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 3daq_1_A DATA FIRST_RESID 2 DATA SEQUENCE THLFEGVGVA LTTPFTNNKV NLEALKAHVN FLLENNAQAI IVNGTTAESP DATA SEQUENCE TLTTDEKELI LKTVIDLVDK RVPVIAGTGT NDTEKSIQAS IQAKALGADA DATA SEQUENCE IMLITPYYNK TNQRGLVKHF EAIADAVKLP VVLYNVPSRT NMTIEPETVE DATA SEQUENCE ILSQHPYIVA LKDATNDFEY LEEVKKRIDT NSFALYSGND DNVVEYYQRG DATA SEQUENCE GQGVISVIAN VIPKEFQALY DAQQSGLDIQ DQFKPIGTLL SALSVDINPI DATA SEQUENCE PIKALTSYLG FGNYELRLPL VSLEDTDTKV LREAYDTFKA GE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.601 174.700 -0.166 0.000 1.109 2 T CA 0.000 61.916 62.100 -0.306 0.000 1.349 2 T CB 0.000 68.785 68.868 -0.138 0.000 0.612 3 H N 1.505 120.567 119.070 -0.013 0.000 2.707 3 H HA 0.373 4.930 4.556 0.001 0.000 0.359 3 H C 1.533 176.878 175.328 0.028 0.000 1.113 3 H CA -0.840 55.194 56.048 -0.023 0.000 1.422 3 H CB 1.091 30.809 29.762 -0.073 0.000 1.443 3 H HN 0.341 nan 8.280 nan 0.000 0.591 4 L N 1.531 122.874 121.223 0.200 0.000 2.042 4 L HA -0.138 4.204 4.340 0.002 0.000 0.210 4 L C 0.173 177.228 176.870 0.308 0.000 1.076 4 L CA 1.329 56.302 54.840 0.223 0.000 0.749 4 L CB -0.112 42.112 42.059 0.275 0.000 0.893 4 L HN 0.543 nan 8.230 nan 0.000 0.432 5 F N -3.352 116.663 119.950 0.109 0.000 2.773 5 F HA 0.634 5.161 4.527 0.000 0.000 0.314 5 F C -1.134 174.724 175.800 0.096 0.000 1.160 5 F CA -1.457 56.565 58.000 0.037 0.000 0.920 5 F CB 1.120 40.064 39.000 -0.093 0.000 1.323 5 F HN -0.301 nan 8.300 nan 0.000 0.457 6 E N 0.509 120.748 120.200 0.065 0.000 2.343 6 E HA 0.624 4.976 4.350 0.002 0.000 0.270 6 E C -0.051 176.387 176.600 -0.269 0.000 0.895 6 E CA -0.570 55.745 56.400 -0.141 0.000 0.767 6 E CB 2.305 32.010 29.700 0.008 0.000 1.248 6 E HN 1.273 nan 8.360 nan 0.000 0.440 7 G N 0.257 108.494 108.800 -0.938 0.000 2.503 7 G HA2 -0.240 3.721 3.960 0.002 0.000 0.235 7 G HA3 -0.240 3.721 3.960 0.002 0.000 0.235 7 G C -0.777 173.991 174.900 -0.220 0.000 1.179 7 G CA -0.402 44.037 45.100 -1.102 0.000 0.944 7 G HN 0.454 nan 8.290 nan 0.000 0.580 8 V N 2.480 122.351 119.914 -0.073 0.000 2.348 8 V HA 0.613 4.735 4.120 0.002 0.000 0.270 8 V C 1.226 177.252 176.094 -0.114 0.000 1.037 8 V CA 0.413 62.734 62.300 0.036 0.000 0.872 8 V CB 0.544 32.440 31.823 0.122 0.000 1.002 8 V HN 1.476 nan 8.190 nan 0.000 0.464 9 G N 3.824 112.501 108.800 -0.205 0.000 2.400 9 G HA2 0.554 4.515 3.960 0.002 0.000 0.301 9 G HA3 0.554 4.515 3.960 0.002 0.000 0.301 9 G C -0.734 174.012 174.900 -0.256 0.000 1.154 9 G CA -0.414 44.365 45.100 -0.535 0.000 0.852 9 G HN 0.523 nan 8.290 nan 0.000 0.511 10 V N 1.355 121.107 119.914 -0.270 0.000 2.394 10 V HA 0.525 4.647 4.120 0.002 0.000 0.282 10 V C 0.725 176.712 176.094 -0.178 0.000 1.031 10 V CA -0.807 61.387 62.300 -0.177 0.000 0.881 10 V CB 1.363 33.075 31.823 -0.184 0.000 0.982 10 V HN 0.979 nan 8.190 nan 0.000 0.451 11 A N 5.831 128.573 122.820 -0.129 0.000 2.805 11 A HA 0.454 4.775 4.320 0.002 0.000 0.301 11 A C -0.244 177.287 177.584 -0.087 0.000 1.557 11 A CA -0.181 51.787 52.037 -0.115 0.000 1.254 11 A CB -0.531 18.413 19.000 -0.094 0.000 1.114 11 A HN 0.807 nan 8.150 nan 0.000 0.553 12 L N 3.572 124.730 121.223 -0.109 0.000 2.455 12 L HA 0.264 4.605 4.340 0.002 0.000 0.272 12 L C 1.111 177.954 176.870 -0.044 0.000 1.174 12 L CA 0.700 55.481 54.840 -0.098 0.000 0.869 12 L CB 0.454 42.423 42.059 -0.150 0.000 1.130 12 L HN 0.711 nan 8.230 nan 0.000 0.474 13 T N 1.058 115.623 114.554 0.017 0.000 2.828 13 T HA 0.341 4.692 4.350 0.002 0.000 0.290 13 T C 0.196 174.855 174.700 -0.068 0.000 1.019 13 T CA -0.685 61.410 62.100 -0.008 0.000 1.031 13 T CB 0.469 69.344 68.868 0.011 0.000 1.001 13 T HN 0.681 nan 8.240 nan 0.000 0.531 14 T N 3.808 118.259 114.554 -0.172 0.000 2.758 14 T HA 0.480 4.831 4.350 0.002 0.000 0.285 14 T C -2.546 171.855 174.700 -0.499 0.000 0.981 14 T CA -1.104 60.789 62.100 -0.344 0.000 0.965 14 T CB 1.171 69.746 68.868 -0.487 0.000 0.927 14 T HN 0.532 nan 8.240 nan 0.000 0.448 15 P HA 0.453 nan 4.420 nan 0.000 0.287 15 P C -1.172 175.950 177.300 -0.296 0.000 1.281 15 P CA -0.549 62.409 63.100 -0.236 0.000 0.781 15 P CB 0.440 32.098 31.700 -0.070 0.000 0.903 16 F N 0.972 120.943 119.950 0.036 0.000 2.480 16 F HA 0.483 5.012 4.527 0.003 0.000 0.329 16 F C 0.802 176.616 175.800 0.023 0.000 1.091 16 F CA -0.254 57.761 58.000 0.024 0.000 0.972 16 F CB 1.865 40.874 39.000 0.015 0.000 1.150 16 F HN 0.102 nan 8.300 nan 0.000 0.467 17 T N 1.959 116.651 114.554 0.231 0.000 2.881 17 T HA 0.263 4.615 4.350 0.002 0.000 0.291 17 T C -0.420 174.335 174.700 0.092 0.000 0.990 17 T CA -1.080 61.096 62.100 0.127 0.000 0.976 17 T CB 0.581 69.500 68.868 0.084 0.000 0.970 17 T HN 0.657 nan 8.240 nan 0.000 0.438 18 N N 2.891 121.621 118.700 0.050 0.000 2.725 18 N HA -0.230 4.511 4.740 0.002 0.000 0.251 18 N C 0.281 175.780 175.510 -0.017 0.000 1.031 18 N CA 0.427 53.483 53.050 0.008 0.000 0.720 18 N CB -0.869 37.624 38.487 0.010 0.000 0.930 18 N HN 0.779 nan 8.380 nan 0.000 0.543 19 N N -0.952 117.713 118.700 -0.059 0.000 2.714 19 N HA -0.243 4.498 4.740 0.002 0.000 0.250 19 N C -0.695 174.761 175.510 -0.090 0.000 1.117 19 N CA 1.855 54.774 53.050 -0.219 0.000 0.719 19 N CB -0.334 38.020 38.487 -0.222 0.000 1.081 19 N HN 0.717 nan 8.380 nan 0.000 0.557 20 K N -0.372 120.094 120.400 0.110 0.000 2.378 20 K HA 0.486 4.808 4.320 0.002 0.000 0.252 20 K C -0.442 176.347 176.600 0.315 0.000 0.931 20 K CA -0.776 55.615 56.287 0.172 0.000 0.794 20 K CB 1.481 34.035 32.500 0.091 0.000 1.181 20 K HN -0.079 nan 8.250 nan 0.000 0.425 21 V N 3.982 124.068 119.914 0.286 0.000 2.540 21 V HA -0.053 4.068 4.120 0.002 0.000 0.297 21 V C 0.385 176.529 176.094 0.083 0.000 1.024 21 V CA -0.069 62.323 62.300 0.153 0.000 1.105 21 V CB 0.392 32.262 31.823 0.078 0.000 0.938 21 V HN 0.695 nan 8.190 nan 0.000 0.482 22 N N 5.180 123.907 118.700 0.045 0.000 2.558 22 N HA 0.244 4.985 4.740 0.002 0.000 0.233 22 N C 0.707 176.230 175.510 0.021 0.000 1.038 22 N CA -0.153 52.923 53.050 0.042 0.000 0.934 22 N CB 1.024 39.541 38.487 0.051 0.000 1.175 22 N HN 0.646 nan 8.380 nan 0.000 0.512 23 L N 2.158 123.394 121.223 0.022 0.000 2.141 23 L HA -0.104 4.238 4.340 0.002 0.000 0.209 23 L C 1.510 178.392 176.870 0.021 0.000 1.094 23 L CA 0.939 55.787 54.840 0.013 0.000 0.763 23 L CB 0.026 42.093 42.059 0.013 0.000 0.908 23 L HN 0.412 nan 8.230 nan 0.000 0.437 24 E N 0.506 120.725 120.200 0.031 0.000 2.072 24 E HA -0.157 4.194 4.350 0.002 0.000 0.191 24 E C 2.307 178.947 176.600 0.067 0.000 0.985 24 E CA 1.366 57.791 56.400 0.042 0.000 0.801 24 E CB -0.345 29.378 29.700 0.039 0.000 0.750 24 E HN 0.410 nan 8.360 nan 0.000 0.452 25 A N 0.605 123.471 122.820 0.077 0.000 1.930 25 A HA -0.121 4.200 4.320 0.002 0.000 0.217 25 A C 2.145 179.789 177.584 0.099 0.000 1.175 25 A CA 1.142 53.263 52.037 0.139 0.000 0.627 25 A CB -0.605 18.469 19.000 0.123 0.000 0.815 25 A HN 0.266 nan 8.150 nan 0.000 0.443 26 L N -0.118 121.123 121.223 0.030 0.000 2.017 26 L HA -0.153 4.189 4.340 0.002 0.000 0.208 26 L C 2.208 179.064 176.870 -0.023 0.000 1.073 26 L CA 2.350 57.182 54.840 -0.012 0.000 0.745 26 L CB -0.471 41.570 42.059 -0.031 0.000 0.894 26 L HN 0.340 nan 8.230 nan 0.000 0.432 27 K N -0.612 119.789 120.400 0.001 0.000 2.057 27 K HA -0.058 4.263 4.320 0.002 0.000 0.206 27 K C 2.120 178.734 176.600 0.022 0.000 1.050 27 K CA 1.251 57.538 56.287 0.000 0.000 0.935 27 K CB -0.434 32.074 32.500 0.013 0.000 0.715 27 K HN 0.469 nan 8.250 nan 0.000 0.439 28 A N 0.990 123.858 122.820 0.079 0.000 1.908 28 A HA -0.242 4.079 4.320 0.002 0.000 0.218 28 A C 2.005 179.638 177.584 0.082 0.000 1.181 28 A CA 1.609 53.748 52.037 0.169 0.000 0.627 28 A CB -0.839 18.345 19.000 0.307 0.000 0.818 28 A HN 0.438 nan 8.150 nan 0.000 0.445 29 H N -0.793 118.031 119.070 -0.409 0.000 2.326 29 H HA -0.087 4.470 4.556 0.002 0.000 0.301 29 H C 2.045 177.172 175.328 -0.335 0.000 1.081 29 H CA 1.481 56.945 56.048 -0.974 0.000 1.334 29 H CB 0.150 29.263 29.762 -1.081 0.000 1.385 29 H HN 0.243 nan 8.280 nan 0.000 0.504 30 V N 1.615 121.385 119.914 -0.241 0.000 2.332 30 V HA -0.282 3.839 4.120 0.002 0.000 0.248 30 V C 2.145 178.173 176.094 -0.109 0.000 1.055 30 V CA 1.860 64.030 62.300 -0.217 0.000 1.038 30 V CB -0.512 31.218 31.823 -0.156 0.000 0.651 30 V HN 0.527 nan 8.190 nan 0.000 0.450 31 N N -0.225 118.460 118.700 -0.025 0.000 2.120 31 N HA -0.181 4.561 4.740 0.002 0.000 0.188 31 N C 1.657 177.212 175.510 0.075 0.000 1.024 31 N CA 1.649 54.715 53.050 0.027 0.000 0.852 31 N CB -0.505 38.022 38.487 0.065 0.000 1.003 31 N HN 0.577 nan 8.380 nan 0.000 0.424 32 F N 1.500 121.437 119.950 -0.023 0.000 2.134 32 F HA -0.054 4.476 4.527 0.004 0.000 0.299 32 F C 1.964 177.751 175.800 -0.021 0.000 1.097 32 F CA 1.062 59.085 58.000 0.039 0.000 1.264 32 F CB -0.295 38.804 39.000 0.165 0.000 1.001 32 F HN -0.055 nan 8.300 nan 0.000 0.479 33 L N -0.171 120.957 121.223 -0.159 0.000 2.056 33 L HA -0.211 4.130 4.340 0.002 0.000 0.207 33 L C 2.500 179.227 176.870 -0.239 0.000 1.078 33 L CA 1.127 55.793 54.840 -0.290 0.000 0.749 33 L CB -0.821 41.075 42.059 -0.272 0.000 0.901 33 L HN 0.226 nan 8.230 nan 0.000 0.433 34 L N -0.315 120.808 121.223 -0.166 0.000 2.046 34 L HA -0.207 4.134 4.340 0.002 0.000 0.208 34 L C 2.636 179.438 176.870 -0.113 0.000 1.077 34 L CA 1.069 55.834 54.840 -0.124 0.000 0.747 34 L CB -0.465 41.542 42.059 -0.087 0.000 0.896 34 L HN 0.242 nan 8.230 nan 0.000 0.432 35 E N 0.598 120.732 120.200 -0.111 0.000 2.204 35 E HA -0.183 4.168 4.350 0.002 0.000 0.195 35 E C 1.110 177.632 176.600 -0.130 0.000 0.990 35 E CA 1.153 57.499 56.400 -0.090 0.000 0.821 35 E CB -0.016 29.657 29.700 -0.045 0.000 0.750 35 E HN 0.361 nan 8.360 nan 0.000 0.477 36 N N 0.611 119.175 118.700 -0.227 0.000 2.389 36 N HA 0.051 4.792 4.740 0.002 0.000 0.260 36 N C -0.480 174.942 175.510 -0.146 0.000 1.191 36 N CA 0.124 53.039 53.050 -0.225 0.000 0.885 36 N CB 0.519 38.747 38.487 -0.432 0.000 1.162 36 N HN 0.082 nan 8.380 nan 0.000 0.512 37 N N 0.437 119.071 118.700 -0.110 0.000 2.818 37 N HA -0.166 4.575 4.740 0.002 0.000 0.250 37 N C -0.396 175.072 175.510 -0.070 0.000 1.108 37 N CA 0.619 53.630 53.050 -0.064 0.000 0.745 37 N CB -1.330 37.143 38.487 -0.023 0.000 1.104 37 N HN 0.419 nan 8.380 nan 0.000 0.557 38 A N -0.003 122.748 122.820 -0.115 0.000 2.498 38 A HA 0.185 4.507 4.320 0.002 0.000 0.239 38 A C 1.228 178.722 177.584 -0.150 0.000 1.068 38 A CA 0.407 52.361 52.037 -0.137 0.000 0.766 38 A CB 0.316 19.206 19.000 -0.183 0.000 1.003 38 A HN 0.330 nan 8.150 nan 0.000 0.497 39 Q N -0.096 119.588 119.800 -0.194 0.000 2.384 39 Q HA 0.382 4.724 4.340 0.002 0.000 0.207 39 Q C 0.243 176.005 176.000 -0.396 0.000 0.904 39 Q CA 1.094 56.779 55.803 -0.196 0.000 0.933 39 Q CB 0.494 29.192 28.738 -0.066 0.000 1.077 39 Q HN 0.993 nan 8.270 nan 0.000 0.522 40 A N 0.350 122.828 122.820 -0.570 0.000 2.597 40 A HA 0.656 4.978 4.320 0.002 0.000 0.292 40 A C -1.554 175.730 177.584 -0.500 0.000 1.057 40 A CA -0.669 50.965 52.037 -0.673 0.000 0.674 40 A CB 0.838 18.986 19.000 -1.421 0.000 1.278 40 A HN 0.106 nan 8.150 nan 0.000 0.416 41 I N 1.437 121.785 120.570 -0.370 0.000 2.418 41 I HA 0.382 4.554 4.170 0.002 0.000 0.287 41 I C -1.252 174.718 176.117 -0.245 0.000 1.008 41 I CA -0.564 60.565 61.300 -0.285 0.000 1.104 41 I CB 1.728 39.593 38.000 -0.226 0.000 1.264 41 I HN 0.445 nan 8.210 nan 0.000 0.438 42 I N 7.412 127.843 120.570 -0.231 0.000 2.304 42 I HA 0.281 4.453 4.170 0.002 0.000 0.291 42 I C 0.001 176.039 176.117 -0.132 0.000 1.018 42 I CA -0.340 60.854 61.300 -0.176 0.000 1.260 42 I CB 1.408 39.295 38.000 -0.189 0.000 1.390 42 I HN 0.156 nan 8.210 nan 0.000 0.475 43 V N 6.723 126.578 119.914 -0.098 0.000 2.547 43 V HA 0.428 4.549 4.120 0.002 0.000 0.299 43 V C 0.285 176.355 176.094 -0.041 0.000 1.040 43 V CA -0.830 61.426 62.300 -0.075 0.000 0.913 43 V CB 1.484 33.266 31.823 -0.068 0.000 0.992 43 V HN 0.842 nan 8.190 nan 0.000 0.449 44 N N 2.176 120.858 118.700 -0.031 0.000 2.754 44 N HA -0.141 4.601 4.740 0.002 0.000 0.248 44 N C 0.314 175.836 175.510 0.021 0.000 1.093 44 N CA 1.121 54.171 53.050 -0.000 0.000 0.699 44 N CB -0.838 37.656 38.487 0.013 0.000 1.016 44 N HN 1.011 nan 8.380 nan 0.000 0.552 45 G N -0.782 108.022 108.800 0.006 0.000 2.606 45 G HA2 0.374 4.336 3.960 0.002 0.000 0.262 45 G HA3 0.374 4.336 3.960 0.002 0.000 0.262 45 G C 1.094 176.025 174.900 0.052 0.000 1.394 45 G CA 0.464 45.584 45.100 0.033 0.000 1.044 45 G HN 0.107 nan 8.290 nan 0.000 0.553 46 T N 0.194 114.800 114.554 0.087 0.000 2.720 46 T HA -0.141 4.210 4.350 0.002 0.000 0.268 46 T C 2.460 177.184 174.700 0.041 0.000 1.037 46 T CA 2.076 64.222 62.100 0.078 0.000 1.144 46 T CB -0.466 68.480 68.868 0.131 0.000 0.864 46 T HN 0.392 nan 8.240 nan 0.000 0.444 47 T N 1.590 116.158 114.554 0.023 0.000 2.995 47 T HA 0.180 4.531 4.350 0.002 0.000 0.269 47 T C 2.157 176.860 174.700 0.005 0.000 1.091 47 T CA 0.769 62.875 62.100 0.011 0.000 1.128 47 T CB -0.286 68.578 68.868 -0.007 0.000 0.891 47 T HN 0.428 nan 8.240 nan 0.000 0.492 48 A N 0.990 123.809 122.820 -0.002 0.000 2.235 48 A HA 0.138 4.460 4.320 0.002 0.000 0.208 48 A C 0.792 178.384 177.584 0.014 0.000 1.172 48 A CA 0.336 52.362 52.037 -0.017 0.000 0.786 48 A CB -0.357 18.629 19.000 -0.024 0.000 0.804 48 A HN 0.582 nan 8.150 nan 0.000 0.479 49 E N -0.755 119.473 120.200 0.046 0.000 2.553 49 E HA -0.225 4.126 4.350 0.002 0.000 0.264 49 E C 1.129 177.779 176.600 0.084 0.000 1.068 49 E CA 0.390 56.840 56.400 0.083 0.000 0.774 49 E CB -2.173 27.623 29.700 0.160 0.000 1.349 49 E HN 0.889 nan 8.360 nan 0.000 0.404 50 S N -0.775 114.962 115.700 0.062 0.000 2.387 50 S HA -0.140 4.332 4.470 0.002 0.000 0.230 50 S C -0.624 174.019 174.600 0.072 0.000 1.035 50 S CA 1.271 59.512 58.200 0.068 0.000 1.014 50 S CB -0.702 62.539 63.200 0.068 0.000 0.836 50 S HN 0.181 nan 8.310 nan 0.000 0.466 51 P HA -0.010 nan 4.420 nan 0.000 0.222 51 P C 1.381 178.714 177.300 0.056 0.000 1.147 51 P CA 1.676 64.809 63.100 0.056 0.000 0.790 51 P CB -0.353 31.359 31.700 0.020 0.000 0.780 52 T N -5.345 109.247 114.554 0.063 0.000 3.054 52 T HA 0.231 4.583 4.350 0.002 0.000 0.255 52 T C 0.481 175.227 174.700 0.076 0.000 1.035 52 T CA -0.173 61.960 62.100 0.055 0.000 0.941 52 T CB -0.517 68.375 68.868 0.039 0.000 1.026 52 T HN -0.093 nan 8.240 nan 0.000 0.533 53 L N 3.334 124.617 121.223 0.101 0.000 2.395 53 L HA 0.430 4.771 4.340 0.002 0.000 0.269 53 L C 1.127 178.043 176.870 0.076 0.000 1.133 53 L CA -0.880 54.028 54.840 0.113 0.000 0.812 53 L CB 1.053 43.180 42.059 0.112 0.000 1.125 53 L HN 0.296 nan 8.230 nan 0.000 0.452 54 T N -1.965 112.630 114.554 0.069 0.000 2.828 54 T HA 0.072 4.423 4.350 0.002 0.000 0.290 54 T C 1.141 175.870 174.700 0.049 0.000 1.019 54 T CA -0.520 61.610 62.100 0.050 0.000 1.031 54 T CB 1.148 70.041 68.868 0.042 0.000 1.001 54 T HN 0.635 nan 8.240 nan 0.000 0.531 55 T N 1.153 115.731 114.554 0.040 0.000 2.720 55 T HA -0.114 4.238 4.350 0.002 0.000 0.268 55 T C 1.494 176.213 174.700 0.032 0.000 1.037 55 T CA 1.605 63.727 62.100 0.036 0.000 1.144 55 T CB -0.532 68.354 68.868 0.031 0.000 0.864 55 T HN 0.680 nan 8.240 nan 0.000 0.444 56 D N 1.008 121.426 120.400 0.031 0.000 2.123 56 D HA -0.076 4.566 4.640 0.002 0.000 0.196 56 D C 2.223 178.542 176.300 0.032 0.000 0.992 56 D CA 1.025 55.042 54.000 0.028 0.000 0.833 56 D CB -0.242 40.573 40.800 0.026 0.000 0.954 56 D HN 0.527 nan 8.370 nan 0.000 0.455 57 E N 0.522 120.748 120.200 0.043 0.000 2.051 57 E HA -0.150 4.202 4.350 0.002 0.000 0.192 57 E C 2.063 178.685 176.600 0.038 0.000 0.991 57 E CA 0.892 57.323 56.400 0.052 0.000 0.799 57 E CB 0.064 29.814 29.700 0.084 0.000 0.748 57 E HN 0.246 nan 8.360 nan 0.000 0.449 58 K N 0.824 121.247 120.400 0.038 0.000 2.032 58 K HA -0.180 4.142 4.320 0.002 0.000 0.209 58 K C 2.100 178.710 176.600 0.016 0.000 1.048 58 K CA 1.424 57.728 56.287 0.027 0.000 0.927 58 K CB -0.071 32.450 32.500 0.035 0.000 0.712 58 K HN 0.130 nan 8.250 nan 0.000 0.441 59 E N 0.655 120.866 120.200 0.018 0.000 2.106 59 E HA -0.185 4.166 4.350 0.002 0.000 0.192 59 E C 1.987 178.591 176.600 0.007 0.000 0.984 59 E CA 0.732 57.139 56.400 0.011 0.000 0.806 59 E CB -0.044 29.664 29.700 0.013 0.000 0.750 59 E HN 0.110 nan 8.360 nan 0.000 0.458 60 L N 1.106 122.335 121.223 0.010 0.000 2.027 60 L HA -0.137 4.205 4.340 0.002 0.000 0.206 60 L C 2.024 178.893 176.870 -0.002 0.000 1.074 60 L CA 1.492 56.336 54.840 0.007 0.000 0.745 60 L CB -0.245 41.823 42.059 0.015 0.000 0.898 60 L HN 0.086 nan 8.230 nan 0.000 0.433 61 I N -1.048 119.519 120.570 -0.004 0.000 2.163 61 I HA -0.298 3.873 4.170 0.002 0.000 0.243 61 I C 2.374 178.475 176.117 -0.026 0.000 1.085 61 I CA 1.347 62.635 61.300 -0.020 0.000 1.347 61 I CB -0.429 37.554 38.000 -0.027 0.000 1.044 61 I HN 0.342 nan 8.210 nan 0.000 0.408 62 L N 1.256 122.468 121.223 -0.019 0.000 2.017 62 L HA -0.237 4.104 4.340 0.002 0.000 0.208 62 L C 2.507 179.363 176.870 -0.023 0.000 1.073 62 L CA 1.948 56.775 54.840 -0.023 0.000 0.745 62 L CB -0.770 41.281 42.059 -0.014 0.000 0.894 62 L HN 0.141 nan 8.230 nan 0.000 0.432 63 K N -1.384 119.008 120.400 -0.014 0.000 2.032 63 K HA -0.190 4.132 4.320 0.002 0.000 0.209 63 K C 1.838 178.428 176.600 -0.017 0.000 1.048 63 K CA 2.072 58.352 56.287 -0.013 0.000 0.927 63 K CB -0.314 32.182 32.500 -0.006 0.000 0.712 63 K HN 0.419 nan 8.250 nan 0.000 0.441 64 T N 0.829 115.373 114.554 -0.018 0.000 2.684 64 T HA -0.115 4.236 4.350 0.002 0.000 0.267 64 T C 1.909 176.591 174.700 -0.031 0.000 1.036 64 T CA 1.554 63.642 62.100 -0.020 0.000 1.148 64 T CB -0.169 68.688 68.868 -0.018 0.000 0.863 64 T HN 0.040 nan 8.240 nan 0.000 0.436 65 V N 1.222 121.111 119.914 -0.042 0.000 2.307 65 V HA -0.102 4.020 4.120 0.002 0.000 0.245 65 V C 2.402 178.464 176.094 -0.053 0.000 1.045 65 V CA 1.324 63.589 62.300 -0.058 0.000 1.024 65 V CB -0.637 31.141 31.823 -0.076 0.000 0.651 65 V HN 0.458 nan 8.190 nan 0.000 0.449 66 I N 0.408 120.952 120.570 -0.043 0.000 2.151 66 I HA -0.284 3.887 4.170 0.002 0.000 0.243 66 I C 2.297 178.396 176.117 -0.030 0.000 1.080 66 I CA 1.863 63.141 61.300 -0.036 0.000 1.339 66 I CB -0.500 37.484 38.000 -0.026 0.000 1.039 66 I HN 0.331 nan 8.210 nan 0.000 0.409 67 D N 0.374 120.760 120.400 -0.024 0.000 2.144 67 D HA -0.145 4.496 4.640 0.002 0.000 0.200 67 D C 1.963 178.250 176.300 -0.021 0.000 0.978 67 D CA 1.010 54.998 54.000 -0.018 0.000 0.833 67 D CB -0.251 40.541 40.800 -0.013 0.000 0.961 67 D HN 0.175 nan 8.370 nan 0.000 0.470 68 L N 0.464 121.671 121.223 -0.026 0.000 2.044 68 L HA -0.088 4.253 4.340 0.002 0.000 0.205 68 L C 2.174 179.023 176.870 -0.034 0.000 1.075 68 L CA 1.245 56.068 54.840 -0.027 0.000 0.747 68 L CB -0.454 41.586 42.059 -0.032 0.000 0.903 68 L HN -0.139 nan 8.230 nan 0.000 0.435 69 V N -0.287 119.600 119.914 -0.045 0.000 2.407 69 V HA -0.219 3.903 4.120 0.002 0.000 0.248 69 V C 0.874 176.945 176.094 -0.038 0.000 1.055 69 V CA 1.259 63.528 62.300 -0.052 0.000 1.049 69 V CB -0.888 30.893 31.823 -0.069 0.000 0.662 69 V HN 0.700 nan 8.190 nan 0.000 0.455 70 D N 0.727 121.109 120.400 -0.031 0.000 2.894 70 D HA -0.251 4.390 4.640 0.002 0.000 0.216 70 D C 0.795 177.082 176.300 -0.020 0.000 1.245 70 D CA 0.809 54.796 54.000 -0.022 0.000 0.728 70 D CB -0.715 40.075 40.800 -0.016 0.000 0.924 70 D HN 0.506 nan 8.370 nan 0.000 0.395 71 K N -0.701 119.685 120.400 -0.023 0.000 3.512 71 K HA -0.247 4.074 4.320 0.002 0.000 0.309 71 K C 1.522 178.110 176.600 -0.021 0.000 1.350 71 K CA 1.324 57.600 56.287 -0.018 0.000 0.960 71 K CB -1.655 30.840 32.500 -0.009 0.000 1.290 71 K HN 0.565 nan 8.250 nan 0.000 0.454 72 R N 0.692 121.173 120.500 -0.031 0.000 2.092 72 R HA -0.036 4.305 4.340 0.002 0.000 0.231 72 R C 1.339 177.614 176.300 -0.042 0.000 1.119 72 R CA 1.632 57.712 56.100 -0.034 0.000 0.970 72 R CB 0.080 30.356 30.300 -0.041 0.000 0.864 72 R HN 0.272 nan 8.270 nan 0.000 0.440 73 V N -3.346 116.533 119.914 -0.060 0.000 3.159 73 V HA 0.502 4.624 4.120 0.002 0.000 0.308 73 V C -2.892 173.154 176.094 -0.079 0.000 1.190 73 V CA -3.198 59.055 62.300 -0.078 0.000 1.037 73 V CB 2.194 33.938 31.823 -0.133 0.000 1.060 73 V HN -0.180 nan 8.190 nan 0.000 0.437 74 P HA 0.307 nan 4.420 nan 0.000 0.268 74 P C -0.672 176.557 177.300 -0.117 0.000 1.204 74 P CA 0.058 63.120 63.100 -0.063 0.000 0.768 74 P CB 0.807 32.500 31.700 -0.011 0.000 0.842 75 V N 5.466 125.331 119.914 -0.082 0.000 2.347 75 V HA 0.335 4.457 4.120 0.002 0.000 0.280 75 V C 0.370 176.423 176.094 -0.069 0.000 1.021 75 V CA -0.338 61.906 62.300 -0.094 0.000 0.847 75 V CB 0.795 32.573 31.823 -0.074 0.000 0.990 75 V HN 0.394 nan 8.190 nan 0.000 0.444 76 I N 4.424 124.941 120.570 -0.089 0.000 2.355 76 I HA 0.605 4.776 4.170 0.002 0.000 0.288 76 I C 0.497 176.585 176.117 -0.049 0.000 0.999 76 I CA -0.499 60.768 61.300 -0.055 0.000 1.163 76 I CB 1.706 39.666 38.000 -0.066 0.000 1.316 76 I HN 0.636 nan 8.210 nan 0.000 0.454 77 A N 5.092 127.900 122.820 -0.020 0.000 2.276 77 A HA 0.608 4.930 4.320 0.002 0.000 0.300 77 A C 0.570 178.162 177.584 0.015 0.000 1.235 77 A CA -0.438 51.593 52.037 -0.009 0.000 0.867 77 A CB 0.381 19.381 19.000 -0.001 0.000 1.137 77 A HN 0.860 nan 8.150 nan 0.000 0.527 78 G N 1.714 110.525 108.800 0.018 0.000 2.367 78 G HA2 0.390 4.352 3.960 0.002 0.000 0.280 78 G HA3 0.390 4.352 3.960 0.002 0.000 0.280 78 G C 0.761 175.707 174.900 0.076 0.000 1.175 78 G CA 0.560 45.696 45.100 0.060 0.000 1.001 78 G HN 1.103 nan 8.290 nan 0.000 0.437 79 T N -0.293 114.319 114.554 0.097 0.000 2.986 79 T HA 0.283 4.635 4.350 0.002 0.000 0.264 79 T C 1.188 175.962 174.700 0.124 0.000 0.964 79 T CA 0.383 62.537 62.100 0.091 0.000 0.895 79 T CB 0.526 69.431 68.868 0.061 0.000 1.163 79 T HN 0.642 nan 8.240 nan 0.000 0.517 80 G N 2.082 110.988 108.800 0.177 0.000 2.403 80 G HA2 0.481 4.442 3.960 0.002 0.000 0.259 80 G HA3 0.481 4.442 3.960 0.002 0.000 0.259 80 G C 0.077 175.126 174.900 0.248 0.000 1.244 80 G CA 0.283 45.519 45.100 0.227 0.000 0.849 80 G HN 0.607 nan 8.290 nan 0.000 0.532 81 T N -1.068 113.614 114.554 0.213 0.000 2.676 81 T HA 0.345 4.696 4.350 0.002 0.000 0.269 81 T C 0.938 175.620 174.700 -0.030 0.000 0.952 81 T CA -0.440 61.770 62.100 0.183 0.000 1.040 81 T CB 1.439 70.389 68.868 0.137 0.000 1.352 81 T HN 0.391 nan 8.240 nan 0.000 0.554 82 N N 0.029 118.516 118.700 -0.356 0.000 2.370 82 N HA 0.118 4.859 4.740 0.002 0.000 0.198 82 N C -0.539 174.819 175.510 -0.253 0.000 1.156 82 N CA -0.181 52.550 53.050 -0.531 0.000 0.839 82 N CB -0.111 37.813 38.487 -0.937 0.000 0.989 82 N HN 0.668 nan 8.380 nan 0.000 0.468 83 D N -0.218 120.133 120.400 -0.081 0.000 2.471 83 D HA 0.230 4.871 4.640 0.002 0.000 0.245 83 D C 0.191 176.527 176.300 0.060 0.000 1.116 83 D CA -0.310 53.677 54.000 -0.021 0.000 0.853 83 D CB 1.681 42.473 40.800 -0.014 0.000 1.123 83 D HN -0.076 nan 8.370 nan 0.000 0.540 84 T N 2.596 117.202 114.554 0.087 0.000 2.708 84 T HA -0.174 4.177 4.350 0.002 0.000 0.266 84 T C 1.469 176.165 174.700 -0.007 0.000 1.037 84 T CA 1.231 63.374 62.100 0.071 0.000 1.146 84 T CB 0.099 69.019 68.868 0.086 0.000 0.865 84 T HN 0.405 nan 8.240 nan 0.000 0.435 85 E N 1.492 121.693 120.200 0.001 0.000 2.051 85 E HA -0.090 4.261 4.350 0.002 0.000 0.192 85 E C 2.116 178.715 176.600 -0.001 0.000 0.991 85 E CA 1.453 57.849 56.400 -0.006 0.000 0.799 85 E CB -0.137 29.561 29.700 -0.003 0.000 0.748 85 E HN 0.387 nan 8.360 nan 0.000 0.449 86 K N -0.343 120.063 120.400 0.010 0.000 2.148 86 K HA -0.016 4.305 4.320 0.002 0.000 0.204 86 K C 2.295 178.909 176.600 0.023 0.000 1.050 86 K CA 1.165 57.463 56.287 0.018 0.000 0.942 86 K CB -0.042 32.474 32.500 0.027 0.000 0.724 86 K HN 0.012 nan 8.250 nan 0.000 0.446 87 S N 1.382 117.097 115.700 0.024 0.000 2.382 87 S HA -0.097 4.374 4.470 0.002 0.000 0.228 87 S C 1.937 176.533 174.600 -0.008 0.000 1.027 87 S CA 0.997 59.211 58.200 0.022 0.000 0.991 87 S CB -0.198 63.011 63.200 0.014 0.000 0.823 87 S HN 0.204 nan 8.310 nan 0.000 0.469 88 I N 1.640 122.193 120.570 -0.029 0.000 2.127 88 I HA -0.230 3.941 4.170 0.002 0.000 0.241 88 I C 2.664 178.773 176.117 -0.014 0.000 1.075 88 I CA 1.060 62.342 61.300 -0.030 0.000 1.334 88 I CB -0.369 37.611 38.000 -0.033 0.000 1.040 88 I HN 0.232 nan 8.210 nan 0.000 0.405 89 Q N 0.682 120.479 119.800 -0.004 0.000 2.061 89 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 89 Q C 2.425 178.428 176.000 0.005 0.000 0.984 89 Q CA 2.021 57.824 55.803 0.001 0.000 0.846 89 Q CB -0.815 27.927 28.738 0.006 0.000 0.902 89 Q HN 0.583 nan 8.270 nan 0.000 0.421 90 A N 0.510 123.339 122.820 0.014 0.000 1.933 90 A HA -0.134 4.188 4.320 0.002 0.000 0.218 90 A C 2.457 180.050 177.584 0.015 0.000 1.175 90 A CA 1.756 53.806 52.037 0.020 0.000 0.628 90 A CB -0.463 18.558 19.000 0.036 0.000 0.814 90 A HN 0.336 nan 8.150 nan 0.000 0.444 91 S N -0.144 115.562 115.700 0.009 0.000 2.368 91 S HA -0.074 4.398 4.470 0.002 0.000 0.224 91 S C 1.801 176.394 174.600 -0.011 0.000 1.029 91 S CA 1.353 59.553 58.200 0.001 0.000 0.988 91 S CB -0.458 62.738 63.200 -0.006 0.000 0.838 91 S HN 0.546 nan 8.310 nan 0.000 0.462 92 I N 1.394 121.955 120.570 -0.015 0.000 2.226 92 I HA -0.224 3.947 4.170 0.002 0.000 0.245 92 I C 2.765 178.876 176.117 -0.011 0.000 1.100 92 I CA 1.255 62.543 61.300 -0.019 0.000 1.374 92 I CB -0.294 37.696 38.000 -0.018 0.000 1.057 92 I HN 0.270 nan 8.210 nan 0.000 0.413 93 Q N 1.245 121.043 119.800 -0.004 0.000 2.119 93 Q HA -0.118 4.224 4.340 0.002 0.000 0.201 93 Q C 2.154 178.154 176.000 -0.001 0.000 0.972 93 Q CA 2.067 57.869 55.803 -0.001 0.000 0.847 93 Q CB -0.314 28.427 28.738 0.005 0.000 0.903 93 Q HN 0.469 nan 8.270 nan 0.000 0.433 94 A N 0.789 123.610 122.820 0.000 0.000 1.908 94 A HA -0.240 4.082 4.320 0.002 0.000 0.218 94 A C 2.092 179.673 177.584 -0.005 0.000 1.181 94 A CA 1.874 53.911 52.037 -0.001 0.000 0.627 94 A CB -0.673 18.329 19.000 0.004 0.000 0.818 94 A HN 0.433 nan 8.150 nan 0.000 0.445 95 K N -0.350 120.044 120.400 -0.010 0.000 2.026 95 K HA -0.112 4.209 4.320 0.002 0.000 0.208 95 K C 2.150 178.744 176.600 -0.009 0.000 1.048 95 K CA 1.284 57.563 56.287 -0.013 0.000 0.929 95 K CB -0.357 32.128 32.500 -0.026 0.000 0.713 95 K HN 0.365 nan 8.250 nan 0.000 0.439 96 A N 1.151 123.966 122.820 -0.009 0.000 1.978 96 A HA -0.122 4.200 4.320 0.002 0.000 0.220 96 A C 2.022 179.604 177.584 -0.004 0.000 1.170 96 A CA 1.271 53.305 52.037 -0.006 0.000 0.636 96 A CB -0.503 18.494 19.000 -0.004 0.000 0.810 96 A HN 0.349 nan 8.150 nan 0.000 0.448 97 L N -1.774 119.446 121.223 -0.004 0.000 2.395 97 L HA 0.136 4.477 4.340 0.002 0.000 0.218 97 L C 1.641 178.507 176.870 -0.006 0.000 1.130 97 L CA 0.690 55.527 54.840 -0.005 0.000 0.826 97 L CB -0.127 41.929 42.059 -0.005 0.000 0.941 97 L HN 0.611 nan 8.230 nan 0.000 0.451 98 G N -0.547 108.249 108.800 -0.006 0.000 2.148 98 G HA2 -0.138 3.824 3.960 0.002 0.000 0.157 98 G HA3 -0.138 3.824 3.960 0.002 0.000 0.157 98 G C 0.289 175.184 174.900 -0.008 0.000 1.012 98 G CA -0.262 44.834 45.100 -0.006 0.000 0.677 98 G HN 0.411 nan 8.290 nan 0.000 0.506 99 A N 0.094 122.909 122.820 -0.008 0.000 2.483 99 A HA 0.516 4.838 4.320 0.002 0.000 0.238 99 A C 1.194 178.777 177.584 -0.001 0.000 1.070 99 A CA 0.881 52.912 52.037 -0.010 0.000 0.770 99 A CB 0.318 19.313 19.000 -0.008 0.000 1.008 99 A HN 0.234 nan 8.150 nan 0.000 0.497 100 D N 0.332 120.732 120.400 -0.000 0.000 2.271 100 D HA 0.305 4.946 4.640 0.002 0.000 0.206 100 D C 0.659 176.978 176.300 0.033 0.000 0.967 100 D CA 1.662 55.672 54.000 0.017 0.000 0.867 100 D CB 0.304 41.113 40.800 0.015 0.000 0.960 100 D HN 0.725 nan 8.370 nan 0.000 0.509 101 A N 0.394 123.229 122.820 0.025 0.000 2.599 101 A HA 0.610 4.932 4.320 0.002 0.000 0.290 101 A C -1.271 176.329 177.584 0.026 0.000 1.101 101 A CA -0.826 51.235 52.037 0.039 0.000 0.674 101 A CB 1.036 20.072 19.000 0.060 0.000 1.277 101 A HN 0.093 nan 8.150 nan 0.000 0.419 102 I N -1.899 118.693 120.570 0.036 0.000 2.846 102 I HA 0.852 5.024 4.170 0.002 0.000 0.307 102 I C -0.517 175.633 176.117 0.055 0.000 1.053 102 I CA -0.986 60.337 61.300 0.038 0.000 1.050 102 I CB 2.133 40.156 38.000 0.038 0.000 1.239 102 I HN 0.780 nan 8.210 nan 0.000 0.439 103 M N 5.489 125.129 119.600 0.068 0.000 2.311 103 M HA 0.592 5.074 4.480 0.002 0.000 0.325 103 M C -2.010 174.400 176.300 0.183 0.000 1.061 103 M CA -0.627 54.732 55.300 0.099 0.000 0.957 103 M CB 1.833 34.460 32.600 0.044 0.000 1.646 103 M HN 0.639 nan 8.290 nan 0.000 0.434 104 L N 6.486 127.862 121.223 0.254 0.000 2.372 104 L HA 0.518 4.859 4.340 0.002 0.000 0.273 104 L C -0.414 176.779 176.870 0.538 0.000 0.989 104 L CA -0.605 54.475 54.840 0.400 0.000 0.841 104 L CB 1.677 44.029 42.059 0.489 0.000 1.225 104 L HN 0.757 nan 8.230 nan 0.000 0.414 105 I N 2.228 123.093 120.570 0.492 0.000 2.882 105 I HA 0.091 4.262 4.170 0.002 0.000 0.286 105 I C 1.044 177.410 176.117 0.415 0.000 1.139 105 I CA 0.100 61.620 61.300 0.367 0.000 1.379 105 I CB 1.420 39.539 38.000 0.199 0.000 1.410 105 I HN 0.746 nan 8.210 nan 0.000 0.594 106 T N 4.176 118.918 114.554 0.314 0.000 2.855 106 T HA 0.262 4.614 4.350 0.002 0.000 0.314 106 T C -2.332 172.356 174.700 -0.019 0.000 1.077 106 T CA -1.094 61.092 62.100 0.145 0.000 1.095 106 T CB 0.402 69.341 68.868 0.119 0.000 0.987 106 T HN 0.351 nan 8.240 nan 0.000 0.546 107 P HA 0.264 nan 4.420 nan 0.000 0.271 107 P C -1.078 176.138 177.300 -0.138 0.000 1.238 107 P CA -0.035 62.831 63.100 -0.390 0.000 0.794 107 P CB 0.009 31.417 31.700 -0.486 0.000 0.959 108 Y N -2.433 117.824 120.300 -0.072 0.000 2.624 108 Y HA 0.452 5.003 4.550 0.003 0.000 0.334 108 Y C 0.484 176.432 175.900 0.080 0.000 1.155 108 Y CA -1.169 56.927 58.100 -0.007 0.000 1.046 108 Y CB -0.047 38.413 38.460 -0.001 0.000 1.316 108 Y HN 0.479 nan 8.280 nan 0.000 0.457 109 Y N 2.101 122.480 120.300 0.132 0.000 2.739 109 Y HA -0.480 4.072 4.550 0.002 0.000 0.479 109 Y C 1.504 177.389 175.900 -0.025 0.000 1.139 109 Y CA 3.003 61.138 58.100 0.059 0.000 2.846 109 Y CB -1.777 36.741 38.460 0.097 0.000 1.043 109 Y HN 0.905 nan 8.280 nan 0.000 0.581 110 N N 2.376 120.873 118.700 -0.339 0.000 2.270 110 N HA -0.014 4.727 4.740 0.002 0.000 0.181 110 N C 0.725 176.108 175.510 -0.211 0.000 1.016 110 N CA 1.575 54.400 53.050 -0.374 0.000 0.870 110 N CB -0.336 37.934 38.487 -0.362 0.000 0.979 110 N HN 0.797 nan 8.380 nan 0.000 0.431 111 K N -1.888 118.412 120.400 -0.167 0.000 1.550 111 K HA -0.232 4.090 4.320 0.002 0.000 0.655 111 K C -0.194 176.305 176.600 -0.167 0.000 1.846 111 K CA 1.424 57.632 56.287 -0.132 0.000 1.076 111 K CB -1.426 31.034 32.500 -0.067 0.000 1.876 111 K HN 0.447 nan 8.250 nan 0.000 0.594 112 T N -0.867 113.608 114.554 -0.132 0.000 2.658 112 T HA 0.365 4.716 4.350 0.002 0.000 0.305 112 T C -1.778 172.878 174.700 -0.072 0.000 1.551 112 T CA -0.194 61.835 62.100 -0.118 0.000 0.985 112 T CB 1.016 69.788 68.868 -0.160 0.000 1.731 112 T HN 0.753 nan 8.240 nan 0.000 0.486 113 N N 1.025 119.693 118.700 -0.053 0.000 2.538 113 N HA 0.360 5.101 4.740 0.002 0.000 0.292 113 N C 0.895 176.401 175.510 -0.007 0.000 1.262 113 N CA -0.441 52.595 53.050 -0.023 0.000 0.976 113 N CB 0.188 38.666 38.487 -0.016 0.000 1.161 113 N HN 0.456 nan 8.380 nan 0.000 0.598 114 Q N -0.116 119.694 119.800 0.017 0.000 2.119 114 Q HA 0.012 4.353 4.340 0.002 0.000 0.201 114 Q C 1.674 177.701 176.000 0.045 0.000 0.972 114 Q CA 1.290 57.119 55.803 0.044 0.000 0.847 114 Q CB -0.286 28.483 28.738 0.052 0.000 0.903 114 Q HN 0.602 nan 8.270 nan 0.000 0.433 115 R N -0.227 120.289 120.500 0.027 0.000 2.096 115 R HA -0.088 4.254 4.340 0.002 0.000 0.235 115 R C 2.346 178.659 176.300 0.022 0.000 1.127 115 R CA 1.227 57.344 56.100 0.028 0.000 0.968 115 R CB -0.534 29.776 30.300 0.017 0.000 0.861 115 R HN 0.314 nan 8.270 nan 0.000 0.440 116 G N 1.182 109.979 108.800 -0.004 0.000 2.422 116 G HA2 -0.207 3.755 3.960 0.002 0.000 0.218 116 G HA3 -0.207 3.755 3.960 0.002 0.000 0.218 116 G C 1.470 176.346 174.900 -0.040 0.000 1.146 116 G CA 0.304 45.386 45.100 -0.030 0.000 0.769 116 G HN 0.110 nan 8.290 nan 0.000 0.547 117 L N 0.231 121.433 121.223 -0.035 0.000 2.012 117 L HA -0.125 4.217 4.340 0.002 0.000 0.210 117 L C 3.021 179.956 176.870 0.108 0.000 1.073 117 L CA 0.728 55.544 54.840 -0.040 0.000 0.748 117 L CB -0.547 41.583 42.059 0.119 0.000 0.891 117 L HN 0.107 nan 8.230 nan 0.000 0.431 118 V N -0.161 119.839 119.914 0.143 0.000 2.295 118 V HA -0.306 3.815 4.120 0.002 0.000 0.246 118 V C 2.514 178.690 176.094 0.137 0.000 1.049 118 V CA 1.768 64.172 62.300 0.174 0.000 1.024 118 V CB -0.523 31.374 31.823 0.122 0.000 0.648 118 V HN 0.411 nan 8.190 nan 0.000 0.447 119 K N -0.769 119.680 120.400 0.083 0.000 2.057 119 K HA -0.238 4.084 4.320 0.002 0.000 0.207 119 K C 2.201 178.832 176.600 0.052 0.000 1.049 119 K CA 1.994 58.318 56.287 0.062 0.000 0.931 119 K CB -0.350 32.172 32.500 0.037 0.000 0.714 119 K HN 0.630 nan 8.250 nan 0.000 0.440 120 H N -0.035 118.977 119.070 -0.097 0.000 2.267 120 H HA -0.142 4.416 4.556 0.002 0.000 0.297 120 H C 1.779 177.040 175.328 -0.112 0.000 1.080 120 H CA 2.121 58.059 56.048 -0.183 0.000 1.278 120 H CB -0.158 29.375 29.762 -0.382 0.000 1.365 120 H HN 0.054 nan 8.280 nan 0.000 0.489 121 F N 1.031 120.999 119.950 0.030 0.000 2.146 121 F HA -0.033 4.496 4.527 0.003 0.000 0.298 121 F C 2.537 178.267 175.800 -0.118 0.000 1.096 121 F CA 1.378 59.347 58.000 -0.052 0.000 1.275 121 F CB -0.462 38.575 39.000 0.063 0.000 1.008 121 F HN 0.334 nan 8.300 nan 0.000 0.480 122 E N -0.046 120.227 120.200 0.122 0.000 2.106 122 E HA -0.148 4.204 4.350 0.002 0.000 0.192 122 E C 2.418 179.033 176.600 0.026 0.000 0.984 122 E CA 0.901 57.322 56.400 0.035 0.000 0.806 122 E CB -0.309 29.487 29.700 0.160 0.000 0.750 122 E HN 0.337 nan 8.360 nan 0.000 0.458 123 A N 1.219 124.044 122.820 0.008 0.000 1.902 123 A HA -0.183 4.139 4.320 0.002 0.000 0.217 123 A C 2.157 179.715 177.584 -0.043 0.000 1.181 123 A CA 1.179 53.210 52.037 -0.011 0.000 0.623 123 A CB -0.539 18.439 19.000 -0.037 0.000 0.818 123 A HN 0.129 nan 8.150 nan 0.000 0.443 124 I N -0.384 120.127 120.570 -0.098 0.000 2.286 124 I HA -0.203 3.968 4.170 0.002 0.000 0.245 124 I C 2.962 179.040 176.117 -0.065 0.000 1.104 124 I CA 0.918 62.162 61.300 -0.093 0.000 1.397 124 I CB -0.373 37.549 38.000 -0.130 0.000 1.072 124 I HN 0.328 nan 8.210 nan 0.000 0.417 125 A N 0.720 123.490 122.820 -0.084 0.000 1.883 125 A HA -0.265 4.056 4.320 0.002 0.000 0.217 125 A C 1.970 179.549 177.584 -0.008 0.000 1.186 125 A CA 2.245 54.211 52.037 -0.118 0.000 0.624 125 A CB -0.687 18.044 19.000 -0.448 0.000 0.822 125 A HN 0.345 nan 8.150 nan 0.000 0.444 126 D N -0.054 120.398 120.400 0.088 0.000 2.123 126 D HA -0.080 4.562 4.640 0.002 0.000 0.196 126 D C 2.212 178.529 176.300 0.028 0.000 0.992 126 D CA 1.642 55.741 54.000 0.165 0.000 0.833 126 D CB -0.413 40.485 40.800 0.163 0.000 0.954 126 D HN 0.445 nan 8.370 nan 0.000 0.455 127 A N 0.254 123.065 122.820 -0.014 0.000 1.897 127 A HA -0.073 4.249 4.320 0.002 0.000 0.215 127 A C 2.363 179.898 177.584 -0.081 0.000 1.181 127 A CA 1.124 53.139 52.037 -0.036 0.000 0.620 127 A CB -0.591 18.390 19.000 -0.032 0.000 0.821 127 A HN 0.193 nan 8.150 nan 0.000 0.443 128 V N -0.702 119.141 119.914 -0.118 0.000 2.599 128 V HA 0.003 4.125 4.120 0.002 0.000 0.245 128 V C 0.522 176.453 176.094 -0.271 0.000 1.046 128 V CA 1.396 63.610 62.300 -0.144 0.000 1.065 128 V CB -0.706 31.056 31.823 -0.102 0.000 0.703 128 V HN 0.669 nan 8.190 nan 0.000 0.464 129 K N -0.033 120.044 120.400 -0.538 0.000 3.257 129 K HA -0.214 4.108 4.320 0.002 0.000 0.270 129 K C -0.767 175.404 176.600 -0.715 0.000 0.984 129 K CA 0.579 56.147 56.287 -1.198 0.000 0.739 129 K CB -1.201 30.920 32.500 -0.631 0.000 1.351 129 K HN 0.339 nan 8.250 nan 0.000 0.463 130 L N -0.839 120.122 121.223 -0.437 0.000 2.466 130 L HA 0.497 4.838 4.340 0.002 0.000 0.258 130 L C -2.618 174.313 176.870 0.101 0.000 0.973 130 L CA -2.072 52.735 54.840 -0.054 0.000 0.826 130 L CB 1.987 44.016 42.059 -0.049 0.000 1.372 130 L HN -0.212 nan 8.230 nan 0.000 0.409 131 P HA 0.104 nan 4.420 nan 0.000 0.262 131 P C -1.269 176.100 177.300 0.115 0.000 1.182 131 P CA 0.137 63.343 63.100 0.176 0.000 0.761 131 P CB 0.444 32.227 31.700 0.138 0.000 0.795 132 V N 5.044 125.027 119.914 0.116 0.000 2.495 132 V HA 0.249 4.370 4.120 0.002 0.000 0.298 132 V C 0.051 176.171 176.094 0.044 0.000 1.031 132 V CA -0.641 61.702 62.300 0.071 0.000 0.871 132 V CB 2.244 34.100 31.823 0.055 0.000 0.988 132 V HN 0.179 nan 8.190 nan 0.000 0.432 133 V N 6.439 126.378 119.914 0.040 0.000 2.350 133 V HA 0.402 4.524 4.120 0.002 0.000 0.276 133 V C 0.173 176.283 176.094 0.028 0.000 1.028 133 V CA -0.466 61.849 62.300 0.026 0.000 0.860 133 V CB 1.236 33.096 31.823 0.062 0.000 0.990 133 V HN 0.628 nan 8.190 nan 0.000 0.453 134 L N 4.607 125.813 121.223 -0.027 0.000 2.452 134 L HA 0.357 4.698 4.340 0.002 0.000 0.267 134 L C -0.569 176.394 176.870 0.155 0.000 1.188 134 L CA -0.208 54.582 54.840 -0.084 0.000 0.821 134 L CB 0.288 42.213 42.059 -0.223 0.000 1.102 134 L HN 0.606 nan 8.230 nan 0.000 0.470 135 Y N 2.610 122.950 120.300 0.066 0.000 2.331 135 Y HA 0.384 4.936 4.550 0.003 0.000 0.326 135 Y C -1.052 174.937 175.900 0.148 0.000 1.020 135 Y CA -1.814 56.354 58.100 0.113 0.000 1.136 135 Y CB 1.308 39.841 38.460 0.122 0.000 1.157 135 Y HN 0.541 nan 8.280 nan 0.000 0.444 136 N N 4.579 123.423 118.700 0.242 0.000 2.443 136 N HA 0.482 5.224 4.740 0.002 0.000 0.269 136 N C -1.998 173.492 175.510 -0.033 0.000 0.985 136 N CA -0.279 52.805 53.050 0.057 0.000 0.921 136 N CB 1.666 40.217 38.487 0.107 0.000 1.195 136 N HN 0.436 nan 8.380 nan 0.000 0.492 137 V N 6.870 126.675 119.914 -0.181 0.000 2.564 137 V HA 0.442 4.563 4.120 0.002 0.000 0.259 137 V C -2.046 173.976 176.094 -0.120 0.000 0.936 137 V CA -1.701 60.510 62.300 -0.149 0.000 0.867 137 V CB 1.577 33.264 31.823 -0.226 0.000 1.076 137 V HN 0.568 nan 8.190 nan 0.000 0.476 138 P HA -0.124 nan 4.420 nan 0.000 0.219 138 P C 1.781 179.050 177.300 -0.052 0.000 1.146 138 P CA 1.941 64.999 63.100 -0.069 0.000 0.808 138 P CB 0.167 31.818 31.700 -0.082 0.000 0.779 139 S N -1.057 114.612 115.700 -0.051 0.000 2.474 139 S HA -0.069 4.403 4.470 0.002 0.000 0.235 139 S C 1.776 176.352 174.600 -0.041 0.000 0.997 139 S CA 0.727 58.905 58.200 -0.036 0.000 0.949 139 S CB -0.645 62.540 63.200 -0.025 0.000 0.766 139 S HN 0.183 nan 8.310 nan 0.000 0.517 140 R N 0.271 120.732 120.500 -0.065 0.000 2.316 140 R HA 0.150 4.491 4.340 0.002 0.000 0.201 140 R C 1.981 178.241 176.300 -0.066 0.000 0.888 140 R CA 1.078 57.127 56.100 -0.084 0.000 1.041 140 R CB 0.090 30.311 30.300 -0.133 0.000 1.115 140 R HN 0.677 nan 8.270 nan 0.000 0.559 141 T N -2.724 111.807 114.554 -0.039 0.000 2.971 141 T HA 0.089 4.441 4.350 0.002 0.000 0.252 141 T C 0.542 175.265 174.700 0.039 0.000 1.022 141 T CA -0.245 61.876 62.100 0.036 0.000 0.980 141 T CB 0.171 69.060 68.868 0.034 0.000 1.044 141 T HN -0.005 nan 8.240 nan 0.000 0.501 142 N N 1.873 120.577 118.700 0.007 0.000 2.693 142 N HA -0.141 4.600 4.740 0.002 0.000 0.249 142 N C -0.067 175.445 175.510 0.004 0.000 1.119 142 N CA 1.605 54.658 53.050 0.006 0.000 0.717 142 N CB -1.634 36.865 38.487 0.020 0.000 1.071 142 N HN 0.875 nan 8.380 nan 0.000 0.555 143 M N -4.324 115.274 119.600 -0.002 0.000 2.716 143 M HA 0.664 5.145 4.480 0.002 0.000 0.278 143 M C -0.430 175.866 176.300 -0.006 0.000 1.281 143 M CA -0.686 54.613 55.300 -0.001 0.000 0.814 143 M CB 2.631 35.231 32.600 0.000 0.000 1.719 143 M HN -0.126 nan 8.290 nan 0.000 0.457 144 T N 0.170 114.730 114.554 0.010 0.000 2.865 144 T HA 0.734 5.086 4.350 0.002 0.000 0.294 144 T C -1.592 173.163 174.700 0.092 0.000 1.119 144 T CA -0.804 61.304 62.100 0.014 0.000 1.007 144 T CB 1.540 70.387 68.868 -0.036 0.000 1.225 144 T HN 0.645 nan 8.240 nan 0.000 0.515 145 I N 3.551 124.211 120.570 0.150 0.000 2.306 145 I HA 0.322 4.493 4.170 0.002 0.000 0.288 145 I C 0.497 176.781 176.117 0.279 0.000 1.036 145 I CA -0.844 60.590 61.300 0.223 0.000 1.221 145 I CB 1.034 39.188 38.000 0.258 0.000 1.385 145 I HN 0.494 nan 8.210 nan 0.000 0.472 146 E N 7.210 127.533 120.200 0.205 0.000 2.418 146 E HA 0.036 4.388 4.350 0.002 0.000 0.261 146 E C -1.564 175.116 176.600 0.133 0.000 1.070 146 E CA -1.483 55.039 56.400 0.202 0.000 0.931 146 E CB 0.476 30.246 29.700 0.116 0.000 0.954 146 E HN 0.310 nan 8.360 nan 0.000 0.439 147 P HA -0.239 nan 4.420 nan 0.000 0.216 147 P C 1.253 178.509 177.300 -0.073 0.000 1.154 147 P CA 1.647 64.674 63.100 -0.122 0.000 0.865 147 P CB 0.174 31.768 31.700 -0.176 0.000 0.789 148 E N -0.905 119.278 120.200 -0.029 0.000 2.153 148 E HA -0.147 4.205 4.350 0.002 0.000 0.194 148 E C 1.430 178.023 176.600 -0.013 0.000 0.988 148 E CA 1.698 58.083 56.400 -0.025 0.000 0.811 148 E CB -1.774 27.922 29.700 -0.006 0.000 0.746 148 E HN 0.207 nan 8.360 nan 0.000 0.466 149 T N 1.496 116.063 114.554 0.021 0.000 2.812 149 T HA -0.027 4.325 4.350 0.002 0.000 0.264 149 T C 2.193 176.905 174.700 0.021 0.000 1.042 149 T CA 1.268 63.398 62.100 0.050 0.000 1.140 149 T CB -0.231 68.699 68.868 0.103 0.000 0.870 149 T HN 0.029 nan 8.240 nan 0.000 0.445 150 V N 1.654 121.562 119.914 -0.010 0.000 2.332 150 V HA -0.210 3.911 4.120 0.002 0.000 0.248 150 V C 2.535 178.487 176.094 -0.236 0.000 1.055 150 V CA 1.887 64.127 62.300 -0.100 0.000 1.038 150 V CB -0.617 31.144 31.823 -0.103 0.000 0.651 150 V HN 0.550 nan 8.190 nan 0.000 0.450 151 E N 0.143 120.231 120.200 -0.186 0.000 2.038 151 E HA -0.237 4.114 4.350 0.002 0.000 0.195 151 E C 2.220 178.735 176.600 -0.141 0.000 1.000 151 E CA 1.879 58.162 56.400 -0.195 0.000 0.803 151 E CB -0.194 29.431 29.700 -0.126 0.000 0.750 151 E HN 0.597 nan 8.360 nan 0.000 0.448 152 I N 0.837 121.367 120.570 -0.068 0.000 2.163 152 I HA -0.322 3.849 4.170 0.002 0.000 0.243 152 I C 2.445 178.565 176.117 0.005 0.000 1.085 152 I CA 1.071 62.361 61.300 -0.016 0.000 1.347 152 I CB -0.203 37.810 38.000 0.022 0.000 1.044 152 I HN 0.223 nan 8.210 nan 0.000 0.408 153 L N 0.223 121.446 121.223 0.000 0.000 2.093 153 L HA -0.171 4.171 4.340 0.002 0.000 0.208 153 L C 2.748 179.634 176.870 0.027 0.000 1.085 153 L CA 1.476 56.344 54.840 0.046 0.000 0.755 153 L CB -0.662 41.419 42.059 0.037 0.000 0.904 153 L HN 0.370 nan 8.230 nan 0.000 0.435 154 S N -0.924 114.674 115.700 -0.170 0.000 2.442 154 S HA -0.183 4.288 4.470 0.002 0.000 0.236 154 S C 1.823 176.409 174.600 -0.024 0.000 1.007 154 S CA 0.680 58.733 58.200 -0.244 0.000 0.965 154 S CB -0.227 62.471 63.200 -0.838 0.000 0.773 154 S HN 0.421 nan 8.310 nan 0.000 0.504 155 Q N 0.689 120.480 119.800 -0.015 0.000 2.378 155 Q HA 0.083 4.424 4.340 0.002 0.000 0.205 155 Q C 0.518 176.545 176.000 0.044 0.000 0.954 155 Q CA 0.484 56.291 55.803 0.006 0.000 0.901 155 Q CB -0.646 28.086 28.738 -0.011 0.000 0.981 155 Q HN 0.751 nan 8.270 nan 0.000 0.483 156 H N 3.147 122.231 119.070 0.024 0.000 2.886 156 H HA -0.001 4.556 4.556 0.002 0.000 0.329 156 H C -1.421 173.914 175.328 0.011 0.000 1.044 156 H CA -1.306 54.768 56.048 0.043 0.000 1.456 156 H CB 1.324 31.145 29.762 0.099 0.000 1.464 156 H HN -0.084 nan 8.280 nan 0.000 0.573 157 P HA -0.171 nan 4.420 nan 0.000 0.219 157 P C 0.416 177.613 177.300 -0.173 0.000 1.146 157 P CA 1.427 64.379 63.100 -0.248 0.000 0.808 157 P CB 0.040 31.416 31.700 -0.539 0.000 0.779 158 Y N -1.049 119.485 120.300 0.391 0.000 2.449 158 Y HA 0.275 4.826 4.550 0.002 0.000 0.254 158 Y C 1.501 177.508 175.900 0.178 0.000 1.140 158 Y CA -0.361 57.891 58.100 0.253 0.000 1.272 158 Y CB -0.157 38.443 38.460 0.232 0.000 1.114 158 Y HN -0.165 nan 8.280 nan 0.000 0.525 159 I N 1.679 122.443 120.570 0.324 0.000 2.297 159 I HA 0.111 4.283 4.170 0.002 0.000 0.291 159 I C 0.764 177.051 176.117 0.283 0.000 1.033 159 I CA -0.307 61.128 61.300 0.224 0.000 1.253 159 I CB 1.036 39.142 38.000 0.176 0.000 1.396 159 I HN -0.044 nan 8.210 nan 0.000 0.476 160 V N 2.785 122.782 119.914 0.138 0.000 3.502 160 V HA 0.701 4.822 4.120 0.002 0.000 0.288 160 V C 0.428 176.234 176.094 -0.481 0.000 1.461 160 V CA 0.247 62.561 62.300 0.023 0.000 1.029 160 V CB 0.283 32.140 31.823 0.057 0.000 0.843 160 V HN 0.675 nan 8.190 nan 0.000 0.438 161 A N 0.411 122.810 122.820 -0.700 0.000 2.586 161 A HA 0.853 5.174 4.320 0.002 0.000 0.290 161 A C -2.106 175.102 177.584 -0.626 0.000 1.086 161 A CA -0.460 50.975 52.037 -1.004 0.000 0.665 161 A CB 1.940 20.724 19.000 -0.360 0.000 1.279 161 A HN 0.910 nan 8.150 nan 0.000 0.423 162 L N 0.308 121.278 121.223 -0.423 0.000 2.439 162 L HA 0.607 4.948 4.340 0.002 0.000 0.270 162 L C -0.380 176.544 176.870 0.090 0.000 0.972 162 L CA -0.260 54.580 54.840 -0.000 0.000 0.836 162 L CB 1.718 43.909 42.059 0.220 0.000 1.255 162 L HN 0.700 nan 8.230 nan 0.000 0.404 163 K N 3.394 123.892 120.400 0.163 0.000 2.273 163 K HA 0.225 4.546 4.320 0.002 0.000 0.287 163 K C -0.949 175.788 176.600 0.228 0.000 1.089 163 K CA -0.270 56.119 56.287 0.169 0.000 0.909 163 K CB 0.380 32.892 32.500 0.019 0.000 1.123 163 K HN 0.666 nan 8.250 nan 0.000 0.473 164 D N 4.014 124.514 120.400 0.167 0.000 2.454 164 D HA 0.218 4.859 4.640 0.002 0.000 0.225 164 D C -0.362 175.984 176.300 0.077 0.000 1.081 164 D CA -0.484 53.624 54.000 0.181 0.000 0.864 164 D CB 1.290 42.267 40.800 0.295 0.000 1.040 164 D HN 0.496 nan 8.370 nan 0.000 0.517 165 A N 3.076 125.950 122.820 0.089 0.000 2.610 165 A HA 0.158 4.479 4.320 0.002 0.000 0.286 165 A C 1.601 179.162 177.584 -0.038 0.000 1.306 165 A CA 0.140 52.200 52.037 0.038 0.000 0.942 165 A CB -0.479 18.596 19.000 0.126 0.000 1.112 165 A HN 0.572 nan 8.150 nan 0.000 0.527 166 T N -2.434 112.059 114.554 -0.103 0.000 2.951 166 T HA -0.101 4.251 4.350 0.002 0.000 0.268 166 T C 0.904 175.519 174.700 -0.142 0.000 1.073 166 T CA 0.840 62.823 62.100 -0.195 0.000 1.134 166 T CB -0.449 68.155 68.868 -0.440 0.000 0.884 166 T HN 0.460 nan 8.240 nan 0.000 0.479 167 N N 1.759 120.376 118.700 -0.139 0.000 2.714 167 N HA -0.139 4.602 4.740 0.002 0.000 0.250 167 N C -0.904 174.494 175.510 -0.187 0.000 1.117 167 N CA 1.396 54.352 53.050 -0.155 0.000 0.719 167 N CB -1.362 37.101 38.487 -0.040 0.000 1.081 167 N HN 0.675 nan 8.380 nan 0.000 0.557 168 D N -0.486 119.783 120.400 -0.220 0.000 2.461 168 D HA 0.276 4.918 4.640 0.002 0.000 0.240 168 D C 0.602 176.853 176.300 -0.082 0.000 1.094 168 D CA -0.572 53.381 54.000 -0.078 0.000 0.868 168 D CB -0.125 40.653 40.800 -0.037 0.000 1.062 168 D HN -0.017 nan 8.370 nan 0.000 0.530 169 F N 1.697 121.715 119.950 0.112 0.000 2.558 169 F HA 0.007 4.535 4.527 0.002 0.000 0.298 169 F C 1.993 177.831 175.800 0.063 0.000 1.119 169 F CA 0.353 58.399 58.000 0.077 0.000 1.451 169 F CB 0.357 39.375 39.000 0.031 0.000 1.091 169 F HN 0.332 nan 8.300 nan 0.000 0.563 170 E N -0.543 119.782 120.200 0.209 0.000 2.072 170 E HA -0.225 4.126 4.350 0.002 0.000 0.191 170 E C 1.827 178.505 176.600 0.130 0.000 0.985 170 E CA 1.142 57.626 56.400 0.140 0.000 0.801 170 E CB -0.670 29.100 29.700 0.115 0.000 0.750 170 E HN 0.506 nan 8.360 nan 0.000 0.452 171 Y N 0.833 121.146 120.300 0.022 0.000 2.128 171 Y HA -0.265 4.286 4.550 0.002 0.000 0.284 171 Y C 2.068 177.970 175.900 0.004 0.000 1.154 171 Y CA 1.442 59.547 58.100 0.008 0.000 1.149 171 Y CB -0.320 38.139 38.460 -0.002 0.000 0.976 171 Y HN 0.134 nan 8.280 nan 0.000 0.505 172 L N 0.861 122.138 121.223 0.090 0.000 2.012 172 L HA -0.219 4.122 4.340 0.002 0.000 0.210 172 L C 2.165 178.988 176.870 -0.079 0.000 1.073 172 L CA 2.092 56.917 54.840 -0.026 0.000 0.748 172 L CB -0.886 41.163 42.059 -0.017 0.000 0.891 172 L HN 0.237 nan 8.230 nan 0.000 0.431 173 E N -0.241 119.949 120.200 -0.017 0.000 2.110 173 E HA -0.185 4.166 4.350 0.002 0.000 0.193 173 E C 2.117 178.674 176.600 -0.071 0.000 0.988 173 E CA 1.053 57.436 56.400 -0.029 0.000 0.804 173 E CB -0.242 29.464 29.700 0.009 0.000 0.745 173 E HN 0.579 nan 8.360 nan 0.000 0.458 174 E N 0.516 120.656 120.200 -0.100 0.000 2.106 174 E HA -0.094 4.258 4.350 0.002 0.000 0.192 174 E C 2.351 178.838 176.600 -0.188 0.000 0.984 174 E CA 0.485 56.808 56.400 -0.127 0.000 0.806 174 E CB -0.260 29.366 29.700 -0.122 0.000 0.750 174 E HN 0.094 nan 8.360 nan 0.000 0.458 175 V N 1.510 121.246 119.914 -0.296 0.000 2.307 175 V HA -0.244 3.877 4.120 0.002 0.000 0.245 175 V C 2.296 178.297 176.094 -0.155 0.000 1.045 175 V CA 1.744 63.878 62.300 -0.278 0.000 1.024 175 V CB -0.370 31.237 31.823 -0.360 0.000 0.651 175 V HN 0.202 nan 8.190 nan 0.000 0.449 176 K N 0.054 120.385 120.400 -0.115 0.000 2.103 176 K HA -0.211 4.111 4.320 0.002 0.000 0.207 176 K C 2.150 178.712 176.600 -0.063 0.000 1.048 176 K CA 1.535 57.781 56.287 -0.068 0.000 0.930 176 K CB -0.226 32.241 32.500 -0.056 0.000 0.716 176 K HN 0.407 nan 8.250 nan 0.000 0.444 177 K N 0.171 120.528 120.400 -0.070 0.000 2.280 177 K HA -0.107 4.214 4.320 0.002 0.000 0.202 177 K C 1.747 178.308 176.600 -0.066 0.000 1.047 177 K CA 1.038 57.290 56.287 -0.059 0.000 0.942 177 K CB 0.077 32.544 32.500 -0.054 0.000 0.739 177 K HN 0.097 nan 8.250 nan 0.000 0.457 178 R N 0.111 120.557 120.500 -0.091 0.000 2.365 178 R HA 0.157 4.499 4.340 0.002 0.000 0.223 178 R C 0.190 176.415 176.300 -0.125 0.000 0.899 178 R CA -0.072 55.966 56.100 -0.103 0.000 1.059 178 R CB 0.312 30.540 30.300 -0.120 0.000 1.086 178 R HN 0.119 nan 8.270 nan 0.000 0.522 179 I N -3.403 117.094 120.570 -0.121 0.000 2.910 179 I HA 0.418 4.590 4.170 0.002 0.000 0.310 179 I C -0.782 175.311 176.117 -0.040 0.000 1.043 179 I CA -1.162 60.058 61.300 -0.134 0.000 1.053 179 I CB 1.361 39.227 38.000 -0.223 0.000 1.242 179 I HN -0.307 nan 8.210 nan 0.000 0.452 180 D N 2.019 122.418 120.400 -0.001 0.000 2.359 180 D HA 0.168 4.810 4.640 0.002 0.000 0.230 180 D C 0.880 177.245 176.300 0.108 0.000 1.118 180 D CA -0.071 53.953 54.000 0.039 0.000 0.844 180 D CB 1.570 42.387 40.800 0.028 0.000 1.059 180 D HN 0.772 nan 8.370 nan 0.000 0.493 181 T N 3.052 117.660 114.554 0.091 0.000 2.881 181 T HA -0.152 4.200 4.350 0.002 0.000 0.270 181 T C 1.292 176.113 174.700 0.203 0.000 1.068 181 T CA 1.695 63.870 62.100 0.125 0.000 1.131 181 T CB -0.115 68.796 68.868 0.072 0.000 0.871 181 T HN 0.477 nan 8.240 nan 0.000 0.479 182 N N 0.503 119.268 118.700 0.109 0.000 2.309 182 N HA -0.056 4.686 4.740 0.002 0.000 0.182 182 N C 1.752 177.246 175.510 -0.026 0.000 1.018 182 N CA 1.438 54.500 53.050 0.020 0.000 0.876 182 N CB 0.021 38.496 38.487 -0.019 0.000 0.972 182 N HN 0.478 nan 8.380 nan 0.000 0.434 183 S N -1.431 114.328 115.700 0.099 0.000 2.578 183 S HA 0.204 4.675 4.470 0.002 0.000 0.228 183 S C -0.145 174.598 174.600 0.238 0.000 1.022 183 S CA -0.648 57.615 58.200 0.104 0.000 0.967 183 S CB 0.169 63.414 63.200 0.075 0.000 0.914 183 S HN 0.175 nan 8.310 nan 0.000 0.515 184 F N 2.467 122.481 119.950 0.107 0.000 2.612 184 F HA 0.731 5.260 4.527 0.003 0.000 0.332 184 F C -0.310 175.441 175.800 -0.082 0.000 1.167 184 F CA -1.095 56.920 58.000 0.026 0.000 0.970 184 F CB 1.273 40.267 39.000 -0.010 0.000 1.234 184 F HN 0.216 nan 8.300 nan 0.000 0.453 185 A N 6.444 128.879 122.820 -0.641 0.000 2.327 185 A HA 0.747 5.068 4.320 0.002 0.000 0.283 185 A C -1.242 175.797 177.584 -0.908 0.000 1.127 185 A CA -0.536 50.933 52.037 -0.946 0.000 0.810 185 A CB 0.625 18.820 19.000 -1.341 0.000 1.066 185 A HN 0.781 nan 8.150 nan 0.000 0.492 186 L N 2.550 123.359 121.223 -0.690 0.000 2.316 186 L HA 0.409 4.751 4.340 0.002 0.000 0.280 186 L C -1.491 175.201 176.870 -0.297 0.000 1.006 186 L CA -0.404 54.252 54.840 -0.306 0.000 0.836 186 L CB 0.886 42.957 42.059 0.021 0.000 1.221 186 L HN 0.672 nan 8.230 nan 0.000 0.418 187 Y N 1.083 121.384 120.300 0.000 0.000 2.352 187 Y HA 0.313 4.863 4.550 0.001 0.000 0.339 187 Y C 0.711 176.470 175.900 -0.236 0.000 0.992 187 Y CA -0.658 57.395 58.100 -0.079 0.000 1.100 187 Y CB 2.068 40.462 38.460 -0.110 0.000 1.192 187 Y HN 0.492 nan 8.280 nan 0.000 0.458 188 S N 1.340 116.777 115.700 -0.439 0.000 2.562 188 S HA 0.310 4.781 4.470 0.002 0.000 0.281 188 S C 1.054 175.531 174.600 -0.205 0.000 1.333 188 S CA 0.180 57.939 58.200 -0.735 0.000 1.052 188 S CB 0.249 62.927 63.200 -0.869 0.000 0.884 188 S HN 0.996 nan 8.310 nan 0.000 0.506 189 G N 3.080 111.800 108.800 -0.133 0.000 3.575 189 G HA2 0.166 4.128 3.960 0.002 0.000 0.273 189 G HA3 0.166 4.128 3.960 0.002 0.000 0.273 189 G C -0.010 174.892 174.900 0.004 0.000 1.053 189 G CA -0.346 44.745 45.100 -0.015 0.000 0.803 189 G HN 0.642 nan 8.290 nan 0.000 0.528 190 N N 0.715 119.397 118.700 -0.029 0.000 2.549 190 N HA 0.154 4.896 4.740 0.002 0.000 0.281 190 N C 0.027 175.580 175.510 0.072 0.000 1.084 190 N CA -0.499 52.564 53.050 0.021 0.000 0.862 190 N CB 1.751 40.247 38.487 0.015 0.000 1.333 190 N HN -0.183 nan 8.380 nan 0.000 0.523 191 D N 1.440 121.914 120.400 0.123 0.000 2.203 191 D HA -0.173 4.468 4.640 0.002 0.000 0.199 191 D C 0.469 176.979 176.300 0.350 0.000 0.997 191 D CA 1.353 55.518 54.000 0.275 0.000 0.863 191 D CB 0.340 41.181 40.800 0.068 0.000 0.928 191 D HN 0.602 nan 8.370 nan 0.000 0.458 192 D N 0.286 120.827 120.400 0.235 0.000 2.264 192 D HA -0.112 4.529 4.640 0.002 0.000 0.208 192 D C 1.411 177.780 176.300 0.114 0.000 0.966 192 D CA 0.682 54.849 54.000 0.278 0.000 0.864 192 D CB -0.300 40.612 40.800 0.187 0.000 0.933 192 D HN 0.399 nan 8.370 nan 0.000 0.499 193 N N -0.194 118.552 118.700 0.076 0.000 2.230 193 N HA -0.070 4.672 4.740 0.002 0.000 0.202 193 N C 1.517 177.012 175.510 -0.025 0.000 1.119 193 N CA 0.241 53.340 53.050 0.081 0.000 0.851 193 N CB -0.278 38.371 38.487 0.270 0.000 0.990 193 N HN 0.125 nan 8.380 nan 0.000 0.497 194 V N -2.198 117.584 119.914 -0.221 0.000 2.490 194 V HA -0.153 3.968 4.120 0.002 0.000 0.250 194 V C 1.947 177.625 176.094 -0.694 0.000 1.061 194 V CA 1.219 63.174 62.300 -0.575 0.000 1.064 194 V CB -1.017 30.377 31.823 -0.714 0.000 0.670 194 V HN 0.090 nan 8.190 nan 0.000 0.461 195 V N 0.856 120.462 119.914 -0.514 0.000 2.255 195 V HA -0.332 3.790 4.120 0.002 0.000 0.247 195 V C 2.765 178.741 176.094 -0.196 0.000 1.051 195 V CA 2.789 64.895 62.300 -0.322 0.000 1.018 195 V CB -0.820 30.778 31.823 -0.375 0.000 0.641 195 V HN 0.732 nan 8.190 nan 0.000 0.445 196 E N -1.321 118.749 120.200 -0.217 0.000 2.150 196 E HA -0.238 4.113 4.350 0.002 0.000 0.193 196 E C 2.144 178.689 176.600 -0.091 0.000 0.985 196 E CA 1.194 57.428 56.400 -0.277 0.000 0.814 196 E CB -0.194 29.131 29.700 -0.625 0.000 0.752 196 E HN 0.698 nan 8.360 nan 0.000 0.466 197 Y N -0.465 119.854 120.300 0.032 0.000 2.200 197 Y HA -0.258 4.293 4.550 0.001 0.000 0.290 197 Y C 1.701 177.729 175.900 0.213 0.000 1.137 197 Y CA 1.686 59.925 58.100 0.231 0.000 1.163 197 Y CB -0.042 38.495 38.460 0.128 0.000 0.988 197 Y HN 0.171 nan 8.280 nan 0.000 0.518 198 Y N 0.169 120.618 120.300 0.248 0.000 2.242 198 Y HA -0.244 4.307 4.550 0.002 0.000 0.291 198 Y C 2.541 178.461 175.900 0.033 0.000 1.137 198 Y CA 1.354 59.548 58.100 0.157 0.000 1.181 198 Y CB -1.265 37.267 38.460 0.121 0.000 0.989 198 Y HN 0.398 nan 8.280 nan 0.000 0.527 199 Q N -0.094 119.784 119.800 0.130 0.000 2.331 199 Q HA -0.042 4.299 4.340 0.002 0.000 0.203 199 Q C 1.358 177.345 176.000 -0.023 0.000 0.944 199 Q CA 0.633 56.449 55.803 0.022 0.000 0.892 199 Q CB 0.083 28.803 28.738 -0.029 0.000 0.983 199 Q HN 0.060 nan 8.270 nan 0.000 0.482 200 R N 0.140 120.615 120.500 -0.042 0.000 2.320 200 R HA 0.153 4.494 4.340 0.002 0.000 0.211 200 R C 0.635 176.900 176.300 -0.058 0.000 0.931 200 R CA 0.748 56.809 56.100 -0.065 0.000 1.071 200 R CB 0.494 30.754 30.300 -0.067 0.000 1.025 200 R HN 0.527 nan 8.270 nan 0.000 0.495 201 G N 0.182 108.978 108.800 -0.007 0.000 2.131 201 G HA2 -0.199 3.763 3.960 0.002 0.000 0.201 201 G HA3 -0.199 3.763 3.960 0.002 0.000 0.201 201 G C 0.437 175.353 174.900 0.027 0.000 1.000 201 G CA -0.194 44.913 45.100 0.011 0.000 0.680 201 G HN 0.536 nan 8.290 nan 0.000 0.514 202 G N -1.059 107.797 108.800 0.094 0.000 2.569 202 G HA2 0.473 4.434 3.960 0.002 0.000 0.249 202 G HA3 0.473 4.434 3.960 0.002 0.000 0.249 202 G C 0.639 175.688 174.900 0.250 0.000 1.216 202 G CA 0.021 45.261 45.100 0.235 0.000 0.845 202 G HN 0.240 nan 8.290 nan 0.000 0.568 203 Q N -0.447 119.386 119.800 0.055 0.000 2.392 203 Q HA 0.362 4.703 4.340 0.002 0.000 0.203 203 Q C 1.193 177.167 176.000 -0.043 0.000 0.917 203 Q CA 0.965 56.711 55.803 -0.096 0.000 0.939 203 Q CB 0.819 29.213 28.738 -0.574 0.000 1.063 203 Q HN 0.945 nan 8.270 nan 0.000 0.516 204 G N -1.590 107.327 108.800 0.196 0.000 2.398 204 G HA2 0.285 4.246 3.960 0.002 0.000 0.251 204 G HA3 0.285 4.246 3.960 0.002 0.000 0.251 204 G C -1.965 173.181 174.900 0.409 0.000 1.277 204 G CA -0.168 45.021 45.100 0.148 0.000 0.927 204 G HN 0.121 nan 8.290 nan 0.000 0.477 205 V N -0.159 119.929 119.914 0.291 0.000 3.048 205 V HA 0.734 4.855 4.120 0.002 0.000 0.303 205 V C -1.297 174.885 176.094 0.146 0.000 1.214 205 V CA -0.874 61.551 62.300 0.208 0.000 0.984 205 V CB 1.882 33.857 31.823 0.254 0.000 1.054 205 V HN 0.822 nan 8.190 nan 0.000 0.430 206 I N 4.907 125.514 120.570 0.062 0.000 2.359 206 I HA 0.486 4.658 4.170 0.002 0.000 0.284 206 I C -0.016 176.095 176.117 -0.010 0.000 1.018 206 I CA -0.044 61.239 61.300 -0.029 0.000 1.173 206 I CB 1.662 39.594 38.000 -0.114 0.000 1.326 206 I HN 0.616 nan 8.210 nan 0.000 0.462 207 S N 4.534 120.239 115.700 0.008 0.000 2.472 207 S HA 0.434 4.905 4.470 0.002 0.000 0.303 207 S C 0.756 175.324 174.600 -0.052 0.000 1.099 207 S CA -0.654 57.564 58.200 0.031 0.000 1.077 207 S CB 1.834 65.125 63.200 0.152 0.000 1.031 207 S HN 0.358 nan 8.310 nan 0.000 0.487 208 V N 5.283 125.151 119.914 -0.076 0.000 2.346 208 V HA -0.007 4.114 4.120 0.002 0.000 0.244 208 V C 2.158 178.180 176.094 -0.120 0.000 1.037 208 V CA 1.289 63.542 62.300 -0.079 0.000 1.029 208 V CB -0.585 31.203 31.823 -0.060 0.000 0.663 208 V HN 0.888 nan 8.190 nan 0.000 0.454 209 I N 1.018 121.445 120.570 -0.238 0.000 2.614 209 I HA -0.095 4.076 4.170 0.002 0.000 0.258 209 I C 2.274 178.257 176.117 -0.224 0.000 1.189 209 I CA 1.315 62.441 61.300 -0.288 0.000 1.462 209 I CB -0.463 37.248 38.000 -0.481 0.000 1.092 209 I HN 0.186 nan 8.210 nan 0.000 0.442 210 A N -0.220 122.472 122.820 -0.214 0.000 2.178 210 A HA -0.202 4.119 4.320 0.002 0.000 0.218 210 A C 1.938 179.551 177.584 0.048 0.000 1.157 210 A CA 1.672 53.689 52.037 -0.033 0.000 0.689 210 A CB -1.154 17.876 19.000 0.050 0.000 0.787 210 A HN 0.576 nan 8.150 nan 0.000 0.465 211 N N -0.604 118.131 118.700 0.058 0.000 2.289 211 N HA -0.103 4.638 4.740 0.002 0.000 0.184 211 N C 1.351 177.094 175.510 0.388 0.000 1.016 211 N CA 1.821 54.995 53.050 0.207 0.000 0.872 211 N CB 0.028 38.619 38.487 0.174 0.000 0.973 211 N HN 0.558 nan 8.380 nan 0.000 0.433 212 V N -2.335 117.738 119.914 0.266 0.000 3.539 212 V HA 0.310 4.431 4.120 0.002 0.000 0.262 212 V C 0.576 176.945 176.094 0.458 0.000 1.381 212 V CA -0.104 62.405 62.300 0.348 0.000 1.060 212 V CB -0.178 31.701 31.823 0.093 0.000 0.842 212 V HN 0.212 nan 8.190 nan 0.000 0.445 213 I N -1.965 118.771 120.570 0.277 0.000 2.998 213 I HA 0.541 4.713 4.170 0.002 0.000 0.338 213 I C -1.470 174.762 176.117 0.191 0.000 1.413 213 I CA -1.853 59.606 61.300 0.266 0.000 0.880 213 I CB 1.176 39.287 38.000 0.185 0.000 2.051 213 I HN -0.063 nan 8.210 nan 0.000 0.561 214 P HA -0.216 nan 4.420 nan 0.000 0.215 214 P C 1.487 178.847 177.300 0.100 0.000 1.153 214 P CA 1.480 64.624 63.100 0.074 0.000 0.853 214 P CB 0.313 31.961 31.700 -0.086 0.000 0.788 215 K N 0.198 120.634 120.400 0.059 0.000 2.026 215 K HA -0.169 4.152 4.320 0.002 0.000 0.208 215 K C 2.080 178.770 176.600 0.150 0.000 1.048 215 K CA 1.562 57.891 56.287 0.070 0.000 0.929 215 K CB -0.142 32.382 32.500 0.040 0.000 0.713 215 K HN -0.056 nan 8.250 nan 0.000 0.439 216 E N -0.193 120.140 120.200 0.222 0.000 2.106 216 E HA -0.152 4.200 4.350 0.002 0.000 0.192 216 E C 1.639 178.439 176.600 0.332 0.000 0.984 216 E CA 1.085 57.656 56.400 0.286 0.000 0.806 216 E CB -0.176 29.779 29.700 0.424 0.000 0.750 216 E HN 0.227 nan 8.360 nan 0.000 0.458 217 F N 1.117 121.153 119.950 0.144 0.000 2.206 217 F HA -0.113 4.416 4.527 0.003 0.000 0.298 217 F C 2.361 178.278 175.800 0.195 0.000 1.090 217 F CA 1.232 59.328 58.000 0.161 0.000 1.323 217 F CB -0.175 38.896 39.000 0.118 0.000 1.028 217 F HN -0.034 nan 8.300 nan 0.000 0.492 218 Q N 0.628 120.555 119.800 0.213 0.000 2.170 218 Q HA -0.084 4.258 4.340 0.002 0.000 0.203 218 Q C 2.086 178.167 176.000 0.135 0.000 0.976 218 Q CA 1.764 57.646 55.803 0.133 0.000 0.858 218 Q CB -0.613 28.183 28.738 0.097 0.000 0.907 218 Q HN 0.346 nan 8.270 nan 0.000 0.433 219 A N 0.097 122.997 122.820 0.134 0.000 1.972 219 A HA -0.114 4.207 4.320 0.002 0.000 0.219 219 A C 2.067 179.717 177.584 0.110 0.000 1.169 219 A CA 1.217 53.322 52.037 0.112 0.000 0.635 219 A CB -0.664 18.405 19.000 0.115 0.000 0.810 219 A HN 0.465 nan 8.150 nan 0.000 0.446 220 L N -2.240 119.064 121.223 0.134 0.000 2.017 220 L HA -0.213 4.128 4.340 0.002 0.000 0.208 220 L C 2.579 179.528 176.870 0.132 0.000 1.073 220 L CA 1.966 56.897 54.840 0.153 0.000 0.745 220 L CB -0.638 41.524 42.059 0.172 0.000 0.894 220 L HN 0.590 nan 8.230 nan 0.000 0.432 221 Y N 1.017 121.300 120.300 -0.029 0.000 2.145 221 Y HA -0.295 4.257 4.550 0.004 0.000 0.286 221 Y C 2.378 178.180 175.900 -0.162 0.000 1.145 221 Y CA 1.839 59.779 58.100 -0.266 0.000 1.148 221 Y CB -0.217 38.018 38.460 -0.375 0.000 0.981 221 Y HN 0.222 nan 8.280 nan 0.000 0.507 222 D N 0.017 120.397 120.400 -0.034 0.000 2.144 222 D HA -0.167 4.474 4.640 0.002 0.000 0.199 222 D C 2.281 178.515 176.300 -0.111 0.000 0.984 222 D CA 1.368 55.322 54.000 -0.076 0.000 0.834 222 D CB -0.570 40.251 40.800 0.033 0.000 0.955 222 D HN 0.484 nan 8.370 nan 0.000 0.465 223 A N 1.340 124.128 122.820 -0.053 0.000 1.865 223 A HA -0.269 4.052 4.320 0.002 0.000 0.217 223 A C 2.165 179.705 177.584 -0.072 0.000 1.191 223 A CA 2.547 54.565 52.037 -0.032 0.000 0.623 223 A CB -0.772 18.241 19.000 0.021 0.000 0.826 223 A HN 0.309 nan 8.150 nan 0.000 0.444 224 Q N -0.434 119.303 119.800 -0.105 0.000 2.167 224 Q HA -0.132 4.210 4.340 0.002 0.000 0.202 224 Q C 1.884 177.761 176.000 -0.205 0.000 0.970 224 Q CA 1.915 57.649 55.803 -0.116 0.000 0.855 224 Q CB -0.657 28.052 28.738 -0.047 0.000 0.911 224 Q HN 0.718 nan 8.270 nan 0.000 0.438 225 Q N 0.455 120.044 119.800 -0.352 0.000 2.135 225 Q HA -0.146 4.195 4.340 0.002 0.000 0.204 225 Q C 1.847 177.748 176.000 -0.164 0.000 0.981 225 Q CA 1.865 57.470 55.803 -0.329 0.000 0.856 225 Q CB -0.086 28.415 28.738 -0.396 0.000 0.902 225 Q HN 0.688 nan 8.270 nan 0.000 0.425 226 S N -1.945 113.682 115.700 -0.122 0.000 2.603 226 S HA 0.122 4.594 4.470 0.002 0.000 0.220 226 S C 1.211 175.779 174.600 -0.054 0.000 0.967 226 S CA 0.673 58.831 58.200 -0.070 0.000 0.920 226 S CB 0.653 63.824 63.200 -0.049 0.000 0.773 226 S HN 0.529 nan 8.310 nan 0.000 0.529 227 G N 0.405 109.168 108.800 -0.062 0.000 2.179 227 G HA2 -0.172 3.789 3.960 0.002 0.000 0.220 227 G HA3 -0.172 3.789 3.960 0.002 0.000 0.220 227 G C -0.139 174.744 174.900 -0.029 0.000 0.990 227 G CA -0.049 45.025 45.100 -0.043 0.000 0.646 227 G HN 0.507 nan 8.290 nan 0.000 0.517 228 L N 1.269 122.476 121.223 -0.026 0.000 2.371 228 L HA 0.438 4.779 4.340 0.002 0.000 0.272 228 L C 0.378 177.248 176.870 -0.001 0.000 1.124 228 L CA -0.777 54.058 54.840 -0.009 0.000 0.816 228 L CB 0.842 42.901 42.059 -0.001 0.000 1.129 228 L HN 0.122 nan 8.230 nan 0.000 0.448 229 D N 3.094 123.499 120.400 0.008 0.000 2.308 229 D HA 0.204 4.845 4.640 0.002 0.000 0.251 229 D C 0.406 176.729 176.300 0.038 0.000 1.127 229 D CA -0.150 53.860 54.000 0.017 0.000 0.876 229 D CB 1.367 42.174 40.800 0.011 0.000 1.176 229 D HN 0.512 nan 8.370 nan 0.000 0.446 230 I N 0.681 121.283 120.570 0.054 0.000 4.147 230 I HA 0.164 4.335 4.170 0.002 0.000 0.329 230 I C 1.729 177.923 176.117 0.128 0.000 1.424 230 I CA -0.570 60.788 61.300 0.096 0.000 1.127 230 I CB 0.288 38.359 38.000 0.118 0.000 1.128 230 I HN 0.293 nan 8.210 nan 0.000 0.417 231 Q N 2.073 121.924 119.800 0.086 0.000 2.061 231 Q HA -0.219 4.123 4.340 0.002 0.000 0.204 231 Q C 1.334 177.432 176.000 0.163 0.000 0.984 231 Q CA 2.616 58.477 55.803 0.098 0.000 0.846 231 Q CB 0.125 28.891 28.738 0.046 0.000 0.902 231 Q HN 0.530 nan 8.270 nan 0.000 0.421 232 D N -0.183 120.290 120.400 0.121 0.000 2.149 232 D HA -0.168 4.474 4.640 0.002 0.000 0.201 232 D C 1.727 178.110 176.300 0.138 0.000 0.972 232 D CA 0.936 55.005 54.000 0.116 0.000 0.835 232 D CB -0.241 40.604 40.800 0.075 0.000 0.966 232 D HN 0.389 nan 8.370 nan 0.000 0.476 233 Q N -0.574 119.315 119.800 0.147 0.000 2.124 233 Q HA -0.169 4.173 4.340 0.002 0.000 0.202 233 Q C 1.948 178.079 176.000 0.219 0.000 0.977 233 Q CA 0.900 56.798 55.803 0.159 0.000 0.850 233 Q CB -0.193 28.634 28.738 0.149 0.000 0.901 233 Q HN 0.269 nan 8.270 nan 0.000 0.429 234 F N 0.973 120.990 119.950 0.112 0.000 2.293 234 F HA -0.071 4.455 4.527 -0.001 0.000 0.300 234 F C 1.752 177.634 175.800 0.136 0.000 1.086 234 F CA 1.099 59.179 58.000 0.133 0.000 1.375 234 F CB 0.103 39.164 39.000 0.101 0.000 1.045 234 F HN -0.055 nan 8.300 nan 0.000 0.516 235 K N 0.595 121.096 120.400 0.169 0.000 2.052 235 K HA -0.213 4.109 4.320 0.002 0.000 0.215 235 K C -0.470 176.112 176.600 -0.029 0.000 1.053 235 K CA 2.289 58.628 56.287 0.087 0.000 0.934 235 K CB -1.726 30.843 32.500 0.114 0.000 0.717 235 K HN 0.316 nan 8.250 nan 0.000 0.450 236 P HA -0.130 nan 4.420 nan 0.000 0.219 236 P C 1.359 178.686 177.300 0.044 0.000 1.150 236 P CA 1.361 64.532 63.100 0.118 0.000 0.814 236 P CB -0.071 31.767 31.700 0.231 0.000 0.787 237 I N 0.022 120.501 120.570 -0.152 0.000 2.252 237 I HA -0.134 4.038 4.170 0.002 0.000 0.245 237 I C 2.704 178.473 176.117 -0.579 0.000 1.102 237 I CA 1.631 62.648 61.300 -0.473 0.000 1.385 237 I CB -1.253 36.509 38.000 -0.397 0.000 1.064 237 I HN -0.012 nan 8.210 nan 0.000 0.414 238 G N 0.337 108.644 108.800 -0.822 0.000 2.440 238 G HA2 -0.247 3.715 3.960 0.002 0.000 0.218 238 G HA3 -0.247 3.715 3.960 0.002 0.000 0.218 238 G C 1.653 176.471 174.900 -0.138 0.000 1.154 238 G CA 1.510 46.354 45.100 -0.426 0.000 0.767 238 G HN 0.287 nan 8.290 nan 0.000 0.552 239 T N 0.927 115.418 114.554 -0.107 0.000 2.746 239 T HA -0.116 4.235 4.350 0.002 0.000 0.267 239 T C 2.218 176.887 174.700 -0.052 0.000 1.039 239 T CA 1.186 63.266 62.100 -0.034 0.000 1.142 239 T CB -0.203 68.670 68.868 0.008 0.000 0.866 239 T HN 0.142 nan 8.240 nan 0.000 0.444 240 L N 0.894 122.049 121.223 -0.113 0.000 2.056 240 L HA 0.114 4.455 4.340 0.002 0.000 0.207 240 L C 2.096 178.894 176.870 -0.119 0.000 1.078 240 L CA 1.485 56.247 54.840 -0.131 0.000 0.749 240 L CB -0.723 41.160 42.059 -0.292 0.000 0.901 240 L HN 0.242 nan 8.230 nan 0.000 0.433 241 L N -1.280 119.857 121.223 -0.143 0.000 2.083 241 L HA -0.192 4.149 4.340 0.002 0.000 0.209 241 L C 2.688 179.541 176.870 -0.028 0.000 1.083 241 L CA 1.404 56.193 54.840 -0.084 0.000 0.752 241 L CB -0.705 41.327 42.059 -0.045 0.000 0.899 241 L HN 0.364 nan 8.230 nan 0.000 0.433 242 S N -0.267 115.424 115.700 -0.014 0.000 2.368 242 S HA -0.177 4.295 4.470 0.002 0.000 0.225 242 S C 2.155 176.754 174.600 -0.001 0.000 1.030 242 S CA 1.216 59.421 58.200 0.008 0.000 0.999 242 S CB -0.072 63.139 63.200 0.019 0.000 0.844 242 S HN 0.442 nan 8.310 nan 0.000 0.459 243 A N 1.050 123.863 122.820 -0.012 0.000 1.933 243 A HA -0.010 4.312 4.320 0.002 0.000 0.218 243 A C 2.093 179.667 177.584 -0.017 0.000 1.175 243 A CA 1.572 53.602 52.037 -0.011 0.000 0.628 243 A CB -0.815 18.179 19.000 -0.010 0.000 0.814 243 A HN 0.562 nan 8.150 nan 0.000 0.444 244 L N 0.770 121.976 121.223 -0.027 0.000 2.362 244 L HA -0.063 4.278 4.340 0.002 0.000 0.219 244 L C 2.384 179.246 176.870 -0.014 0.000 1.134 244 L CA 1.901 56.723 54.840 -0.030 0.000 0.807 244 L CB -0.287 41.742 42.059 -0.051 0.000 0.927 244 L HN 0.479 nan 8.230 nan 0.000 0.447 245 S N -2.551 113.146 115.700 -0.004 0.000 2.607 245 S HA -0.059 4.413 4.470 0.002 0.000 0.224 245 S C 1.870 176.475 174.600 0.007 0.000 0.969 245 S CA 0.609 58.812 58.200 0.006 0.000 0.927 245 S CB -0.638 62.570 63.200 0.014 0.000 0.772 245 S HN 0.243 nan 8.310 nan 0.000 0.533 246 V N 0.801 120.718 119.914 0.005 0.000 2.568 246 V HA -0.005 4.116 4.120 0.002 0.000 0.253 246 V C 0.428 176.529 176.094 0.011 0.000 1.072 246 V CA 2.086 64.390 62.300 0.007 0.000 1.084 246 V CB -0.321 31.505 31.823 0.005 0.000 0.676 246 V HN 0.650 nan 8.190 nan 0.000 0.469 247 D N -2.453 117.955 120.400 0.013 0.000 2.692 247 D HA 0.322 4.964 4.640 0.002 0.000 0.303 247 D C -0.807 175.502 176.300 0.014 0.000 1.278 247 D CA -0.600 53.409 54.000 0.015 0.000 0.852 247 D CB 1.553 42.367 40.800 0.023 0.000 1.375 247 D HN 0.048 nan 8.370 nan 0.000 0.453 248 I N 2.042 122.619 120.570 0.012 0.000 2.533 248 I HA 0.055 4.227 4.170 0.002 0.000 0.284 248 I C 1.308 177.435 176.117 0.016 0.000 1.109 248 I CA -0.079 61.227 61.300 0.009 0.000 1.412 248 I CB 0.158 38.159 38.000 0.001 0.000 1.396 248 I HN 0.184 nan 8.210 nan 0.000 0.543 249 N N 9.119 127.828 118.700 0.015 0.000 2.412 249 N HA 0.024 4.766 4.740 0.002 0.000 0.254 249 N C -1.824 173.700 175.510 0.024 0.000 1.232 249 N CA -0.899 52.162 53.050 0.019 0.000 0.880 249 N CB 1.011 39.507 38.487 0.014 0.000 1.076 249 N HN 0.383 nan 8.380 nan 0.000 0.458 250 P HA 0.166 nan 4.420 nan 0.000 0.254 250 P C 1.227 178.573 177.300 0.076 0.000 1.494 250 P CA -0.011 63.115 63.100 0.044 0.000 0.961 250 P CB 0.081 31.808 31.700 0.046 0.000 1.493 251 I N 1.199 121.814 120.570 0.074 0.000 2.127 251 I HA -0.177 3.995 4.170 0.002 0.000 0.241 251 I C -0.568 175.650 176.117 0.167 0.000 1.075 251 I CA 1.883 63.253 61.300 0.118 0.000 1.334 251 I CB -1.845 36.197 38.000 0.071 0.000 1.040 251 I HN 0.084 nan 8.210 nan 0.000 0.405 252 P HA -0.115 nan 4.420 nan 0.000 0.215 252 P C 1.852 179.129 177.300 -0.038 0.000 1.157 252 P CA 1.052 64.167 63.100 0.025 0.000 0.856 252 P CB 0.023 31.724 31.700 0.001 0.000 0.786 253 I N 0.070 120.627 120.570 -0.023 0.000 2.361 253 I HA -0.210 3.962 4.170 0.002 0.000 0.251 253 I C 1.686 177.756 176.117 -0.077 0.000 1.133 253 I CA 1.704 62.971 61.300 -0.054 0.000 1.413 253 I CB -0.586 37.395 38.000 -0.032 0.000 1.073 253 I HN -0.194 nan 8.210 nan 0.000 0.424 254 K N 0.289 120.684 120.400 -0.010 0.000 2.283 254 K HA -0.012 4.309 4.320 0.002 0.000 0.202 254 K C 2.064 178.490 176.600 -0.291 0.000 1.048 254 K CA 0.972 57.266 56.287 0.013 0.000 0.948 254 K CB -0.248 32.394 32.500 0.237 0.000 0.742 254 K HN 0.424 nan 8.250 nan 0.000 0.458 255 A N 1.310 123.728 122.820 -0.670 0.000 1.972 255 A HA -0.102 4.220 4.320 0.002 0.000 0.219 255 A C 2.004 179.260 177.584 -0.547 0.000 1.169 255 A CA 1.166 52.520 52.037 -1.138 0.000 0.635 255 A CB -0.331 18.161 19.000 -0.847 0.000 0.810 255 A HN 0.155 nan 8.150 nan 0.000 0.446 256 L N -0.762 120.254 121.223 -0.344 0.000 2.253 256 L HA -0.057 4.285 4.340 0.002 0.000 0.205 256 L C 2.921 179.647 176.870 -0.240 0.000 1.078 256 L CA 1.419 56.091 54.840 -0.279 0.000 0.805 256 L CB -0.877 41.018 42.059 -0.273 0.000 0.963 256 L HN 0.573 nan 8.230 nan 0.000 0.459 257 T N -2.389 112.053 114.554 -0.186 0.000 2.746 257 T HA -0.172 4.179 4.350 0.002 0.000 0.267 257 T C 2.103 176.720 174.700 -0.139 0.000 1.039 257 T CA 1.417 63.435 62.100 -0.136 0.000 1.142 257 T CB -0.606 68.165 68.868 -0.162 0.000 0.866 257 T HN 0.404 nan 8.240 nan 0.000 0.444 258 S N 0.868 116.492 115.700 -0.127 0.000 2.382 258 S HA -0.174 4.298 4.470 0.002 0.000 0.228 258 S C 1.953 176.476 174.600 -0.128 0.000 1.027 258 S CA 0.917 59.059 58.200 -0.098 0.000 0.991 258 S CB -1.169 62.020 63.200 -0.019 0.000 0.823 258 S HN 0.502 nan 8.310 nan 0.000 0.469 259 Y N 1.976 122.092 120.300 -0.307 0.000 2.274 259 Y HA 0.103 4.654 4.550 0.002 0.000 0.290 259 Y C 1.687 177.372 175.900 -0.358 0.000 1.145 259 Y CA 0.579 58.498 58.100 -0.302 0.000 1.203 259 Y CB -0.554 37.709 38.460 -0.328 0.000 0.984 259 Y HN 0.232 nan 8.280 nan 0.000 0.533 260 L N -0.408 120.531 121.223 -0.474 0.000 2.599 260 L HA 0.202 4.544 4.340 0.002 0.000 0.230 260 L C 1.812 178.072 176.870 -1.018 0.000 1.141 260 L CA 1.155 55.561 54.840 -0.723 0.000 0.877 260 L CB -0.481 41.163 42.059 -0.691 0.000 1.009 260 L HN 0.404 nan 8.230 nan 0.000 0.447 261 G N -1.736 106.604 108.800 -0.766 0.000 2.159 261 G HA2 -0.269 3.692 3.960 0.002 0.000 0.227 261 G HA3 -0.269 3.692 3.960 0.002 0.000 0.227 261 G C 0.078 174.614 174.900 -0.606 0.000 0.986 261 G CA -0.416 44.293 45.100 -0.652 0.000 0.651 261 G HN 0.121 nan 8.290 nan 0.000 0.523 262 F N 1.755 121.574 119.950 -0.219 0.000 2.329 262 F HA 0.607 5.135 4.527 0.001 0.000 0.362 262 F C 1.103 176.812 175.800 -0.151 0.000 1.113 262 F CA -0.351 57.523 58.000 -0.210 0.000 1.212 262 F CB 0.731 39.500 39.000 -0.384 0.000 1.509 262 F HN 0.931 nan 8.300 nan 0.000 0.546 263 G N 1.819 110.634 108.800 0.025 0.000 2.525 263 G HA2 -0.156 3.805 3.960 0.002 0.000 0.685 263 G HA3 -0.156 3.805 3.960 0.002 0.000 0.685 263 G C -1.019 173.911 174.900 0.050 0.000 1.290 263 G CA -1.287 43.844 45.100 0.051 0.000 0.915 263 G HN 0.368 nan 8.290 nan 0.000 0.548 264 N N -1.034 117.721 118.700 0.091 0.000 2.434 264 N HA 0.427 5.168 4.740 0.002 0.000 0.266 264 N C -0.248 175.375 175.510 0.187 0.000 1.223 264 N CA -0.428 52.687 53.050 0.109 0.000 0.972 264 N CB 0.425 38.969 38.487 0.095 0.000 1.207 264 N HN 0.532 nan 8.380 nan 0.000 0.525 265 Y N 1.103 121.415 120.300 0.020 0.000 2.568 265 Y HA 0.177 4.729 4.550 0.003 0.000 0.338 265 Y C -0.178 175.745 175.900 0.037 0.000 1.245 265 Y CA -0.399 57.713 58.100 0.019 0.000 1.667 265 Y CB -0.758 37.698 38.460 -0.006 0.000 1.568 265 Y HN 0.403 nan 8.280 nan 0.000 0.471 266 E N 5.222 125.496 120.200 0.123 0.000 2.275 266 E HA 0.443 4.795 4.350 0.002 0.000 0.270 266 E C -1.884 174.788 176.600 0.120 0.000 0.882 266 E CA -0.729 55.684 56.400 0.021 0.000 0.758 266 E CB 1.296 31.046 29.700 0.083 0.000 1.195 266 E HN 0.372 nan 8.360 nan 0.000 0.419 267 L N 3.067 124.281 121.223 -0.016 0.000 2.330 267 L HA 0.544 4.886 4.340 0.002 0.000 0.271 267 L C 0.116 176.946 176.870 -0.065 0.000 1.013 267 L CA -0.731 54.139 54.840 0.049 0.000 0.816 267 L CB 1.621 43.676 42.059 -0.007 0.000 1.287 267 L HN 0.627 nan 8.230 nan 0.000 0.435 268 R N 1.394 121.859 120.500 -0.057 0.000 2.349 268 R HA 0.471 4.813 4.340 0.002 0.000 0.299 268 R C -0.516 175.734 176.300 -0.083 0.000 1.027 268 R CA -0.664 55.335 56.100 -0.169 0.000 0.958 268 R CB 0.894 31.055 30.300 -0.232 0.000 1.047 268 R HN 0.526 nan 8.270 nan 0.000 0.468 269 L N 6.387 127.552 121.223 -0.096 0.000 2.514 269 L HA 0.050 4.391 4.340 0.002 0.000 0.280 269 L C -0.992 175.850 176.870 -0.047 0.000 1.223 269 L CA -0.879 53.921 54.840 -0.067 0.000 0.864 269 L CB 0.619 42.637 42.059 -0.069 0.000 1.118 269 L HN 0.664 nan 8.230 nan 0.000 0.494 270 P HA 0.052 nan 4.420 nan 0.000 0.249 270 P C 0.256 177.533 177.300 -0.038 0.000 1.229 270 P CA 0.335 63.411 63.100 -0.040 0.000 0.788 270 P CB 0.352 32.029 31.700 -0.038 0.000 1.072 271 L N 0.797 122.001 121.223 -0.030 0.000 2.464 271 L HA 0.233 4.574 4.340 0.002 0.000 0.264 271 L C 0.761 177.602 176.870 -0.049 0.000 1.199 271 L CA -0.429 54.395 54.840 -0.026 0.000 0.818 271 L CB 0.763 42.822 42.059 0.000 0.000 1.102 271 L HN -0.156 nan 8.230 nan 0.000 0.473 272 V N -1.629 118.251 119.914 -0.057 0.000 3.078 272 V HA 0.606 4.727 4.120 0.002 0.000 0.311 272 V C -0.061 175.953 176.094 -0.134 0.000 1.138 272 V CA -0.914 61.328 62.300 -0.096 0.000 1.007 272 V CB 1.643 33.418 31.823 -0.081 0.000 1.045 272 V HN 0.825 nan 8.190 nan 0.000 0.432 273 S N 2.438 117.984 115.700 -0.256 0.000 2.593 273 S HA 0.561 5.032 4.470 0.002 0.000 0.269 273 S C 0.144 174.639 174.600 -0.174 0.000 1.334 273 S CA -0.629 57.295 58.200 -0.459 0.000 1.015 273 S CB 0.344 63.014 63.200 -0.883 0.000 0.912 273 S HN 0.814 nan 8.310 nan 0.000 0.541 274 L N 1.632 122.865 121.223 0.017 0.000 2.482 274 L HA 0.138 4.479 4.340 0.002 0.000 0.273 274 L C 1.282 178.182 176.870 0.049 0.000 1.228 274 L CA -0.019 54.876 54.840 0.092 0.000 0.827 274 L CB 0.056 42.228 42.059 0.188 0.000 1.099 274 L HN 0.729 nan 8.230 nan 0.000 0.494 275 E N 0.937 121.153 120.200 0.028 0.000 2.392 275 E HA -0.033 4.318 4.350 0.002 0.000 0.256 275 E C 0.072 176.693 176.600 0.035 0.000 1.145 275 E CA -0.626 55.783 56.400 0.015 0.000 0.929 275 E CB 0.625 30.326 29.700 0.003 0.000 0.998 275 E HN 0.513 nan 8.360 nan 0.000 0.442 276 D N 0.857 121.271 120.400 0.022 0.000 2.123 276 D HA -0.129 4.512 4.640 0.002 0.000 0.196 276 D C 1.727 178.032 176.300 0.007 0.000 0.992 276 D CA 1.510 55.524 54.000 0.022 0.000 0.833 276 D CB -0.325 40.482 40.800 0.011 0.000 0.954 276 D HN 0.365 nan 8.370 nan 0.000 0.455 277 T N 1.022 115.577 114.554 0.003 0.000 2.720 277 T HA -0.135 4.216 4.350 0.002 0.000 0.268 277 T C 1.274 175.969 174.700 -0.008 0.000 1.037 277 T CA 1.350 63.447 62.100 -0.005 0.000 1.144 277 T CB -0.225 68.641 68.868 -0.003 0.000 0.864 277 T HN 0.095 nan 8.240 nan 0.000 0.444 278 D N 0.683 121.084 120.400 0.002 0.000 2.144 278 D HA -0.035 4.607 4.640 0.002 0.000 0.200 278 D C 2.342 178.634 176.300 -0.014 0.000 0.978 278 D CA 1.032 55.032 54.000 0.000 0.000 0.833 278 D CB -0.593 40.216 40.800 0.015 0.000 0.961 278 D HN 0.320 nan 8.370 nan 0.000 0.470 279 T N 0.334 114.889 114.554 0.002 0.000 2.684 279 T HA -0.182 4.170 4.350 0.002 0.000 0.267 279 T C 1.977 176.601 174.700 -0.126 0.000 1.036 279 T CA 1.665 63.738 62.100 -0.045 0.000 1.148 279 T CB -0.114 68.773 68.868 0.032 0.000 0.863 279 T HN 0.039 nan 8.240 nan 0.000 0.436 280 K N 0.759 121.105 120.400 -0.089 0.000 2.026 280 K HA -0.069 4.253 4.320 0.002 0.000 0.208 280 K C 2.423 178.965 176.600 -0.097 0.000 1.048 280 K CA 1.217 57.440 56.287 -0.107 0.000 0.929 280 K CB -1.059 31.405 32.500 -0.059 0.000 0.713 280 K HN 0.348 nan 8.250 nan 0.000 0.439 281 V N 0.952 120.829 119.914 -0.060 0.000 2.343 281 V HA -0.169 3.953 4.120 0.002 0.000 0.247 281 V C 2.457 178.523 176.094 -0.048 0.000 1.051 281 V CA 2.022 64.297 62.300 -0.041 0.000 1.036 281 V CB -0.598 31.211 31.823 -0.022 0.000 0.654 281 V HN 0.457 nan 8.190 nan 0.000 0.451 282 L N 0.230 121.411 121.223 -0.069 0.000 2.056 282 L HA -0.102 4.239 4.340 0.002 0.000 0.207 282 L C 2.537 179.358 176.870 -0.083 0.000 1.078 282 L CA 1.842 56.641 54.840 -0.069 0.000 0.749 282 L CB -0.709 41.296 42.059 -0.089 0.000 0.901 282 L HN 0.169 nan 8.230 nan 0.000 0.433 283 R N -0.410 119.969 120.500 -0.201 0.000 2.096 283 R HA -0.146 4.195 4.340 0.002 0.000 0.235 283 R C 2.130 178.386 176.300 -0.073 0.000 1.127 283 R CA 1.632 57.537 56.100 -0.325 0.000 0.968 283 R CB -0.309 29.490 30.300 -0.834 0.000 0.861 283 R HN 0.525 nan 8.270 nan 0.000 0.440 284 E N 0.343 120.509 120.200 -0.057 0.000 2.110 284 E HA -0.162 4.189 4.350 0.002 0.000 0.193 284 E C 2.001 178.635 176.600 0.057 0.000 0.988 284 E CA 1.089 57.500 56.400 0.018 0.000 0.804 284 E CB -0.054 29.644 29.700 -0.003 0.000 0.745 284 E HN 0.366 nan 8.360 nan 0.000 0.458 285 A N 0.699 123.550 122.820 0.052 0.000 1.930 285 A HA -0.207 4.115 4.320 0.002 0.000 0.217 285 A C 2.013 179.674 177.584 0.128 0.000 1.175 285 A CA 1.268 53.346 52.037 0.069 0.000 0.627 285 A CB -0.701 18.323 19.000 0.040 0.000 0.815 285 A HN 0.425 nan 8.150 nan 0.000 0.443 286 Y N 1.192 121.524 120.300 0.054 0.000 2.145 286 Y HA -0.226 4.326 4.550 0.004 0.000 0.286 286 Y C 1.853 177.871 175.900 0.196 0.000 1.145 286 Y CA 2.092 60.268 58.100 0.127 0.000 1.148 286 Y CB -0.196 38.336 38.460 0.119 0.000 0.981 286 Y HN 0.333 nan 8.280 nan 0.000 0.507 287 D N -0.655 119.835 120.400 0.151 0.000 2.144 287 D HA -0.157 4.484 4.640 0.002 0.000 0.199 287 D C 2.116 178.395 176.300 -0.034 0.000 0.984 287 D CA 1.944 55.973 54.000 0.049 0.000 0.834 287 D CB -0.474 40.429 40.800 0.172 0.000 0.955 287 D HN 0.393 nan 8.370 nan 0.000 0.465 288 T N 0.652 115.215 114.554 0.015 0.000 2.746 288 T HA -0.165 4.186 4.350 0.002 0.000 0.267 288 T C 1.692 176.382 174.700 -0.017 0.000 1.039 288 T CA 0.730 62.832 62.100 0.004 0.000 1.142 288 T CB -0.448 68.439 68.868 0.032 0.000 0.866 288 T HN 0.133 nan 8.240 nan 0.000 0.444 289 F N 2.418 122.290 119.950 -0.131 0.000 2.095 289 F HA -0.116 4.413 4.527 0.003 0.000 0.298 289 F C 2.098 177.794 175.800 -0.173 0.000 1.104 289 F CA 1.291 59.204 58.000 -0.144 0.000 1.232 289 F CB -0.147 38.760 39.000 -0.155 0.000 0.987 289 F HN -0.107 nan 8.300 nan 0.000 0.475 290 K N 0.794 120.980 120.400 -0.357 0.000 2.057 290 K HA -0.024 4.297 4.320 0.002 0.000 0.206 290 K C 2.378 178.801 176.600 -0.294 0.000 1.050 290 K CA 1.104 57.154 56.287 -0.396 0.000 0.935 290 K CB -1.274 31.028 32.500 -0.330 0.000 0.715 290 K HN 0.367 nan 8.250 nan 0.000 0.439 291 A N 1.130 123.829 122.820 -0.200 0.000 1.927 291 A HA -0.174 4.147 4.320 0.002 0.000 0.220 291 A C 2.380 179.865 177.584 -0.166 0.000 1.185 291 A CA 2.407 54.363 52.037 -0.135 0.000 0.639 291 A CB -1.059 17.891 19.000 -0.083 0.000 0.820 291 A HN 0.427 nan 8.150 nan 0.000 0.451 292 G N -1.106 107.553 108.800 -0.234 0.000 2.838 292 G HA2 0.244 4.205 3.960 0.002 0.000 0.210 292 G HA3 0.244 4.205 3.960 0.002 0.000 0.210 292 G C 0.601 175.370 174.900 -0.218 0.000 1.153 292 G CA 0.171 45.160 45.100 -0.186 0.000 0.778 292 G HN 0.645 nan 8.290 nan 0.000 0.539 293 E N 0.000 120.019 120.200 -0.302 0.000 2.725 293 E HA 0.000 4.351 4.350 0.002 0.000 0.291 293 E CA 0.000 56.253 56.400 -0.244 0.000 0.976 293 E CB 0.000 29.519 29.700 -0.301 0.000 0.812 293 E HN 0.000 nan 8.360 nan 0.000 0.440