REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lc1_1_R DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE CTTNSLAPVA KVLNDDFGLV EGLMTTINAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAELSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 A N 1.928 124.729 122.820 -0.032 0.000 2.498 2 A HA 0.446 4.766 4.320 -0.000 0.000 0.239 2 A C 0.448 178.005 177.584 -0.045 0.000 1.068 2 A CA 0.038 52.051 52.037 -0.040 0.000 0.766 2 A CB 0.248 19.223 19.000 -0.042 0.000 1.003 2 A HN 0.105 nan 8.150 nan 0.000 0.497 3 V N 3.507 123.390 119.914 -0.052 0.000 2.555 3 V HA 0.081 4.200 4.120 -0.000 0.000 0.286 3 V C 0.507 176.558 176.094 -0.072 0.000 1.044 3 V CA 0.210 62.474 62.300 -0.060 0.000 1.026 3 V CB 0.823 32.609 31.823 -0.062 0.000 0.981 3 V HN 0.826 nan 8.190 nan 0.000 0.480 4 K N 4.569 124.922 120.400 -0.079 0.000 2.264 4 K HA 0.523 4.842 4.320 -0.000 0.000 0.277 4 K C -0.936 175.583 176.600 -0.134 0.000 1.067 4 K CA -0.415 55.816 56.287 -0.093 0.000 0.900 4 K CB 1.472 33.925 32.500 -0.079 0.000 1.124 4 K HN 0.431 nan 8.250 nan 0.000 0.469 5 V N 2.244 122.078 119.914 -0.133 0.000 2.472 5 V HA 0.526 4.646 4.120 -0.000 0.000 0.290 5 V C -0.071 175.903 176.094 -0.199 0.000 1.037 5 V CA -0.856 61.346 62.300 -0.162 0.000 0.908 5 V CB 1.496 33.252 31.823 -0.110 0.000 0.985 5 V HN 0.857 nan 8.190 nan 0.000 0.454 6 A N 5.614 128.236 122.820 -0.330 0.000 2.330 6 A HA 0.857 5.177 4.320 -0.000 0.000 0.327 6 A C -0.723 176.745 177.584 -0.192 0.000 1.155 6 A CA -0.575 51.239 52.037 -0.371 0.000 0.803 6 A CB 0.749 19.132 19.000 -1.027 0.000 1.208 6 A HN 0.768 nan 8.150 nan 0.000 0.477 7 I N 2.277 122.857 120.570 0.016 0.000 2.339 7 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 7 I C -0.274 175.971 176.117 0.213 0.000 0.994 7 I CA -0.527 60.854 61.300 0.134 0.000 1.191 7 I CB 1.595 39.773 38.000 0.297 0.000 1.343 7 I HN 0.664 nan 8.210 nan 0.000 0.458 8 N N 4.813 123.628 118.700 0.192 0.000 2.437 8 N HA 0.544 5.284 4.740 -0.000 0.000 0.259 8 N C -0.194 175.482 175.510 0.276 0.000 0.983 8 N CA 0.176 53.394 53.050 0.280 0.000 0.937 8 N CB 1.215 39.871 38.487 0.282 0.000 1.122 8 N HN 0.824 nan 8.380 nan 0.000 0.499 9 G N 3.094 112.071 108.800 0.296 0.000 2.830 9 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.298 9 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.298 9 G C -0.586 174.503 174.900 0.314 0.000 1.031 9 G CA -0.756 44.513 45.100 0.281 0.000 1.179 9 G HN 0.516 nan 8.290 nan 0.000 0.527 10 F N 3.335 123.355 119.950 0.116 0.000 2.733 10 F HA 0.501 5.028 4.527 -0.000 0.000 0.344 10 F C 1.224 177.055 175.800 0.052 0.000 1.179 10 F CA 0.088 58.133 58.000 0.077 0.000 1.316 10 F CB -0.192 38.835 39.000 0.045 0.000 1.577 10 F HN 0.569 nan 8.300 nan 0.000 0.591 11 G N 1.120 109.933 108.800 0.022 0.000 2.695 11 G HA2 0.163 4.123 3.960 -0.000 0.000 0.213 11 G HA3 0.163 4.123 3.960 -0.000 0.000 0.213 11 G C 1.080 175.928 174.900 -0.086 0.000 1.406 11 G CA -0.393 44.702 45.100 -0.009 0.000 1.049 11 G HN 0.120 nan 8.290 nan 0.000 0.573 12 R N -0.699 119.785 120.500 -0.027 0.000 2.070 12 R HA -0.039 4.301 4.340 -0.000 0.000 0.233 12 R C 2.457 178.746 176.300 -0.018 0.000 1.137 12 R CA 0.889 56.968 56.100 -0.035 0.000 0.945 12 R CB -0.938 29.359 30.300 -0.005 0.000 0.845 12 R HN 0.408 nan 8.270 nan 0.000 0.430 13 I N 0.037 120.629 120.570 0.037 0.000 2.252 13 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 13 I C 2.444 178.601 176.117 0.066 0.000 1.102 13 I CA 1.461 62.815 61.300 0.090 0.000 1.385 13 I CB -1.879 36.218 38.000 0.162 0.000 1.064 13 I HN 0.210 nan 8.210 nan 0.000 0.414 14 G N 1.149 109.980 108.800 0.052 0.000 2.446 14 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 14 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 14 G C 1.903 176.758 174.900 -0.074 0.000 1.168 14 G CA 0.455 45.601 45.100 0.076 0.000 0.771 14 G HN 0.323 nan 8.290 nan 0.000 0.551 15 R N -0.220 120.039 120.500 -0.402 0.000 2.075 15 R HA 0.107 4.447 4.340 -0.000 0.000 0.232 15 R C 2.641 178.845 176.300 -0.160 0.000 1.126 15 R CA 0.872 56.589 56.100 -0.639 0.000 0.963 15 R CB -0.468 29.361 30.300 -0.784 0.000 0.858 15 R HN 0.342 nan 8.270 nan 0.000 0.435 16 L N 0.145 121.327 121.223 -0.069 0.000 2.156 16 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 16 L C 2.669 179.577 176.870 0.064 0.000 1.095 16 L CA 0.826 55.678 54.840 0.019 0.000 0.770 16 L CB -0.598 41.476 42.059 0.025 0.000 0.914 16 L HN 0.210 nan 8.230 nan 0.000 0.439 17 A N 0.307 123.171 122.820 0.074 0.000 1.902 17 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 17 A C 2.191 179.839 177.584 0.107 0.000 1.181 17 A CA 1.463 53.547 52.037 0.078 0.000 0.623 17 A CB -0.846 18.209 19.000 0.091 0.000 0.818 17 A HN 0.383 nan 8.150 nan 0.000 0.443 18 F N 0.775 120.760 119.950 0.059 0.000 2.091 18 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 18 F C 2.506 178.351 175.800 0.074 0.000 1.103 18 F CA 2.200 60.265 58.000 0.108 0.000 1.228 18 F CB -0.153 38.992 39.000 0.242 0.000 0.984 18 F HN 0.130 nan 8.300 nan 0.000 0.477 19 R N -0.414 120.251 120.500 0.275 0.000 2.083 19 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 19 R C 2.303 178.659 176.300 0.092 0.000 1.137 19 R CA 1.561 57.813 56.100 0.253 0.000 0.951 19 R CB -0.526 29.927 30.300 0.254 0.000 0.851 19 R HN 0.138 nan 8.270 nan 0.000 0.434 20 R N 1.279 121.800 120.500 0.035 0.000 2.081 20 R HA -0.046 4.293 4.340 -0.000 0.000 0.235 20 R C 2.037 178.297 176.300 -0.067 0.000 1.131 20 R CA 1.382 57.471 56.100 -0.018 0.000 0.960 20 R CB -0.614 29.669 30.300 -0.029 0.000 0.856 20 R HN 0.199 nan 8.270 nan 0.000 0.436 21 I N 0.869 121.373 120.570 -0.111 0.000 2.423 21 I HA -0.290 3.880 4.170 -0.000 0.000 0.254 21 I C 1.655 177.672 176.117 -0.167 0.000 1.151 21 I CA 1.018 62.223 61.300 -0.158 0.000 1.421 21 I CB -0.220 37.654 38.000 -0.209 0.000 1.079 21 I HN 0.195 nan 8.210 nan 0.000 0.431 22 Q N 0.605 120.307 119.800 -0.164 0.000 2.364 22 Q HA -0.166 4.174 4.340 -0.000 0.000 0.209 22 Q C 1.556 177.522 176.000 -0.056 0.000 0.977 22 Q CA 1.020 56.765 55.803 -0.096 0.000 0.885 22 Q CB -0.311 28.427 28.738 0.001 0.000 0.941 22 Q HN 0.585 nan 8.270 nan 0.000 0.464 23 E N -0.067 120.099 120.200 -0.058 0.000 2.472 23 E HA 0.085 4.435 4.350 -0.000 0.000 0.196 23 E C 0.059 176.621 176.600 -0.063 0.000 1.033 23 E CA 0.013 56.381 56.400 -0.053 0.000 0.886 23 E CB 0.703 30.373 29.700 -0.051 0.000 0.944 23 E HN 0.021 nan 8.360 nan 0.000 0.492 24 V N 2.457 122.326 119.914 -0.076 0.000 2.328 24 V HA 0.135 4.255 4.120 -0.000 0.000 0.278 24 V C 0.354 176.407 176.094 -0.068 0.000 1.021 24 V CA -0.830 61.425 62.300 -0.076 0.000 0.838 24 V CB 1.409 33.177 31.823 -0.091 0.000 0.999 24 V HN 0.052 nan 8.190 nan 0.000 0.447 25 E N 3.425 123.593 120.200 -0.053 0.000 2.415 25 E HA 0.320 4.669 4.350 -0.000 0.000 0.262 25 E C 1.310 177.881 176.600 -0.048 0.000 1.038 25 E CA 0.960 57.333 56.400 -0.046 0.000 0.921 25 E CB 0.593 30.273 29.700 -0.034 0.000 0.950 25 E HN 1.041 nan 8.360 nan 0.000 0.438 26 G N 2.914 111.686 108.800 -0.046 0.000 2.162 26 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 26 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 26 G C -0.358 174.508 174.900 -0.056 0.000 0.976 26 G CA 0.341 45.414 45.100 -0.045 0.000 0.655 26 G HN 0.399 nan 8.290 nan 0.000 0.533 27 L N 0.514 121.696 121.223 -0.068 0.000 2.349 27 L HA 0.798 5.138 4.340 -0.000 0.000 0.278 27 L C -0.364 176.448 176.870 -0.097 0.000 0.996 27 L CA -1.004 53.787 54.840 -0.081 0.000 0.825 27 L CB 1.894 43.900 42.059 -0.088 0.000 1.243 27 L HN 0.274 nan 8.230 nan 0.000 0.412 28 E N 3.142 123.284 120.200 -0.097 0.000 2.275 28 E HA 0.459 4.809 4.350 -0.000 0.000 0.270 28 E C -1.560 174.979 176.600 -0.103 0.000 0.882 28 E CA -0.746 55.590 56.400 -0.106 0.000 0.758 28 E CB 2.059 31.714 29.700 -0.076 0.000 1.195 28 E HN 0.349 nan 8.360 nan 0.000 0.419 29 V N 5.676 125.517 119.914 -0.122 0.000 2.405 29 V HA 0.027 4.147 4.120 -0.000 0.000 0.264 29 V C 1.218 177.307 176.094 -0.008 0.000 1.048 29 V CA 0.076 62.352 62.300 -0.039 0.000 0.966 29 V CB 0.701 32.563 31.823 0.064 0.000 1.015 29 V HN 0.686 nan 8.190 nan 0.000 0.477 30 V N 2.245 122.139 119.914 -0.034 0.000 3.471 30 V HA 0.679 4.799 4.120 -0.000 0.000 0.258 30 V C 0.697 176.781 176.094 -0.016 0.000 1.192 30 V CA 0.790 63.071 62.300 -0.032 0.000 1.116 30 V CB 0.065 31.872 31.823 -0.027 0.000 0.792 30 V HN 0.836 nan 8.190 nan 0.000 0.459 31 A N -0.606 122.220 122.820 0.010 0.000 2.574 31 A HA 0.817 5.137 4.320 -0.000 0.000 0.297 31 A C -1.277 176.379 177.584 0.121 0.000 1.062 31 A CA -0.412 51.692 52.037 0.111 0.000 0.686 31 A CB 2.269 21.488 19.000 0.365 0.000 1.285 31 A HN 0.366 nan 8.150 nan 0.000 0.403 32 V N 1.679 121.679 119.914 0.142 0.000 2.709 32 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 32 V C -0.704 175.556 176.094 0.276 0.000 1.062 32 V CA -0.638 61.737 62.300 0.125 0.000 0.901 32 V CB 2.231 33.933 31.823 -0.201 0.000 1.003 32 V HN 0.991 nan 8.190 nan 0.000 0.425 33 N N 3.046 121.951 118.700 0.342 0.000 2.238 33 N HA 0.610 5.349 4.740 -0.000 0.000 0.302 33 N C -1.112 174.547 175.510 0.249 0.000 1.072 33 N CA -0.379 52.868 53.050 0.330 0.000 0.792 33 N CB 2.229 40.940 38.487 0.373 0.000 1.425 33 N HN 0.833 nan 8.380 nan 0.000 0.478 34 D N 1.528 122.042 120.400 0.190 0.000 3.309 34 D HA 0.305 4.945 4.640 -0.000 0.000 0.335 34 D C -0.681 175.683 176.300 0.106 0.000 1.393 34 D CA -0.256 53.841 54.000 0.162 0.000 0.963 34 D CB 0.636 41.543 40.800 0.178 0.000 1.431 34 D HN 0.429 nan 8.370 nan 0.000 0.583 35 L N 0.833 122.103 121.223 0.079 0.000 3.122 35 L HA 0.256 4.596 4.340 -0.000 0.000 0.274 35 L C 0.687 177.578 176.870 0.035 0.000 1.222 35 L CA 0.101 54.966 54.840 0.042 0.000 1.028 35 L CB 1.201 43.267 42.059 0.011 0.000 1.386 35 L HN 0.202 nan 8.230 nan 0.000 0.578 36 T N -1.279 113.302 114.554 0.045 0.000 2.604 36 T HA 0.411 4.761 4.350 -0.000 0.000 0.267 36 T C -1.641 173.072 174.700 0.022 0.000 0.923 36 T CA -0.405 61.713 62.100 0.030 0.000 1.077 36 T CB 1.644 70.534 68.868 0.036 0.000 1.392 36 T HN 0.240 nan 8.240 nan 0.000 0.531 37 D N -0.562 119.844 120.400 0.009 0.000 2.467 37 D HA 0.407 5.047 4.640 -0.000 0.000 0.245 37 D C 0.368 176.660 176.300 -0.013 0.000 1.038 37 D CA -0.548 53.451 54.000 -0.001 0.000 1.038 37 D CB 0.288 41.086 40.800 -0.004 0.000 1.278 37 D HN 0.380 nan 8.370 nan 0.000 0.564 38 D N -0.532 119.859 120.400 -0.014 0.000 2.144 38 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 38 D C 1.130 177.402 176.300 -0.046 0.000 0.978 38 D CA 0.953 54.940 54.000 -0.021 0.000 0.833 38 D CB -0.030 40.787 40.800 0.028 0.000 0.961 38 D HN 0.473 nan 8.370 nan 0.000 0.470 39 D N 0.342 120.731 120.400 -0.019 0.000 2.126 39 D HA -0.195 4.445 4.640 -0.000 0.000 0.190 39 D C 1.965 178.265 176.300 -0.001 0.000 1.001 39 D CA 1.012 55.007 54.000 -0.009 0.000 0.841 39 D CB -0.114 40.678 40.800 -0.013 0.000 0.949 39 D HN 0.051 nan 8.370 nan 0.000 0.446 40 M N -0.385 119.211 119.600 -0.007 0.000 2.123 40 M HA 0.014 4.494 4.480 -0.000 0.000 0.263 40 M C 2.050 178.365 176.300 0.024 0.000 1.069 40 M CA 1.206 56.517 55.300 0.019 0.000 1.133 40 M CB -0.369 32.239 32.600 0.014 0.000 1.356 40 M HN 0.077 nan 8.290 nan 0.000 0.415 41 L N -0.402 120.797 121.223 -0.041 0.000 2.046 41 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 41 L C 2.551 179.256 176.870 -0.277 0.000 1.077 41 L CA 1.253 56.032 54.840 -0.101 0.000 0.747 41 L CB -1.272 40.629 42.059 -0.263 0.000 0.896 41 L HN 0.419 nan 8.230 nan 0.000 0.432 42 A N -0.639 121.965 122.820 -0.359 0.000 1.902 42 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 42 A C 2.119 179.626 177.584 -0.128 0.000 1.181 42 A CA 1.950 53.776 52.037 -0.352 0.000 0.623 42 A CB -0.825 18.058 19.000 -0.194 0.000 0.818 42 A HN 0.508 nan 8.150 nan 0.000 0.443 43 H N -0.264 118.762 119.070 -0.075 0.000 2.326 43 H HA 0.040 4.596 4.556 -0.001 0.000 0.301 43 H C 1.727 177.093 175.328 0.065 0.000 1.081 43 H CA 1.883 57.962 56.048 0.053 0.000 1.334 43 H CB -0.185 29.617 29.762 0.067 0.000 1.385 43 H HN 0.359 nan 8.280 nan 0.000 0.504 44 L N -0.409 120.853 121.223 0.065 0.000 2.201 44 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 44 L C 2.249 179.035 176.870 -0.140 0.000 1.105 44 L CA 0.469 55.301 54.840 -0.012 0.000 0.775 44 L CB -0.232 41.829 42.059 0.004 0.000 0.913 44 L HN 0.304 nan 8.230 nan 0.000 0.440 45 L N -0.089 121.014 121.223 -0.200 0.000 2.072 45 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 45 L C 2.440 179.147 176.870 -0.272 0.000 1.079 45 L CA 1.770 56.419 54.840 -0.318 0.000 0.752 45 L CB -0.314 41.494 42.059 -0.418 0.000 0.906 45 L HN 0.038 nan 8.230 nan 0.000 0.436 46 K N -1.460 118.778 120.400 -0.271 0.000 2.025 46 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 46 K C -0.334 175.962 176.600 -0.507 0.000 1.049 46 K CA 1.231 57.291 56.287 -0.379 0.000 0.933 46 K CB -0.135 31.997 32.500 -0.614 0.000 0.714 46 K HN 0.163 nan 8.250 nan 0.000 0.438 47 Y N 0.280 120.474 120.300 -0.178 0.000 2.341 47 Y HA 0.290 4.840 4.550 0.001 0.000 0.338 47 Y C -0.673 175.166 175.900 -0.102 0.000 0.965 47 Y CA -1.437 56.572 58.100 -0.151 0.000 1.108 47 Y CB 1.514 39.815 38.460 -0.266 0.000 1.180 47 Y HN -0.106 nan 8.280 nan 0.000 0.458 48 D N 1.788 122.238 120.400 0.084 0.000 2.575 48 D HA 0.176 4.815 4.640 -0.000 0.000 0.250 48 D C 0.467 176.792 176.300 0.043 0.000 1.279 48 D CA -0.164 53.858 54.000 0.038 0.000 0.925 48 D CB 1.998 42.803 40.800 0.008 0.000 1.261 48 D HN 0.600 nan 8.370 nan 0.000 0.567 49 T N 2.994 117.569 114.554 0.035 0.000 2.624 49 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 49 T C 1.761 176.470 174.700 0.014 0.000 1.041 49 T CA 1.368 63.486 62.100 0.029 0.000 1.159 49 T CB 0.085 68.968 68.868 0.025 0.000 0.863 49 T HN 0.462 nan 8.240 nan 0.000 0.434 50 M N 0.167 119.766 119.600 -0.001 0.000 2.545 50 M HA 0.193 4.672 4.480 -0.000 0.000 0.264 50 M C 1.882 178.177 176.300 -0.008 0.000 1.155 50 M CA 0.903 56.195 55.300 -0.014 0.000 1.162 50 M CB -0.519 32.058 32.600 -0.038 0.000 1.330 50 M HN 0.149 nan 8.290 nan 0.000 0.479 51 Q N 0.551 120.350 119.800 -0.001 0.000 2.360 51 Q HA 0.345 4.685 4.340 -0.000 0.000 0.202 51 Q C 0.680 176.689 176.000 0.016 0.000 0.915 51 Q CA 0.474 56.281 55.803 0.006 0.000 0.943 51 Q CB 0.503 29.247 28.738 0.010 0.000 1.064 51 Q HN 0.572 nan 8.270 nan 0.000 0.511 52 G N 1.784 110.596 108.800 0.021 0.000 2.758 52 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.686 52 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.686 52 G C -0.816 174.104 174.900 0.034 0.000 1.389 52 G CA -0.838 44.278 45.100 0.026 0.000 0.845 52 G HN 0.216 nan 8.290 nan 0.000 0.572 53 R N -0.605 119.910 120.500 0.025 0.000 2.585 53 R HA 0.226 4.566 4.340 -0.000 0.000 0.275 53 R C 0.452 176.758 176.300 0.011 0.000 1.018 53 R CA -0.041 56.050 56.100 -0.015 0.000 1.072 53 R CB 0.310 30.582 30.300 -0.047 0.000 0.953 53 R HN 0.476 nan 8.270 nan 0.000 0.419 54 F N 2.288 122.151 119.950 -0.145 0.000 2.456 54 F HA -0.015 4.512 4.527 -0.001 0.000 0.358 54 F C 1.545 177.290 175.800 -0.092 0.000 1.095 54 F CA 0.159 58.104 58.000 -0.091 0.000 1.216 54 F CB 1.010 39.960 39.000 -0.084 0.000 1.125 54 F HN 0.610 nan 8.300 nan 0.000 0.549 55 T N 2.010 116.164 114.554 -0.665 0.000 2.978 55 T HA 0.194 4.543 4.350 -0.000 0.000 0.262 55 T C 1.235 175.662 174.700 -0.455 0.000 1.063 55 T CA 0.427 62.258 62.100 -0.448 0.000 1.140 55 T CB -0.873 67.796 68.868 -0.331 0.000 0.886 55 T HN 0.681 nan 8.240 nan 0.000 0.470 56 G N 0.826 109.125 108.800 -0.835 0.000 2.699 56 G HA2 0.273 4.233 3.960 -0.000 0.000 0.246 56 G HA3 0.273 4.233 3.960 -0.000 0.000 0.246 56 G C -0.594 174.339 174.900 0.055 0.000 1.219 56 G CA -0.642 44.290 45.100 -0.281 0.000 0.866 56 G HN 0.552 nan 8.290 nan 0.000 0.572 57 E N -0.779 119.485 120.200 0.106 0.000 2.257 57 E HA 0.320 4.669 4.350 -0.000 0.000 0.278 57 E C -0.665 176.052 176.600 0.196 0.000 1.049 57 E CA -0.353 56.118 56.400 0.119 0.000 0.876 57 E CB 0.693 30.441 29.700 0.079 0.000 1.035 57 E HN 0.092 nan 8.360 nan 0.000 0.419 58 V N 5.342 125.353 119.914 0.161 0.000 2.448 58 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 58 V C -0.556 175.598 176.094 0.099 0.000 1.025 58 V CA -0.655 61.731 62.300 0.144 0.000 0.859 58 V CB 1.402 33.267 31.823 0.068 0.000 0.988 58 V HN 0.767 nan 8.190 nan 0.000 0.431 59 E N 3.487 123.757 120.200 0.118 0.000 2.331 59 E HA 0.667 5.017 4.350 -0.000 0.000 0.275 59 E C -1.507 175.160 176.600 0.112 0.000 0.895 59 E CA -0.992 55.463 56.400 0.092 0.000 0.753 59 E CB 2.228 31.971 29.700 0.072 0.000 1.216 59 E HN 0.250 nan 8.360 nan 0.000 0.434 60 V N 3.007 122.971 119.914 0.084 0.000 2.479 60 V HA 0.210 4.330 4.120 -0.000 0.000 0.281 60 V C 0.582 176.711 176.094 0.058 0.000 1.031 60 V CA -0.115 62.235 62.300 0.083 0.000 1.038 60 V CB 0.207 32.059 31.823 0.048 0.000 0.981 60 V HN 0.602 nan 8.190 nan 0.000 0.478 61 V N 1.794 121.738 119.914 0.051 0.000 3.204 61 V HA 0.614 4.734 4.120 -0.000 0.000 0.316 61 V C 0.920 177.010 176.094 -0.006 0.000 1.160 61 V CA -0.606 61.703 62.300 0.015 0.000 1.044 61 V CB 1.611 33.434 31.823 -0.000 0.000 1.136 61 V HN 0.540 nan 8.190 nan 0.000 0.455 62 D N 1.855 122.245 120.400 -0.017 0.000 2.092 62 D HA -0.080 4.560 4.640 -0.000 0.000 0.193 62 D C 1.936 178.204 176.300 -0.054 0.000 0.994 62 D CA 2.433 56.416 54.000 -0.027 0.000 0.828 62 D CB -0.560 40.228 40.800 -0.020 0.000 0.963 62 D HN 0.897 nan 8.370 nan 0.000 0.450 63 G N -1.136 107.619 108.800 -0.075 0.000 2.744 63 G HA2 0.304 4.264 3.960 -0.000 0.000 0.211 63 G HA3 0.304 4.264 3.960 -0.000 0.000 0.211 63 G C 0.864 175.646 174.900 -0.197 0.000 1.143 63 G CA 0.957 45.979 45.100 -0.130 0.000 0.788 63 G HN 0.590 nan 8.290 nan 0.000 0.534 64 G N -0.427 108.294 108.800 -0.132 0.000 2.198 64 G HA2 0.383 4.343 3.960 -0.000 0.000 0.057 64 G HA3 0.383 4.343 3.960 -0.000 0.000 0.057 64 G C -0.755 174.177 174.900 0.052 0.000 0.803 64 G CA -0.125 44.914 45.100 -0.101 0.000 1.140 64 G HN 0.850 nan 8.290 nan 0.000 0.405 65 F N -0.371 119.497 119.950 -0.137 0.000 2.645 65 F HA 0.915 5.442 4.527 0.001 0.000 0.310 65 F C -0.745 175.013 175.800 -0.071 0.000 1.102 65 F CA -1.414 56.523 58.000 -0.106 0.000 0.952 65 F CB 1.853 40.770 39.000 -0.139 0.000 1.326 65 F HN 0.497 nan 8.300 nan 0.000 0.456 66 R N 1.858 122.418 120.500 0.100 0.000 2.387 66 R HA 0.776 5.116 4.340 -0.000 0.000 0.314 66 R C -2.045 174.353 176.300 0.163 0.000 0.958 66 R CA -0.796 55.333 56.100 0.050 0.000 0.846 66 R CB 1.942 32.268 30.300 0.043 0.000 1.147 66 R HN 0.749 nan 8.270 nan 0.000 0.447 67 V N 5.291 125.309 119.914 0.174 0.000 2.350 67 V HA 0.207 4.326 4.120 -0.000 0.000 0.285 67 V C -0.265 175.974 176.094 0.241 0.000 1.014 67 V CA -0.893 61.583 62.300 0.292 0.000 0.831 67 V CB 1.174 33.273 31.823 0.460 0.000 1.000 67 V HN 1.022 nan 8.190 nan 0.000 0.433 68 N N 4.108 122.933 118.700 0.210 0.000 2.667 68 N HA -0.206 4.534 4.740 -0.000 0.000 0.263 68 N C 1.124 176.687 175.510 0.088 0.000 1.038 68 N CA 0.608 53.738 53.050 0.133 0.000 0.749 68 N CB -0.600 37.966 38.487 0.132 0.000 0.892 68 N HN 1.390 nan 8.380 nan 0.000 0.546 69 G N -0.369 108.474 108.800 0.071 0.000 2.233 69 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.270 69 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.270 69 G C -0.086 174.835 174.900 0.035 0.000 1.011 69 G CA 0.958 46.084 45.100 0.044 0.000 0.762 69 G HN 0.550 nan 8.290 nan 0.000 0.511 70 K N 0.053 120.482 120.400 0.048 0.000 2.426 70 K HA 0.392 4.712 4.320 -0.000 0.000 0.254 70 K C -0.155 176.443 176.600 -0.004 0.000 0.936 70 K CA -0.674 55.628 56.287 0.026 0.000 0.801 70 K CB 1.870 34.393 32.500 0.039 0.000 1.139 70 K HN 0.319 nan 8.250 nan 0.000 0.424 71 E N 2.634 122.807 120.200 -0.045 0.000 2.313 71 E HA 0.202 4.552 4.350 -0.000 0.000 0.276 71 E C -1.127 175.364 176.600 -0.181 0.000 1.031 71 E CA -0.587 55.745 56.400 -0.113 0.000 0.857 71 E CB 0.910 30.557 29.700 -0.089 0.000 1.040 71 E HN 0.165 nan 8.360 nan 0.000 0.408 72 V N 5.189 124.876 119.914 -0.379 0.000 2.444 72 V HA 0.272 4.392 4.120 -0.000 0.000 0.294 72 V C -0.404 175.377 176.094 -0.523 0.000 1.022 72 V CA -0.909 61.087 62.300 -0.507 0.000 0.850 72 V CB 1.566 32.809 31.823 -0.967 0.000 0.992 72 V HN 0.677 nan 8.190 nan 0.000 0.426 73 K N 2.791 123.007 120.400 -0.307 0.000 2.174 73 K HA 0.628 4.947 4.320 -0.000 0.000 0.275 73 K C 0.184 176.534 176.600 -0.417 0.000 1.015 73 K CA -0.163 55.922 56.287 -0.338 0.000 0.933 73 K CB 1.354 33.735 32.500 -0.200 0.000 1.025 73 K HN 0.835 nan 8.250 nan 0.000 0.463 74 S N 1.876 117.230 115.700 -0.576 0.000 2.566 74 S HA 0.727 5.196 4.470 -0.000 0.000 0.298 74 S C -0.876 173.254 174.600 -0.784 0.000 1.083 74 S CA -0.854 57.091 58.200 -0.424 0.000 0.978 74 S CB 0.730 63.853 63.200 -0.127 0.000 1.073 74 S HN 0.403 nan 8.310 nan 0.000 0.491 75 F N 0.063 120.035 119.950 0.037 0.000 2.650 75 F HA 0.709 5.236 4.527 0.000 0.000 0.320 75 F C 0.729 176.536 175.800 0.012 0.000 1.091 75 F CA -0.968 57.036 58.000 0.007 0.000 0.962 75 F CB 2.380 41.360 39.000 -0.033 0.000 1.363 75 F HN 0.600 nan 8.300 nan 0.000 0.482 76 S N 0.865 116.684 115.700 0.198 0.000 2.327 76 S HA 0.254 4.724 4.470 -0.000 0.000 0.203 76 S C -1.215 173.429 174.600 0.073 0.000 1.326 76 S CA -0.195 58.068 58.200 0.106 0.000 1.248 76 S CB -0.420 62.817 63.200 0.062 0.000 1.199 76 S HN 0.522 nan 8.310 nan 0.000 0.422 77 E N 2.100 122.341 120.200 0.067 0.000 2.141 77 E HA 0.495 4.844 4.350 -0.000 0.000 0.259 77 E C -2.178 174.422 176.600 0.001 0.000 0.883 77 E CA -2.299 54.100 56.400 -0.001 0.000 0.744 77 E CB 1.417 31.069 29.700 -0.081 0.000 1.150 77 E HN 0.135 nan 8.360 nan 0.000 0.420 78 P HA 0.012 nan 4.420 nan 0.000 0.223 78 P C -0.329 177.002 177.300 0.052 0.000 1.151 78 P CA 0.560 63.666 63.100 0.010 0.000 0.787 78 P CB 0.304 31.983 31.700 -0.034 0.000 0.788 79 D N -0.448 119.957 120.400 0.008 0.000 2.456 79 D HA 0.339 4.979 4.640 -0.000 0.000 0.219 79 D C 1.269 177.527 176.300 -0.070 0.000 1.126 79 D CA -0.422 53.588 54.000 0.016 0.000 0.890 79 D CB 0.570 41.358 40.800 -0.020 0.000 1.025 79 D HN -0.127 nan 8.370 nan 0.000 0.511 80 A N 2.960 125.734 122.820 -0.076 0.000 1.958 80 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 80 A C 2.143 179.507 177.584 -0.367 0.000 1.178 80 A CA 2.286 54.096 52.037 -0.379 0.000 0.642 80 A CB -0.725 17.697 19.000 -0.964 0.000 0.816 80 A HN 0.623 nan 8.150 nan 0.000 0.453 81 S N -0.537 115.031 115.700 -0.221 0.000 2.469 81 S HA -0.107 4.363 4.470 -0.000 0.000 0.238 81 S C 1.428 175.904 174.600 -0.207 0.000 0.998 81 S CA 1.435 59.529 58.200 -0.175 0.000 0.957 81 S CB -0.291 62.857 63.200 -0.086 0.000 0.764 81 S HN 0.657 nan 8.310 nan 0.000 0.514 82 K N 0.402 120.659 120.400 -0.238 0.000 2.404 82 K HA 0.339 4.659 4.320 -0.000 0.000 0.194 82 K C -0.147 176.213 176.600 -0.400 0.000 1.023 82 K CA -0.165 55.974 56.287 -0.247 0.000 1.094 82 K CB 0.009 32.403 32.500 -0.177 0.000 0.841 82 K HN 0.392 nan 8.250 nan 0.000 0.523 83 L N 2.892 123.750 121.223 -0.609 0.000 2.397 83 L HA 0.135 4.475 4.340 -0.000 0.000 0.271 83 L C -1.741 174.566 176.870 -0.939 0.000 1.148 83 L CA -1.715 52.495 54.840 -1.050 0.000 0.825 83 L CB 0.529 41.564 42.059 -1.706 0.000 1.117 83 L HN -0.107 nan 8.230 nan 0.000 0.456 84 P HA 0.002 nan 4.420 nan 0.000 0.220 84 P C 0.531 177.823 177.300 -0.013 0.000 1.793 84 P CA 0.046 62.909 63.100 -0.395 0.000 0.917 84 P CB -0.223 31.246 31.700 -0.386 0.000 1.755 85 W N 0.578 121.807 121.300 -0.117 0.000 2.363 85 W HA -0.089 4.570 4.660 -0.001 0.000 0.296 85 W C 2.353 178.851 176.519 -0.034 0.000 1.212 85 W CA 0.126 57.438 57.345 -0.056 0.000 1.260 85 W CB -0.261 29.186 29.460 -0.022 0.000 1.131 85 W HN 0.116 nan 8.180 nan 0.000 0.530 86 K N 0.991 121.511 120.400 0.199 0.000 2.002 86 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 86 K C 1.615 178.266 176.600 0.085 0.000 1.048 86 K CA 2.189 58.541 56.287 0.109 0.000 0.930 86 K CB -0.437 32.100 32.500 0.062 0.000 0.714 86 K HN -0.059 nan 8.250 nan 0.000 0.438 87 D N 0.287 120.730 120.400 0.072 0.000 2.149 87 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 87 D C 1.581 177.934 176.300 0.088 0.000 0.990 87 D CA 1.135 55.173 54.000 0.063 0.000 0.839 87 D CB 0.083 40.911 40.800 0.046 0.000 0.948 87 D HN 0.243 nan 8.370 nan 0.000 0.460 88 L N -0.768 120.536 121.223 0.136 0.000 2.591 88 L HA 0.162 4.502 4.340 -0.000 0.000 0.228 88 L C 0.455 177.370 176.870 0.075 0.000 1.133 88 L CA -0.053 54.868 54.840 0.136 0.000 0.880 88 L CB -0.332 41.865 42.059 0.229 0.000 1.033 88 L HN 0.021 nan 8.230 nan 0.000 0.450 89 N N 0.391 119.130 118.700 0.065 0.000 2.754 89 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 89 N C -0.186 175.312 175.510 -0.018 0.000 1.093 89 N CA 0.273 53.337 53.050 0.024 0.000 0.699 89 N CB -0.797 37.697 38.487 0.012 0.000 1.016 89 N HN 0.051 nan 8.380 nan 0.000 0.552 90 I N 0.617 121.163 120.570 -0.041 0.000 2.742 90 I HA -0.082 4.088 4.170 -0.000 0.000 0.287 90 I C 1.540 177.574 176.117 -0.137 0.000 1.186 90 I CA 0.569 61.767 61.300 -0.170 0.000 1.417 90 I CB 0.337 38.084 38.000 -0.421 0.000 1.377 90 I HN 0.198 nan 8.210 nan 0.000 0.556 91 D N 5.433 125.752 120.400 -0.135 0.000 2.149 91 D HA 0.034 4.673 4.640 -0.000 0.000 0.206 91 D C 0.332 176.559 176.300 -0.122 0.000 0.967 91 D CA 1.308 55.246 54.000 -0.102 0.000 0.848 91 D CB 0.620 41.371 40.800 -0.082 0.000 0.998 91 D HN 0.278 nan 8.370 nan 0.000 0.474 92 V N 1.180 120.991 119.914 -0.171 0.000 2.733 92 V HA 0.246 4.366 4.120 -0.000 0.000 0.306 92 V C -0.244 175.687 176.094 -0.273 0.000 1.084 92 V CA -0.877 61.319 62.300 -0.172 0.000 0.905 92 V CB 2.874 34.630 31.823 -0.111 0.000 1.010 92 V HN -0.264 nan 8.190 nan 0.000 0.424 93 V N 5.163 124.891 119.914 -0.311 0.000 2.407 93 V HA 0.379 4.499 4.120 -0.000 0.000 0.278 93 V C -0.208 175.742 176.094 -0.240 0.000 1.037 93 V CA -0.463 61.589 62.300 -0.414 0.000 0.900 93 V CB 1.543 32.968 31.823 -0.664 0.000 0.983 93 V HN 0.642 nan 8.190 nan 0.000 0.459 94 L N 5.056 126.183 121.223 -0.160 0.000 2.268 94 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 94 L C 0.201 177.068 176.870 -0.004 0.000 1.064 94 L CA -0.086 54.727 54.840 -0.045 0.000 0.824 94 L CB 0.880 42.943 42.059 0.007 0.000 1.202 94 L HN 0.709 nan 8.230 nan 0.000 0.433 95 E N 3.664 123.876 120.200 0.020 0.000 1.963 95 E HA 0.209 4.559 4.350 -0.000 0.000 0.274 95 E C -0.501 176.207 176.600 0.180 0.000 1.061 95 E CA -0.022 56.434 56.400 0.093 0.000 0.847 95 E CB 0.108 29.877 29.700 0.115 0.000 1.083 95 E HN 0.617 nan 8.360 nan 0.000 0.402 96 C N 3.280 122.703 119.300 0.205 0.000 2.976 96 C HA 0.160 4.620 4.460 -0.000 0.000 0.274 96 C C 1.677 176.811 174.990 0.240 0.000 1.487 96 C CA 0.275 59.418 59.018 0.208 0.000 1.789 96 C CB -1.161 26.691 27.740 0.187 0.000 2.771 96 C HN 0.823 nan 8.230 nan 0.000 0.551 97 T N -2.601 112.141 114.554 0.313 0.000 3.035 97 T HA 0.262 4.612 4.350 -0.000 0.000 0.259 97 T C 1.828 176.782 174.700 0.424 0.000 1.078 97 T CA 1.505 63.836 62.100 0.385 0.000 1.132 97 T CB -0.115 69.050 68.868 0.495 0.000 0.900 97 T HN 0.984 nan 8.240 nan 0.000 0.480 98 G N 0.589 109.576 108.800 0.311 0.000 2.176 98 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 98 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 98 G C 0.403 175.283 174.900 -0.033 0.000 0.979 98 G CA 0.236 45.413 45.100 0.129 0.000 0.641 98 G HN 0.568 nan 8.290 nan 0.000 0.530 99 F N -0.772 119.249 119.950 0.118 0.000 2.682 99 F HA 0.480 5.007 4.527 -0.001 0.000 0.308 99 F C 0.910 176.533 175.800 -0.295 0.000 1.093 99 F CA -0.266 57.688 58.000 -0.077 0.000 1.244 99 F CB 0.674 39.590 39.000 -0.141 0.000 1.052 99 F HN 0.190 nan 8.300 nan 0.000 0.573 100 Y N -0.601 119.824 120.300 0.208 0.000 2.685 100 Y HA 0.121 4.670 4.550 -0.001 0.000 0.257 100 Y C 0.945 176.923 175.900 0.130 0.000 1.053 100 Y CA -0.809 57.393 58.100 0.170 0.000 1.106 100 Y CB -0.012 38.580 38.460 0.221 0.000 1.193 100 Y HN -0.108 nan 8.280 nan 0.000 0.602 101 T N -2.541 112.110 114.554 0.161 0.000 4.099 101 T HA 0.292 4.642 4.350 -0.000 0.000 0.223 101 T C -0.456 174.299 174.700 0.093 0.000 0.968 101 T CA -0.091 62.080 62.100 0.118 0.000 0.966 101 T CB -0.360 68.543 68.868 0.058 0.000 1.328 101 T HN 0.335 nan 8.240 nan 0.000 0.783 102 D N -0.365 120.111 120.400 0.125 0.000 2.937 102 D HA 0.280 4.920 4.640 -0.000 0.000 0.215 102 D C 0.794 177.167 176.300 0.122 0.000 1.274 102 D CA -0.725 53.334 54.000 0.098 0.000 0.869 102 D CB 1.700 42.542 40.800 0.071 0.000 1.675 102 D HN -0.015 nan 8.370 nan 0.000 0.538 103 K N 2.058 122.516 120.400 0.097 0.000 2.034 103 K HA -0.207 4.113 4.320 -0.000 0.000 0.214 103 K C 0.860 177.522 176.600 0.102 0.000 1.051 103 K CA 2.286 58.631 56.287 0.096 0.000 0.931 103 K CB -0.124 32.419 32.500 0.072 0.000 0.715 103 K HN 0.473 nan 8.250 nan 0.000 0.446 104 D N -0.071 120.382 120.400 0.087 0.000 2.149 104 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 104 D C 1.771 178.136 176.300 0.108 0.000 0.972 104 D CA 0.916 54.965 54.000 0.082 0.000 0.835 104 D CB -0.071 40.765 40.800 0.060 0.000 0.966 104 D HN 0.300 nan 8.370 nan 0.000 0.476 105 K N 0.592 121.071 120.400 0.131 0.000 2.057 105 K HA -0.027 4.292 4.320 -0.000 0.000 0.206 105 K C 1.958 178.749 176.600 0.318 0.000 1.050 105 K CA 0.958 57.361 56.287 0.194 0.000 0.935 105 K CB 0.024 32.613 32.500 0.147 0.000 0.715 105 K HN -0.013 nan 8.250 nan 0.000 0.439 106 A N 0.762 123.755 122.820 0.289 0.000 2.067 106 A HA -0.183 4.136 4.320 -0.000 0.000 0.219 106 A C 1.886 179.586 177.584 0.193 0.000 1.158 106 A CA 1.268 53.474 52.037 0.282 0.000 0.661 106 A CB -0.373 18.785 19.000 0.264 0.000 0.801 106 A HN 0.335 nan 8.150 nan 0.000 0.452 107 Q N 0.247 120.134 119.800 0.146 0.000 2.297 107 Q HA -0.111 4.229 4.340 -0.000 0.000 0.208 107 Q C 1.865 177.912 176.000 0.079 0.000 0.981 107 Q CA 1.760 57.628 55.803 0.108 0.000 0.876 107 Q CB -0.663 28.126 28.738 0.085 0.000 0.921 107 Q HN 0.599 nan 8.270 nan 0.000 0.446 108 A N -0.170 122.673 122.820 0.038 0.000 1.948 108 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 108 A C 1.785 179.320 177.584 -0.081 0.000 1.177 108 A CA 1.752 53.760 52.037 -0.048 0.000 0.636 108 A CB -0.923 18.031 19.000 -0.076 0.000 0.815 108 A HN 0.583 nan 8.150 nan 0.000 0.449 109 H N -0.180 118.927 119.070 0.062 0.000 2.353 109 H HA -0.093 4.462 4.556 -0.000 0.000 0.300 109 H C 2.185 177.633 175.328 0.200 0.000 1.090 109 H CA 1.660 57.823 56.048 0.192 0.000 1.327 109 H CB -0.280 29.595 29.762 0.188 0.000 1.383 109 H HN 0.409 nan 8.280 nan 0.000 0.508 110 I N 1.027 121.734 120.570 0.229 0.000 2.179 110 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 110 I C 2.181 178.364 176.117 0.111 0.000 1.088 110 I CA 1.059 62.447 61.300 0.146 0.000 1.357 110 I CB -1.090 36.972 38.000 0.102 0.000 1.051 110 I HN 0.212 nan 8.210 nan 0.000 0.409 111 E N 1.156 121.404 120.200 0.080 0.000 2.118 111 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 111 E C 2.259 178.881 176.600 0.037 0.000 0.992 111 E CA 1.457 57.884 56.400 0.045 0.000 0.804 111 E CB -0.179 29.534 29.700 0.021 0.000 0.741 111 E HN 0.511 nan 8.360 nan 0.000 0.458 112 A N -0.168 122.680 122.820 0.047 0.000 2.125 112 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 112 A C 1.853 179.506 177.584 0.115 0.000 1.156 112 A CA 1.364 53.408 52.037 0.012 0.000 0.671 112 A CB -0.318 18.619 19.000 -0.105 0.000 0.794 112 A HN 0.406 nan 8.150 nan 0.000 0.459 113 G N -3.027 105.875 108.800 0.169 0.000 2.192 113 G HA2 0.219 4.179 3.960 -0.000 0.000 0.193 113 G HA3 0.219 4.179 3.960 -0.000 0.000 0.193 113 G C 0.318 175.320 174.900 0.171 0.000 0.999 113 G CA 0.099 45.292 45.100 0.155 0.000 0.659 113 G HN 1.463 nan 8.290 nan 0.000 0.503 114 A N 0.267 123.219 122.820 0.220 0.000 2.407 114 A HA 0.697 5.017 4.320 -0.000 0.000 0.248 114 A C 1.278 178.883 177.584 0.034 0.000 1.082 114 A CA 0.939 53.009 52.037 0.055 0.000 0.785 114 A CB 0.424 19.389 19.000 -0.058 0.000 1.020 114 A HN 0.330 nan 8.150 nan 0.000 0.489 115 K N 0.590 120.981 120.400 -0.015 0.000 2.116 115 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 115 K C 0.165 176.764 176.600 -0.003 0.000 1.052 115 K CA 1.117 57.401 56.287 -0.004 0.000 0.952 115 K CB 0.005 32.494 32.500 -0.018 0.000 0.729 115 K HN 0.651 nan 8.250 nan 0.000 0.446 116 K N 0.374 120.758 120.400 -0.027 0.000 2.482 116 K HA 0.458 4.778 4.320 -0.000 0.000 0.257 116 K C -1.392 175.187 176.600 -0.035 0.000 0.969 116 K CA -0.769 55.508 56.287 -0.016 0.000 0.842 116 K CB 3.022 35.511 32.500 -0.019 0.000 1.359 116 K HN -0.276 nan 8.250 nan 0.000 0.441 117 V N 2.152 122.064 119.914 -0.003 0.000 2.638 117 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 117 V C -1.347 174.755 176.094 0.014 0.000 1.052 117 V CA -0.912 61.378 62.300 -0.016 0.000 0.885 117 V CB 1.775 33.628 31.823 0.049 0.000 0.999 117 V HN 0.542 nan 8.190 nan 0.000 0.424 118 L N 6.451 127.674 121.223 -0.000 0.000 2.319 118 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 118 L C -0.539 176.370 176.870 0.066 0.000 1.005 118 L CA 0.136 54.999 54.840 0.039 0.000 0.828 118 L CB 1.150 43.224 42.059 0.026 0.000 1.227 118 L HN 0.551 nan 8.230 nan 0.000 0.415 119 I N 3.627 124.261 120.570 0.105 0.000 2.395 119 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 119 I C 0.935 177.160 176.117 0.180 0.000 1.023 119 I CA -0.233 61.153 61.300 0.143 0.000 1.350 119 I CB 1.609 39.701 38.000 0.153 0.000 1.409 119 I HN 0.787 nan 8.210 nan 0.000 0.507 120 S N 4.707 120.533 115.700 0.210 0.000 2.767 120 S HA 0.611 5.081 4.470 -0.000 0.000 0.253 120 S C 0.096 174.830 174.600 0.223 0.000 1.082 120 S CA -0.259 58.133 58.200 0.320 0.000 1.148 120 S CB -0.365 63.018 63.200 0.304 0.000 0.808 120 S HN 0.778 nan 8.310 nan 0.000 0.466 121 A N 0.734 123.660 122.820 0.178 0.000 2.566 121 A HA 0.756 5.076 4.320 -0.000 0.000 0.290 121 A C -3.340 174.298 177.584 0.090 0.000 1.071 121 A CA -1.569 50.508 52.037 0.066 0.000 0.658 121 A CB 0.132 19.154 19.000 0.036 0.000 1.285 121 A HN 0.292 nan 8.150 nan 0.000 0.427 122 P HA 0.460 nan 4.420 nan 0.000 0.269 122 P C -0.544 176.790 177.300 0.056 0.000 1.215 122 P CA 0.357 63.491 63.100 0.056 0.000 0.780 122 P CB 0.937 32.656 31.700 0.031 0.000 0.898 123 A N 0.976 123.832 122.820 0.060 0.000 2.455 123 A HA 0.643 4.962 4.320 -0.000 0.000 0.300 123 A C -0.084 177.531 177.584 0.052 0.000 1.040 123 A CA -0.434 51.641 52.037 0.064 0.000 0.697 123 A CB 0.753 19.806 19.000 0.088 0.000 1.265 123 A HN 0.532 nan 8.150 nan 0.000 0.407 124 T N -0.234 114.347 114.554 0.045 0.000 2.816 124 T HA 0.761 5.111 4.350 -0.000 0.000 0.282 124 T C 0.807 175.534 174.700 0.045 0.000 0.993 124 T CA 0.385 62.507 62.100 0.038 0.000 0.994 124 T CB 1.102 69.986 68.868 0.028 0.000 1.025 124 T HN 2.685 nan 8.240 nan 0.000 0.529 125 G N 0.514 109.337 108.800 0.038 0.000 2.631 125 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.504 125 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.504 125 G C -0.860 174.064 174.900 0.040 0.000 1.306 125 G CA -0.263 44.862 45.100 0.040 0.000 0.897 125 G HN 1.019 nan 8.290 nan 0.000 0.520 126 D N 0.631 121.055 120.400 0.039 0.000 2.517 126 D HA 0.510 5.150 4.640 -0.000 0.000 0.220 126 D C 0.318 176.643 176.300 0.041 0.000 1.158 126 D CA 0.126 54.147 54.000 0.036 0.000 0.992 126 D CB -0.486 40.333 40.800 0.032 0.000 1.058 126 D HN 0.960 nan 8.370 nan 0.000 0.516 127 L N -0.390 120.859 121.223 0.043 0.000 2.491 127 L HA 0.637 4.977 4.340 -0.000 0.000 0.254 127 L C -0.596 176.302 176.870 0.047 0.000 1.048 127 L CA -1.170 53.700 54.840 0.049 0.000 0.855 127 L CB 0.869 42.964 42.059 0.060 0.000 1.466 127 L HN -0.231 nan 8.230 nan 0.000 0.409 128 K N -0.119 120.311 120.400 0.051 0.000 2.174 128 K HA 0.690 5.010 4.320 -0.000 0.000 0.275 128 K C -0.789 175.846 176.600 0.058 0.000 1.015 128 K CA -0.500 55.817 56.287 0.049 0.000 0.933 128 K CB 1.283 33.813 32.500 0.051 0.000 1.025 128 K HN 0.720 nan 8.250 nan 0.000 0.463 129 T N 3.445 118.030 114.554 0.052 0.000 2.770 129 T HA 0.401 4.751 4.350 -0.000 0.000 0.283 129 T C -0.444 174.291 174.700 0.058 0.000 0.988 129 T CA -0.629 61.508 62.100 0.061 0.000 0.957 129 T CB 0.431 69.331 68.868 0.053 0.000 0.930 129 T HN 0.239 nan 8.240 nan 0.000 0.443 130 I N 3.973 124.589 120.570 0.077 0.000 2.418 130 I HA 0.388 4.557 4.170 -0.000 0.000 0.287 130 I C -0.267 175.901 176.117 0.085 0.000 1.008 130 I CA -1.039 60.308 61.300 0.078 0.000 1.104 130 I CB 1.659 39.724 38.000 0.109 0.000 1.264 130 I HN 0.311 nan 8.210 nan 0.000 0.438 131 V N 7.020 126.973 119.914 0.064 0.000 2.347 131 V HA 0.278 4.398 4.120 -0.000 0.000 0.280 131 V C -0.009 176.145 176.094 0.101 0.000 1.021 131 V CA -0.772 61.572 62.300 0.072 0.000 0.847 131 V CB 1.387 33.229 31.823 0.032 0.000 0.990 131 V HN 0.493 nan 8.190 nan 0.000 0.444 132 F N 6.114 126.064 119.950 0.001 0.000 2.572 132 F HA 0.166 4.693 4.527 0.000 0.000 0.370 132 F C 1.414 177.258 175.800 0.073 0.000 1.103 132 F CA 0.782 58.780 58.000 -0.004 0.000 1.286 132 F CB 0.177 39.081 39.000 -0.159 0.000 1.105 132 F HN 0.735 nan 8.300 nan 0.000 0.583 133 N N 2.288 120.804 118.700 -0.307 0.000 2.909 133 N HA -0.218 4.522 4.740 -0.000 0.000 0.242 133 N C 0.711 176.163 175.510 -0.097 0.000 0.975 133 N CA 1.539 54.500 53.050 -0.147 0.000 0.921 133 N CB -1.149 37.364 38.487 0.044 0.000 1.112 133 N HN 0.727 nan 8.380 nan 0.000 0.581 134 T N -0.554 113.943 114.554 -0.096 0.000 3.087 134 T HA 0.104 4.454 4.350 -0.000 0.000 0.237 134 T C 1.153 175.754 174.700 -0.166 0.000 0.990 134 T CA 0.976 63.005 62.100 -0.119 0.000 1.160 134 T CB 0.230 69.045 68.868 -0.089 0.000 0.923 134 T HN 0.622 nan 8.240 nan 0.000 0.442 135 N N 0.609 119.213 118.700 -0.160 0.000 2.232 135 N HA 0.043 4.782 4.740 -0.000 0.000 0.240 135 N C 1.382 176.763 175.510 -0.214 0.000 1.307 135 N CA -0.203 52.736 53.050 -0.185 0.000 0.859 135 N CB -0.093 38.337 38.487 -0.094 0.000 1.260 135 N HN 0.409 nan 8.380 nan 0.000 0.501 136 H N 0.677 119.582 119.070 -0.274 0.000 2.457 136 H HA -0.070 4.486 4.556 -0.000 0.000 0.297 136 H C 0.860 176.047 175.328 -0.236 0.000 1.092 136 H CA 0.963 56.841 56.048 -0.283 0.000 1.309 136 H CB -0.086 29.366 29.762 -0.517 0.000 1.382 136 H HN 0.344 nan 8.280 nan 0.000 0.535 137 Q N 0.657 120.033 119.800 -0.707 0.000 2.443 137 Q HA -0.103 4.237 4.340 -0.000 0.000 0.213 137 Q C 1.541 177.490 176.000 -0.085 0.000 0.982 137 Q CA 0.656 56.259 55.803 -0.333 0.000 0.894 137 Q CB 0.063 28.581 28.738 -0.368 0.000 0.947 137 Q HN 0.624 nan 8.270 nan 0.000 0.480 138 E N 0.498 120.654 120.200 -0.074 0.000 2.208 138 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 138 E C 0.623 177.250 176.600 0.045 0.000 0.988 138 E CA 0.222 56.613 56.400 -0.014 0.000 0.828 138 E CB -0.015 29.674 29.700 -0.018 0.000 0.763 138 E HN 0.372 nan 8.360 nan 0.000 0.478 139 L N 2.552 123.840 121.223 0.108 0.000 2.410 139 L HA -0.009 4.331 4.340 -0.000 0.000 0.273 139 L C 0.828 177.772 176.870 0.124 0.000 1.152 139 L CA -0.002 54.924 54.840 0.144 0.000 0.855 139 L CB 0.313 42.516 42.059 0.240 0.000 1.129 139 L HN -0.019 nan 8.230 nan 0.000 0.463 140 D N 0.544 120.984 120.400 0.068 0.000 2.513 140 D HA 0.170 4.810 4.640 -0.000 0.000 0.222 140 D C 1.074 177.382 176.300 0.014 0.000 1.210 140 D CA 0.310 54.333 54.000 0.038 0.000 0.825 140 D CB 0.915 41.731 40.800 0.028 0.000 1.037 140 D HN 0.688 nan 8.370 nan 0.000 0.506 141 G N 0.596 109.403 108.800 0.010 0.000 2.217 141 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.246 141 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.246 141 G C 1.042 175.942 174.900 0.001 0.000 0.990 141 G CA 0.582 45.676 45.100 -0.010 0.000 0.627 141 G HN 0.829 nan 8.290 nan 0.000 0.522 142 S N -0.118 115.589 115.700 0.011 0.000 2.557 142 S HA 0.491 4.961 4.470 -0.000 0.000 0.223 142 S C 0.347 174.960 174.600 0.022 0.000 0.969 142 S CA 0.468 58.676 58.200 0.014 0.000 0.927 142 S CB 0.639 63.847 63.200 0.013 0.000 0.806 142 S HN 0.459 nan 8.310 nan 0.000 0.489 143 E N 1.135 121.352 120.200 0.028 0.000 2.354 143 E HA 0.391 4.741 4.350 -0.000 0.000 0.269 143 E C 0.697 177.317 176.600 0.034 0.000 1.036 143 E CA 0.018 56.440 56.400 0.036 0.000 0.876 143 E CB 0.960 30.689 29.700 0.048 0.000 1.009 143 E HN 0.099 nan 8.360 nan 0.000 0.416 144 T N 0.772 115.349 114.554 0.039 0.000 3.038 144 T HA 0.171 4.521 4.350 -0.000 0.000 0.244 144 T C -0.124 174.606 174.700 0.050 0.000 1.016 144 T CA 0.109 62.233 62.100 0.040 0.000 1.098 144 T CB 0.561 69.454 68.868 0.042 0.000 0.954 144 T HN 0.175 nan 8.240 nan 0.000 0.469 145 V N 2.244 122.193 119.914 0.059 0.000 2.531 145 V HA 0.659 4.779 4.120 -0.000 0.000 0.301 145 V C -0.853 175.284 176.094 0.071 0.000 1.034 145 V CA -0.793 61.550 62.300 0.072 0.000 0.865 145 V CB 1.910 33.786 31.823 0.089 0.000 0.995 145 V HN 0.013 nan 8.190 nan 0.000 0.424 146 V N 2.879 122.837 119.914 0.074 0.000 2.735 146 V HA 0.580 4.700 4.120 -0.000 0.000 0.310 146 V C -0.023 176.125 176.094 0.090 0.000 1.061 146 V CA -0.513 61.834 62.300 0.079 0.000 0.913 146 V CB 2.388 34.258 31.823 0.080 0.000 1.005 146 V HN 0.863 nan 8.190 nan 0.000 0.428 147 S N 2.259 118.015 115.700 0.094 0.000 2.480 147 S HA 0.514 4.984 4.470 -0.000 0.000 0.286 147 S C 1.045 175.717 174.600 0.121 0.000 1.180 147 S CA 0.171 58.437 58.200 0.110 0.000 1.075 147 S CB 1.324 64.584 63.200 0.100 0.000 0.996 147 S HN 1.096 nan 8.310 nan 0.000 0.487 148 G N 2.731 111.624 108.800 0.155 0.000 3.181 148 G HA2 0.493 4.453 3.960 -0.000 0.000 0.219 148 G HA3 0.493 4.453 3.960 -0.000 0.000 0.219 148 G C 0.740 175.791 174.900 0.252 0.000 1.182 148 G CA 0.371 45.567 45.100 0.159 0.000 0.791 148 G HN 1.619 nan 8.290 nan 0.000 0.537 149 A N -0.612 122.344 122.820 0.227 0.000 6.506 149 A HA 0.110 4.430 4.320 -0.000 0.000 0.234 149 A C 0.803 178.543 177.584 0.260 0.000 2.257 149 A CA 0.564 52.724 52.037 0.205 0.000 0.695 149 A CB -1.618 17.480 19.000 0.162 0.000 0.929 149 A HN 1.936 nan 8.150 nan 0.000 0.364 150 S N -1.208 114.572 115.700 0.132 0.000 2.713 150 S HA 0.512 4.982 4.470 -0.000 0.000 0.283 150 S C 1.605 176.226 174.600 0.035 0.000 1.161 150 S CA 0.259 58.435 58.200 -0.038 0.000 0.999 150 S CB 0.835 64.008 63.200 -0.046 0.000 1.039 150 S HN 2.435 nan 8.310 nan 0.000 0.548 151 C N 0.326 119.535 119.300 -0.152 0.000 2.413 151 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 151 C C 2.570 177.482 174.990 -0.129 0.000 1.228 151 C CA 1.437 60.520 59.018 0.110 0.000 1.731 151 C CB -2.377 25.497 27.740 0.224 0.000 2.042 151 C HN 0.910 nan 8.230 nan 0.000 0.468 152 T N 1.109 115.572 114.554 -0.152 0.000 2.746 152 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 152 T C 1.825 176.368 174.700 -0.261 0.000 1.039 152 T CA 2.379 64.269 62.100 -0.350 0.000 1.142 152 T CB -0.789 68.037 68.868 -0.071 0.000 0.866 152 T HN 0.720 nan 8.240 nan 0.000 0.444 153 T N 2.405 116.897 114.554 -0.103 0.000 2.746 153 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 153 T C 2.014 176.682 174.700 -0.055 0.000 1.039 153 T CA 0.860 62.928 62.100 -0.054 0.000 1.142 153 T CB -0.354 68.519 68.868 0.008 0.000 0.866 153 T HN 0.400 nan 8.240 nan 0.000 0.444 154 N N 1.193 119.886 118.700 -0.011 0.000 2.223 154 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 154 N C 2.230 177.702 175.510 -0.063 0.000 1.016 154 N CA 1.564 54.621 53.050 0.012 0.000 0.863 154 N CB -0.173 38.388 38.487 0.123 0.000 0.983 154 N HN 0.517 nan 8.380 nan 0.000 0.429 155 S N 0.505 116.067 115.700 -0.230 0.000 2.406 155 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 155 S C 1.922 176.441 174.600 -0.135 0.000 1.020 155 S CA 0.377 58.434 58.200 -0.240 0.000 0.965 155 S CB -0.186 62.578 63.200 -0.727 0.000 0.798 155 S HN 0.186 nan 8.310 nan 0.000 0.488 156 L N 1.622 122.751 121.223 -0.156 0.000 2.168 156 L HA 0.490 4.830 4.340 -0.000 0.000 0.203 156 L C 2.615 179.417 176.870 -0.114 0.000 1.078 156 L CA 1.336 56.113 54.840 -0.105 0.000 0.780 156 L CB -1.221 40.782 42.059 -0.093 0.000 0.939 156 L HN 0.293 nan 8.230 nan 0.000 0.451 157 A N 1.104 123.853 122.820 -0.119 0.000 1.883 157 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 157 A C -0.095 177.365 177.584 -0.207 0.000 1.186 157 A CA 1.984 53.946 52.037 -0.125 0.000 0.624 157 A CB -2.171 16.775 19.000 -0.089 0.000 0.822 157 A HN 0.498 nan 8.150 nan 0.000 0.444 158 P HA -0.063 nan 4.420 nan 0.000 0.219 158 P C 1.597 178.500 177.300 -0.661 0.000 1.150 158 P CA 1.254 63.989 63.100 -0.609 0.000 0.814 158 P CB -0.202 30.869 31.700 -1.049 0.000 0.787 159 V N 1.210 120.832 119.914 -0.486 0.000 2.270 159 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 159 V C 2.859 178.909 176.094 -0.074 0.000 1.043 159 V CA 2.295 64.503 62.300 -0.152 0.000 1.014 159 V CB -1.779 30.081 31.823 0.062 0.000 0.645 159 V HN 0.088 nan 8.190 nan 0.000 0.447 160 A N -0.015 122.759 122.820 -0.077 0.000 1.940 160 A HA -0.312 4.007 4.320 -0.000 0.000 0.219 160 A C 2.336 179.897 177.584 -0.038 0.000 1.176 160 A CA 2.456 54.468 52.037 -0.042 0.000 0.631 160 A CB -0.536 18.437 19.000 -0.046 0.000 0.814 160 A HN 0.574 nan 8.150 nan 0.000 0.446 161 K N -0.450 119.904 120.400 -0.077 0.000 2.025 161 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 161 K C 1.811 178.396 176.600 -0.025 0.000 1.049 161 K CA 1.581 57.831 56.287 -0.062 0.000 0.933 161 K CB -0.298 32.143 32.500 -0.098 0.000 0.714 161 K HN 0.192 nan 8.250 nan 0.000 0.438 162 V N 1.845 121.745 119.914 -0.023 0.000 2.295 162 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 162 V C 2.365 178.541 176.094 0.137 0.000 1.049 162 V CA 1.698 64.024 62.300 0.044 0.000 1.024 162 V CB -0.363 31.500 31.823 0.067 0.000 0.648 162 V HN 0.338 nan 8.190 nan 0.000 0.447 163 L N 0.127 121.431 121.223 0.135 0.000 2.042 163 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 163 L C 2.410 179.411 176.870 0.217 0.000 1.076 163 L CA 2.186 57.154 54.840 0.214 0.000 0.749 163 L CB -0.668 41.432 42.059 0.068 0.000 0.893 163 L HN 0.442 nan 8.230 nan 0.000 0.432 164 N N -0.208 118.551 118.700 0.099 0.000 2.109 164 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 164 N C 1.513 177.049 175.510 0.044 0.000 1.034 164 N CA 1.449 54.538 53.050 0.064 0.000 0.846 164 N CB -0.022 38.478 38.487 0.022 0.000 1.010 164 N HN 0.130 nan 8.380 nan 0.000 0.425 165 D N 0.227 120.638 120.400 0.017 0.000 2.116 165 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 165 D C 0.962 177.220 176.300 -0.070 0.000 0.998 165 D CA 1.188 55.173 54.000 -0.024 0.000 0.836 165 D CB -0.315 40.465 40.800 -0.033 0.000 0.951 165 D HN 0.409 nan 8.370 nan 0.000 0.449 166 D N -1.570 118.774 120.400 -0.094 0.000 2.327 166 D HA 0.033 4.673 4.640 -0.000 0.000 0.205 166 D C 1.221 177.127 176.300 -0.656 0.000 0.989 166 D CA 0.376 54.147 54.000 -0.381 0.000 0.873 166 D CB 0.118 40.627 40.800 -0.485 0.000 0.955 166 D HN 0.287 nan 8.370 nan 0.000 0.515 167 F N -0.334 119.608 119.950 -0.013 0.000 2.831 167 F HA 0.321 4.848 4.527 -0.000 0.000 0.334 167 F C 0.954 176.750 175.800 -0.007 0.000 1.071 167 F CA -0.062 57.934 58.000 -0.007 0.000 1.172 167 F CB 0.854 39.853 39.000 -0.002 0.000 1.054 167 F HN -0.153 nan 8.300 nan 0.000 0.572 168 G N 2.710 111.588 108.800 0.131 0.000 3.273 168 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.325 168 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.325 168 G C -0.923 174.027 174.900 0.084 0.000 0.960 168 G CA -0.754 44.392 45.100 0.077 0.000 0.808 168 G HN 0.183 nan 8.290 nan 0.000 0.387 169 L N 3.957 125.216 121.223 0.060 0.000 2.361 169 L HA 0.550 4.890 4.340 -0.000 0.000 0.278 169 L C 1.298 178.184 176.870 0.026 0.000 1.113 169 L CA 0.179 55.045 54.840 0.042 0.000 0.849 169 L CB 1.460 43.536 42.059 0.029 0.000 1.155 169 L HN 0.402 nan 8.230 nan 0.000 0.452 170 V N 3.964 123.891 119.914 0.022 0.000 2.341 170 V HA 0.156 4.276 4.120 -0.000 0.000 0.240 170 V C 0.506 176.604 176.094 0.007 0.000 1.035 170 V CA 1.258 63.566 62.300 0.014 0.000 1.033 170 V CB -0.484 31.347 31.823 0.013 0.000 0.678 170 V HN 0.957 nan 8.190 nan 0.000 0.464 171 E N -1.461 118.741 120.200 0.004 0.000 2.417 171 E HA 0.570 4.920 4.350 -0.000 0.000 0.280 171 E C -0.706 175.892 176.600 -0.003 0.000 1.112 171 E CA -0.419 55.981 56.400 0.000 0.000 0.863 171 E CB 1.524 31.224 29.700 -0.001 0.000 1.346 171 E HN 0.287 nan 8.360 nan 0.000 0.443 172 G N 0.293 109.089 108.800 -0.006 0.000 2.632 172 G HA2 0.538 4.498 3.960 -0.000 0.000 0.292 172 G HA3 0.538 4.498 3.960 -0.000 0.000 0.292 172 G C -1.714 173.180 174.900 -0.010 0.000 1.465 172 G CA -0.888 44.207 45.100 -0.009 0.000 0.824 172 G HN 0.372 nan 8.290 nan 0.000 0.509 173 L N 0.593 121.809 121.223 -0.012 0.000 2.341 173 L HA 0.769 5.109 4.340 -0.000 0.000 0.267 173 L C -0.143 176.719 176.870 -0.014 0.000 1.009 173 L CA -0.918 53.914 54.840 -0.012 0.000 0.819 173 L CB 2.550 44.602 42.059 -0.011 0.000 1.323 173 L HN 0.587 nan 8.230 nan 0.000 0.425 174 M N 1.112 120.704 119.600 -0.013 0.000 2.393 174 M HA 0.515 4.995 4.480 -0.000 0.000 0.316 174 M C -1.450 174.842 176.300 -0.012 0.000 1.087 174 M CA -0.123 55.168 55.300 -0.014 0.000 0.937 174 M CB 2.176 34.769 32.600 -0.012 0.000 1.668 174 M HN 0.507 nan 8.290 nan 0.000 0.438 175 T N 2.452 116.996 114.554 -0.016 0.000 2.809 175 T HA 0.339 4.688 4.350 -0.000 0.000 0.284 175 T C -0.721 173.977 174.700 -0.003 0.000 0.992 175 T CA -0.358 61.735 62.100 -0.011 0.000 0.957 175 T CB 1.444 70.301 68.868 -0.019 0.000 0.942 175 T HN 0.698 nan 8.240 nan 0.000 0.439 176 T N 3.932 118.500 114.554 0.023 0.000 2.767 176 T HA 0.589 4.939 4.350 -0.000 0.000 0.284 176 T C -0.163 174.559 174.700 0.037 0.000 0.973 176 T CA -0.644 61.493 62.100 0.062 0.000 0.996 176 T CB -0.133 68.822 68.868 0.145 0.000 0.927 176 T HN 0.440 nan 8.240 nan 0.000 0.456 177 I N 6.299 126.873 120.570 0.008 0.000 2.291 177 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 177 I C 0.580 176.688 176.117 -0.014 0.000 1.050 177 I CA -0.545 60.752 61.300 -0.006 0.000 1.245 177 I CB 0.588 38.572 38.000 -0.026 0.000 1.405 177 I HN 0.501 nan 8.210 nan 0.000 0.478 178 N N 4.647 123.348 118.700 0.001 0.000 2.361 178 N HA 0.522 5.262 4.740 -0.000 0.000 0.302 178 N C -0.266 175.237 175.510 -0.011 0.000 1.074 178 N CA -0.489 52.545 53.050 -0.027 0.000 0.850 178 N CB 2.348 40.844 38.487 0.016 0.000 1.228 178 N HN 0.611 nan 8.380 nan 0.000 0.491 179 A N 1.768 124.550 122.820 -0.063 0.000 2.520 179 A HA 0.083 4.403 4.320 -0.000 0.000 0.235 179 A C -0.238 177.323 177.584 -0.040 0.000 1.065 179 A CA 0.061 52.047 52.037 -0.084 0.000 0.764 179 A CB -0.441 18.452 19.000 -0.179 0.000 1.002 179 A HN 0.629 nan 8.150 nan 0.000 0.502 180 Y N 0.882 121.180 120.300 -0.003 0.000 2.379 180 Y HA 0.537 5.086 4.550 -0.002 0.000 0.337 180 Y C 0.656 176.562 175.900 0.010 0.000 1.238 180 Y CA -0.258 57.844 58.100 0.004 0.000 1.405 180 Y CB 0.154 38.619 38.460 0.008 0.000 1.310 180 Y HN 0.750 nan 8.280 nan 0.000 0.569 181 T N -1.476 113.186 114.554 0.180 0.000 2.858 181 T HA 0.525 4.875 4.350 -0.000 0.000 0.285 181 T C 0.974 175.769 174.700 0.158 0.000 1.052 181 T CA -0.580 61.578 62.100 0.097 0.000 1.009 181 T CB 1.189 70.087 68.868 0.049 0.000 1.241 181 T HN 0.882 nan 8.240 nan 0.000 0.542 182 G N 0.208 109.075 108.800 0.111 0.000 2.679 182 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.212 182 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.212 182 G C 0.845 175.818 174.900 0.121 0.000 1.137 182 G CA 0.549 45.720 45.100 0.119 0.000 0.787 182 G HN 0.910 nan 8.290 nan 0.000 0.534 183 D N -0.201 120.273 120.400 0.124 0.000 2.324 183 D HA 0.019 4.659 4.640 -0.000 0.000 0.235 183 D C 0.636 177.079 176.300 0.238 0.000 1.095 183 D CA 0.083 54.175 54.000 0.154 0.000 0.871 183 D CB 0.044 40.917 40.800 0.121 0.000 0.906 183 D HN 0.318 nan 8.370 nan 0.000 0.522 184 Q N -0.150 119.758 119.800 0.180 0.000 2.351 184 Q HA 0.378 4.718 4.340 -0.000 0.000 0.273 184 Q C -0.560 175.518 176.000 0.130 0.000 1.077 184 Q CA -0.976 54.924 55.803 0.162 0.000 0.843 184 Q CB 1.525 30.326 28.738 0.106 0.000 1.367 184 Q HN -0.052 nan 8.270 nan 0.000 0.449 185 N N 0.459 119.226 118.700 0.111 0.000 2.524 185 N HA 0.050 4.790 4.740 -0.000 0.000 0.283 185 N C 0.795 176.308 175.510 0.006 0.000 1.142 185 N CA 0.121 53.209 53.050 0.064 0.000 0.984 185 N CB 1.413 39.942 38.487 0.070 0.000 1.155 185 N HN 0.773 nan 8.380 nan 0.000 0.467 186 T N -0.894 113.659 114.554 -0.003 0.000 2.812 186 T HA -0.046 4.303 4.350 -0.000 0.000 0.264 186 T C 0.416 175.088 174.700 -0.047 0.000 1.042 186 T CA 1.064 63.141 62.100 -0.038 0.000 1.140 186 T CB 0.167 69.027 68.868 -0.013 0.000 0.870 186 T HN 0.382 nan 8.240 nan 0.000 0.445 187 Q N 1.462 121.249 119.800 -0.021 0.000 2.348 187 Q HA 0.361 4.701 4.340 -0.000 0.000 0.271 187 Q C -1.257 174.740 176.000 -0.006 0.000 1.067 187 Q CA -0.762 55.030 55.803 -0.019 0.000 0.839 187 Q CB 1.615 30.345 28.738 -0.012 0.000 1.354 187 Q HN 0.377 nan 8.270 nan 0.000 0.447 188 D N 1.494 121.889 120.400 -0.008 0.000 2.772 188 D HA 0.216 4.856 4.640 -0.000 0.000 0.227 188 D C -0.560 175.747 176.300 0.012 0.000 1.114 188 D CA 0.930 54.931 54.000 0.002 0.000 0.832 188 D CB 0.244 41.042 40.800 -0.003 0.000 1.154 188 D HN 0.581 nan 8.370 nan 0.000 0.514 189 A N 3.512 126.348 122.820 0.027 0.000 2.601 189 A HA 0.591 4.911 4.320 -0.000 0.000 0.291 189 A C -2.810 174.803 177.584 0.048 0.000 1.075 189 A CA -1.386 50.669 52.037 0.030 0.000 0.671 189 A CB 0.950 19.965 19.000 0.025 0.000 1.277 189 A HN 0.256 nan 8.150 nan 0.000 0.417 190 P HA 0.048 nan 4.420 nan 0.000 0.263 190 P C -0.799 176.544 177.300 0.072 0.000 1.175 190 P CA 0.625 63.755 63.100 0.050 0.000 0.761 190 P CB 0.096 31.812 31.700 0.025 0.000 0.794 191 H N 3.599 122.673 119.070 0.007 0.000 2.517 191 H HA 0.186 4.742 4.556 -0.001 0.000 0.317 191 H C 1.296 176.632 175.328 0.012 0.000 1.080 191 H CA -0.460 55.594 56.048 0.010 0.000 1.301 191 H CB 0.882 30.647 29.762 0.006 0.000 1.425 191 H HN 0.378 nan 8.280 nan 0.000 0.471 192 R N 3.101 123.343 120.500 -0.430 0.000 2.139 192 R HA -0.108 4.232 4.340 -0.000 0.000 0.243 192 R C 0.948 177.196 176.300 -0.087 0.000 1.145 192 R CA 1.415 57.383 56.100 -0.221 0.000 0.976 192 R CB 0.262 30.426 30.300 -0.227 0.000 0.866 192 R HN 0.556 nan 8.270 nan 0.000 0.449 193 K N -1.246 119.156 120.400 0.003 0.000 2.387 193 K HA 0.109 4.429 4.320 -0.000 0.000 0.198 193 K C 0.616 177.329 176.600 0.189 0.000 1.022 193 K CA 0.597 56.977 56.287 0.156 0.000 1.128 193 K CB 1.074 33.692 32.500 0.198 0.000 0.853 193 K HN 0.426 nan 8.250 nan 0.000 0.523 194 G N 2.446 111.374 108.800 0.213 0.000 2.148 194 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 194 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 194 G C -0.258 174.686 174.900 0.074 0.000 0.981 194 G CA 0.269 45.440 45.100 0.119 0.000 0.670 194 G HN 0.426 nan 8.290 nan 0.000 0.528 195 D N 0.487 120.915 120.400 0.047 0.000 2.365 195 D HA 0.272 4.912 4.640 -0.000 0.000 0.237 195 D C 1.472 177.684 176.300 -0.145 0.000 1.190 195 D CA -0.300 53.622 54.000 -0.131 0.000 0.867 195 D CB 0.399 41.016 40.800 -0.304 0.000 1.050 195 D HN 0.326 nan 8.370 nan 0.000 0.491 196 K N 2.506 122.866 120.400 -0.067 0.000 2.442 196 K HA -0.084 4.236 4.320 -0.000 0.000 0.198 196 K C 1.637 178.201 176.600 -0.061 0.000 1.044 196 K CA 0.703 56.966 56.287 -0.041 0.000 0.948 196 K CB 0.559 33.046 32.500 -0.022 0.000 0.762 196 K HN 0.316 nan 8.250 nan 0.000 0.472 197 R N -0.151 120.290 120.500 -0.098 0.000 2.123 197 R HA 0.130 4.470 4.340 -0.000 0.000 0.209 197 R C 1.948 178.180 176.300 -0.114 0.000 1.078 197 R CA 0.297 56.345 56.100 -0.086 0.000 1.028 197 R CB 0.196 30.455 30.300 -0.069 0.000 0.939 197 R HN -0.005 nan 8.270 nan 0.000 0.463 198 R N 0.463 120.830 120.500 -0.220 0.000 2.285 198 R HA 0.026 4.366 4.340 -0.000 0.000 0.213 198 R C 1.888 178.109 176.300 -0.131 0.000 1.068 198 R CA 0.862 56.808 56.100 -0.256 0.000 1.004 198 R CB -0.068 29.930 30.300 -0.502 0.000 0.873 198 R HN 0.162 nan 8.270 nan 0.000 0.467 199 A N 1.282 124.041 122.820 -0.101 0.000 2.067 199 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 199 A C 0.808 178.413 177.584 0.035 0.000 1.158 199 A CA 0.762 52.837 52.037 0.063 0.000 0.661 199 A CB -0.008 19.025 19.000 0.055 0.000 0.801 199 A HN 0.032 nan 8.150 nan 0.000 0.452 200 R N -0.350 120.146 120.500 -0.007 0.000 2.531 200 R HA 0.480 4.820 4.340 -0.000 0.000 0.273 200 R C 0.287 176.567 176.300 -0.032 0.000 1.070 200 R CA 0.138 56.227 56.100 -0.018 0.000 1.112 200 R CB -0.128 30.155 30.300 -0.028 0.000 1.049 200 R HN 0.222 nan 8.270 nan 0.000 0.508 201 A N 1.784 124.578 122.820 -0.044 0.000 2.558 201 A HA 0.119 4.439 4.320 -0.000 0.000 0.262 201 A C 1.443 178.951 177.584 -0.127 0.000 1.049 201 A CA 0.807 52.798 52.037 -0.077 0.000 0.804 201 A CB -0.263 18.695 19.000 -0.070 0.000 0.957 201 A HN 0.847 nan 8.150 nan 0.000 0.520 202 A N 3.279 125.984 122.820 -0.192 0.000 1.933 202 A HA 0.146 4.466 4.320 -0.000 0.000 0.218 202 A C 2.114 179.410 177.584 -0.480 0.000 1.175 202 A CA 1.941 53.796 52.037 -0.303 0.000 0.628 202 A CB -0.433 18.342 19.000 -0.374 0.000 0.814 202 A HN 1.786 nan 8.150 nan 0.000 0.444 203 A N -1.067 121.429 122.820 -0.539 0.000 2.307 203 A HA 0.247 4.567 4.320 -0.000 0.000 0.218 203 A C 1.039 178.518 177.584 -0.174 0.000 1.228 203 A CA 0.449 52.212 52.037 -0.456 0.000 0.857 203 A CB 0.029 18.780 19.000 -0.414 0.000 0.897 203 A HN 0.346 nan 8.150 nan 0.000 0.495 204 E N -0.126 119.993 120.200 -0.134 0.000 2.660 204 E HA 0.169 4.519 4.350 -0.000 0.000 0.216 204 E C -1.011 175.562 176.600 -0.046 0.000 0.986 204 E CA -0.013 56.346 56.400 -0.069 0.000 1.037 204 E CB 0.071 29.735 29.700 -0.059 0.000 1.041 204 E HN 0.675 nan 8.360 nan 0.000 0.480 205 N N 0.048 118.720 118.700 -0.047 0.000 2.396 205 N HA 0.399 5.139 4.740 -0.000 0.000 0.275 205 N C -0.955 174.549 175.510 -0.009 0.000 1.218 205 N CA -0.581 52.453 53.050 -0.027 0.000 0.812 205 N CB 2.147 40.614 38.487 -0.032 0.000 1.592 205 N HN -0.138 nan 8.380 nan 0.000 0.480 206 I N 1.913 122.481 120.570 -0.003 0.000 2.352 206 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 206 I C -0.415 175.700 176.117 -0.003 0.000 1.036 206 I CA -0.008 61.295 61.300 0.004 0.000 1.336 206 I CB 0.301 38.303 38.000 0.003 0.000 1.407 206 I HN 0.320 nan 8.210 nan 0.000 0.497 207 I N 8.763 129.333 120.570 0.001 0.000 2.437 207 I HA 0.312 4.482 4.170 -0.000 0.000 0.279 207 I C -2.421 173.692 176.117 -0.007 0.000 1.028 207 I CA -2.026 59.270 61.300 -0.008 0.000 1.142 207 I CB 1.538 39.531 38.000 -0.012 0.000 1.266 207 I HN 0.209 nan 8.210 nan 0.000 0.461 208 P HA 0.177 nan 4.420 nan 0.000 0.271 208 P C -0.806 176.483 177.300 -0.018 0.000 1.216 208 P CA -0.043 63.050 63.100 -0.011 0.000 0.776 208 P CB 0.655 32.347 31.700 -0.013 0.000 0.881 209 N N -0.419 118.273 118.700 -0.013 0.000 2.859 209 N HA 0.209 4.948 4.740 -0.000 0.000 0.250 209 N C -1.012 174.491 175.510 -0.011 0.000 1.341 209 N CA -0.446 52.593 53.050 -0.019 0.000 0.881 209 N CB 1.633 40.106 38.487 -0.023 0.000 1.516 209 N HN 0.397 nan 8.380 nan 0.000 0.503 210 S N -0.085 115.606 115.700 -0.015 0.000 2.614 210 S HA 0.514 4.983 4.470 -0.000 0.000 0.265 210 S C -0.061 174.536 174.600 -0.004 0.000 1.303 210 S CA -0.097 58.097 58.200 -0.010 0.000 1.000 210 S CB 1.726 64.918 63.200 -0.012 0.000 0.935 210 S HN 0.520 nan 8.310 nan 0.000 0.551 211 T N -0.213 114.341 114.554 -0.001 0.000 3.097 211 T HA 0.545 4.895 4.350 -0.000 0.000 0.332 211 T C 0.687 175.386 174.700 -0.001 0.000 1.269 211 T CA -0.120 61.981 62.100 0.002 0.000 1.076 211 T CB 0.896 69.771 68.868 0.012 0.000 1.209 211 T HN 0.925 nan 8.240 nan 0.000 0.474 212 G N 1.642 110.441 108.800 -0.002 0.000 2.985 212 G HA2 0.351 4.311 3.960 -0.000 0.000 0.209 212 G HA3 0.351 4.311 3.960 -0.000 0.000 0.209 212 G C 1.570 176.468 174.900 -0.003 0.000 1.165 212 G CA 0.722 45.821 45.100 -0.002 0.000 0.776 212 G HN 1.014 nan 8.290 nan 0.000 0.541 213 A N 1.353 124.169 122.820 -0.006 0.000 1.892 213 A HA 0.126 4.446 4.320 -0.000 0.000 0.218 213 A C 2.749 180.323 177.584 -0.016 0.000 1.188 213 A CA 2.409 54.438 52.037 -0.013 0.000 0.631 213 A CB -0.696 18.289 19.000 -0.024 0.000 0.822 213 A HN 0.685 nan 8.150 nan 0.000 0.447 214 A N -0.875 121.937 122.820 -0.014 0.000 1.898 214 A HA -0.042 4.277 4.320 -0.000 0.000 0.214 214 A C 2.141 179.719 177.584 -0.011 0.000 1.183 214 A CA 1.687 53.715 52.037 -0.015 0.000 0.622 214 A CB -0.394 18.598 19.000 -0.013 0.000 0.824 214 A HN 0.512 nan 8.150 nan 0.000 0.444 215 K N -0.216 120.180 120.400 -0.007 0.000 2.097 215 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 215 K C 1.382 177.980 176.600 -0.004 0.000 1.049 215 K CA 1.197 57.481 56.287 -0.005 0.000 0.933 215 K CB -0.193 32.305 32.500 -0.004 0.000 0.717 215 K HN 0.363 nan 8.250 nan 0.000 0.442 216 A N 0.713 123.531 122.820 -0.003 0.000 2.507 216 A HA 0.130 4.450 4.320 -0.000 0.000 0.270 216 A C 1.269 178.852 177.584 -0.002 0.000 1.318 216 A CA -0.256 51.781 52.037 0.000 0.000 0.924 216 A CB -0.179 18.824 19.000 0.005 0.000 1.061 216 A HN 0.320 nan 8.150 nan 0.000 0.516 217 I N 0.288 120.854 120.570 -0.008 0.000 2.567 217 I HA -0.141 4.029 4.170 -0.000 0.000 0.257 217 I C 2.202 178.311 176.117 -0.012 0.000 1.184 217 I CA 1.404 62.696 61.300 -0.013 0.000 1.451 217 I CB -0.296 37.692 38.000 -0.020 0.000 1.089 217 I HN 0.305 nan 8.210 nan 0.000 0.441 218 G N 0.013 108.808 108.800 -0.008 0.000 2.462 218 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 218 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 218 G C 1.713 176.609 174.900 -0.006 0.000 1.121 218 G CA 0.619 45.714 45.100 -0.008 0.000 0.758 218 G HN 0.415 nan 8.290 nan 0.000 0.559 219 K N -0.228 120.171 120.400 -0.001 0.000 2.283 219 K HA 0.072 4.392 4.320 -0.000 0.000 0.202 219 K C 2.082 178.683 176.600 0.001 0.000 1.048 219 K CA 0.693 56.982 56.287 0.004 0.000 0.948 219 K CB 0.170 32.678 32.500 0.014 0.000 0.742 219 K HN 0.318 nan 8.250 nan 0.000 0.458 220 V N 0.550 120.460 119.914 -0.007 0.000 2.908 220 V HA 0.101 4.221 4.120 -0.000 0.000 0.240 220 V C 0.833 176.908 176.094 -0.031 0.000 1.117 220 V CA 0.488 62.778 62.300 -0.016 0.000 1.133 220 V CB 0.317 32.131 31.823 -0.015 0.000 0.857 220 V HN 0.122 nan 8.190 nan 0.000 0.478 221 I N 1.247 121.799 120.570 -0.030 0.000 2.595 221 I HA 0.272 4.441 4.170 -0.000 0.000 0.275 221 I C -2.023 174.079 176.117 -0.025 0.000 1.092 221 I CA -1.553 59.726 61.300 -0.035 0.000 1.145 221 I CB 1.860 39.836 38.000 -0.040 0.000 1.276 221 I HN 0.083 nan 8.210 nan 0.000 0.497 222 P HA -0.226 nan 4.420 nan 0.000 0.216 222 P C 1.410 178.700 177.300 -0.015 0.000 1.150 222 P CA 1.262 64.352 63.100 -0.017 0.000 0.843 222 P CB 0.099 31.789 31.700 -0.017 0.000 0.787 223 E N 0.738 120.927 120.200 -0.019 0.000 2.401 223 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 223 E C 1.412 178.005 176.600 -0.012 0.000 1.023 223 E CA 1.008 57.399 56.400 -0.015 0.000 0.859 223 E CB -0.871 28.818 29.700 -0.018 0.000 0.780 223 E HN 0.433 nan 8.360 nan 0.000 0.523 224 I N -1.321 119.242 120.570 -0.013 0.000 3.936 224 I HA 0.317 4.487 4.170 -0.000 0.000 0.330 224 I C -0.173 175.939 176.117 -0.009 0.000 1.509 224 I CA -0.864 60.431 61.300 -0.009 0.000 1.126 224 I CB 0.135 38.129 38.000 -0.010 0.000 1.115 224 I HN -0.326 nan 8.210 nan 0.000 0.424 225 D N 2.507 122.902 120.400 -0.009 0.000 2.531 225 D HA 0.229 4.869 4.640 -0.000 0.000 0.239 225 D C 1.577 177.875 176.300 -0.005 0.000 1.144 225 D CA 2.177 56.173 54.000 -0.006 0.000 0.869 225 D CB 0.660 41.457 40.800 -0.005 0.000 1.160 225 D HN 0.612 nan 8.370 nan 0.000 0.484 226 G N 3.666 112.464 108.800 -0.004 0.000 2.184 226 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.264 226 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.264 226 G C 1.059 175.957 174.900 -0.004 0.000 0.975 226 G CA 0.653 45.751 45.100 -0.003 0.000 0.642 226 G HN 0.594 nan 8.290 nan 0.000 0.536 227 K N -0.667 119.730 120.400 -0.004 0.000 2.393 227 K HA 0.465 4.785 4.320 -0.000 0.000 0.193 227 K C 0.693 177.290 176.600 -0.005 0.000 1.026 227 K CA 0.253 56.538 56.287 -0.004 0.000 1.064 227 K CB 0.386 32.885 32.500 -0.002 0.000 0.833 227 K HN 0.398 nan 8.250 nan 0.000 0.521 228 L N 0.258 121.477 121.223 -0.007 0.000 2.388 228 L HA 0.441 4.781 4.340 -0.000 0.000 0.264 228 L C -0.999 175.867 176.870 -0.008 0.000 0.998 228 L CA -0.953 53.882 54.840 -0.008 0.000 0.817 228 L CB 1.992 44.044 42.059 -0.011 0.000 1.338 228 L HN -0.121 nan 8.230 nan 0.000 0.414 229 D N -0.109 120.286 120.400 -0.008 0.000 2.643 229 D HA 0.833 5.473 4.640 -0.000 0.000 0.283 229 D C -0.824 175.471 176.300 -0.008 0.000 1.242 229 D CA 0.307 54.302 54.000 -0.007 0.000 0.863 229 D CB 2.710 43.507 40.800 -0.006 0.000 1.382 229 D HN 0.782 nan 8.370 nan 0.000 0.444 230 G N -1.468 107.328 108.800 -0.007 0.000 2.356 230 G HA2 0.554 4.514 3.960 -0.000 0.000 0.300 230 G HA3 0.554 4.514 3.960 -0.000 0.000 0.300 230 G C -0.804 174.094 174.900 -0.004 0.000 1.331 230 G CA 0.004 45.100 45.100 -0.006 0.000 0.905 230 G HN 0.736 nan 8.290 nan 0.000 0.587 231 G N -1.472 107.327 108.800 -0.002 0.000 3.086 231 G HA2 1.039 4.999 3.960 -0.000 0.000 0.282 231 G HA3 1.039 4.999 3.960 -0.000 0.000 0.282 231 G C -0.666 174.239 174.900 0.008 0.000 1.343 231 G CA 0.379 45.480 45.100 0.001 0.000 0.895 231 G HN 2.021 nan 8.290 nan 0.000 0.557 232 A N -0.720 122.106 122.820 0.009 0.000 2.401 232 A HA 0.782 5.102 4.320 -0.000 0.000 0.310 232 A C -1.068 176.522 177.584 0.011 0.000 1.075 232 A CA -0.568 51.480 52.037 0.019 0.000 0.746 232 A CB 1.957 20.974 19.000 0.028 0.000 1.277 232 A HN 0.347 nan 8.150 nan 0.000 0.425 233 Q N 1.471 121.279 119.800 0.013 0.000 2.339 233 Q HA 0.326 4.666 4.340 -0.000 0.000 0.268 233 Q C -0.980 175.034 176.000 0.022 0.000 1.027 233 Q CA -0.140 55.670 55.803 0.011 0.000 0.759 233 Q CB 1.795 30.536 28.738 0.005 0.000 1.244 233 Q HN 0.710 nan 8.270 nan 0.000 0.464 234 R N 0.942 121.459 120.500 0.028 0.000 2.221 234 R HA 0.481 4.821 4.340 -0.000 0.000 0.327 234 R C 0.385 176.724 176.300 0.065 0.000 1.033 234 R CA -0.427 55.705 56.100 0.053 0.000 0.887 234 R CB 0.829 31.168 30.300 0.064 0.000 1.057 234 R HN 0.396 nan 8.270 nan 0.000 0.455 235 V N 0.368 120.335 119.914 0.088 0.000 3.046 235 V HA 0.556 4.675 4.120 -0.000 0.000 0.316 235 V C -2.525 173.677 176.094 0.180 0.000 1.104 235 V CA -3.012 59.344 62.300 0.093 0.000 1.006 235 V CB 2.168 34.028 31.823 0.062 0.000 1.058 235 V HN 0.534 nan 8.190 nan 0.000 0.440 236 P HA 0.226 nan 4.420 nan 0.000 0.231 236 P C -0.295 177.155 177.300 0.250 0.000 1.756 236 P CA 0.254 63.502 63.100 0.245 0.000 0.990 236 P CB -0.383 31.371 31.700 0.091 0.000 1.973 237 V N -2.624 117.412 119.914 0.203 0.000 2.815 237 V HA 0.809 4.928 4.120 -0.000 0.000 0.314 237 V C 1.044 177.039 176.094 -0.165 0.000 1.064 237 V CA -0.704 61.632 62.300 0.060 0.000 0.952 237 V CB 1.678 33.511 31.823 0.016 0.000 1.020 237 V HN 0.040 nan 8.190 nan 0.000 0.439 238 A N 2.275 124.949 122.820 -0.244 0.000 1.975 238 A HA 0.398 4.718 4.320 -0.000 0.000 0.215 238 A C 1.232 178.570 177.584 -0.409 0.000 1.170 238 A CA 1.417 53.123 52.037 -0.551 0.000 0.656 238 A CB -0.100 18.745 19.000 -0.257 0.000 0.821 238 A HN 1.118 nan 8.150 nan 0.000 0.449 239 T N -2.299 112.123 114.554 -0.220 0.000 2.868 239 T HA 0.551 4.901 4.350 -0.000 0.000 0.306 239 T C -0.698 173.935 174.700 -0.111 0.000 1.224 239 T CA 0.566 62.571 62.100 -0.159 0.000 1.012 239 T CB 1.441 70.244 68.868 -0.109 0.000 1.221 239 T HN 1.896 nan 8.240 nan 0.000 0.499 240 G N 1.820 110.554 108.800 -0.111 0.000 3.069 240 G HA2 0.314 4.274 3.960 -0.000 0.000 0.686 240 G HA3 0.314 4.274 3.960 -0.000 0.000 0.686 240 G C -0.731 174.102 174.900 -0.111 0.000 1.161 240 G CA -0.171 44.879 45.100 -0.084 0.000 0.804 240 G HN 0.957 nan 8.290 nan 0.000 0.608 241 S N -0.178 115.405 115.700 -0.194 0.000 2.638 241 S HA 0.864 5.333 4.470 -0.000 0.000 0.274 241 S C -1.147 173.342 174.600 -0.185 0.000 1.157 241 S CA -0.711 57.288 58.200 -0.336 0.000 0.826 241 S CB 2.130 64.819 63.200 -0.851 0.000 1.139 241 S HN 1.810 nan 8.310 nan 0.000 0.474 242 L N 1.361 122.497 121.223 -0.145 0.000 2.470 242 L HA 0.634 4.974 4.340 -0.000 0.000 0.268 242 L C -1.091 175.775 176.870 -0.007 0.000 0.964 242 L CA 0.170 54.897 54.840 -0.188 0.000 0.839 242 L CB 2.046 43.722 42.059 -0.638 0.000 1.276 242 L HN 0.674 nan 8.230 nan 0.000 0.403 243 T N 3.844 118.445 114.554 0.078 0.000 2.744 243 T HA 0.424 4.773 4.350 -0.000 0.000 0.291 243 T C -0.599 174.053 174.700 -0.078 0.000 0.957 243 T CA -0.356 61.769 62.100 0.042 0.000 1.002 243 T CB 0.672 69.570 68.868 0.050 0.000 0.919 243 T HN 0.522 nan 8.240 nan 0.000 0.468 244 E N 2.538 122.692 120.200 -0.076 0.000 2.151 244 E HA 0.453 4.802 4.350 -0.000 0.000 0.275 244 E C -1.098 175.473 176.600 -0.049 0.000 0.936 244 E CA -0.791 55.556 56.400 -0.090 0.000 0.777 244 E CB 2.049 31.692 29.700 -0.095 0.000 1.108 244 E HN 0.265 nan 8.360 nan 0.000 0.401 245 L N 2.476 123.676 121.223 -0.038 0.000 2.381 245 L HA 0.355 4.695 4.340 -0.000 0.000 0.274 245 L C -0.926 175.932 176.870 -0.020 0.000 0.988 245 L CA -0.171 54.657 54.840 -0.019 0.000 0.824 245 L CB 2.140 44.199 42.059 0.000 0.000 1.263 245 L HN 0.353 nan 8.230 nan 0.000 0.410 246 T N 4.710 119.251 114.554 -0.022 0.000 2.791 246 T HA 0.663 5.013 4.350 -0.000 0.000 0.288 246 T C -0.583 174.104 174.700 -0.020 0.000 0.999 246 T CA -0.458 61.628 62.100 -0.023 0.000 0.952 246 T CB 1.146 70.000 68.868 -0.023 0.000 0.938 246 T HN 0.495 nan 8.240 nan 0.000 0.444 247 V N 0.948 120.847 119.914 -0.025 0.000 3.040 247 V HA 0.912 5.032 4.120 -0.000 0.000 0.312 247 V C -0.687 175.393 176.094 -0.024 0.000 1.115 247 V CA -0.994 61.293 62.300 -0.022 0.000 0.998 247 V CB 1.941 33.750 31.823 -0.024 0.000 1.042 247 V HN 0.544 nan 8.190 nan 0.000 0.433 248 V N 3.702 123.608 119.914 -0.013 0.000 2.483 248 V HA 0.620 4.740 4.120 -0.000 0.000 0.295 248 V C -0.128 175.968 176.094 0.004 0.000 1.035 248 V CA -0.406 61.890 62.300 -0.007 0.000 0.896 248 V CB 1.263 33.085 31.823 -0.001 0.000 0.986 248 V HN 0.822 nan 8.190 nan 0.000 0.447 249 L N 2.510 123.740 121.223 0.012 0.000 2.333 249 L HA 0.578 4.918 4.340 -0.000 0.000 0.263 249 L C 1.072 177.978 176.870 0.060 0.000 1.014 249 L CA -0.668 54.200 54.840 0.046 0.000 0.820 249 L CB 2.201 44.295 42.059 0.058 0.000 1.352 249 L HN 0.515 nan 8.230 nan 0.000 0.421 250 E N 0.666 120.911 120.200 0.076 0.000 2.046 250 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 250 E C 0.479 177.124 176.600 0.075 0.000 0.982 250 E CA 0.695 57.132 56.400 0.060 0.000 0.800 250 E CB 0.120 29.848 29.700 0.046 0.000 0.756 250 E HN 0.393 nan 8.360 nan 0.000 0.449 251 K N 1.769 122.241 120.400 0.121 0.000 2.489 251 K HA -0.066 4.254 4.320 -0.000 0.000 0.278 251 K C 0.201 176.873 176.600 0.120 0.000 1.000 251 K CA 0.271 56.636 56.287 0.130 0.000 1.012 251 K CB 0.493 33.117 32.500 0.207 0.000 0.903 251 K HN -0.135 nan 8.250 nan 0.000 0.485 252 Q N 1.936 121.786 119.800 0.083 0.000 2.195 252 Q HA 0.088 4.428 4.340 -0.000 0.000 0.250 252 Q C -0.504 175.536 176.000 0.066 0.000 0.988 252 Q CA -0.300 55.540 55.803 0.062 0.000 0.911 252 Q CB 1.246 30.008 28.738 0.040 0.000 1.258 252 Q HN 0.890 nan 8.270 nan 0.000 0.475 253 D N -0.579 119.850 120.400 0.049 0.000 2.708 253 D HA -0.155 4.485 4.640 -0.000 0.000 0.236 253 D C -1.170 175.168 176.300 0.063 0.000 1.146 253 D CA 0.286 54.313 54.000 0.046 0.000 0.662 253 D CB -0.791 40.033 40.800 0.040 0.000 1.059 253 D HN 0.188 nan 8.370 nan 0.000 0.428 254 V N 0.783 120.736 119.914 0.065 0.000 2.614 254 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 254 V C 1.302 177.423 176.094 0.045 0.000 1.049 254 V CA 0.444 62.792 62.300 0.081 0.000 1.038 254 V CB 1.397 33.231 31.823 0.019 0.000 0.980 254 V HN 0.484 nan 8.190 nan 0.000 0.481 255 T N 0.892 115.485 114.554 0.066 0.000 2.918 255 T HA 0.457 4.807 4.350 -0.000 0.000 0.286 255 T C 0.972 175.697 174.700 0.041 0.000 1.026 255 T CA -0.632 61.496 62.100 0.048 0.000 1.031 255 T CB 1.674 70.577 68.868 0.058 0.000 1.046 255 T HN 0.142 nan 8.240 nan 0.000 0.479 256 V N 1.694 121.630 119.914 0.036 0.000 2.370 256 V HA -0.206 3.914 4.120 -0.000 0.000 0.252 256 V C 2.611 178.758 176.094 0.089 0.000 1.068 256 V CA 2.297 64.629 62.300 0.053 0.000 1.061 256 V CB -1.056 30.796 31.823 0.048 0.000 0.656 256 V HN 0.919 nan 8.190 nan 0.000 0.455 257 E N -0.338 119.913 120.200 0.085 0.000 2.106 257 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 257 E C 2.293 178.963 176.600 0.117 0.000 0.984 257 E CA 1.125 57.584 56.400 0.098 0.000 0.806 257 E CB -0.282 29.463 29.700 0.075 0.000 0.750 257 E HN 0.672 nan 8.360 nan 0.000 0.458 258 Q N -0.064 119.818 119.800 0.137 0.000 2.050 258 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 258 Q C 2.258 178.441 176.000 0.305 0.000 0.980 258 Q CA 1.467 57.402 55.803 0.220 0.000 0.840 258 Q CB -0.074 28.846 28.738 0.303 0.000 0.898 258 Q HN 0.159 nan 8.270 nan 0.000 0.424 259 V N 1.733 121.751 119.914 0.174 0.000 2.261 259 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 259 V C 1.781 177.930 176.094 0.092 0.000 1.047 259 V CA 1.883 64.218 62.300 0.058 0.000 1.015 259 V CB -0.630 31.139 31.823 -0.090 0.000 0.642 259 V HN 0.394 nan 8.190 nan 0.000 0.446 260 N N -0.082 118.716 118.700 0.164 0.000 2.120 260 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 260 N C 1.913 177.514 175.510 0.151 0.000 1.024 260 N CA 1.584 54.794 53.050 0.266 0.000 0.852 260 N CB -0.315 38.384 38.487 0.354 0.000 1.003 260 N HN 0.623 nan 8.380 nan 0.000 0.424 261 E N 0.606 120.857 120.200 0.086 0.000 2.051 261 E HA -0.101 4.248 4.350 -0.000 0.000 0.192 261 E C 1.821 178.398 176.600 -0.039 0.000 0.991 261 E CA 1.010 57.405 56.400 -0.009 0.000 0.799 261 E CB -0.032 29.677 29.700 0.016 0.000 0.748 261 E HN 0.316 nan 8.360 nan 0.000 0.449 262 A N 0.990 123.833 122.820 0.037 0.000 1.917 262 A HA -0.226 4.093 4.320 -0.000 0.000 0.219 262 A C 2.148 179.725 177.584 -0.013 0.000 1.182 262 A CA 1.763 53.824 52.037 0.041 0.000 0.633 262 A CB -0.413 18.706 19.000 0.199 0.000 0.819 262 A HN 0.267 nan 8.150 nan 0.000 0.448 263 M N -0.734 118.807 119.600 -0.099 0.000 2.156 263 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 263 M C 2.124 178.304 176.300 -0.199 0.000 1.067 263 M CA 1.801 56.985 55.300 -0.193 0.000 1.131 263 M CB -1.157 30.960 32.600 -0.804 0.000 1.368 263 M HN 0.539 nan 8.290 nan 0.000 0.416 264 K N 0.792 121.001 120.400 -0.319 0.000 2.044 264 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 264 K C 1.576 177.997 176.600 -0.297 0.000 1.049 264 K CA 1.866 57.796 56.287 -0.596 0.000 0.927 264 K CB -0.156 31.777 32.500 -0.945 0.000 0.713 264 K HN 0.448 nan 8.250 nan 0.000 0.443 265 N N -0.293 118.299 118.700 -0.180 0.000 2.289 265 N HA -0.139 4.600 4.740 -0.000 0.000 0.184 265 N C 1.331 176.817 175.510 -0.039 0.000 1.016 265 N CA 0.683 53.674 53.050 -0.098 0.000 0.872 265 N CB -0.033 38.412 38.487 -0.069 0.000 0.973 265 N HN 0.230 nan 8.380 nan 0.000 0.433 266 A N 0.873 123.696 122.820 0.005 0.000 2.251 266 A HA 0.075 4.395 4.320 -0.000 0.000 0.209 266 A C 0.895 178.585 177.584 0.176 0.000 1.187 266 A CA -0.248 51.860 52.037 0.117 0.000 0.823 266 A CB -0.106 19.032 19.000 0.229 0.000 0.846 266 A HN 0.278 nan 8.150 nan 0.000 0.486 267 S N 1.250 116.963 115.700 0.021 0.000 2.576 267 S HA 0.460 4.930 4.470 -0.000 0.000 0.276 267 S C -0.090 174.558 174.600 0.080 0.000 1.339 267 S CA 0.024 58.214 58.200 -0.018 0.000 1.039 267 S CB 0.619 63.716 63.200 -0.171 0.000 0.902 267 S HN 0.727 nan 8.310 nan 0.000 0.516 268 N N -0.305 118.486 118.700 0.152 0.000 3.449 268 N HA 0.186 4.926 4.740 -0.000 0.000 0.312 268 N C 0.396 176.075 175.510 0.281 0.000 1.582 268 N CA -0.426 52.736 53.050 0.186 0.000 0.850 268 N CB 0.022 38.617 38.487 0.180 0.000 1.822 268 N HN 0.570 nan 8.380 nan 0.000 0.577 269 E N -0.235 120.125 120.200 0.266 0.000 2.268 269 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 269 E C 0.326 177.141 176.600 0.358 0.000 0.995 269 E CA 1.432 58.000 56.400 0.279 0.000 0.836 269 E CB -0.280 29.507 29.700 0.146 0.000 0.763 269 E HN 0.450 nan 8.360 nan 0.000 0.491 270 S N -0.388 115.533 115.700 0.367 0.000 2.456 270 S HA 0.113 4.583 4.470 -0.000 0.000 0.224 270 S C -0.034 174.849 174.600 0.472 0.000 1.035 270 S CA -0.213 58.214 58.200 0.378 0.000 0.940 270 S CB 0.031 63.425 63.200 0.323 0.000 0.799 270 S HN 0.289 nan 8.310 nan 0.000 0.508 271 F N 2.831 122.903 119.950 0.203 0.000 2.366 271 F HA 0.658 5.185 4.527 -0.000 0.000 0.366 271 F C 0.431 176.188 175.800 -0.072 0.000 1.096 271 F CA -1.843 56.212 58.000 0.093 0.000 1.060 271 F CB 0.125 39.170 39.000 0.076 0.000 1.282 271 F HN 0.021 nan 8.300 nan 0.000 0.450 272 G N 3.864 112.372 108.800 -0.486 0.000 2.562 272 G HA2 0.297 4.257 3.960 -0.000 0.000 0.275 272 G HA3 0.297 4.257 3.960 -0.000 0.000 0.275 272 G C -2.182 172.383 174.900 -0.558 0.000 1.196 272 G CA -0.340 44.122 45.100 -1.064 0.000 0.908 272 G HN 0.617 nan 8.290 nan 0.000 0.524 273 Y N -0.565 119.450 120.300 -0.474 0.000 2.421 273 Y HA 0.577 5.127 4.550 0.000 0.000 0.339 273 Y C -0.312 175.531 175.900 -0.096 0.000 0.996 273 Y CA -0.729 57.238 58.100 -0.220 0.000 1.046 273 Y CB 2.432 40.770 38.460 -0.202 0.000 1.226 273 Y HN 0.743 nan 8.280 nan 0.000 0.445 274 T N 3.907 118.216 114.554 -0.408 0.000 2.906 274 T HA 0.375 4.725 4.350 -0.000 0.000 0.295 274 T C -0.409 174.056 174.700 -0.391 0.000 1.061 274 T CA -0.453 61.491 62.100 -0.259 0.000 1.000 274 T CB 1.619 70.424 68.868 -0.106 0.000 1.103 274 T HN 0.868 nan 8.240 nan 0.000 0.486 275 E N 1.523 121.628 120.200 -0.157 0.000 2.603 275 E HA 0.185 4.535 4.350 -0.000 0.000 0.211 275 E C -0.807 175.769 176.600 -0.039 0.000 0.995 275 E CA -0.345 56.001 56.400 -0.090 0.000 0.990 275 E CB 0.559 30.275 29.700 0.026 0.000 1.036 275 E HN 0.521 nan 8.360 nan 0.000 0.475 276 D N 1.440 121.814 120.400 -0.044 0.000 2.225 276 D HA 0.077 4.717 4.640 -0.000 0.000 0.249 276 D C -0.097 176.185 176.300 -0.030 0.000 1.052 276 D CA -0.087 53.894 54.000 -0.031 0.000 0.909 276 D CB 1.025 41.802 40.800 -0.038 0.000 1.186 276 D HN -0.036 nan 8.370 nan 0.000 0.431 277 E N 1.510 121.698 120.200 -0.021 0.000 2.148 277 E HA 0.138 4.488 4.350 -0.000 0.000 0.308 277 E C 0.250 176.829 176.600 -0.035 0.000 1.278 277 E CA -0.180 56.217 56.400 -0.004 0.000 1.368 277 E CB -0.249 29.453 29.700 0.003 0.000 1.229 277 E HN 0.418 nan 8.360 nan 0.000 0.494 278 I N -1.473 119.046 120.570 -0.085 0.000 3.021 278 I HA 0.388 4.558 4.170 -0.000 0.000 0.303 278 I C 0.432 176.370 176.117 -0.297 0.000 1.044 278 I CA -0.936 60.222 61.300 -0.237 0.000 1.266 278 I CB 0.735 38.491 38.000 -0.407 0.000 1.447 278 I HN -0.076 nan 8.210 nan 0.000 0.593 279 V N 0.245 119.902 119.914 -0.429 0.000 3.164 279 V HA 0.466 4.586 4.120 -0.000 0.000 0.313 279 V C 1.186 176.865 176.094 -0.691 0.000 1.188 279 V CA 0.042 62.101 62.300 -0.402 0.000 1.058 279 V CB 0.900 32.646 31.823 -0.128 0.000 1.110 279 V HN 1.005 nan 8.190 nan 0.000 0.453 280 S N 0.604 116.092 115.700 -0.354 0.000 2.370 280 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 280 S C 1.922 176.391 174.600 -0.219 0.000 1.033 280 S CA 1.922 59.983 58.200 -0.232 0.000 1.011 280 S CB -1.201 62.044 63.200 0.075 0.000 0.852 280 S HN 1.758 nan 8.310 nan 0.000 0.457 281 S N 1.961 117.562 115.700 -0.164 0.000 2.442 281 S HA -0.117 4.353 4.470 -0.000 0.000 0.236 281 S C 1.199 175.709 174.600 -0.151 0.000 1.007 281 S CA 1.098 59.223 58.200 -0.124 0.000 0.965 281 S CB -0.638 62.511 63.200 -0.085 0.000 0.773 281 S HN 0.540 nan 8.310 nan 0.000 0.504 282 D N 1.528 121.789 120.400 -0.232 0.000 2.347 282 D HA 0.018 4.658 4.640 -0.000 0.000 0.215 282 D C 1.846 178.031 176.300 -0.193 0.000 0.976 282 D CA 1.045 54.915 54.000 -0.217 0.000 0.884 282 D CB 0.258 40.895 40.800 -0.271 0.000 0.915 282 D HN 0.619 nan 8.370 nan 0.000 0.526 283 V N -2.199 117.593 119.914 -0.203 0.000 3.660 283 V HA 0.148 4.268 4.120 -0.000 0.000 0.276 283 V C 0.813 176.887 176.094 -0.034 0.000 1.317 283 V CA -0.316 61.927 62.300 -0.095 0.000 1.097 283 V CB -0.048 31.740 31.823 -0.058 0.000 0.863 283 V HN -0.235 nan 8.190 nan 0.000 0.438 284 V N 3.336 123.216 119.914 -0.057 0.000 2.539 284 V HA 0.420 4.539 4.120 -0.000 0.000 0.300 284 V C 1.759 177.842 176.094 -0.019 0.000 1.019 284 V CA 1.642 63.921 62.300 -0.035 0.000 1.160 284 V CB -0.457 31.339 31.823 -0.046 0.000 0.901 284 V HN 1.033 nan 8.190 nan 0.000 0.481 285 G N 4.048 112.847 108.800 -0.001 0.000 2.179 285 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 285 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 285 G C 0.175 175.073 174.900 -0.004 0.000 0.977 285 G CA 0.330 45.430 45.100 0.000 0.000 0.641 285 G HN 0.979 nan 8.290 nan 0.000 0.533 286 M N 0.120 119.728 119.600 0.013 0.000 2.226 286 M HA 0.624 5.104 4.480 -0.000 0.000 0.324 286 M C 1.381 177.676 176.300 -0.008 0.000 1.112 286 M CA 0.945 56.247 55.300 0.003 0.000 1.176 286 M CB 0.919 33.564 32.600 0.075 0.000 1.430 286 M HN 0.430 nan 8.290 nan 0.000 0.462 287 T N -1.903 112.578 114.554 -0.123 0.000 3.054 287 T HA 0.269 4.618 4.350 -0.000 0.000 0.255 287 T C 0.020 174.672 174.700 -0.080 0.000 1.035 287 T CA -0.348 61.684 62.100 -0.113 0.000 0.941 287 T CB -0.557 68.217 68.868 -0.157 0.000 1.026 287 T HN 0.661 nan 8.240 nan 0.000 0.533 288 Y N 1.548 121.908 120.300 0.100 0.000 2.610 288 Y HA 0.401 4.950 4.550 -0.001 0.000 0.332 288 Y C 2.009 178.012 175.900 0.171 0.000 1.201 288 Y CA -0.303 57.884 58.100 0.146 0.000 1.465 288 Y CB 0.598 39.162 38.460 0.173 0.000 1.283 288 Y HN 0.181 nan 8.280 nan 0.000 0.563 289 G N 1.229 110.233 108.800 0.340 0.000 2.443 289 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.219 289 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.219 289 G C 0.229 175.310 174.900 0.302 0.000 1.131 289 G CA 0.794 46.052 45.100 0.264 0.000 0.775 289 G HN 0.463 nan 8.290 nan 0.000 0.547 290 S N -1.193 114.740 115.700 0.389 0.000 2.566 290 S HA 0.499 4.969 4.470 -0.000 0.000 0.273 290 S C -1.896 172.967 174.600 0.438 0.000 1.157 290 S CA -0.686 57.763 58.200 0.416 0.000 0.938 290 S CB 1.458 64.888 63.200 0.383 0.000 1.087 290 S HN 0.228 nan 8.310 nan 0.000 0.474 291 L N 5.777 127.224 121.223 0.373 0.000 2.324 291 L HA 0.624 4.964 4.340 -0.000 0.000 0.274 291 L C -0.921 176.084 176.870 0.224 0.000 1.012 291 L CA -0.466 54.498 54.840 0.205 0.000 0.859 291 L CB 0.430 42.630 42.059 0.236 0.000 1.224 291 L HN 0.692 nan 8.230 nan 0.000 0.429 292 F N 4.194 124.118 119.950 -0.042 0.000 2.543 292 F HA 0.227 4.755 4.527 0.000 0.000 0.375 292 F C 0.403 176.117 175.800 -0.143 0.000 1.075 292 F CA 0.181 58.153 58.000 -0.046 0.000 1.225 292 F CB 0.454 39.377 39.000 -0.128 0.000 1.099 292 F HN 0.567 nan 8.300 nan 0.000 0.561 293 D N 5.489 125.442 120.400 -0.745 0.000 2.473 293 D HA 0.315 4.954 4.640 -0.000 0.000 0.226 293 D C 0.689 176.561 176.300 -0.715 0.000 1.089 293 D CA -0.009 53.696 54.000 -0.492 0.000 0.883 293 D CB 1.332 42.056 40.800 -0.127 0.000 1.029 293 D HN 0.668 nan 8.370 nan 0.000 0.517 294 A N 2.720 125.235 122.820 -0.508 0.000 2.019 294 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 294 A C 2.055 179.567 177.584 -0.120 0.000 1.164 294 A CA 2.005 53.933 52.037 -0.183 0.000 0.644 294 A CB -0.766 18.187 19.000 -0.078 0.000 0.805 294 A HN 0.628 nan 8.150 nan 0.000 0.449 295 T N -2.477 111.998 114.554 -0.130 0.000 2.977 295 T HA -0.150 4.199 4.350 -0.000 0.000 0.271 295 T C 1.466 176.122 174.700 -0.073 0.000 1.105 295 T CA 1.611 63.673 62.100 -0.063 0.000 1.116 295 T CB -0.334 68.516 68.868 -0.031 0.000 0.878 295 T HN 0.641 nan 8.240 nan 0.000 0.509 296 Q N 0.726 120.442 119.800 -0.141 0.000 2.282 296 Q HA 0.165 4.505 4.340 -0.000 0.000 0.206 296 Q C -0.057 175.866 176.000 -0.128 0.000 0.878 296 Q CA -0.117 55.600 55.803 -0.142 0.000 0.944 296 Q CB 0.508 29.121 28.738 -0.208 0.000 1.100 296 Q HN 0.420 nan 8.270 nan 0.000 0.509 297 T N 2.343 116.840 114.554 -0.095 0.000 2.888 297 T HA 0.184 4.533 4.350 -0.000 0.000 0.301 297 T C 0.052 174.747 174.700 -0.009 0.000 1.001 297 T CA 0.148 62.241 62.100 -0.012 0.000 1.147 297 T CB 0.457 69.384 68.868 0.100 0.000 0.931 297 T HN -0.004 nan 8.240 nan 0.000 0.541 298 R N 2.044 122.536 120.500 -0.014 0.000 2.686 298 R HA 0.629 4.968 4.340 -0.000 0.000 0.283 298 R C -1.445 174.844 176.300 -0.018 0.000 0.978 298 R CA -0.830 55.261 56.100 -0.016 0.000 0.897 298 R CB 2.045 32.330 30.300 -0.024 0.000 1.192 298 R HN 0.401 nan 8.270 nan 0.000 0.457 299 V N 3.435 123.340 119.914 -0.014 0.000 2.409 299 V HA 0.340 4.459 4.120 -0.000 0.000 0.290 299 V C -0.447 175.640 176.094 -0.012 0.000 1.017 299 V CA -0.755 61.534 62.300 -0.019 0.000 0.841 299 V CB 1.638 33.450 31.823 -0.018 0.000 1.003 299 V HN 0.647 nan 8.190 nan 0.000 0.426 300 M N 4.975 124.566 119.600 -0.015 0.000 2.063 300 M HA 0.500 4.980 4.480 -0.000 0.000 0.348 300 M C -0.199 176.097 176.300 -0.007 0.000 1.180 300 M CA 0.592 55.886 55.300 -0.010 0.000 1.059 300 M CB 0.958 33.551 32.600 -0.012 0.000 1.544 300 M HN 0.514 nan 8.290 nan 0.000 0.447 301 S N 3.993 119.691 115.700 -0.003 0.000 2.498 301 S HA 0.749 5.218 4.470 -0.000 0.000 0.317 301 S C -1.126 173.475 174.600 0.001 0.000 1.090 301 S CA -0.749 57.451 58.200 0.000 0.000 1.089 301 S CB 1.224 64.426 63.200 0.004 0.000 0.997 301 S HN 0.544 nan 8.310 nan 0.000 0.470 302 V N 3.500 123.414 119.914 0.001 0.000 2.380 302 V HA 0.704 4.824 4.120 -0.000 0.000 0.286 302 V C 0.886 176.981 176.094 0.003 0.000 1.015 302 V CA 0.137 62.438 62.300 0.002 0.000 0.834 302 V CB 0.406 32.229 31.823 0.000 0.000 1.009 302 V HN 1.180 nan 8.190 nan 0.000 0.428 303 G N 5.542 114.345 108.800 0.004 0.000 2.574 303 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.286 303 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.286 303 G C 0.393 175.297 174.900 0.007 0.000 1.212 303 G CA 0.698 45.801 45.100 0.005 0.000 0.979 303 G HN 0.999 nan 8.290 nan 0.000 0.557 304 D N 0.806 121.210 120.400 0.007 0.000 2.328 304 D HA 0.153 4.792 4.640 -0.000 0.000 0.226 304 D C 1.104 177.410 176.300 0.010 0.000 1.066 304 D CA 0.299 54.305 54.000 0.010 0.000 0.861 304 D CB -0.050 40.757 40.800 0.011 0.000 0.912 304 D HN 0.626 nan 8.370 nan 0.000 0.521 305 R N 0.731 121.235 120.500 0.007 0.000 2.294 305 R HA 0.442 4.782 4.340 -0.000 0.000 0.319 305 R C -0.207 176.095 176.300 0.003 0.000 0.984 305 R CA -0.425 55.678 56.100 0.005 0.000 0.861 305 R CB 1.306 31.608 30.300 0.003 0.000 1.104 305 R HN 0.188 nan 8.270 nan 0.000 0.451 306 Q N 2.277 122.078 119.800 0.001 0.000 2.377 306 Q HA 0.451 4.791 4.340 -0.000 0.000 0.271 306 Q C -1.125 174.868 176.000 -0.011 0.000 1.077 306 Q CA -1.196 54.604 55.803 -0.005 0.000 0.820 306 Q CB 2.410 31.146 28.738 -0.004 0.000 1.347 306 Q HN 0.111 nan 8.270 nan 0.000 0.444 307 L N 1.806 123.019 121.223 -0.017 0.000 2.341 307 L HA 0.527 4.866 4.340 -0.000 0.000 0.278 307 L C -0.912 175.938 176.870 -0.034 0.000 1.005 307 L CA -0.704 54.122 54.840 -0.023 0.000 0.818 307 L CB 2.087 44.135 42.059 -0.019 0.000 1.259 307 L HN 0.428 nan 8.230 nan 0.000 0.418 308 V N 4.130 124.016 119.914 -0.046 0.000 2.409 308 V HA 0.491 4.611 4.120 -0.000 0.000 0.291 308 V C -0.018 176.048 176.094 -0.047 0.000 1.020 308 V CA -0.907 61.355 62.300 -0.063 0.000 0.848 308 V CB 1.820 33.570 31.823 -0.121 0.000 0.990 308 V HN 0.639 nan 8.190 nan 0.000 0.430 309 K N 4.014 124.392 120.400 -0.036 0.000 2.221 309 K HA 0.841 5.160 4.320 -0.000 0.000 0.258 309 K C -0.993 175.597 176.600 -0.016 0.000 0.944 309 K CA -0.472 55.797 56.287 -0.030 0.000 0.823 309 K CB 2.106 34.582 32.500 -0.039 0.000 1.113 309 K HN 0.619 nan 8.250 nan 0.000 0.431 310 V N -0.957 118.954 119.914 -0.006 0.000 3.130 310 V HA 0.970 5.090 4.120 -0.000 0.000 0.310 310 V C -1.384 174.650 176.094 -0.100 0.000 1.158 310 V CA -1.003 61.303 62.300 0.009 0.000 1.029 310 V CB 1.636 33.617 31.823 0.262 0.000 1.057 310 V HN 0.865 nan 8.190 nan 0.000 0.436 311 A N 1.072 123.732 122.820 -0.268 0.000 2.459 311 A HA 1.012 5.332 4.320 -0.000 0.000 0.296 311 A C -0.465 176.865 177.584 -0.424 0.000 1.039 311 A CA -0.111 51.726 52.037 -0.334 0.000 0.698 311 A CB 1.492 20.247 19.000 -0.410 0.000 1.261 311 A HN 2.499 nan 8.150 nan 0.000 0.405 312 A N 1.455 124.131 122.820 -0.241 0.000 2.343 312 A HA 0.709 5.028 4.320 -0.000 0.000 0.308 312 A C -1.107 176.466 177.584 -0.019 0.000 1.092 312 A CA -0.465 51.535 52.037 -0.063 0.000 0.751 312 A CB 0.470 19.600 19.000 0.217 0.000 1.203 312 A HN 0.850 nan 8.150 nan 0.000 0.452 313 W N 1.171 122.552 121.300 0.135 0.000 2.237 313 W HA 0.546 5.207 4.660 0.001 0.000 0.335 313 W C -0.139 176.589 176.519 0.348 0.000 1.230 313 W CA 0.645 58.093 57.345 0.171 0.000 1.253 313 W CB 0.660 30.160 29.460 0.067 0.000 1.129 313 W HN 0.680 nan 8.180 nan 0.000 0.590 314 Y N -0.700 119.805 120.300 0.342 0.000 2.482 314 Y HA 0.290 4.840 4.550 0.001 0.000 0.334 314 Y C -1.103 174.923 175.900 0.210 0.000 1.091 314 Y CA -2.436 55.817 58.100 0.255 0.000 1.027 314 Y CB 0.516 39.098 38.460 0.204 0.000 1.306 314 Y HN 0.314 nan 8.280 nan 0.000 0.446 315 D N 2.750 123.279 120.400 0.214 0.000 2.344 315 D HA 0.066 4.706 4.640 -0.000 0.000 0.253 315 D C 0.700 177.089 176.300 0.148 0.000 1.255 315 D CA 0.264 54.316 54.000 0.088 0.000 0.894 315 D CB 0.332 41.185 40.800 0.088 0.000 1.067 315 D HN 0.834 nan 8.370 nan 0.000 0.492 316 N N 2.973 121.681 118.700 0.013 0.000 2.258 316 N HA -0.237 4.503 4.740 -0.000 0.000 0.187 316 N C 0.974 176.585 175.510 0.169 0.000 1.012 316 N CA 1.177 54.322 53.050 0.159 0.000 0.870 316 N CB 0.076 38.571 38.487 0.013 0.000 0.977 316 N HN 0.509 nan 8.380 nan 0.000 0.434 317 E N -0.082 120.180 120.200 0.104 0.000 2.022 317 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 317 E C 1.722 178.414 176.600 0.154 0.000 0.969 317 E CA 0.998 57.463 56.400 0.109 0.000 0.834 317 E CB -0.157 29.568 29.700 0.041 0.000 0.798 317 E HN 0.215 nan 8.360 nan 0.000 0.467 318 M N 0.930 120.595 119.600 0.108 0.000 2.254 318 M HA -0.045 4.435 4.480 -0.000 0.000 0.265 318 M C 2.067 178.433 176.300 0.111 0.000 1.066 318 M CA 1.301 56.655 55.300 0.090 0.000 1.123 318 M CB 0.028 32.658 32.600 0.050 0.000 1.388 318 M HN -0.070 nan 8.290 nan 0.000 0.425 319 S N -0.727 115.077 115.700 0.173 0.000 2.348 319 S HA -0.181 4.289 4.470 -0.000 0.000 0.221 319 S C 1.783 176.498 174.600 0.190 0.000 1.033 319 S CA 1.542 59.867 58.200 0.208 0.000 1.010 319 S CB -0.736 62.656 63.200 0.321 0.000 0.891 319 S HN 0.653 nan 8.310 nan 0.000 0.442 320 Y N 2.502 122.888 120.300 0.144 0.000 2.145 320 Y HA -0.194 4.355 4.550 -0.001 0.000 0.286 320 Y C 2.603 178.546 175.900 0.073 0.000 1.145 320 Y CA 1.881 60.048 58.100 0.112 0.000 1.148 320 Y CB -0.961 37.574 38.460 0.123 0.000 0.981 320 Y HN 0.180 nan 8.280 nan 0.000 0.507 321 T N 0.567 115.176 114.554 0.092 0.000 2.746 321 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 321 T C 2.098 176.739 174.700 -0.098 0.000 1.039 321 T CA 1.466 63.568 62.100 0.004 0.000 1.142 321 T CB -0.762 68.156 68.868 0.084 0.000 0.866 321 T HN 0.493 nan 8.240 nan 0.000 0.444 322 A N 1.303 124.084 122.820 -0.065 0.000 1.933 322 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 322 A C 2.395 179.878 177.584 -0.167 0.000 1.175 322 A CA 1.099 53.077 52.037 -0.098 0.000 0.628 322 A CB -0.463 18.502 19.000 -0.059 0.000 0.814 322 A HN 0.321 nan 8.150 nan 0.000 0.444 323 Q N -0.896 118.805 119.800 -0.165 0.000 2.050 323 Q HA -0.155 4.184 4.340 -0.000 0.000 0.202 323 Q C 2.130 177.971 176.000 -0.264 0.000 0.980 323 Q CA 1.418 57.111 55.803 -0.184 0.000 0.840 323 Q CB -0.622 28.036 28.738 -0.134 0.000 0.898 323 Q HN 0.584 nan 8.270 nan 0.000 0.424 324 L N 0.189 121.179 121.223 -0.388 0.000 2.042 324 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 324 L C 2.202 178.963 176.870 -0.180 0.000 1.076 324 L CA 1.265 55.920 54.840 -0.309 0.000 0.749 324 L CB -0.372 41.475 42.059 -0.354 0.000 0.893 324 L HN -0.043 nan 8.230 nan 0.000 0.432 325 V N -0.735 119.068 119.914 -0.186 0.000 2.591 325 V HA -0.179 3.940 4.120 -0.000 0.000 0.249 325 V C 2.602 178.557 176.094 -0.231 0.000 1.053 325 V CA 1.462 63.665 62.300 -0.162 0.000 1.068 325 V CB -0.589 31.154 31.823 -0.132 0.000 0.689 325 V HN 0.419 nan 8.190 nan 0.000 0.462 326 R N -0.094 120.179 120.500 -0.379 0.000 2.073 326 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 326 R C 2.407 178.406 176.300 -0.501 0.000 1.134 326 R CA 1.973 57.636 56.100 -0.728 0.000 0.952 326 R CB -0.745 28.707 30.300 -1.414 0.000 0.850 326 R HN 0.441 nan 8.270 nan 0.000 0.433 327 T N 1.743 116.179 114.554 -0.197 0.000 2.833 327 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 327 T C 1.677 176.425 174.700 0.079 0.000 1.054 327 T CA 0.915 63.081 62.100 0.111 0.000 1.135 327 T CB -0.174 68.770 68.868 0.128 0.000 0.869 327 T HN 0.070 nan 8.240 nan 0.000 0.466 328 L N 1.728 122.940 121.223 -0.018 0.000 1.989 328 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 328 L C 2.609 179.475 176.870 -0.007 0.000 1.071 328 L CA 2.118 56.947 54.840 -0.017 0.000 0.749 328 L CB -1.174 40.854 42.059 -0.052 0.000 0.890 328 L HN 0.209 nan 8.230 nan 0.000 0.431 329 A N -1.552 121.247 122.820 -0.034 0.000 1.877 329 A HA -0.288 4.032 4.320 -0.000 0.000 0.216 329 A C 2.335 179.949 177.584 0.051 0.000 1.186 329 A CA 1.872 53.897 52.037 -0.020 0.000 0.620 329 A CB -1.298 17.665 19.000 -0.061 0.000 0.822 329 A HN 0.647 nan 8.150 nan 0.000 0.443 330 Y N -0.205 120.096 120.300 0.001 0.000 2.181 330 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 330 Y C 2.075 178.018 175.900 0.071 0.000 1.146 330 Y CA 1.847 59.999 58.100 0.087 0.000 1.164 330 Y CB -0.280 38.311 38.460 0.218 0.000 0.982 330 Y HN 0.264 nan 8.280 nan 0.000 0.515 331 L N 0.432 121.744 121.223 0.147 0.000 2.046 331 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 331 L C 2.431 179.281 176.870 -0.034 0.000 1.077 331 L CA 2.179 57.050 54.840 0.053 0.000 0.747 331 L CB -1.251 40.860 42.059 0.087 0.000 0.896 331 L HN 0.239 nan 8.230 nan 0.000 0.432 332 A N -1.020 121.781 122.820 -0.032 0.000 1.933 332 A HA -0.235 4.084 4.320 -0.000 0.000 0.218 332 A C 2.239 179.778 177.584 -0.075 0.000 1.175 332 A CA 1.700 53.705 52.037 -0.052 0.000 0.628 332 A CB -0.649 18.321 19.000 -0.049 0.000 0.814 332 A HN 0.524 nan 8.150 nan 0.000 0.444 333 E N -0.514 119.625 120.200 -0.101 0.000 2.268 333 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 333 E C 0.262 176.763 176.600 -0.165 0.000 0.995 333 E CA 0.017 56.343 56.400 -0.124 0.000 0.836 333 E CB -0.276 29.345 29.700 -0.132 0.000 0.763 333 E HN 0.613 nan 8.360 nan 0.000 0.491 334 L N 0.854 121.951 121.223 -0.210 0.000 2.416 334 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 334 L C 0.025 176.835 176.870 -0.100 0.000 1.161 334 L CA -0.279 54.449 54.840 -0.187 0.000 0.845 334 L CB 0.589 42.532 42.059 -0.192 0.000 1.119 334 L HN 0.006 nan 8.230 nan 0.000 0.464 335 S N 2.354 118.007 115.700 -0.078 0.000 3.367 335 S HA -0.120 4.350 4.470 -0.000 0.000 0.479 335 S C -0.279 174.292 174.600 -0.049 0.000 0.735 335 S CA 0.558 58.728 58.200 -0.050 0.000 1.365 335 S CB -0.737 62.442 63.200 -0.036 0.000 1.037 335 S HN 0.533 nan 8.310 nan 0.000 0.752 336 K N 0.000 120.373 120.400 -0.045 0.000 2.780 336 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 336 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 336 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543