 -0.091 0.000 0.870 195 D CB 0.400 41.032 40.800 -0.280 0.000 1.076 195 D HN 0.366 nan 8.370 nan 0.000 0.483 196 K N 2.675 123.042 120.400 -0.054 0.000 2.442 196 K HA -0.042 4.268 4.320 -0.017 0.000 0.198 196 K C 1.612 178.178 176.600 -0.056 0.000 1.042 196 K CA 0.578 56.845 56.287 -0.034 0.000 0.958 196 K CB 0.638 33.127 32.500 -0.018 0.000 0.766 196 K HN 0.326 nan 8.250 nan 0.000 0.474 197 R N 0.040 120.483 120.500 -0.095 0.000 2.103 197 R HA 0.127 4.457 4.340 -0.017 0.000 0.212 197 R C 2.040 178.262 176.300 -0.131 0.000 1.107 197 R CA 0.278 56.322 56.100 -0.093 0.000 1.025 197 R CB 0.065 30.318 30.300 -0.078 0.000 0.929 197 R HN -0.007 nan 8.270 nan 0.000 0.456 198 R N 0.663 121.016 120.500 -0.245 0.000 2.241 198 R HA -0.034 4.296 4.340 -0.017 0.000 0.224 198 R C 1.944 178.123 176.300 -0.201 0.000 1.101 198 R CA 0.947 56.858 56.100 -0.316 0.000 0.995 198 R CB -0.139 29.777 30.300 -0.641 0.000 0.870 198 R HN 0.191 nan 8.270 nan 0.000 0.463 199 A N 1.143 123.884 122.820 -0.132 0.000 2.067 199 A HA -0.069 4.241 4.320 -0.017 0.000 0.219 199 A C 0.757 178.352 177.584 0.018 0.000 1.158 199 A CA 0.768 52.828 52.037 0.037 0.000 0.661 199 A CB -0.014 19.015 19.000 0.049 0.000 0.801 199 A HN 0.039 nan 8.150 nan 0.000 0.452 200 R N -0.300 120.188 120.500 -0.020 0.000 2.531 200 R HA 0.459 4.789 4.340 -0.017 0.000 0.273 200 R C 0.310 176.588 176.300 -0.037 0.000 1.070 200 R CA 0.188 56.273 56.100 -0.024 0.000 1.112 200 R CB -0.162 30.119 30.300 -0.032 0.000 1.049 200 R HN 0.231 nan 8.270 nan 0.000 0.508 201 A N 1.901 124.695 122.820 -0.044 0.000 2.540 201 A HA 0.083 4.393 4.320 -0.017 0.000 0.268 201 A C 1.455 178.967 177.584 -0.120 0.000 1.061 201 A CA 0.843 52.836 52.037 -0.073 0.000 0.821 201 A CB -0.322 18.639 19.000 -0.064 0.000 0.970 201 A HN 0.848 nan 8.150 nan 0.000 0.524 202 A N 3.108 125.819 122.820 -0.182 0.000 1.933 202 A HA 0.177 4.487 4.320 -0.017 0.000 0.218 202 A C 1.984 179.317 177.584 -0.418 0.000 1.175 202 A CA 1.859 53.730 52.037 -0.277 0.000 0.628 202 A CB -0.264 18.521 19.000 -0.358 0.000 0.814 202 A HN 1.821 nan 8.150 nan 0.000 0.444 203 A N -1.175 121.370 122.820 -0.457 0.000 2.460 203 A HA 0.369 4.679 4.320 -0.017 0.000 0.258 203 A C 0.823 178.315 177.584 -0.153 0.000 1.300 203 A CA 0.137 51.926 52.037 -0.413 0.000 0.913 203 A CB 0.126 18.869 19.000 -0.428 0.000 1.031 203 A HN 0.281 nan 8.150 nan 0.000 0.512 204 E N -0.282 119.847 120.200 -0.117 0.000 2.715 204 E HA 0.163 4.503 4.350 -0.017 0.000 0.224 204 E C -1.058 175.519 176.600 -0.039 0.000 0.962 204 E CA 0.017 56.381 56.400 -0.060 0.000 1.145 204 E CB 0.154 29.821 29.700 -0.055 0.000 1.083 204 E HN 0.666 nan 8.360 nan 0.000 0.506 205 N N 0.043 118.720 118.700 -0.038 0.000 2.396 205 N HA 0.413 5.143 4.740 -0.017 0.000 0.275 205 N C -0.974 174.535 175.510 -0.001 0.000 1.218 205 N CA -0.560 52.478 53.050 -0.020 0.000 0.812 205 N CB 2.217 40.688 38.487 -0.027 0.000 1.592 205 N HN -0.146 nan 8.380 nan 0.000 0.480 206 I N 1.989 122.562 120.570 0.006 0.000 2.352 206 I HA 0.320 4.480 4.170 -0.017 0.000 0.290 206 I C -0.499 175.621 176.117 0.004 0.000 1.036 206 I CA -0.082 61.227 61.300 0.015 0.000 1.336 206 I CB 0.330 38.338 38.000 0.013 0.000 1.407 206 I HN 0.313 nan 8.210 nan 0.000 0.497 207 I N 8.694 129.268 120.570 0.007 0.000 2.439 207 I HA 0.328 4.488 4.170 -0.017 0.000 0.283 207 I C -2.437 173.674 176.117 -0.010 0.000 1.023 207 I CA -2.118 59.177 61.300 -0.009 0.000 1.100 207 I CB 1.599 39.588 38.000 -0.019 0.000 1.238 207 I HN 0.230 nan 8.210 nan 0.000 0.445 208 P HA 0.187 nan 4.420 nan 0.000 0.271 208 P C -0.904 176.378 177.300 -0.030 0.000 1.216 208 P CA -0.148 62.943 63.100 -0.015 0.000 0.776 208 P CB 0.674 32.365 31.700 -0.015 0.000 0.881 209 N N -0.349 118.333 118.700 -0.030 0.000 2.859 209 N HA 0.229 4.958 4.740 -0.017 0.000 0.250 209 N C -1.091 174.396 175.510 -0.037 0.000 1.341 209 N CA -0.454 52.568 53.050 -0.047 0.000 0.881 209 N CB 1.572 40.018 38.487 -0.069 0.000 1.516 209 N HN 0.394 nan 8.380 nan 0.000 0.503 210 S N 0.005 115.680 115.700 -0.041 0.000 2.617 210 S HA 0.566 5.025 4.470 -0.017 0.000 0.269 210 S C -0.126 174.455 174.600 -0.032 0.000 1.292 210 S CA -0.169 58.013 58.200 -0.030 0.000 1.010 210 S CB 1.798 64.982 63.200 -0.028 0.000 0.944 210 S HN 0.524 nan 8.310 nan 0.000 0.536 211 T N -0.216 114.328 114.554 -0.017 0.000 3.012 211 T HA 0.550 4.890 4.350 -0.017 0.000 0.330 211 T C 0.827 175.525 174.700 -0.004 0.000 1.321 211 T CA -0.102 61.990 62.100 -0.012 0.000 1.067 211 T CB 0.945 69.815 68.868 0.003 0.000 1.235 211 T HN 0.891 nan 8.240 nan 0.000 0.479 212 G N 1.531 110.329 108.800 -0.003 0.000 2.712 212 G HA2 0.289 4.239 3.960 -0.017 0.000 0.212 212 G HA3 0.289 4.239 3.960 -0.017 0.000 0.212 212 G C 1.702 176.604 174.900 0.004 0.000 1.142 212 G CA 0.871 45.972 45.100 0.001 0.000 0.789 212 G HN 1.079 nan 8.290 nan 0.000 0.535 213 A N 1.405 124.229 122.820 0.007 0.000 1.896 213 A HA -0.020 4.290 4.320 -0.017 0.000 0.220 213 A C 2.751 180.333 177.584 -0.002 0.000 1.206 213 A CA 2.784 54.823 52.037 0.004 0.000 0.647 213 A CB -0.821 18.181 19.000 0.005 0.000 0.828 213 A HN 0.812 nan 8.150 nan 0.000 0.455 214 A N -1.352 121.467 122.820 -0.002 0.000 1.903 214 A HA 0.022 4.332 4.320 -0.017 0.000 0.213 214 A C 2.089 179.671 177.584 -0.003 0.000 1.185 214 A CA 1.687 53.721 52.037 -0.005 0.000 0.628 214 A CB -0.383 18.614 19.000 -0.004 0.000 0.830 214 A HN 0.513 nan 8.150 nan 0.000 0.446 215 K N -0.179 120.220 120.400 -0.001 0.000 2.074 215 K HA -0.106 4.204 4.320 -0.017 0.000 0.209 215 K C 1.517 178.118 176.600 0.001 0.000 1.048 215 K CA 1.437 57.724 56.287 -0.000 0.000 0.926 215 K CB -0.233 32.267 32.500 0.000 0.000 0.713 215 K HN 0.394 nan 8.250 nan 0.000 0.444 216 A N 0.153 122.975 122.820 0.003 0.000 2.415 216 A HA 0.104 4.414 4.320 -0.017 0.000 0.248 216 A C 1.415 179.002 177.584 0.005 0.000 1.299 216 A CA -0.136 51.905 52.037 0.006 0.000 0.899 216 A CB -0.220 18.787 19.000 0.012 0.000 0.997 216 A HN 0.321 nan 8.150 nan 0.000 0.506 217 I N 0.376 120.945 120.570 -0.000 0.000 2.454 217 I HA -0.138 4.022 4.170 -0.017 0.000 0.254 217 I C 2.201 178.314 176.117 -0.006 0.000 1.156 217 I CA 1.355 62.652 61.300 -0.005 0.000 1.433 217 I CB -0.446 37.547 38.000 -0.012 0.000 1.082 217 I HN 0.287 nan 8.210 nan 0.000 0.432 218 G N -0.286 108.512 108.800 -0.004 0.000 2.498 218 G HA2 -0.254 3.696 3.960 -0.017 0.000 0.219 218 G HA3 -0.254 3.696 3.960 -0.017 0.000 0.219 218 G C 1.755 176.654 174.900 -0.001 0.000 1.119 218 G CA 0.561 45.658 45.100 -0.004 0.000 0.766 218 G HN 0.377 nan 8.290 nan 0.000 0.552 219 K N -0.449 119.953 120.400 0.004 0.000 2.217 219 K HA 0.110 4.419 4.320 -0.017 0.000 0.202 219 K C 2.267 178.871 176.600 0.006 0.000 1.051 219 K CA 0.471 56.764 56.287 0.009 0.000 0.952 219 K CB 0.188 32.699 32.500 0.019 0.000 0.736 219 K HN 0.251 nan 8.250 nan 0.000 0.453 220 V N 0.739 120.653 119.914 0.001 0.000 2.672 220 V HA 0.069 4.179 4.120 -0.017 0.000 0.242 220 V C 0.835 176.914 176.094 -0.024 0.000 1.059 220 V CA 0.749 63.044 62.300 -0.008 0.000 1.081 220 V CB 0.172 31.991 31.823 -0.006 0.000 0.752 220 V HN 0.141 nan 8.190 nan 0.000 0.472 221 I N 1.041 121.596 120.570 -0.024 0.000 2.555 221 I HA 0.260 4.420 4.170 -0.017 0.000 0.275 221 I C -2.025 174.079 176.117 -0.022 0.000 1.082 221 I CA -1.560 59.722 61.300 -0.031 0.000 1.167 221 I CB 1.782 39.760 38.000 -0.037 0.000 1.312 221 I HN 0.093 nan 8.210 nan 0.000 0.493 222 P HA -0.204 nan 4.420 nan 0.000 0.218 222 P C 1.274 178.566 177.300 -0.014 0.000 1.148 222 P CA 1.161 64.253 63.100 -0.014 0.000 0.822 222 P CB 0.112 31.803 31.700 -0.014 0.000 0.784 223 E N 0.689 120.879 120.200 -0.018 0.000 2.511 223 E HA -0.091 4.248 4.350 -0.017 0.000 0.196 223 E C 1.239 177.833 176.600 -0.011 0.000 1.066 223 E CA 0.690 57.081 56.400 -0.015 0.000 0.871 223 E CB -0.702 28.986 29.700 -0.019 0.000 0.863 223 E HN 0.425 nan 8.360 nan 0.000 0.520 224 I N -1.907 118.656 120.570 -0.010 0.000 3.966 224 I HA 0.326 4.486 4.170 -0.017 0.000 0.324 224 I C -0.194 175.919 176.117 -0.005 0.000 1.517 224 I CA -0.851 60.445 61.300 -0.006 0.000 1.117 224 I CB 0.254 38.250 38.000 -0.006 0.000 1.190 224 I HN -0.321 nan 8.210 nan 0.000 0.466 225 D N 2.686 123.082 120.400 -0.006 0.000 2.586 225 D HA 0.220 4.850 4.640 -0.017 0.000 0.234 225 D C 1.564 177.863 176.300 -0.002 0.000 1.132 225 D CA 2.276 56.274 54.000 -0.004 0.000 0.860 225 D CB 0.722 41.520 40.800 -0.003 0.000 1.159 225 D HN 0.638 nan 8.370 nan 0.000 0.490 226 G N 3.825 112.625 108.800 -0.001 0.000 2.179 226 G HA2 -0.357 3.593 3.960 -0.017 0.000 0.260 226 G HA3 -0.357 3.593 3.960 -0.017 0.000 0.260 226 G C 1.145 176.045 174.900 -0.001 0.000 0.977 226 G CA 0.635 45.734 45.100 -0.001 0.000 0.641 226 G HN 0.587 nan 8.290 nan 0.000 0.533 227 K N -0.561 119.838 120.400 -0.001 0.000 2.400 227 K HA 0.397 4.706 4.320 -0.017 0.000 0.194 227 K C 0.845 177.445 176.600 -0.000 0.000 1.033 227 K CA 0.324 56.611 56.287 0.000 0.000 1.021 227 K CB 0.291 32.792 32.500 0.002 0.000 0.808 227 K HN 0.398 nan 8.250 nan 0.000 0.505 228 L N 0.513 121.735 121.223 -0.002 0.000 2.354 228 L HA 0.414 4.744 4.340 -0.017 0.000 0.269 228 L C -0.702 176.166 176.870 -0.003 0.000 1.005 228 L CA -0.897 53.941 54.840 -0.003 0.000 0.819 228 L CB 1.716 43.772 42.059 -0.005 0.000 1.311 228 L HN -0.097 nan 8.230 nan 0.000 0.423 229 D N -0.217 120.181 120.400 -0.003 0.000 2.677 229 D HA 0.829 5.458 4.640 -0.017 0.000 0.298 229 D C -0.625 175.674 176.300 -0.002 0.000 1.250 229 D CA 0.383 54.382 54.000 -0.002 0.000 0.888 229 D CB 2.650 43.449 40.800 -0.002 0.000 1.397 229 D HN 0.743 nan 8.370 nan 0.000 0.461 230 G N -1.627 107.173 108.800 -0.001 0.000 2.362 230 G HA2 0.538 4.488 3.960 -0.017 0.000 0.288 230 G HA3 0.538 4.488 3.960 -0.017 0.000 0.288 230 G C -0.673 174.229 174.900 0.003 0.000 1.305 230 G CA 0.126 45.226 45.100 0.000 0.000 0.910 230 G HN 0.833 nan 8.290 nan 0.000 0.518 231 G N -1.569 107.235 108.800 0.007 0.000 2.911 231 G HA2 1.025 4.975 3.960 -0.017 0.000 0.299 231 G HA3 1.025 4.975 3.960 -0.017 0.000 0.299 231 G C -0.837 174.077 174.900 0.023 0.000 1.283 231 G CA 0.513 45.618 45.100 0.008 0.000 0.805 231 G HN 2.137 nan 8.290 nan 0.000 0.548 232 A N -0.691 122.141 122.820 0.019 0.000 2.435 232 A HA 0.768 5.077 4.320 -0.017 0.000 0.304 232 A C -1.146 176.454 177.584 0.027 0.000 1.064 232 A CA -0.562 51.498 52.037 0.039 0.000 0.727 232 A CB 1.987 21.005 19.000 0.030 0.000 1.284 232 A HN 0.362 nan 8.150 nan 0.000 0.415 233 Q N 1.924 121.752 119.800 0.047 0.000 2.348 233 Q HA 0.365 4.695 4.340 -0.017 0.000 0.265 233 Q C -0.830 175.214 176.000 0.072 0.000 0.998 233 Q CA -0.541 55.287 55.803 0.041 0.000 0.831 233 Q CB 1.817 30.575 28.738 0.032 0.000 1.251 233 Q HN 0.588 nan 8.270 nan 0.000 0.456 234 R N 1.610 122.145 120.500 0.058 0.000 2.221 234 R HA 0.442 4.772 4.340 -0.017 0.000 0.327 234 R C 0.214 176.578 176.300 0.106 0.000 1.033 234 R CA -0.286 55.871 56.100 0.095 0.000 0.887 234 R CB 0.748 31.082 30.300 0.057 0.000 1.057 234 R HN 0.502 nan 8.270 nan 0.000 0.455 235 V N 0.568 120.569 119.914 0.145 0.000 3.126 235 V HA 0.610 4.720 4.120 -0.017 0.000 0.314 235 V C -2.439 173.787 176.094 0.221 0.000 1.138 235 V CA -2.697 59.682 62.300 0.132 0.000 1.034 235 V CB 2.427 34.307 31.823 0.095 0.000 1.075 235 V HN 0.430 nan 8.190 nan 0.000 0.442 236 P HA 0.256 nan 4.420 nan 0.000 0.225 236 P C -0.361 177.105 177.300 0.276 0.000 1.768 236 P CA 0.212 63.468 63.100 0.259 0.000 0.943 236 P CB -0.294 31.467 31.700 0.102 0.000 1.936 237 V N -2.858 117.193 119.914 0.228 0.000 2.715 237 V HA 0.791 4.900 4.120 -0.017 0.000 0.310 237 V C 1.064 177.043 176.094 -0.191 0.000 1.054 237 V CA -0.773 61.572 62.300 0.076 0.000 0.928 237 V CB 1.686 33.518 31.823 0.016 0.000 1.007 237 V HN 0.025 nan 8.190 nan 0.000 0.437 238 A N 2.328 124.984 122.820 -0.273 0.000 2.072 238 A HA 0.427 4.737 4.320 -0.017 0.000 0.216 238 A C 1.136 178.480 177.584 -0.399 0.000 1.156 238 A CA 1.355 53.036 52.037 -0.594 0.000 0.701 238 A CB -0.151 18.700 19.000 -0.247 0.000 0.816 238 A HN 1.246 nan 8.150 nan 0.000 0.458 239 T N -2.392 112.023 114.554 -0.232 0.000 2.893 239 T HA 0.525 4.865 4.350 -0.017 0.000 0.337 239 T C -0.834 173.778 174.700 -0.147 0.000 1.587 239 T CA 0.656 62.649 62.100 -0.178 0.000 1.066 239 T CB 1.129 69.924 68.868 -0.122 0.000 1.414 239 T HN 1.910 nan 8.240 nan 0.000 0.488 240 G N 2.005 110.696 108.800 -0.182 0.000 3.233 240 G HA2 0.338 4.288 3.960 -0.017 0.000 0.686 240 G HA3 0.338 4.288 3.960 -0.017 0.000 0.686 240 G C -0.751 174.014 174.900 -0.225 0.000 1.153 240 G CA -0.141 44.863 45.100 -0.160 0.000 0.853 240 G HN 0.981 nan 8.290 nan 0.000 0.582 241 S N 0.086 115.571 115.700 -0.359 0.000 2.638 241 S HA 0.865 5.325 4.470 -0.017 0.000 0.274 241 S C -1.109 173.337 174.600 -0.256 0.000 1.157 241 S CA -0.830 57.052 58.200 -0.529 0.000 0.826 241 S CB 2.173 64.591 63.200 -1.304 0.000 1.139 241 S HN 1.685 nan 8.310 nan 0.000 0.474 242 L N 1.384 122.508 121.223 -0.165 0.000 2.436 242 L HA 0.681 5.011 4.340 -0.017 0.000 0.268 242 L C -1.078 175.786 176.870 -0.009 0.000 0.974 242 L CA 0.189 54.890 54.840 -0.233 0.000 0.826 242 L CB 2.093 43.773 42.059 -0.631 0.000 1.291 242 L HN 0.697 nan 8.230 nan 0.000 0.406 243 T N 3.853 118.418 114.554 0.019 0.000 2.770 243 T HA 0.469 4.809 4.350 -0.017 0.000 0.283 243 T C -0.745 173.897 174.700 -0.097 0.000 0.988 243 T CA -0.433 61.673 62.100 0.010 0.000 0.957 243 T CB 0.842 69.713 68.868 0.006 0.000 0.930 243 T HN 0.533 nan 8.240 nan 0.000 0.443 244 E N 2.364 122.514 120.200 -0.083 0.000 2.151 244 E HA 0.505 4.845 4.350 -0.017 0.000 0.275 244 E C -1.137 175.434 176.600 -0.048 0.000 0.936 244 E CA -0.882 55.463 56.400 -0.092 0.000 0.777 244 E CB 2.013 31.656 29.700 -0.094 0.000 1.108 244 E HN 0.213 nan 8.360 nan 0.000 0.401 245 L N 2.347 123.548 121.223 -0.037 0.000 2.381 245 L HA 0.394 4.724 4.340 -0.017 0.000 0.274 245 L C -1.084 175.777 176.870 -0.015 0.000 0.988 245 L CA -0.153 54.678 54.840 -0.015 0.000 0.824 245 L CB 2.221 44.284 42.059 0.006 0.000 1.263 245 L HN 0.367 nan 8.230 nan 0.000 0.410 246 T N 4.926 119.471 114.554 -0.015 0.000 2.815 246 T HA 0.687 5.027 4.350 -0.017 0.000 0.289 246 T C -0.665 174.027 174.700 -0.014 0.000 1.000 246 T CA -0.422 61.667 62.100 -0.018 0.000 0.958 246 T CB 1.207 70.062 68.868 -0.020 0.000 0.944 246 T HN 0.553 nan 8.240 nan 0.000 0.442 247 V N 0.960 120.863 119.914 -0.018 0.000 3.102 247 V HA 0.921 5.030 4.120 -0.017 0.000 0.312 247 V C -0.778 175.305 176.094 -0.019 0.000 1.135 247 V CA -0.969 61.323 62.300 -0.014 0.000 1.022 247 V CB 2.013 33.830 31.823 -0.010 0.000 1.056 247 V HN 0.525 nan 8.190 nan 0.000 0.436 248 V N 3.579 123.488 119.914 -0.009 0.000 2.459 248 V HA 0.568 4.678 4.120 -0.017 0.000 0.295 248 V C -0.115 175.982 176.094 0.005 0.000 1.029 248 V CA -0.369 61.927 62.300 -0.006 0.000 0.874 248 V CB 1.234 33.056 31.823 -0.001 0.000 0.985 248 V HN 0.803 nan 8.190 nan 0.000 0.438 249 L N 3.036 124.264 121.223 0.008 0.000 2.330 249 L HA 0.555 4.885 4.340 -0.017 0.000 0.271 249 L C 1.205 178.106 176.870 0.052 0.000 1.013 249 L CA -0.569 54.295 54.840 0.041 0.000 0.816 249 L CB 1.920 44.005 42.059 0.043 0.000 1.287 249 L HN 0.574 nan 8.230 nan 0.000 0.435 250 E N 0.647 120.889 120.200 0.071 0.000 2.047 250 E HA -0.070 4.269 4.350 -0.017 0.000 0.191 250 E C 0.026 176.667 176.600 0.068 0.000 0.987 250 E CA 1.007 57.441 56.400 0.057 0.000 0.799 250 E CB 0.181 29.911 29.700 0.050 0.000 0.752 250 E HN 0.418 nan 8.360 nan 0.000 0.449 251 K N 1.458 121.926 120.400 0.113 0.000 2.355 251 K HA 0.064 4.373 4.320 -0.017 0.000 0.270 251 K C 0.172 176.832 176.600 0.099 0.000 1.003 251 K CA 0.014 56.375 56.287 0.123 0.000 0.957 251 K CB 0.634 33.253 32.500 0.198 0.000 0.939 251 K HN -0.062 nan 8.250 nan 0.000 0.482 252 Q N 1.157 121.001 119.800 0.074 0.000 2.241 252 Q HA 0.125 4.454 4.340 -0.017 0.000 0.262 252 Q C -0.602 175.428 176.000 0.051 0.000 1.014 252 Q CA -0.379 55.453 55.803 0.048 0.000 0.885 252 Q CB 1.202 29.960 28.738 0.033 0.000 1.311 252 Q HN 0.661 nan 8.270 nan 0.000 0.461 253 D N -0.272 120.147 120.400 0.031 0.000 2.708 253 D HA -0.144 4.486 4.640 -0.017 0.000 0.236 253 D C -0.396 175.926 176.300 0.037 0.000 1.146 253 D CA 0.412 54.429 54.000 0.028 0.000 0.662 253 D CB -1.493 39.324 40.800 0.029 0.000 1.059 253 D HN 0.152 nan 8.370 nan 0.000 0.428 254 V N 0.665 120.593 119.914 0.023 0.000 2.715 254 V HA 0.286 4.396 4.120 -0.017 0.000 0.299 254 V C 1.360 177.443 176.094 -0.019 0.000 1.054 254 V CA 0.471 62.773 62.300 0.003 0.000 1.077 254 V CB 1.580 33.331 31.823 -0.119 0.000 0.972 254 V HN 0.397 nan 8.190 nan 0.000 0.484 255 T N 0.740 115.293 114.554 -0.000 0.000 2.942 255 T HA 0.493 4.833 4.350 -0.017 0.000 0.289 255 T C 0.942 175.639 174.700 -0.005 0.000 1.044 255 T CA -0.559 61.543 62.100 0.004 0.000 1.023 255 T CB 1.663 70.550 68.868 0.032 0.000 1.123 255 T HN 0.124 nan 8.240 nan 0.000 0.512 256 V N 1.618 121.537 119.914 0.009 0.000 2.250 256 V HA -0.216 3.894 4.120 -0.017 0.000 0.250 256 V C 2.717 178.851 176.094 0.067 0.000 1.060 256 V CA 2.475 64.795 62.300 0.033 0.000 1.030 256 V CB -1.084 30.761 31.823 0.037 0.000 0.643 256 V HN 0.953 nan 8.190 nan 0.000 0.445 257 E N -0.128 120.112 120.200 0.068 0.000 2.085 257 E HA -0.259 4.081 4.350 -0.017 0.000 0.194 257 E C 2.252 178.911 176.600 0.099 0.000 0.994 257 E CA 1.544 57.994 56.400 0.083 0.000 0.801 257 E CB -0.379 29.360 29.700 0.065 0.000 0.743 257 E HN 0.693 nan 8.360 nan 0.000 0.453 258 Q N -0.081 119.784 119.800 0.108 0.000 2.084 258 Q HA -0.119 4.211 4.340 -0.017 0.000 0.202 258 Q C 2.267 178.425 176.000 0.263 0.000 0.978 258 Q CA 1.394 57.310 55.803 0.189 0.000 0.844 258 Q CB -0.102 28.797 28.738 0.268 0.000 0.898 258 Q HN 0.162 nan 8.270 nan 0.000 0.426 259 V N 1.589 121.576 119.914 0.123 0.000 2.307 259 V HA -0.244 3.866 4.120 -0.017 0.000 0.245 259 V C 1.766 177.922 176.094 0.103 0.000 1.045 259 V CA 1.722 64.060 62.300 0.064 0.000 1.024 259 V CB -0.525 31.252 31.823 -0.076 0.000 0.651 259 V HN 0.389 nan 8.190 nan 0.000 0.449 260 N N -0.033 118.758 118.700 0.152 0.000 2.120 260 N HA -0.158 4.571 4.740 -0.017 0.000 0.188 260 N C 1.862 177.429 175.510 0.095 0.000 1.024 260 N CA 1.324 54.512 53.050 0.230 0.000 0.852 260 N CB -0.273 38.410 38.487 0.327 0.000 1.003 260 N HN 0.535 nan 8.380 nan 0.000 0.424 261 E N 0.655 120.883 120.200 0.046 0.000 2.072 261 E HA -0.065 4.275 4.350 -0.017 0.000 0.191 261 E C 1.857 178.408 176.600 -0.082 0.000 0.985 261 E CA 0.898 57.266 56.400 -0.054 0.000 0.801 261 E CB -0.089 29.608 29.700 -0.006 0.000 0.750 261 E HN 0.326 nan 8.360 nan 0.000 0.452 262 A N 1.266 124.091 122.820 0.009 0.000 1.933 262 A HA -0.183 4.127 4.320 -0.017 0.000 0.218 262 A C 2.156 179.710 177.584 -0.051 0.000 1.175 262 A CA 1.320 53.359 52.037 0.004 0.000 0.628 262 A CB -0.321 18.754 19.000 0.125 0.000 0.814 262 A HN 0.135 nan 8.150 nan 0.000 0.444 263 M N -0.551 118.968 119.600 -0.134 0.000 2.132 263 M HA -0.092 4.378 4.480 -0.017 0.000 0.263 263 M C 2.129 178.277 176.300 -0.254 0.000 1.065 263 M CA 1.727 56.891 55.300 -0.226 0.000 1.122 263 M CB -1.073 31.006 32.600 -0.868 0.000 1.365 263 M HN 0.517 nan 8.290 nan 0.000 0.411 264 K N 0.532 120.658 120.400 -0.457 0.000 2.057 264 K HA -0.171 4.138 4.320 -0.017 0.000 0.207 264 K C 1.643 178.029 176.600 -0.356 0.000 1.049 264 K CA 1.318 57.149 56.287 -0.760 0.000 0.931 264 K CB 0.001 31.794 32.500 -1.179 0.000 0.714 264 K HN 0.242 nan 8.250 nan 0.000 0.440 265 N N 0.660 119.224 118.700 -0.226 0.000 2.205 265 N HA -0.149 4.581 4.740 -0.017 0.000 0.186 265 N C 1.307 176.783 175.510 -0.057 0.000 1.015 265 N CA 1.296 54.272 53.050 -0.123 0.000 0.862 265 N CB -0.217 38.214 38.487 -0.093 0.000 0.986 265 N HN 0.268 nan 8.380 nan 0.000 0.429 266 A N 0.376 123.192 122.820 -0.007 0.000 2.238 266 A HA 0.087 4.396 4.320 -0.017 0.000 0.208 266 A C 0.885 178.576 177.584 0.179 0.000 1.177 266 A CA -0.104 51.999 52.037 0.110 0.000 0.804 266 A CB -0.354 18.771 19.000 0.209 0.000 0.823 266 A HN 0.303 nan 8.150 nan 0.000 0.482 267 S N 1.130 116.845 115.700 0.025 0.000 2.576 267 S HA 0.442 4.902 4.470 -0.017 0.000 0.276 267 S C -0.031 174.622 174.600 0.089 0.000 1.339 267 S CA 0.094 58.293 58.200 -0.003 0.000 1.039 267 S CB 0.617 63.729 63.200 -0.147 0.000 0.902 267 S HN 0.728 nan 8.310 nan 0.000 0.516 268 N N -0.040 118.756 118.700 0.160 0.000 3.588 268 N HA 0.196 4.926 4.740 -0.017 0.000 0.340 268 N C 0.351 176.031 175.510 0.284 0.000 1.609 268 N CA -0.339 52.823 53.050 0.187 0.000 0.811 268 N CB -0.034 38.559 38.487 0.178 0.000 2.184 268 N HN 0.578 nan 8.380 nan 0.000 0.577 269 E N -0.206 120.149 120.200 0.258 0.000 2.347 269 E HA 0.050 4.390 4.350 -0.017 0.000 0.196 269 E C 0.314 177.119 176.600 0.341 0.000 1.008 269 E CA 1.166 57.724 56.400 0.263 0.000 0.852 269 E CB -0.266 29.512 29.700 0.130 0.000 0.783 269 E HN 0.444 nan 8.360 nan 0.000 0.505 270 S N -0.246 115.666 115.700 0.353 0.000 2.456 270 S HA 0.117 4.577 4.470 -0.017 0.000 0.224 270 S C -0.029 174.850 174.600 0.464 0.000 1.035 270 S CA -0.185 58.235 58.200 0.366 0.000 0.940 270 S CB 0.008 63.396 63.200 0.313 0.000 0.799 270 S HN 0.294 nan 8.310 nan 0.000 0.508 271 F N 2.731 122.806 119.950 0.210 0.000 2.366 271 F HA 0.667 5.183 4.527 -0.017 0.000 0.366 271 F C 0.348 176.117 175.800 -0.051 0.000 1.096 271 F CA -1.738 56.320 58.000 0.098 0.000 1.060 271 F CB 0.252 39.298 39.000 0.076 0.000 1.282 271 F HN 0.016 nan 8.300 nan 0.000 0.450 272 G N 4.051 112.533 108.800 -0.530 0.000 2.504 272 G HA2 0.321 4.271 3.960 -0.017 0.000 0.288 272 G HA3 0.321 4.271 3.960 -0.017 0.000 0.288 272 G C -2.218 172.304 174.900 -0.629 0.000 1.182 272 G CA -0.357 44.068 45.100 -1.125 0.000 0.894 272 G HN 0.628 nan 8.290 nan 0.000 0.521 273 Y N -0.367 119.626 120.300 -0.512 0.000 2.406 273 Y HA 0.621 5.160 4.550 -0.017 0.000 0.340 273 Y C -0.228 175.601 175.900 -0.118 0.000 0.975 273 Y CA -0.693 57.248 58.100 -0.265 0.000 1.056 273 Y CB 2.558 40.880 38.460 -0.230 0.000 1.210 273 Y HN 0.725 nan 8.280 nan 0.000 0.448 274 T N 4.039 118.280 114.554 -0.521 0.000 2.900 274 T HA 0.358 4.698 4.350 -0.017 0.000 0.303 274 T C -0.496 173.935 174.700 -0.448 0.000 1.142 274 T CA -0.442 61.453 62.100 -0.341 0.000 1.007 274 T CB 1.613 70.393 68.868 -0.147 0.000 1.156 274 T HN 0.872 nan 8.240 nan 0.000 0.490 275 E N 1.255 121.325 120.200 -0.216 0.000 2.660 275 E HA 0.177 4.517 4.350 -0.017 0.000 0.216 275 E C -0.844 175.722 176.600 -0.056 0.000 0.986 275 E CA -0.314 56.012 56.400 -0.123 0.000 1.037 275 E CB 0.591 30.280 29.700 -0.020 0.000 1.041 275 E HN 0.518 nan 8.360 nan 0.000 0.480 276 D N 1.451 121.816 120.400 -0.057 0.000 2.264 276 D HA 0.074 4.704 4.640 -0.017 0.000 0.249 276 D C -0.109 176.171 176.300 -0.032 0.000 1.070 276 D CA -0.025 53.952 54.000 -0.039 0.000 0.912 276 D CB 0.994 41.767 40.800 -0.044 0.000 1.193 276 D HN -0.035 nan 8.370 nan 0.000 0.427 277 E N 1.468 121.656 120.200 -0.021 0.000 2.148 277 E HA 0.150 4.490 4.350 -0.017 0.000 0.308 277 E C 0.262 176.845 176.600 -0.027 0.000 1.278 277 E CA -0.178 56.221 56.400 -0.003 0.000 1.368 277 E CB -0.229 29.473 29.700 0.003 0.000 1.229 277 E HN 0.415 nan 8.360 nan 0.000 0.494 278 I N -1.422 119.107 120.570 -0.068 0.000 3.156 278 I HA 0.477 4.636 4.170 -0.017 0.000 0.306 278 I C 0.326 176.278 176.117 -0.276 0.000 1.048 278 I CA -0.971 60.202 61.300 -0.212 0.000 1.207 278 I CB 0.855 38.635 38.000 -0.366 0.000 1.456 278 I HN -0.049 nan 8.210 nan 0.000 0.616 279 V N -0.306 119.339 119.914 -0.449 0.000 3.167 279 V HA 0.456 4.566 4.120 -0.017 0.000 0.310 279 V C 1.042 176.693 176.094 -0.739 0.000 1.207 279 V CA 0.023 62.056 62.300 -0.445 0.000 1.059 279 V CB 0.942 32.678 31.823 -0.145 0.000 1.079 279 V HN 1.021 nan 8.190 nan 0.000 0.446 280 S N 0.857 116.275 115.700 -0.469 0.000 2.359 280 S HA -0.215 4.245 4.470 -0.017 0.000 0.224 280 S C 2.001 176.446 174.600 -0.258 0.000 1.035 280 S CA 2.155 60.161 58.200 -0.323 0.000 1.018 280 S CB -1.226 62.013 63.200 0.066 0.000 0.876 280 S HN 2.003 nan 8.310 nan 0.000 0.448 281 S N 2.136 117.730 115.700 -0.177 0.000 2.440 281 S HA -0.172 4.288 4.470 -0.017 0.000 0.240 281 S C 1.279 175.778 174.600 -0.169 0.000 1.014 281 S CA 1.314 59.432 58.200 -0.136 0.000 0.980 281 S CB -0.837 62.308 63.200 -0.092 0.000 0.775 281 S HN 0.544 nan 8.310 nan 0.000 0.499 282 D N 1.379 121.627 120.400 -0.254 0.000 2.350 282 D HA -0.010 4.620 4.640 -0.017 0.000 0.216 282 D C 1.813 177.986 176.300 -0.212 0.000 0.968 282 D CA 1.212 55.070 54.000 -0.237 0.000 0.894 282 D CB 0.115 40.738 40.800 -0.295 0.000 0.909 282 D HN 0.648 nan 8.370 nan 0.000 0.520 283 V N -2.592 117.185 119.914 -0.228 0.000 3.528 283 V HA 0.167 4.276 4.120 -0.017 0.000 0.294 283 V C 0.742 176.803 176.094 -0.054 0.000 1.404 283 V CA -0.368 61.859 62.300 -0.121 0.000 1.065 283 V CB 0.041 31.803 31.823 -0.102 0.000 0.904 283 V HN -0.236 nan 8.190 nan 0.000 0.435 284 V N 3.329 123.198 119.914 -0.076 0.000 2.539 284 V HA 0.435 4.545 4.120 -0.017 0.000 0.300 284 V C 1.764 177.841 176.094 -0.030 0.000 1.019 284 V CA 1.630 63.900 62.300 -0.049 0.000 1.160 284 V CB -0.483 31.306 31.823 -0.057 0.000 0.901 284 V HN 1.036 nan 8.190 nan 0.000 0.481 285 G N 3.900 112.694 108.800 -0.011 0.000 2.176 285 G HA2 -0.273 3.676 3.960 -0.017 0.000 0.253 285 G HA3 -0.273 3.676 3.960 -0.017 0.000 0.253 285 G C 0.175 175.069 174.900 -0.011 0.000 0.979 285 G CA 0.266 45.361 45.100 -0.008 0.000 0.641 285 G HN 0.961 nan 8.290 nan 0.000 0.530 286 M N 0.311 119.914 119.600 0.004 0.000 2.226 286 M HA 0.627 5.096 4.480 -0.017 0.000 0.324 286 M C 1.371 177.668 176.300 -0.004 0.000 1.112 286 M CA 0.941 56.239 55.300 -0.003 0.000 1.176 286 M CB 0.928 33.573 32.600 0.075 0.000 1.430 286 M HN 0.424 nan 8.290 nan 0.000 0.462 287 T N -1.931 112.558 114.554 -0.108 0.000 3.054 287 T HA 0.266 4.606 4.350 -0.017 0.000 0.255 287 T C 0.083 174.753 174.700 -0.050 0.000 1.035 287 T CA -0.337 61.706 62.100 -0.096 0.000 0.941 287 T CB -0.525 68.255 68.868 -0.147 0.000 1.026 287 T HN 0.663 nan 8.240 nan 0.000 0.533 288 Y N 1.486 121.839 120.300 0.090 0.000 2.597 288 Y HA 0.392 4.932 4.550 -0.017 0.000 0.336 288 Y C 2.014 178.013 175.900 0.165 0.000 1.216 288 Y CA -0.219 57.962 58.100 0.135 0.000 1.463 288 Y CB 0.584 39.139 38.460 0.158 0.000 1.303 288 Y HN 0.184 nan 8.280 nan 0.000 0.576 289 G N 0.934 109.949 108.800 0.359 0.000 2.484 289 G HA2 -0.050 3.900 3.960 -0.017 0.000 0.218 289 G HA3 -0.050 3.900 3.960 -0.017 0.000 0.218 289 G C 0.144 175.231 174.900 0.311 0.000 1.130 289 G CA 0.832 46.100 45.100 0.281 0.000 0.784 289 G HN 0.463 nan 8.290 nan 0.000 0.543 290 S N -1.275 114.658 115.700 0.389 0.000 2.563 290 S HA 0.463 4.923 4.470 -0.017 0.000 0.279 290 S C -2.054 172.783 174.600 0.395 0.000 1.155 290 S CA -0.704 57.733 58.200 0.396 0.000 0.928 290 S CB 1.373 64.799 63.200 0.377 0.000 1.107 290 S HN 0.277 nan 8.310 nan 0.000 0.462 291 L N 5.742 127.162 121.223 0.329 0.000 2.324 291 L HA 0.643 4.973 4.340 -0.017 0.000 0.274 291 L C -0.989 175.996 176.870 0.191 0.000 1.012 291 L CA -0.466 54.460 54.840 0.143 0.000 0.859 291 L CB 0.613 42.779 42.059 0.179 0.000 1.224 291 L HN 0.711 nan 8.230 nan 0.000 0.429 292 F N 4.214 124.111 119.950 -0.088 0.000 2.504 292 F HA 0.260 4.777 4.527 -0.017 0.000 0.369 292 F C 0.429 176.153 175.800 -0.127 0.000 1.082 292 F CA 0.060 58.040 58.000 -0.034 0.000 1.216 292 F CB 0.526 39.483 39.000 -0.071 0.000 1.108 292 F HN 0.533 nan 8.300 nan 0.000 0.554 293 D N 5.481 125.496 120.400 -0.641 0.000 2.467 293 D HA 0.281 4.911 4.640 -0.017 0.000 0.220 293 D C 0.741 176.690 176.300 -0.585 0.000 1.103 293 D CA 0.083 53.827 54.000 -0.427 0.000 0.886 293 D CB 1.422 42.124 40.800 -0.163 0.000 1.025 293 D HN 0.709 nan 8.370 nan 0.000 0.514 294 A N 2.717 125.337 122.820 -0.333 0.000 2.019 294 A HA -0.155 4.154 4.320 -0.017 0.000 0.219 294 A C 2.011 179.558 177.584 -0.061 0.000 1.164 294 A CA 1.906 53.909 52.037 -0.058 0.000 0.644 294 A CB -0.611 18.372 19.000 -0.029 0.000 0.805 294 A HN 0.612 nan 8.150 nan 0.000 0.449 295 T N -2.750 111.745 114.554 -0.097 0.000 3.072 295 T HA -0.070 4.270 4.350 -0.017 0.000 0.266 295 T C 1.375 176.038 174.700 -0.061 0.000 1.127 295 T CA 1.342 63.413 62.100 -0.047 0.000 1.107 295 T CB -0.261 68.593 68.868 -0.024 0.000 0.910 295 T HN 0.619 nan 8.240 nan 0.000 0.513 296 Q N 0.874 120.599 119.800 -0.126 0.000 2.247 296 Q HA 0.168 4.498 4.340 -0.017 0.000 0.204 296 Q C -0.173 175.757 176.000 -0.117 0.000 0.872 296 Q CA -0.099 55.623 55.803 -0.135 0.000 0.951 296 Q CB 0.553 29.166 28.738 -0.207 0.000 1.099 296 Q HN 0.404 nan 8.270 nan 0.000 0.501 297 T N 2.019 116.530 114.554 -0.071 0.000 2.851 297 T HA 0.283 4.622 4.350 -0.017 0.000 0.298 297 T C 0.003 174.699 174.700 -0.007 0.000 0.977 297 T CA 0.086 62.183 62.100 -0.005 0.000 1.126 297 T CB 0.659 69.586 68.868 0.099 0.000 0.916 297 T HN 0.084 nan 8.240 nan 0.000 0.529 298 R N 1.895 122.386 120.500 -0.015 0.000 2.686 298 R HA 0.645 4.974 4.340 -0.017 0.000 0.283 298 R C -1.510 174.776 176.300 -0.023 0.000 0.978 298 R CA -0.843 55.246 56.100 -0.018 0.000 0.897 298 R CB 2.310 32.595 30.300 -0.025 0.000 1.192 298 R HN 0.348 nan 8.270 nan 0.000 0.457 299 V N 3.778 123.679 119.914 -0.022 0.000 2.444 299 V HA 0.310 4.420 4.120 -0.017 0.000 0.294 299 V C -0.511 175.570 176.094 -0.021 0.000 1.022 299 V CA -0.777 61.505 62.300 -0.030 0.000 0.850 299 V CB 1.651 33.453 31.823 -0.034 0.000 0.992 299 V HN 0.658 nan 8.190 nan 0.000 0.426 300 M N 5.277 124.864 119.600 -0.023 0.000 2.080 300 M HA 0.558 5.028 4.480 -0.017 0.000 0.350 300 M C -0.378 175.913 176.300 -0.015 0.000 1.173 300 M CA 0.337 55.628 55.300 -0.016 0.000 1.052 300 M CB 1.155 33.746 32.600 -0.016 0.000 1.577 300 M HN 0.487 nan 8.290 nan 0.000 0.455 301 S N 4.241 119.935 115.700 -0.010 0.000 2.498 301 S HA 0.755 5.215 4.470 -0.017 0.000 0.317 301 S C -1.142 173.455 174.600 -0.005 0.000 1.090 301 S CA -0.767 57.429 58.200 -0.007 0.000 1.089 301 S CB 1.263 64.460 63.200 -0.005 0.000 0.997 301 S HN 0.574 nan 8.310 nan 0.000 0.470 302 V N 3.416 123.327 119.914 -0.004 0.000 2.376 302 V HA 0.704 4.814 4.120 -0.017 0.000 0.287 302 V C 1.031 177.124 176.094 -0.001 0.000 1.015 302 V CA 0.127 62.426 62.300 -0.002 0.000 0.834 302 V CB 0.421 32.242 31.823 -0.003 0.000 1.001 302 V HN 1.163 nan 8.190 nan 0.000 0.428 303 G N 4.758 113.558 108.800 0.000 0.000 2.629 303 G HA2 -0.288 3.661 3.960 -0.017 0.000 0.313 303 G HA3 -0.288 3.661 3.960 -0.017 0.000 0.313 303 G C 0.422 175.324 174.900 0.003 0.000 1.217 303 G CA 0.735 45.836 45.100 0.002 0.000 0.994 303 G HN 0.641 nan 8.290 nan 0.000 0.549 304 D N 2.031 122.433 120.400 0.003 0.000 2.342 304 D HA 0.141 4.771 4.640 -0.017 0.000 0.221 304 D C 1.041 177.343 176.300 0.004 0.000 1.101 304 D CA 0.329 54.332 54.000 0.005 0.000 0.837 304 D CB 0.195 40.999 40.800 0.006 0.000 0.938 304 D HN 0.349 nan 8.370 nan 0.000 0.508 305 R N 0.959 121.459 120.500 0.001 0.000 2.387 305 R HA 0.438 4.768 4.340 -0.017 0.000 0.314 305 R C -0.055 176.242 176.300 -0.005 0.000 0.958 305 R CA -0.416 55.684 56.100 -0.001 0.000 0.846 305 R CB 1.872 32.172 30.300 -0.001 0.000 1.147 305 R HN -0.043 nan 8.270 nan 0.000 0.447 306 Q N 2.837 122.633 119.800 -0.008 0.000 2.375 306 Q HA 0.490 4.820 4.340 -0.017 0.000 0.271 306 Q C -0.971 175.017 176.000 -0.021 0.000 1.074 306 Q CA -0.810 54.983 55.803 -0.016 0.000 0.808 306 Q CB 2.886 31.611 28.738 -0.022 0.000 1.327 306 Q HN 0.359 nan 8.270 nan 0.000 0.441 307 L N 1.698 122.907 121.223 -0.024 0.000 2.329 307 L HA 0.653 4.983 4.340 -0.017 0.000 0.279 307 L C -0.802 176.043 176.870 -0.041 0.000 1.014 307 L CA -1.074 53.748 54.840 -0.029 0.000 0.814 307 L CB 1.938 43.984 42.059 -0.022 0.000 1.257 307 L HN 0.294 nan 8.230 nan 0.000 0.424 308 V N 3.048 122.931 119.914 -0.051 0.000 2.448 308 V HA 0.403 4.512 4.120 -0.017 0.000 0.295 308 V C -0.214 175.855 176.094 -0.043 0.000 1.025 308 V CA -0.724 61.537 62.300 -0.066 0.000 0.859 308 V CB 1.836 33.584 31.823 -0.125 0.000 0.988 308 V HN 0.619 nan 8.190 nan 0.000 0.431 309 K N 4.052 124.432 120.400 -0.032 0.000 2.221 309 K HA 0.844 5.154 4.320 -0.017 0.000 0.258 309 K C -1.031 175.560 176.600 -0.015 0.000 0.944 309 K CA -0.452 55.819 56.287 -0.027 0.000 0.823 309 K CB 2.107 34.584 32.500 -0.038 0.000 1.113 309 K HN 0.626 nan 8.250 nan 0.000 0.431 310 V N -0.962 118.946 119.914 -0.010 0.000 3.160 310 V HA 0.977 5.087 4.120 -0.017 0.000 0.310 310 V C -1.388 174.622 176.094 -0.140 0.000 1.181 310 V CA -1.009 61.278 62.300 -0.023 0.000 1.047 310 V CB 1.586 33.554 31.823 0.241 0.000 1.068 310 V HN 0.881 nan 8.190 nan 0.000 0.441 311 A N 0.614 123.229 122.820 -0.342 0.000 2.520 311 A HA 1.035 5.345 4.320 -0.017 0.000 0.298 311 A C -0.515 176.786 177.584 -0.470 0.000 1.051 311 A CA -0.189 51.631 52.037 -0.362 0.000 0.690 311 A CB 1.610 20.366 19.000 -0.407 0.000 1.281 311 A HN 2.553 nan 8.150 nan 0.000 0.402 312 A N 0.947 123.602 122.820 -0.275 0.000 2.374 312 A HA 0.708 5.018 4.320 -0.017 0.000 0.305 312 A C -1.195 176.358 177.584 -0.051 0.000 1.053 312 A CA -0.464 51.509 52.037 -0.107 0.000 0.726 312 A CB 0.513 19.622 19.000 0.183 0.000 1.229 312 A HN 0.867 nan 8.150 nan 0.000 0.431 313 W N 1.119 122.485 121.300 0.109 0.000 2.237 313 W HA 0.557 5.206 4.660 -0.017 0.000 0.335 313 W C -0.186 176.529 176.519 0.327 0.000 1.230 313 W CA 0.654 58.094 57.345 0.158 0.000 1.253 313 W CB 0.697 30.187 29.460 0.050 0.000 1.129 313 W HN 0.680 nan 8.180 nan 0.000 0.590 314 Y N -0.759 119.716 120.300 0.291 0.000 2.521 314 Y HA 0.283 4.823 4.550 -0.017 0.000 0.332 314 Y C -1.124 174.859 175.900 0.138 0.000 1.121 314 Y CA -2.600 55.621 58.100 0.201 0.000 1.037 314 Y CB 0.431 38.982 38.460 0.152 0.000 1.330 314 Y HN 0.317 nan 8.280 nan 0.000 0.452 315 D N 2.574 123.055 120.400 0.136 0.000 2.359 315 D HA 0.079 4.709 4.640 -0.017 0.000 0.250 315 D C 0.648 176.977 176.300 0.049 0.000 1.264 315 D CA 0.212 54.215 54.000 0.005 0.000 0.911 315 D CB 0.278 41.104 40.800 0.044 0.000 1.056 315 D HN 0.820 nan 8.370 nan 0.000 0.499 316 N N 2.807 121.419 118.700 -0.145 0.000 2.334 316 N HA -0.221 4.509 4.740 -0.017 0.000 0.187 316 N C 0.976 176.572 175.510 0.143 0.000 1.016 316 N CA 1.109 54.175 53.050 0.026 0.000 0.879 316 N CB 0.107 38.483 38.487 -0.183 0.000 0.965 316 N HN 0.501 nan 8.380 nan 0.000 0.438 317 E N -0.097 120.153 120.200 0.082 0.000 2.022 317 E HA -0.037 4.302 4.350 -0.017 0.000 0.193 317 E C 1.745 178.437 176.600 0.152 0.000 0.969 317 E CA 0.926 57.394 56.400 0.113 0.000 0.834 317 E CB -0.136 29.592 29.700 0.046 0.000 0.798 317 E HN 0.219 nan 8.360 nan 0.000 0.467 318 M N 0.872 120.532 119.600 0.100 0.000 2.254 318 M HA -0.037 4.433 4.480 -0.017 0.000 0.265 318 M C 2.087 178.451 176.300 0.106 0.000 1.066 318 M CA 1.377 56.727 55.300 0.084 0.000 1.123 318 M CB 0.024 32.650 32.600 0.044 0.000 1.388 318 M HN -0.086 nan 8.290 nan 0.000 0.425 319 S N -0.634 115.163 115.700 0.161 0.000 2.356 319 S HA -0.187 4.273 4.470 -0.017 0.000 0.223 319 S C 1.784 176.507 174.600 0.205 0.000 1.032 319 S CA 1.582 59.905 58.200 0.204 0.000 1.005 319 S CB -0.721 62.665 63.200 0.309 0.000 0.867 319 S HN 0.675 nan 8.310 nan 0.000 0.449 320 Y N 2.469 122.859 120.300 0.150 0.000 2.181 320 Y HA -0.167 4.372 4.550 -0.018 0.000 0.288 320 Y C 2.572 178.524 175.900 0.085 0.000 1.146 320 Y CA 1.801 59.979 58.100 0.130 0.000 1.164 320 Y CB -0.974 37.575 38.460 0.148 0.000 0.982 320 Y HN 0.170 nan 8.280 nan 0.000 0.515 321 T N 0.662 115.256 114.554 0.066 0.000 2.746 321 T HA -0.203 4.137 4.350 -0.017 0.000 0.267 321 T C 2.118 176.749 174.700 -0.115 0.000 1.039 321 T CA 1.544 63.623 62.100 -0.034 0.000 1.142 321 T CB -0.797 68.107 68.868 0.061 0.000 0.866 321 T HN 0.485 nan 8.240 nan 0.000 0.444 322 A N 1.353 124.131 122.820 -0.071 0.000 1.933 322 A HA -0.138 4.172 4.320 -0.017 0.000 0.218 322 A C 2.390 179.875 177.584 -0.165 0.000 1.175 322 A CA 1.148 53.124 52.037 -0.102 0.000 0.628 322 A CB -0.463 18.499 19.000 -0.063 0.000 0.814 322 A HN 0.362 nan 8.150 nan 0.000 0.444 323 Q N -0.990 118.714 119.800 -0.159 0.000 2.079 323 Q HA -0.139 4.191 4.340 -0.017 0.000 0.200 323 Q C 2.126 177.974 176.000 -0.254 0.000 0.974 323 Q CA 1.286 56.987 55.803 -0.170 0.000 0.840 323 Q CB -0.570 28.114 28.738 -0.090 0.000 0.898 323 Q HN 0.573 nan 8.270 nan 0.000 0.430 324 L N 0.364 121.352 121.223 -0.391 0.000 2.043 324 L HA -0.167 4.163 4.340 -0.017 0.000 0.212 324 L C 2.241 178.993 176.870 -0.196 0.000 1.075 324 L CA 1.367 56.014 54.840 -0.321 0.000 0.752 324 L CB -0.479 41.347 42.059 -0.389 0.000 0.891 324 L HN -0.036 nan 8.230 nan 0.000 0.432 325 V N -0.849 118.945 119.914 -0.200 0.000 2.548 325 V HA -0.201 3.909 4.120 -0.017 0.000 0.249 325 V C 2.594 178.541 176.094 -0.246 0.000 1.055 325 V CA 1.586 63.782 62.300 -0.174 0.000 1.065 325 V CB -0.609 31.128 31.823 -0.143 0.000 0.681 325 V HN 0.419 nan 8.190 nan 0.000 0.462 326 R N -0.185 120.074 120.500 -0.402 0.000 2.066 326 R HA -0.103 4.227 4.340 -0.017 0.000 0.232 326 R C 2.460 178.399 176.300 -0.602 0.000 1.131 326 R CA 1.880 57.521 56.100 -0.765 0.000 0.955 326 R CB -0.757 28.678 30.300 -1.443 0.000 0.851 326 R HN 0.438 nan 8.270 nan 0.000 0.432 327 T N 1.940 116.332 114.554 -0.271 0.000 2.720 327 T HA -0.145 4.195 4.350 -0.017 0.000 0.268 327 T C 1.704 176.454 174.700 0.082 0.000 1.037 327 T CA 1.221 63.388 62.100 0.112 0.000 1.144 327 T CB -0.267 68.688 68.868 0.146 0.000 0.864 327 T HN 0.076 nan 8.240 nan 0.000 0.444 328 L N 1.718 122.929 121.223 -0.019 0.000 1.990 328 L HA -0.099 4.231 4.340 -0.017 0.000 0.213 328 L C 2.619 179.486 176.870 -0.005 0.000 1.072 328 L CA 2.259 57.090 54.840 -0.015 0.000 0.755 328 L CB -1.216 40.810 42.059 -0.055 0.000 0.889 328 L HN 0.234 nan 8.230 nan 0.000 0.432 329 A N -1.542 121.254 122.820 -0.039 0.000 1.883 329 A HA -0.312 3.997 4.320 -0.017 0.000 0.217 329 A C 2.341 179.955 177.584 0.050 0.000 1.186 329 A CA 2.039 54.061 52.037 -0.026 0.000 0.624 329 A CB -1.358 17.598 19.000 -0.072 0.000 0.822 329 A HN 0.669 nan 8.150 nan 0.000 0.444 330 Y N -0.285 120.017 120.300 0.004 0.000 2.181 330 Y HA -0.149 4.390 4.550 -0.017 0.000 0.288 330 Y C 2.083 178.033 175.900 0.084 0.000 1.146 330 Y CA 1.779 59.941 58.100 0.104 0.000 1.164 330 Y CB -0.291 38.336 38.460 0.278 0.000 0.982 330 Y HN 0.262 nan 8.280 nan 0.000 0.515 331 L N 0.516 121.839 121.223 0.167 0.000 2.017 331 L HA -0.126 4.203 4.340 -0.017 0.000 0.208 331 L C 2.400 179.254 176.870 -0.026 0.000 1.073 331 L CA 2.294 57.177 54.840 0.072 0.000 0.745 331 L CB -1.363 40.755 42.059 0.097 0.000 0.894 331 L HN 0.244 nan 8.230 nan 0.000 0.432 332 A N -1.286 121.518 122.820 -0.028 0.000 1.969 332 A HA -0.211 4.099 4.320 -0.017 0.000 0.218 332 A C 2.295 179.835 177.584 -0.073 0.000 1.169 332 A CA 1.509 53.516 52.037 -0.049 0.000 0.635 332 A CB -0.625 18.346 19.000 -0.048 0.000 0.810 332 A HN 0.595 nan 8.150 nan 0.000 0.445 333 E N -0.348 119.792 120.200 -0.100 0.000 2.274 333 E HA -0.041 4.299 4.350 -0.017 0.000 0.194 333 E C 1.709 178.214 176.600 -0.158 0.000 0.996 333 E CA 0.307 56.635 56.400 -0.119 0.000 0.840 333 E CB -0.139 29.486 29.700 -0.125 0.000 0.772 333 E HN 0.661 nan 8.360 nan 0.000 0.491 334 L N 0.553 121.655 121.223 -0.203 0.000 2.109 334 L HA -0.067 4.263 4.340 -0.017 0.000 0.207 334 L C 1.366 178.178 176.870 -0.097 0.000 1.086 334 L CA 0.129 54.860 54.840 -0.182 0.000 0.760 334 L CB -0.214 41.731 42.059 -0.190 0.000 0.910 334 L HN 0.013 nan 8.230 nan 0.000 0.437 335 S N 0.000 115.656 115.700 -0.073 0.000 2.498 335 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 335 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 335 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517