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 3odo_1_A DATA FIRST_RESID 392 DATA SEQUENCE QTSPPGWREL VPPDTLHSLP KSQVKRQEVI SELLVTEAAH VRMLRVLHDL DATA SEQUENCE FFQPMAECLF FPLEELQNIF PSLDELIEVH SLFLDRLMKR RQESGYLIEE DATA SEQUENCE IGDVLLARFD GAEGSWFQKI SSRFCSRQSF ALEQLKAKQR KDPRFCAFVQ DATA SEQUENCE EAESRPRCRR LQLKDMIPTE MQRLTKYPLL LQSIGQNTEE PTEREKVELA DATA SEQUENCE AECCREILHH VNQAVRDMED LLRLKDYQRR LDLSHLRQSS DPMLSEFKNL DATA SEQUENCE DITKKKLVHE GPLTWRVTKD KAVEVHVLLL DDLLLLLQRQ DERLLLKSHS DATA SEQUENCE RTLTPTPDGK TMLRPVLRLT SAMTREVATD HKAFYVLFTW DQEAQIYELV DATA SEQUENCE AQTVSERKNW CALITETAGS 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 392 Q HA 0.000 nan 4.340 nan 0.000 0.214 392 Q C 0.000 176.007 176.000 0.011 0.000 1.003 392 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 392 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 393 T N 2.074 116.636 114.554 0.012 0.000 2.851 393 T HA 0.017 4.367 4.350 -0.001 0.000 0.262 393 T C 0.673 175.383 174.700 0.016 0.000 1.043 393 T CA 1.139 63.247 62.100 0.013 0.000 1.140 393 T CB -0.108 68.767 68.868 0.013 0.000 0.872 393 T HN 0.383 nan 8.240 nan 0.000 0.446 394 S N 4.030 119.741 115.700 0.018 0.000 2.673 394 S HA 0.138 4.608 4.470 -0.001 0.000 0.308 394 S C -2.405 172.209 174.600 0.023 0.000 1.246 394 S CA -1.127 57.086 58.200 0.022 0.000 1.077 394 S CB -0.049 63.165 63.200 0.023 0.000 0.814 394 S HN 0.404 nan 8.310 nan 0.000 0.503 395 P HA 0.235 nan 4.420 nan 0.000 0.266 395 P C -2.417 174.905 177.300 0.035 0.000 1.195 395 P CA -1.062 62.056 63.100 0.029 0.000 0.768 395 P CB -0.763 30.955 31.700 0.031 0.000 0.838 396 P HA 0.094 nan 4.420 nan 0.000 0.272 396 P C 1.268 178.606 177.300 0.063 0.000 1.230 396 P CA -0.076 63.046 63.100 0.037 0.000 0.788 396 P CB 0.346 32.060 31.700 0.024 0.000 0.949 397 G N -0.468 108.376 108.800 0.074 0.000 2.556 397 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.215 397 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.215 397 G C 0.442 175.483 174.900 0.235 0.000 1.258 397 G CA 1.368 46.542 45.100 0.124 0.000 0.811 397 G HN 0.688 nan 8.290 nan 0.000 0.557 398 W N -1.938 119.360 121.300 -0.004 0.000 3.741 398 W HA 0.035 4.694 4.660 -0.001 0.000 0.147 398 W C 1.949 178.455 176.519 -0.022 0.000 1.866 398 W CA 0.322 57.663 57.345 -0.007 0.000 1.360 398 W CB -0.653 28.805 29.460 -0.004 0.000 0.832 398 W HN 0.037 nan 8.180 nan 0.000 0.879 399 R N 1.495 122.135 120.500 0.233 0.000 2.316 399 R HA -0.135 4.204 4.340 -0.001 0.000 0.232 399 R C 1.823 178.035 176.300 -0.147 0.000 1.137 399 R CA 2.214 58.321 56.100 0.011 0.000 1.012 399 R CB -0.140 30.284 30.300 0.206 0.000 0.859 399 R HN 0.600 nan 8.270 nan 0.000 0.474 400 E N -0.756 119.377 120.200 -0.110 0.000 2.460 400 E HA -0.047 4.303 4.350 -0.001 0.000 0.200 400 E C 0.955 177.463 176.600 -0.154 0.000 1.011 400 E CA 0.253 56.588 56.400 -0.108 0.000 0.912 400 E CB 0.324 30.000 29.700 -0.040 0.000 0.953 400 E HN 0.327 nan 8.360 nan 0.000 0.494 401 L N -0.650 120.441 121.223 -0.221 0.000 2.717 401 L HA 0.329 4.669 4.340 -0.001 0.000 0.239 401 L C 0.889 177.560 176.870 -0.332 0.000 1.086 401 L CA -0.438 54.278 54.840 -0.205 0.000 0.897 401 L CB -0.023 41.975 42.059 -0.102 0.000 1.214 401 L HN -0.108 nan 8.230 nan 0.000 0.508 402 V N 3.632 123.184 119.914 -0.603 0.000 2.584 402 V HA 0.107 4.226 4.120 -0.001 0.000 0.303 402 V C -1.838 173.922 176.094 -0.557 0.000 1.035 402 V CA -0.799 61.052 62.300 -0.748 0.000 1.172 402 V CB 0.285 31.319 31.823 -1.314 0.000 0.896 402 V HN 0.156 nan 8.190 nan 0.000 0.486 403 P HA 0.244 nan 4.420 nan 0.000 0.271 403 P C -2.123 174.961 177.300 -0.360 0.000 1.216 403 P CA -1.420 61.431 63.100 -0.415 0.000 0.776 403 P CB 0.200 31.593 31.700 -0.511 0.000 0.881 404 P HA -0.136 nan 4.420 nan 0.000 0.223 404 P C 0.446 177.636 177.300 -0.182 0.000 1.151 404 P CA 1.347 64.316 63.100 -0.218 0.000 0.787 404 P CB 0.211 31.883 31.700 -0.047 0.000 0.788 405 D N -0.732 119.590 120.400 -0.131 0.000 2.194 405 D HA -0.057 4.583 4.640 -0.001 0.000 0.204 405 D C 1.802 178.044 176.300 -0.098 0.000 0.964 405 D CA 1.238 55.201 54.000 -0.062 0.000 0.846 405 D CB -0.719 40.056 40.800 -0.041 0.000 0.962 405 D HN 0.160 nan 8.370 nan 0.000 0.490 406 T N 1.563 116.004 114.554 -0.189 0.000 2.708 406 T HA -0.107 4.242 4.350 -0.001 0.000 0.266 406 T C 2.172 176.789 174.700 -0.137 0.000 1.037 406 T CA 0.432 62.435 62.100 -0.162 0.000 1.146 406 T CB -0.409 68.294 68.868 -0.275 0.000 0.865 406 T HN 0.094 nan 8.240 nan 0.000 0.435 407 L N 0.374 121.429 121.223 -0.279 0.000 2.012 407 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 407 L C 2.192 178.931 176.870 -0.219 0.000 1.073 407 L CA 1.783 56.445 54.840 -0.296 0.000 0.748 407 L CB -0.328 41.396 42.059 -0.558 0.000 0.891 407 L HN 0.442 nan 8.230 nan 0.000 0.431 408 H N -2.810 116.251 119.070 -0.015 0.000 2.547 408 H HA 0.014 4.570 4.556 -0.001 0.000 0.266 408 H C 1.913 177.247 175.328 0.009 0.000 0.988 408 H CA 0.540 56.588 56.048 -0.001 0.000 1.147 408 H CB 0.390 30.144 29.762 -0.014 0.000 1.365 408 H HN 0.206 nan 8.280 nan 0.000 0.589 409 S N 0.044 115.786 115.700 0.071 0.000 2.523 409 S HA 0.190 4.660 4.470 -0.001 0.000 0.217 409 S C 0.340 174.973 174.600 0.056 0.000 0.996 409 S CA -0.301 57.934 58.200 0.058 0.000 0.921 409 S CB 0.265 63.489 63.200 0.039 0.000 0.829 409 S HN 0.165 nan 8.310 nan 0.000 0.495 410 L N 2.681 123.941 121.223 0.063 0.000 2.343 410 L HA 0.499 4.838 4.340 -0.001 0.000 0.275 410 L C -2.153 174.753 176.870 0.060 0.000 1.056 410 L CA -2.379 52.501 54.840 0.067 0.000 0.804 410 L CB 0.531 42.648 42.059 0.096 0.000 1.203 410 L HN 0.089 nan 8.230 nan 0.000 0.440 411 P HA 0.043 nan 4.420 nan 0.000 0.267 411 P C 0.118 177.438 177.300 0.033 0.000 1.200 411 P CA -0.378 62.743 63.100 0.034 0.000 0.772 411 P CB 0.539 32.252 31.700 0.023 0.000 0.855 412 K N 1.122 121.540 120.400 0.030 0.000 2.044 412 K HA -0.109 4.211 4.320 -0.001 0.000 0.210 412 K C 1.954 178.559 176.600 0.009 0.000 1.049 412 K CA 1.826 58.129 56.287 0.027 0.000 0.927 412 K CB -1.013 31.502 32.500 0.024 0.000 0.713 412 K HN 0.464 nan 8.250 nan 0.000 0.443 413 S N 1.520 117.221 115.700 0.002 0.000 2.380 413 S HA -0.241 4.228 4.470 -0.001 0.000 0.229 413 S C 2.044 176.626 174.600 -0.031 0.000 1.043 413 S CA 1.704 59.897 58.200 -0.013 0.000 1.038 413 S CB -0.255 62.939 63.200 -0.010 0.000 0.872 413 S HN 0.302 nan 8.310 nan 0.000 0.456 414 Q N 1.312 121.099 119.800 -0.022 0.000 2.096 414 Q HA -0.032 4.308 4.340 -0.001 0.000 0.197 414 Q C 2.277 178.220 176.000 -0.094 0.000 0.964 414 Q CA 1.553 57.329 55.803 -0.044 0.000 0.838 414 Q CB -0.606 28.129 28.738 -0.006 0.000 0.906 414 Q HN 0.538 nan 8.270 nan 0.000 0.444 415 V N -0.714 119.176 119.914 -0.040 0.000 2.407 415 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 415 V C 2.160 178.156 176.094 -0.163 0.000 1.055 415 V CA 2.111 64.369 62.300 -0.070 0.000 1.049 415 V CB -0.701 31.197 31.823 0.125 0.000 0.662 415 V HN 0.184 nan 8.190 nan 0.000 0.455 416 K N 1.029 121.377 120.400 -0.087 0.000 2.063 416 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 416 K C 2.459 178.974 176.600 -0.142 0.000 1.048 416 K CA 2.147 58.380 56.287 -0.089 0.000 0.928 416 K CB -0.600 31.873 32.500 -0.046 0.000 0.713 416 K HN 0.568 nan 8.250 nan 0.000 0.442 417 R N -0.211 120.200 120.500 -0.149 0.000 2.073 417 R HA -0.141 4.199 4.340 -0.001 0.000 0.234 417 R C 2.128 178.263 176.300 -0.276 0.000 1.134 417 R CA 1.635 57.637 56.100 -0.163 0.000 0.952 417 R CB -0.140 30.085 30.300 -0.125 0.000 0.850 417 R HN 0.208 nan 8.270 nan 0.000 0.433 418 Q N 0.539 120.058 119.800 -0.468 0.000 2.124 418 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 418 Q C 1.860 177.390 176.000 -0.784 0.000 0.977 418 Q CA 1.690 56.991 55.803 -0.837 0.000 0.850 418 Q CB -0.089 27.609 28.738 -1.733 0.000 0.901 418 Q HN 0.532 nan 8.270 nan 0.000 0.429 419 E N -0.459 119.405 120.200 -0.559 0.000 2.047 419 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 419 E C 2.084 178.595 176.600 -0.148 0.000 0.987 419 E CA 1.148 57.395 56.400 -0.256 0.000 0.799 419 E CB 0.173 29.808 29.700 -0.109 0.000 0.752 419 E HN 0.074 nan 8.360 nan 0.000 0.449 420 V N 1.160 120.991 119.914 -0.139 0.000 2.453 420 V HA -0.229 3.891 4.120 -0.001 0.000 0.247 420 V C 2.180 178.238 176.094 -0.059 0.000 1.048 420 V CA 1.273 63.529 62.300 -0.072 0.000 1.049 420 V CB -0.367 31.423 31.823 -0.054 0.000 0.672 420 V HN 0.258 nan 8.190 nan 0.000 0.457 421 I N 0.570 121.080 120.570 -0.101 0.000 2.118 421 I HA -0.331 3.839 4.170 -0.001 0.000 0.241 421 I C 2.812 178.896 176.117 -0.054 0.000 1.070 421 I CA 2.142 63.397 61.300 -0.076 0.000 1.327 421 I CB -0.558 37.371 38.000 -0.118 0.000 1.034 421 I HN 0.422 nan 8.210 nan 0.000 0.405 422 S N 0.342 115.992 115.700 -0.083 0.000 2.359 422 S HA -0.333 4.136 4.470 -0.001 0.000 0.223 422 S C 2.062 176.675 174.600 0.022 0.000 1.039 422 S CA 2.161 60.360 58.200 -0.001 0.000 1.042 422 S CB -0.467 62.772 63.200 0.065 0.000 0.915 422 S HN 0.536 nan 8.310 nan 0.000 0.439 423 E N 0.089 120.296 120.200 0.013 0.000 2.065 423 E HA -0.232 4.118 4.350 -0.001 0.000 0.201 423 E C 2.113 178.735 176.600 0.036 0.000 1.016 423 E CA 1.652 58.066 56.400 0.024 0.000 0.818 423 E CB -0.473 29.235 29.700 0.012 0.000 0.749 423 E HN 0.499 nan 8.360 nan 0.000 0.453 424 L N 0.736 121.987 121.223 0.047 0.000 1.991 424 L HA -0.250 4.089 4.340 -0.001 0.000 0.221 424 L C 2.506 179.421 176.870 0.076 0.000 1.079 424 L CA 2.258 57.156 54.840 0.097 0.000 0.778 424 L CB -0.886 41.245 42.059 0.120 0.000 0.893 424 L HN 0.433 nan 8.230 nan 0.000 0.437 425 L N -1.456 119.783 121.223 0.027 0.000 1.989 425 L HA -0.193 4.146 4.340 -0.001 0.000 0.211 425 L C 2.323 179.206 176.870 0.021 0.000 1.071 425 L CA 2.096 56.933 54.840 -0.006 0.000 0.749 425 L CB -0.647 41.404 42.059 -0.013 0.000 0.890 425 L HN 0.136 nan 8.230 nan 0.000 0.431 426 V N 0.097 120.033 119.914 0.036 0.000 2.287 426 V HA -0.330 3.790 4.120 -0.001 0.000 0.248 426 V C 2.786 178.910 176.094 0.050 0.000 1.053 426 V CA 2.359 64.684 62.300 0.042 0.000 1.027 426 V CB -1.435 30.415 31.823 0.045 0.000 0.646 426 V HN 0.823 nan 8.190 nan 0.000 0.447 427 T N -1.789 112.796 114.554 0.051 0.000 2.833 427 T HA -0.233 4.117 4.350 -0.001 0.000 0.269 427 T C 1.707 176.460 174.700 0.089 0.000 1.054 427 T CA 1.732 63.862 62.100 0.050 0.000 1.135 427 T CB -0.251 68.626 68.868 0.015 0.000 0.869 427 T HN 0.441 nan 8.240 nan 0.000 0.466 428 E N 1.921 122.195 120.200 0.124 0.000 2.046 428 E HA 0.172 4.521 4.350 -0.001 0.000 0.190 428 E C 2.372 179.069 176.600 0.163 0.000 0.982 428 E CA 1.205 57.727 56.400 0.203 0.000 0.800 428 E CB -0.857 28.966 29.700 0.206 0.000 0.756 428 E HN 0.604 nan 8.360 nan 0.000 0.449 429 A N 0.422 123.296 122.820 0.089 0.000 2.019 429 A HA -0.051 4.269 4.320 -0.001 0.000 0.219 429 A C 2.291 179.916 177.584 0.068 0.000 1.164 429 A CA 1.832 53.909 52.037 0.065 0.000 0.644 429 A CB -0.688 18.334 19.000 0.038 0.000 0.805 429 A HN 0.348 nan 8.150 nan 0.000 0.449 430 A N -1.531 121.337 122.820 0.079 0.000 1.975 430 A HA 0.014 4.334 4.320 -0.001 0.000 0.215 430 A C 1.952 179.583 177.584 0.078 0.000 1.170 430 A CA 1.620 53.696 52.037 0.065 0.000 0.656 430 A CB -0.668 18.366 19.000 0.058 0.000 0.821 430 A HN 0.661 nan 8.150 nan 0.000 0.449 431 H N -0.238 118.823 119.070 -0.015 0.000 2.326 431 H HA -0.066 4.490 4.556 -0.001 0.000 0.301 431 H C 1.935 177.224 175.328 -0.065 0.000 1.081 431 H CA 2.043 58.053 56.048 -0.062 0.000 1.334 431 H CB -0.201 29.507 29.762 -0.089 0.000 1.385 431 H HN 0.108 nan 8.280 nan 0.000 0.504 432 V N 0.651 120.565 119.914 0.001 0.000 2.237 432 V HA -0.279 3.840 4.120 -0.001 0.000 0.245 432 V C 2.633 178.684 176.094 -0.072 0.000 1.046 432 V CA 2.224 64.498 62.300 -0.044 0.000 1.007 432 V CB -0.565 31.296 31.823 0.062 0.000 0.638 432 V HN 0.390 nan 8.190 nan 0.000 0.445 433 R N -0.785 119.701 120.500 -0.023 0.000 2.140 433 R HA -0.279 4.061 4.340 -0.001 0.000 0.250 433 R C 2.361 178.640 176.300 -0.034 0.000 1.150 433 R CA 2.523 58.615 56.100 -0.014 0.000 0.966 433 R CB -0.328 29.975 30.300 0.006 0.000 0.869 433 R HN 0.518 nan 8.270 nan 0.000 0.445 434 M N 0.355 119.908 119.600 -0.077 0.000 2.062 434 M HA -0.182 4.298 4.480 -0.001 0.000 0.259 434 M C 2.094 178.325 176.300 -0.115 0.000 1.076 434 M CA 1.708 56.956 55.300 -0.088 0.000 1.122 434 M CB -0.239 32.291 32.600 -0.118 0.000 1.312 434 M HN 0.221 nan 8.290 nan 0.000 0.412 435 L N 0.039 121.116 121.223 -0.243 0.000 2.051 435 L HA -0.286 4.054 4.340 -0.001 0.000 0.214 435 L C 2.611 179.438 176.870 -0.073 0.000 1.076 435 L CA 1.701 56.411 54.840 -0.218 0.000 0.758 435 L CB -0.794 41.060 42.059 -0.342 0.000 0.890 435 L HN 0.364 nan 8.230 nan 0.000 0.433 436 R N -0.802 119.670 120.500 -0.046 0.000 2.127 436 R HA -0.146 4.194 4.340 -0.001 0.000 0.238 436 R C 2.231 178.584 176.300 0.088 0.000 1.134 436 R CA 1.218 57.331 56.100 0.022 0.000 0.975 436 R CB -0.333 29.974 30.300 0.011 0.000 0.865 436 R HN 0.199 nan 8.270 nan 0.000 0.447 437 V N 0.612 120.568 119.914 0.070 0.000 2.379 437 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 437 V C 2.034 178.255 176.094 0.212 0.000 1.044 437 V CA 1.239 63.612 62.300 0.122 0.000 1.036 437 V CB -0.283 31.605 31.823 0.108 0.000 0.664 437 V HN 0.233 nan 8.190 nan 0.000 0.453 438 L N -0.097 121.222 121.223 0.161 0.000 1.989 438 L HA -0.218 4.121 4.340 -0.001 0.000 0.211 438 L C 2.443 179.400 176.870 0.144 0.000 1.071 438 L CA 2.615 57.551 54.840 0.160 0.000 0.749 438 L CB -0.869 41.192 42.059 0.003 0.000 0.890 438 L HN 0.542 nan 8.230 nan 0.000 0.431 439 H N -0.697 118.385 119.070 0.020 0.000 2.267 439 H HA -0.187 4.369 4.556 -0.001 0.000 0.297 439 H C 1.836 177.255 175.328 0.151 0.000 1.080 439 H CA 2.454 58.553 56.048 0.085 0.000 1.278 439 H CB -0.071 29.727 29.762 0.060 0.000 1.365 439 H HN 0.399 nan 8.280 nan 0.000 0.489 440 D N -0.400 120.138 120.400 0.230 0.000 2.183 440 D HA -0.079 4.561 4.640 -0.001 0.000 0.203 440 D C 1.884 178.205 176.300 0.034 0.000 0.969 440 D CA 0.764 54.846 54.000 0.137 0.000 0.842 440 D CB 0.077 40.968 40.800 0.153 0.000 0.957 440 D HN 0.311 nan 8.370 nan 0.000 0.484 441 L N -1.258 119.976 121.223 0.019 0.000 2.463 441 L HA 0.137 4.476 4.340 -0.001 0.000 0.219 441 L C 1.303 177.924 176.870 -0.416 0.000 1.088 441 L CA 0.644 55.346 54.840 -0.229 0.000 0.849 441 L CB 0.153 41.979 42.059 -0.389 0.000 1.012 441 L HN -0.083 nan 8.230 nan 0.000 0.468 442 F N -3.209 116.790 119.950 0.082 0.000 2.444 442 F HA 0.107 4.634 4.527 -0.001 0.000 0.263 442 F C 1.899 177.817 175.800 0.196 0.000 0.912 442 F CA 0.033 58.149 58.000 0.193 0.000 1.122 442 F CB -0.876 38.188 39.000 0.105 0.000 1.246 442 F HN -0.136 nan 8.300 nan 0.000 0.752 443 F N 1.679 121.588 119.950 -0.067 0.000 2.008 443 F HA -0.323 4.203 4.527 -0.001 0.000 0.297 443 F C 2.564 178.356 175.800 -0.014 0.000 1.156 443 F CA 2.444 60.340 58.000 -0.173 0.000 1.191 443 F CB -0.924 37.773 39.000 -0.505 0.000 0.955 443 F HN 0.048 nan 8.300 nan 0.000 0.497 444 Q N -0.166 119.452 119.800 -0.303 0.000 2.291 444 Q HA -0.134 4.206 4.340 -0.001 0.000 0.206 444 Q C -0.873 175.005 176.000 -0.203 0.000 0.976 444 Q CA 1.364 56.916 55.803 -0.419 0.000 0.875 444 Q CB -0.793 27.750 28.738 -0.324 0.000 0.927 444 Q HN 0.350 nan 8.270 nan 0.000 0.450 445 P HA -0.079 nan 4.420 nan 0.000 0.219 445 P C 0.906 178.181 177.300 -0.040 0.000 1.154 445 P CA 1.111 64.230 63.100 0.032 0.000 0.826 445 P CB 0.030 31.887 31.700 0.262 0.000 0.795 446 M N -0.817 118.781 119.600 -0.004 0.000 2.159 446 M HA -0.113 4.367 4.480 -0.001 0.000 0.263 446 M C 2.111 178.419 176.300 0.013 0.000 1.063 446 M CA 1.857 57.192 55.300 0.059 0.000 1.110 446 M CB -0.872 31.904 32.600 0.295 0.000 1.374 446 M HN -0.104 nan 8.290 nan 0.000 0.411 447 A N -0.093 122.639 122.820 -0.147 0.000 1.940 447 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 447 A C 2.049 179.561 177.584 -0.120 0.000 1.176 447 A CA 1.766 53.693 52.037 -0.183 0.000 0.631 447 A CB -0.637 18.129 19.000 -0.391 0.000 0.814 447 A HN 0.524 nan 8.150 nan 0.000 0.446 448 E N -0.956 119.173 120.200 -0.118 0.000 2.051 448 E HA -0.132 4.217 4.350 -0.001 0.000 0.189 448 E C 1.736 178.260 176.600 -0.127 0.000 0.979 448 E CA 1.158 57.500 56.400 -0.096 0.000 0.803 448 E CB -0.108 29.549 29.700 -0.071 0.000 0.761 448 E HN 0.603 nan 8.360 nan 0.000 0.451 449 C N 0.704 119.906 119.300 -0.163 0.000 2.491 449 C HA -0.020 4.440 4.460 -0.001 0.000 0.277 449 C C 0.261 174.982 174.990 -0.449 0.000 1.455 449 C CA -0.214 58.610 59.018 -0.323 0.000 1.758 449 C CB -1.525 25.971 27.740 -0.407 0.000 1.745 449 C HN 0.523 nan 8.230 nan 0.000 0.558 450 L N -1.673 119.403 121.223 -0.245 0.000 3.889 450 L HA -0.237 4.103 4.340 -0.001 0.000 0.559 450 L C 0.157 176.830 176.870 -0.329 0.000 1.138 450 L CA 0.654 55.379 54.840 -0.191 0.000 0.801 450 L CB -2.843 39.128 42.059 -0.145 0.000 1.241 450 L HN 0.194 nan 8.230 nan 0.000 0.787 451 F N -0.176 119.633 119.950 -0.235 0.000 2.416 451 F HA 0.333 4.860 4.527 -0.001 0.000 0.296 451 F C 1.288 176.643 175.800 -0.741 0.000 1.099 451 F CA 0.593 58.295 58.000 -0.497 0.000 1.427 451 F CB 0.094 38.716 39.000 -0.630 0.000 1.079 451 F HN 0.199 nan 8.300 nan 0.000 0.536 452 F N 0.485 120.461 119.950 0.044 0.000 2.520 452 F HA 0.430 4.957 4.527 -0.001 0.000 0.322 452 F C -2.189 173.611 175.800 -0.000 0.000 1.103 452 F CA -3.461 54.538 58.000 -0.001 0.000 0.926 452 F CB 0.628 39.627 39.000 -0.001 0.000 1.154 452 F HN -0.365 nan 8.300 nan 0.000 0.453 453 P HA 0.008 nan 4.420 nan 0.000 0.262 453 P C 0.781 178.169 177.300 0.147 0.000 1.182 453 P CA 0.086 63.258 63.100 0.120 0.000 0.761 453 P CB 0.774 32.535 31.700 0.101 0.000 0.795 454 L N 2.659 123.947 121.223 0.109 0.000 2.043 454 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 454 L C 2.517 179.467 176.870 0.134 0.000 1.075 454 L CA 1.893 56.806 54.840 0.122 0.000 0.752 454 L CB -0.903 41.211 42.059 0.091 0.000 0.891 454 L HN 0.430 nan 8.230 nan 0.000 0.432 455 E N -0.316 119.945 120.200 0.102 0.000 2.055 455 E HA -0.348 4.002 4.350 -0.001 0.000 0.209 455 E C 2.149 178.805 176.600 0.093 0.000 1.036 455 E CA 2.008 58.460 56.400 0.086 0.000 0.849 455 E CB -0.299 29.439 29.700 0.064 0.000 0.767 455 E HN 0.595 nan 8.360 nan 0.000 0.461 456 E N 0.254 120.517 120.200 0.106 0.000 2.085 456 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 456 E C 2.263 178.881 176.600 0.030 0.000 0.994 456 E CA 0.816 57.276 56.400 0.099 0.000 0.801 456 E CB -0.087 29.695 29.700 0.138 0.000 0.743 456 E HN 0.045 nan 8.360 nan 0.000 0.453 457 L N 1.173 122.448 121.223 0.087 0.000 2.017 457 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 457 L C 2.100 179.121 176.870 0.252 0.000 1.073 457 L CA 1.835 56.754 54.840 0.131 0.000 0.745 457 L CB -0.393 41.828 42.059 0.271 0.000 0.894 457 L HN 0.129 nan 8.230 nan 0.000 0.432 458 Q N -0.730 119.235 119.800 0.275 0.000 2.364 458 Q HA -0.136 4.204 4.340 -0.001 0.000 0.209 458 Q C 1.265 177.325 176.000 0.100 0.000 0.977 458 Q CA 0.974 56.928 55.803 0.252 0.000 0.885 458 Q CB -0.133 28.727 28.738 0.204 0.000 0.941 458 Q HN 0.590 nan 8.270 nan 0.000 0.464 459 N N -0.248 118.486 118.700 0.057 0.000 2.373 459 N HA 0.087 4.826 4.740 -0.001 0.000 0.181 459 N C 1.282 176.793 175.510 0.002 0.000 1.082 459 N CA 0.481 53.532 53.050 0.002 0.000 0.885 459 N CB 0.485 38.963 38.487 -0.015 0.000 0.977 459 N HN 0.283 nan 8.380 nan 0.000 0.462 460 I N -0.871 119.622 120.570 -0.129 0.000 2.867 460 I HA 0.015 4.184 4.170 -0.001 0.000 0.265 460 I C -0.264 175.416 176.117 -0.727 0.000 1.162 460 I CA 0.679 61.690 61.300 -0.482 0.000 1.471 460 I CB 0.259 37.772 38.000 -0.813 0.000 1.123 460 I HN -0.133 nan 8.210 nan 0.000 0.440 461 F N 1.536 121.432 119.950 -0.090 0.000 2.471 461 F HA 0.365 4.892 4.527 -0.000 0.000 0.318 461 F C -2.430 173.287 175.800 -0.139 0.000 1.308 461 F CA -3.051 54.869 58.000 -0.134 0.000 1.162 461 F CB -0.310 38.597 39.000 -0.156 0.000 1.383 461 F HN -0.251 nan 8.300 nan 0.000 0.552 462 P HA -0.006 nan 4.420 nan 0.000 0.254 462 P C 0.634 177.981 177.300 0.078 0.000 1.186 462 P CA 0.701 63.811 63.100 0.016 0.000 0.868 462 P CB 0.012 31.680 31.700 -0.052 0.000 0.856 463 S N 1.057 116.770 115.700 0.021 0.000 3.521 463 S HA -0.265 4.205 4.470 -0.001 0.000 0.362 463 S C 0.931 175.534 174.600 0.005 0.000 1.044 463 S CA 0.904 59.107 58.200 0.006 0.000 1.091 463 S CB -2.434 60.761 63.200 -0.009 0.000 0.908 463 S HN 0.497 nan 8.310 nan 0.000 0.473 464 L N 0.777 122.008 121.223 0.014 0.000 2.043 464 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 464 L C 2.453 179.296 176.870 -0.046 0.000 1.075 464 L CA 2.465 57.308 54.840 0.004 0.000 0.752 464 L CB -0.563 41.494 42.059 -0.004 0.000 0.891 464 L HN 0.559 nan 8.230 nan 0.000 0.432 465 D N -0.212 120.174 120.400 -0.023 0.000 2.191 465 D HA -0.269 4.371 4.640 -0.001 0.000 0.195 465 D C 1.853 178.140 176.300 -0.023 0.000 1.003 465 D CA 1.632 55.626 54.000 -0.010 0.000 0.867 465 D CB 0.087 40.950 40.800 0.105 0.000 0.926 465 D HN 0.525 nan 8.370 nan 0.000 0.450 466 E N -0.453 119.745 120.200 -0.004 0.000 2.340 466 E HA -0.038 4.311 4.350 -0.001 0.000 0.194 466 E C 2.067 178.649 176.600 -0.030 0.000 0.996 466 E CA -0.213 56.197 56.400 0.016 0.000 0.869 466 E CB -0.066 29.654 29.700 0.033 0.000 0.835 466 E HN 0.259 nan 8.360 nan 0.000 0.493 467 L N 1.503 122.681 121.223 -0.074 0.000 2.012 467 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 467 L C 2.135 179.023 176.870 0.030 0.000 1.073 467 L CA 1.431 56.222 54.840 -0.081 0.000 0.748 467 L CB -0.658 41.303 42.059 -0.164 0.000 0.891 467 L HN 0.046 nan 8.230 nan 0.000 0.431 468 I N -0.552 120.008 120.570 -0.016 0.000 2.068 468 I HA -0.375 3.794 4.170 -0.001 0.000 0.238 468 I C 2.536 178.703 176.117 0.084 0.000 1.046 468 I CA 1.690 62.997 61.300 0.012 0.000 1.306 468 I CB -0.527 37.428 38.000 -0.075 0.000 1.023 468 I HN 0.343 nan 8.210 nan 0.000 0.399 469 E N 0.463 120.701 120.200 0.063 0.000 2.049 469 E HA -0.205 4.145 4.350 -0.001 0.000 0.198 469 E C 2.346 179.036 176.600 0.150 0.000 1.007 469 E CA 1.405 57.866 56.400 0.101 0.000 0.809 469 E CB -0.673 29.093 29.700 0.110 0.000 0.749 469 E HN 0.355 nan 8.360 nan 0.000 0.450 470 V N 1.921 121.929 119.914 0.156 0.000 2.220 470 V HA -0.311 3.809 4.120 -0.001 0.000 0.250 470 V C 2.377 178.579 176.094 0.181 0.000 1.056 470 V CA 2.198 64.596 62.300 0.164 0.000 1.016 470 V CB -0.792 31.070 31.823 0.064 0.000 0.639 470 V HN 0.357 nan 8.190 nan 0.000 0.446 471 H N -0.444 118.798 119.070 0.287 0.000 2.319 471 H HA -0.159 4.396 4.556 -0.001 0.000 0.299 471 H C 2.691 178.193 175.328 0.291 0.000 1.092 471 H CA 2.112 58.386 56.048 0.376 0.000 1.302 471 H CB -0.484 29.514 29.762 0.393 0.000 1.373 471 H HN 0.507 nan 8.280 nan 0.000 0.497 472 S N 0.264 116.142 115.700 0.297 0.000 2.419 472 S HA -0.062 4.407 4.470 -0.001 0.000 0.233 472 S C 2.233 176.915 174.600 0.136 0.000 1.016 472 S CA 0.639 58.945 58.200 0.177 0.000 0.974 472 S CB -0.189 63.075 63.200 0.106 0.000 0.786 472 S HN 0.273 nan 8.310 nan 0.000 0.492 473 L N -0.384 120.929 121.223 0.150 0.000 2.202 473 L HA 0.168 4.507 4.340 -0.001 0.000 0.205 473 L C 2.243 179.181 176.870 0.113 0.000 1.083 473 L CA 0.867 55.769 54.840 0.104 0.000 0.790 473 L CB -0.720 41.392 42.059 0.089 0.000 0.942 473 L HN 0.336 nan 8.230 nan 0.000 0.452 474 F N 1.530 121.473 119.950 -0.012 0.000 2.154 474 F HA -0.286 4.241 4.527 -0.001 0.000 0.301 474 F C 2.156 177.949 175.800 -0.012 0.000 1.087 474 F CA 1.701 59.659 58.000 -0.070 0.000 1.274 474 F CB -0.231 38.672 39.000 -0.160 0.000 1.009 474 F HN -0.018 nan 8.300 nan 0.000 0.485 475 L N 0.824 121.959 121.223 -0.148 0.000 2.027 475 L HA -0.160 4.180 4.340 -0.001 0.000 0.206 475 L C 1.954 178.734 176.870 -0.151 0.000 1.074 475 L CA 2.167 56.874 54.840 -0.222 0.000 0.745 475 L CB -1.250 40.791 42.059 -0.029 0.000 0.898 475 L HN 0.011 nan 8.230 nan 0.000 0.433 476 D N -0.363 120.000 120.400 -0.061 0.000 2.190 476 D HA -0.207 4.433 4.640 -0.001 0.000 0.200 476 D C 2.298 178.560 176.300 -0.063 0.000 0.992 476 D CA 1.125 55.101 54.000 -0.041 0.000 0.854 476 D CB -0.123 40.672 40.800 -0.007 0.000 0.936 476 D HN 0.396 nan 8.370 nan 0.000 0.462 477 R N -0.393 120.053 120.500 -0.091 0.000 2.057 477 R HA -0.066 4.274 4.340 -0.001 0.000 0.229 477 R C 2.161 178.384 176.300 -0.128 0.000 1.136 477 R CA 0.474 56.519 56.100 -0.092 0.000 0.952 477 R CB -0.266 29.993 30.300 -0.068 0.000 0.848 477 R HN 0.096 nan 8.270 nan 0.000 0.430 478 L N 0.469 121.551 121.223 -0.237 0.000 1.990 478 L HA -0.232 4.108 4.340 -0.001 0.000 0.213 478 L C 2.408 179.210 176.870 -0.114 0.000 1.072 478 L CA 1.775 56.487 54.840 -0.213 0.000 0.755 478 L CB -0.615 41.242 42.059 -0.336 0.000 0.889 478 L HN 0.229 nan 8.230 nan 0.000 0.432 479 M N -0.719 118.821 119.600 -0.100 0.000 2.149 479 M HA -0.243 4.237 4.480 -0.001 0.000 0.261 479 M C 2.243 178.523 176.300 -0.032 0.000 1.064 479 M CA 1.482 56.753 55.300 -0.050 0.000 1.102 479 M CB -1.008 31.569 32.600 -0.038 0.000 1.369 479 M HN 0.342 nan 8.290 nan 0.000 0.408 480 K N 0.079 120.456 120.400 -0.038 0.000 2.026 480 K HA -0.237 4.083 4.320 -0.001 0.000 0.208 480 K C 2.162 178.751 176.600 -0.020 0.000 1.048 480 K CA 1.612 57.883 56.287 -0.025 0.000 0.929 480 K CB -0.114 32.369 32.500 -0.027 0.000 0.713 480 K HN -0.017 nan 8.250 nan 0.000 0.439 481 R N 1.485 121.970 120.500 -0.026 0.000 2.083 481 R HA -0.123 4.216 4.340 -0.001 0.000 0.237 481 R C 2.341 178.641 176.300 -0.000 0.000 1.137 481 R CA 1.978 58.069 56.100 -0.016 0.000 0.951 481 R CB -0.579 29.706 30.300 -0.024 0.000 0.851 481 R HN 0.314 nan 8.270 nan 0.000 0.434 482 R N -0.298 120.204 120.500 0.003 0.000 2.081 482 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 482 R C 2.226 178.543 176.300 0.029 0.000 1.131 482 R CA 1.946 58.065 56.100 0.030 0.000 0.960 482 R CB -0.352 29.968 30.300 0.033 0.000 0.856 482 R HN 0.277 nan 8.270 nan 0.000 0.436 483 Q N 0.787 120.595 119.800 0.012 0.000 2.030 483 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 483 Q C 1.691 177.692 176.000 0.001 0.000 0.986 483 Q CA 2.377 58.184 55.803 0.006 0.000 0.843 483 Q CB -0.046 28.691 28.738 -0.002 0.000 0.904 483 Q HN 0.487 nan 8.270 nan 0.000 0.420 484 E N -0.701 119.497 120.200 -0.003 0.000 2.118 484 E HA -0.078 4.272 4.350 -0.001 0.000 0.195 484 E C 0.071 176.667 176.600 -0.008 0.000 0.992 484 E CA 0.945 57.341 56.400 -0.008 0.000 0.804 484 E CB 0.037 29.733 29.700 -0.008 0.000 0.741 484 E HN 0.033 nan 8.360 nan 0.000 0.458 485 S N 0.178 115.882 115.700 0.006 0.000 2.667 485 S HA 0.450 4.920 4.470 -0.001 0.000 0.304 485 S C -0.217 174.407 174.600 0.039 0.000 1.135 485 S CA -0.682 57.527 58.200 0.014 0.000 1.125 485 S CB 1.022 64.238 63.200 0.026 0.000 0.996 485 S HN 0.239 nan 8.310 nan 0.000 0.474 486 G N 2.234 111.039 108.800 0.008 0.000 2.528 486 G HA2 0.522 4.482 3.960 -0.001 0.000 0.289 486 G HA3 0.522 4.482 3.960 -0.001 0.000 0.289 486 G C -0.123 174.862 174.900 0.142 0.000 1.192 486 G CA -0.252 44.877 45.100 0.049 0.000 0.921 486 G HN 0.870 nan 8.290 nan 0.000 0.512 487 Y N -2.035 118.299 120.300 0.057 0.000 2.801 487 Y HA -0.366 4.183 4.550 -0.001 0.000 0.472 487 Y C 0.703 176.740 175.900 0.229 0.000 1.151 487 Y CA 1.328 59.467 58.100 0.066 0.000 2.731 487 Y CB -1.383 37.104 38.460 0.044 0.000 1.146 487 Y HN 0.750 nan 8.280 nan 0.000 0.611 488 L N -0.318 121.161 121.223 0.426 0.000 2.388 488 L HA 0.743 5.083 4.340 -0.001 0.000 0.264 488 L C -0.914 176.071 176.870 0.191 0.000 0.998 488 L CA -0.801 54.271 54.840 0.387 0.000 0.817 488 L CB 1.725 44.007 42.059 0.371 0.000 1.338 488 L HN 0.177 nan 8.230 nan 0.000 0.414 489 I N 1.933 122.568 120.570 0.107 0.000 2.301 489 I HA 0.329 4.499 4.170 -0.001 0.000 0.292 489 I C 0.176 176.297 176.117 0.007 0.000 1.046 489 I CA 0.025 61.349 61.300 0.040 0.000 1.282 489 I CB 1.049 39.051 38.000 0.004 0.000 1.409 489 I HN 0.765 nan 8.210 nan 0.000 0.484 490 E N 6.508 126.718 120.200 0.017 0.000 2.242 490 E HA 0.269 4.619 4.350 -0.001 0.000 0.275 490 E C -0.654 175.946 176.600 0.000 0.000 1.002 490 E CA -0.535 55.867 56.400 0.003 0.000 0.841 490 E CB 1.060 30.767 29.700 0.011 0.000 1.109 490 E HN 0.571 nan 8.360 nan 0.000 0.394 491 E N 2.962 123.159 120.200 -0.005 0.000 7.393 491 E HA -0.184 4.165 4.350 -0.001 0.000 0.240 491 E C -1.154 175.445 176.600 -0.002 0.000 0.908 491 E CA 0.125 56.524 56.400 -0.002 0.000 1.573 491 E CB -0.386 29.315 29.700 0.001 0.000 0.911 491 E HN 0.557 nan 8.360 nan 0.000 0.268 492 I N 3.922 124.493 120.570 0.003 0.000 4.730 492 I HA 0.343 4.513 4.170 -0.001 0.000 0.332 492 I C 1.737 177.871 176.117 0.029 0.000 1.299 492 I CA 1.060 62.367 61.300 0.012 0.000 1.294 492 I CB 0.407 38.414 38.000 0.012 0.000 1.317 492 I HN 0.580 nan 8.210 nan 0.000 0.457 493 G N 1.241 110.055 108.800 0.023 0.000 2.476 493 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.218 493 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.218 493 G C 1.244 176.164 174.900 0.033 0.000 1.164 493 G CA 1.441 46.558 45.100 0.030 0.000 0.768 493 G HN 0.549 nan 8.290 nan 0.000 0.560 494 D N 0.619 121.031 120.400 0.020 0.000 2.178 494 D HA -0.087 4.553 4.640 -0.001 0.000 0.201 494 D C 2.441 178.751 176.300 0.016 0.000 0.980 494 D CA 0.997 55.005 54.000 0.013 0.000 0.842 494 D CB -0.806 39.997 40.800 0.005 0.000 0.948 494 D HN 0.284 nan 8.370 nan 0.000 0.472 495 V N 1.311 121.243 119.914 0.031 0.000 2.244 495 V HA -0.232 3.887 4.120 -0.001 0.000 0.244 495 V C 2.849 178.997 176.094 0.089 0.000 1.042 495 V CA 1.422 63.754 62.300 0.054 0.000 1.006 495 V CB -0.771 31.080 31.823 0.047 0.000 0.641 495 V HN 0.193 nan 8.190 nan 0.000 0.446 496 L N -0.435 120.871 121.223 0.139 0.000 2.103 496 L HA -0.272 4.067 4.340 -0.001 0.000 0.215 496 L C 2.364 179.275 176.870 0.067 0.000 1.080 496 L CA 1.672 56.618 54.840 0.177 0.000 0.764 496 L CB -0.792 41.383 42.059 0.193 0.000 0.890 496 L HN 0.333 nan 8.230 nan 0.000 0.435 497 L N -0.778 120.459 121.223 0.025 0.000 2.209 497 L HA -0.009 4.331 4.340 -0.001 0.000 0.207 497 L C 2.818 179.647 176.870 -0.068 0.000 1.094 497 L CA 0.663 55.499 54.840 -0.007 0.000 0.790 497 L CB -0.641 41.420 42.059 0.004 0.000 0.932 497 L HN 0.177 nan 8.230 nan 0.000 0.447 498 A N 0.296 123.071 122.820 -0.074 0.000 2.067 498 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 498 A C 2.374 179.843 177.584 -0.193 0.000 1.158 498 A CA 1.617 53.600 52.037 -0.090 0.000 0.661 498 A CB -0.301 18.674 19.000 -0.042 0.000 0.801 498 A HN 0.305 nan 8.150 nan 0.000 0.452 499 R N -1.252 119.002 120.500 -0.410 0.000 2.103 499 R HA 0.198 4.538 4.340 -0.001 0.000 0.212 499 R C 0.646 176.425 176.300 -0.869 0.000 1.107 499 R CA 1.113 56.717 56.100 -0.827 0.000 1.025 499 R CB -0.650 28.664 30.300 -1.645 0.000 0.929 499 R HN 0.371 nan 8.270 nan 0.000 0.456 500 F N 0.249 119.958 119.950 -0.402 0.000 2.664 500 F HA 0.367 4.893 4.527 -0.001 0.000 0.303 500 F C -0.040 175.654 175.800 -0.178 0.000 1.092 500 F CA -0.713 57.065 58.000 -0.370 0.000 1.305 500 F CB 0.053 38.781 39.000 -0.452 0.000 1.054 500 F HN -0.059 nan 8.300 nan 0.000 0.565 501 D N -0.690 119.701 120.400 -0.015 0.000 2.252 501 D HA 0.500 5.139 4.640 -0.001 0.000 0.245 501 D C 0.858 177.159 176.300 0.002 0.000 1.009 501 D CA 0.728 54.730 54.000 0.004 0.000 0.870 501 D CB 1.564 42.364 40.800 0.000 0.000 1.251 501 D HN 0.221 nan 8.370 nan 0.000 0.460 502 G N 2.149 110.955 108.800 0.010 0.000 2.660 502 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.321 502 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.321 502 G C 1.226 176.139 174.900 0.021 0.000 1.246 502 G CA 1.699 46.805 45.100 0.010 0.000 1.000 502 G HN 0.945 nan 8.290 nan 0.000 0.550 503 A N -0.805 122.024 122.820 0.014 0.000 1.841 503 A HA 0.013 4.333 4.320 -0.001 0.000 0.216 503 A C 2.197 179.819 177.584 0.064 0.000 1.199 503 A CA 2.776 54.829 52.037 0.026 0.000 0.621 503 A CB -0.820 18.175 19.000 -0.008 0.000 0.835 503 A HN 0.854 nan 8.150 nan 0.000 0.445 504 E N -0.133 120.086 120.200 0.031 0.000 2.130 504 E HA -0.101 4.249 4.350 -0.001 0.000 0.196 504 E C 2.024 178.678 176.600 0.090 0.000 0.998 504 E CA 1.262 57.694 56.400 0.053 0.000 0.806 504 E CB -0.749 28.933 29.700 -0.031 0.000 0.738 504 E HN 0.592 nan 8.360 nan 0.000 0.459 505 G N -0.065 108.764 108.800 0.049 0.000 2.421 505 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.216 505 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.216 505 G C 1.756 176.733 174.900 0.128 0.000 1.171 505 G CA 1.059 46.205 45.100 0.077 0.000 0.775 505 G HN 0.276 nan 8.290 nan 0.000 0.543 506 S N -0.684 115.078 115.700 0.105 0.000 2.382 506 S HA -0.099 4.371 4.470 -0.001 0.000 0.228 506 S C 1.774 176.460 174.600 0.143 0.000 1.027 506 S CA 0.944 59.196 58.200 0.086 0.000 0.991 506 S CB -0.364 62.875 63.200 0.066 0.000 0.823 506 S HN 0.641 nan 8.310 nan 0.000 0.469 507 W N 1.201 122.502 121.300 0.001 0.000 2.379 507 W HA -0.171 4.488 4.660 -0.000 0.000 0.307 507 W C 1.890 178.413 176.519 0.006 0.000 1.200 507 W CA 0.856 58.198 57.345 -0.005 0.000 1.297 507 W CB -0.481 28.976 29.460 -0.006 0.000 1.140 507 W HN 0.340 nan 8.180 nan 0.000 0.507 508 F N 2.002 121.924 119.950 -0.047 0.000 2.126 508 F HA -0.278 4.249 4.527 -0.001 0.000 0.299 508 F C 2.786 178.488 175.800 -0.163 0.000 1.096 508 F CA 2.696 60.587 58.000 -0.182 0.000 1.255 508 F CB -0.821 38.080 39.000 -0.165 0.000 0.997 508 F HN -0.043 nan 8.300 nan 0.000 0.479 509 Q N 0.492 120.313 119.800 0.035 0.000 2.050 509 Q HA -0.272 4.067 4.340 -0.001 0.000 0.202 509 Q C 2.411 178.286 176.000 -0.208 0.000 0.980 509 Q CA 1.986 57.748 55.803 -0.069 0.000 0.840 509 Q CB -0.258 28.439 28.738 -0.069 0.000 0.898 509 Q HN 0.467 nan 8.270 nan 0.000 0.424 510 K N 0.030 120.300 120.400 -0.215 0.000 2.026 510 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 510 K C 2.051 178.461 176.600 -0.316 0.000 1.048 510 K CA 1.439 57.588 56.287 -0.230 0.000 0.929 510 K CB -0.056 32.334 32.500 -0.182 0.000 0.713 510 K HN 0.225 nan 8.250 nan 0.000 0.439 511 I N 0.595 120.858 120.570 -0.513 0.000 2.163 511 I HA -0.231 3.939 4.170 -0.001 0.000 0.240 511 I C 2.490 178.414 176.117 -0.322 0.000 1.081 511 I CA 1.127 62.133 61.300 -0.490 0.000 1.353 511 I CB -1.282 36.324 38.000 -0.656 0.000 1.054 511 I HN 0.252 nan 8.210 nan 0.000 0.407 512 S N 0.537 115.968 115.700 -0.449 0.000 2.365 512 S HA -0.256 4.214 4.470 -0.001 0.000 0.225 512 S C 2.368 176.909 174.600 -0.099 0.000 1.039 512 S CA 2.309 60.313 58.200 -0.327 0.000 1.033 512 S CB -0.333 62.532 63.200 -0.559 0.000 0.887 512 S HN 0.561 nan 8.310 nan 0.000 0.447 513 S N 0.976 116.617 115.700 -0.100 0.000 2.359 513 S HA -0.181 4.288 4.470 -0.001 0.000 0.223 513 S C 2.030 176.630 174.600 -0.001 0.000 1.039 513 S CA 1.455 59.651 58.200 -0.007 0.000 1.042 513 S CB -0.492 62.720 63.200 0.020 0.000 0.915 513 S HN 0.551 nan 8.310 nan 0.000 0.439 514 R N -0.838 119.641 120.500 -0.036 0.000 2.115 514 R HA -0.146 4.193 4.340 -0.001 0.000 0.239 514 R C 2.179 178.487 176.300 0.012 0.000 1.133 514 R CA 2.160 58.244 56.100 -0.027 0.000 0.935 514 R CB -0.855 29.415 30.300 -0.051 0.000 0.853 514 R HN 0.581 nan 8.270 nan 0.000 0.433 515 F N 0.714 120.617 119.950 -0.078 0.000 2.031 515 F HA -0.282 4.244 4.527 -0.000 0.000 0.295 515 F C 2.512 178.302 175.800 -0.017 0.000 1.133 515 F CA 1.703 59.680 58.000 -0.039 0.000 1.188 515 F CB -0.442 38.540 39.000 -0.030 0.000 0.974 515 F HN 0.065 nan 8.300 nan 0.000 0.473 516 C N 0.382 119.836 119.300 0.256 0.000 2.401 516 C HA -0.174 4.286 4.460 -0.001 0.000 0.286 516 C C 3.112 178.118 174.990 0.027 0.000 1.332 516 C CA 1.304 60.420 59.018 0.163 0.000 1.795 516 C CB -1.917 25.913 27.740 0.151 0.000 1.922 516 C HN 0.715 nan 8.230 nan 0.000 0.520 517 S N 0.604 116.297 115.700 -0.012 0.000 2.406 517 S HA -0.031 4.439 4.470 -0.001 0.000 0.224 517 S C 1.608 176.163 174.600 -0.076 0.000 1.030 517 S CA 0.519 58.698 58.200 -0.035 0.000 0.958 517 S CB -0.441 62.739 63.200 -0.033 0.000 0.811 517 S HN 0.644 nan 8.310 nan 0.000 0.489 518 R N 1.310 121.733 120.500 -0.128 0.000 2.404 518 R HA 0.209 4.548 4.340 -0.001 0.000 0.236 518 R C 2.174 178.415 176.300 -0.098 0.000 1.044 518 R CA 0.062 56.089 56.100 -0.122 0.000 1.133 518 R CB -0.171 30.035 30.300 -0.158 0.000 1.142 518 R HN 0.644 nan 8.270 nan 0.000 0.512 519 Q N 0.039 119.778 119.800 -0.101 0.000 2.046 519 Q HA -0.132 4.208 4.340 -0.001 0.000 0.200 519 Q C 1.363 177.327 176.000 -0.060 0.000 0.975 519 Q CA 1.728 57.471 55.803 -0.101 0.000 0.836 519 Q CB 0.140 28.858 28.738 -0.033 0.000 0.896 519 Q HN 0.230 nan 8.270 nan 0.000 0.428 520 S N 0.661 116.350 115.700 -0.020 0.000 2.374 520 S HA -0.175 4.294 4.470 -0.001 0.000 0.227 520 S C 1.459 176.053 174.600 -0.009 0.000 1.037 520 S CA 1.452 59.646 58.200 -0.010 0.000 1.024 520 S CB -0.548 62.657 63.200 0.007 0.000 0.861 520 S HN 0.495 nan 8.310 nan 0.000 0.456 521 F N 2.542 122.405 119.950 -0.146 0.000 2.075 521 F HA -0.092 4.435 4.527 -0.001 0.000 0.297 521 F C 2.352 178.027 175.800 -0.210 0.000 1.113 521 F CA 1.095 58.995 58.000 -0.166 0.000 1.218 521 F CB -0.926 37.967 39.000 -0.179 0.000 0.984 521 F HN 0.164 nan 8.300 nan 0.000 0.472 522 A N 0.773 123.428 122.820 -0.275 0.000 1.883 522 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 522 A C 2.321 179.695 177.584 -0.350 0.000 1.186 522 A CA 2.045 53.814 52.037 -0.447 0.000 0.624 522 A CB -1.320 17.432 19.000 -0.413 0.000 0.822 522 A HN 0.516 nan 8.150 nan 0.000 0.444 523 L N -1.113 119.984 121.223 -0.211 0.000 1.994 523 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 523 L C 2.684 179.467 176.870 -0.146 0.000 1.071 523 L CA 1.965 56.723 54.840 -0.137 0.000 0.745 523 L CB -0.441 41.572 42.059 -0.076 0.000 0.892 523 L HN 0.521 nan 8.230 nan 0.000 0.431 524 E N -0.887 119.210 120.200 -0.171 0.000 2.110 524 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 524 E C 2.268 178.747 176.600 -0.202 0.000 0.988 524 E CA 0.935 57.245 56.400 -0.150 0.000 0.804 524 E CB 0.215 29.840 29.700 -0.126 0.000 0.745 524 E HN 0.397 nan 8.360 nan 0.000 0.458 525 Q N -0.041 119.533 119.800 -0.377 0.000 2.062 525 Q HA -0.066 4.274 4.340 -0.001 0.000 0.196 525 Q C 2.428 178.312 176.000 -0.194 0.000 0.967 525 Q CA 0.782 56.344 55.803 -0.401 0.000 0.832 525 Q CB -0.209 28.040 28.738 -0.816 0.000 0.899 525 Q HN 0.367 nan 8.270 nan 0.000 0.442 526 L N 0.823 121.935 121.223 -0.185 0.000 2.017 526 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 526 L C 2.629 179.589 176.870 0.151 0.000 1.073 526 L CA 1.336 56.208 54.840 0.054 0.000 0.745 526 L CB -0.518 41.583 42.059 0.070 0.000 0.894 526 L HN 0.215 nan 8.230 nan 0.000 0.432 527 K N 0.413 120.843 120.400 0.050 0.000 2.113 527 K HA -0.233 4.087 4.320 -0.001 0.000 0.208 527 K C 2.055 178.696 176.600 0.070 0.000 1.047 527 K CA 1.542 57.864 56.287 0.058 0.000 0.928 527 K CB -0.058 32.448 32.500 0.009 0.000 0.716 527 K HN 0.299 nan 8.250 nan 0.000 0.446 528 A N 1.240 124.081 122.820 0.035 0.000 1.872 528 A HA -0.155 4.165 4.320 -0.001 0.000 0.214 528 A C 2.030 179.649 177.584 0.057 0.000 1.187 528 A CA 1.743 53.797 52.037 0.030 0.000 0.614 528 A CB -0.462 18.535 19.000 -0.004 0.000 0.826 528 A HN 0.328 nan 8.150 nan 0.000 0.442 529 K N -0.142 120.295 120.400 0.062 0.000 2.057 529 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 529 K C 2.204 178.935 176.600 0.219 0.000 1.049 529 K CA 1.972 58.263 56.287 0.007 0.000 0.931 529 K CB -0.290 32.069 32.500 -0.236 0.000 0.714 529 K HN 0.566 nan 8.250 nan 0.000 0.440 530 Q N -0.150 119.903 119.800 0.421 0.000 2.224 530 Q HA -0.080 4.260 4.340 -0.001 0.000 0.203 530 Q C 1.370 177.485 176.000 0.192 0.000 0.970 530 Q CA 1.173 57.235 55.803 0.432 0.000 0.865 530 Q CB 0.173 29.087 28.738 0.293 0.000 0.922 530 Q HN 0.264 nan 8.270 nan 0.000 0.445 531 R N -0.691 119.890 120.500 0.134 0.000 2.317 531 R HA 0.074 4.414 4.340 -0.001 0.000 0.208 531 R C 1.674 178.015 176.300 0.068 0.000 0.914 531 R CA 0.350 56.498 56.100 0.080 0.000 1.060 531 R CB 0.342 30.675 30.300 0.055 0.000 1.015 531 R HN 0.009 nan 8.270 nan 0.000 0.498 532 K N 0.143 120.591 120.400 0.079 0.000 2.462 532 K HA 0.001 4.321 4.320 -0.001 0.000 0.201 532 K C -0.555 176.085 176.600 0.067 0.000 1.268 532 K CA 0.269 56.589 56.287 0.055 0.000 0.933 532 K CB 0.800 33.319 32.500 0.032 0.000 1.162 532 K HN -0.088 nan 8.250 nan 0.000 0.527 533 D N 1.141 121.604 120.400 0.105 0.000 2.453 533 D HA 0.220 4.859 4.640 -0.001 0.000 0.238 533 D C -2.176 174.231 176.300 0.179 0.000 1.088 533 D CA -2.442 51.634 54.000 0.127 0.000 0.854 533 D CB 2.038 42.911 40.800 0.121 0.000 1.076 533 D HN -0.097 nan 8.370 nan 0.000 0.533 534 P HA -0.010 nan 4.420 nan 0.000 0.221 534 P C 1.320 178.711 177.300 0.152 0.000 1.150 534 P CA 0.488 63.658 63.100 0.117 0.000 0.800 534 P CB 0.345 32.093 31.700 0.079 0.000 0.787 535 R N -1.147 119.475 120.500 0.202 0.000 2.083 535 R HA -0.169 4.170 4.340 -0.001 0.000 0.237 535 R C 2.049 178.596 176.300 0.411 0.000 1.137 535 R CA 1.507 57.782 56.100 0.292 0.000 0.951 535 R CB -1.102 29.382 30.300 0.306 0.000 0.851 535 R HN 0.083 nan 8.270 nan 0.000 0.434 536 F N -0.042 120.023 119.950 0.192 0.000 2.146 536 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 536 F C 2.291 178.100 175.800 0.015 0.000 1.096 536 F CA 1.294 59.239 58.000 -0.091 0.000 1.275 536 F CB -0.925 37.948 39.000 -0.212 0.000 1.008 536 F HN 0.153 nan 8.300 nan 0.000 0.480 537 C N 0.522 119.804 119.300 -0.029 0.000 2.429 537 C HA -0.030 4.429 4.460 -0.001 0.000 0.277 537 C C 3.078 177.999 174.990 -0.116 0.000 1.262 537 C CA 1.362 60.299 59.018 -0.134 0.000 1.733 537 C CB -1.811 25.927 27.740 -0.003 0.000 2.010 537 C HN 0.582 nan 8.230 nan 0.000 0.483 538 A N -0.301 122.514 122.820 -0.009 0.000 1.908 538 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 538 A C 1.999 179.567 177.584 -0.026 0.000 1.181 538 A CA 1.926 53.966 52.037 0.004 0.000 0.627 538 A CB -1.100 17.941 19.000 0.070 0.000 0.818 538 A HN 0.710 nan 8.150 nan 0.000 0.445 539 F N 0.985 120.849 119.950 -0.143 0.000 2.069 539 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 539 F C 2.215 177.856 175.800 -0.265 0.000 1.113 539 F CA 2.209 60.103 58.000 -0.176 0.000 1.214 539 F CB -0.564 38.308 39.000 -0.212 0.000 0.978 539 F HN 0.026 nan 8.300 nan 0.000 0.474 540 V N 0.508 120.065 119.914 -0.594 0.000 2.343 540 V HA -0.321 3.799 4.120 -0.001 0.000 0.247 540 V C 2.414 178.328 176.094 -0.300 0.000 1.051 540 V CA 2.258 64.270 62.300 -0.479 0.000 1.036 540 V CB -0.915 30.694 31.823 -0.356 0.000 0.654 540 V HN 0.437 nan 8.190 nan 0.000 0.451 541 Q N -0.563 119.100 119.800 -0.229 0.000 2.124 541 Q HA -0.248 4.092 4.340 -0.001 0.000 0.202 541 Q C 2.377 178.278 176.000 -0.165 0.000 0.977 541 Q CA 1.787 57.504 55.803 -0.144 0.000 0.850 541 Q CB -0.054 28.626 28.738 -0.097 0.000 0.901 541 Q HN 0.734 nan 8.270 nan 0.000 0.429 542 E N 0.025 120.090 120.200 -0.225 0.000 2.047 542 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 542 E C 1.915 178.334 176.600 -0.302 0.000 0.987 542 E CA 0.830 57.103 56.400 -0.212 0.000 0.799 542 E CB -0.042 29.549 29.700 -0.182 0.000 0.752 542 E HN 0.332 nan 8.360 nan 0.000 0.449 543 A N 1.184 123.680 122.820 -0.540 0.000 1.892 543 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 543 A C 1.941 179.316 177.584 -0.349 0.000 1.188 543 A CA 1.944 53.571 52.037 -0.684 0.000 0.631 543 A CB -0.629 17.574 19.000 -1.327 0.000 0.822 543 A HN 0.332 nan 8.150 nan 0.000 0.447 544 E N -0.068 120.039 120.200 -0.154 0.000 2.274 544 E HA -0.101 4.249 4.350 -0.001 0.000 0.194 544 E C 2.074 178.654 176.600 -0.033 0.000 0.996 544 E CA 0.988 57.392 56.400 0.006 0.000 0.840 544 E CB -0.095 29.636 29.700 0.052 0.000 0.772 544 E HN 0.809 nan 8.360 nan 0.000 0.491 545 S N 0.346 116.002 115.700 -0.074 0.000 2.561 545 S HA 0.028 4.498 4.470 -0.001 0.000 0.225 545 S C 0.860 175.430 174.600 -0.051 0.000 0.977 545 S CA -0.121 58.047 58.200 -0.054 0.000 0.926 545 S CB -0.027 63.137 63.200 -0.060 0.000 0.769 545 S HN 0.044 nan 8.310 nan 0.000 0.533 546 R N 2.067 122.526 120.500 -0.068 0.000 2.641 546 R HA 0.208 4.548 4.340 -0.001 0.000 0.269 546 R C -1.373 174.908 176.300 -0.031 0.000 1.074 546 R CA -1.461 54.602 56.100 -0.061 0.000 1.133 546 R CB -0.026 30.218 30.300 -0.094 0.000 1.029 546 R HN 0.182 nan 8.270 nan 0.000 0.488 547 P HA -0.139 nan 4.420 nan 0.000 0.217 547 P C 0.619 177.918 177.300 -0.002 0.000 1.150 547 P CA 1.330 64.423 63.100 -0.010 0.000 0.832 547 P CB 0.161 31.855 31.700 -0.009 0.000 0.787 548 R N -1.181 119.317 120.500 -0.003 0.000 2.280 548 R HA 0.002 4.341 4.340 -0.001 0.000 0.207 548 R C 1.703 178.018 176.300 0.026 0.000 1.043 548 R CA 0.585 56.691 56.100 0.010 0.000 1.006 548 R CB -0.593 29.713 30.300 0.010 0.000 0.885 548 R HN 0.211 nan 8.270 nan 0.000 0.467 549 C N 1.662 120.977 119.300 0.025 0.000 2.780 549 C HA 0.174 4.634 4.460 -0.001 0.000 0.287 549 C C 0.711 175.725 174.990 0.040 0.000 1.288 549 C CA -0.762 58.290 59.018 0.057 0.000 1.713 549 C CB -1.104 26.682 27.740 0.076 0.000 1.955 549 C HN 0.316 nan 8.230 nan 0.000 0.613 550 R N 0.892 121.405 120.500 0.022 0.000 2.638 550 R HA 0.093 4.433 4.340 -0.001 0.000 0.268 550 R C 1.009 177.320 176.300 0.019 0.000 1.006 550 R CA 0.537 56.646 56.100 0.016 0.000 1.088 550 R CB -0.022 30.285 30.300 0.011 0.000 0.950 550 R HN 0.455 nan 8.270 nan 0.000 0.419 551 R N 0.225 120.733 120.500 0.015 0.000 3.977 551 R HA -0.180 4.160 4.340 -0.001 0.000 0.428 551 R C -1.202 175.107 176.300 0.014 0.000 1.079 551 R CA 1.439 57.547 56.100 0.013 0.000 1.269 551 R CB -1.018 29.290 30.300 0.013 0.000 1.856 551 R HN 0.720 nan 8.270 nan 0.000 0.551 552 L N 0.885 122.120 121.223 0.020 0.000 2.401 552 L HA 0.523 4.862 4.340 -0.001 0.000 0.266 552 L C -0.347 176.531 176.870 0.013 0.000 0.991 552 L CA -0.784 54.066 54.840 0.017 0.000 0.818 552 L CB 2.193 44.272 42.059 0.034 0.000 1.321 552 L HN 0.084 nan 8.230 nan 0.000 0.413 553 Q N 1.319 121.108 119.800 -0.018 0.000 2.397 553 Q HA 0.251 4.590 4.340 -0.001 0.000 0.275 553 Q C 0.193 176.118 176.000 -0.124 0.000 1.090 553 Q CA -0.836 54.943 55.803 -0.040 0.000 0.809 553 Q CB 3.278 32.000 28.738 -0.027 0.000 1.362 553 Q HN 0.513 nan 8.270 nan 0.000 0.431 554 L N 3.742 124.834 121.223 -0.218 0.000 2.017 554 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 554 L C 2.072 178.827 176.870 -0.191 0.000 1.073 554 L CA 2.224 56.810 54.840 -0.423 0.000 0.745 554 L CB -0.404 41.340 42.059 -0.526 0.000 0.894 554 L HN 0.705 nan 8.230 nan 0.000 0.432 555 K N -1.927 118.412 120.400 -0.102 0.000 2.362 555 K HA -0.133 4.186 4.320 -0.001 0.000 0.200 555 K C 0.976 177.559 176.600 -0.029 0.000 1.046 555 K CA 1.598 57.856 56.287 -0.048 0.000 0.952 555 K CB -0.337 32.146 32.500 -0.029 0.000 0.753 555 K HN 0.321 nan 8.250 nan 0.000 0.466 556 D N 0.446 120.825 120.400 -0.035 0.000 2.366 556 D HA 0.103 4.742 4.640 -0.001 0.000 0.205 556 D C 1.730 178.030 176.300 0.001 0.000 1.022 556 D CA 0.525 54.518 54.000 -0.011 0.000 0.868 556 D CB 0.161 40.955 40.800 -0.011 0.000 0.953 556 D HN 0.262 nan 8.370 nan 0.000 0.514 557 M N 0.172 119.762 119.600 -0.018 0.000 2.236 557 M HA -0.023 4.456 4.480 -0.001 0.000 0.266 557 M C 1.866 178.217 176.300 0.085 0.000 1.070 557 M CA 0.802 56.105 55.300 0.004 0.000 1.137 557 M CB 0.197 32.768 32.600 -0.048 0.000 1.378 557 M HN -0.020 nan 8.290 nan 0.000 0.426 558 I N 0.570 121.209 120.570 0.114 0.000 2.226 558 I HA -0.141 4.028 4.170 -0.001 0.000 0.245 558 I C -0.605 175.655 176.117 0.238 0.000 1.100 558 I CA 1.426 62.866 61.300 0.232 0.000 1.374 558 I CB -2.826 35.248 38.000 0.122 0.000 1.057 558 I HN 0.178 nan 8.210 nan 0.000 0.413 559 P HA -0.004 nan 4.420 nan 0.000 0.233 559 P C 1.522 178.895 177.300 0.122 0.000 1.167 559 P CA 0.947 64.115 63.100 0.112 0.000 0.770 559 P CB -0.348 31.387 31.700 0.058 0.000 0.837 560 T N 0.162 114.790 114.554 0.124 0.000 2.720 560 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 560 T C 1.747 176.529 174.700 0.137 0.000 1.037 560 T CA 1.769 63.935 62.100 0.110 0.000 1.144 560 T CB -0.586 68.350 68.868 0.114 0.000 0.864 560 T HN 0.196 nan 8.240 nan 0.000 0.444 561 E N 1.040 121.345 120.200 0.176 0.000 2.058 561 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 561 E C 2.098 178.779 176.600 0.136 0.000 0.997 561 E CA 1.186 57.687 56.400 0.168 0.000 0.801 561 E CB -0.459 29.305 29.700 0.106 0.000 0.746 561 E HN 0.342 nan 8.360 nan 0.000 0.450 562 M N 0.685 120.373 119.600 0.147 0.000 2.088 562 M HA -0.279 4.201 4.480 -0.001 0.000 0.256 562 M C 1.971 178.300 176.300 0.049 0.000 1.071 562 M CA 2.064 57.424 55.300 0.101 0.000 1.097 562 M CB -0.487 32.166 32.600 0.088 0.000 1.315 562 M HN 0.194 nan 8.290 nan 0.000 0.406 563 Q N -1.072 118.745 119.800 0.028 0.000 2.135 563 Q HA -0.237 4.103 4.340 -0.001 0.000 0.204 563 Q C 2.243 178.190 176.000 -0.088 0.000 0.981 563 Q CA 1.843 57.635 55.803 -0.019 0.000 0.856 563 Q CB -0.401 28.328 28.738 -0.015 0.000 0.902 563 Q HN 0.464 nan 8.270 nan 0.000 0.425 564 R N 1.047 121.463 120.500 -0.140 0.000 2.092 564 R HA -0.070 4.269 4.340 -0.001 0.000 0.231 564 R C 1.902 178.001 176.300 -0.335 0.000 1.119 564 R CA 1.155 57.044 56.100 -0.351 0.000 0.970 564 R CB -0.324 29.652 30.300 -0.540 0.000 0.864 564 R HN 0.240 nan 8.270 nan 0.000 0.440 565 L N -0.378 120.820 121.223 -0.040 0.000 2.201 565 L HA -0.113 4.226 4.340 -0.001 0.000 0.212 565 L C 1.899 178.790 176.870 0.036 0.000 1.105 565 L CA 1.653 56.571 54.840 0.131 0.000 0.775 565 L CB -0.615 41.569 42.059 0.209 0.000 0.913 565 L HN 0.275 nan 8.230 nan 0.000 0.440 566 T N -0.816 113.724 114.554 -0.024 0.000 2.867 566 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 566 T C 1.912 176.572 174.700 -0.067 0.000 1.057 566 T CA 1.096 63.177 62.100 -0.031 0.000 1.136 566 T CB -0.032 68.818 68.868 -0.031 0.000 0.874 566 T HN 0.278 nan 8.240 nan 0.000 0.466 567 K N -0.034 120.279 120.400 -0.145 0.000 2.103 567 K HA 0.017 4.337 4.320 -0.001 0.000 0.204 567 K C 2.014 178.543 176.600 -0.118 0.000 1.052 567 K CA 0.827 57.021 56.287 -0.156 0.000 0.945 567 K CB -0.268 32.101 32.500 -0.218 0.000 0.722 567 K HN 0.263 nan 8.250 nan 0.000 0.443 568 Y N 0.656 120.913 120.300 -0.072 0.000 2.069 568 Y HA -0.210 4.340 4.550 -0.001 0.000 0.278 568 Y C -0.766 175.041 175.900 -0.156 0.000 1.175 568 Y CA 1.289 59.303 58.100 -0.145 0.000 1.134 568 Y CB -1.693 36.579 38.460 -0.312 0.000 0.965 568 Y HN 0.144 nan 8.280 nan 0.000 0.498 569 P HA -0.111 nan 4.420 nan 0.000 0.221 569 P C 1.575 178.865 177.300 -0.017 0.000 1.150 569 P CA 1.081 64.165 63.100 -0.027 0.000 0.800 569 P CB -0.004 31.680 31.700 -0.028 0.000 0.787 570 L N -1.767 119.447 121.223 -0.014 0.000 2.093 570 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 570 L C 2.124 178.989 176.870 -0.007 0.000 1.085 570 L CA 1.686 56.516 54.840 -0.016 0.000 0.755 570 L CB -1.224 40.820 42.059 -0.024 0.000 0.904 570 L HN -0.071 nan 8.230 nan 0.000 0.435 571 L N -1.749 119.478 121.223 0.007 0.000 2.127 571 L HA -0.092 4.248 4.340 -0.001 0.000 0.203 571 L C 2.186 179.072 176.870 0.026 0.000 1.080 571 L CA 1.295 56.148 54.840 0.023 0.000 0.768 571 L CB -0.479 41.613 42.059 0.056 0.000 0.924 571 L HN 0.113 nan 8.230 nan 0.000 0.444 572 L N -0.986 120.252 121.223 0.026 0.000 2.005 572 L HA -0.250 4.090 4.340 -0.001 0.000 0.207 572 L C 2.542 179.408 176.870 -0.006 0.000 1.072 572 L CA 1.619 56.464 54.840 0.009 0.000 0.744 572 L CB -0.806 41.237 42.059 -0.028 0.000 0.895 572 L HN 0.434 nan 8.230 nan 0.000 0.433 573 Q N -0.045 119.747 119.800 -0.014 0.000 2.082 573 Q HA -0.308 4.031 4.340 -0.001 0.000 0.211 573 Q C 2.345 178.338 176.000 -0.013 0.000 1.002 573 Q CA 2.813 58.607 55.803 -0.015 0.000 0.868 573 Q CB -0.160 28.568 28.738 -0.016 0.000 0.931 573 Q HN 0.335 nan 8.270 nan 0.000 0.414 574 S N -0.339 115.354 115.700 -0.011 0.000 2.348 574 S HA -0.150 4.320 4.470 -0.001 0.000 0.221 574 S C 1.896 176.484 174.600 -0.020 0.000 1.033 574 S CA 1.412 59.603 58.200 -0.015 0.000 1.010 574 S CB -0.375 62.816 63.200 -0.015 0.000 0.891 574 S HN 0.468 nan 8.310 nan 0.000 0.442 575 I N 1.316 121.875 120.570 -0.017 0.000 2.118 575 I HA -0.207 3.962 4.170 -0.001 0.000 0.241 575 I C 2.609 178.713 176.117 -0.022 0.000 1.070 575 I CA 1.364 62.650 61.300 -0.024 0.000 1.327 575 I CB -0.923 37.069 38.000 -0.013 0.000 1.034 575 I HN 0.453 nan 8.210 nan 0.000 0.405 576 G N -0.301 108.491 108.800 -0.013 0.000 2.553 576 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.218 576 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.218 576 G C 1.487 176.379 174.900 -0.014 0.000 1.195 576 G CA 0.852 45.945 45.100 -0.012 0.000 0.779 576 G HN 0.435 nan 8.290 nan 0.000 0.577 577 Q N -0.125 119.666 119.800 -0.014 0.000 2.389 577 Q HA -0.116 4.224 4.340 -0.001 0.000 0.213 577 Q C 1.464 177.454 176.000 -0.015 0.000 0.989 577 Q CA 1.246 57.041 55.803 -0.014 0.000 0.891 577 Q CB 0.003 28.733 28.738 -0.013 0.000 0.923 577 Q HN 0.428 nan 8.270 nan 0.000 0.455 578 N N -1.168 117.520 118.700 -0.021 0.000 2.159 578 N HA 0.048 4.788 4.740 -0.001 0.000 0.217 578 N C -0.584 174.910 175.510 -0.027 0.000 1.223 578 N CA 0.196 53.230 53.050 -0.026 0.000 0.896 578 N CB 1.066 39.530 38.487 -0.038 0.000 1.064 578 N HN -0.018 nan 8.380 nan 0.000 0.518 579 T N 1.971 116.511 114.554 -0.023 0.000 2.901 579 T HA 0.056 4.406 4.350 -0.001 0.000 0.301 579 T C 1.441 176.133 174.700 -0.013 0.000 1.012 579 T CA -0.060 62.028 62.100 -0.020 0.000 1.135 579 T CB 1.489 70.347 68.868 -0.016 0.000 0.936 579 T HN 0.222 nan 8.240 nan 0.000 0.539 580 E N 1.850 122.044 120.200 -0.010 0.000 2.134 580 E HA 0.042 4.392 4.350 -0.001 0.000 0.194 580 E C 0.638 177.236 176.600 -0.003 0.000 0.937 580 E CA 0.281 56.677 56.400 -0.005 0.000 0.874 580 E CB -0.392 29.306 29.700 -0.003 0.000 0.853 580 E HN 0.517 nan 8.360 nan 0.000 0.471 581 E N 3.085 123.284 120.200 -0.002 0.000 2.292 581 E HA 0.048 4.398 4.350 -0.001 0.000 0.265 581 E C -1.647 174.952 176.600 -0.001 0.000 1.093 581 E CA -1.778 54.622 56.400 -0.000 0.000 0.922 581 E CB 0.927 30.628 29.700 0.001 0.000 1.001 581 E HN -0.142 nan 8.360 nan 0.000 0.444 582 P HA -0.282 nan 4.420 nan 0.000 0.222 582 P C 1.307 178.607 177.300 -0.001 0.000 1.147 582 P CA 2.902 66.002 63.100 -0.001 0.000 0.958 582 P CB -0.055 31.645 31.700 0.000 0.000 0.788 583 T N -3.636 110.918 114.554 -0.000 0.000 2.942 583 T HA -0.077 4.272 4.350 -0.001 0.000 0.265 583 T C 1.759 176.459 174.700 0.000 0.000 1.062 583 T CA 1.146 63.246 62.100 0.000 0.000 1.139 583 T CB -0.718 68.150 68.868 0.000 0.000 0.883 583 T HN 0.104 nan 8.240 nan 0.000 0.468 584 E N 2.407 122.607 120.200 0.000 0.000 2.049 584 E HA -0.224 4.125 4.350 -0.001 0.000 0.198 584 E C 2.396 178.997 176.600 0.001 0.000 1.007 584 E CA 1.674 58.074 56.400 0.001 0.000 0.809 584 E CB -0.499 29.200 29.700 -0.000 0.000 0.749 584 E HN 0.591 nan 8.360 nan 0.000 0.450 585 R N 0.391 120.890 120.500 -0.001 0.000 2.096 585 R HA -0.244 4.096 4.340 -0.001 0.000 0.240 585 R C 2.409 178.708 176.300 -0.001 0.000 1.139 585 R CA 2.065 58.164 56.100 -0.003 0.000 0.952 585 R CB -0.455 29.842 30.300 -0.004 0.000 0.854 585 R HN 0.387 nan 8.270 nan 0.000 0.436 586 E N 0.267 120.466 120.200 -0.001 0.000 2.118 586 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 586 E C 1.754 178.354 176.600 0.001 0.000 0.992 586 E CA 1.572 57.972 56.400 -0.000 0.000 0.804 586 E CB 0.160 29.860 29.700 -0.000 0.000 0.741 586 E HN 0.380 nan 8.360 nan 0.000 0.458 587 K N -0.054 120.348 120.400 0.003 0.000 1.987 587 K HA -0.180 4.140 4.320 -0.001 0.000 0.216 587 K C 2.186 178.791 176.600 0.009 0.000 1.051 587 K CA 1.731 58.022 56.287 0.007 0.000 0.942 587 K CB -0.447 32.058 32.500 0.009 0.000 0.722 587 K HN 0.038 nan 8.250 nan 0.000 0.444 588 V N 1.900 121.820 119.914 0.010 0.000 2.282 588 V HA -0.288 3.832 4.120 -0.001 0.000 0.249 588 V C 2.173 178.266 176.094 -0.000 0.000 1.057 588 V CA 1.911 64.217 62.300 0.011 0.000 1.032 588 V CB -0.486 31.343 31.823 0.009 0.000 0.645 588 V HN 0.368 nan 8.190 nan 0.000 0.447 589 E N -0.205 119.993 120.200 -0.004 0.000 2.130 589 E HA -0.270 4.080 4.350 -0.001 0.000 0.196 589 E C 2.074 178.667 176.600 -0.012 0.000 0.998 589 E CA 1.886 58.281 56.400 -0.009 0.000 0.806 589 E CB -0.200 29.496 29.700 -0.006 0.000 0.738 589 E HN 0.741 nan 8.360 nan 0.000 0.459 590 L N -1.950 119.269 121.223 -0.006 0.000 2.209 590 L HA 0.231 4.571 4.340 -0.001 0.000 0.207 590 L C 2.241 179.105 176.870 -0.010 0.000 1.094 590 L CA 1.422 56.259 54.840 -0.006 0.000 0.790 590 L CB -0.488 41.571 42.059 -0.001 0.000 0.932 590 L HN -0.074 nan 8.230 nan 0.000 0.447 591 A N 0.980 123.799 122.820 -0.002 0.000 1.892 591 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 591 A C 2.560 180.091 177.584 -0.088 0.000 1.188 591 A CA 2.320 54.355 52.037 -0.003 0.000 0.631 591 A CB -1.305 17.725 19.000 0.050 0.000 0.822 591 A HN 0.643 nan 8.150 nan 0.000 0.447 592 A N -0.961 121.817 122.820 -0.070 0.000 2.024 592 A HA -0.144 4.175 4.320 -0.001 0.000 0.220 592 A C 1.943 179.483 177.584 -0.074 0.000 1.164 592 A CA 2.176 54.161 52.037 -0.085 0.000 0.643 592 A CB -0.384 18.588 19.000 -0.046 0.000 0.806 592 A HN 0.527 nan 8.150 nan 0.000 0.451 593 E N -0.672 119.499 120.200 -0.049 0.000 2.112 593 E HA -0.069 4.281 4.350 -0.001 0.000 0.190 593 E C 1.900 178.478 176.600 -0.036 0.000 0.979 593 E CA 1.177 57.559 56.400 -0.030 0.000 0.814 593 E CB -0.572 29.122 29.700 -0.011 0.000 0.762 593 E HN 0.608 nan 8.360 nan 0.000 0.460 594 C N -0.305 118.965 119.300 -0.051 0.000 2.413 594 C HA -0.173 4.287 4.460 -0.001 0.000 0.276 594 C C 2.804 177.747 174.990 -0.078 0.000 1.236 594 C CA 0.743 59.738 59.018 -0.039 0.000 1.735 594 C CB -1.157 26.576 27.740 -0.011 0.000 2.031 594 C HN 0.546 nan 8.230 nan 0.000 0.474 595 C N 0.346 119.517 119.300 -0.215 0.000 2.413 595 C HA -0.138 4.321 4.460 -0.001 0.000 0.276 595 C C 2.849 177.798 174.990 -0.069 0.000 1.236 595 C CA 0.962 59.825 59.018 -0.258 0.000 1.735 595 C CB -1.398 26.054 27.740 -0.479 0.000 2.031 595 C HN 0.583 nan 8.230 nan 0.000 0.474 596 R N 0.535 121.006 120.500 -0.048 0.000 2.117 596 R HA -0.192 4.148 4.340 -0.001 0.000 0.243 596 R C 2.069 178.414 176.300 0.076 0.000 1.143 596 R CA 1.791 57.897 56.100 0.010 0.000 0.968 596 R CB -0.286 30.017 30.300 0.004 0.000 0.863 596 R HN 0.667 nan 8.270 nan 0.000 0.444 597 E N 0.038 120.281 120.200 0.071 0.000 2.072 597 E HA -0.120 4.230 4.350 -0.001 0.000 0.190 597 E C 1.955 178.645 176.600 0.150 0.000 0.982 597 E CA 0.864 57.333 56.400 0.115 0.000 0.803 597 E CB 0.015 29.754 29.700 0.065 0.000 0.755 597 E HN 0.273 nan 8.360 nan 0.000 0.453 598 I N 0.710 121.347 120.570 0.111 0.000 2.076 598 I HA -0.296 3.874 4.170 -0.001 0.000 0.237 598 I C 2.384 178.611 176.117 0.183 0.000 1.059 598 I CA 0.714 62.101 61.300 0.146 0.000 1.317 598 I CB -0.252 37.844 38.000 0.160 0.000 1.037 598 I HN 0.166 nan 8.210 nan 0.000 0.398 599 L N 0.434 121.747 121.223 0.149 0.000 2.051 599 L HA -0.329 4.011 4.340 -0.001 0.000 0.214 599 L C 2.655 179.627 176.870 0.170 0.000 1.076 599 L CA 2.102 57.023 54.840 0.136 0.000 0.758 599 L CB -1.057 41.052 42.059 0.083 0.000 0.890 599 L HN 0.346 nan 8.230 nan 0.000 0.433 600 H N -1.589 117.520 119.070 0.065 0.000 2.353 600 H HA -0.189 4.367 4.556 -0.001 0.000 0.300 600 H C 2.302 177.661 175.328 0.052 0.000 1.090 600 H CA 2.181 58.256 56.048 0.046 0.000 1.327 600 H CB -0.232 29.553 29.762 0.039 0.000 1.383 600 H HN 0.544 nan 8.280 nan 0.000 0.508 601 H N 0.033 119.189 119.070 0.143 0.000 2.299 601 H HA -0.066 4.489 4.556 -0.000 0.000 0.302 601 H C 2.410 177.774 175.328 0.060 0.000 1.078 601 H CA 1.839 57.910 56.048 0.040 0.000 1.323 601 H CB -0.145 29.624 29.762 0.013 0.000 1.381 601 H HN 0.205 nan 8.280 nan 0.000 0.498 602 V N 1.870 121.940 119.914 0.261 0.000 2.490 602 V HA -0.231 3.889 4.120 -0.001 0.000 0.250 602 V C 2.369 178.521 176.094 0.098 0.000 1.061 602 V CA 1.610 64.015 62.300 0.175 0.000 1.064 602 V CB -0.480 31.430 31.823 0.146 0.000 0.670 602 V HN 0.460 nan 8.190 nan 0.000 0.461 603 N N -0.026 118.733 118.700 0.099 0.000 2.120 603 N HA -0.212 4.527 4.740 -0.001 0.000 0.188 603 N C 1.938 177.468 175.510 0.034 0.000 1.024 603 N CA 1.674 54.761 53.050 0.061 0.000 0.852 603 N CB -0.214 38.303 38.487 0.050 0.000 1.003 603 N HN 0.558 nan 8.380 nan 0.000 0.424 604 Q N 0.623 120.439 119.800 0.027 0.000 2.079 604 Q HA 0.102 4.442 4.340 -0.001 0.000 0.200 604 Q C 1.915 177.881 176.000 -0.058 0.000 0.974 604 Q CA 1.550 57.335 55.803 -0.029 0.000 0.840 604 Q CB -0.372 28.319 28.738 -0.080 0.000 0.898 604 Q HN 0.333 nan 8.270 nan 0.000 0.430 605 A N -0.415 122.363 122.820 -0.070 0.000 1.958 605 A HA -0.231 4.088 4.320 -0.001 0.000 0.221 605 A C 2.241 179.815 177.584 -0.018 0.000 1.178 605 A CA 1.931 53.950 52.037 -0.030 0.000 0.642 605 A CB -1.038 17.991 19.000 0.048 0.000 0.816 605 A HN 0.308 nan 8.150 nan 0.000 0.453 606 V N -0.253 119.658 119.914 -0.004 0.000 2.270 606 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 606 V C 2.634 178.718 176.094 -0.017 0.000 1.043 606 V CA 2.088 64.383 62.300 -0.008 0.000 1.014 606 V CB -0.699 31.129 31.823 0.007 0.000 0.645 606 V HN 0.641 nan 8.190 nan 0.000 0.447 607 R N -0.195 120.297 120.500 -0.014 0.000 2.193 607 R HA -0.196 4.143 4.340 -0.001 0.000 0.229 607 R C 1.772 178.058 176.300 -0.023 0.000 1.110 607 R CA 1.799 57.890 56.100 -0.015 0.000 0.988 607 R CB -0.289 30.005 30.300 -0.010 0.000 0.871 607 R HN 0.596 nan 8.270 nan 0.000 0.458 608 D N -0.217 120.164 120.400 -0.031 0.000 2.103 608 D HA -0.147 4.493 4.640 -0.001 0.000 0.199 608 D C 1.682 177.955 176.300 -0.045 0.000 0.978 608 D CA 1.233 55.211 54.000 -0.036 0.000 0.829 608 D CB 0.068 40.842 40.800 -0.042 0.000 0.981 608 D HN 0.064 nan 8.370 nan 0.000 0.464 609 M N 0.381 119.948 119.600 -0.054 0.000 2.081 609 M HA -0.064 4.416 4.480 -0.001 0.000 0.261 609 M C 1.762 178.017 176.300 -0.076 0.000 1.075 609 M CA 1.477 56.729 55.300 -0.080 0.000 1.133 609 M CB -0.176 32.367 32.600 -0.096 0.000 1.330 609 M HN -0.182 nan 8.290 nan 0.000 0.414 610 E N -0.060 120.107 120.200 -0.054 0.000 2.301 610 E HA -0.248 4.101 4.350 -0.001 0.000 0.202 610 E C 1.073 177.648 176.600 -0.042 0.000 1.017 610 E CA 1.717 58.092 56.400 -0.041 0.000 0.831 610 E CB -0.038 29.649 29.700 -0.022 0.000 0.742 610 E HN 0.530 nan 8.360 nan 0.000 0.491 611 D N -1.399 118.978 120.400 -0.039 0.000 2.394 611 D HA 0.032 4.671 4.640 -0.001 0.000 0.226 611 D C 1.665 177.942 176.300 -0.038 0.000 0.990 611 D CA 0.049 54.035 54.000 -0.025 0.000 0.902 611 D CB 0.022 40.819 40.800 -0.004 0.000 1.038 611 D HN 0.174 nan 8.370 nan 0.000 0.499 612 L N 0.452 121.643 121.223 -0.054 0.000 2.093 612 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 612 L C 2.085 178.900 176.870 -0.090 0.000 1.085 612 L CA 0.940 55.744 54.840 -0.060 0.000 0.755 612 L CB -0.011 42.007 42.059 -0.068 0.000 0.904 612 L HN -0.020 nan 8.230 nan 0.000 0.435 613 L N -0.693 120.458 121.223 -0.121 0.000 2.072 613 L HA -0.173 4.166 4.340 -0.001 0.000 0.205 613 L C 2.727 179.493 176.870 -0.173 0.000 1.079 613 L CA 1.090 55.839 54.840 -0.152 0.000 0.752 613 L CB -0.576 41.381 42.059 -0.169 0.000 0.906 613 L HN 0.250 nan 8.230 nan 0.000 0.436 614 R N 0.441 120.834 120.500 -0.177 0.000 2.211 614 R HA -0.176 4.164 4.340 -0.001 0.000 0.240 614 R C 2.104 178.105 176.300 -0.498 0.000 1.144 614 R CA 1.245 57.156 56.100 -0.316 0.000 0.992 614 R CB -0.071 30.119 30.300 -0.183 0.000 0.869 614 R HN 0.371 nan 8.270 nan 0.000 0.462 615 L N -0.394 120.711 121.223 -0.197 0.000 2.168 615 L HA -0.024 4.315 4.340 -0.001 0.000 0.203 615 L C 2.284 179.118 176.870 -0.060 0.000 1.078 615 L CA 0.857 55.670 54.840 -0.045 0.000 0.780 615 L CB -0.257 41.832 42.059 0.050 0.000 0.939 615 L HN 0.042 nan 8.230 nan 0.000 0.451 616 K N 0.126 120.475 120.400 -0.085 0.000 2.160 616 K HA -0.272 4.048 4.320 -0.001 0.000 0.206 616 K C 1.596 178.152 176.600 -0.073 0.000 1.047 616 K CA 1.978 58.227 56.287 -0.064 0.000 0.930 616 K CB -0.128 32.323 32.500 -0.081 0.000 0.720 616 K HN 0.205 nan 8.250 nan 0.000 0.450 617 D N -0.773 119.529 120.400 -0.163 0.000 2.194 617 D HA -0.117 4.523 4.640 -0.001 0.000 0.204 617 D C 1.339 177.566 176.300 -0.122 0.000 0.964 617 D CA 0.975 54.868 54.000 -0.179 0.000 0.846 617 D CB 0.159 40.786 40.800 -0.288 0.000 0.962 617 D HN 0.172 nan 8.370 nan 0.000 0.490 618 Y N -0.034 120.266 120.300 -0.001 0.000 2.337 618 Y HA 0.052 4.602 4.550 0.001 0.000 0.293 618 Y C 2.297 178.201 175.900 0.007 0.000 1.123 618 Y CA 0.469 58.571 58.100 0.004 0.000 1.201 618 Y CB -0.839 37.631 38.460 0.016 0.000 1.011 618 Y HN -0.005 nan 8.280 nan 0.000 0.545 619 Q N 1.046 120.921 119.800 0.125 0.000 2.084 619 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 619 Q C 2.366 178.400 176.000 0.056 0.000 0.978 619 Q CA 1.641 57.492 55.803 0.079 0.000 0.844 619 Q CB -0.261 28.505 28.738 0.048 0.000 0.898 619 Q HN 0.374 nan 8.270 nan 0.000 0.426 620 R N -0.620 119.904 120.500 0.040 0.000 2.092 620 R HA -0.003 4.337 4.340 -0.001 0.000 0.231 620 R C 1.915 178.236 176.300 0.036 0.000 1.119 620 R CA 1.206 57.322 56.100 0.027 0.000 0.970 620 R CB 0.077 30.384 30.300 0.012 0.000 0.864 620 R HN 0.146 nan 8.270 nan 0.000 0.440 621 R N -0.341 120.193 120.500 0.057 0.000 2.246 621 R HA 0.060 4.399 4.340 -0.001 0.000 0.199 621 R C 0.103 176.436 176.300 0.056 0.000 0.984 621 R CA -0.202 55.934 56.100 0.061 0.000 1.015 621 R CB 0.052 30.405 30.300 0.089 0.000 0.930 621 R HN 0.015 nan 8.270 nan 0.000 0.475 622 L N 1.562 122.821 121.223 0.060 0.000 2.483 622 L HA -0.005 4.334 4.340 -0.001 0.000 0.276 622 L C -0.062 176.820 176.870 0.020 0.000 1.213 622 L CA 0.841 55.709 54.840 0.045 0.000 0.843 622 L CB 0.551 42.640 42.059 0.050 0.000 1.107 622 L HN -0.017 nan 8.230 nan 0.000 0.487 623 D N 3.993 124.396 120.400 0.005 0.000 2.481 623 D HA 0.231 4.871 4.640 -0.001 0.000 0.246 623 D C -0.130 176.144 176.300 -0.043 0.000 1.109 623 D CA -0.309 53.673 54.000 -0.031 0.000 0.845 623 D CB 1.088 41.855 40.800 -0.056 0.000 1.160 623 D HN 0.485 nan 8.370 nan 0.000 0.534 624 L N 2.961 124.158 121.223 -0.043 0.000 2.857 624 L HA 0.057 4.397 4.340 -0.001 0.000 0.249 624 L C 2.129 178.972 176.870 -0.046 0.000 1.172 624 L CA -0.085 54.743 54.840 -0.020 0.000 0.980 624 L CB 0.269 42.334 42.059 0.010 0.000 1.299 624 L HN 0.324 nan 8.230 nan 0.000 0.535 625 S N -1.940 113.681 115.700 -0.132 0.000 2.447 625 S HA -0.165 4.305 4.470 -0.001 0.000 0.233 625 S C 1.565 176.095 174.600 -0.116 0.000 1.006 625 S CA 0.912 59.024 58.200 -0.147 0.000 0.957 625 S CB -0.404 62.668 63.200 -0.213 0.000 0.773 625 S HN 0.552 nan 8.310 nan 0.000 0.507 626 H N 1.242 120.312 119.070 0.001 0.000 2.343 626 H HA 0.254 4.811 4.556 0.001 0.000 0.303 626 H C 2.079 177.407 175.328 0.000 0.000 1.068 626 H CA 1.234 57.277 56.048 -0.008 0.000 1.359 626 H CB -0.160 29.589 29.762 -0.021 0.000 1.402 626 H HN 0.234 nan 8.280 nan 0.000 0.515 627 L N 0.410 121.709 121.223 0.126 0.000 2.042 627 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 627 L C 2.543 179.453 176.870 0.067 0.000 1.076 627 L CA 1.250 56.145 54.840 0.092 0.000 0.749 627 L CB -0.448 41.669 42.059 0.097 0.000 0.893 627 L HN 0.248 nan 8.230 nan 0.000 0.432 628 R N -0.075 120.453 120.500 0.046 0.000 2.094 628 R HA -0.177 4.163 4.340 -0.001 0.000 0.239 628 R C 1.967 178.284 176.300 0.028 0.000 1.137 628 R CA 1.322 57.440 56.100 0.029 0.000 0.943 628 R CB -0.279 30.028 30.300 0.011 0.000 0.850 628 R HN 0.374 nan 8.270 nan 0.000 0.433 629 Q N 0.417 120.240 119.800 0.038 0.000 2.373 629 Q HA 0.091 4.431 4.340 -0.001 0.000 0.206 629 Q C -0.022 175.998 176.000 0.032 0.000 0.942 629 Q CA 0.177 56.001 55.803 0.035 0.000 0.953 629 Q CB 0.548 29.313 28.738 0.046 0.000 1.022 629 Q HN 0.024 nan 8.270 nan 0.000 0.502 630 S N 0.262 115.981 115.700 0.032 0.000 2.525 630 S HA 0.208 4.678 4.470 -0.001 0.000 0.278 630 S C 0.895 175.498 174.600 0.005 0.000 1.234 630 S CA -0.415 57.796 58.200 0.019 0.000 1.058 630 S CB 0.801 64.017 63.200 0.027 0.000 0.983 630 S HN 0.304 nan 8.310 nan 0.000 0.495 631 S N 2.523 118.219 115.700 -0.006 0.000 2.634 631 S HA 0.133 4.602 4.470 -0.001 0.000 0.221 631 S C 0.015 174.601 174.600 -0.024 0.000 0.952 631 S CA -0.496 57.696 58.200 -0.014 0.000 0.930 631 S CB -0.200 62.991 63.200 -0.014 0.000 0.780 631 S HN 0.712 nan 8.310 nan 0.000 0.498 632 D N 3.213 123.598 120.400 -0.025 0.000 2.343 632 D HA 0.261 4.901 4.640 -0.001 0.000 0.255 632 D C -1.395 174.871 176.300 -0.057 0.000 1.187 632 D CA -2.101 51.873 54.000 -0.043 0.000 0.875 632 D CB 1.427 42.202 40.800 -0.043 0.000 1.136 632 D HN 0.041 nan 8.370 nan 0.000 0.469 633 P HA -0.077 nan 4.420 nan 0.000 0.222 633 P C 1.273 178.497 177.300 -0.127 0.000 1.153 633 P CA 0.628 63.674 63.100 -0.091 0.000 0.798 633 P CB 0.076 31.725 31.700 -0.085 0.000 0.796 634 M N -1.128 118.359 119.600 -0.189 0.000 2.700 634 M HA 0.021 4.501 4.480 -0.001 0.000 0.249 634 M C 1.207 177.497 176.300 -0.017 0.000 1.082 634 M CA 1.018 56.176 55.300 -0.237 0.000 1.077 634 M CB -1.141 31.153 32.600 -0.509 0.000 1.477 634 M HN 0.046 nan 8.290 nan 0.000 0.529 635 L N -1.072 120.160 121.223 0.015 0.000 3.184 635 L HA 0.118 4.458 4.340 -0.001 0.000 0.283 635 L C 1.892 178.790 176.870 0.046 0.000 1.218 635 L CA -0.082 54.866 54.840 0.180 0.000 1.028 635 L CB -0.015 42.126 42.059 0.137 0.000 1.400 635 L HN 0.206 nan 8.230 nan 0.000 0.591 636 S N -0.349 115.298 115.700 -0.088 0.000 2.383 636 S HA -0.160 4.309 4.470 -0.001 0.000 0.227 636 S C 1.553 176.023 174.600 -0.218 0.000 1.026 636 S CA 1.105 59.233 58.200 -0.119 0.000 0.981 636 S CB -0.133 63.001 63.200 -0.110 0.000 0.818 636 S HN 0.417 nan 8.310 nan 0.000 0.472 637 E N 1.083 120.995 120.200 -0.480 0.000 2.204 637 E HA 0.072 4.421 4.350 -0.001 0.000 0.194 637 E C -0.299 175.998 176.600 -0.505 0.000 0.989 637 E CA 0.537 56.567 56.400 -0.616 0.000 0.824 637 E CB -0.340 28.816 29.700 -0.907 0.000 0.756 637 E HN 0.687 nan 8.360 nan 0.000 0.477 638 F N 0.818 120.762 119.950 -0.010 0.000 2.359 638 F HA 0.359 4.886 4.527 -0.001 0.000 0.355 638 F C 1.159 176.957 175.800 -0.003 0.000 1.132 638 F CA -0.468 57.530 58.000 -0.004 0.000 1.246 638 F CB 0.605 39.601 39.000 -0.007 0.000 1.569 638 F HN -0.221 nan 8.300 nan 0.000 0.561 639 K N 0.300 120.767 120.400 0.112 0.000 2.403 639 K HA 0.143 4.463 4.320 -0.001 0.000 0.199 639 K C -0.023 176.608 176.600 0.052 0.000 1.199 639 K CA 0.182 56.510 56.287 0.067 0.000 0.924 639 K CB 0.196 32.710 32.500 0.023 0.000 1.137 639 K HN 0.365 nan 8.250 nan 0.000 0.510 640 N N 0.914 119.642 118.700 0.047 0.000 2.688 640 N HA -0.189 4.551 4.740 -0.001 0.000 0.261 640 N C -1.149 174.412 175.510 0.085 0.000 1.116 640 N CA 0.432 53.511 53.050 0.049 0.000 0.689 640 N CB -1.416 37.086 38.487 0.025 0.000 0.882 640 N HN 0.171 nan 8.380 nan 0.000 0.554 641 L N 0.271 121.549 121.223 0.090 0.000 2.464 641 L HA 0.660 5.000 4.340 -0.001 0.000 0.266 641 L C -1.392 175.527 176.870 0.083 0.000 0.965 641 L CA -0.407 54.505 54.840 0.121 0.000 0.833 641 L CB 2.107 44.255 42.059 0.148 0.000 1.296 641 L HN 0.101 nan 8.230 nan 0.000 0.405 642 D N 4.419 124.869 120.400 0.083 0.000 2.386 642 D HA 0.306 4.946 4.640 -0.001 0.000 0.247 642 D C 0.508 176.847 176.300 0.065 0.000 1.336 642 D CA -0.169 53.868 54.000 0.062 0.000 0.976 642 D CB 1.206 42.036 40.800 0.049 0.000 1.257 642 D HN 0.658 nan 8.370 nan 0.000 0.570 643 I N 0.616 121.225 120.570 0.065 0.000 3.793 643 I HA 0.093 4.263 4.170 -0.001 0.000 0.315 643 I C 1.740 177.894 176.117 0.060 0.000 1.275 643 I CA 0.132 61.474 61.300 0.069 0.000 1.214 643 I CB -0.031 38.015 38.000 0.077 0.000 1.018 643 I HN 0.176 nan 8.210 nan 0.000 0.439 644 T N -1.477 113.105 114.554 0.046 0.000 3.007 644 T HA 0.016 4.366 4.350 -0.001 0.000 0.270 644 T C 1.585 176.298 174.700 0.022 0.000 1.107 644 T CA 1.021 63.137 62.100 0.028 0.000 1.118 644 T CB -0.256 68.619 68.868 0.011 0.000 0.889 644 T HN 0.427 nan 8.240 nan 0.000 0.506 645 K N 0.627 121.044 120.400 0.029 0.000 2.284 645 K HA 0.216 4.535 4.320 -0.001 0.000 0.198 645 K C 0.977 177.594 176.600 0.028 0.000 1.048 645 K CA 0.334 56.636 56.287 0.024 0.000 0.987 645 K CB 0.254 32.770 32.500 0.027 0.000 0.800 645 K HN 0.377 nan 8.250 nan 0.000 0.486 646 K N 1.490 121.914 120.400 0.040 0.000 2.149 646 K HA 0.076 4.396 4.320 -0.001 0.000 0.245 646 K C -0.093 176.531 176.600 0.039 0.000 1.024 646 K CA -0.291 56.023 56.287 0.044 0.000 0.899 646 K CB 0.504 33.038 32.500 0.057 0.000 1.038 646 K HN -0.128 nan 8.250 nan 0.000 0.496 647 K N 1.536 121.959 120.400 0.039 0.000 2.172 647 K HA 0.172 4.492 4.320 -0.001 0.000 0.276 647 K C -0.964 175.664 176.600 0.046 0.000 1.013 647 K CA -0.643 55.664 56.287 0.034 0.000 0.913 647 K CB 0.702 33.217 32.500 0.025 0.000 1.055 647 K HN 0.313 nan 8.250 nan 0.000 0.461 648 L N 5.962 127.213 121.223 0.048 0.000 2.260 648 L HA 0.173 4.512 4.340 -0.001 0.000 0.289 648 L C 0.062 176.963 176.870 0.051 0.000 1.057 648 L CA 0.160 55.038 54.840 0.063 0.000 0.811 648 L CB 1.451 43.559 42.059 0.080 0.000 1.184 648 L HN 0.690 nan 8.230 nan 0.000 0.429 649 V N 4.579 124.528 119.914 0.057 0.000 2.492 649 V HA 0.167 4.287 4.120 -0.001 0.000 0.241 649 V C 0.707 176.845 176.094 0.074 0.000 1.041 649 V CA 0.558 62.884 62.300 0.044 0.000 1.057 649 V CB -0.455 31.388 31.823 0.034 0.000 0.711 649 V HN 0.861 nan 8.190 nan 0.000 0.468 650 H N -0.123 118.896 119.070 -0.084 0.000 3.003 650 H HA 0.473 5.028 4.556 -0.001 0.000 0.327 650 H C -1.710 173.548 175.328 -0.117 0.000 1.353 650 H CA -0.435 55.495 56.048 -0.198 0.000 1.142 650 H CB 2.289 31.777 29.762 -0.456 0.000 1.864 650 H HN 0.493 nan 8.280 nan 0.000 0.529 651 E N 1.701 121.473 120.200 -0.713 0.000 2.375 651 E HA 0.625 4.974 4.350 -0.001 0.000 0.280 651 E C -1.350 174.995 176.600 -0.425 0.000 0.972 651 E CA -1.188 55.016 56.400 -0.327 0.000 0.782 651 E CB 2.964 32.641 29.700 -0.037 0.000 1.229 651 E HN 0.768 nan 8.360 nan 0.000 0.439 652 G N 1.542 110.237 108.800 -0.175 0.000 2.655 652 G HA2 0.448 4.407 3.960 -0.001 0.000 0.296 652 G HA3 0.448 4.407 3.960 -0.001 0.000 0.296 652 G C -3.200 171.638 174.900 -0.104 0.000 1.485 652 G CA -1.098 44.026 45.100 0.039 0.000 0.869 652 G HN 0.371 nan 8.290 nan 0.000 0.540 653 P HA 0.532 nan 4.420 nan 0.000 0.280 653 P C -0.561 176.756 177.300 0.029 0.000 1.244 653 P CA -0.164 62.970 63.100 0.056 0.000 0.784 653 P CB 1.704 33.485 31.700 0.135 0.000 0.913 654 L N 1.669 122.859 121.223 -0.054 0.000 2.322 654 L HA 0.569 4.908 4.340 -0.001 0.000 0.252 654 L C 0.269 177.109 176.870 -0.049 0.000 1.055 654 L CA -0.707 54.081 54.840 -0.086 0.000 0.849 654 L CB 2.158 44.059 42.059 -0.263 0.000 1.446 654 L HN 0.174 nan 8.230 nan 0.000 0.416 655 T N -0.052 114.475 114.554 -0.046 0.000 2.779 655 T HA 0.276 4.626 4.350 -0.001 0.000 0.280 655 T C -1.529 173.198 174.700 0.044 0.000 0.987 655 T CA -0.152 61.951 62.100 0.005 0.000 0.966 655 T CB 1.004 69.868 68.868 -0.007 0.000 0.933 655 T HN 0.371 nan 8.240 nan 0.000 0.442 656 W N 5.136 126.350 121.300 -0.144 0.000 2.278 656 W HA 0.459 5.119 4.660 -0.001 0.000 0.317 656 W C -0.519 175.915 176.519 -0.141 0.000 1.030 656 W CA -2.016 55.240 57.345 -0.149 0.000 1.334 656 W CB 0.119 29.503 29.460 -0.127 0.000 1.215 656 W HN 0.524 nan 8.180 nan 0.000 0.405 657 R N 4.585 125.162 120.500 0.128 0.000 2.272 657 R HA 0.136 4.476 4.340 -0.001 0.000 0.334 657 R C 1.204 177.387 176.300 -0.195 0.000 1.117 657 R CA -0.060 55.999 56.100 -0.069 0.000 0.966 657 R CB 0.879 31.169 30.300 -0.018 0.000 1.049 657 R HN 0.480 nan 8.270 nan 0.000 0.477 658 V N -0.467 119.153 119.914 -0.490 0.000 3.506 658 V HA 0.150 4.269 4.120 -0.001 0.000 0.263 658 V C 0.415 176.328 176.094 -0.302 0.000 1.203 658 V CA 0.851 62.799 62.300 -0.586 0.000 1.133 658 V CB 0.327 31.547 31.823 -1.005 0.000 0.802 658 V HN 0.555 nan 8.190 nan 0.000 0.459 659 T N -1.260 113.163 114.554 -0.219 0.000 2.681 659 T HA 0.390 4.740 4.350 -0.001 0.000 0.296 659 T C 0.175 174.821 174.700 -0.090 0.000 1.157 659 T CA -0.579 61.441 62.100 -0.134 0.000 1.025 659 T CB 1.855 70.648 68.868 -0.126 0.000 1.441 659 T HN -0.107 nan 8.240 nan 0.000 0.504 660 K N 0.953 121.316 120.400 -0.061 0.000 2.063 660 K HA -0.068 4.252 4.320 -0.001 0.000 0.208 660 K C 0.749 177.317 176.600 -0.052 0.000 1.048 660 K CA 1.733 57.995 56.287 -0.042 0.000 0.928 660 K CB -0.344 32.139 32.500 -0.028 0.000 0.713 660 K HN 0.483 nan 8.250 nan 0.000 0.442 661 D N -0.565 119.795 120.400 -0.066 0.000 2.398 661 D HA 0.051 4.690 4.640 -0.001 0.000 0.210 661 D C -0.091 176.159 176.300 -0.084 0.000 1.094 661 D CA 0.216 54.178 54.000 -0.063 0.000 0.839 661 D CB 0.570 41.339 40.800 -0.051 0.000 0.963 661 D HN -0.020 nan 8.370 nan 0.000 0.506 662 K N 0.898 121.226 120.400 -0.121 0.000 2.463 662 K HA 0.728 5.048 4.320 -0.001 0.000 0.255 662 K C -1.547 174.929 176.600 -0.207 0.000 0.942 662 K CA -0.685 55.505 56.287 -0.163 0.000 0.814 662 K CB 1.673 34.053 32.500 -0.201 0.000 1.122 662 K HN -0.053 nan 8.250 nan 0.000 0.425 663 A N 2.852 125.569 122.820 -0.172 0.000 2.413 663 A HA 0.774 5.094 4.320 -0.001 0.000 0.307 663 A C -1.409 176.081 177.584 -0.157 0.000 1.087 663 A CA -0.695 51.247 52.037 -0.158 0.000 0.750 663 A CB 1.912 20.862 19.000 -0.084 0.000 1.296 663 A HN 0.413 nan 8.150 nan 0.000 0.423 664 V N 1.813 121.653 119.914 -0.122 0.000 2.612 664 V HA 0.306 4.426 4.120 -0.001 0.000 0.301 664 V C -0.735 175.383 176.094 0.039 0.000 1.059 664 V CA -0.709 61.546 62.300 -0.074 0.000 0.886 664 V CB 1.779 33.498 31.823 -0.174 0.000 1.007 664 V HN 0.939 nan 8.190 nan 0.000 0.426 665 E N 3.400 123.624 120.200 0.040 0.000 2.366 665 E HA 0.378 4.728 4.350 -0.001 0.000 0.266 665 E C -0.411 176.243 176.600 0.089 0.000 1.015 665 E CA 0.265 56.699 56.400 0.058 0.000 0.906 665 E CB 1.373 31.102 29.700 0.048 0.000 0.979 665 E HN 0.639 nan 8.360 nan 0.000 0.443 666 V N 1.270 121.230 119.914 0.078 0.000 3.007 666 V HA 0.435 4.555 4.120 -0.001 0.000 0.311 666 V C -0.690 175.432 176.094 0.047 0.000 1.120 666 V CA -1.160 61.185 62.300 0.075 0.000 0.980 666 V CB 1.932 33.790 31.823 0.058 0.000 1.033 666 V HN 0.674 nan 8.190 nan 0.000 0.429 667 H N 1.193 120.242 119.070 -0.036 0.000 2.504 667 H HA 0.782 5.338 4.556 -0.000 0.000 0.322 667 H C -1.026 174.242 175.328 -0.101 0.000 1.055 667 H CA -0.328 55.685 56.048 -0.059 0.000 1.231 667 H CB 1.656 31.368 29.762 -0.083 0.000 1.417 667 H HN 0.718 nan 8.280 nan 0.000 0.472 668 V N 7.417 127.047 119.914 -0.473 0.000 2.398 668 V HA 0.232 4.352 4.120 -0.001 0.000 0.286 668 V C -0.226 175.814 176.094 -0.090 0.000 1.026 668 V CA -0.780 61.362 62.300 -0.263 0.000 0.868 668 V CB 1.345 32.934 31.823 -0.389 0.000 0.982 668 V HN 0.659 nan 8.190 nan 0.000 0.443 669 L N 5.744 126.943 121.223 -0.040 0.000 2.280 669 L HA 0.534 4.874 4.340 -0.001 0.000 0.287 669 L C -0.345 176.595 176.870 0.117 0.000 1.023 669 L CA -0.388 54.479 54.840 0.045 0.000 0.819 669 L CB 1.586 43.647 42.059 0.003 0.000 1.212 669 L HN 0.473 nan 8.230 nan 0.000 0.420 670 L N 4.696 126.048 121.223 0.214 0.000 2.282 670 L HA 0.285 4.625 4.340 -0.001 0.000 0.287 670 L C -0.400 176.542 176.870 0.119 0.000 1.075 670 L CA -0.575 54.389 54.840 0.207 0.000 0.839 670 L CB 0.651 42.877 42.059 0.279 0.000 1.219 670 L HN 0.461 nan 8.230 nan 0.000 0.434 671 L N 3.176 124.452 121.223 0.087 0.000 2.468 671 L HA 0.152 4.492 4.340 -0.001 0.000 0.254 671 L C 1.489 178.400 176.870 0.068 0.000 1.171 671 L CA 0.175 55.058 54.840 0.072 0.000 0.809 671 L CB 0.609 42.705 42.059 0.062 0.000 1.155 671 L HN 0.615 nan 8.230 nan 0.000 0.473 672 D N -0.355 120.079 120.400 0.057 0.000 2.292 672 D HA -0.240 4.400 4.640 -0.001 0.000 0.205 672 D C 0.522 176.857 176.300 0.057 0.000 0.994 672 D CA 1.926 55.956 54.000 0.049 0.000 0.897 672 D CB -0.246 40.579 40.800 0.041 0.000 0.907 672 D HN 0.706 nan 8.370 nan 0.000 0.467 673 D N -2.268 118.175 120.400 0.072 0.000 2.480 673 D HA 0.116 4.756 4.640 -0.001 0.000 0.276 673 D C -0.004 176.361 176.300 0.108 0.000 1.294 673 D CA -0.423 53.630 54.000 0.088 0.000 0.829 673 D CB -0.279 40.577 40.800 0.092 0.000 1.242 673 D HN 0.116 nan 8.370 nan 0.000 0.513 674 L N 0.510 121.785 121.223 0.087 0.000 2.301 674 L HA 0.660 5.000 4.340 -0.001 0.000 0.264 674 L C -1.332 175.560 176.870 0.036 0.000 1.016 674 L CA -1.129 53.744 54.840 0.055 0.000 0.821 674 L CB 2.210 44.273 42.059 0.007 0.000 1.346 674 L HN 0.064 nan 8.230 nan 0.000 0.429 675 L N 2.039 123.249 121.223 -0.021 0.000 2.457 675 L HA 0.621 4.960 4.340 -0.001 0.000 0.266 675 L C -1.698 175.078 176.870 -0.156 0.000 0.979 675 L CA -0.134 54.685 54.840 -0.036 0.000 0.857 675 L CB 1.241 43.310 42.059 0.017 0.000 1.213 675 L HN 0.328 nan 8.230 nan 0.000 0.418 676 L N 5.450 126.589 121.223 -0.139 0.000 2.295 676 L HA 0.490 4.830 4.340 -0.001 0.000 0.285 676 L C -0.434 176.313 176.870 -0.204 0.000 1.035 676 L CA -0.073 54.658 54.840 -0.180 0.000 0.806 676 L CB 1.695 43.677 42.059 -0.128 0.000 1.214 676 L HN 0.502 nan 8.230 nan 0.000 0.426 677 L N 5.541 126.624 121.223 -0.234 0.000 2.360 677 L HA 0.400 4.740 4.340 -0.001 0.000 0.265 677 L C -0.694 176.139 176.870 -0.062 0.000 1.066 677 L CA -0.264 54.430 54.840 -0.244 0.000 0.929 677 L CB 0.129 41.893 42.059 -0.492 0.000 1.306 677 L HN 0.414 nan 8.230 nan 0.000 0.434 678 L N 2.649 123.850 121.223 -0.037 0.000 2.292 678 L HA 0.361 4.700 4.340 -0.001 0.000 0.284 678 L C 0.199 177.118 176.870 0.081 0.000 1.065 678 L CA -0.102 54.752 54.840 0.024 0.000 0.806 678 L CB 1.370 43.422 42.059 -0.013 0.000 1.175 678 L HN 0.532 nan 8.230 nan 0.000 0.431 679 Q N 3.805 123.671 119.800 0.110 0.000 2.340 679 Q HA 0.293 4.633 4.340 -0.001 0.000 0.259 679 Q C -0.580 175.473 176.000 0.089 0.000 0.964 679 Q CA -0.733 55.144 55.803 0.122 0.000 0.900 679 Q CB 1.012 29.849 28.738 0.165 0.000 1.228 679 Q HN 0.484 nan 8.270 nan 0.000 0.449 680 R N 2.608 123.152 120.500 0.075 0.000 2.522 680 R HA 0.007 4.347 4.340 -0.001 0.000 0.284 680 R C -0.403 175.931 176.300 0.058 0.000 1.032 680 R CA 0.473 56.606 56.100 0.056 0.000 1.049 680 R CB 0.564 30.891 30.300 0.046 0.000 0.956 680 R HN 0.508 nan 8.270 nan 0.000 0.422 681 Q N 4.360 124.190 119.800 0.051 0.000 2.650 681 Q HA 0.071 4.410 4.340 -0.001 0.000 0.239 681 Q C -1.075 174.947 176.000 0.037 0.000 0.893 681 Q CA -0.204 55.628 55.803 0.048 0.000 0.755 681 Q CB 0.666 29.438 28.738 0.057 0.000 1.349 681 Q HN 0.745 nan 8.270 nan 0.000 0.461 682 D N 1.996 122.416 120.400 0.032 0.000 3.396 682 D HA -0.275 4.364 4.640 -0.001 0.000 0.196 682 D C 0.324 176.640 176.300 0.027 0.000 1.347 682 D CA 1.363 55.378 54.000 0.026 0.000 1.106 682 D CB -0.183 40.631 40.800 0.023 0.000 0.619 682 D HN 0.686 nan 8.370 nan 0.000 0.728 683 E N 0.759 120.974 120.200 0.024 0.000 2.478 683 E HA -0.053 4.297 4.350 -0.001 0.000 0.198 683 E C 0.333 176.952 176.600 0.032 0.000 1.046 683 E CA 0.921 57.336 56.400 0.025 0.000 0.870 683 E CB 0.287 29.999 29.700 0.020 0.000 0.818 683 E HN 0.086 nan 8.360 nan 0.000 0.527 684 R N -0.094 120.426 120.500 0.032 0.000 2.598 684 R HA 0.440 4.779 4.340 -0.001 0.000 0.279 684 R C -0.460 175.866 176.300 0.043 0.000 0.984 684 R CA -0.738 55.384 56.100 0.036 0.000 0.999 684 R CB 1.009 31.325 30.300 0.026 0.000 1.114 684 R HN 0.060 nan 8.270 nan 0.000 0.493 685 L N 2.673 123.925 121.223 0.048 0.000 2.341 685 L HA 0.462 4.801 4.340 -0.001 0.000 0.278 685 L C -0.834 176.063 176.870 0.045 0.000 1.005 685 L CA -1.068 53.800 54.840 0.047 0.000 0.818 685 L CB 1.655 43.743 42.059 0.049 0.000 1.259 685 L HN 0.179 nan 8.230 nan 0.000 0.418 686 L N 4.785 126.044 121.223 0.060 0.000 2.386 686 L HA 0.592 4.932 4.340 -0.001 0.000 0.271 686 L C -1.254 175.679 176.870 0.106 0.000 0.993 686 L CA -0.362 54.528 54.840 0.082 0.000 0.819 686 L CB 1.965 44.087 42.059 0.106 0.000 1.294 686 L HN 0.419 nan 8.230 nan 0.000 0.414 687 L N 5.233 126.528 121.223 0.120 0.000 2.324 687 L HA 0.526 4.865 4.340 -0.001 0.000 0.274 687 L C -0.375 176.587 176.870 0.154 0.000 1.012 687 L CA -0.337 54.568 54.840 0.109 0.000 0.859 687 L CB 1.013 43.100 42.059 0.047 0.000 1.224 687 L HN 0.568 nan 8.230 nan 0.000 0.429 688 K N 1.466 121.936 120.400 0.116 0.000 2.324 688 K HA 0.548 4.868 4.320 -0.001 0.000 0.253 688 K C -0.641 175.910 176.600 -0.081 0.000 0.932 688 K CA -0.591 55.651 56.287 -0.075 0.000 0.799 688 K CB 2.510 34.842 32.500 -0.281 0.000 1.154 688 K HN 0.348 nan 8.250 nan 0.000 0.425 689 S N 1.347 116.957 115.700 -0.151 0.000 2.562 689 S HA 0.250 4.719 4.470 -0.001 0.000 0.275 689 S C -0.782 173.632 174.600 -0.310 0.000 1.281 689 S CA -0.515 57.644 58.200 -0.068 0.000 1.045 689 S CB 0.343 63.522 63.200 -0.036 0.000 0.962 689 S HN 0.421 nan 8.310 nan 0.000 0.503 690 H N 0.304 119.330 119.070 -0.073 0.000 2.524 690 H HA 0.430 4.986 4.556 -0.000 0.000 0.353 690 H C 0.145 175.378 175.328 -0.157 0.000 1.136 690 H CA -0.444 55.489 56.048 -0.191 0.000 1.193 690 H CB 1.339 30.854 29.762 -0.412 0.000 1.558 690 H HN 0.600 nan 8.280 nan 0.000 0.515 691 S N 2.205 117.888 115.700 -0.028 0.000 2.549 691 S HA 0.033 4.503 4.470 -0.001 0.000 0.279 691 S C 1.117 175.671 174.600 -0.077 0.000 1.321 691 S CA -0.658 57.513 58.200 -0.049 0.000 1.054 691 S CB 0.719 63.888 63.200 -0.051 0.000 0.899 691 S HN 0.884 nan 8.310 nan 0.000 0.497 692 R N 1.715 122.170 120.500 -0.075 0.000 2.297 692 R HA 0.106 4.445 4.340 -0.001 0.000 0.197 692 R C 0.763 177.019 176.300 -0.073 0.000 0.943 692 R CA 0.321 56.366 56.100 -0.092 0.000 1.038 692 R CB -0.680 29.569 30.300 -0.085 0.000 0.957 692 R HN 0.583 nan 8.270 nan 0.000 0.484 693 T N 2.032 116.551 114.554 -0.058 0.000 2.743 693 T HA 0.157 4.507 4.350 -0.001 0.000 0.290 693 T C 1.098 175.766 174.700 -0.053 0.000 0.908 693 T CA -0.765 61.306 62.100 -0.048 0.000 1.092 693 T CB 0.560 69.405 68.868 -0.038 0.000 0.882 693 T HN 0.394 nan 8.240 nan 0.000 0.531 694 L N 4.562 125.753 121.223 -0.054 0.000 2.456 694 L HA 0.218 4.557 4.340 -0.001 0.000 0.224 694 L C 1.338 178.182 176.870 -0.044 0.000 1.148 694 L CA 1.089 55.896 54.840 -0.055 0.000 0.825 694 L CB -1.177 40.850 42.059 -0.053 0.000 0.937 694 L HN 0.587 nan 8.230 nan 0.000 0.450 695 T N 3.244 117.775 114.554 -0.037 0.000 2.769 695 T HA 0.301 4.651 4.350 -0.001 0.000 0.293 695 T C -2.431 172.248 174.700 -0.034 0.000 0.931 695 T CA -1.609 60.472 62.100 -0.032 0.000 1.139 695 T CB 0.101 68.953 68.868 -0.026 0.000 0.881 695 T HN 0.257 nan 8.240 nan 0.000 0.532 696 P HA 0.307 nan 4.420 nan 0.000 0.287 696 P C -0.541 176.744 177.300 -0.026 0.000 1.307 696 P CA -0.205 62.877 63.100 -0.031 0.000 0.777 696 P CB 1.056 32.738 31.700 -0.030 0.000 0.883 697 T N 3.781 118.320 114.554 -0.024 0.000 3.759 697 T HA 0.251 4.601 4.350 -0.001 0.000 0.220 697 T C -2.135 172.551 174.700 -0.024 0.000 0.703 697 T CA -0.537 61.546 62.100 -0.027 0.000 1.428 697 T CB -0.241 68.609 68.868 -0.031 0.000 0.942 697 T HN 0.048 nan 8.240 nan 0.000 0.580 698 P HA 0.250 nan 4.420 nan 0.000 0.215 698 P C -0.242 177.046 177.300 -0.020 0.000 1.157 698 P CA 0.903 63.992 63.100 -0.019 0.000 0.859 698 P CB 0.074 31.764 31.700 -0.017 0.000 0.786 699 D N -5.537 114.850 120.400 -0.022 0.000 10.518 699 D HA 0.215 4.854 4.640 -0.001 0.000 0.346 699 D C 0.660 176.949 176.300 -0.018 0.000 3.133 699 D CA 0.949 54.935 54.000 -0.022 0.000 2.615 699 D CB -1.380 39.406 40.800 -0.023 0.000 1.262 699 D HN 0.323 nan 8.370 nan 0.000 0.953 700 G N -0.866 107.923 108.800 -0.018 0.000 3.898 700 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.196 700 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.196 700 G C -0.166 174.727 174.900 -0.013 0.000 1.322 700 G CA 0.106 45.198 45.100 -0.014 0.000 0.942 700 G HN 0.541 nan 8.290 nan 0.000 0.400 701 K N 1.341 121.733 120.400 -0.013 0.000 2.136 701 K HA 0.525 4.844 4.320 -0.001 0.000 0.237 701 K C 0.626 177.219 176.600 -0.011 0.000 1.048 701 K CA 0.495 56.777 56.287 -0.009 0.000 0.880 701 K CB 0.332 32.825 32.500 -0.011 0.000 1.105 701 K HN 0.420 nan 8.250 nan 0.000 0.507 702 T N -1.454 113.098 114.554 -0.003 0.000 2.909 702 T HA 0.470 4.820 4.350 -0.001 0.000 0.286 702 T C 0.139 174.838 174.700 -0.002 0.000 1.002 702 T CA -0.869 61.228 62.100 -0.005 0.000 1.074 702 T CB 0.672 69.543 68.868 0.005 0.000 0.984 702 T HN 0.299 nan 8.240 nan 0.000 0.495 703 M N 1.846 121.443 119.600 -0.004 0.000 2.368 703 M HA 0.443 4.922 4.480 -0.001 0.000 0.311 703 M C -0.065 176.271 176.300 0.060 0.000 1.168 703 M CA -0.926 54.378 55.300 0.007 0.000 1.044 703 M CB 1.023 33.618 32.600 -0.008 0.000 1.506 703 M HN 0.480 nan 8.290 nan 0.000 0.475 704 L N 1.177 122.455 121.223 0.092 0.000 2.452 704 L HA 0.335 4.675 4.340 -0.001 0.000 0.267 704 L C -0.185 176.945 176.870 0.434 0.000 1.188 704 L CA -0.103 54.897 54.840 0.266 0.000 0.821 704 L CB 0.211 42.425 42.059 0.259 0.000 1.102 704 L HN 0.636 nan 8.230 nan 0.000 0.470 705 R N 2.187 123.047 120.500 0.599 0.000 2.621 705 R HA 0.309 4.648 4.340 -0.001 0.000 0.292 705 R C -1.881 174.516 176.300 0.162 0.000 0.969 705 R CA -1.517 54.751 56.100 0.280 0.000 0.887 705 R CB 1.771 32.122 30.300 0.085 0.000 1.180 705 R HN 0.359 nan 8.270 nan 0.000 0.450 706 P HA -0.067 nan 4.420 nan 0.000 0.227 706 P C 0.238 177.403 177.300 -0.226 0.000 1.161 706 P CA 0.720 63.795 63.100 -0.042 0.000 0.788 706 P CB 0.508 32.241 31.700 0.055 0.000 0.822 707 V N 0.774 120.524 119.914 -0.274 0.000 2.487 707 V HA 0.534 4.654 4.120 -0.001 0.000 0.298 707 V C -1.423 174.409 176.094 -0.436 0.000 1.028 707 V CA -1.068 60.965 62.300 -0.445 0.000 0.860 707 V CB 1.273 32.668 31.823 -0.714 0.000 0.991 707 V HN -0.201 nan 8.190 nan 0.000 0.427 708 L N 7.223 128.223 121.223 -0.370 0.000 2.439 708 L HA 0.644 4.984 4.340 -0.001 0.000 0.270 708 L C -0.071 176.803 176.870 0.008 0.000 0.972 708 L CA -0.776 53.882 54.840 -0.304 0.000 0.836 708 L CB 2.062 43.690 42.059 -0.720 0.000 1.255 708 L HN 0.530 nan 8.230 nan 0.000 0.404 709 R N 2.916 123.553 120.500 0.229 0.000 2.442 709 R HA 0.225 4.564 4.340 -0.001 0.000 0.291 709 R C 0.861 177.392 176.300 0.385 0.000 1.069 709 R CA -0.166 56.123 56.100 0.315 0.000 1.022 709 R CB 1.063 31.587 30.300 0.374 0.000 0.976 709 R HN 0.696 nan 8.270 nan 0.000 0.443 710 L N 1.896 123.276 121.223 0.262 0.000 2.313 710 L HA -0.134 4.205 4.340 -0.001 0.000 0.214 710 L C 2.134 179.065 176.870 0.101 0.000 1.119 710 L CA 1.056 56.012 54.840 0.194 0.000 0.809 710 L CB -0.405 41.724 42.059 0.117 0.000 0.933 710 L HN 0.773 nan 8.230 nan 0.000 0.449 711 T N -2.374 112.252 114.554 0.120 0.000 2.649 711 T HA -0.270 4.079 4.350 -0.001 0.000 0.268 711 T C 1.687 176.389 174.700 0.004 0.000 1.036 711 T CA 1.872 64.011 62.100 0.065 0.000 1.157 711 T CB -0.712 68.210 68.868 0.090 0.000 0.861 711 T HN 0.479 nan 8.240 nan 0.000 0.445 712 S N 1.051 116.745 115.700 -0.010 0.000 2.605 712 S HA 0.650 5.119 4.470 -0.001 0.000 0.217 712 S C 0.802 175.235 174.600 -0.279 0.000 0.958 712 S CA -0.325 57.800 58.200 -0.125 0.000 0.919 712 S CB -0.226 62.864 63.200 -0.183 0.000 0.780 712 S HN 0.827 nan 8.310 nan 0.000 0.507 713 A N 1.874 124.489 122.820 -0.341 0.000 2.332 713 A HA 0.781 5.101 4.320 -0.001 0.000 0.258 713 A C -0.284 177.103 177.584 -0.328 0.000 1.087 713 A CA -0.593 51.098 52.037 -0.576 0.000 0.802 713 A CB 0.436 19.068 19.000 -0.612 0.000 1.042 713 A HN 0.693 nan 8.150 nan 0.000 0.489 714 M N 1.276 120.684 119.600 -0.321 0.000 2.465 714 M HA 0.549 5.029 4.480 -0.001 0.000 0.284 714 M C -0.821 175.417 176.300 -0.104 0.000 1.212 714 M CA -0.177 55.026 55.300 -0.161 0.000 0.910 714 M CB 2.341 34.868 32.600 -0.121 0.000 1.725 714 M HN 0.820 nan 8.290 nan 0.000 0.477 715 T N 0.949 115.487 114.554 -0.027 0.000 2.885 715 T HA 0.879 5.229 4.350 -0.001 0.000 0.285 715 T C -0.782 173.970 174.700 0.088 0.000 1.019 715 T CA -0.818 61.318 62.100 0.060 0.000 1.010 715 T CB 1.903 70.790 68.868 0.032 0.000 1.022 715 T HN 0.809 nan 8.240 nan 0.000 0.466 716 R N 0.956 121.562 120.500 0.176 0.000 2.651 716 R HA 0.396 4.736 4.340 -0.001 0.000 0.278 716 R C -0.864 175.529 176.300 0.154 0.000 1.010 716 R CA -0.806 55.391 56.100 0.162 0.000 0.896 716 R CB 1.618 32.041 30.300 0.205 0.000 1.211 716 R HN 0.970 nan 8.270 nan 0.000 0.456 717 E N 1.386 121.637 120.200 0.086 0.000 2.502 717 E HA 0.044 4.393 4.350 -0.001 0.000 0.261 717 E C -0.699 175.889 176.600 -0.020 0.000 0.974 717 E CA -0.233 56.194 56.400 0.046 0.000 0.936 717 E CB 0.404 30.128 29.700 0.040 0.000 0.926 717 E HN 0.085 nan 8.360 nan 0.000 0.459 718 V N 3.801 123.624 119.914 -0.152 0.000 2.372 718 V HA 0.150 4.270 4.120 -0.001 0.000 0.261 718 V C 1.300 177.352 176.094 -0.070 0.000 1.055 718 V CA 0.449 62.547 62.300 -0.337 0.000 0.930 718 V CB 0.192 31.676 31.823 -0.565 0.000 1.031 718 V HN 0.941 nan 8.190 nan 0.000 0.479 719 A N 5.163 127.995 122.820 0.020 0.000 1.849 719 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 719 A C 2.403 180.020 177.584 0.056 0.000 1.202 719 A CA 2.725 54.794 52.037 0.053 0.000 0.629 719 A CB -1.080 17.966 19.000 0.075 0.000 0.834 719 A HN 0.933 nan 8.150 nan 0.000 0.447 720 T N -2.690 111.900 114.554 0.060 0.000 2.802 720 T HA -0.143 4.207 4.350 -0.001 0.000 0.269 720 T C 0.452 175.203 174.700 0.085 0.000 1.062 720 T CA 1.722 63.861 62.100 0.065 0.000 1.133 720 T CB -0.309 68.603 68.868 0.073 0.000 0.852 720 T HN 0.464 nan 8.240 nan 0.000 0.485 721 D N 0.953 121.405 120.400 0.086 0.000 2.323 721 D HA 0.185 4.825 4.640 -0.001 0.000 0.242 721 D C 0.928 177.295 176.300 0.112 0.000 1.347 721 D CA -0.774 53.307 54.000 0.135 0.000 0.988 721 D CB 0.641 41.453 40.800 0.020 0.000 1.314 721 D HN 0.284 nan 8.370 nan 0.000 0.564 722 H N 2.611 121.677 119.070 -0.007 0.000 2.466 722 H HA -0.131 4.423 4.556 -0.003 0.000 0.297 722 H C 0.753 176.090 175.328 0.015 0.000 1.113 722 H CA 1.064 57.114 56.048 0.002 0.000 1.273 722 H CB -0.133 29.633 29.762 0.007 0.000 1.371 722 H HN 0.374 nan 8.280 nan 0.000 0.528 723 K N 0.479 120.717 120.400 -0.269 0.000 2.365 723 K HA 0.304 4.623 4.320 -0.001 0.000 0.197 723 K C 1.127 177.717 176.600 -0.017 0.000 1.042 723 K CA 0.463 56.651 56.287 -0.164 0.000 0.987 723 K CB 0.486 32.836 32.500 -0.250 0.000 0.779 723 K HN 0.315 nan 8.250 nan 0.000 0.484 724 A N 1.132 123.935 122.820 -0.029 0.000 2.261 724 A HA 0.697 5.017 4.320 -0.001 0.000 0.323 724 A C -0.533 177.077 177.584 0.045 0.000 1.107 724 A CA -0.654 51.365 52.037 -0.030 0.000 0.883 724 A CB 0.397 19.316 19.000 -0.135 0.000 1.251 724 A HN 0.209 nan 8.150 nan 0.000 0.502 725 F N -2.727 117.095 119.950 -0.214 0.000 2.654 725 F HA 0.705 5.233 4.527 0.001 0.000 0.308 725 F C -1.847 173.833 175.800 -0.200 0.000 1.108 725 F CA -1.322 56.534 58.000 -0.240 0.000 0.957 725 F CB 0.891 39.832 39.000 -0.099 0.000 1.309 725 F HN 0.428 nan 8.300 nan 0.000 0.446 726 Y N 1.869 122.260 120.300 0.151 0.000 2.308 726 Y HA 0.627 5.175 4.550 -0.004 0.000 0.329 726 Y C -0.171 175.828 175.900 0.166 0.000 1.111 726 Y CA -1.549 56.605 58.100 0.091 0.000 1.179 726 Y CB 1.672 40.184 38.460 0.085 0.000 1.201 726 Y HN 0.545 nan 8.280 nan 0.000 0.483 727 V N 5.262 125.366 119.914 0.316 0.000 2.409 727 V HA 0.326 4.446 4.120 -0.001 0.000 0.291 727 V C -0.789 175.411 176.094 0.177 0.000 1.020 727 V CA -0.867 61.544 62.300 0.185 0.000 0.848 727 V CB 1.611 33.531 31.823 0.162 0.000 0.990 727 V HN 0.519 nan 8.190 nan 0.000 0.430 728 L N 5.942 127.141 121.223 -0.039 0.000 2.272 728 L HA 0.686 5.025 4.340 -0.001 0.000 0.289 728 L C -0.987 175.708 176.870 -0.292 0.000 1.032 728 L CA 0.186 55.006 54.840 -0.033 0.000 0.810 728 L CB 0.663 42.688 42.059 -0.057 0.000 1.205 728 L HN 0.436 nan 8.230 nan 0.000 0.422 729 F N 2.183 122.035 119.950 -0.163 0.000 2.458 729 F HA 0.680 5.205 4.527 -0.003 0.000 0.330 729 F C 0.414 175.787 175.800 -0.712 0.000 1.082 729 F CA -0.382 57.310 58.000 -0.513 0.000 0.995 729 F CB 2.216 40.773 39.000 -0.739 0.000 1.170 729 F HN 0.544 nan 8.300 nan 0.000 0.478 730 T N -0.471 113.721 114.554 -0.602 0.000 2.930 730 T HA 0.380 4.730 4.350 -0.001 0.000 0.313 730 T C -0.906 173.567 174.700 -0.378 0.000 1.019 730 T CA -0.796 61.059 62.100 -0.409 0.000 1.004 730 T CB 0.341 69.104 68.868 -0.175 0.000 0.987 730 T HN 0.449 nan 8.240 nan 0.000 0.456 731 W N 1.513 122.889 121.300 0.127 0.000 2.568 731 W HA 0.324 4.982 4.660 -0.003 0.000 0.396 731 W C 0.509 177.070 176.519 0.070 0.000 1.554 731 W CA -0.761 56.643 57.345 0.099 0.000 1.605 731 W CB 0.602 30.121 29.460 0.097 0.000 1.543 731 W HN 0.553 nan 8.180 nan 0.000 0.692 732 D N -0.199 120.391 120.400 0.315 0.000 2.144 732 D HA -0.191 4.449 4.640 -0.001 0.000 0.199 732 D C 1.943 178.342 176.300 0.164 0.000 0.984 732 D CA 1.573 55.681 54.000 0.179 0.000 0.834 732 D CB 0.054 40.933 40.800 0.132 0.000 0.955 732 D HN 0.132 nan 8.370 nan 0.000 0.465 733 Q N -0.003 119.917 119.800 0.199 0.000 2.123 733 Q HA 0.086 4.426 4.340 -0.001 0.000 0.196 733 Q C 0.410 176.512 176.000 0.171 0.000 0.958 733 Q CA 0.983 56.875 55.803 0.148 0.000 0.841 733 Q CB 0.223 29.024 28.738 0.105 0.000 0.915 733 Q HN 0.567 nan 8.270 nan 0.000 0.455 734 E N -1.656 118.707 120.200 0.272 0.000 2.458 734 E HA 0.753 5.102 4.350 -0.001 0.000 0.278 734 E C -1.582 175.202 176.600 0.308 0.000 1.004 734 E CA -1.016 55.538 56.400 0.258 0.000 0.823 734 E CB 1.503 31.362 29.700 0.264 0.000 1.396 734 E HN -0.021 nan 8.360 nan 0.000 0.463 735 A N 1.452 124.393 122.820 0.201 0.000 2.335 735 A HA 0.518 4.838 4.320 -0.001 0.000 0.304 735 A C -0.942 176.739 177.584 0.162 0.000 1.118 735 A CA -0.646 51.460 52.037 0.115 0.000 0.757 735 A CB 1.078 20.097 19.000 0.032 0.000 1.188 735 A HN 0.585 nan 8.150 nan 0.000 0.460 736 Q N 2.137 122.074 119.800 0.229 0.000 2.433 736 Q HA 0.832 5.172 4.340 -0.001 0.000 0.279 736 Q C -1.605 174.525 176.000 0.218 0.000 1.105 736 Q CA -0.736 55.192 55.803 0.209 0.000 0.815 736 Q CB 2.074 30.961 28.738 0.248 0.000 1.403 736 Q HN 0.631 nan 8.270 nan 0.000 0.435 737 I N 1.422 122.027 120.570 0.058 0.000 2.603 737 I HA 0.459 4.629 4.170 -0.001 0.000 0.300 737 I C -1.601 174.526 176.117 0.016 0.000 1.017 737 I CA -1.194 60.176 61.300 0.116 0.000 1.098 737 I CB 1.666 39.638 38.000 -0.047 0.000 1.279 737 I HN 0.710 nan 8.210 nan 0.000 0.437 738 Y N 4.584 125.025 120.300 0.234 0.000 2.331 738 Y HA 0.346 4.899 4.550 0.005 0.000 0.334 738 Y C -0.293 175.714 175.900 0.177 0.000 0.960 738 Y CA -0.648 57.601 58.100 0.249 0.000 1.130 738 Y CB 1.619 40.172 38.460 0.155 0.000 1.164 738 Y HN 0.436 nan 8.280 nan 0.000 0.458 739 E N 4.663 125.056 120.200 0.323 0.000 2.109 739 E HA 0.524 4.873 4.350 -0.001 0.000 0.278 739 E C -1.663 174.906 176.600 -0.052 0.000 0.954 739 E CA -0.415 56.075 56.400 0.150 0.000 0.779 739 E CB 0.654 30.479 29.700 0.207 0.000 1.093 739 E HN 0.608 nan 8.360 nan 0.000 0.401 740 L N 4.387 125.314 121.223 -0.494 0.000 2.346 740 L HA 0.505 4.845 4.340 -0.001 0.000 0.276 740 L C -0.836 175.702 176.870 -0.553 0.000 1.006 740 L CA -1.073 53.387 54.840 -0.633 0.000 0.817 740 L CB 1.919 43.316 42.059 -1.104 0.000 1.272 740 L HN 0.309 nan 8.230 nan 0.000 0.421 741 V N 1.770 121.533 119.914 -0.252 0.000 2.513 741 V HA 0.841 4.961 4.120 -0.001 0.000 0.299 741 V C 0.216 176.288 176.094 -0.038 0.000 1.035 741 V CA -0.466 61.766 62.300 -0.113 0.000 0.889 741 V CB 1.499 33.278 31.823 -0.074 0.000 0.988 741 V HN 0.896 nan 8.190 nan 0.000 0.440 742 A N 2.621 125.469 122.820 0.046 0.000 2.347 742 A HA 0.669 4.988 4.320 -0.001 0.000 0.301 742 A C 0.420 178.041 177.584 0.062 0.000 1.163 742 A CA -0.481 51.617 52.037 0.102 0.000 0.860 742 A CB 1.369 20.498 19.000 0.215 0.000 1.367 742 A HN 0.621 nan 8.150 nan 0.000 0.461 743 Q N -0.259 119.592 119.800 0.085 0.000 2.389 743 Q HA 0.122 4.462 4.340 -0.001 0.000 0.204 743 Q C -0.148 175.874 176.000 0.037 0.000 0.944 743 Q CA 1.373 57.209 55.803 0.054 0.000 0.908 743 Q CB 0.199 28.978 28.738 0.068 0.000 1.002 743 Q HN 0.911 nan 8.270 nan 0.000 0.493 744 T N -4.357 110.226 114.554 0.048 0.000 2.840 744 T HA 0.309 4.659 4.350 -0.001 0.000 0.317 744 T C 0.996 175.715 174.700 0.032 0.000 1.401 744 T CA -0.543 61.573 62.100 0.028 0.000 1.028 744 T CB 1.076 69.965 68.868 0.035 0.000 1.317 744 T HN -0.256 nan 8.240 nan 0.000 0.495 745 V N 0.732 120.657 119.914 0.019 0.000 2.380 745 V HA -0.179 3.940 4.120 -0.001 0.000 0.251 745 V C 2.741 178.852 176.094 0.028 0.000 1.063 745 V CA 2.400 64.718 62.300 0.030 0.000 1.055 745 V CB -0.934 30.921 31.823 0.054 0.000 0.657 745 V HN 1.047 nan 8.190 nan 0.000 0.455 746 S N -1.240 114.476 115.700 0.026 0.000 2.515 746 S HA -0.153 4.317 4.470 -0.001 0.000 0.231 746 S C 1.919 176.527 174.600 0.012 0.000 0.987 746 S CA 1.374 59.582 58.200 0.012 0.000 0.936 746 S CB -0.147 63.058 63.200 0.008 0.000 0.766 746 S HN 0.784 nan 8.310 nan 0.000 0.528 747 E N 0.326 120.557 120.200 0.052 0.000 2.389 747 E HA -0.008 4.341 4.350 -0.001 0.000 0.199 747 E C 2.038 178.746 176.600 0.180 0.000 0.978 747 E CA -0.000 56.459 56.400 0.098 0.000 0.912 747 E CB 0.060 29.848 29.700 0.147 0.000 0.907 747 E HN 0.621 nan 8.360 nan 0.000 0.494 748 R N 0.959 121.534 120.500 0.125 0.000 2.066 748 R HA -0.054 4.285 4.340 -0.001 0.000 0.232 748 R C 2.273 178.488 176.300 -0.142 0.000 1.131 748 R CA 1.283 57.385 56.100 0.003 0.000 0.955 748 R CB -0.475 29.860 30.300 0.059 0.000 0.851 748 R HN -0.105 nan 8.270 nan 0.000 0.432 749 K N 0.446 120.799 120.400 -0.078 0.000 2.127 749 K HA -0.233 4.087 4.320 -0.001 0.000 0.208 749 K C 1.905 178.425 176.600 -0.133 0.000 1.047 749 K CA 2.007 58.236 56.287 -0.097 0.000 0.927 749 K CB -0.187 32.279 32.500 -0.057 0.000 0.716 749 K HN 0.221 nan 8.250 nan 0.000 0.450 750 N N -0.418 118.203 118.700 -0.131 0.000 2.135 750 N HA -0.134 4.606 4.740 -0.001 0.000 0.186 750 N C 1.356 176.687 175.510 -0.300 0.000 1.027 750 N CA 1.345 54.260 53.050 -0.225 0.000 0.849 750 N CB -0.154 38.180 38.487 -0.255 0.000 1.002 750 N HN 0.233 nan 8.380 nan 0.000 0.425 751 W N 0.362 121.480 121.300 -0.303 0.000 2.358 751 W HA -0.139 4.522 4.660 0.002 0.000 0.303 751 W C 2.594 178.886 176.519 -0.378 0.000 1.208 751 W CA 0.687 57.836 57.345 -0.326 0.000 1.274 751 W CB -0.674 28.535 29.460 -0.418 0.000 1.138 751 W HN 0.154 nan 8.180 nan 0.000 0.515 752 C N -0.465 118.686 119.300 -0.248 0.000 2.432 752 C HA -0.175 4.285 4.460 -0.001 0.000 0.277 752 C C 2.956 177.874 174.990 -0.120 0.000 1.249 752 C CA 1.518 60.404 59.018 -0.219 0.000 1.725 752 C CB -1.591 26.010 27.740 -0.231 0.000 2.028 752 C HN 0.420 nan 8.230 nan 0.000 0.477 753 A N 0.002 122.743 122.820 -0.132 0.000 1.933 753 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 753 A C 2.101 179.616 177.584 -0.116 0.000 1.175 753 A CA 1.460 53.428 52.037 -0.114 0.000 0.628 753 A CB -0.556 18.369 19.000 -0.125 0.000 0.814 753 A HN 0.627 nan 8.150 nan 0.000 0.444 754 L N -0.743 120.390 121.223 -0.150 0.000 2.109 754 L HA -0.092 4.247 4.340 -0.001 0.000 0.207 754 L C 2.385 179.223 176.870 -0.053 0.000 1.086 754 L CA 0.955 55.707 54.840 -0.147 0.000 0.760 754 L CB -0.352 41.538 42.059 -0.282 0.000 0.910 754 L HN 0.368 nan 8.230 nan 0.000 0.437 755 I N -0.798 119.771 120.570 -0.002 0.000 2.286 755 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 755 I C 2.403 178.511 176.117 -0.014 0.000 1.104 755 I CA 1.373 62.695 61.300 0.036 0.000 1.397 755 I CB -0.512 37.539 38.000 0.086 0.000 1.072 755 I HN 0.250 nan 8.210 nan 0.000 0.417 756 T N -0.079 114.452 114.554 -0.038 0.000 2.777 756 T HA -0.150 4.200 4.350 -0.001 0.000 0.266 756 T C 1.739 176.415 174.700 -0.040 0.000 1.040 756 T CA 1.187 63.260 62.100 -0.045 0.000 1.141 756 T CB -0.283 68.556 68.868 -0.049 0.000 0.868 756 T HN 0.379 nan 8.240 nan 0.000 0.444 757 E N 0.703 120.875 120.200 -0.046 0.000 2.110 757 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 757 E C 2.388 178.971 176.600 -0.029 0.000 0.988 757 E CA 1.447 57.821 56.400 -0.043 0.000 0.804 757 E CB -0.173 29.492 29.700 -0.058 0.000 0.745 757 E HN 0.446 nan 8.360 nan 0.000 0.458 758 T N 0.666 115.207 114.554 -0.021 0.000 2.851 758 T HA -0.038 4.311 4.350 -0.001 0.000 0.262 758 T C 1.916 176.618 174.700 0.004 0.000 1.043 758 T CA 0.943 63.041 62.100 -0.003 0.000 1.140 758 T CB -0.113 68.764 68.868 0.015 0.000 0.872 758 T HN 0.207 nan 8.240 nan 0.000 0.446 759 A N 1.841 124.659 122.820 -0.004 0.000 1.825 759 A HA 0.200 4.519 4.320 -0.001 0.000 0.214 759 A C 2.652 180.230 177.584 -0.009 0.000 1.206 759 A CA 1.611 53.644 52.037 -0.007 0.000 0.609 759 A CB -1.492 17.485 19.000 -0.039 0.000 0.851 759 A HN 0.477 nan 8.150 nan 0.000 0.445 760 G N -0.609 108.178 108.800 -0.022 0.000 2.527 760 G HA2 0.023 3.982 3.960 -0.001 0.000 0.219 760 G HA3 0.023 3.982 3.960 -0.001 0.000 0.219 760 G C 1.095 175.989 174.900 -0.010 0.000 1.117 760 G CA 1.089 46.178 45.100 -0.019 0.000 0.759 760 G HN 0.553 nan 8.290 nan 0.000 0.556 761 S N 0.000 115.696 115.700 -0.006 0.000 2.498 761 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 761 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 761 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 761 S HN 0.000 nan 8.310 nan 0.000 0.517