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 2wvk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLEIPNHTE RFGVVRLHEV QRILELDSGR VRDESPAVGL RRLDDADLRD DATA SEQUENCE VLEQTAIVVP TRNERLKLLE GVLSGIPHEA LILVASNSSP DRFQMERDLL DATA SEQUENCE EEFAHLTERP ALIFHQKDPA LAEALRAGGY PHPIGEDGLV RSGKAEGMIL DATA SEQUENCE ALVFAALSGR RYVGFIDADN YFPGAVWEYV RAYAAGFLMA KTPFAMVRIL DATA SEQUENCE WRXXXXXXXX XGVVFRRYGR VSERNNRALN QLIGGVSGFE TDVVKTANAG DATA SEQUENCE EHAMSLGLAL RLPLASGYAV EPQELVSLLE LYGGVFPLED EEVLQHGVEI DATA SEQUENCE FQIETRNPHL HENKGDEHIR DMLLACLATV YHSKLATEEV RQSVLEELQA DATA SEQUENCE AGALAPGEEP PPPVLYPPLS SLDLQAVRKA LRGHFSRFRV P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 R N 4.741 125.254 120.500 0.021 0.000 2.368 2 R HA 0.889 5.226 4.340 -0.005 0.000 0.302 2 R C -1.270 175.038 176.300 0.012 0.000 1.002 2 R CA -0.439 55.670 56.100 0.015 0.000 0.929 2 R CB 1.091 31.404 30.300 0.023 0.000 1.073 2 R HN 0.711 nan 8.270 nan 0.000 0.464 3 L N -0.211 121.014 121.223 0.005 0.000 2.409 3 L HA 0.574 4.911 4.340 -0.005 0.000 0.255 3 L C -0.498 176.379 176.870 0.011 0.000 1.027 3 L CA -1.255 53.590 54.840 0.009 0.000 0.834 3 L CB 1.796 43.855 42.059 0.000 0.000 1.426 3 L HN 0.644 nan 8.230 nan 0.000 0.411 4 E N 1.402 121.613 120.200 0.017 0.000 2.383 4 E HA 0.349 4.696 4.350 -0.005 0.000 0.264 4 E C -0.655 175.952 176.600 0.013 0.000 1.050 4 E CA -0.621 55.790 56.400 0.017 0.000 0.896 4 E CB 1.462 31.175 29.700 0.021 0.000 0.982 4 E HN 0.566 nan 8.360 nan 0.000 0.424 5 I N 3.465 124.041 120.570 0.011 0.000 2.692 5 I HA 0.058 4.225 4.170 -0.005 0.000 0.284 5 I C -1.691 174.427 176.117 0.002 0.000 1.159 5 I CA -1.838 59.464 61.300 0.003 0.000 1.423 5 I CB 0.287 38.291 38.000 0.007 0.000 1.380 5 I HN 0.484 nan 8.210 nan 0.000 0.580 6 P HA 0.081 nan 4.420 nan 0.000 0.271 6 P C -0.194 177.112 177.300 0.009 0.000 1.220 6 P CA -0.190 62.900 63.100 -0.016 0.000 0.768 6 P CB 0.683 32.354 31.700 -0.048 0.000 0.848 7 N N 1.859 120.579 118.700 0.033 0.000 2.036 7 N HA -0.178 4.559 4.740 -0.005 0.000 0.195 7 N C 0.987 176.590 175.510 0.155 0.000 1.037 7 N CA 1.691 54.798 53.050 0.095 0.000 0.855 7 N CB -0.562 38.013 38.487 0.147 0.000 1.033 7 N HN 0.760 nan 8.380 nan 0.000 0.423 8 H N -3.363 115.725 119.070 0.031 0.000 2.949 8 H HA 0.687 5.238 4.556 -0.009 0.000 0.310 8 H C -1.116 174.247 175.328 0.059 0.000 1.405 8 H CA -0.864 55.205 56.048 0.035 0.000 1.253 8 H CB 1.308 31.080 29.762 0.017 0.000 1.932 8 H HN -0.257 nan 8.280 nan 0.000 0.602 9 T N 0.608 115.194 114.554 0.054 0.000 3.172 9 T HA 0.161 4.508 4.350 -0.005 0.000 0.320 9 T C -1.135 173.582 174.700 0.028 0.000 1.085 9 T CA -0.758 61.329 62.100 -0.022 0.000 1.052 9 T CB 1.615 70.516 68.868 0.054 0.000 1.107 9 T HN 0.666 nan 8.240 nan 0.000 0.458 10 E N 2.959 123.145 120.200 -0.025 0.000 2.003 10 E HA 0.224 4.571 4.350 -0.005 0.000 0.279 10 E C -0.194 176.428 176.600 0.037 0.000 1.132 10 E CA -0.334 56.093 56.400 0.044 0.000 0.888 10 E CB 0.305 30.020 29.700 0.025 0.000 1.056 10 E HN 0.331 nan 8.360 nan 0.000 0.399 11 R N 3.637 124.180 120.500 0.073 0.000 2.308 11 R HA 0.376 4.713 4.340 -0.005 0.000 0.305 11 R C -0.669 175.742 176.300 0.184 0.000 1.053 11 R CA -0.392 55.759 56.100 0.084 0.000 0.957 11 R CB 0.703 31.033 30.300 0.049 0.000 1.022 11 R HN 0.435 nan 8.270 nan 0.000 0.461 12 F N 2.472 122.419 119.950 -0.006 0.000 3.034 12 F HA 0.315 4.839 4.527 -0.004 0.000 0.371 12 F C 0.589 176.398 175.800 0.015 0.000 1.233 12 F CA 0.333 58.336 58.000 0.004 0.000 1.134 12 F CB 0.915 39.916 39.000 0.002 0.000 1.495 12 F HN 0.853 nan 8.300 nan 0.000 0.563 13 G N 2.940 111.597 108.800 -0.238 0.000 2.596 13 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.295 13 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.295 13 G C 0.795 175.694 174.900 -0.001 0.000 1.240 13 G CA 0.523 45.547 45.100 -0.127 0.000 0.985 13 G HN 1.519 nan 8.290 nan 0.000 0.555 14 V N -1.009 118.931 119.914 0.043 0.000 3.510 14 V HA 0.423 4.540 4.120 -0.005 0.000 0.270 14 V C 1.331 177.476 176.094 0.086 0.000 1.201 14 V CA 1.039 63.369 62.300 0.050 0.000 1.166 14 V CB -0.579 31.255 31.823 0.017 0.000 0.825 14 V HN 0.987 nan 8.190 nan 0.000 0.484 15 V N 3.694 123.697 119.914 0.149 0.000 2.583 15 V HA 0.462 4.579 4.120 -0.005 0.000 0.287 15 V C 0.360 176.498 176.094 0.073 0.000 1.051 15 V CA -0.551 61.837 62.300 0.145 0.000 1.010 15 V CB 0.922 32.883 31.823 0.229 0.000 0.988 15 V HN 0.726 nan 8.190 nan 0.000 0.478 16 R N 5.191 125.665 120.500 -0.043 0.000 2.409 16 R HA 0.485 4.822 4.340 -0.005 0.000 0.313 16 R C -1.468 174.625 176.300 -0.344 0.000 0.953 16 R CA -0.768 55.226 56.100 -0.175 0.000 0.849 16 R CB 1.055 31.209 30.300 -0.245 0.000 1.171 16 R HN 0.485 nan 8.270 nan 0.000 0.458 17 L N 4.582 125.654 121.223 -0.252 0.000 2.313 17 L HA 0.280 4.617 4.340 -0.005 0.000 0.282 17 L C 0.219 176.879 176.870 -0.350 0.000 1.092 17 L CA -0.359 54.321 54.840 -0.267 0.000 0.831 17 L CB 0.190 42.158 42.059 -0.152 0.000 1.159 17 L HN 0.599 nan 8.230 nan 0.000 0.442 18 H N 1.348 120.268 119.070 -0.250 0.000 2.610 18 H HA 0.114 4.666 4.556 -0.006 0.000 0.336 18 H C 0.148 175.346 175.328 -0.217 0.000 1.087 18 H CA -0.498 55.392 56.048 -0.262 0.000 1.405 18 H CB 1.248 30.798 29.762 -0.352 0.000 1.460 18 H HN 0.478 nan 8.280 nan 0.000 0.538 19 E N 1.597 121.701 120.200 -0.159 0.000 2.442 19 E HA -0.009 4.338 4.350 -0.005 0.000 0.260 19 E C -0.523 176.048 176.600 -0.048 0.000 1.148 19 E CA -0.275 56.008 56.400 -0.196 0.000 0.976 19 E CB 0.535 30.027 29.700 -0.346 0.000 0.967 19 E HN 0.312 nan 8.360 nan 0.000 0.454 20 V N 3.275 123.174 119.914 -0.025 0.000 2.694 20 V HA -0.068 4.049 4.120 -0.005 0.000 0.306 20 V C 0.276 176.384 176.094 0.023 0.000 1.054 20 V CA 0.732 63.040 62.300 0.012 0.000 1.161 20 V CB 0.345 32.172 31.823 0.007 0.000 0.916 20 V HN 0.590 nan 8.190 nan 0.000 0.490 21 Q N 4.247 124.073 119.800 0.044 0.000 2.333 21 Q HA 0.432 4.769 4.340 -0.005 0.000 0.265 21 Q C -0.264 175.759 176.000 0.039 0.000 0.989 21 Q CA -0.507 55.320 55.803 0.040 0.000 0.842 21 Q CB 1.821 30.590 28.738 0.052 0.000 1.262 21 Q HN 0.588 nan 8.270 nan 0.000 0.451 22 R N 2.268 122.788 120.500 0.035 0.000 2.389 22 R HA 0.265 4.602 4.340 -0.005 0.000 0.295 22 R C -0.222 176.102 176.300 0.040 0.000 1.075 22 R CA -0.254 55.871 56.100 0.042 0.000 1.005 22 R CB 0.616 30.940 30.300 0.040 0.000 0.987 22 R HN 0.564 nan 8.270 nan 0.000 0.452 23 I N 5.035 125.634 120.570 0.048 0.000 2.598 23 I HA -0.129 4.038 4.170 -0.005 0.000 0.284 23 I C 1.277 177.425 176.117 0.050 0.000 1.140 23 I CA 0.343 61.669 61.300 0.044 0.000 1.420 23 I CB 0.697 38.728 38.000 0.053 0.000 1.387 23 I HN 0.587 nan 8.210 nan 0.000 0.553 24 L N 5.066 126.314 121.223 0.042 0.000 2.357 24 L HA 0.248 4.585 4.340 -0.005 0.000 0.211 24 L C 0.789 177.687 176.870 0.048 0.000 1.075 24 L CA 0.452 55.317 54.840 0.042 0.000 0.830 24 L CB -0.007 42.071 42.059 0.033 0.000 0.996 24 L HN 0.588 nan 8.230 nan 0.000 0.467 25 E N 0.089 120.319 120.200 0.050 0.000 2.256 25 E HA 0.209 4.556 4.350 -0.005 0.000 0.268 25 E C 0.400 177.048 176.600 0.080 0.000 0.877 25 E CA -0.377 56.058 56.400 0.058 0.000 0.757 25 E CB 2.086 31.815 29.700 0.049 0.000 1.183 25 E HN -0.012 nan 8.360 nan 0.000 0.418 26 L N 2.363 123.649 121.223 0.105 0.000 2.141 26 L HA -0.009 4.328 4.340 -0.005 0.000 0.209 26 L C 0.226 177.227 176.870 0.219 0.000 1.094 26 L CA 1.558 56.501 54.840 0.171 0.000 0.763 26 L CB -0.015 42.164 42.059 0.201 0.000 0.908 26 L HN 0.632 nan 8.230 nan 0.000 0.437 27 D N -2.123 118.379 120.400 0.171 0.000 2.470 27 D HA 0.064 4.701 4.640 -0.005 0.000 0.233 27 D C 0.595 176.956 176.300 0.101 0.000 1.372 27 D CA -0.121 53.986 54.000 0.178 0.000 0.994 27 D CB 1.289 42.221 40.800 0.221 0.000 1.377 27 D HN -0.045 nan 8.370 nan 0.000 0.586 28 S N 1.932 117.678 115.700 0.077 0.000 2.603 28 S HA 0.481 4.948 4.470 -0.005 0.000 0.220 28 S C 1.451 176.078 174.600 0.046 0.000 0.967 28 S CA 0.179 58.410 58.200 0.051 0.000 0.920 28 S CB -0.261 62.961 63.200 0.037 0.000 0.773 28 S HN 1.059 nan 8.310 nan 0.000 0.529 29 G N 1.864 110.699 108.800 0.058 0.000 2.512 29 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.240 29 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.240 29 G C -0.682 174.243 174.900 0.041 0.000 1.246 29 G CA -0.640 44.490 45.100 0.050 0.000 0.919 29 G HN 0.528 nan 8.290 nan 0.000 0.577 30 R N -0.193 120.327 120.500 0.033 0.000 2.246 30 R HA 0.517 4.854 4.340 -0.005 0.000 0.332 30 R C 0.121 176.434 176.300 0.022 0.000 0.974 30 R CA -0.628 55.488 56.100 0.027 0.000 0.837 30 R CB 1.600 31.915 30.300 0.025 0.000 1.145 30 R HN 0.476 nan 8.270 nan 0.000 0.467 31 V N 3.791 123.717 119.914 0.020 0.000 2.715 31 V HA 0.091 4.208 4.120 -0.005 0.000 0.299 31 V C 0.996 177.099 176.094 0.015 0.000 1.054 31 V CA 0.126 62.436 62.300 0.017 0.000 1.077 31 V CB 1.311 33.143 31.823 0.015 0.000 0.972 31 V HN 0.778 nan 8.190 nan 0.000 0.484 32 R N 0.769 121.277 120.500 0.014 0.000 2.555 32 R HA 0.320 4.657 4.340 -0.005 0.000 0.312 32 R C -0.905 175.402 176.300 0.011 0.000 0.938 32 R CA -0.088 56.019 56.100 0.012 0.000 1.112 32 R CB 0.651 30.958 30.300 0.012 0.000 1.535 32 R HN 0.980 nan 8.270 nan 0.000 0.525 33 D N -1.144 119.263 120.400 0.012 0.000 2.710 33 D HA 0.252 4.889 4.640 -0.005 0.000 0.276 33 D C -1.387 174.920 176.300 0.011 0.000 1.267 33 D CA -0.807 53.199 54.000 0.011 0.000 0.772 33 D CB 1.255 42.061 40.800 0.010 0.000 1.299 33 D HN -0.163 nan 8.370 nan 0.000 0.421 34 E N -0.433 119.773 120.200 0.011 0.000 2.292 34 E HA 0.598 4.945 4.350 -0.005 0.000 0.272 34 E C -1.060 175.546 176.600 0.011 0.000 0.881 34 E CA -0.804 55.603 56.400 0.011 0.000 0.754 34 E CB 2.262 31.969 29.700 0.012 0.000 1.201 34 E HN 0.170 nan 8.360 nan 0.000 0.425 35 S N 2.324 118.031 115.700 0.011 0.000 2.661 35 S HA 0.192 4.659 4.470 -0.005 0.000 0.245 35 S C -1.867 172.740 174.600 0.011 0.000 1.117 35 S CA -1.093 57.113 58.200 0.011 0.000 1.091 35 S CB 0.040 63.247 63.200 0.010 0.000 0.887 35 S HN 0.367 nan 8.310 nan 0.000 0.491 36 P HA 0.002 nan 4.420 nan 0.000 0.171 36 P C 0.134 177.442 177.300 0.012 0.000 1.189 36 P CA 0.254 63.362 63.100 0.012 0.000 0.880 36 P CB -1.226 30.482 31.700 0.012 0.000 1.564 37 A N 1.149 123.977 122.820 0.012 0.000 2.453 37 A HA -0.115 4.202 4.320 -0.005 0.000 0.293 37 A C 1.539 179.131 177.584 0.013 0.000 1.022 37 A CA 0.257 52.301 52.037 0.012 0.000 1.078 37 A CB -0.640 18.368 19.000 0.012 0.000 0.846 37 A HN 0.307 nan 8.150 nan 0.000 0.473 38 V N 4.089 124.011 119.914 0.013 0.000 3.284 38 V HA -0.164 3.953 4.120 -0.005 0.000 0.273 38 V C 2.211 178.313 176.094 0.014 0.000 1.178 38 V CA 2.162 64.470 62.300 0.014 0.000 1.177 38 V CB -1.046 30.786 31.823 0.015 0.000 0.793 38 V HN 1.052 nan 8.190 nan 0.000 0.536 39 G N 0.404 109.212 108.800 0.014 0.000 2.507 39 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.221 39 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.221 39 G C 0.532 175.441 174.900 0.015 0.000 1.119 39 G CA 1.501 46.610 45.100 0.015 0.000 0.751 39 G HN 0.648 nan 8.290 nan 0.000 0.574 40 L N -4.698 116.533 121.223 0.013 0.000 2.389 40 L HA 0.773 5.110 4.340 -0.005 0.000 0.249 40 L C -0.710 176.165 176.870 0.009 0.000 1.083 40 L CA -1.583 53.264 54.840 0.012 0.000 0.876 40 L CB 1.221 43.288 42.059 0.013 0.000 1.489 40 L HN -0.387 nan 8.230 nan 0.000 0.412 41 R N 1.201 121.703 120.500 0.004 0.000 2.310 41 R HA 0.462 4.799 4.340 -0.005 0.000 0.324 41 R C -0.947 175.352 176.300 -0.002 0.000 0.955 41 R CA -0.590 55.509 56.100 -0.001 0.000 0.830 41 R CB 1.621 31.914 30.300 -0.012 0.000 1.154 41 R HN 0.560 nan 8.270 nan 0.000 0.458 42 R N 3.449 123.950 120.500 0.002 0.000 2.265 42 R HA 0.313 4.650 4.340 -0.005 0.000 0.319 42 R C -0.988 175.311 176.300 -0.001 0.000 1.006 42 R CA -0.847 55.256 56.100 0.004 0.000 0.880 42 R CB 0.746 31.052 30.300 0.010 0.000 1.077 42 R HN 0.217 nan 8.270 nan 0.000 0.454 43 L N 4.080 125.300 121.223 -0.004 0.000 2.325 43 L HA 0.289 4.626 4.340 -0.005 0.000 0.281 43 L C 0.229 177.099 176.870 -0.001 0.000 1.004 43 L CA -0.467 54.366 54.840 -0.013 0.000 0.823 43 L CB 1.446 43.484 42.059 -0.036 0.000 1.236 43 L HN 0.544 nan 8.230 nan 0.000 0.415 44 D N 1.203 121.605 120.400 0.003 0.000 2.414 44 D HA -0.079 4.558 4.640 -0.005 0.000 0.242 44 D C 0.558 176.868 176.300 0.016 0.000 1.129 44 D CA 0.193 54.201 54.000 0.013 0.000 0.885 44 D CB 1.670 42.478 40.800 0.014 0.000 1.198 44 D HN 0.748 nan 8.370 nan 0.000 0.437 45 D N 2.711 123.130 120.400 0.031 0.000 2.144 45 D HA -0.132 4.505 4.640 -0.005 0.000 0.200 45 D C 1.749 178.072 176.300 0.038 0.000 0.978 45 D CA 1.524 55.550 54.000 0.044 0.000 0.833 45 D CB 0.186 41.027 40.800 0.069 0.000 0.961 45 D HN 0.407 nan 8.370 nan 0.000 0.470 46 A N 0.773 123.614 122.820 0.034 0.000 1.865 46 A HA -0.230 4.087 4.320 -0.005 0.000 0.217 46 A C 1.974 179.573 177.584 0.025 0.000 1.191 46 A CA 2.094 54.150 52.037 0.032 0.000 0.623 46 A CB -0.909 18.108 19.000 0.028 0.000 0.826 46 A HN 0.268 nan 8.150 nan 0.000 0.444 47 D N 0.061 120.471 120.400 0.017 0.000 2.133 47 D HA -0.170 4.467 4.640 -0.005 0.000 0.195 47 D C 1.926 178.226 176.300 0.000 0.000 0.997 47 D CA 1.231 55.237 54.000 0.009 0.000 0.840 47 D CB -0.504 40.297 40.800 0.002 0.000 0.947 47 D HN 0.464 nan 8.370 nan 0.000 0.452 48 L N 0.500 121.719 121.223 -0.008 0.000 1.989 48 L HA -0.189 4.148 4.340 -0.005 0.000 0.211 48 L C 2.659 179.523 176.870 -0.010 0.000 1.071 48 L CA 1.489 56.312 54.840 -0.029 0.000 0.749 48 L CB -0.253 41.779 42.059 -0.045 0.000 0.890 48 L HN 0.023 nan 8.230 nan 0.000 0.431 49 R N -0.430 120.080 120.500 0.016 0.000 2.096 49 R HA -0.144 4.193 4.340 -0.005 0.000 0.235 49 R C 1.817 178.143 176.300 0.043 0.000 1.127 49 R CA 1.382 57.506 56.100 0.040 0.000 0.968 49 R CB -0.689 29.652 30.300 0.068 0.000 0.861 49 R HN 0.344 nan 8.270 nan 0.000 0.440 50 D N 0.929 121.352 120.400 0.038 0.000 2.116 50 D HA -0.141 4.496 4.640 -0.005 0.000 0.193 50 D C 2.056 178.388 176.300 0.053 0.000 0.998 50 D CA 1.241 55.267 54.000 0.042 0.000 0.836 50 D CB -0.270 40.551 40.800 0.036 0.000 0.951 50 D HN 0.018 nan 8.370 nan 0.000 0.449 51 V N 0.897 120.834 119.914 0.039 0.000 2.343 51 V HA -0.208 3.909 4.120 -0.005 0.000 0.247 51 V C 2.664 178.799 176.094 0.069 0.000 1.051 51 V CA 1.099 63.424 62.300 0.042 0.000 1.036 51 V CB -0.446 31.346 31.823 -0.053 0.000 0.654 51 V HN 0.219 nan 8.190 nan 0.000 0.451 52 L N -0.402 120.847 121.223 0.044 0.000 2.083 52 L HA -0.214 4.123 4.340 -0.005 0.000 0.209 52 L C 2.517 179.425 176.870 0.063 0.000 1.083 52 L CA 1.599 56.471 54.840 0.054 0.000 0.752 52 L CB -0.586 41.490 42.059 0.028 0.000 0.899 52 L HN 0.376 nan 8.230 nan 0.000 0.433 53 E N -0.001 120.232 120.200 0.054 0.000 2.333 53 E HA -0.243 4.104 4.350 -0.005 0.000 0.200 53 E C 1.190 177.816 176.600 0.042 0.000 1.010 53 E CA 1.006 57.429 56.400 0.038 0.000 0.841 53 E CB 0.121 29.845 29.700 0.039 0.000 0.757 53 E HN 0.587 nan 8.360 nan 0.000 0.508 54 Q N -0.417 119.433 119.800 0.083 0.000 2.155 54 Q HA 0.180 4.517 4.340 -0.005 0.000 0.273 54 Q C -0.665 175.402 176.000 0.112 0.000 0.857 54 Q CA -0.144 55.699 55.803 0.067 0.000 1.116 54 Q CB 1.052 29.805 28.738 0.026 0.000 1.209 54 Q HN -0.145 nan 8.270 nan 0.000 0.460 55 T N 1.237 115.864 114.554 0.121 0.000 2.807 55 T HA 0.646 4.993 4.350 -0.005 0.000 0.279 55 T C -0.511 174.223 174.700 0.057 0.000 0.993 55 T CA -0.470 61.708 62.100 0.130 0.000 0.970 55 T CB 1.649 70.614 68.868 0.162 0.000 0.950 55 T HN 0.377 nan 8.240 nan 0.000 0.441 56 A N 3.762 126.591 122.820 0.016 0.000 2.331 56 A HA 0.679 4.996 4.320 -0.005 0.000 0.283 56 A C -0.197 177.363 177.584 -0.041 0.000 1.142 56 A CA -0.598 51.430 52.037 -0.015 0.000 0.812 56 A CB 0.107 19.081 19.000 -0.043 0.000 1.074 56 A HN 0.725 nan 8.150 nan 0.000 0.497 57 I N 3.988 124.545 120.570 -0.022 0.000 2.359 57 I HA 0.197 4.364 4.170 -0.005 0.000 0.284 57 I C -0.173 175.903 176.117 -0.068 0.000 1.018 57 I CA -0.409 60.876 61.300 -0.025 0.000 1.173 57 I CB 0.948 38.985 38.000 0.063 0.000 1.326 57 I HN 0.282 nan 8.210 nan 0.000 0.462 58 V N 7.376 127.176 119.914 -0.190 0.000 2.488 58 V HA 0.223 4.340 4.120 -0.005 0.000 0.277 58 V C 0.375 176.465 176.094 -0.007 0.000 1.046 58 V CA -0.448 61.769 62.300 -0.138 0.000 0.986 58 V CB 1.713 33.353 31.823 -0.305 0.000 0.989 58 V HN 0.396 nan 8.190 nan 0.000 0.475 59 V N 8.101 128.015 119.914 -0.000 0.000 2.304 59 V HA 0.331 4.448 4.120 -0.005 0.000 0.278 59 V C -2.293 173.795 176.094 -0.010 0.000 1.018 59 V CA -1.703 60.608 62.300 0.019 0.000 0.814 59 V CB 1.376 33.189 31.823 -0.017 0.000 1.021 59 V HN 0.748 nan 8.190 nan 0.000 0.440 60 P HA 0.406 nan 4.420 nan 0.000 0.277 60 P C -0.333 176.945 177.300 -0.036 0.000 1.240 60 P CA -0.083 63.008 63.100 -0.015 0.000 0.798 60 P CB 1.008 32.733 31.700 0.042 0.000 0.979 61 T N 0.927 115.438 114.554 -0.072 0.000 3.172 61 T HA 0.411 4.758 4.350 -0.005 0.000 0.320 61 T C -1.145 173.516 174.700 -0.064 0.000 1.085 61 T CA -0.801 61.267 62.100 -0.055 0.000 1.052 61 T CB 0.620 69.458 68.868 -0.050 0.000 1.107 61 T HN 0.348 nan 8.240 nan 0.000 0.458 62 R N 4.166 124.643 120.500 -0.039 0.000 2.651 62 R HA 0.320 4.657 4.340 -0.005 0.000 0.282 62 R C -0.359 175.939 176.300 -0.003 0.000 1.565 62 R CA -0.315 55.765 56.100 -0.034 0.000 1.661 62 R CB -0.423 29.854 30.300 -0.039 0.000 1.189 62 R HN 0.808 nan 8.270 nan 0.000 0.621 63 N N 1.312 120.019 118.700 0.011 0.000 2.862 63 N HA -0.134 4.603 4.740 -0.005 0.000 0.246 63 N C -1.167 174.348 175.510 0.008 0.000 1.101 63 N CA 0.726 53.789 53.050 0.021 0.000 0.679 63 N CB -0.512 37.990 38.487 0.026 0.000 0.986 63 N HN 0.623 nan 8.380 nan 0.000 0.557 64 E N 0.811 121.008 120.200 -0.005 0.000 2.331 64 E HA 0.174 4.521 4.350 -0.005 0.000 0.272 64 E C 0.885 177.468 176.600 -0.029 0.000 1.036 64 E CA -0.391 55.997 56.400 -0.020 0.000 0.864 64 E CB 0.843 30.521 29.700 -0.036 0.000 1.035 64 E HN 0.056 nan 8.360 nan 0.000 0.408 65 R N 2.406 122.884 120.500 -0.038 0.000 2.644 65 R HA -0.103 4.234 4.340 -0.005 0.000 0.265 65 R C 1.278 177.540 176.300 -0.064 0.000 0.985 65 R CA 0.369 56.441 56.100 -0.047 0.000 1.097 65 R CB 0.237 30.498 30.300 -0.065 0.000 0.931 65 R HN 0.539 nan 8.270 nan 0.000 0.419 66 L N 3.395 124.583 121.223 -0.057 0.000 2.168 66 L HA -0.060 4.277 4.340 -0.005 0.000 0.203 66 L C 2.262 179.080 176.870 -0.087 0.000 1.078 66 L CA 1.024 55.824 54.840 -0.067 0.000 0.780 66 L CB -0.288 41.740 42.059 -0.051 0.000 0.939 66 L HN 0.567 nan 8.230 nan 0.000 0.451 67 K N 0.167 120.520 120.400 -0.078 0.000 2.113 67 K HA -0.201 4.116 4.320 -0.005 0.000 0.208 67 K C 2.073 178.593 176.600 -0.133 0.000 1.047 67 K CA 1.198 57.432 56.287 -0.089 0.000 0.928 67 K CB -0.179 32.282 32.500 -0.066 0.000 0.716 67 K HN 0.210 nan 8.250 nan 0.000 0.446 68 L N 0.986 122.113 121.223 -0.160 0.000 2.131 68 L HA -0.150 4.187 4.340 -0.005 0.000 0.210 68 L C 2.214 178.969 176.870 -0.192 0.000 1.092 68 L CA 1.188 55.889 54.840 -0.233 0.000 0.759 68 L CB -0.307 41.595 42.059 -0.262 0.000 0.903 68 L HN 0.232 nan 8.230 nan 0.000 0.435 69 L N -1.120 120.011 121.223 -0.154 0.000 2.249 69 L HA -0.024 4.313 4.340 -0.005 0.000 0.207 69 L C 2.357 179.109 176.870 -0.197 0.000 1.090 69 L CA 1.322 56.072 54.840 -0.149 0.000 0.802 69 L CB -0.576 41.413 42.059 -0.116 0.000 0.947 69 L HN 0.082 nan 8.230 nan 0.000 0.453 70 E N 0.415 120.496 120.200 -0.198 0.000 2.017 70 E HA -0.189 4.158 4.350 -0.005 0.000 0.193 70 E C 2.031 178.460 176.600 -0.285 0.000 0.997 70 E CA 1.433 57.674 56.400 -0.266 0.000 0.804 70 E CB -0.605 28.996 29.700 -0.165 0.000 0.757 70 E HN 0.598 nan 8.360 nan 0.000 0.448 71 G N 1.253 109.936 108.800 -0.196 0.000 2.624 71 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.221 71 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.221 71 G C 1.821 176.617 174.900 -0.175 0.000 1.169 71 G CA 1.581 46.579 45.100 -0.170 0.000 0.771 71 G HN 0.272 nan 8.290 nan 0.000 0.598 72 V N 1.121 120.927 119.914 -0.179 0.000 2.233 72 V HA -0.192 3.925 4.120 -0.005 0.000 0.247 72 V C 2.990 178.988 176.094 -0.160 0.000 1.050 72 V CA 1.951 64.165 62.300 -0.144 0.000 1.010 72 V CB -0.544 31.211 31.823 -0.113 0.000 0.637 72 V HN 0.421 nan 8.190 nan 0.000 0.444 73 L N 0.737 121.792 121.223 -0.280 0.000 2.021 73 L HA -0.259 4.078 4.340 -0.005 0.000 0.215 73 L C 2.708 179.370 176.870 -0.347 0.000 1.074 73 L CA 2.240 56.827 54.840 -0.422 0.000 0.760 73 L CB -1.165 40.364 42.059 -0.883 0.000 0.889 73 L HN 0.608 nan 8.230 nan 0.000 0.433 74 S N 0.024 115.505 115.700 -0.365 0.000 2.440 74 S HA -0.144 4.323 4.470 -0.005 0.000 0.240 74 S C 1.737 176.419 174.600 0.136 0.000 1.014 74 S CA 1.316 59.559 58.200 0.072 0.000 0.980 74 S CB -0.505 62.721 63.200 0.044 0.000 0.775 74 S HN 0.513 nan 8.310 nan 0.000 0.499 75 G N 0.338 109.176 108.800 0.064 0.000 3.020 75 G HA2 0.353 4.310 3.960 -0.005 0.000 0.217 75 G HA3 0.353 4.310 3.960 -0.005 0.000 0.217 75 G C 0.430 175.454 174.900 0.205 0.000 1.144 75 G CA -0.480 44.696 45.100 0.126 0.000 0.760 75 G HN 0.548 nan 8.290 nan 0.000 0.548 76 I N 2.191 122.855 120.570 0.155 0.000 2.598 76 I HA 0.116 4.283 4.170 -0.005 0.000 0.284 76 I C -2.015 174.242 176.117 0.233 0.000 1.140 76 I CA -1.548 59.849 61.300 0.160 0.000 1.420 76 I CB 0.829 38.904 38.000 0.125 0.000 1.387 76 I HN -0.107 nan 8.210 nan 0.000 0.553 77 P HA -0.085 nan 4.420 nan 0.000 0.265 77 P C 0.581 178.005 177.300 0.207 0.000 1.187 77 P CA 0.316 63.553 63.100 0.227 0.000 0.766 77 P CB 0.435 32.170 31.700 0.058 0.000 0.820 78 H N 3.722 122.879 119.070 0.145 0.000 2.353 78 H HA -0.204 4.349 4.556 -0.005 0.000 0.298 78 H C 1.396 176.772 175.328 0.080 0.000 1.103 78 H CA 2.274 58.383 56.048 0.100 0.000 1.293 78 H CB 0.126 29.936 29.762 0.079 0.000 1.372 78 H HN 0.440 nan 8.280 nan 0.000 0.501 79 E N 0.414 120.627 120.200 0.021 0.000 2.478 79 E HA 0.058 4.405 4.350 -0.005 0.000 0.198 79 E C 0.667 177.231 176.600 -0.060 0.000 1.046 79 E CA 0.635 56.994 56.400 -0.068 0.000 0.870 79 E CB -0.144 29.588 29.700 0.053 0.000 0.818 79 E HN 0.514 nan 8.360 nan 0.000 0.527 80 A N 1.748 124.556 122.820 -0.020 0.000 2.327 80 A HA 0.384 4.701 4.320 -0.005 0.000 0.283 80 A C -0.253 177.333 177.584 0.003 0.000 1.127 80 A CA -0.685 51.360 52.037 0.014 0.000 0.810 80 A CB 0.494 19.524 19.000 0.050 0.000 1.066 80 A HN 0.203 nan 8.150 nan 0.000 0.492 81 L N 3.258 124.490 121.223 0.015 0.000 2.361 81 L HA 0.363 4.700 4.340 -0.005 0.000 0.278 81 L C -0.324 176.567 176.870 0.034 0.000 1.113 81 L CA 0.250 55.105 54.840 0.024 0.000 0.849 81 L CB -0.122 41.957 42.059 0.033 0.000 1.155 81 L HN 0.532 nan 8.230 nan 0.000 0.452 82 I N 6.623 127.222 120.570 0.048 0.000 2.352 82 I HA 0.183 4.350 4.170 -0.005 0.000 0.290 82 I C -0.360 175.771 176.117 0.023 0.000 1.036 82 I CA 0.003 61.331 61.300 0.046 0.000 1.336 82 I CB 0.590 38.641 38.000 0.084 0.000 1.407 82 I HN 0.476 nan 8.210 nan 0.000 0.497 83 L N 7.631 128.852 121.223 -0.003 0.000 2.318 83 L HA 0.409 4.746 4.340 -0.005 0.000 0.277 83 L C -0.625 176.204 176.870 -0.069 0.000 1.008 83 L CA -0.634 54.192 54.840 -0.024 0.000 0.846 83 L CB 1.591 43.649 42.059 -0.000 0.000 1.220 83 L HN 0.298 nan 8.230 nan 0.000 0.423 84 V N 3.423 123.268 119.914 -0.115 0.000 2.385 84 V HA 0.401 4.518 4.120 -0.005 0.000 0.269 84 V C 0.570 176.431 176.094 -0.388 0.000 1.043 84 V CA -0.353 61.845 62.300 -0.170 0.000 0.906 84 V CB 1.378 33.127 31.823 -0.124 0.000 0.995 84 V HN 0.777 nan 8.190 nan 0.000 0.467 85 A N 4.341 126.895 122.820 -0.443 0.000 2.540 85 A HA 0.614 4.931 4.320 -0.005 0.000 0.340 85 A C 0.271 177.514 177.584 -0.569 0.000 1.424 85 A CA -0.195 51.312 52.037 -0.883 0.000 0.940 85 A CB 0.574 19.277 19.000 -0.495 0.000 1.149 85 A HN 0.692 nan 8.150 nan 0.000 0.505 86 S N 1.276 116.647 115.700 -0.549 0.000 2.616 86 S HA 0.471 4.938 4.470 -0.005 0.000 0.277 86 S C 0.380 174.578 174.600 -0.671 0.000 1.234 86 S CA -0.446 57.552 58.200 -0.336 0.000 1.028 86 S CB 0.596 63.852 63.200 0.093 0.000 0.988 86 S HN 0.699 nan 8.310 nan 0.000 0.522 87 N N 1.540 119.886 118.700 -0.590 0.000 2.471 87 N HA 0.227 4.964 4.740 -0.005 0.000 0.270 87 N C -0.868 174.488 175.510 -0.257 0.000 1.490 87 N CA -0.204 52.393 53.050 -0.754 0.000 0.850 87 N CB 0.409 38.691 38.487 -0.341 0.000 1.411 87 N HN 0.391 nan 8.380 nan 0.000 0.488 88 S N -0.472 115.193 115.700 -0.059 0.000 2.634 88 S HA 0.206 4.673 4.470 -0.005 0.000 0.261 88 S C 0.421 175.171 174.600 0.250 0.000 1.271 88 S CA -0.475 57.799 58.200 0.124 0.000 0.985 88 S CB 0.827 64.124 63.200 0.161 0.000 0.968 88 S HN 0.393 nan 8.310 nan 0.000 0.568 89 S N 1.505 117.294 115.700 0.149 0.000 2.558 89 S HA 0.062 4.529 4.470 -0.005 0.000 0.291 89 S C -1.714 172.965 174.600 0.132 0.000 1.306 89 S CA -0.793 57.475 58.200 0.114 0.000 1.056 89 S CB 0.050 63.293 63.200 0.073 0.000 0.836 89 S HN 0.314 nan 8.310 nan 0.000 0.504 90 P HA -0.212 nan 4.420 nan 0.000 0.218 90 P C 0.800 178.174 177.300 0.122 0.000 1.165 90 P CA 2.146 65.266 63.100 0.034 0.000 0.922 90 P CB -0.113 31.586 31.700 -0.001 0.000 0.794 91 D N -2.226 118.224 120.400 0.083 0.000 2.305 91 D HA -0.051 4.586 4.640 -0.005 0.000 0.206 91 D C 1.826 178.167 176.300 0.067 0.000 0.974 91 D CA 0.529 54.570 54.000 0.068 0.000 0.871 91 D CB -0.941 39.879 40.800 0.034 0.000 0.947 91 D HN 0.047 nan 8.370 nan 0.000 0.516 92 R N -0.342 120.209 120.500 0.084 0.000 2.103 92 R HA -0.132 4.205 4.340 -0.005 0.000 0.242 92 R C 1.977 178.341 176.300 0.106 0.000 1.142 92 R CA 1.119 57.266 56.100 0.077 0.000 0.960 92 R CB -0.747 29.600 30.300 0.077 0.000 0.858 92 R HN 0.287 nan 8.270 nan 0.000 0.439 93 F N 2.064 122.035 119.950 0.035 0.000 2.216 93 F HA -0.260 4.264 4.527 -0.005 0.000 0.300 93 F C 2.587 178.399 175.800 0.019 0.000 1.085 93 F CA 1.944 59.976 58.000 0.054 0.000 1.326 93 F CB -0.254 38.823 39.000 0.128 0.000 1.027 93 F HN 0.009 nan 8.300 nan 0.000 0.497 94 Q N 0.496 120.247 119.800 -0.082 0.000 2.046 94 Q HA -0.198 4.139 4.340 -0.005 0.000 0.200 94 Q C 2.137 178.025 176.000 -0.186 0.000 0.975 94 Q CA 2.363 58.056 55.803 -0.182 0.000 0.836 94 Q CB -0.388 28.323 28.738 -0.044 0.000 0.896 94 Q HN 0.527 nan 8.270 nan 0.000 0.428 95 M N -0.102 119.437 119.600 -0.101 0.000 2.143 95 M HA -0.238 4.239 4.480 -0.005 0.000 0.258 95 M C 1.975 178.202 176.300 -0.122 0.000 1.071 95 M CA 1.983 57.233 55.300 -0.085 0.000 1.088 95 M CB -0.445 32.129 32.600 -0.043 0.000 1.360 95 M HN 0.316 nan 8.290 nan 0.000 0.404 96 E N 0.243 120.339 120.200 -0.173 0.000 2.028 96 E HA -0.146 4.201 4.350 -0.005 0.000 0.191 96 E C 2.153 178.607 176.600 -0.243 0.000 0.988 96 E CA 1.121 57.405 56.400 -0.193 0.000 0.799 96 E CB 0.001 29.601 29.700 -0.166 0.000 0.755 96 E HN 0.439 nan 8.360 nan 0.000 0.447 97 R N 0.917 121.174 120.500 -0.404 0.000 2.083 97 R HA -0.170 4.167 4.340 -0.005 0.000 0.237 97 R C 1.928 178.134 176.300 -0.156 0.000 1.137 97 R CA 1.589 57.507 56.100 -0.302 0.000 0.951 97 R CB -0.475 29.605 30.300 -0.366 0.000 0.851 97 R HN 0.217 nan 8.270 nan 0.000 0.434 98 D N 1.306 121.620 120.400 -0.143 0.000 2.108 98 D HA -0.207 4.430 4.640 -0.005 0.000 0.190 98 D C 1.899 178.174 176.300 -0.041 0.000 0.995 98 D CA 0.895 54.849 54.000 -0.078 0.000 0.834 98 D CB -0.633 40.125 40.800 -0.069 0.000 0.967 98 D HN 0.027 nan 8.370 nan 0.000 0.446 99 L N 0.757 121.950 121.223 -0.050 0.000 2.064 99 L HA -0.191 4.146 4.340 -0.005 0.000 0.216 99 L C 2.179 179.062 176.870 0.021 0.000 1.077 99 L CA 1.649 56.476 54.840 -0.022 0.000 0.766 99 L CB -1.009 41.016 42.059 -0.057 0.000 0.890 99 L HN 0.130 nan 8.230 nan 0.000 0.435 100 L N -0.170 121.052 121.223 -0.002 0.000 2.179 100 L HA -0.098 4.239 4.340 -0.005 0.000 0.208 100 L C 2.520 179.455 176.870 0.108 0.000 1.096 100 L CA 1.539 56.415 54.840 0.061 0.000 0.779 100 L CB -0.543 41.520 42.059 0.007 0.000 0.922 100 L HN 0.351 nan 8.230 nan 0.000 0.443 101 E N -0.413 119.816 120.200 0.048 0.000 2.077 101 E HA -0.281 4.066 4.350 -0.005 0.000 0.193 101 E C 2.026 178.682 176.600 0.093 0.000 0.989 101 E CA 1.332 57.763 56.400 0.052 0.000 0.800 101 E CB -0.063 29.637 29.700 -0.000 0.000 0.746 101 E HN 0.621 nan 8.360 nan 0.000 0.452 102 E N -0.535 119.720 120.200 0.092 0.000 2.153 102 E HA -0.184 4.163 4.350 -0.005 0.000 0.194 102 E C 1.810 178.509 176.600 0.165 0.000 0.988 102 E CA 0.711 57.182 56.400 0.118 0.000 0.811 102 E CB -0.088 29.666 29.700 0.090 0.000 0.746 102 E HN 0.212 nan 8.360 nan 0.000 0.466 103 F N 1.121 121.092 119.950 0.035 0.000 2.039 103 F HA -0.098 4.426 4.527 -0.005 0.000 0.294 103 F C 2.197 178.026 175.800 0.049 0.000 1.130 103 F CA 1.671 59.689 58.000 0.030 0.000 1.189 103 F CB -0.809 38.198 39.000 0.012 0.000 0.983 103 F HN 0.001 nan 8.300 nan 0.000 0.471 104 A N -0.810 122.056 122.820 0.076 0.000 1.948 104 A HA -0.299 4.018 4.320 -0.005 0.000 0.220 104 A C 2.086 179.663 177.584 -0.012 0.000 1.177 104 A CA 2.143 54.177 52.037 -0.005 0.000 0.636 104 A CB -1.427 17.632 19.000 0.099 0.000 0.815 104 A HN 0.693 nan 8.150 nan 0.000 0.449 105 H N 0.084 119.124 119.070 -0.050 0.000 2.253 105 H HA -0.061 4.492 4.556 -0.005 0.000 0.296 105 H C 1.775 177.055 175.328 -0.080 0.000 1.074 105 H CA 2.213 58.234 56.048 -0.045 0.000 1.263 105 H CB -0.434 29.315 29.762 -0.021 0.000 1.363 105 H HN 0.346 nan 8.280 nan 0.000 0.489 106 L N -0.261 120.863 121.223 -0.166 0.000 2.131 106 L HA -0.134 4.203 4.340 -0.005 0.000 0.210 106 L C 2.142 178.851 176.870 -0.268 0.000 1.092 106 L CA 1.793 56.490 54.840 -0.239 0.000 0.759 106 L CB -0.575 41.407 42.059 -0.128 0.000 0.903 106 L HN 0.519 nan 8.230 nan 0.000 0.435 107 T N -4.345 110.004 114.554 -0.341 0.000 3.144 107 T HA 0.106 4.453 4.350 -0.005 0.000 0.249 107 T C 0.534 175.136 174.700 -0.163 0.000 1.089 107 T CA -0.252 61.656 62.100 -0.320 0.000 0.989 107 T CB -0.043 68.474 68.868 -0.584 0.000 0.992 107 T HN 0.240 nan 8.240 nan 0.000 0.540 108 E N 0.881 120.987 120.200 -0.155 0.000 2.230 108 E HA -0.210 4.137 4.350 -0.005 0.000 0.206 108 E C -0.029 176.575 176.600 0.007 0.000 1.309 108 E CA 0.419 56.776 56.400 -0.071 0.000 0.697 108 E CB -1.100 28.566 29.700 -0.057 0.000 1.146 108 E HN 0.930 nan 8.360 nan 0.000 0.363 109 R N -1.169 119.323 120.500 -0.013 0.000 2.680 109 R HA 0.662 4.999 4.340 -0.005 0.000 0.269 109 R C -3.068 173.245 176.300 0.022 0.000 1.026 109 R CA -1.914 54.184 56.100 -0.004 0.000 0.889 109 R CB 1.188 31.464 30.300 -0.040 0.000 1.241 109 R HN -0.169 nan 8.270 nan 0.000 0.463 110 P HA 0.339 nan 4.420 nan 0.000 0.285 110 P C -1.149 176.194 177.300 0.072 0.000 1.259 110 P CA -0.356 62.780 63.100 0.060 0.000 0.794 110 P CB 1.736 33.472 31.700 0.061 0.000 0.940 111 A N 3.661 126.534 122.820 0.089 0.000 2.430 111 A HA 0.801 5.118 4.320 -0.005 0.000 0.300 111 A C -0.853 176.779 177.584 0.080 0.000 1.124 111 A CA -0.845 51.241 52.037 0.083 0.000 0.766 111 A CB 1.144 20.197 19.000 0.088 0.000 1.328 111 A HN 0.494 nan 8.150 nan 0.000 0.424 112 L N 0.691 121.941 121.223 0.044 0.000 2.319 112 L HA 0.771 5.108 4.340 -0.005 0.000 0.267 112 L C -0.654 176.189 176.870 -0.044 0.000 1.011 112 L CA -0.671 54.167 54.840 -0.004 0.000 0.818 112 L CB 2.019 44.033 42.059 -0.075 0.000 1.316 112 L HN 0.731 nan 8.230 nan 0.000 0.432 113 I N 1.821 122.367 120.570 -0.040 0.000 2.680 113 I HA 0.498 4.665 4.170 -0.005 0.000 0.291 113 I C -1.706 174.470 176.117 0.098 0.000 1.244 113 I CA -0.353 60.924 61.300 -0.038 0.000 1.042 113 I CB 1.801 39.794 38.000 -0.012 0.000 1.277 113 I HN 0.572 nan 8.210 nan 0.000 0.423 114 F N 5.795 125.686 119.950 -0.099 0.000 2.626 114 F HA 0.591 5.115 4.527 -0.005 0.000 0.311 114 F C -1.425 174.404 175.800 0.049 0.000 1.088 114 F CA -0.734 57.235 58.000 -0.051 0.000 0.949 114 F CB 1.290 39.937 39.000 -0.589 0.000 1.322 114 F HN 0.420 nan 8.300 nan 0.000 0.461 115 H N 2.702 121.764 119.070 -0.013 0.000 2.511 115 H HA 0.235 4.788 4.556 -0.005 0.000 0.328 115 H C 0.635 175.957 175.328 -0.011 0.000 1.044 115 H CA -0.045 55.797 56.048 -0.343 0.000 1.212 115 H CB 2.053 31.175 29.762 -1.067 0.000 1.428 115 H HN 1.076 nan 8.280 nan 0.000 0.483 116 Q N 3.517 123.262 119.800 -0.093 0.000 2.242 116 Q HA -0.213 4.124 4.340 -0.005 0.000 0.211 116 Q C 0.911 177.003 176.000 0.154 0.000 0.992 116 Q CA 1.968 57.827 55.803 0.094 0.000 0.889 116 Q CB 0.332 29.037 28.738 -0.054 0.000 0.913 116 Q HN 0.522 nan 8.270 nan 0.000 0.422 117 K N 0.330 120.903 120.400 0.289 0.000 2.393 117 K HA -0.006 4.311 4.320 -0.005 0.000 0.193 117 K C -0.261 176.403 176.600 0.107 0.000 1.026 117 K CA -0.002 56.403 56.287 0.197 0.000 1.064 117 K CB 0.365 32.986 32.500 0.201 0.000 0.833 117 K HN 0.173 nan 8.250 nan 0.000 0.521 118 D N 1.451 121.924 120.400 0.121 0.000 2.662 118 D HA -0.078 4.559 4.640 -0.005 0.000 0.233 118 D C -1.808 174.538 176.300 0.077 0.000 1.129 118 D CA -0.905 53.143 54.000 0.080 0.000 0.851 118 D CB 1.141 42.059 40.800 0.196 0.000 1.152 118 D HN -0.025 nan 8.370 nan 0.000 0.507 119 P HA -0.082 nan 4.420 nan 0.000 0.220 119 P C 0.911 178.230 177.300 0.032 0.000 1.148 119 P CA 1.442 64.555 63.100 0.022 0.000 0.803 119 P CB 0.165 31.861 31.700 -0.005 0.000 0.782 120 A N -0.532 122.313 122.820 0.041 0.000 1.930 120 A HA -0.137 4.180 4.320 -0.005 0.000 0.217 120 A C 2.124 179.780 177.584 0.120 0.000 1.175 120 A CA 1.234 53.303 52.037 0.053 0.000 0.627 120 A CB -1.546 17.451 19.000 -0.005 0.000 0.815 120 A HN 0.125 nan 8.150 nan 0.000 0.443 121 L N -0.791 120.518 121.223 0.142 0.000 2.131 121 L HA -0.186 4.151 4.340 -0.005 0.000 0.210 121 L C 3.054 179.943 176.870 0.031 0.000 1.092 121 L CA 0.830 55.715 54.840 0.074 0.000 0.759 121 L CB -0.613 41.485 42.059 0.066 0.000 0.903 121 L HN 0.457 nan 8.230 nan 0.000 0.435 122 A N -0.067 122.778 122.820 0.042 0.000 1.835 122 A HA -0.243 4.074 4.320 -0.005 0.000 0.215 122 A C 2.242 179.839 177.584 0.022 0.000 1.199 122 A CA 1.707 53.759 52.037 0.026 0.000 0.615 122 A CB -0.574 18.441 19.000 0.026 0.000 0.838 122 A HN 0.304 nan 8.150 nan 0.000 0.444 123 E N 0.230 120.450 120.200 0.033 0.000 2.048 123 E HA -0.238 4.109 4.350 -0.005 0.000 0.202 123 E C 2.255 178.876 176.600 0.034 0.000 1.021 123 E CA 1.808 58.229 56.400 0.036 0.000 0.825 123 E CB -0.868 28.866 29.700 0.056 0.000 0.756 123 E HN 0.470 nan 8.360 nan 0.000 0.454 124 A N 0.866 123.714 122.820 0.045 0.000 1.896 124 A HA -0.241 4.076 4.320 -0.005 0.000 0.220 124 A C 2.596 180.174 177.584 -0.010 0.000 1.206 124 A CA 2.218 54.268 52.037 0.022 0.000 0.647 124 A CB -1.030 17.972 19.000 0.004 0.000 0.828 124 A HN 0.348 nan 8.150 nan 0.000 0.455 125 L N -1.508 119.706 121.223 -0.015 0.000 2.056 125 L HA -0.199 4.138 4.340 -0.005 0.000 0.207 125 L C 2.842 179.721 176.870 0.016 0.000 1.078 125 L CA 1.479 56.323 54.840 0.008 0.000 0.749 125 L CB -0.653 41.430 42.059 0.040 0.000 0.901 125 L HN 0.375 nan 8.230 nan 0.000 0.433 126 R N 0.364 120.864 120.500 -0.001 0.000 2.133 126 R HA -0.252 4.085 4.340 -0.005 0.000 0.245 126 R C 2.419 178.714 176.300 -0.009 0.000 1.137 126 R CA 1.842 57.932 56.100 -0.016 0.000 0.947 126 R CB -0.751 29.544 30.300 -0.009 0.000 0.865 126 R HN 0.411 nan 8.270 nan 0.000 0.437 127 A N 0.543 123.365 122.820 0.003 0.000 1.902 127 A HA -0.078 4.239 4.320 -0.005 0.000 0.217 127 A C 2.213 179.799 177.584 0.004 0.000 1.181 127 A CA 1.693 53.733 52.037 0.005 0.000 0.623 127 A CB -0.847 18.160 19.000 0.011 0.000 0.818 127 A HN 0.502 nan 8.150 nan 0.000 0.443 128 G N -1.365 107.438 108.800 0.006 0.000 3.061 128 G HA2 0.360 4.317 3.960 -0.005 0.000 0.208 128 G HA3 0.360 4.317 3.960 -0.005 0.000 0.208 128 G C 1.075 176.000 174.900 0.041 0.000 1.175 128 G CA 0.548 45.656 45.100 0.013 0.000 0.812 128 G HN 1.594 nan 8.290 nan 0.000 0.523 129 G N -0.723 108.092 108.800 0.025 0.000 2.305 129 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.287 129 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.287 129 G C 0.000 174.923 174.900 0.038 0.000 1.036 129 G CA 0.573 45.679 45.100 0.010 0.000 0.887 129 G HN 0.730 nan 8.290 nan 0.000 0.505 130 Y N 0.381 120.613 120.300 -0.113 0.000 2.658 130 Y HA 0.483 5.030 4.550 -0.005 0.000 0.362 130 Y C -1.639 174.110 175.900 -0.251 0.000 1.017 130 Y CA -1.987 56.032 58.100 -0.136 0.000 1.134 130 Y CB 1.669 40.123 38.460 -0.009 0.000 1.144 130 Y HN 0.116 nan 8.280 nan 0.000 0.655 131 P HA -0.005 nan 4.420 nan 0.000 0.249 131 P C 0.481 177.599 177.300 -0.303 0.000 1.229 131 P CA 1.012 63.918 63.100 -0.323 0.000 0.788 131 P CB 0.167 31.695 31.700 -0.288 0.000 1.072 132 H N 1.471 120.397 119.070 -0.240 0.000 2.387 132 H HA -0.052 4.502 4.556 -0.005 0.000 0.299 132 H C -0.699 174.652 175.328 0.038 0.000 1.099 132 H CA 1.581 57.550 56.048 -0.133 0.000 1.315 132 H CB -2.032 27.579 29.762 -0.251 0.000 1.380 132 H HN 0.341 nan 8.280 nan 0.000 0.513 133 P HA 0.056 nan 4.420 nan 0.000 0.249 133 P C -0.199 177.131 177.300 0.049 0.000 1.229 133 P CA 0.503 63.559 63.100 -0.074 0.000 0.788 133 P CB 0.161 31.690 31.700 -0.285 0.000 1.072 134 I N -0.263 120.329 120.570 0.037 0.000 2.575 134 I HA 0.327 4.494 4.170 -0.005 0.000 0.285 134 I C 1.273 177.421 176.117 0.051 0.000 1.085 134 I CA -0.209 61.111 61.300 0.033 0.000 1.403 134 I CB 0.815 38.820 38.000 0.007 0.000 1.409 134 I HN -0.052 nan 8.210 nan 0.000 0.557 135 G N 3.019 111.846 108.800 0.046 0.000 2.932 135 G HA2 0.265 4.222 3.960 -0.005 0.000 0.283 135 G HA3 0.265 4.222 3.960 -0.005 0.000 0.283 135 G C 0.456 175.373 174.900 0.028 0.000 1.336 135 G CA -0.295 44.832 45.100 0.045 0.000 1.056 135 G HN 0.611 nan 8.290 nan 0.000 0.522 136 E N 0.542 120.757 120.200 0.024 0.000 2.132 136 E HA -0.264 4.083 4.350 -0.005 0.000 0.218 136 E C 1.938 178.546 176.600 0.014 0.000 1.058 136 E CA 2.120 58.529 56.400 0.016 0.000 0.882 136 E CB -0.200 29.509 29.700 0.014 0.000 0.774 136 E HN 0.657 nan 8.360 nan 0.000 0.467 137 D N -0.733 119.676 120.400 0.015 0.000 2.403 137 D HA -0.031 4.606 4.640 -0.005 0.000 0.227 137 D C 1.223 177.530 176.300 0.012 0.000 0.995 137 D CA 1.012 55.019 54.000 0.012 0.000 0.928 137 D CB -0.444 40.364 40.800 0.013 0.000 0.887 137 D HN 0.366 nan 8.370 nan 0.000 0.529 138 G N -0.518 108.291 108.800 0.014 0.000 2.148 138 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.254 138 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.254 138 G C -0.026 174.884 174.900 0.017 0.000 0.981 138 G CA 0.451 45.558 45.100 0.012 0.000 0.670 138 G HN 0.444 nan 8.290 nan 0.000 0.528 139 L N -0.313 120.924 121.223 0.023 0.000 2.301 139 L HA 0.667 5.004 4.340 -0.005 0.000 0.264 139 L C 0.938 177.831 176.870 0.038 0.000 1.016 139 L CA -1.582 53.276 54.840 0.031 0.000 0.821 139 L CB 1.913 43.991 42.059 0.032 0.000 1.346 139 L HN -0.107 nan 8.230 nan 0.000 0.429 140 V N 2.409 122.350 119.914 0.044 0.000 2.599 140 V HA 0.042 4.159 4.120 -0.005 0.000 0.300 140 V C 0.558 176.686 176.094 0.056 0.000 1.034 140 V CA -0.279 62.049 62.300 0.047 0.000 1.115 140 V CB 0.208 32.059 31.823 0.046 0.000 0.934 140 V HN 0.710 nan 8.190 nan 0.000 0.485 141 R N 3.466 124.007 120.500 0.068 0.000 2.679 141 R HA 0.374 4.711 4.340 -0.005 0.000 0.269 141 R C 0.008 176.346 176.300 0.062 0.000 1.076 141 R CA -0.497 55.645 56.100 0.070 0.000 1.160 141 R CB 0.023 30.377 30.300 0.090 0.000 1.054 141 R HN 0.576 nan 8.270 nan 0.000 0.507 142 S N -0.364 115.362 115.700 0.042 0.000 2.580 142 S HA 0.600 5.067 4.470 -0.005 0.000 0.274 142 S C 0.404 175.020 174.600 0.027 0.000 1.329 142 S CA 0.094 58.307 58.200 0.022 0.000 1.036 142 S CB 1.347 64.549 63.200 0.002 0.000 0.919 142 S HN 0.899 nan 8.310 nan 0.000 0.515 143 G N 0.814 109.623 108.800 0.015 0.000 2.352 143 G HA2 0.222 4.179 3.960 -0.005 0.000 0.303 143 G HA3 0.222 4.179 3.960 -0.005 0.000 0.303 143 G C -0.129 174.784 174.900 0.021 0.000 1.593 143 G CA -0.567 44.541 45.100 0.012 0.000 0.963 143 G HN 0.515 nan 8.290 nan 0.000 0.685 144 K N 0.938 121.336 120.400 -0.004 0.000 2.009 144 K HA 0.035 4.352 4.320 -0.005 0.000 0.210 144 K C 2.881 179.508 176.600 0.045 0.000 1.049 144 K CA 3.228 59.517 56.287 0.003 0.000 0.929 144 K CB -0.682 31.804 32.500 -0.023 0.000 0.714 144 K HN 1.212 nan 8.250 nan 0.000 0.440 145 A N 0.752 123.622 122.820 0.083 0.000 1.896 145 A HA -0.295 4.022 4.320 -0.005 0.000 0.220 145 A C 2.086 179.748 177.584 0.129 0.000 1.206 145 A CA 2.481 54.607 52.037 0.148 0.000 0.647 145 A CB -0.985 18.178 19.000 0.272 0.000 0.828 145 A HN 0.547 nan 8.150 nan 0.000 0.455 146 E N -0.506 119.768 120.200 0.123 0.000 2.085 146 E HA -0.031 4.316 4.350 -0.005 0.000 0.194 146 E C 2.155 178.801 176.600 0.077 0.000 0.994 146 E CA 1.161 57.590 56.400 0.048 0.000 0.801 146 E CB -0.735 29.004 29.700 0.065 0.000 0.743 146 E HN 0.585 nan 8.360 nan 0.000 0.453 147 G N 0.801 109.663 108.800 0.103 0.000 2.586 147 G HA2 -0.365 3.592 3.960 -0.005 0.000 0.218 147 G HA3 -0.365 3.592 3.960 -0.005 0.000 0.218 147 G C 1.580 176.619 174.900 0.231 0.000 1.216 147 G CA 1.408 46.607 45.100 0.165 0.000 0.786 147 G HN 0.158 nan 8.290 nan 0.000 0.583 148 M N -0.095 119.618 119.600 0.190 0.000 2.144 148 M HA -0.052 4.425 4.480 -0.005 0.000 0.260 148 M C 2.598 179.008 176.300 0.183 0.000 1.067 148 M CA 1.182 56.634 55.300 0.253 0.000 1.095 148 M CB -0.388 32.288 32.600 0.126 0.000 1.365 148 M HN 0.271 nan 8.290 nan 0.000 0.406 149 I N 0.064 120.683 120.570 0.081 0.000 2.142 149 I HA -0.330 3.837 4.170 -0.005 0.000 0.240 149 I C 2.209 178.294 176.117 -0.053 0.000 1.078 149 I CA 1.367 62.652 61.300 -0.024 0.000 1.343 149 I CB -0.443 37.502 38.000 -0.092 0.000 1.046 149 I HN 0.268 nan 8.210 nan 0.000 0.405 150 L N 0.469 121.675 121.223 -0.027 0.000 2.042 150 L HA -0.223 4.114 4.340 -0.005 0.000 0.210 150 L C 2.819 179.606 176.870 -0.139 0.000 1.076 150 L CA 1.370 56.103 54.840 -0.179 0.000 0.749 150 L CB -0.839 41.074 42.059 -0.244 0.000 0.893 150 L HN 0.273 nan 8.230 nan 0.000 0.432 151 A N 0.066 122.970 122.820 0.140 0.000 1.972 151 A HA -0.123 4.194 4.320 -0.005 0.000 0.219 151 A C 2.251 179.902 177.584 0.111 0.000 1.169 151 A CA 1.284 53.459 52.037 0.230 0.000 0.635 151 A CB -0.531 18.670 19.000 0.334 0.000 0.810 151 A HN 0.375 nan 8.150 nan 0.000 0.446 152 L N -0.761 120.503 121.223 0.069 0.000 2.072 152 L HA -0.113 4.224 4.340 -0.005 0.000 0.205 152 L C 2.488 179.323 176.870 -0.058 0.000 1.079 152 L CA 0.772 55.622 54.840 0.017 0.000 0.752 152 L CB -0.704 41.371 42.059 0.027 0.000 0.906 152 L HN 0.214 nan 8.230 nan 0.000 0.436 153 V N 0.075 119.905 119.914 -0.140 0.000 2.252 153 V HA -0.334 3.783 4.120 -0.005 0.000 0.249 153 V C 2.312 178.235 176.094 -0.286 0.000 1.056 153 V CA 2.213 64.349 62.300 -0.273 0.000 1.022 153 V CB -0.674 30.887 31.823 -0.437 0.000 0.641 153 V HN 0.216 nan 8.190 nan 0.000 0.445 154 F N 0.392 120.215 119.950 -0.212 0.000 2.146 154 F HA -0.058 4.466 4.527 -0.005 0.000 0.298 154 F C 2.448 178.220 175.800 -0.047 0.000 1.096 154 F CA 1.319 59.234 58.000 -0.142 0.000 1.275 154 F CB -1.004 37.870 39.000 -0.209 0.000 1.008 154 F HN 0.073 nan 8.300 nan 0.000 0.480 155 A N 0.478 123.365 122.820 0.111 0.000 1.869 155 A HA -0.248 4.069 4.320 -0.005 0.000 0.218 155 A C 2.450 180.035 177.584 0.001 0.000 1.203 155 A CA 2.447 54.505 52.037 0.035 0.000 0.638 155 A CB -1.504 17.484 19.000 -0.020 0.000 0.831 155 A HN 0.343 nan 8.150 nan 0.000 0.450 156 A N -0.365 122.433 122.820 -0.035 0.000 1.859 156 A HA -0.168 4.149 4.320 -0.005 0.000 0.217 156 A C 2.201 179.762 177.584 -0.037 0.000 1.198 156 A CA 1.802 53.805 52.037 -0.057 0.000 0.629 156 A CB -0.892 18.060 19.000 -0.081 0.000 0.830 156 A HN 0.526 nan 8.150 nan 0.000 0.446 157 L N 0.429 121.636 121.223 -0.027 0.000 2.127 157 L HA -0.174 4.163 4.340 -0.005 0.000 0.211 157 L C 2.506 179.408 176.870 0.053 0.000 1.089 157 L CA 1.637 56.484 54.840 0.013 0.000 0.757 157 L CB -0.466 41.637 42.059 0.073 0.000 0.899 157 L HN 0.643 nan 8.230 nan 0.000 0.434 158 S N -0.817 114.946 115.700 0.106 0.000 2.634 158 S HA 0.162 4.629 4.470 -0.005 0.000 0.221 158 S C 1.441 176.055 174.600 0.023 0.000 0.952 158 S CA 0.201 58.468 58.200 0.110 0.000 0.930 158 S CB 0.173 63.489 63.200 0.193 0.000 0.780 158 S HN 0.514 nan 8.310 nan 0.000 0.498 159 G N 2.006 110.797 108.800 -0.016 0.000 2.258 159 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.274 159 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.274 159 G C 0.131 174.989 174.900 -0.071 0.000 1.021 159 G CA 0.041 45.110 45.100 -0.052 0.000 0.798 159 G HN 0.479 nan 8.290 nan 0.000 0.507 160 R N -0.797 119.665 120.500 -0.064 0.000 2.560 160 R HA 0.494 4.831 4.340 -0.005 0.000 0.270 160 R C 1.450 177.631 176.300 -0.198 0.000 1.074 160 R CA -0.601 55.441 56.100 -0.097 0.000 1.140 160 R CB 0.527 30.798 30.300 -0.048 0.000 1.073 160 R HN 0.408 nan 8.270 nan 0.000 0.527 161 R N 0.223 120.520 120.500 -0.338 0.000 2.175 161 R HA 0.097 4.434 4.340 -0.005 0.000 0.202 161 R C -0.361 175.417 176.300 -0.869 0.000 1.018 161 R CA 0.733 56.433 56.100 -0.666 0.000 1.029 161 R CB 0.516 30.247 30.300 -0.949 0.000 0.959 161 R HN 0.430 nan 8.270 nan 0.000 0.480 162 Y N -0.351 119.777 120.300 -0.287 0.000 2.391 162 Y HA 0.452 4.999 4.550 -0.004 0.000 0.341 162 Y C -0.676 175.088 175.900 -0.227 0.000 0.965 162 Y CA -1.171 56.674 58.100 -0.425 0.000 1.067 162 Y CB 2.092 40.163 38.460 -0.647 0.000 1.199 162 Y HN -0.276 nan 8.280 nan 0.000 0.450 163 V N 2.696 122.594 119.914 -0.027 0.000 2.604 163 V HA 1.001 5.118 4.120 -0.005 0.000 0.305 163 V C -0.471 175.529 176.094 -0.158 0.000 1.043 163 V CA -0.313 61.918 62.300 -0.115 0.000 0.888 163 V CB 1.570 33.276 31.823 -0.195 0.000 0.995 163 V HN 0.885 nan 8.190 nan 0.000 0.429 164 G N 4.982 113.611 108.800 -0.286 0.000 2.591 164 G HA2 0.698 4.655 3.960 -0.005 0.000 0.306 164 G HA3 0.698 4.655 3.960 -0.005 0.000 0.306 164 G C -1.454 173.191 174.900 -0.426 0.000 1.334 164 G CA -0.662 44.193 45.100 -0.409 0.000 0.981 164 G HN 0.629 nan 8.290 nan 0.000 0.491 165 F N 0.873 120.713 119.950 -0.183 0.000 2.432 165 F HA 0.670 5.194 4.527 -0.006 0.000 0.329 165 F C 0.239 176.162 175.800 0.205 0.000 1.076 165 F CA -0.997 57.005 58.000 0.003 0.000 1.018 165 F CB 1.952 40.908 39.000 -0.072 0.000 1.201 165 F HN -0.015 nan 8.300 nan 0.000 0.489 166 I N 1.388 122.175 120.570 0.362 0.000 2.722 166 I HA 0.135 4.302 4.170 -0.005 0.000 0.295 166 I C -0.970 175.278 176.117 0.219 0.000 1.161 166 I CA -0.768 60.720 61.300 0.313 0.000 1.032 166 I CB 2.022 40.166 38.000 0.239 0.000 1.244 166 I HN 0.584 nan 8.210 nan 0.000 0.421 167 D N 4.598 125.124 120.400 0.210 0.000 2.316 167 D HA 0.315 4.952 4.640 -0.005 0.000 0.245 167 D C 0.817 177.190 176.300 0.123 0.000 1.171 167 D CA -0.062 54.018 54.000 0.134 0.000 0.856 167 D CB 1.885 42.717 40.800 0.053 0.000 1.090 167 D HN 0.678 nan 8.370 nan 0.000 0.476 168 A N 3.841 126.698 122.820 0.063 0.000 2.125 168 A HA -0.193 4.124 4.320 -0.005 0.000 0.219 168 A C 1.711 179.295 177.584 -0.000 0.000 1.156 168 A CA 0.828 52.870 52.037 0.008 0.000 0.671 168 A CB -0.048 18.937 19.000 -0.024 0.000 0.794 168 A HN 0.560 nan 8.150 nan 0.000 0.459 169 D N 0.076 120.527 120.400 0.085 0.000 2.384 169 D HA -0.087 4.550 4.640 -0.005 0.000 0.222 169 D C 0.485 176.810 176.300 0.042 0.000 0.976 169 D CA 0.221 54.283 54.000 0.103 0.000 0.915 169 D CB -0.599 40.360 40.800 0.265 0.000 0.896 169 D HN 0.615 nan 8.370 nan 0.000 0.523 170 N N -0.502 118.216 118.700 0.031 0.000 2.442 170 N HA -0.029 4.708 4.740 -0.005 0.000 0.265 170 N C 0.288 175.726 175.510 -0.120 0.000 1.138 170 N CA -0.256 52.772 53.050 -0.037 0.000 0.956 170 N CB 0.392 38.852 38.487 -0.045 0.000 1.067 170 N HN -0.018 nan 8.380 nan 0.000 0.474 171 Y N 2.362 122.671 120.300 0.014 0.000 2.616 171 Y HA 0.043 4.590 4.550 -0.005 0.000 0.296 171 Y C -0.288 175.433 175.900 -0.300 0.000 1.154 171 Y CA 0.647 58.697 58.100 -0.083 0.000 1.325 171 Y CB 0.147 38.577 38.460 -0.051 0.000 1.007 171 Y HN 0.451 nan 8.280 nan 0.000 0.542 172 F N -0.205 119.704 119.950 -0.069 0.000 2.532 172 F HA 0.320 4.846 4.527 -0.001 0.000 0.365 172 F C -1.884 173.819 175.800 -0.161 0.000 1.112 172 F CA -2.583 55.352 58.000 -0.109 0.000 1.082 172 F CB 1.404 40.326 39.000 -0.130 0.000 1.319 172 F HN -0.172 nan 8.300 nan 0.000 0.457 173 P HA -0.174 nan 4.420 nan 0.000 0.216 173 P C 1.852 179.155 177.300 0.005 0.000 1.150 173 P CA 1.557 64.632 63.100 -0.042 0.000 0.843 173 P CB 0.245 31.916 31.700 -0.048 0.000 0.787 174 G N -0.258 108.561 108.800 0.032 0.000 2.450 174 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.220 174 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.220 174 G C 1.572 176.503 174.900 0.051 0.000 1.130 174 G CA 0.965 46.095 45.100 0.050 0.000 0.760 174 G HN 0.347 nan 8.290 nan 0.000 0.557 175 A N 0.454 123.225 122.820 -0.081 0.000 1.832 175 A HA 0.061 4.378 4.320 -0.005 0.000 0.214 175 A C 2.580 179.731 177.584 -0.721 0.000 1.200 175 A CA 2.000 53.802 52.037 -0.392 0.000 0.610 175 A CB -0.982 17.688 19.000 -0.551 0.000 0.842 175 A HN 0.374 nan 8.150 nan 0.000 0.444 176 V N -1.659 117.859 119.914 -0.661 0.000 2.285 176 V HA -0.387 3.730 4.120 -0.005 0.000 0.260 176 V C 2.169 178.190 176.094 -0.121 0.000 1.089 176 V CA 2.682 64.740 62.300 -0.403 0.000 1.082 176 V CB -1.344 30.389 31.823 -0.150 0.000 0.681 176 V HN 0.813 nan 8.190 nan 0.000 0.452 177 W N 0.686 121.886 121.300 -0.166 0.000 2.329 177 W HA -0.218 4.438 4.660 -0.007 0.000 0.324 177 W C 2.702 179.204 176.519 -0.028 0.000 1.222 177 W CA 2.343 59.650 57.345 -0.063 0.000 1.270 177 W CB -0.468 28.969 29.460 -0.038 0.000 1.167 177 W HN 0.328 nan 8.180 nan 0.000 0.467 178 E N -0.972 119.386 120.200 0.264 0.000 2.086 178 E HA -0.365 3.982 4.350 -0.005 0.000 0.205 178 E C 2.142 178.764 176.600 0.036 0.000 1.027 178 E CA 2.445 58.916 56.400 0.119 0.000 0.830 178 E CB -1.063 28.798 29.700 0.268 0.000 0.751 178 E HN 0.540 nan 8.360 nan 0.000 0.456 179 Y N -0.044 120.131 120.300 -0.208 0.000 2.002 179 Y HA -0.325 4.223 4.550 -0.004 0.000 0.268 179 Y C 2.662 178.143 175.900 -0.699 0.000 1.177 179 Y CA 0.952 58.815 58.100 -0.395 0.000 1.111 179 Y CB -0.547 37.727 38.460 -0.309 0.000 0.952 179 Y HN -0.004 nan 8.280 nan 0.000 0.491 180 V N 0.221 119.943 119.914 -0.320 0.000 2.332 180 V HA -0.334 3.783 4.120 -0.005 0.000 0.248 180 V C 2.252 178.174 176.094 -0.286 0.000 1.055 180 V CA 1.919 64.055 62.300 -0.274 0.000 1.038 180 V CB -0.605 31.153 31.823 -0.108 0.000 0.651 180 V HN 0.376 nan 8.190 nan 0.000 0.450 181 R N -0.259 119.973 120.500 -0.446 0.000 2.081 181 R HA -0.146 4.191 4.340 -0.005 0.000 0.235 181 R C 2.450 178.580 176.300 -0.283 0.000 1.131 181 R CA 1.427 57.264 56.100 -0.438 0.000 0.960 181 R CB -0.620 29.232 30.300 -0.746 0.000 0.856 181 R HN 0.555 nan 8.270 nan 0.000 0.436 182 A N 0.718 123.372 122.820 -0.276 0.000 1.892 182 A HA -0.228 4.089 4.320 -0.005 0.000 0.218 182 A C 1.928 179.401 177.584 -0.184 0.000 1.188 182 A CA 1.402 53.309 52.037 -0.218 0.000 0.631 182 A CB -1.048 17.824 19.000 -0.214 0.000 0.822 182 A HN 0.427 nan 8.150 nan 0.000 0.447 183 Y N -0.404 119.773 120.300 -0.205 0.000 2.081 183 Y HA -0.283 4.264 4.550 -0.005 0.000 0.280 183 Y C 3.049 178.667 175.900 -0.470 0.000 1.163 183 Y CA 0.659 58.561 58.100 -0.330 0.000 1.135 183 Y CB -0.383 38.015 38.460 -0.103 0.000 0.970 183 Y HN 0.408 nan 8.280 nan 0.000 0.498 184 A N 0.374 123.157 122.820 -0.062 0.000 1.877 184 A HA -0.213 4.104 4.320 -0.005 0.000 0.216 184 A C 2.420 179.888 177.584 -0.194 0.000 1.186 184 A CA 1.793 53.788 52.037 -0.070 0.000 0.620 184 A CB -1.257 17.702 19.000 -0.069 0.000 0.822 184 A HN 0.470 nan 8.150 nan 0.000 0.443 185 A N -0.419 122.266 122.820 -0.226 0.000 1.892 185 A HA 0.006 4.323 4.320 -0.005 0.000 0.218 185 A C 2.473 179.810 177.584 -0.412 0.000 1.188 185 A CA 2.302 54.189 52.037 -0.250 0.000 0.631 185 A CB -1.578 17.298 19.000 -0.207 0.000 0.822 185 A HN 0.819 nan 8.150 nan 0.000 0.447 186 G N -0.983 107.467 108.800 -0.583 0.000 2.459 186 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.217 186 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.217 186 G C 1.290 175.659 174.900 -0.884 0.000 1.183 186 G CA 1.216 45.711 45.100 -1.009 0.000 0.776 186 G HN 0.418 nan 8.290 nan 0.000 0.552 187 F N 0.428 120.126 119.950 -0.420 0.000 2.202 187 F HA 0.066 4.592 4.527 -0.002 0.000 0.301 187 F C 2.429 178.053 175.800 -0.293 0.000 1.082 187 F CA 0.323 58.097 58.000 -0.377 0.000 1.313 187 F CB -0.743 37.826 39.000 -0.719 0.000 1.024 187 F HN 0.067 nan 8.300 nan 0.000 0.495 188 L N -0.973 120.167 121.223 -0.137 0.000 2.313 188 L HA -0.086 4.251 4.340 -0.005 0.000 0.214 188 L C 1.979 178.800 176.870 -0.083 0.000 1.119 188 L CA 0.720 55.506 54.840 -0.089 0.000 0.809 188 L CB -0.138 41.864 42.059 -0.095 0.000 0.933 188 L HN 0.144 nan 8.230 nan 0.000 0.449 189 M N -1.020 118.471 119.600 -0.182 0.000 2.516 189 M HA 0.158 4.635 4.480 -0.005 0.000 0.259 189 M C 1.062 177.431 176.300 0.115 0.000 1.146 189 M CA -0.040 55.208 55.300 -0.088 0.000 1.122 189 M CB 0.023 32.496 32.600 -0.213 0.000 1.341 189 M HN 0.146 nan 8.290 nan 0.000 0.478 190 A N 1.672 124.542 122.820 0.084 0.000 2.561 190 A HA 0.021 4.338 4.320 -0.005 0.000 0.234 190 A C 0.505 178.233 177.584 0.239 0.000 1.055 190 A CA 0.555 52.809 52.037 0.361 0.000 0.756 190 A CB 0.066 19.281 19.000 0.358 0.000 0.986 190 A HN 0.406 nan 8.150 nan 0.000 0.505 191 K N 0.647 121.200 120.400 0.255 0.000 2.861 191 K HA 0.265 4.582 4.320 -0.005 0.000 0.210 191 K C -0.385 176.311 176.600 0.159 0.000 1.112 191 K CA 0.231 56.622 56.287 0.173 0.000 1.076 191 K CB 0.609 33.208 32.500 0.165 0.000 0.853 191 K HN 0.793 nan 8.250 nan 0.000 0.463 192 T N -1.516 113.126 114.554 0.146 0.000 3.159 192 T HA 0.206 4.553 4.350 -0.005 0.000 0.343 192 T C -2.520 172.150 174.700 -0.051 0.000 1.364 192 T CA -1.339 60.814 62.100 0.089 0.000 1.102 192 T CB 1.294 70.290 68.868 0.214 0.000 1.263 192 T HN -0.189 nan 8.240 nan 0.000 0.477 193 P HA 0.036 nan 4.420 nan 0.000 0.217 193 P C -0.087 176.829 177.300 -0.641 0.000 1.148 193 P CA 1.124 63.831 63.100 -0.656 0.000 0.834 193 P CB -0.103 30.871 31.700 -1.210 0.000 0.783 194 F N -0.198 119.790 119.950 0.063 0.000 2.334 194 F HA 0.566 5.090 4.527 -0.006 0.000 0.365 194 F C 0.698 176.619 175.800 0.202 0.000 1.124 194 F CA -1.033 57.032 58.000 0.110 0.000 1.166 194 F CB 0.013 39.042 39.000 0.049 0.000 1.355 194 F HN -0.154 nan 8.300 nan 0.000 0.532 195 A N 4.440 127.502 122.820 0.402 0.000 2.498 195 A HA 0.896 5.213 4.320 -0.005 0.000 0.298 195 A C -1.168 176.730 177.584 0.524 0.000 1.075 195 A CA -0.786 51.541 52.037 0.483 0.000 0.714 195 A CB 2.061 21.409 19.000 0.578 0.000 1.299 195 A HN 0.725 nan 8.150 nan 0.000 0.407 196 M N 2.006 121.876 119.600 0.450 0.000 2.457 196 M HA 0.656 5.133 4.480 -0.005 0.000 0.300 196 M C -2.011 174.466 176.300 0.295 0.000 1.141 196 M CA -0.582 54.940 55.300 0.370 0.000 0.901 196 M CB 2.060 34.831 32.600 0.286 0.000 1.687 196 M HN 0.430 nan 8.290 nan 0.000 0.449 197 V N 4.564 124.562 119.914 0.140 0.000 2.487 197 V HA 0.594 4.711 4.120 -0.005 0.000 0.298 197 V C -0.810 175.404 176.094 0.200 0.000 1.028 197 V CA -0.645 61.709 62.300 0.091 0.000 0.860 197 V CB 1.839 33.548 31.823 -0.190 0.000 0.991 197 V HN 0.846 nan 8.190 nan 0.000 0.427 198 R N 4.957 125.584 120.500 0.212 0.000 2.439 198 R HA 0.616 4.953 4.340 -0.005 0.000 0.310 198 R C -1.024 175.383 176.300 0.178 0.000 0.955 198 R CA -0.676 55.550 56.100 0.210 0.000 0.853 198 R CB 1.866 32.241 30.300 0.125 0.000 1.171 198 R HN 0.488 nan 8.270 nan 0.000 0.449 199 I N 5.521 126.216 120.570 0.208 0.000 2.428 199 I HA 0.347 4.514 4.170 -0.005 0.000 0.289 199 I C 0.370 176.535 176.117 0.080 0.000 1.019 199 I CA -0.305 61.065 61.300 0.116 0.000 1.351 199 I CB 0.860 38.907 38.000 0.077 0.000 1.412 199 I HN 0.626 nan 8.210 nan 0.000 0.513 200 L N 3.394 124.631 121.223 0.024 0.000 2.301 200 L HA 0.769 5.106 4.340 -0.005 0.000 0.249 200 L C -1.850 174.980 176.870 -0.066 0.000 1.069 200 L CA -0.819 53.994 54.840 -0.045 0.000 0.865 200 L CB 2.667 44.713 42.059 -0.022 0.000 1.467 200 L HN 0.612 nan 8.230 nan 0.000 0.419 201 W N 1.583 122.684 121.300 -0.332 0.000 2.728 201 W HA 0.636 5.300 4.660 0.007 0.000 0.324 201 W C -0.444 176.023 176.519 -0.086 0.000 1.012 201 W CA -0.464 56.742 57.345 -0.232 0.000 1.279 201 W CB 1.394 30.625 29.460 -0.382 0.000 1.289 201 W HN 0.594 nan 8.180 nan 0.000 0.418 213 V N 0.873 120.875 119.914 0.145 0.000 2.527 213 V HA -0.199 3.918 4.120 -0.005 0.000 0.255 213 V C 2.325 178.480 176.094 0.102 0.000 1.081 213 V CA 2.141 64.506 62.300 0.108 0.000 1.092 213 V CB -0.949 30.915 31.823 0.067 0.000 0.673 213 V HN 0.495 nan 8.190 nan 0.000 0.470 214 V N 0.034 120.024 119.914 0.127 0.000 2.407 214 V HA -0.085 4.032 4.120 -0.005 0.000 0.245 214 V C 2.237 178.437 176.094 0.176 0.000 1.041 214 V CA 2.051 64.422 62.300 0.119 0.000 1.040 214 V CB -0.256 31.624 31.823 0.095 0.000 0.671 214 V HN 0.669 nan 8.190 nan 0.000 0.455 215 F N 1.445 121.474 119.950 0.131 0.000 2.161 215 F HA -0.208 4.312 4.527 -0.012 0.000 0.300 215 F C 2.408 178.299 175.800 0.152 0.000 1.089 215 F CA 1.777 59.904 58.000 0.211 0.000 1.282 215 F CB -0.340 38.775 39.000 0.192 0.000 1.010 215 F HN 0.015 nan 8.300 nan 0.000 0.485 216 R N 0.357 120.787 120.500 -0.118 0.000 2.082 216 R HA -0.177 4.160 4.340 -0.005 0.000 0.234 216 R C 2.429 178.580 176.300 -0.247 0.000 1.136 216 R CA 1.838 57.776 56.100 -0.271 0.000 0.935 216 R CB -0.779 29.511 30.300 -0.017 0.000 0.842 216 R HN 0.286 nan 8.270 nan 0.000 0.430 217 R N -0.248 120.199 120.500 -0.089 0.000 2.117 217 R HA -0.224 4.113 4.340 -0.005 0.000 0.243 217 R C 2.267 178.545 176.300 -0.036 0.000 1.143 217 R CA 1.797 57.868 56.100 -0.048 0.000 0.968 217 R CB -0.366 29.939 30.300 0.008 0.000 0.863 217 R HN 0.275 nan 8.270 nan 0.000 0.444 218 Y N -0.049 120.142 120.300 -0.183 0.000 2.184 218 Y HA 0.012 4.561 4.550 -0.001 0.000 0.290 218 Y C 2.069 177.819 175.900 -0.251 0.000 1.129 218 Y CA 1.405 59.405 58.100 -0.166 0.000 1.144 218 Y CB -0.965 37.446 38.460 -0.083 0.000 0.995 218 Y HN 0.034 nan 8.280 nan 0.000 0.513 219 G N 1.523 109.891 108.800 -0.720 0.000 2.491 219 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.218 219 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.218 219 G C 1.902 176.534 174.900 -0.446 0.000 1.180 219 G CA 1.187 45.824 45.100 -0.772 0.000 0.774 219 G HN 0.368 nan 8.290 nan 0.000 0.562 220 R N 0.575 120.884 120.500 -0.319 0.000 2.096 220 R HA -0.078 4.259 4.340 -0.005 0.000 0.240 220 R C 2.574 178.779 176.300 -0.158 0.000 1.139 220 R CA 1.950 57.932 56.100 -0.195 0.000 0.952 220 R CB -1.147 29.071 30.300 -0.137 0.000 0.854 220 R HN 0.260 nan 8.270 nan 0.000 0.436 221 V N 1.008 120.842 119.914 -0.134 0.000 2.392 221 V HA -0.241 3.876 4.120 -0.005 0.000 0.249 221 V C 2.658 178.689 176.094 -0.105 0.000 1.059 221 V CA 2.195 64.445 62.300 -0.084 0.000 1.051 221 V CB -0.495 31.315 31.823 -0.021 0.000 0.658 221 V HN 0.549 nan 8.190 nan 0.000 0.455 222 S N -0.899 114.693 115.700 -0.180 0.000 2.345 222 S HA -0.223 4.244 4.470 -0.005 0.000 0.219 222 S C 2.134 176.644 174.600 -0.150 0.000 1.031 222 S CA 1.626 59.716 58.200 -0.183 0.000 0.984 222 S CB -0.457 62.550 63.200 -0.323 0.000 0.874 222 S HN 0.680 nan 8.310 nan 0.000 0.451 223 E N 1.018 121.116 120.200 -0.170 0.000 2.113 223 E HA -0.317 4.030 4.350 -0.005 0.000 0.210 223 E C 2.244 178.788 176.600 -0.093 0.000 1.040 223 E CA 1.820 58.144 56.400 -0.127 0.000 0.847 223 E CB -0.398 29.225 29.700 -0.128 0.000 0.755 223 E HN 0.371 nan 8.360 nan 0.000 0.459 224 R N 0.923 121.370 120.500 -0.088 0.000 2.096 224 R HA -0.080 4.257 4.340 -0.005 0.000 0.235 224 R C 1.977 178.244 176.300 -0.056 0.000 1.127 224 R CA 1.865 57.926 56.100 -0.065 0.000 0.968 224 R CB -0.581 29.684 30.300 -0.059 0.000 0.861 224 R HN 0.220 nan 8.270 nan 0.000 0.440 225 N N 0.435 119.098 118.700 -0.062 0.000 2.062 225 N HA -0.114 4.623 4.740 -0.005 0.000 0.191 225 N C 1.305 176.786 175.510 -0.050 0.000 1.042 225 N CA 1.899 54.919 53.050 -0.050 0.000 0.845 225 N CB -0.655 37.803 38.487 -0.049 0.000 1.024 225 N HN 0.345 nan 8.380 nan 0.000 0.424 226 N N 0.478 119.143 118.700 -0.059 0.000 2.137 226 N HA -0.163 4.574 4.740 -0.005 0.000 0.190 226 N C 1.733 177.213 175.510 -0.050 0.000 1.017 226 N CA 0.907 53.923 53.050 -0.056 0.000 0.859 226 N CB -0.083 38.367 38.487 -0.062 0.000 1.002 226 N HN 0.244 nan 8.380 nan 0.000 0.428 227 R N 0.853 121.323 120.500 -0.050 0.000 2.080 227 R HA -0.091 4.246 4.340 -0.005 0.000 0.236 227 R C 2.098 178.375 176.300 -0.038 0.000 1.137 227 R CA 1.594 57.669 56.100 -0.042 0.000 0.943 227 R CB -0.361 29.914 30.300 -0.041 0.000 0.846 227 R HN 0.254 nan 8.270 nan 0.000 0.431 228 A N 0.249 123.047 122.820 -0.036 0.000 1.978 228 A HA -0.142 4.175 4.320 -0.005 0.000 0.220 228 A C 1.972 179.533 177.584 -0.038 0.000 1.170 228 A CA 1.162 53.181 52.037 -0.030 0.000 0.636 228 A CB -0.411 18.576 19.000 -0.021 0.000 0.810 228 A HN 0.344 nan 8.150 nan 0.000 0.448 229 L N -0.291 120.904 121.223 -0.047 0.000 2.240 229 L HA 0.014 4.351 4.340 -0.005 0.000 0.211 229 L C 1.692 178.514 176.870 -0.079 0.000 1.106 229 L CA 1.627 56.430 54.840 -0.063 0.000 0.793 229 L CB -0.670 41.350 42.059 -0.063 0.000 0.927 229 L HN 0.449 nan 8.230 nan 0.000 0.446 230 N N -1.809 116.854 118.700 -0.062 0.000 2.446 230 N HA -0.090 4.647 4.740 -0.005 0.000 0.179 230 N C 1.548 177.029 175.510 -0.047 0.000 1.054 230 N CA 0.290 53.306 53.050 -0.056 0.000 0.905 230 N CB 0.133 38.601 38.487 -0.033 0.000 0.973 230 N HN 0.435 nan 8.380 nan 0.000 0.448 231 Q N 0.248 120.021 119.800 -0.044 0.000 2.096 231 Q HA -0.024 4.313 4.340 -0.005 0.000 0.197 231 Q C 1.877 177.850 176.000 -0.046 0.000 0.964 231 Q CA 0.614 56.395 55.803 -0.038 0.000 0.838 231 Q CB 0.010 28.727 28.738 -0.035 0.000 0.906 231 Q HN 0.268 nan 8.270 nan 0.000 0.444 232 L N 1.048 122.236 121.223 -0.058 0.000 2.012 232 L HA -0.211 4.126 4.340 -0.005 0.000 0.210 232 L C 1.950 178.773 176.870 -0.078 0.000 1.073 232 L CA 1.705 56.507 54.840 -0.063 0.000 0.748 232 L CB -0.330 41.688 42.059 -0.070 0.000 0.891 232 L HN 0.178 nan 8.230 nan 0.000 0.431 233 I N -0.871 119.616 120.570 -0.137 0.000 2.110 233 I HA -0.205 3.962 4.170 -0.005 0.000 0.236 233 I C 2.559 178.673 176.117 -0.006 0.000 1.068 233 I CA 1.397 62.580 61.300 -0.196 0.000 1.333 233 I CB -1.353 36.471 38.000 -0.292 0.000 1.054 233 I HN 0.375 nan 8.210 nan 0.000 0.402 234 G N 0.628 109.426 108.800 -0.003 0.000 2.503 234 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.221 234 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.221 234 G C 1.726 176.626 174.900 0.001 0.000 1.131 234 G CA 1.017 46.134 45.100 0.028 0.000 0.756 234 G HN 0.543 nan 8.290 nan 0.000 0.572 235 G N -0.098 108.694 108.800 -0.013 0.000 2.475 235 G HA2 -0.115 3.842 3.960 -0.005 0.000 0.220 235 G HA3 -0.115 3.842 3.960 -0.005 0.000 0.220 235 G C 1.645 176.535 174.900 -0.016 0.000 1.125 235 G CA 1.327 46.410 45.100 -0.029 0.000 0.755 235 G HN 0.393 nan 8.290 nan 0.000 0.565 236 V N 0.963 120.910 119.914 0.054 0.000 2.685 236 V HA -0.051 4.066 4.120 -0.005 0.000 0.244 236 V C 3.039 179.161 176.094 0.047 0.000 1.054 236 V CA 1.867 64.210 62.300 0.072 0.000 1.076 236 V CB 0.332 32.278 31.823 0.205 0.000 0.725 236 V HN 0.569 nan 8.190 nan 0.000 0.467 237 S N 0.265 116.041 115.700 0.126 0.000 2.436 237 S HA 0.155 4.622 4.470 -0.005 0.000 0.228 237 S C 1.779 176.335 174.600 -0.073 0.000 1.014 237 S CA 1.148 59.408 58.200 0.100 0.000 0.950 237 S CB 0.386 63.735 63.200 0.247 0.000 0.784 237 S HN 1.173 nan 8.310 nan 0.000 0.504 238 G N -0.013 108.672 108.800 -0.191 0.000 2.175 238 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.244 238 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.244 238 G C -0.193 174.218 174.900 -0.814 0.000 0.982 238 G CA 0.129 44.913 45.100 -0.526 0.000 0.641 238 G HN 0.510 nan 8.290 nan 0.000 0.527 239 F N 0.990 120.949 119.950 0.016 0.000 2.547 239 F HA 0.616 5.139 4.527 -0.006 0.000 0.316 239 F C 0.097 175.902 175.800 0.007 0.000 1.121 239 F CA -1.442 56.562 58.000 0.007 0.000 0.911 239 F CB 1.627 40.632 39.000 0.008 0.000 1.179 239 F HN -0.035 nan 8.300 nan 0.000 0.443 240 E N 0.774 121.079 120.200 0.176 0.000 2.414 240 E HA 0.308 4.655 4.350 -0.005 0.000 0.263 240 E C 0.031 176.684 176.600 0.088 0.000 1.000 240 E CA 0.110 56.563 56.400 0.089 0.000 0.914 240 E CB 0.624 30.357 29.700 0.054 0.000 0.948 240 E HN 0.475 nan 8.360 nan 0.000 0.444 241 T N 0.884 115.476 114.554 0.063 0.000 2.863 241 T HA 0.186 4.533 4.350 -0.005 0.000 0.285 241 T C 0.130 174.860 174.700 0.050 0.000 1.009 241 T CA -0.820 61.319 62.100 0.066 0.000 0.989 241 T CB 0.960 69.879 68.868 0.085 0.000 1.004 241 T HN 0.529 nan 8.240 nan 0.000 0.455 242 D N 3.496 123.939 120.400 0.071 0.000 2.354 242 D HA 0.025 4.662 4.640 -0.005 0.000 0.209 242 D C 1.093 177.436 176.300 0.072 0.000 1.015 242 D CA -0.030 54.006 54.000 0.060 0.000 0.867 242 D CB -0.366 40.465 40.800 0.053 0.000 0.933 242 D HN 0.327 nan 8.370 nan 0.000 0.520 243 V N 0.641 120.619 119.914 0.107 0.000 3.625 243 V HA 0.079 4.196 4.120 -0.005 0.000 0.302 243 V C 0.374 176.457 176.094 -0.018 0.000 1.112 243 V CA 0.111 62.429 62.300 0.030 0.000 1.173 243 V CB 0.712 32.525 31.823 -0.017 0.000 1.096 243 V HN 0.284 nan 8.190 nan 0.000 0.486 244 V N 4.085 123.974 119.914 -0.042 0.000 3.434 244 V HA -0.102 4.015 4.120 -0.005 0.000 0.459 244 V C 0.225 176.295 176.094 -0.039 0.000 0.681 244 V CA 0.747 63.020 62.300 -0.046 0.000 1.967 244 V CB -1.078 30.710 31.823 -0.059 0.000 2.417 244 V HN 1.034 nan 8.190 nan 0.000 0.495 245 K N 1.552 121.930 120.400 -0.036 0.000 2.520 245 K HA 0.260 4.577 4.320 -0.005 0.000 0.206 245 K C 0.885 177.461 176.600 -0.039 0.000 1.122 245 K CA 0.699 56.961 56.287 -0.042 0.000 1.045 245 K CB 1.564 34.043 32.500 -0.037 0.000 0.932 245 K HN 0.998 nan 8.250 nan 0.000 0.571 246 T N -2.750 111.786 114.554 -0.029 0.000 3.697 246 T HA 0.390 4.737 4.350 -0.005 0.000 0.260 246 T C 1.174 175.859 174.700 -0.025 0.000 0.998 246 T CA -0.069 62.021 62.100 -0.016 0.000 1.128 246 T CB 0.762 69.635 68.868 0.007 0.000 1.082 246 T HN -0.018 nan 8.240 nan 0.000 0.541 247 A N 2.184 124.983 122.820 -0.034 0.000 1.972 247 A HA 0.014 4.331 4.320 -0.005 0.000 0.219 247 A C 1.756 179.324 177.584 -0.026 0.000 1.169 247 A CA 0.822 52.837 52.037 -0.037 0.000 0.635 247 A CB -0.275 18.702 19.000 -0.039 0.000 0.810 247 A HN 0.639 nan 8.150 nan 0.000 0.446 248 N N -0.141 118.558 118.700 -0.003 0.000 2.401 248 N HA 0.280 5.017 4.740 -0.005 0.000 0.264 248 N C -0.208 175.337 175.510 0.058 0.000 1.238 248 N CA 0.418 53.488 53.050 0.032 0.000 0.889 248 N CB 0.731 39.260 38.487 0.070 0.000 1.196 248 N HN 0.345 nan 8.380 nan 0.000 0.511 249 A N 0.550 123.385 122.820 0.025 0.000 2.797 249 A HA 0.421 4.738 4.320 -0.005 0.000 0.296 249 A C 1.563 179.205 177.584 0.097 0.000 1.580 249 A CA -0.193 51.886 52.037 0.072 0.000 1.277 249 A CB -0.437 18.598 19.000 0.059 0.000 1.101 249 A HN 0.336 nan 8.150 nan 0.000 0.562 250 G N 1.494 110.386 108.800 0.153 0.000 2.459 250 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.217 250 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.217 250 G C 0.662 175.781 174.900 0.365 0.000 1.183 250 G CA 0.505 45.723 45.100 0.196 0.000 0.776 250 G HN 0.733 nan 8.290 nan 0.000 0.552 251 E N 1.959 122.362 120.200 0.338 0.000 1.833 251 E HA 0.118 4.465 4.350 -0.005 0.000 0.258 251 E C -0.188 176.741 176.600 0.549 0.000 1.257 251 E CA -0.167 56.498 56.400 0.442 0.000 1.003 251 E CB -0.178 29.759 29.700 0.396 0.000 1.068 251 E HN 0.675 nan 8.360 nan 0.000 0.422 252 H N 0.188 119.417 119.070 0.265 0.000 2.747 252 H HA 0.749 5.302 4.556 -0.005 0.000 0.371 252 H C -0.760 174.454 175.328 -0.190 0.000 1.161 252 H CA -1.482 54.644 56.048 0.130 0.000 1.167 252 H CB 1.083 30.911 29.762 0.110 0.000 1.732 252 H HN 0.232 nan 8.280 nan 0.000 0.544 253 A N 2.584 125.058 122.820 -0.575 0.000 2.269 253 A HA 0.808 5.125 4.320 -0.005 0.000 0.327 253 A C 0.045 177.739 177.584 0.182 0.000 1.112 253 A CA -0.643 51.125 52.037 -0.449 0.000 0.865 253 A CB 1.019 19.583 19.000 -0.728 0.000 1.227 253 A HN 0.938 nan 8.150 nan 0.000 0.498 254 M N -0.524 119.318 119.600 0.403 0.000 2.643 254 M HA 0.501 4.978 4.480 -0.005 0.000 0.276 254 M C -0.590 175.887 176.300 0.294 0.000 1.200 254 M CA -0.492 55.115 55.300 0.512 0.000 0.863 254 M CB 1.624 34.463 32.600 0.397 0.000 1.711 254 M HN 0.844 nan 8.290 nan 0.000 0.492 255 S N 1.572 117.415 115.700 0.239 0.000 2.564 255 S HA 0.301 4.768 4.470 -0.005 0.000 0.278 255 S C 0.849 175.458 174.600 0.015 0.000 1.333 255 S CA -0.912 57.284 58.200 -0.007 0.000 1.048 255 S CB 1.047 64.250 63.200 0.005 0.000 0.900 255 S HN 0.769 nan 8.310 nan 0.000 0.505 256 L N 3.010 124.168 121.223 -0.108 0.000 2.012 256 L HA -0.062 4.275 4.340 -0.005 0.000 0.210 256 L C 2.698 179.590 176.870 0.038 0.000 1.073 256 L CA 2.317 57.131 54.840 -0.044 0.000 0.748 256 L CB -2.071 39.920 42.059 -0.114 0.000 0.891 256 L HN 1.080 nan 8.230 nan 0.000 0.431 257 G N 0.175 108.991 108.800 0.027 0.000 2.606 257 G HA2 -0.365 3.592 3.960 -0.005 0.000 0.221 257 G HA3 -0.365 3.592 3.960 -0.005 0.000 0.221 257 G C 1.610 176.723 174.900 0.355 0.000 1.152 257 G CA 1.370 46.594 45.100 0.207 0.000 0.765 257 G HN 0.354 nan 8.290 nan 0.000 0.595 258 L N 1.107 122.550 121.223 0.366 0.000 2.044 258 L HA 0.331 4.668 4.340 -0.005 0.000 0.205 258 L C 3.135 180.152 176.870 0.245 0.000 1.075 258 L CA 2.010 57.060 54.840 0.350 0.000 0.747 258 L CB -0.923 41.358 42.059 0.371 0.000 0.903 258 L HN 0.261 nan 8.230 nan 0.000 0.435 259 A N -0.143 122.800 122.820 0.205 0.000 1.865 259 A HA -0.219 4.098 4.320 -0.005 0.000 0.217 259 A C 2.184 179.845 177.584 0.129 0.000 1.191 259 A CA 2.239 54.380 52.037 0.174 0.000 0.623 259 A CB -1.159 17.936 19.000 0.159 0.000 0.826 259 A HN 0.486 nan 8.150 nan 0.000 0.444 260 L N -1.235 120.046 121.223 0.096 0.000 2.450 260 L HA -0.116 4.221 4.340 -0.005 0.000 0.224 260 L C 2.619 179.537 176.870 0.080 0.000 1.149 260 L CA 0.895 55.768 54.840 0.055 0.000 0.816 260 L CB -0.382 41.692 42.059 0.025 0.000 0.932 260 L HN 0.333 nan 8.230 nan 0.000 0.449 261 R N -0.871 119.702 120.500 0.122 0.000 2.173 261 R HA 0.078 4.415 4.340 -0.005 0.000 0.208 261 R C 0.078 176.452 176.300 0.123 0.000 1.035 261 R CA -0.035 56.145 56.100 0.135 0.000 1.004 261 R CB 0.188 30.593 30.300 0.176 0.000 0.917 261 R HN 0.072 nan 8.270 nan 0.000 0.462 262 L N 2.419 123.718 121.223 0.126 0.000 2.380 262 L HA 0.219 4.556 4.340 -0.005 0.000 0.273 262 L C -2.058 174.867 176.870 0.092 0.000 1.138 262 L CA -2.402 52.497 54.840 0.099 0.000 0.832 262 L CB 0.486 42.617 42.059 0.121 0.000 1.124 262 L HN -0.111 nan 8.230 nan 0.000 0.454 263 P HA 0.295 nan 4.420 nan 0.000 0.273 263 P C -1.089 176.276 177.300 0.107 0.000 1.250 263 P CA -0.324 62.830 63.100 0.089 0.000 0.793 263 P CB 0.608 32.330 31.700 0.038 0.000 1.011 264 L N 0.004 121.317 121.223 0.151 0.000 2.441 264 L HA 0.559 4.896 4.340 -0.005 0.000 0.270 264 L C 0.094 177.041 176.870 0.128 0.000 0.973 264 L CA -1.132 53.801 54.840 0.156 0.000 0.842 264 L CB 1.738 43.919 42.059 0.204 0.000 1.239 264 L HN 0.331 nan 8.230 nan 0.000 0.406 265 A N 1.901 124.759 122.820 0.063 0.000 2.462 265 A HA 0.438 4.755 4.320 -0.005 0.000 0.243 265 A C 0.534 178.144 177.584 0.045 0.000 1.076 265 A CA -0.161 51.888 52.037 0.019 0.000 0.773 265 A CB 0.226 19.236 19.000 0.016 0.000 1.010 265 A HN 0.718 nan 8.150 nan 0.000 0.493 266 S N 1.376 117.072 115.700 -0.006 0.000 2.592 266 S HA 0.581 5.048 4.470 -0.005 0.000 0.305 266 S C 0.340 174.950 174.600 0.015 0.000 1.118 266 S CA -0.016 58.202 58.200 0.028 0.000 1.075 266 S CB -0.224 62.965 63.200 -0.018 0.000 1.107 266 S HN 2.442 nan 8.310 nan 0.000 0.503 267 G N 1.983 110.799 108.800 0.027 0.000 3.322 267 G HA2 -0.029 3.928 3.960 -0.005 0.000 0.686 267 G HA3 -0.029 3.928 3.960 -0.005 0.000 0.686 267 G C -0.372 174.580 174.900 0.088 0.000 1.015 267 G CA -0.636 44.461 45.100 -0.004 0.000 0.826 267 G HN 0.882 nan 8.290 nan 0.000 0.538 268 Y N -2.276 118.021 120.300 -0.004 0.000 4.705 268 Y HA -0.294 4.254 4.550 -0.004 0.000 0.226 268 Y C 2.038 177.939 175.900 0.001 0.000 1.039 268 Y CA 2.413 60.513 58.100 -0.002 0.000 1.968 268 Y CB -1.747 36.708 38.460 -0.009 0.000 1.614 268 Y HN 2.041 nan 8.280 nan 0.000 0.619 269 A N -2.717 120.192 122.820 0.147 0.000 2.425 269 A HA 0.366 4.683 4.320 -0.005 0.000 0.201 269 A C 1.637 179.250 177.584 0.049 0.000 1.431 269 A CA 0.529 52.614 52.037 0.080 0.000 1.066 269 A CB -0.340 18.699 19.000 0.065 0.000 1.318 269 A HN 0.091 nan 8.150 nan 0.000 0.534 270 V N 1.263 121.208 119.914 0.051 0.000 2.222 270 V HA -0.370 3.747 4.120 -0.005 0.000 0.252 270 V C 2.456 178.543 176.094 -0.011 0.000 1.060 270 V CA 2.861 65.178 62.300 0.028 0.000 1.027 270 V CB -0.920 30.918 31.823 0.026 0.000 0.644 270 V HN 0.656 nan 8.190 nan 0.000 0.448 271 E N -0.166 120.016 120.200 -0.031 0.000 2.072 271 E HA -0.093 4.254 4.350 -0.005 0.000 0.190 271 E C -0.087 176.465 176.600 -0.079 0.000 0.982 271 E CA 1.385 57.718 56.400 -0.113 0.000 0.803 271 E CB -1.523 28.108 29.700 -0.116 0.000 0.755 271 E HN 0.547 nan 8.360 nan 0.000 0.453 272 P HA -0.174 nan 4.420 nan 0.000 0.214 272 P C 1.369 178.658 177.300 -0.019 0.000 1.162 272 P CA 1.329 64.414 63.100 -0.026 0.000 0.879 272 P CB 0.061 31.757 31.700 -0.007 0.000 0.786 273 Q N 0.622 120.420 119.800 -0.003 0.000 2.133 273 Q HA -0.246 4.091 4.340 -0.005 0.000 0.208 273 Q C 2.013 178.012 176.000 -0.001 0.000 0.991 273 Q CA 1.912 57.718 55.803 0.004 0.000 0.867 273 Q CB -1.015 27.732 28.738 0.015 0.000 0.911 273 Q HN 0.274 nan 8.270 nan 0.000 0.417 274 E N -0.437 119.757 120.200 -0.010 0.000 2.065 274 E HA -0.233 4.114 4.350 -0.005 0.000 0.201 274 E C 2.024 178.623 176.600 -0.002 0.000 1.016 274 E CA 1.625 58.023 56.400 -0.003 0.000 0.818 274 E CB -0.291 29.382 29.700 -0.044 0.000 0.749 274 E HN 0.397 nan 8.360 nan 0.000 0.453 275 L N 0.300 121.507 121.223 -0.027 0.000 2.017 275 L HA -0.201 4.136 4.340 -0.005 0.000 0.208 275 L C 2.529 179.378 176.870 -0.035 0.000 1.073 275 L CA 0.766 55.587 54.840 -0.031 0.000 0.745 275 L CB -0.406 41.621 42.059 -0.054 0.000 0.894 275 L HN 0.072 nan 8.230 nan 0.000 0.432 276 V N -1.090 118.806 119.914 -0.030 0.000 2.287 276 V HA -0.319 3.798 4.120 -0.005 0.000 0.248 276 V C 2.591 178.680 176.094 -0.009 0.000 1.053 276 V CA 2.137 64.423 62.300 -0.023 0.000 1.027 276 V CB -0.480 31.342 31.823 -0.002 0.000 0.646 276 V HN 0.362 nan 8.190 nan 0.000 0.447 277 S N -0.523 115.171 115.700 -0.010 0.000 2.355 277 S HA -0.057 4.410 4.470 -0.005 0.000 0.222 277 S C 1.925 176.484 174.600 -0.069 0.000 1.031 277 S CA 1.266 59.449 58.200 -0.029 0.000 0.993 277 S CB -0.348 62.838 63.200 -0.023 0.000 0.859 277 S HN 0.449 nan 8.310 nan 0.000 0.453 278 L N 1.239 122.447 121.223 -0.025 0.000 2.064 278 L HA -0.220 4.117 4.340 -0.005 0.000 0.216 278 L C 2.174 179.069 176.870 0.042 0.000 1.077 278 L CA 1.284 56.135 54.840 0.017 0.000 0.766 278 L CB -0.562 41.558 42.059 0.103 0.000 0.890 278 L HN 0.346 nan 8.230 nan 0.000 0.435 279 L N -1.134 120.122 121.223 0.054 0.000 2.044 279 L HA -0.156 4.181 4.340 -0.005 0.000 0.205 279 L C 2.500 179.515 176.870 0.242 0.000 1.075 279 L CA 1.146 56.090 54.840 0.174 0.000 0.747 279 L CB -0.582 41.455 42.059 -0.037 0.000 0.903 279 L HN 0.287 nan 8.230 nan 0.000 0.435 280 E N 0.516 120.798 120.200 0.137 0.000 2.038 280 E HA -0.233 4.114 4.350 -0.005 0.000 0.195 280 E C 2.339 179.039 176.600 0.167 0.000 1.000 280 E CA 1.258 57.780 56.400 0.204 0.000 0.803 280 E CB -0.175 29.609 29.700 0.140 0.000 0.750 280 E HN 0.412 nan 8.360 nan 0.000 0.448 281 L N -0.412 120.754 121.223 -0.095 0.000 2.027 281 L HA -0.174 4.163 4.340 -0.005 0.000 0.206 281 L C 1.876 178.580 176.870 -0.277 0.000 1.074 281 L CA 1.159 55.781 54.840 -0.364 0.000 0.745 281 L CB -0.214 41.275 42.059 -0.949 0.000 0.898 281 L HN 0.217 nan 8.230 nan 0.000 0.433 282 Y N -1.362 119.005 120.300 0.112 0.000 2.481 282 Y HA 0.270 4.816 4.550 -0.006 0.000 0.247 282 Y C 2.128 178.071 175.900 0.072 0.000 1.151 282 Y CA -0.343 57.801 58.100 0.073 0.000 1.238 282 Y CB -0.652 37.838 38.460 0.051 0.000 1.179 282 Y HN -0.037 nan 8.280 nan 0.000 0.524 283 G N -0.118 108.812 108.800 0.217 0.000 2.776 283 G HA2 0.247 4.204 3.960 -0.005 0.000 0.209 283 G HA3 0.247 4.204 3.960 -0.005 0.000 0.209 283 G C 1.589 176.315 174.900 -0.290 0.000 1.145 283 G CA 0.562 45.686 45.100 0.041 0.000 0.791 283 G HN 0.564 nan 8.290 nan 0.000 0.530 284 G N -1.269 107.459 108.800 -0.120 0.000 2.159 284 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.256 284 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.256 284 G C 0.950 175.710 174.900 -0.234 0.000 0.977 284 G CA 0.410 45.418 45.100 -0.154 0.000 0.652 284 G HN 0.550 nan 8.290 nan 0.000 0.531 285 V N -0.627 119.075 119.914 -0.352 0.000 3.506 285 V HA 0.416 4.533 4.120 -0.005 0.000 0.263 285 V C 0.638 176.301 176.094 -0.719 0.000 1.203 285 V CA 1.032 62.987 62.300 -0.576 0.000 1.133 285 V CB -0.390 30.971 31.823 -0.771 0.000 0.802 285 V HN 0.289 nan 8.190 nan 0.000 0.459 286 F N -0.716 119.217 119.950 -0.029 0.000 2.588 286 F HA 0.598 5.122 4.527 -0.005 0.000 0.314 286 F C -2.233 173.563 175.800 -0.008 0.000 1.069 286 F CA -3.510 54.480 58.000 -0.017 0.000 0.931 286 F CB 0.369 39.360 39.000 -0.015 0.000 1.260 286 F HN -0.207 nan 8.300 nan 0.000 0.465 287 P HA -0.081 nan 4.420 nan 0.000 0.252 287 P C -0.789 176.588 177.300 0.128 0.000 1.126 287 P CA 0.491 63.667 63.100 0.126 0.000 0.777 287 P CB 0.055 31.812 31.700 0.095 0.000 0.711 288 L N 3.739 125.024 121.223 0.104 0.000 2.324 288 L HA 0.385 4.722 4.340 -0.005 0.000 0.274 288 L C -0.289 176.629 176.870 0.080 0.000 1.012 288 L CA -0.513 54.398 54.840 0.120 0.000 0.859 288 L CB 1.117 43.264 42.059 0.148 0.000 1.224 288 L HN 0.051 nan 8.230 nan 0.000 0.429 289 E N 3.501 123.745 120.200 0.073 0.000 2.042 289 E HA 0.405 4.752 4.350 -0.005 0.000 0.260 289 E C -1.094 175.535 176.600 0.049 0.000 0.975 289 E CA 0.105 56.534 56.400 0.049 0.000 0.799 289 E CB 0.523 30.246 29.700 0.038 0.000 1.131 289 E HN 0.413 nan 8.360 nan 0.000 0.423 290 D N 2.394 122.808 120.400 0.023 0.000 2.472 290 D HA 0.066 4.703 4.640 -0.005 0.000 0.248 290 D C 0.406 176.681 176.300 -0.042 0.000 1.271 290 D CA -0.149 53.841 54.000 -0.017 0.000 0.888 290 D CB 0.410 41.171 40.800 -0.065 0.000 1.337 290 D HN 0.265 nan 8.370 nan 0.000 0.526 291 E N 0.711 120.908 120.200 -0.006 0.000 2.200 291 E HA -0.267 4.080 4.350 -0.005 0.000 0.211 291 E C 1.164 177.764 176.600 -0.000 0.000 1.048 291 E CA 1.474 57.873 56.400 -0.002 0.000 0.851 291 E CB 0.452 30.163 29.700 0.018 0.000 0.747 291 E HN 0.509 nan 8.360 nan 0.000 0.462 292 E N -0.140 120.093 120.200 0.054 0.000 2.033 292 E HA -0.094 4.253 4.350 -0.005 0.000 0.189 292 E C 2.361 179.065 176.600 0.174 0.000 0.979 292 E CA 0.699 57.238 56.400 0.232 0.000 0.802 292 E CB -0.177 29.781 29.700 0.430 0.000 0.763 292 E HN 0.144 nan 8.360 nan 0.000 0.449 293 V N 2.119 121.879 119.914 -0.256 0.000 2.490 293 V HA -0.191 3.926 4.120 -0.005 0.000 0.250 293 V C 2.488 178.417 176.094 -0.275 0.000 1.061 293 V CA 1.086 63.047 62.300 -0.564 0.000 1.064 293 V CB -0.445 30.733 31.823 -1.075 0.000 0.670 293 V HN 0.186 nan 8.190 nan 0.000 0.461 294 L N -0.176 120.946 121.223 -0.168 0.000 2.362 294 L HA -0.158 4.179 4.340 -0.005 0.000 0.219 294 L C 2.208 179.030 176.870 -0.081 0.000 1.134 294 L CA 1.537 56.320 54.840 -0.095 0.000 0.807 294 L CB 0.092 42.119 42.059 -0.053 0.000 0.927 294 L HN 0.455 nan 8.230 nan 0.000 0.447 295 Q N -2.318 117.414 119.800 -0.113 0.000 2.422 295 Q HA -0.038 4.299 4.340 -0.005 0.000 0.255 295 Q C 1.670 177.518 176.000 -0.253 0.000 0.864 295 Q CA 0.566 56.251 55.803 -0.198 0.000 0.968 295 Q CB 0.115 28.682 28.738 -0.286 0.000 1.130 295 Q HN 0.486 nan 8.270 nan 0.000 0.556 296 H N -0.322 118.819 119.070 0.119 0.000 2.516 296 H HA 0.375 4.928 4.556 -0.005 0.000 0.284 296 H C 0.924 176.342 175.328 0.150 0.000 0.999 296 H CA 0.923 57.068 56.048 0.161 0.000 1.303 296 H CB 0.291 30.203 29.762 0.251 0.000 1.452 296 H HN 0.349 nan 8.280 nan 0.000 0.530 297 G N 0.853 109.772 108.800 0.199 0.000 2.877 297 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.279 297 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.279 297 G C -0.543 174.466 174.900 0.181 0.000 1.431 297 G CA -0.070 45.092 45.100 0.104 0.000 0.883 297 G HN 0.251 nan 8.290 nan 0.000 0.547 298 V N 0.603 120.589 119.914 0.119 0.000 2.448 298 V HA 0.558 4.675 4.120 -0.005 0.000 0.295 298 V C 0.248 176.413 176.094 0.117 0.000 1.025 298 V CA -0.542 61.861 62.300 0.171 0.000 0.859 298 V CB 1.662 33.588 31.823 0.171 0.000 0.988 298 V HN 0.733 nan 8.190 nan 0.000 0.431 299 E N 4.422 124.714 120.200 0.153 0.000 2.156 299 E HA 0.571 4.918 4.350 -0.005 0.000 0.279 299 E C -1.089 175.537 176.600 0.043 0.000 0.965 299 E CA -0.442 55.967 56.400 0.014 0.000 0.789 299 E CB 2.079 31.861 29.700 0.136 0.000 1.098 299 E HN 0.565 nan 8.360 nan 0.000 0.397 300 I N 3.717 124.194 120.570 -0.155 0.000 2.354 300 I HA 0.320 4.487 4.170 -0.005 0.000 0.292 300 I C -0.695 175.349 176.117 -0.122 0.000 0.989 300 I CA -0.595 60.692 61.300 -0.023 0.000 1.188 300 I CB 0.748 38.738 38.000 -0.017 0.000 1.342 300 I HN 0.358 nan 8.210 nan 0.000 0.457 301 F N 3.998 124.025 119.950 0.129 0.000 2.469 301 F HA 0.450 4.973 4.527 -0.007 0.000 0.332 301 F C 0.095 175.935 175.800 0.066 0.000 1.103 301 F CA -0.509 57.566 58.000 0.125 0.000 0.979 301 F CB 1.619 40.656 39.000 0.061 0.000 1.137 301 F HN 0.339 nan 8.300 nan 0.000 0.463 302 Q N 4.561 124.495 119.800 0.222 0.000 2.363 302 Q HA 0.542 4.879 4.340 -0.005 0.000 0.265 302 Q C -1.106 174.964 176.000 0.116 0.000 1.032 302 Q CA -0.363 55.518 55.803 0.130 0.000 0.746 302 Q CB 2.451 31.226 28.738 0.062 0.000 1.237 302 Q HN 0.579 nan 8.270 nan 0.000 0.475 303 I N 1.645 122.275 120.570 0.101 0.000 2.362 303 I HA 0.232 4.399 4.170 -0.005 0.000 0.289 303 I C 0.060 176.208 176.117 0.052 0.000 0.994 303 I CA -0.513 60.827 61.300 0.067 0.000 1.158 303 I CB 1.661 39.683 38.000 0.037 0.000 1.315 303 I HN 0.473 nan 8.210 nan 0.000 0.451 304 E N 5.111 125.343 120.200 0.054 0.000 2.200 304 E HA 0.243 4.590 4.350 -0.005 0.000 0.283 304 E C -0.541 176.122 176.600 0.106 0.000 1.015 304 E CA -0.452 55.992 56.400 0.074 0.000 0.819 304 E CB 1.195 30.931 29.700 0.060 0.000 1.081 304 E HN 0.630 nan 8.360 nan 0.000 0.397 305 T N 2.030 116.682 114.554 0.164 0.000 2.882 305 T HA 0.283 4.630 4.350 -0.005 0.000 0.287 305 T C 1.133 175.978 174.700 0.243 0.000 0.992 305 T CA -0.960 61.252 62.100 0.187 0.000 1.076 305 T CB 1.495 70.477 68.868 0.189 0.000 0.961 305 T HN 0.326 nan 8.240 nan 0.000 0.490 306 R N 1.322 121.930 120.500 0.179 0.000 2.127 306 R HA 0.048 4.385 4.340 -0.005 0.000 0.238 306 R C 0.473 176.849 176.300 0.126 0.000 1.134 306 R CA 0.723 56.917 56.100 0.156 0.000 0.975 306 R CB -0.857 29.512 30.300 0.115 0.000 0.865 306 R HN 0.651 nan 8.270 nan 0.000 0.447 307 N N 1.505 120.277 118.700 0.119 0.000 2.434 307 N HA 0.187 4.924 4.740 -0.005 0.000 0.272 307 N C -2.440 172.972 175.510 -0.165 0.000 1.040 307 N CA -1.465 51.576 53.050 -0.014 0.000 0.956 307 N CB 1.357 39.870 38.487 0.043 0.000 1.108 307 N HN -0.052 nan 8.380 nan 0.000 0.481 308 P HA 0.016 nan 4.420 nan 0.000 0.270 308 P C -0.611 176.264 177.300 -0.708 0.000 1.227 308 P CA 0.397 62.645 63.100 -1.420 0.000 0.788 308 P CB 0.495 31.483 31.700 -1.186 0.000 0.926 309 H N 1.056 119.541 119.070 -0.975 0.000 2.673 309 H HA 0.253 4.807 4.556 -0.003 0.000 0.293 309 H C -0.230 174.876 175.328 -0.370 0.000 1.065 309 H CA -0.527 55.319 56.048 -0.336 0.000 1.236 309 H CB 0.377 30.267 29.762 0.213 0.000 1.389 309 H HN 0.197 nan 8.280 nan 0.000 0.481 310 L N 5.095 126.100 121.223 -0.363 0.000 2.923 310 L HA 0.140 4.477 4.340 -0.005 0.000 0.231 310 L C 0.086 176.933 176.870 -0.037 0.000 1.300 310 L CA -0.357 54.403 54.840 -0.134 0.000 1.184 310 L CB -0.479 41.550 42.059 -0.049 0.000 1.511 310 L HN 0.561 nan 8.230 nan 0.000 0.448 311 H N 2.389 121.583 119.070 0.207 0.000 2.864 311 H HA 0.079 4.631 4.556 -0.006 0.000 0.281 311 H C 0.341 175.771 175.328 0.170 0.000 1.093 311 H CA -0.388 55.774 56.048 0.190 0.000 1.453 311 H CB 0.620 30.498 29.762 0.194 0.000 1.462 311 H HN 0.385 nan 8.280 nan 0.000 0.480 312 E N 3.256 123.611 120.200 0.258 0.000 2.341 312 E HA -0.033 4.314 4.350 -0.005 0.000 0.256 312 E C -0.848 175.836 176.600 0.140 0.000 1.125 312 E CA -0.226 56.282 56.400 0.180 0.000 0.939 312 E CB -0.207 29.596 29.700 0.171 0.000 0.991 312 E HN 0.387 nan 8.360 nan 0.000 0.458 313 N N 3.653 122.409 118.700 0.093 0.000 2.682 313 N HA 0.138 4.875 4.740 -0.005 0.000 0.252 313 N C -0.362 175.122 175.510 -0.042 0.000 1.081 313 N CA -0.487 52.587 53.050 0.040 0.000 0.844 313 N CB 1.699 40.190 38.487 0.007 0.000 1.167 313 N HN 0.468 nan 8.380 nan 0.000 0.523 314 K N 0.717 121.063 120.400 -0.090 0.000 2.863 314 K HA 0.594 4.911 4.320 -0.005 0.000 0.304 314 K C 0.163 176.482 176.600 -0.468 0.000 1.015 314 K CA 0.001 56.176 56.287 -0.186 0.000 1.093 314 K CB 0.162 32.584 32.500 -0.129 0.000 1.345 314 K HN 0.516 nan 8.250 nan 0.000 0.500 315 G N 1.875 110.411 108.800 -0.441 0.000 3.347 315 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.597 315 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.597 315 G C -0.025 174.780 174.900 -0.159 0.000 0.831 315 G CA 0.308 45.145 45.100 -0.437 0.000 0.778 315 G HN 0.827 nan 8.290 nan 0.000 0.459 316 D N 0.923 121.302 120.400 -0.035 0.000 2.085 316 D HA -0.123 4.514 4.640 -0.005 0.000 0.199 316 D C 2.223 178.558 176.300 0.058 0.000 0.981 316 D CA 1.415 55.424 54.000 0.014 0.000 0.834 316 D CB 0.000 40.811 40.800 0.018 0.000 0.992 316 D HN 0.640 nan 8.370 nan 0.000 0.457 317 E N 0.282 120.535 120.200 0.088 0.000 2.209 317 E HA -0.258 4.089 4.350 -0.005 0.000 0.196 317 E C 1.799 178.503 176.600 0.173 0.000 0.993 317 E CA 1.071 57.537 56.400 0.111 0.000 0.819 317 E CB -0.605 29.156 29.700 0.101 0.000 0.745 317 E HN 0.612 nan 8.360 nan 0.000 0.477 318 H N -0.225 118.881 119.070 0.060 0.000 2.292 318 H HA -0.194 4.359 4.556 -0.005 0.000 0.292 318 H C 2.218 177.500 175.328 -0.077 0.000 1.100 318 H CA 1.642 57.753 56.048 0.106 0.000 1.238 318 H CB 0.034 29.875 29.762 0.130 0.000 1.355 318 H HN 0.202 nan 8.280 nan 0.000 0.484 319 I N 0.561 121.174 120.570 0.072 0.000 2.252 319 I HA -0.201 3.966 4.170 -0.005 0.000 0.245 319 I C 2.679 178.757 176.117 -0.065 0.000 1.102 319 I CA 1.044 62.323 61.300 -0.035 0.000 1.385 319 I CB -0.525 37.498 38.000 0.038 0.000 1.064 319 I HN 0.125 nan 8.210 nan 0.000 0.414 320 R N 0.579 121.068 120.500 -0.018 0.000 2.113 320 R HA -0.236 4.101 4.340 -0.005 0.000 0.244 320 R C 1.967 178.231 176.300 -0.059 0.000 1.142 320 R CA 2.231 58.317 56.100 -0.024 0.000 0.953 320 R CB -0.403 29.901 30.300 0.006 0.000 0.860 320 R HN 0.298 nan 8.270 nan 0.000 0.438 321 D N 0.322 120.682 120.400 -0.066 0.000 2.104 321 D HA -0.242 4.395 4.640 -0.005 0.000 0.194 321 D C 1.884 178.042 176.300 -0.237 0.000 0.994 321 D CA 1.648 55.602 54.000 -0.077 0.000 0.830 321 D CB -0.299 40.545 40.800 0.073 0.000 0.959 321 D HN 0.339 nan 8.370 nan 0.000 0.452 322 M N 0.131 119.409 119.600 -0.537 0.000 2.192 322 M HA -0.234 4.243 4.480 -0.005 0.000 0.259 322 M C 2.032 178.212 176.300 -0.201 0.000 1.071 322 M CA 1.155 56.138 55.300 -0.528 0.000 1.082 322 M CB 0.040 32.356 32.600 -0.473 0.000 1.373 322 M HN 0.050 nan 8.290 nan 0.000 0.408 323 L N 0.424 121.568 121.223 -0.131 0.000 2.007 323 L HA -0.124 4.213 4.340 -0.005 0.000 0.205 323 L C 2.158 179.000 176.870 -0.046 0.000 1.073 323 L CA 1.705 56.504 54.840 -0.069 0.000 0.744 323 L CB -0.945 41.083 42.059 -0.051 0.000 0.898 323 L HN 0.431 nan 8.230 nan 0.000 0.435 324 L N 0.480 121.679 121.223 -0.041 0.000 2.012 324 L HA -0.074 4.263 4.340 -0.005 0.000 0.210 324 L C 2.517 179.384 176.870 -0.005 0.000 1.073 324 L CA 2.377 57.204 54.840 -0.021 0.000 0.748 324 L CB -1.448 40.601 42.059 -0.017 0.000 0.891 324 L HN 0.263 nan 8.230 nan 0.000 0.431 325 A N -0.805 122.013 122.820 -0.004 0.000 1.929 325 A HA -0.378 3.939 4.320 -0.005 0.000 0.221 325 A C 2.563 180.161 177.584 0.023 0.000 1.211 325 A CA 2.466 54.518 52.037 0.025 0.000 0.657 325 A CB -1.750 17.271 19.000 0.034 0.000 0.827 325 A HN 0.787 nan 8.150 nan 0.000 0.462 326 C N -0.950 118.350 119.300 0.001 0.000 2.522 326 C HA 0.218 4.675 4.460 -0.005 0.000 0.280 326 C C 2.531 177.532 174.990 0.019 0.000 1.303 326 C CA 0.780 59.801 59.018 0.005 0.000 1.709 326 C CB -1.371 26.360 27.740 -0.016 0.000 2.071 326 C HN 0.574 nan 8.230 nan 0.000 0.492 327 L N 1.363 122.594 121.223 0.013 0.000 2.353 327 L HA -0.033 4.304 4.340 -0.005 0.000 0.220 327 L C 2.830 179.741 176.870 0.069 0.000 1.133 327 L CA 1.204 56.063 54.840 0.031 0.000 0.798 327 L CB -0.897 41.171 42.059 0.016 0.000 0.922 327 L HN 0.489 nan 8.230 nan 0.000 0.445 328 A N 0.901 123.760 122.820 0.066 0.000 1.854 328 A HA -0.176 4.141 4.320 -0.005 0.000 0.214 328 A C 2.488 180.189 177.584 0.195 0.000 1.192 328 A CA 2.058 54.169 52.037 0.124 0.000 0.611 328 A CB -0.951 18.107 19.000 0.097 0.000 0.832 328 A HN 0.462 nan 8.150 nan 0.000 0.442 329 T N -1.192 113.437 114.554 0.124 0.000 2.699 329 T HA -0.190 4.157 4.350 -0.005 0.000 0.268 329 T C 1.730 176.497 174.700 0.111 0.000 1.036 329 T CA 1.812 63.978 62.100 0.111 0.000 1.147 329 T CB -1.082 67.820 68.868 0.057 0.000 0.862 329 T HN 0.090 nan 8.240 nan 0.000 0.446 330 V N 0.815 120.778 119.914 0.082 0.000 2.223 330 V HA -0.163 3.954 4.120 -0.005 0.000 0.244 330 V C 2.199 178.330 176.094 0.061 0.000 1.045 330 V CA 1.934 64.266 62.300 0.053 0.000 1.000 330 V CB -1.152 30.687 31.823 0.027 0.000 0.635 330 V HN 0.501 nan 8.190 nan 0.000 0.445 331 Y N 0.459 120.723 120.300 -0.060 0.000 2.132 331 Y HA -0.345 4.202 4.550 -0.006 0.000 0.280 331 Y C 2.601 178.377 175.900 -0.208 0.000 1.193 331 Y CA 2.430 60.435 58.100 -0.157 0.000 1.157 331 Y CB -0.205 38.113 38.460 -0.238 0.000 0.966 331 Y HN 0.370 nan 8.280 nan 0.000 0.511 332 H N -0.984 118.217 119.070 0.219 0.000 2.553 332 H HA 0.143 4.696 4.556 -0.005 0.000 0.265 332 H C 1.033 176.391 175.328 0.050 0.000 0.964 332 H CA 0.649 56.783 56.048 0.144 0.000 1.156 332 H CB -0.096 29.751 29.762 0.141 0.000 1.411 332 H HN 0.135 nan 8.280 nan 0.000 0.558 333 S N 1.876 117.646 115.700 0.117 0.000 2.558 333 S HA -0.045 4.422 4.470 -0.005 0.000 0.288 333 S C 1.194 175.837 174.600 0.072 0.000 1.318 333 S CA -0.493 57.755 58.200 0.081 0.000 1.056 333 S CB 0.466 63.698 63.200 0.053 0.000 0.853 333 S HN 0.488 nan 8.310 nan 0.000 0.505 334 K N 4.589 125.048 120.400 0.098 0.000 2.968 334 K HA 0.171 4.488 4.320 -0.005 0.000 0.249 334 K C 0.418 177.135 176.600 0.196 0.000 1.062 334 K CA 0.258 56.621 56.287 0.126 0.000 1.215 334 K CB -0.329 32.226 32.500 0.092 0.000 1.097 334 K HN 0.624 nan 8.250 nan 0.000 0.462 335 L N -0.172 121.118 121.223 0.112 0.000 3.500 335 L HA 0.236 4.573 4.340 -0.005 0.000 0.320 335 L C 0.209 177.090 176.870 0.019 0.000 1.205 335 L CA -0.334 54.557 54.840 0.085 0.000 1.117 335 L CB 0.807 42.934 42.059 0.113 0.000 1.542 335 L HN 0.234 nan 8.230 nan 0.000 0.622 336 A N 1.321 124.130 122.820 -0.018 0.000 2.454 336 A HA 0.436 4.753 4.320 -0.005 0.000 0.260 336 A C 0.892 178.424 177.584 -0.087 0.000 1.106 336 A CA 0.140 52.134 52.037 -0.072 0.000 0.780 336 A CB -0.047 18.870 19.000 -0.138 0.000 1.044 336 A HN 0.326 nan 8.150 nan 0.000 0.498 337 T N 0.188 114.694 114.554 -0.079 0.000 2.652 337 T HA 0.161 4.508 4.350 -0.005 0.000 0.319 337 T C 1.026 175.661 174.700 -0.109 0.000 1.029 337 T CA 0.588 62.641 62.100 -0.079 0.000 0.990 337 T CB 0.361 69.189 68.868 -0.068 0.000 1.098 337 T HN 0.594 nan 8.240 nan 0.000 0.520 338 E N 0.871 121.015 120.200 -0.093 0.000 2.031 338 E HA -0.160 4.187 4.350 -0.005 0.000 0.193 338 E C 2.266 178.807 176.600 -0.098 0.000 0.994 338 E CA 1.755 58.093 56.400 -0.103 0.000 0.800 338 E CB -0.393 29.264 29.700 -0.073 0.000 0.752 338 E HN 0.807 nan 8.360 nan 0.000 0.447 339 E N 0.273 120.428 120.200 -0.074 0.000 2.204 339 E HA -0.121 4.226 4.350 -0.005 0.000 0.195 339 E C 2.202 178.765 176.600 -0.061 0.000 0.990 339 E CA 1.024 57.389 56.400 -0.060 0.000 0.821 339 E CB -0.541 29.129 29.700 -0.049 0.000 0.750 339 E HN 0.221 nan 8.360 nan 0.000 0.477 340 V N 1.487 121.355 119.914 -0.076 0.000 2.255 340 V HA -0.187 3.930 4.120 -0.005 0.000 0.243 340 V C 2.736 178.773 176.094 -0.094 0.000 1.038 340 V CA 1.859 64.115 62.300 -0.073 0.000 1.008 340 V CB -0.672 31.108 31.823 -0.073 0.000 0.645 340 V HN 0.171 nan 8.190 nan 0.000 0.449 341 R N -0.168 120.222 120.500 -0.185 0.000 2.133 341 R HA -0.304 4.033 4.340 -0.005 0.000 0.247 341 R C 2.369 178.595 176.300 -0.124 0.000 1.151 341 R CA 2.308 58.194 56.100 -0.356 0.000 0.971 341 R CB -0.231 29.708 30.300 -0.602 0.000 0.866 341 R HN 0.604 nan 8.270 nan 0.000 0.447 342 Q N -0.355 119.400 119.800 -0.074 0.000 2.049 342 Q HA -0.096 4.241 4.340 -0.005 0.000 0.198 342 Q C 1.998 178.007 176.000 0.016 0.000 0.971 342 Q CA 2.173 57.971 55.803 -0.008 0.000 0.833 342 Q CB -0.315 28.407 28.738 -0.026 0.000 0.896 342 Q HN 0.257 nan 8.270 nan 0.000 0.434 343 S N -0.858 114.841 115.700 -0.002 0.000 2.343 343 S HA -0.128 4.339 4.470 -0.005 0.000 0.219 343 S C 2.007 176.618 174.600 0.018 0.000 1.033 343 S CA 1.451 59.651 58.200 0.001 0.000 1.014 343 S CB -0.831 62.361 63.200 -0.012 0.000 0.915 343 S HN 0.287 nan 8.310 nan 0.000 0.435 344 V N 2.406 122.337 119.914 0.029 0.000 2.277 344 V HA -0.203 3.914 4.120 -0.005 0.000 0.253 344 V C 2.623 178.755 176.094 0.063 0.000 1.067 344 V CA 2.250 64.581 62.300 0.052 0.000 1.047 344 V CB -0.786 31.091 31.823 0.090 0.000 0.649 344 V HN 0.557 nan 8.190 nan 0.000 0.447 345 L N -0.417 120.871 121.223 0.108 0.000 1.970 345 L HA -0.210 4.127 4.340 -0.005 0.000 0.212 345 L C 2.547 179.431 176.870 0.024 0.000 1.071 345 L CA 2.317 57.202 54.840 0.075 0.000 0.751 345 L CB -1.008 41.134 42.059 0.139 0.000 0.889 345 L HN 0.492 nan 8.230 nan 0.000 0.432 346 E N -0.453 119.761 120.200 0.024 0.000 2.045 346 E HA -0.307 4.040 4.350 -0.005 0.000 0.212 346 E C 1.946 178.545 176.600 -0.001 0.000 1.039 346 E CA 1.706 58.110 56.400 0.007 0.000 0.860 346 E CB -0.183 29.520 29.700 0.005 0.000 0.776 346 E HN 0.388 nan 8.360 nan 0.000 0.467 347 E N 0.426 120.626 120.200 -0.001 0.000 2.172 347 E HA -0.268 4.079 4.350 -0.005 0.000 0.213 347 E C 2.166 178.759 176.600 -0.012 0.000 1.051 347 E CA 1.252 57.648 56.400 -0.008 0.000 0.860 347 E CB -0.327 29.368 29.700 -0.007 0.000 0.755 347 E HN 0.269 nan 8.360 nan 0.000 0.462 348 L N 0.371 121.587 121.223 -0.011 0.000 1.961 348 L HA -0.231 4.106 4.340 -0.005 0.000 0.209 348 L C 2.808 179.664 176.870 -0.023 0.000 1.075 348 L CA 1.712 56.540 54.840 -0.021 0.000 0.749 348 L CB -0.648 41.391 42.059 -0.034 0.000 0.890 348 L HN 0.228 nan 8.230 nan 0.000 0.433 349 Q N 0.180 119.965 119.800 -0.025 0.000 2.443 349 Q HA -0.153 4.184 4.340 -0.005 0.000 0.213 349 Q C 1.607 177.598 176.000 -0.015 0.000 0.982 349 Q CA 1.211 57.001 55.803 -0.022 0.000 0.894 349 Q CB -0.420 28.304 28.738 -0.023 0.000 0.947 349 Q HN 0.459 nan 8.270 nan 0.000 0.480 350 A N 0.806 123.618 122.820 -0.013 0.000 2.255 350 A HA 0.416 4.733 4.320 -0.005 0.000 0.206 350 A C 1.157 178.734 177.584 -0.012 0.000 1.193 350 A CA 0.656 52.686 52.037 -0.011 0.000 0.794 350 A CB -0.074 18.920 19.000 -0.011 0.000 0.794 350 A HN 0.569 nan 8.150 nan 0.000 0.481 351 A N -2.623 120.190 122.820 -0.012 0.000 2.297 351 A HA 0.516 4.833 4.320 -0.005 0.000 0.230 351 A C 0.670 178.247 177.584 -0.011 0.000 2.091 351 A CA 0.449 52.480 52.037 -0.011 0.000 1.861 351 A CB -0.619 18.374 19.000 -0.012 0.000 0.755 351 A HN 2.005 nan 8.150 nan 0.000 0.905 352 G N 0.045 108.838 108.800 -0.011 0.000 1.812 352 G HA2 0.433 4.390 3.960 -0.005 0.000 0.053 352 G HA3 0.433 4.390 3.960 -0.005 0.000 0.053 352 G C 1.386 176.275 174.900 -0.017 0.000 0.844 352 G CA 1.600 46.693 45.100 -0.012 0.000 1.151 352 G HN 1.866 nan 8.290 nan 0.000 0.362 353 A N -0.996 121.809 122.820 -0.025 0.000 1.556 353 A HA -0.026 4.292 4.320 -0.005 0.000 0.339 353 A C 1.403 178.966 177.584 -0.034 0.000 4.142 353 A CA 3.100 55.115 52.037 -0.037 0.000 0.907 353 A CB -0.893 18.074 19.000 -0.054 0.000 0.732 353 A HN 2.489 nan 8.150 nan 0.000 0.579 354 L N -5.965 115.242 121.223 -0.027 0.000 0.587 354 L HA 0.292 4.629 4.340 -0.005 0.000 0.356 354 L C 0.366 177.223 176.870 -0.022 0.000 0.952 354 L CA 1.128 55.956 54.840 -0.021 0.000 1.223 354 L CB -1.649 40.399 42.059 -0.018 0.000 0.020 354 L HN 2.758 nan 8.230 nan 0.000 0.091 355 A N 0.219 123.030 122.820 -0.015 0.000 6.848 355 A HA -0.070 4.247 4.320 -0.005 0.000 0.247 355 A C -1.662 175.916 177.584 -0.011 0.000 2.199 355 A CA 0.538 52.568 52.037 -0.013 0.000 0.681 355 A CB -2.167 16.824 19.000 -0.014 0.000 1.069 355 A HN 0.700 nan 8.150 nan 0.000 0.381 356 P HA 0.185 nan 4.420 nan 0.000 0.216 356 P C 0.910 178.207 177.300 -0.006 0.000 1.153 356 P CA 1.993 65.090 63.100 -0.006 0.000 0.848 356 P CB -0.031 31.667 31.700 -0.003 0.000 0.787 357 G N -1.297 107.498 108.800 -0.008 0.000 2.672 357 G HA2 0.606 4.563 3.960 -0.005 0.000 0.292 357 G HA3 0.606 4.563 3.960 -0.005 0.000 0.292 357 G C -1.751 173.135 174.900 -0.023 0.000 1.375 357 G CA -0.284 44.810 45.100 -0.011 0.000 0.890 357 G HN -0.033 nan 8.290 nan 0.000 0.476 358 E N 0.002 120.176 120.200 -0.044 0.000 2.883 358 E HA 0.123 4.470 4.350 -0.005 0.000 0.355 358 E C -1.106 175.420 176.600 -0.124 0.000 0.939 358 E CA -0.365 55.998 56.400 -0.061 0.000 0.783 358 E CB 0.748 30.416 29.700 -0.055 0.000 1.361 358 E HN 0.429 nan 8.360 nan 0.000 0.413 359 E N 5.893 126.021 120.200 -0.120 0.000 2.104 359 E HA 0.177 4.524 4.350 -0.005 0.000 0.278 359 E C -1.886 174.606 176.600 -0.181 0.000 1.127 359 E CA -1.709 54.552 56.400 -0.231 0.000 0.897 359 E CB 0.360 30.010 29.700 -0.082 0.000 1.043 359 E HN 0.353 nan 8.360 nan 0.000 0.410 360 P HA -0.019 nan 4.420 nan 0.000 0.266 360 P C -2.433 174.899 177.300 0.053 0.000 1.186 360 P CA -0.899 62.129 63.100 -0.119 0.000 0.767 360 P CB -0.368 31.226 31.700 -0.176 0.000 0.820 361 P HA 0.092 nan 4.420 nan 0.000 0.265 361 P C -2.254 174.974 177.300 -0.120 0.000 1.193 361 P CA -0.968 62.113 63.100 -0.033 0.000 0.765 361 P CB -0.677 30.997 31.700 -0.044 0.000 0.823 362 P HA 0.206 nan 4.420 nan 0.000 0.272 362 P C -2.397 174.716 177.300 -0.312 0.000 1.240 362 P CA -1.490 61.152 63.100 -0.763 0.000 0.791 362 P CB -1.008 30.299 31.700 -0.655 0.000 0.978 363 P HA 0.089 nan 4.420 nan 0.000 0.286 363 P C -0.384 176.832 177.300 -0.140 0.000 1.269 363 P CA -0.376 62.651 63.100 -0.122 0.000 0.787 363 P CB 0.460 32.124 31.700 -0.061 0.000 0.920 364 V N 2.318 122.146 119.914 -0.144 0.000 2.397 364 V HA 0.262 4.379 4.120 -0.005 0.000 0.262 364 V C -0.029 175.926 176.094 -0.232 0.000 1.047 364 V CA -0.297 61.886 62.300 -0.194 0.000 1.003 364 V CB -0.543 31.157 31.823 -0.206 0.000 1.037 364 V HN 0.249 nan 8.190 nan 0.000 0.480 365 L N 5.960 127.052 121.223 -0.218 0.000 2.325 365 L HA 0.593 4.930 4.340 -0.005 0.000 0.278 365 L C -0.312 176.430 176.870 -0.214 0.000 1.023 365 L CA -0.294 54.445 54.840 -0.168 0.000 0.811 365 L CB 1.589 43.596 42.059 -0.086 0.000 1.249 365 L HN 0.592 nan 8.230 nan 0.000 0.431 366 Y N 4.083 124.373 120.300 -0.016 0.000 2.310 366 Y HA 0.408 4.955 4.550 -0.005 0.000 0.326 366 Y C -1.887 174.010 175.900 -0.004 0.000 1.151 366 Y CA -2.290 55.799 58.100 -0.019 0.000 1.195 366 Y CB 0.485 39.009 38.460 0.105 0.000 1.210 366 Y HN 0.418 nan 8.280 nan 0.000 0.483 367 P HA 0.182 nan 4.420 nan 0.000 0.276 367 P C -2.709 174.741 177.300 0.251 0.000 1.252 367 P CA -1.824 61.325 63.100 0.082 0.000 0.802 367 P CB 0.427 32.088 31.700 -0.065 0.000 1.035 368 P HA 0.045 nan 4.420 nan 0.000 0.266 368 P C 0.887 178.279 177.300 0.152 0.000 1.186 368 P CA 0.461 63.648 63.100 0.145 0.000 0.767 368 P CB 0.191 31.953 31.700 0.102 0.000 0.820 369 L N 1.562 122.786 121.223 0.002 0.000 2.599 369 L HA -0.081 4.256 4.340 -0.005 0.000 0.230 369 L C 1.948 178.769 176.870 -0.081 0.000 1.141 369 L CA 0.720 55.444 54.840 -0.193 0.000 0.877 369 L CB -0.445 41.451 42.059 -0.272 0.000 1.009 369 L HN 0.448 nan 8.230 nan 0.000 0.447 370 S N -1.793 113.916 115.700 0.015 0.000 2.383 370 S HA -0.201 4.266 4.470 -0.005 0.000 0.227 370 S C 1.963 176.597 174.600 0.056 0.000 1.026 370 S CA 1.107 59.327 58.200 0.032 0.000 0.981 370 S CB -0.442 62.790 63.200 0.055 0.000 0.818 370 S HN 0.409 nan 8.310 nan 0.000 0.472 371 S N 0.688 116.456 115.700 0.113 0.000 2.693 371 S HA 0.056 4.523 4.470 -0.005 0.000 0.243 371 S C 0.237 174.949 174.600 0.187 0.000 0.973 371 S CA -0.171 58.132 58.200 0.171 0.000 0.969 371 S CB -0.981 62.377 63.200 0.263 0.000 0.771 371 S HN 0.536 nan 8.310 nan 0.000 0.542 372 L N 0.962 122.242 121.223 0.095 0.000 2.354 372 L HA 0.644 4.981 4.340 -0.005 0.000 0.269 372 L C -1.033 175.844 176.870 0.010 0.000 1.005 372 L CA -0.499 54.374 54.840 0.056 0.000 0.819 372 L CB 1.958 43.968 42.059 -0.081 0.000 1.311 372 L HN -0.094 nan 8.230 nan 0.000 0.423 373 D N 3.683 124.089 120.400 0.010 0.000 2.485 373 D HA 0.156 4.793 4.640 -0.005 0.000 0.221 373 D C 0.949 177.231 176.300 -0.029 0.000 1.112 373 D CA -0.323 53.673 54.000 -0.006 0.000 0.911 373 D CB 0.771 41.574 40.800 0.004 0.000 1.019 373 D HN 0.490 nan 8.370 nan 0.000 0.516 374 L N 3.053 124.249 121.223 -0.046 0.000 2.043 374 L HA -0.187 4.150 4.340 -0.005 0.000 0.212 374 L C 2.138 178.979 176.870 -0.048 0.000 1.075 374 L CA 1.639 56.442 54.840 -0.062 0.000 0.752 374 L CB -1.031 40.988 42.059 -0.066 0.000 0.891 374 L HN 0.494 nan 8.230 nan 0.000 0.432 375 Q N -0.634 119.145 119.800 -0.034 0.000 2.119 375 Q HA -0.067 4.270 4.340 -0.005 0.000 0.201 375 Q C 2.214 178.201 176.000 -0.022 0.000 0.972 375 Q CA 1.700 57.486 55.803 -0.029 0.000 0.847 375 Q CB -0.317 28.406 28.738 -0.025 0.000 0.903 375 Q HN 0.446 nan 8.270 nan 0.000 0.433 376 A N -0.500 122.310 122.820 -0.018 0.000 1.917 376 A HA -0.168 4.149 4.320 -0.005 0.000 0.219 376 A C 2.236 179.813 177.584 -0.011 0.000 1.182 376 A CA 1.895 53.925 52.037 -0.011 0.000 0.633 376 A CB -0.832 18.165 19.000 -0.006 0.000 0.819 376 A HN 0.265 nan 8.150 nan 0.000 0.448 377 V N -0.372 119.526 119.914 -0.026 0.000 2.307 377 V HA -0.204 3.913 4.120 -0.005 0.000 0.245 377 V C 2.604 178.691 176.094 -0.011 0.000 1.045 377 V CA 2.062 64.341 62.300 -0.035 0.000 1.024 377 V CB -0.814 30.955 31.823 -0.090 0.000 0.651 377 V HN 0.583 nan 8.190 nan 0.000 0.449 378 R N 0.352 120.844 120.500 -0.015 0.000 2.073 378 R HA -0.241 4.096 4.340 -0.005 0.000 0.234 378 R C 2.406 178.713 176.300 0.012 0.000 1.134 378 R CA 2.074 58.180 56.100 0.010 0.000 0.952 378 R CB -0.262 30.025 30.300 -0.021 0.000 0.850 378 R HN 0.413 nan 8.270 nan 0.000 0.433 379 K N 0.240 120.636 120.400 -0.005 0.000 2.049 379 K HA -0.236 4.081 4.320 -0.005 0.000 0.219 379 K C 1.757 178.356 176.600 -0.002 0.000 1.056 379 K CA 2.401 58.683 56.287 -0.008 0.000 0.946 379 K CB -0.478 32.018 32.500 -0.007 0.000 0.723 379 K HN 0.277 nan 8.250 nan 0.000 0.453 380 A N -0.528 122.304 122.820 0.020 0.000 1.929 380 A HA 0.001 4.318 4.320 -0.005 0.000 0.216 380 A C 1.674 179.313 177.584 0.091 0.000 1.176 380 A CA 1.062 53.129 52.037 0.051 0.000 0.628 380 A CB -0.250 18.789 19.000 0.064 0.000 0.816 380 A HN 0.290 nan 8.150 nan 0.000 0.444 381 L N -0.025 121.270 121.223 0.121 0.000 2.627 381 L HA 0.129 4.466 4.340 -0.005 0.000 0.233 381 L C 1.981 178.893 176.870 0.070 0.000 1.144 381 L CA 0.738 55.721 54.840 0.238 0.000 0.892 381 L CB -1.060 41.193 42.059 0.324 0.000 1.039 381 L HN 0.526 nan 8.230 nan 0.000 0.442 382 R N 0.800 121.257 120.500 -0.071 0.000 2.113 382 R HA -0.131 4.206 4.340 -0.005 0.000 0.231 382 R C 2.029 178.239 176.300 -0.150 0.000 1.129 382 R CA 1.994 58.050 56.100 -0.074 0.000 0.915 382 R CB -1.220 29.031 30.300 -0.082 0.000 0.837 382 R HN 0.245 nan 8.270 nan 0.000 0.430 383 G N -1.054 107.518 108.800 -0.380 0.000 2.708 383 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.210 383 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.210 383 G C 0.476 175.256 174.900 -0.200 0.000 1.141 383 G CA 0.777 45.695 45.100 -0.303 0.000 0.788 383 G HN 0.557 nan 8.290 nan 0.000 0.531 384 H N -1.939 117.158 119.070 0.045 0.000 3.058 384 H HA 0.156 4.709 4.556 -0.005 0.000 0.258 384 H C 1.570 176.839 175.328 -0.097 0.000 1.015 384 H CA -0.954 55.040 56.048 -0.089 0.000 1.210 384 H CB -0.331 29.334 29.762 -0.161 0.000 1.481 384 H HN 0.336 nan 8.280 nan 0.000 0.492 385 F N 3.100 123.110 119.950 0.100 0.000 2.271 385 F HA -0.261 4.263 4.527 -0.005 0.000 0.302 385 F C 2.369 178.264 175.800 0.159 0.000 1.063 385 F CA 1.481 59.629 58.000 0.247 0.000 1.362 385 F CB 0.266 39.389 39.000 0.205 0.000 1.060 385 F HN 0.165 nan 8.300 nan 0.000 0.521 386 S N 0.260 116.081 115.700 0.201 0.000 2.528 386 S HA -0.061 4.406 4.470 -0.005 0.000 0.219 386 S C 1.734 176.343 174.600 0.014 0.000 0.985 386 S CA 0.128 58.411 58.200 0.139 0.000 0.914 386 S CB -0.447 62.824 63.200 0.119 0.000 0.776 386 S HN 0.601 nan 8.310 nan 0.000 0.526 387 R N -0.717 119.698 120.500 -0.142 0.000 2.275 387 R HA 0.242 4.579 4.340 -0.005 0.000 0.199 387 R C 0.844 177.089 176.300 -0.092 0.000 0.989 387 R CA 0.513 56.513 56.100 -0.166 0.000 1.016 387 R CB -0.487 29.668 30.300 -0.242 0.000 0.918 387 R HN 0.403 nan 8.270 nan 0.000 0.473 388 F N 1.187 121.142 119.950 0.009 0.000 2.437 388 F HA 0.259 4.783 4.527 -0.005 0.000 0.288 388 F C 1.093 176.835 175.800 -0.097 0.000 1.085 388 F CA -0.651 57.295 58.000 -0.089 0.000 1.430 388 F CB -0.293 38.565 39.000 -0.237 0.000 1.120 388 F HN -0.166 nan 8.300 nan 0.000 0.556 389 R N 0.798 121.389 120.500 0.152 0.000 2.389 389 R HA 0.359 4.696 4.340 -0.005 0.000 0.295 389 R C -1.017 175.363 176.300 0.132 0.000 1.075 389 R CA 0.043 56.262 56.100 0.198 0.000 1.005 389 R CB 0.736 31.247 30.300 0.352 0.000 0.987 389 R HN -0.091 nan 8.270 nan 0.000 0.452 390 V N 8.613 128.594 119.914 0.111 0.000 2.318 390 V HA 0.301 4.418 4.120 -0.005 0.000 0.271 390 V C -1.597 174.548 176.094 0.084 0.000 1.030 390 V CA -1.845 60.502 62.300 0.079 0.000 0.844 390 V CB 1.122 32.978 31.823 0.056 0.000 1.015 390 V HN 0.905 nan 8.190 nan 0.000 0.460 391 P HA 0.000 nan 4.420 nan 0.000 0.216 391 P CA 0.000 63.139 63.100 0.065 0.000 0.800 391 P CB 0.000 31.721 31.700 0.036 0.000 0.726