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 1c3p_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKVKLIGTLD YGKYRYPKNH PLKIPRVSLL LRFKDAMNLI DEKELIKSRP DATA SEQUENCE ATKEELLLFH TEDYINTLME AERCQCVPKG AREKYNIGGY ENPVSYAMFT DATA SEQUENCE GSSLATGSTV QAIEEFLKGN VAFNPAGGMH HAFKSRANGF CYINNPAVGI DATA SEQUENCE EYLRKKGFKR ILYIDLDAHH CDGVQEAFYD TDQVFVLSLH QSPEYAFPFE DATA SEQUENCE KGFLEEIGEG KGKGYNLNIP LPKGLNDNEF LFALEKSLEI VKEVFEPEVY DATA SEQUENCE LLQLGTDPLL EDYLSKFNLS NVAFLKAFNI VREVFGEGVY LGGGGYHPYA DATA SEQUENCE LARAWTLIWC ELSGREVPEK LNNKAKELLK SIDFEEFDDE VDRSYMLETL DATA SEQUENCE KDPWRGGEVR KEVKDTLEKA KA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.612 176.600 0.021 0.000 0.988 2 K CA 0.000 56.289 56.287 0.004 0.000 0.838 2 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 3 K N 0.720 121.139 120.400 0.033 0.000 2.087 3 K HA 0.762 5.081 4.320 -0.001 0.000 0.255 3 K C -0.281 176.369 176.600 0.084 0.000 0.988 3 K CA -1.096 55.224 56.287 0.055 0.000 0.915 3 K CB 2.040 34.577 32.500 0.062 0.000 1.043 3 K HN 0.331 nan 8.250 nan 0.000 0.457 4 V N 3.083 123.059 119.914 0.103 0.000 2.417 4 V HA 0.321 4.440 4.120 -0.001 0.000 0.291 4 V C -0.390 175.884 176.094 0.299 0.000 1.024 4 V CA -0.849 61.542 62.300 0.151 0.000 0.861 4 V CB 1.314 33.139 31.823 0.002 0.000 0.985 4 V HN 0.620 nan 8.190 nan 0.000 0.436 5 K N 4.386 125.005 120.400 0.365 0.000 2.375 5 K HA 0.629 4.949 4.320 -0.001 0.000 0.249 5 K C -1.208 175.619 176.600 0.377 0.000 0.942 5 K CA -0.651 55.850 56.287 0.356 0.000 0.806 5 K CB 3.146 35.762 32.500 0.192 0.000 1.227 5 K HN 0.577 nan 8.250 nan 0.000 0.430 6 L N 3.598 124.885 121.223 0.107 0.000 2.333 6 L HA 0.521 4.860 4.340 -0.001 0.000 0.280 6 L C -0.862 175.927 176.870 -0.135 0.000 1.004 6 L CA -0.796 53.952 54.840 -0.153 0.000 0.820 6 L CB 0.862 42.491 42.059 -0.717 0.000 1.247 6 L HN 0.545 nan 8.230 nan 0.000 0.416 7 I N 5.013 125.502 120.570 -0.134 0.000 2.315 7 I HA 0.642 4.812 4.170 -0.001 0.000 0.291 7 I C 0.548 176.590 176.117 -0.124 0.000 1.006 7 I CA -0.227 61.011 61.300 -0.102 0.000 1.265 7 I CB 1.220 39.176 38.000 -0.074 0.000 1.387 7 I HN 0.741 nan 8.210 nan 0.000 0.475 8 G N 3.296 112.056 108.800 -0.065 0.000 2.495 8 G HA2 0.574 4.534 3.960 -0.001 0.000 0.294 8 G HA3 0.574 4.534 3.960 -0.001 0.000 0.294 8 G C -1.423 173.472 174.900 -0.009 0.000 1.397 8 G CA -0.391 44.720 45.100 0.019 0.000 0.790 8 G HN 0.535 nan 8.290 nan 0.000 0.486 9 T N -0.857 113.708 114.554 0.019 0.000 2.893 9 T HA 0.365 4.715 4.350 -0.001 0.000 0.337 9 T C 0.158 174.826 174.700 -0.053 0.000 1.587 9 T CA -0.584 61.459 62.100 -0.095 0.000 1.066 9 T CB 1.198 69.923 68.868 -0.238 0.000 1.414 9 T HN 0.421 nan 8.240 nan 0.000 0.488 10 L N 2.256 123.437 121.223 -0.070 0.000 2.465 10 L HA 0.119 4.459 4.340 -0.001 0.000 0.224 10 L C 1.847 178.652 176.870 -0.109 0.000 1.145 10 L CA 1.236 56.045 54.840 -0.050 0.000 0.834 10 L CB -0.999 41.028 42.059 -0.054 0.000 0.944 10 L HN 0.733 nan 8.230 nan 0.000 0.451 11 D N -0.515 119.763 120.400 -0.203 0.000 2.218 11 D HA -0.226 4.414 4.640 -0.001 0.000 0.204 11 D C 2.040 178.094 176.300 -0.410 0.000 0.976 11 D CA 1.083 54.895 54.000 -0.314 0.000 0.853 11 D CB -0.060 40.574 40.800 -0.275 0.000 0.939 11 D HN 0.368 nan 8.370 nan 0.000 0.481 12 Y N 1.171 121.383 120.300 -0.146 0.000 2.315 12 Y HA -0.144 4.405 4.550 -0.001 0.000 0.288 12 Y C 2.683 178.481 175.900 -0.170 0.000 1.154 12 Y CA 0.874 58.924 58.100 -0.082 0.000 1.229 12 Y CB -0.429 38.026 38.460 -0.008 0.000 0.980 12 Y HN 0.023 nan 8.280 nan 0.000 0.540 13 G N -0.257 108.517 108.800 -0.044 0.000 2.479 13 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.220 13 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.220 13 G C 1.663 176.464 174.900 -0.164 0.000 1.115 13 G CA 0.680 45.738 45.100 -0.071 0.000 0.757 13 G HN 0.161 nan 8.290 nan 0.000 0.560 14 K N -0.165 119.991 120.400 -0.408 0.000 2.374 14 K HA 0.156 4.476 4.320 -0.001 0.000 0.196 14 K C -0.327 176.027 176.600 -0.410 0.000 1.023 14 K CA -0.101 55.904 56.287 -0.471 0.000 1.103 14 K CB 0.317 32.451 32.500 -0.609 0.000 0.848 14 K HN 0.583 nan 8.250 nan 0.000 0.528 15 Y N 1.227 121.556 120.300 0.049 0.000 2.525 15 Y HA 0.284 4.833 4.550 -0.001 0.000 0.365 15 Y C 0.291 176.240 175.900 0.081 0.000 0.929 15 Y CA -1.046 57.090 58.100 0.061 0.000 1.196 15 Y CB 0.525 39.025 38.460 0.067 0.000 1.232 15 Y HN -0.317 nan 8.280 nan 0.000 0.613 16 R N -0.124 120.476 120.500 0.168 0.000 2.528 16 R HA 0.235 4.574 4.340 -0.001 0.000 0.271 16 R C -0.601 175.801 176.300 0.171 0.000 1.056 16 R CA -0.768 55.446 56.100 0.189 0.000 1.117 16 R CB 0.720 31.095 30.300 0.124 0.000 1.085 16 R HN 0.278 nan 8.270 nan 0.000 0.530 17 Y N 1.838 122.115 120.300 -0.039 0.000 2.330 17 Y HA 0.141 4.690 4.550 -0.001 0.000 0.341 17 Y C -1.212 174.654 175.900 -0.058 0.000 1.278 17 Y CA -1.482 56.529 58.100 -0.149 0.000 1.453 17 Y CB -0.339 37.847 38.460 -0.455 0.000 1.342 17 Y HN 0.432 nan 8.280 nan 0.000 0.590 18 P HA 0.043 nan 4.420 nan 0.000 0.275 18 P C -0.174 177.211 177.300 0.143 0.000 1.266 18 P CA -0.329 62.826 63.100 0.092 0.000 0.793 18 P CB 1.180 32.917 31.700 0.062 0.000 1.074 19 K N 0.848 121.321 120.400 0.122 0.000 2.584 19 K HA -0.398 3.922 4.320 -0.001 0.000 0.159 19 K C 1.393 178.087 176.600 0.156 0.000 0.671 19 K CA 2.435 58.797 56.287 0.126 0.000 0.850 19 K CB -1.984 30.591 32.500 0.126 0.000 0.276 19 K HN 0.213 nan 8.250 nan 0.000 1.055 20 N N 0.603 119.418 118.700 0.192 0.000 2.258 20 N HA -0.131 4.608 4.740 -0.001 0.000 0.187 20 N C 0.206 175.867 175.510 0.251 0.000 1.012 20 N CA 1.245 54.435 53.050 0.232 0.000 0.870 20 N CB -0.454 38.220 38.487 0.312 0.000 0.977 20 N HN 0.435 nan 8.380 nan 0.000 0.434 21 H N -0.512 118.614 119.070 0.093 0.000 3.001 21 H HA 0.005 4.561 4.556 -0.001 0.000 0.334 21 H C -1.533 173.725 175.328 -0.116 0.000 1.034 21 H CA -0.976 54.986 56.048 -0.142 0.000 1.420 21 H CB 1.027 30.651 29.762 -0.231 0.000 1.405 21 H HN 0.098 nan 8.280 nan 0.000 0.593 22 P HA -0.142 nan 4.420 nan 0.000 0.221 22 P C 0.561 177.920 177.300 0.099 0.000 1.145 22 P CA 1.194 64.243 63.100 -0.085 0.000 0.795 22 P CB 0.264 31.787 31.700 -0.295 0.000 0.775 23 L N -0.727 120.541 121.223 0.075 0.000 2.653 23 L HA 0.128 4.468 4.340 -0.001 0.000 0.232 23 L C 2.144 179.028 176.870 0.023 0.000 1.169 23 L CA 0.085 54.858 54.840 -0.112 0.000 0.951 23 L CB -0.421 41.160 42.059 -0.796 0.000 1.181 23 L HN -0.028 nan 8.230 nan 0.000 0.460 24 K N 2.134 122.605 120.400 0.118 0.000 2.097 24 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 24 K C 1.049 177.711 176.600 0.103 0.000 1.049 24 K CA 0.653 57.023 56.287 0.139 0.000 0.933 24 K CB -0.052 32.534 32.500 0.144 0.000 0.717 24 K HN 0.437 nan 8.250 nan 0.000 0.442 25 I N 0.710 121.330 120.570 0.083 0.000 2.938 25 I HA 0.165 4.335 4.170 -0.001 0.000 0.285 25 I C -2.425 173.699 176.117 0.011 0.000 1.182 25 I CA -2.206 59.122 61.300 0.046 0.000 1.388 25 I CB 0.126 38.128 38.000 0.003 0.000 1.390 25 I HN -0.122 nan 8.210 nan 0.000 0.600 26 P HA 0.329 nan 4.420 nan 0.000 0.275 26 P C -0.645 176.634 177.300 -0.036 0.000 1.228 26 P CA -0.297 62.804 63.100 0.001 0.000 0.786 26 P CB 1.083 32.787 31.700 0.007 0.000 0.927 27 R N 1.001 121.488 120.500 -0.022 0.000 4.480 27 R HA 0.143 4.482 4.340 -0.001 0.000 0.131 27 R C 1.632 177.959 176.300 0.046 0.000 1.015 27 R CA -0.020 56.062 56.100 -0.030 0.000 0.941 27 R CB -0.675 29.588 30.300 -0.062 0.000 1.426 27 R HN 0.097 nan 8.270 nan 0.000 0.435 28 V N 2.263 122.172 119.914 -0.009 0.000 2.453 28 V HA -0.206 3.914 4.120 -0.001 0.000 0.247 28 V C 2.398 178.508 176.094 0.026 0.000 1.048 28 V CA 2.321 64.594 62.300 -0.044 0.000 1.049 28 V CB -0.271 31.377 31.823 -0.291 0.000 0.672 28 V HN 0.515 nan 8.190 nan 0.000 0.457 29 S N 0.284 116.024 115.700 0.066 0.000 2.402 29 S HA -0.129 4.340 4.470 -0.001 0.000 0.229 29 S C 2.059 176.686 174.600 0.044 0.000 1.021 29 S CA 1.154 59.392 58.200 0.064 0.000 0.974 29 S CB -0.450 62.784 63.200 0.057 0.000 0.800 29 S HN 0.400 nan 8.310 nan 0.000 0.484 30 L N 1.154 122.400 121.223 0.040 0.000 2.093 30 L HA 0.156 4.495 4.340 -0.001 0.000 0.208 30 L C 2.240 179.164 176.870 0.091 0.000 1.085 30 L CA 1.478 56.345 54.840 0.045 0.000 0.755 30 L CB -1.133 40.924 42.059 -0.004 0.000 0.904 30 L HN 0.433 nan 8.230 nan 0.000 0.435 31 L N -0.525 120.755 121.223 0.095 0.000 2.017 31 L HA -0.267 4.073 4.340 -0.001 0.000 0.208 31 L C 2.694 179.635 176.870 0.120 0.000 1.073 31 L CA 1.403 56.334 54.840 0.152 0.000 0.745 31 L CB -0.188 41.974 42.059 0.173 0.000 0.894 31 L HN 0.295 nan 8.230 nan 0.000 0.432 32 L N -0.636 120.608 121.223 0.035 0.000 2.012 32 L HA -0.262 4.077 4.340 -0.001 0.000 0.210 32 L C 2.821 179.702 176.870 0.019 0.000 1.073 32 L CA 1.418 56.248 54.840 -0.016 0.000 0.748 32 L CB -0.546 41.493 42.059 -0.034 0.000 0.891 32 L HN 0.279 nan 8.230 nan 0.000 0.431 33 R N -1.068 119.462 120.500 0.051 0.000 2.115 33 R HA -0.174 4.165 4.340 -0.001 0.000 0.230 33 R C 2.245 178.594 176.300 0.081 0.000 1.111 33 R CA 1.404 57.534 56.100 0.050 0.000 0.976 33 R CB -0.383 29.949 30.300 0.053 0.000 0.870 33 R HN 0.217 nan 8.270 nan 0.000 0.445 34 F N 1.987 121.928 119.950 -0.015 0.000 2.113 34 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 34 F C 1.945 177.748 175.800 0.005 0.000 1.103 34 F CA 1.463 59.458 58.000 -0.008 0.000 1.248 34 F CB 0.047 39.046 39.000 -0.001 0.000 0.999 34 F HN -0.232 nan 8.300 nan 0.000 0.475 35 K N -0.303 120.137 120.400 0.067 0.000 2.211 35 K HA -0.192 4.127 4.320 -0.001 0.000 0.203 35 K C 1.697 178.253 176.600 -0.074 0.000 1.050 35 K CA 1.480 57.755 56.287 -0.021 0.000 0.945 35 K CB -0.323 32.188 32.500 0.018 0.000 0.732 35 K HN 0.291 nan 8.250 nan 0.000 0.451 36 D N 0.696 121.058 120.400 -0.064 0.000 2.103 36 D HA -0.088 4.552 4.640 -0.001 0.000 0.199 36 D C 1.774 178.021 176.300 -0.089 0.000 0.978 36 D CA 1.295 55.261 54.000 -0.056 0.000 0.829 36 D CB 0.027 40.804 40.800 -0.038 0.000 0.981 36 D HN 0.131 nan 8.370 nan 0.000 0.464 37 A N 0.214 122.956 122.820 -0.130 0.000 1.978 37 A HA -0.138 4.182 4.320 -0.001 0.000 0.220 37 A C 2.076 179.537 177.584 -0.206 0.000 1.170 37 A CA 1.353 53.297 52.037 -0.156 0.000 0.636 37 A CB -0.497 18.401 19.000 -0.170 0.000 0.810 37 A HN 0.296 nan 8.150 nan 0.000 0.448 38 M N -0.392 119.028 119.600 -0.299 0.000 2.561 38 M HA 0.057 4.537 4.480 -0.001 0.000 0.238 38 M C -0.112 176.120 176.300 -0.113 0.000 1.131 38 M CA 0.214 55.359 55.300 -0.259 0.000 1.046 38 M CB -0.941 31.431 32.600 -0.380 0.000 1.532 38 M HN 0.496 nan 8.290 nan 0.000 0.497 39 N N 1.243 119.897 118.700 -0.077 0.000 2.740 39 N HA -0.180 4.560 4.740 -0.001 0.000 0.248 39 N C 0.058 175.583 175.510 0.025 0.000 1.062 39 N CA 0.512 53.550 53.050 -0.020 0.000 0.704 39 N CB -1.811 36.665 38.487 -0.018 0.000 0.968 39 N HN 0.433 nan 8.380 nan 0.000 0.547 40 L N -0.774 120.482 121.223 0.054 0.000 2.769 40 L HA 0.387 4.727 4.340 -0.001 0.000 0.240 40 L C 0.195 177.251 176.870 0.309 0.000 1.163 40 L CA -0.185 54.753 54.840 0.163 0.000 0.962 40 L CB 0.337 42.515 42.059 0.197 0.000 1.258 40 L HN 0.163 nan 8.230 nan 0.000 0.513 41 I N -1.050 119.636 120.570 0.195 0.000 2.775 41 I HA 0.415 4.585 4.170 -0.001 0.000 0.295 41 I C -1.614 174.574 176.117 0.119 0.000 1.287 41 I CA -0.360 61.072 61.300 0.220 0.000 1.029 41 I CB 2.324 40.341 38.000 0.029 0.000 1.282 41 I HN -0.137 nan 8.210 nan 0.000 0.426 42 D N 5.724 126.207 120.400 0.139 0.000 2.269 42 D HA 0.326 4.965 4.640 -0.001 0.000 0.244 42 D C 0.537 176.875 176.300 0.062 0.000 0.992 42 D CA -0.393 53.657 54.000 0.084 0.000 0.894 42 D CB 1.853 42.706 40.800 0.088 0.000 1.248 42 D HN 0.565 nan 8.370 nan 0.000 0.468 43 E N 0.576 120.796 120.200 0.034 0.000 2.114 43 E HA -0.224 4.125 4.350 -0.001 0.000 0.199 43 E C 0.977 177.595 176.600 0.030 0.000 1.008 43 E CA 1.283 57.694 56.400 0.019 0.000 0.810 43 E CB 0.098 29.804 29.700 0.011 0.000 0.739 43 E HN 0.294 nan 8.360 nan 0.000 0.456 44 K N 0.426 120.854 120.400 0.046 0.000 2.555 44 K HA -0.076 4.243 4.320 -0.001 0.000 0.193 44 K C 1.376 178.023 176.600 0.079 0.000 1.032 44 K CA 0.539 56.857 56.287 0.052 0.000 1.004 44 K CB 0.122 32.651 32.500 0.048 0.000 0.804 44 K HN 0.183 nan 8.250 nan 0.000 0.496 45 E N 0.296 120.561 120.200 0.107 0.000 2.452 45 E HA 0.011 4.361 4.350 -0.001 0.000 0.197 45 E C -0.283 176.379 176.600 0.103 0.000 1.022 45 E CA -0.136 56.371 56.400 0.179 0.000 0.890 45 E CB 0.408 30.311 29.700 0.338 0.000 0.918 45 E HN 0.015 nan 8.360 nan 0.000 0.496 46 L N 1.863 123.102 121.223 0.026 0.000 2.275 46 L HA 0.268 4.608 4.340 -0.001 0.000 0.288 46 L C -0.894 175.966 176.870 -0.017 0.000 1.046 46 L CA -0.323 54.495 54.840 -0.036 0.000 0.805 46 L CB 0.786 42.804 42.059 -0.068 0.000 1.193 46 L HN -0.134 nan 8.230 nan 0.000 0.426 47 I N 5.021 125.577 120.570 -0.025 0.000 2.378 47 I HA 0.291 4.461 4.170 -0.001 0.000 0.291 47 I C 0.140 176.236 176.117 -0.036 0.000 0.992 47 I CA -0.624 60.666 61.300 -0.016 0.000 1.154 47 I CB 1.463 39.463 38.000 -0.001 0.000 1.315 47 I HN 0.667 nan 8.210 nan 0.000 0.448 48 K N 4.636 125.013 120.400 -0.037 0.000 2.379 48 K HA 0.181 4.500 4.320 -0.001 0.000 0.284 48 K C 0.060 176.626 176.600 -0.056 0.000 1.044 48 K CA -0.139 56.116 56.287 -0.053 0.000 0.974 48 K CB 0.647 33.115 32.500 -0.053 0.000 0.962 48 K HN 0.604 nan 8.250 nan 0.000 0.474 49 S N 3.458 119.115 115.700 -0.071 0.000 2.560 49 S HA 0.040 4.510 4.470 -0.001 0.000 0.284 49 S C -0.031 174.520 174.600 -0.083 0.000 1.327 49 S CA -0.314 57.846 58.200 -0.067 0.000 1.055 49 S CB 0.410 63.560 63.200 -0.083 0.000 0.868 49 S HN 0.702 nan 8.310 nan 0.000 0.506 50 R N 1.396 121.859 120.500 -0.062 0.000 2.803 50 R HA 0.657 4.996 4.340 -0.001 0.000 0.276 50 R C -3.475 172.786 176.300 -0.065 0.000 0.978 50 R CA -2.428 53.636 56.100 -0.061 0.000 0.939 50 R CB 0.478 30.753 30.300 -0.041 0.000 1.179 50 R HN 0.228 nan 8.270 nan 0.000 0.472 51 P HA 0.073 nan 4.420 nan 0.000 0.271 51 P C -0.764 176.496 177.300 -0.066 0.000 1.218 51 P CA -0.150 62.895 63.100 -0.092 0.000 0.780 51 P CB 0.952 32.597 31.700 -0.092 0.000 0.901 52 A N 2.149 124.921 122.820 -0.079 0.000 2.425 52 A HA 0.431 4.750 4.320 -0.001 0.000 0.249 52 A C 0.690 178.270 177.584 -0.005 0.000 1.084 52 A CA 0.076 52.092 52.037 -0.036 0.000 0.781 52 A CB -0.563 18.419 19.000 -0.029 0.000 1.019 52 A HN 0.624 nan 8.150 nan 0.000 0.490 53 T N -0.287 114.286 114.554 0.031 0.000 2.849 53 T HA 0.299 4.649 4.350 -0.001 0.000 0.284 53 T C 1.030 175.779 174.700 0.083 0.000 1.004 53 T CA -0.074 62.059 62.100 0.054 0.000 1.021 53 T CB 0.828 69.730 68.868 0.058 0.000 1.013 53 T HN 0.595 nan 8.240 nan 0.000 0.527 54 K N 0.486 120.940 120.400 0.091 0.000 2.103 54 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 54 K C 2.202 178.864 176.600 0.104 0.000 1.048 54 K CA 2.036 58.386 56.287 0.104 0.000 0.930 54 K CB -0.518 32.028 32.500 0.077 0.000 0.716 54 K HN 0.856 nan 8.250 nan 0.000 0.444 55 E N 0.264 120.520 120.200 0.093 0.000 2.077 55 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 55 E C 1.602 178.280 176.600 0.130 0.000 0.989 55 E CA 1.490 57.950 56.400 0.101 0.000 0.800 55 E CB -0.008 29.745 29.700 0.089 0.000 0.746 55 E HN 0.468 nan 8.360 nan 0.000 0.452 56 E N 0.362 120.642 120.200 0.134 0.000 2.106 56 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 56 E C 2.283 178.992 176.600 0.181 0.000 0.984 56 E CA 0.972 57.469 56.400 0.162 0.000 0.806 56 E CB -0.054 29.718 29.700 0.120 0.000 0.750 56 E HN 0.339 nan 8.360 nan 0.000 0.458 57 L N 0.609 121.934 121.223 0.171 0.000 2.083 57 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 57 L C 2.220 179.249 176.870 0.264 0.000 1.083 57 L CA 0.876 55.856 54.840 0.233 0.000 0.752 57 L CB -0.300 41.880 42.059 0.201 0.000 0.899 57 L HN 0.179 nan 8.230 nan 0.000 0.433 58 L N -0.384 120.954 121.223 0.191 0.000 2.610 58 L HA -0.102 4.238 4.340 -0.001 0.000 0.232 58 L C 2.163 179.126 176.870 0.156 0.000 1.149 58 L CA 0.122 55.057 54.840 0.159 0.000 0.872 58 L CB -0.275 41.852 42.059 0.114 0.000 0.992 58 L HN 0.312 nan 8.230 nan 0.000 0.447 59 L N -1.386 119.954 121.223 0.195 0.000 2.201 59 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 59 L C 2.064 179.088 176.870 0.256 0.000 1.105 59 L CA 1.315 56.279 54.840 0.205 0.000 0.775 59 L CB -0.187 42.011 42.059 0.233 0.000 0.913 59 L HN 0.312 nan 8.230 nan 0.000 0.440 60 F N -1.612 118.373 119.950 0.059 0.000 2.421 60 F HA 0.230 4.757 4.527 -0.001 0.000 0.270 60 F C 1.145 176.885 175.800 -0.100 0.000 0.894 60 F CA -0.501 57.463 58.000 -0.061 0.000 1.128 60 F CB 0.108 39.007 39.000 -0.168 0.000 1.011 60 F HN -0.115 nan 8.300 nan 0.000 0.788 61 H N 0.693 119.733 119.070 -0.050 0.000 2.615 61 H HA 0.381 4.937 4.556 -0.001 0.000 0.363 61 H C 0.327 175.641 175.328 -0.024 0.000 1.148 61 H CA 0.492 56.477 56.048 -0.105 0.000 1.401 61 H CB 0.768 30.640 29.762 0.183 0.000 1.461 61 H HN 0.148 nan 8.280 nan 0.000 0.588 62 T N -0.838 113.801 114.554 0.143 0.000 2.904 62 T HA 0.090 4.439 4.350 -0.001 0.000 0.290 62 T C 1.125 175.905 174.700 0.133 0.000 1.018 62 T CA -0.895 61.269 62.100 0.107 0.000 1.075 62 T CB 1.227 70.148 68.868 0.090 0.000 0.986 62 T HN 0.671 nan 8.240 nan 0.000 0.523 63 E N 1.052 121.300 120.200 0.080 0.000 2.085 63 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 63 E C 1.855 178.462 176.600 0.012 0.000 0.994 63 E CA 1.676 58.101 56.400 0.042 0.000 0.801 63 E CB -0.049 29.667 29.700 0.028 0.000 0.743 63 E HN 0.885 nan 8.360 nan 0.000 0.453 64 D N 0.282 120.714 120.400 0.052 0.000 2.117 64 D HA -0.236 4.403 4.640 -0.001 0.000 0.197 64 D C 1.964 178.213 176.300 -0.085 0.000 0.987 64 D CA 1.117 55.143 54.000 0.044 0.000 0.829 64 D CB -0.821 40.079 40.800 0.166 0.000 0.961 64 D HN 0.250 nan 8.370 nan 0.000 0.460 65 Y N 1.403 121.596 120.300 -0.178 0.000 2.163 65 Y HA -0.084 4.465 4.550 -0.001 0.000 0.288 65 Y C 2.287 177.996 175.900 -0.318 0.000 1.136 65 Y CA 1.003 58.849 58.100 -0.424 0.000 1.147 65 Y CB -0.345 38.060 38.460 -0.091 0.000 0.987 65 Y HN -0.164 nan 8.280 nan 0.000 0.509 66 I N 0.876 121.251 120.570 -0.325 0.000 2.179 66 I HA -0.324 3.846 4.170 -0.001 0.000 0.242 66 I C 1.849 177.725 176.117 -0.401 0.000 1.088 66 I CA 1.439 62.527 61.300 -0.354 0.000 1.357 66 I CB -1.443 36.505 38.000 -0.087 0.000 1.051 66 I HN 0.332 nan 8.210 nan 0.000 0.409 67 N N 0.561 119.082 118.700 -0.298 0.000 2.223 67 N HA -0.130 4.610 4.740 -0.001 0.000 0.185 67 N C 1.805 177.109 175.510 -0.344 0.000 1.016 67 N CA 1.550 54.422 53.050 -0.296 0.000 0.863 67 N CB -0.520 37.860 38.487 -0.178 0.000 0.983 67 N HN 0.357 nan 8.380 nan 0.000 0.429 68 T N 1.579 115.898 114.554 -0.392 0.000 2.821 68 T HA 0.049 4.399 4.350 -0.001 0.000 0.267 68 T C 2.109 176.578 174.700 -0.385 0.000 1.046 68 T CA 0.503 62.378 62.100 -0.375 0.000 1.139 68 T CB -0.123 68.419 68.868 -0.543 0.000 0.871 68 T HN 0.142 nan 8.240 nan 0.000 0.454 69 L N 0.303 121.225 121.223 -0.501 0.000 2.046 69 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 69 L C 2.668 179.260 176.870 -0.463 0.000 1.077 69 L CA 1.297 55.882 54.840 -0.425 0.000 0.747 69 L CB -0.566 41.260 42.059 -0.388 0.000 0.896 69 L HN 0.312 nan 8.230 nan 0.000 0.432 70 M N -0.746 118.443 119.600 -0.685 0.000 2.132 70 M HA -0.204 4.275 4.480 -0.001 0.000 0.263 70 M C 2.221 178.265 176.300 -0.427 0.000 1.065 70 M CA 1.586 56.418 55.300 -0.780 0.000 1.122 70 M CB -0.344 31.710 32.600 -0.909 0.000 1.365 70 M HN 0.124 nan 8.290 nan 0.000 0.411 71 E N 0.870 120.871 120.200 -0.333 0.000 2.046 71 E HA -0.092 4.257 4.350 -0.001 0.000 0.190 71 E C 1.924 178.406 176.600 -0.196 0.000 0.982 71 E CA 1.682 57.949 56.400 -0.221 0.000 0.800 71 E CB -0.132 29.465 29.700 -0.172 0.000 0.756 71 E HN 0.372 nan 8.360 nan 0.000 0.449 72 A N 0.849 123.545 122.820 -0.207 0.000 1.908 72 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 72 A C 2.240 179.683 177.584 -0.236 0.000 1.181 72 A CA 1.925 53.855 52.037 -0.179 0.000 0.627 72 A CB -0.768 18.138 19.000 -0.157 0.000 0.818 72 A HN 0.476 nan 8.150 nan 0.000 0.445 73 E N 0.080 120.099 120.200 -0.303 0.000 2.028 73 E HA -0.249 4.100 4.350 -0.001 0.000 0.191 73 E C 2.297 178.662 176.600 -0.393 0.000 0.988 73 E CA 1.366 57.515 56.400 -0.419 0.000 0.799 73 E CB -0.196 29.270 29.700 -0.390 0.000 0.755 73 E HN 0.740 nan 8.360 nan 0.000 0.447 74 R N -0.290 120.078 120.500 -0.221 0.000 2.148 74 R HA -0.020 4.320 4.340 -0.001 0.000 0.223 74 R C 1.953 178.213 176.300 -0.066 0.000 1.088 74 R CA 1.428 57.477 56.100 -0.085 0.000 0.985 74 R CB -0.483 29.782 30.300 -0.059 0.000 0.880 74 R HN 0.159 nan 8.270 nan 0.000 0.451 75 C N 0.561 119.799 119.300 -0.103 0.000 2.697 75 C HA 0.186 4.645 4.460 -0.001 0.000 0.267 75 C C 0.349 175.294 174.990 -0.075 0.000 1.278 75 C CA -0.466 58.511 59.018 -0.068 0.000 1.708 75 C CB -0.679 27.021 27.740 -0.067 0.000 1.860 75 C HN 0.637 nan 8.230 nan 0.000 0.589 76 Q N 0.225 119.946 119.800 -0.132 0.000 2.454 76 Q HA -0.208 4.131 4.340 -0.001 0.000 0.341 76 Q C -0.405 175.543 176.000 -0.088 0.000 1.437 76 Q CA 0.822 56.540 55.803 -0.141 0.000 0.935 76 Q CB -1.737 26.952 28.738 -0.081 0.000 1.164 76 Q HN 0.883 nan 8.270 nan 0.000 0.373 77 C N -3.326 115.920 119.300 -0.090 0.000 3.321 77 C HA 0.871 5.331 4.460 -0.001 0.000 0.329 77 C C -0.314 174.652 174.990 -0.039 0.000 1.394 77 C CA -0.747 58.242 59.018 -0.049 0.000 1.291 77 C CB 1.514 29.232 27.740 -0.036 0.000 1.606 77 C HN 0.264 nan 8.230 nan 0.000 0.463 78 V N 2.661 122.571 119.914 -0.006 0.000 2.294 78 V HA 0.412 4.532 4.120 -0.001 0.000 0.272 78 V C -2.044 174.066 176.094 0.027 0.000 1.027 78 V CA -0.663 61.650 62.300 0.022 0.000 0.823 78 V CB 0.628 32.477 31.823 0.044 0.000 1.030 78 V HN 0.865 nan 8.190 nan 0.000 0.457 79 P HA 0.108 nan 4.420 nan 0.000 0.266 79 P C -0.141 177.191 177.300 0.054 0.000 1.195 79 P CA -0.406 62.714 63.100 0.032 0.000 0.768 79 P CB 0.355 32.074 31.700 0.032 0.000 0.838 80 K N 1.734 122.158 120.400 0.040 0.000 2.491 80 K HA 0.178 4.498 4.320 -0.001 0.000 0.279 80 K C 1.011 177.641 176.600 0.050 0.000 1.026 80 K CA 0.284 56.593 56.287 0.038 0.000 1.070 80 K CB -0.835 31.680 32.500 0.025 0.000 0.887 80 K HN 0.749 nan 8.250 nan 0.000 0.481 81 G N 2.018 110.843 108.800 0.042 0.000 2.205 81 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.261 81 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.261 81 G C 0.927 175.851 174.900 0.041 0.000 0.980 81 G CA 0.370 45.486 45.100 0.027 0.000 0.632 81 G HN 0.879 nan 8.290 nan 0.000 0.533 82 A N -0.295 122.598 122.820 0.121 0.000 2.067 82 A HA 0.321 4.641 4.320 -0.001 0.000 0.217 82 A C 2.212 179.912 177.584 0.193 0.000 1.156 82 A CA 2.010 54.197 52.037 0.249 0.000 0.683 82 A CB -0.314 18.874 19.000 0.314 0.000 0.808 82 A HN 0.309 nan 8.150 nan 0.000 0.455 83 R N 1.048 121.621 120.500 0.121 0.000 2.066 83 R HA -0.137 4.203 4.340 -0.001 0.000 0.232 83 R C 2.056 178.403 176.300 0.080 0.000 1.131 83 R CA 1.965 58.132 56.100 0.112 0.000 0.955 83 R CB -0.441 29.909 30.300 0.084 0.000 0.851 83 R HN 0.785 nan 8.270 nan 0.000 0.432 84 E N 0.076 120.295 120.200 0.033 0.000 2.046 84 E HA -0.196 4.153 4.350 -0.001 0.000 0.190 84 E C 1.875 178.437 176.600 -0.063 0.000 0.982 84 E CA 1.135 57.530 56.400 -0.008 0.000 0.800 84 E CB -0.373 29.313 29.700 -0.023 0.000 0.756 84 E HN 0.091 nan 8.360 nan 0.000 0.449 85 K N 0.296 120.606 120.400 -0.151 0.000 2.062 85 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 85 K C 1.193 177.540 176.600 -0.421 0.000 1.051 85 K CA 1.146 57.203 56.287 -0.384 0.000 0.941 85 K CB -0.156 31.937 32.500 -0.677 0.000 0.719 85 K HN 0.154 nan 8.250 nan 0.000 0.440 86 Y N -0.102 120.257 120.300 0.098 0.000 2.481 86 Y HA 0.334 4.884 4.550 -0.000 0.000 0.247 86 Y C -0.000 176.001 175.900 0.170 0.000 1.151 86 Y CA -0.219 57.971 58.100 0.151 0.000 1.238 86 Y CB -0.123 38.518 38.460 0.302 0.000 1.179 86 Y HN 0.184 nan 8.280 nan 0.000 0.524 87 N N 0.650 119.493 118.700 0.239 0.000 2.747 87 N HA -0.169 4.570 4.740 -0.001 0.000 0.249 87 N C -0.928 174.724 175.510 0.238 0.000 1.107 87 N CA -0.165 53.007 53.050 0.203 0.000 0.707 87 N CB -0.461 38.141 38.487 0.192 0.000 1.054 87 N HN 0.010 nan 8.380 nan 0.000 0.555 88 I N 0.138 120.871 120.570 0.272 0.000 2.437 88 I HA 0.370 4.540 4.170 -0.001 0.000 0.298 88 I C 1.744 177.975 176.117 0.189 0.000 0.984 88 I CA 1.013 62.472 61.300 0.265 0.000 1.214 88 I CB 0.977 39.142 38.000 0.275 0.000 1.365 88 I HN 0.346 nan 8.210 nan 0.000 0.469 89 G N 4.252 113.156 108.800 0.173 0.000 2.307 89 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.210 89 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.210 89 G C 0.601 175.580 174.900 0.132 0.000 1.005 89 G CA -0.154 45.022 45.100 0.125 0.000 0.634 89 G HN 0.966 nan 8.290 nan 0.000 0.496 90 G N -0.914 107.979 108.800 0.155 0.000 2.588 90 G HA2 0.428 4.387 3.960 -0.001 0.000 0.278 90 G HA3 0.428 4.387 3.960 -0.001 0.000 0.278 90 G C 0.668 175.698 174.900 0.216 0.000 1.307 90 G CA 0.452 45.658 45.100 0.178 0.000 1.016 90 G HN 0.698 nan 8.290 nan 0.000 0.503 91 Y N -0.579 119.802 120.300 0.135 0.000 2.207 91 Y HA -0.213 4.336 4.550 -0.001 0.000 0.287 91 Y C 2.635 178.675 175.900 0.233 0.000 1.156 91 Y CA 2.712 60.904 58.100 0.154 0.000 1.182 91 Y CB -0.077 38.449 38.460 0.109 0.000 0.979 91 Y HN 0.742 nan 8.280 nan 0.000 0.521 92 E N 0.101 120.409 120.200 0.181 0.000 2.017 92 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 92 E C 0.000 176.761 176.600 0.268 0.000 0.997 92 E CA 1.390 57.919 56.400 0.214 0.000 0.804 92 E CB -0.147 29.704 29.700 0.251 0.000 0.757 92 E HN 0.441 nan 8.360 nan 0.000 0.448 93 N N 1.734 120.542 118.700 0.179 0.000 2.918 93 N HA 0.280 5.020 4.740 -0.001 0.000 0.270 93 N C -2.662 173.001 175.510 0.255 0.000 1.536 93 N CA -1.171 51.946 53.050 0.111 0.000 0.877 93 N CB 1.521 39.987 38.487 -0.036 0.000 1.190 93 N HN 0.124 nan 8.380 nan 0.000 0.492 94 P HA 0.068 nan 4.420 nan 0.000 0.272 94 P C 0.264 177.596 177.300 0.054 0.000 1.240 94 P CA -0.342 62.825 63.100 0.111 0.000 0.791 94 P CB 1.005 32.726 31.700 0.035 0.000 0.978 95 V N 1.604 121.507 119.914 -0.018 0.000 2.508 95 V HA 0.412 4.532 4.120 -0.001 0.000 0.281 95 V C 0.603 176.572 176.094 -0.207 0.000 1.041 95 V CA 0.960 63.183 62.300 -0.128 0.000 1.016 95 V CB -0.033 31.727 31.823 -0.104 0.000 0.984 95 V HN 0.887 nan 8.190 nan 0.000 0.478 96 S N 3.907 119.399 115.700 -0.348 0.000 2.636 96 S HA 0.400 4.870 4.470 -0.001 0.000 0.266 96 S C -0.360 173.964 174.600 -0.461 0.000 1.147 96 S CA -0.679 57.317 58.200 -0.341 0.000 0.815 96 S CB 0.612 63.636 63.200 -0.293 0.000 1.119 96 S HN 0.328 nan 8.310 nan 0.000 0.470 97 Y N 0.680 120.878 120.300 -0.171 0.000 2.578 97 Y HA 0.347 4.897 4.550 -0.000 0.000 0.297 97 Y C 2.318 178.052 175.900 -0.276 0.000 1.176 97 Y CA 0.644 58.633 58.100 -0.186 0.000 1.315 97 Y CB -0.305 38.122 38.460 -0.055 0.000 1.031 97 Y HN 0.838 nan 8.280 nan 0.000 0.524 98 A N 0.297 122.982 122.820 -0.225 0.000 2.072 98 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 98 A C 2.261 179.565 177.584 -0.467 0.000 1.156 98 A CA 0.848 52.730 52.037 -0.258 0.000 0.701 98 A CB -0.640 18.110 19.000 -0.417 0.000 0.816 98 A HN 0.570 nan 8.150 nan 0.000 0.458 99 M N -3.079 116.070 119.600 -0.751 0.000 2.213 99 M HA -0.003 4.477 4.480 -0.001 0.000 0.263 99 M C 1.746 177.682 176.300 -0.606 0.000 1.062 99 M CA 2.223 56.772 55.300 -1.252 0.000 1.105 99 M CB -0.306 31.535 32.600 -1.265 0.000 1.385 99 M HN 0.290 nan 8.290 nan 0.000 0.417 100 F N 0.364 120.017 119.950 -0.496 0.000 2.421 100 F HA 0.243 4.769 4.527 -0.001 0.000 0.270 100 F C 1.923 177.559 175.800 -0.273 0.000 0.894 100 F CA 0.901 58.695 58.000 -0.344 0.000 1.128 100 F CB -0.174 38.632 39.000 -0.324 0.000 1.011 100 F HN -0.009 nan 8.300 nan 0.000 0.788 101 T N 0.120 114.475 114.554 -0.331 0.000 2.674 101 T HA -0.057 4.293 4.350 -0.001 0.000 0.265 101 T C 2.077 176.465 174.700 -0.519 0.000 1.039 101 T CA 1.728 63.537 62.100 -0.485 0.000 1.150 101 T CB -1.142 67.385 68.868 -0.568 0.000 0.864 101 T HN 0.404 nan 8.240 nan 0.000 0.427 102 G N 0.925 109.452 108.800 -0.455 0.000 2.418 102 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 102 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 102 G C 1.922 176.831 174.900 0.015 0.000 1.158 102 G CA 1.090 46.167 45.100 -0.038 0.000 0.771 102 G HN 0.485 nan 8.290 nan 0.000 0.545 103 S N 0.812 116.445 115.700 -0.111 0.000 2.368 103 S HA -0.097 4.373 4.470 -0.001 0.000 0.225 103 S C 2.717 177.221 174.600 -0.160 0.000 1.030 103 S CA 1.377 59.536 58.200 -0.067 0.000 0.999 103 S CB -0.246 62.918 63.200 -0.061 0.000 0.844 103 S HN 0.354 nan 8.310 nan 0.000 0.459 104 S N 1.321 116.779 115.700 -0.403 0.000 2.399 104 S HA 0.005 4.475 4.470 -0.001 0.000 0.231 104 S C 1.731 176.214 174.600 -0.196 0.000 1.022 104 S CA 0.640 58.589 58.200 -0.418 0.000 0.983 104 S CB -0.301 62.436 63.200 -0.772 0.000 0.803 104 S HN 0.271 nan 8.310 nan 0.000 0.480 105 L N 1.615 122.761 121.223 -0.128 0.000 2.072 105 L HA 0.109 4.449 4.340 -0.001 0.000 0.205 105 L C 2.348 179.297 176.870 0.132 0.000 1.079 105 L CA 1.575 56.398 54.840 -0.029 0.000 0.752 105 L CB -0.932 41.081 42.059 -0.077 0.000 0.906 105 L HN 0.252 nan 8.230 nan 0.000 0.436 106 A N -1.912 121.036 122.820 0.214 0.000 1.930 106 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 106 A C 2.239 179.843 177.584 0.034 0.000 1.175 106 A CA 2.120 54.240 52.037 0.137 0.000 0.627 106 A CB -0.954 18.072 19.000 0.042 0.000 0.815 106 A HN 0.469 nan 8.150 nan 0.000 0.443 107 T N -0.463 114.097 114.554 0.010 0.000 2.812 107 T HA 0.031 4.380 4.350 -0.001 0.000 0.264 107 T C 1.984 176.667 174.700 -0.028 0.000 1.042 107 T CA 1.169 63.267 62.100 -0.003 0.000 1.140 107 T CB -0.507 68.367 68.868 0.009 0.000 0.870 107 T HN 0.549 nan 8.240 nan 0.000 0.445 108 G N 1.107 109.884 108.800 -0.038 0.000 2.432 108 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.219 108 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.219 108 G C 1.818 176.685 174.900 -0.054 0.000 1.135 108 G CA 0.978 46.047 45.100 -0.052 0.000 0.767 108 G HN 0.485 nan 8.290 nan 0.000 0.550 109 S N 0.123 115.808 115.700 -0.026 0.000 2.423 109 S HA -0.083 4.387 4.470 -0.001 0.000 0.231 109 S C 2.443 177.006 174.600 -0.063 0.000 1.014 109 S CA 1.489 59.672 58.200 -0.029 0.000 0.965 109 S CB -0.232 62.978 63.200 0.016 0.000 0.785 109 S HN 0.418 nan 8.310 nan 0.000 0.495 110 T N 1.731 116.244 114.554 -0.068 0.000 2.857 110 T HA 0.017 4.367 4.350 -0.001 0.000 0.266 110 T C 1.914 176.531 174.700 -0.138 0.000 1.048 110 T CA 0.788 62.837 62.100 -0.084 0.000 1.139 110 T CB -0.187 68.645 68.868 -0.060 0.000 0.874 110 T HN 0.183 nan 8.240 nan 0.000 0.455 111 V N 1.685 121.491 119.914 -0.180 0.000 2.358 111 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 111 V C 2.555 178.495 176.094 -0.257 0.000 1.047 111 V CA 1.581 63.675 62.300 -0.343 0.000 1.035 111 V CB -0.638 30.968 31.823 -0.363 0.000 0.658 111 V HN 0.518 nan 8.190 nan 0.000 0.452 112 Q N -0.022 119.694 119.800 -0.140 0.000 2.084 112 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 112 Q C 2.449 178.421 176.000 -0.046 0.000 0.978 112 Q CA 1.765 57.522 55.803 -0.077 0.000 0.844 112 Q CB -0.442 28.268 28.738 -0.047 0.000 0.898 112 Q HN 0.670 nan 8.270 nan 0.000 0.426 113 A N 0.984 123.773 122.820 -0.051 0.000 1.908 113 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 113 A C 2.044 179.625 177.584 -0.006 0.000 1.181 113 A CA 1.253 53.282 52.037 -0.013 0.000 0.627 113 A CB -0.628 18.355 19.000 -0.027 0.000 0.818 113 A HN 0.310 nan 8.150 nan 0.000 0.445 114 I N -0.590 119.939 120.570 -0.068 0.000 2.252 114 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 114 I C 2.462 178.625 176.117 0.077 0.000 1.102 114 I CA 1.460 62.744 61.300 -0.027 0.000 1.385 114 I CB -0.460 37.480 38.000 -0.101 0.000 1.064 114 I HN 0.416 nan 8.210 nan 0.000 0.414 115 E N 0.605 120.814 120.200 0.015 0.000 2.058 115 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 115 E C 2.130 178.783 176.600 0.089 0.000 0.997 115 E CA 1.155 57.601 56.400 0.076 0.000 0.801 115 E CB -0.034 29.685 29.700 0.032 0.000 0.746 115 E HN 0.393 nan 8.360 nan 0.000 0.450 116 E N 0.283 120.530 120.200 0.077 0.000 2.077 116 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 116 E C 1.864 178.522 176.600 0.096 0.000 0.989 116 E CA 0.707 57.157 56.400 0.082 0.000 0.800 116 E CB -0.369 29.385 29.700 0.091 0.000 0.746 116 E HN 0.238 nan 8.360 nan 0.000 0.452 117 F N 1.346 121.284 119.950 -0.020 0.000 2.134 117 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 117 F C 2.112 177.906 175.800 -0.010 0.000 1.097 117 F CA 1.074 59.048 58.000 -0.044 0.000 1.264 117 F CB -0.149 38.778 39.000 -0.122 0.000 1.001 117 F HN -0.076 nan 8.300 nan 0.000 0.479 118 L N -0.081 121.199 121.223 0.095 0.000 2.362 118 L HA -0.145 4.195 4.340 -0.001 0.000 0.219 118 L C 1.871 178.734 176.870 -0.011 0.000 1.134 118 L CA 1.007 55.882 54.840 0.059 0.000 0.807 118 L CB -0.530 41.645 42.059 0.193 0.000 0.927 118 L HN 0.104 nan 8.230 nan 0.000 0.447 119 K N -0.185 120.201 120.400 -0.022 0.000 2.426 119 K HA 0.142 4.462 4.320 -0.001 0.000 0.193 119 K C 1.248 177.803 176.600 -0.075 0.000 1.028 119 K CA 0.593 56.867 56.287 -0.022 0.000 1.047 119 K CB 0.380 32.883 32.500 0.005 0.000 0.821 119 K HN 0.342 nan 8.250 nan 0.000 0.513 120 G N 1.261 109.956 108.800 -0.174 0.000 2.159 120 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.227 120 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.227 120 G C -0.350 174.450 174.900 -0.167 0.000 0.986 120 G CA -0.266 44.702 45.100 -0.219 0.000 0.651 120 G HN 0.294 nan 8.290 nan 0.000 0.523 121 N N -1.126 117.511 118.700 -0.105 0.000 2.530 121 N HA 0.691 5.431 4.740 -0.001 0.000 0.283 121 N C -0.243 175.300 175.510 0.054 0.000 1.238 121 N CA -0.392 52.652 53.050 -0.010 0.000 0.971 121 N CB 1.645 40.155 38.487 0.039 0.000 1.195 121 N HN 0.105 nan 8.380 nan 0.000 0.583 122 V N 0.264 120.261 119.914 0.138 0.000 2.417 122 V HA 0.818 4.938 4.120 -0.001 0.000 0.291 122 V C -0.394 175.870 176.094 0.282 0.000 1.024 122 V CA -0.567 61.883 62.300 0.250 0.000 0.861 122 V CB 0.747 32.729 31.823 0.264 0.000 0.985 122 V HN 0.800 nan 8.190 nan 0.000 0.436 123 A N 4.598 127.600 122.820 0.303 0.000 2.469 123 A HA 0.937 5.256 4.320 -0.001 0.000 0.299 123 A C -1.599 176.237 177.584 0.420 0.000 1.098 123 A CA -0.481 51.743 52.037 0.313 0.000 0.737 123 A CB 1.925 21.040 19.000 0.192 0.000 1.312 123 A HN 0.752 nan 8.150 nan 0.000 0.414 124 F N 1.931 122.001 119.950 0.200 0.000 2.536 124 F HA 0.595 5.122 4.527 -0.001 0.000 0.322 124 F C -0.777 175.006 175.800 -0.029 0.000 1.144 124 F CA -1.521 56.555 58.000 0.128 0.000 0.924 124 F CB 1.845 40.946 39.000 0.167 0.000 1.181 124 F HN 0.515 nan 8.300 nan 0.000 0.438 125 N N 8.445 127.025 118.700 -0.201 0.000 2.707 125 N HA 0.408 5.148 4.740 -0.001 0.000 0.235 125 N C -2.130 172.903 175.510 -0.795 0.000 1.028 125 N CA -2.583 50.207 53.050 -0.434 0.000 0.906 125 N CB 1.478 39.853 38.487 -0.187 0.000 1.131 125 N HN 0.316 nan 8.380 nan 0.000 0.509 126 P HA -0.105 nan 4.420 nan 0.000 0.222 126 P C 0.694 177.519 177.300 -0.792 0.000 1.147 126 P CA 0.728 62.930 63.100 -1.498 0.000 0.790 126 P CB 0.327 31.025 31.700 -1.671 0.000 0.780 127 A N 0.050 122.523 122.820 -0.578 0.000 2.119 127 A HA 0.242 4.561 4.320 -0.001 0.000 0.216 127 A C 1.581 179.011 177.584 -0.255 0.000 1.152 127 A CA 0.743 52.498 52.037 -0.471 0.000 0.708 127 A CB -1.199 17.389 19.000 -0.686 0.000 0.805 127 A HN 0.321 nan 8.150 nan 0.000 0.460 128 G N -2.672 106.000 108.800 -0.213 0.000 2.588 128 G HA2 0.453 4.412 3.960 -0.001 0.000 0.278 128 G HA3 0.453 4.412 3.960 -0.001 0.000 0.278 128 G C 1.009 175.882 174.900 -0.045 0.000 1.307 128 G CA -0.024 45.020 45.100 -0.094 0.000 1.016 128 G HN 1.476 nan 8.290 nan 0.000 0.503 129 G N -1.584 107.220 108.800 0.006 0.000 2.149 129 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.235 129 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.235 129 G C 0.502 175.351 174.900 -0.086 0.000 1.018 129 G CA 0.340 45.447 45.100 0.012 0.000 0.728 129 G HN 0.605 nan 8.290 nan 0.000 0.508 130 M N 2.019 121.610 119.600 -0.015 0.000 3.442 130 M HA 0.179 4.659 4.480 -0.001 0.000 0.232 130 M C 1.569 177.916 176.300 0.077 0.000 1.508 130 M CA -0.087 55.229 55.300 0.027 0.000 1.647 130 M CB -0.238 32.420 32.600 0.097 0.000 1.126 130 M HN 0.461 nan 8.290 nan 0.000 0.557 131 H N -2.066 116.936 119.070 -0.113 0.000 2.556 131 H HA 0.028 4.584 4.556 -0.001 0.000 0.268 131 H C 0.687 175.852 175.328 -0.271 0.000 0.996 131 H CA 0.862 56.795 56.048 -0.191 0.000 1.157 131 H CB -0.891 28.784 29.762 -0.144 0.000 1.355 131 H HN 0.617 nan 8.280 nan 0.000 0.597 132 H N -0.176 118.948 119.070 0.089 0.000 2.582 132 H HA 0.511 5.067 4.556 -0.000 0.000 0.269 132 H C 0.987 176.052 175.328 -0.438 0.000 0.962 132 H CA 0.144 56.065 56.048 -0.211 0.000 1.230 132 H CB 0.574 30.297 29.762 -0.064 0.000 1.445 132 H HN 0.443 nan 8.280 nan 0.000 0.528 133 A N 0.998 123.769 122.820 -0.080 0.000 2.462 133 A HA 0.262 4.582 4.320 -0.001 0.000 0.243 133 A C -0.554 176.948 177.584 -0.137 0.000 1.076 133 A CA 0.034 52.034 52.037 -0.061 0.000 0.773 133 A CB -0.194 18.963 19.000 0.261 0.000 1.010 133 A HN 0.203 nan 8.150 nan 0.000 0.493 134 F N 0.519 120.596 119.950 0.211 0.000 2.457 134 F HA 0.383 4.910 4.527 -0.000 0.000 0.330 134 F C 1.591 177.435 175.800 0.073 0.000 1.069 134 F CA -0.567 57.518 58.000 0.142 0.000 1.009 134 F CB 1.385 40.386 39.000 0.001 0.000 1.276 134 F HN 0.792 nan 8.300 nan 0.000 0.492 135 K N 0.042 120.451 120.400 0.015 0.000 2.089 135 K HA -0.160 4.159 4.320 -0.001 0.000 0.210 135 K C 0.500 177.003 176.600 -0.163 0.000 1.048 135 K CA 2.045 57.971 56.287 -0.601 0.000 0.926 135 K CB -0.126 31.978 32.500 -0.660 0.000 0.714 135 K HN 0.552 nan 8.250 nan 0.000 0.448 136 S N -0.416 115.180 115.700 -0.175 0.000 2.902 136 S HA 0.227 4.697 4.470 -0.001 0.000 0.250 136 S C -0.740 173.536 174.600 -0.539 0.000 1.046 136 S CA -0.737 57.295 58.200 -0.281 0.000 1.069 136 S CB 0.774 63.977 63.200 0.006 0.000 0.967 136 S HN 0.328 nan 8.310 nan 0.000 0.530 137 R N 1.017 121.094 120.500 -0.706 0.000 2.604 137 R HA 0.627 4.967 4.340 -0.001 0.000 0.261 137 R C -1.472 174.805 176.300 -0.038 0.000 1.080 137 R CA -0.463 55.462 56.100 -0.291 0.000 0.917 137 R CB 0.876 31.206 30.300 0.051 0.000 1.252 137 R HN 0.203 nan 8.270 nan 0.000 0.456 138 A N 2.471 125.402 122.820 0.185 0.000 2.332 138 A HA 0.483 4.802 4.320 -0.001 0.000 0.258 138 A C -0.467 177.205 177.584 0.146 0.000 1.087 138 A CA -0.112 52.047 52.037 0.204 0.000 0.802 138 A CB 0.581 19.700 19.000 0.199 0.000 1.042 138 A HN 0.811 nan 8.150 nan 0.000 0.489 139 N N -1.316 117.412 118.700 0.045 0.000 2.846 139 N HA 0.433 5.172 4.740 -0.001 0.000 0.248 139 N C -0.175 175.327 175.510 -0.015 0.000 1.097 139 N CA 0.819 53.913 53.050 0.073 0.000 1.013 139 N CB 1.052 39.581 38.487 0.071 0.000 1.686 139 N HN 1.729 nan 8.380 nan 0.000 0.520 140 G N 2.513 111.228 108.800 -0.143 0.000 2.356 140 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.296 140 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.296 140 G C 0.506 175.163 174.900 -0.405 0.000 1.022 140 G CA 0.691 45.360 45.100 -0.719 0.000 0.961 140 G HN 1.138 nan 8.290 nan 0.000 0.510 141 F N -4.625 115.247 119.950 -0.131 0.000 2.656 141 F HA -0.319 4.208 4.527 -0.001 0.000 0.381 141 F C 1.294 177.058 175.800 -0.060 0.000 0.603 141 F CA 0.187 58.179 58.000 -0.012 0.000 1.335 141 F CB -1.980 37.050 39.000 0.050 0.000 1.836 141 F HN 0.524 nan 8.300 nan 0.000 0.290 142 C N 0.574 119.910 119.300 0.059 0.000 2.341 142 C HA 0.475 4.935 4.460 -0.001 0.000 0.338 142 C C 1.132 176.066 174.990 -0.093 0.000 1.257 142 C CA -0.249 58.809 59.018 0.066 0.000 1.883 142 C CB 0.573 28.411 27.740 0.163 0.000 2.334 142 C HN 0.324 nan 8.230 nan 0.000 0.524 143 Y N 0.798 121.230 120.300 0.220 0.000 2.581 143 Y HA 0.463 5.012 4.550 -0.001 0.000 0.271 143 Y C 0.736 176.743 175.900 0.178 0.000 1.100 143 Y CA 0.086 58.315 58.100 0.215 0.000 1.281 143 Y CB 0.160 38.675 38.460 0.092 0.000 1.237 143 Y HN 0.426 nan 8.280 nan 0.000 0.514 144 I N 0.895 121.636 120.570 0.285 0.000 2.498 144 I HA 0.194 4.364 4.170 -0.001 0.000 0.290 144 I C -0.660 175.671 176.117 0.355 0.000 1.032 144 I CA -0.906 60.517 61.300 0.206 0.000 1.073 144 I CB 1.654 39.704 38.000 0.085 0.000 1.251 144 I HN 0.011 nan 8.210 nan 0.000 0.426 145 N N 4.929 123.996 118.700 0.611 0.000 2.602 145 N HA 0.051 4.791 4.740 -0.001 0.000 0.238 145 N C 0.716 176.317 175.510 0.151 0.000 1.084 145 N CA -0.088 53.127 53.050 0.275 0.000 0.952 145 N CB 0.404 38.977 38.487 0.143 0.000 1.244 145 N HN 0.717 nan 8.380 nan 0.000 0.512 146 N N 3.440 122.202 118.700 0.103 0.000 2.244 146 N HA -0.046 4.694 4.740 -0.001 0.000 0.183 146 N C -1.307 174.192 175.510 -0.019 0.000 1.016 146 N CA 0.682 53.764 53.050 0.053 0.000 0.866 146 N CB -0.613 37.894 38.487 0.033 0.000 0.980 146 N HN 0.305 nan 8.380 nan 0.000 0.430 147 P HA -0.085 nan 4.420 nan 0.000 0.215 147 P C 1.203 178.385 177.300 -0.197 0.000 1.153 147 P CA 1.908 64.914 63.100 -0.157 0.000 0.853 147 P CB -0.139 31.367 31.700 -0.322 0.000 0.788 148 A N -0.837 121.823 122.820 -0.266 0.000 1.929 148 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 148 A C 2.300 179.787 177.584 -0.162 0.000 1.176 148 A CA 1.438 53.263 52.037 -0.353 0.000 0.628 148 A CB -1.619 16.524 19.000 -1.429 0.000 0.816 148 A HN 0.002 nan 8.150 nan 0.000 0.444 149 V N -0.022 119.853 119.914 -0.064 0.000 2.295 149 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 149 V C 2.821 178.983 176.094 0.115 0.000 1.049 149 V CA 2.035 64.406 62.300 0.117 0.000 1.024 149 V CB -1.383 30.536 31.823 0.160 0.000 0.648 149 V HN 0.600 nan 8.190 nan 0.000 0.447 150 G N -0.336 108.486 108.800 0.037 0.000 2.418 150 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 150 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 150 G C 1.584 176.525 174.900 0.069 0.000 1.158 150 G CA 0.995 46.113 45.100 0.030 0.000 0.771 150 G HN 0.490 nan 8.290 nan 0.000 0.545 151 I N 0.411 120.977 120.570 -0.007 0.000 2.252 151 I HA -0.089 4.081 4.170 -0.001 0.000 0.245 151 I C 2.646 178.795 176.117 0.053 0.000 1.102 151 I CA 0.866 62.119 61.300 -0.080 0.000 1.385 151 I CB -0.074 37.701 38.000 -0.376 0.000 1.064 151 I HN 0.093 nan 8.210 nan 0.000 0.414 152 E N 0.076 120.380 120.200 0.174 0.000 2.204 152 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 152 E C 1.921 178.636 176.600 0.192 0.000 0.989 152 E CA 1.067 57.598 56.400 0.218 0.000 0.824 152 E CB -0.306 29.553 29.700 0.266 0.000 0.756 152 E HN 0.559 nan 8.360 nan 0.000 0.477 153 Y N 1.316 121.665 120.300 0.083 0.000 2.181 153 Y HA -0.176 4.374 4.550 -0.001 0.000 0.288 153 Y C 2.146 178.101 175.900 0.091 0.000 1.146 153 Y CA 1.386 59.533 58.100 0.079 0.000 1.164 153 Y CB -0.269 38.222 38.460 0.053 0.000 0.982 153 Y HN -0.067 nan 8.280 nan 0.000 0.515 154 L N -0.191 121.129 121.223 0.162 0.000 2.056 154 L HA -0.196 4.144 4.340 -0.001 0.000 0.207 154 L C 2.578 179.565 176.870 0.194 0.000 1.078 154 L CA 1.401 56.312 54.840 0.118 0.000 0.749 154 L CB -0.467 41.563 42.059 -0.048 0.000 0.901 154 L HN 0.142 nan 8.230 nan 0.000 0.433 155 R N 0.121 120.701 120.500 0.133 0.000 2.091 155 R HA -0.216 4.124 4.340 -0.001 0.000 0.238 155 R C 2.282 178.632 176.300 0.083 0.000 1.136 155 R CA 1.441 57.620 56.100 0.132 0.000 0.959 155 R CB -0.312 30.063 30.300 0.125 0.000 0.856 155 R HN 0.251 nan 8.270 nan 0.000 0.437 156 K N 0.905 121.325 120.400 0.034 0.000 2.209 156 K HA -0.105 4.215 4.320 -0.001 0.000 0.204 156 K C 1.410 177.981 176.600 -0.049 0.000 1.048 156 K CA 1.093 57.371 56.287 -0.016 0.000 0.940 156 K CB 0.253 32.724 32.500 -0.047 0.000 0.729 156 K HN -0.104 nan 8.250 nan 0.000 0.451 157 K N -0.643 119.727 120.400 -0.050 0.000 2.486 157 K HA 0.018 4.337 4.320 -0.001 0.000 0.194 157 K C 1.044 177.625 176.600 -0.032 0.000 1.033 157 K CA 0.993 57.265 56.287 -0.024 0.000 1.004 157 K CB 0.595 33.144 32.500 0.081 0.000 0.798 157 K HN 0.487 nan 8.250 nan 0.000 0.495 158 G N 0.731 109.526 108.800 -0.009 0.000 2.184 158 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.206 158 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.206 158 G C -0.075 174.739 174.900 -0.143 0.000 0.995 158 G CA -0.574 44.469 45.100 -0.095 0.000 0.651 158 G HN 0.159 nan 8.290 nan 0.000 0.511 159 F N 1.075 121.027 119.950 0.002 0.000 2.484 159 F HA 0.506 5.033 4.527 -0.001 0.000 0.360 159 F C 1.582 177.396 175.800 0.023 0.000 1.101 159 F CA 0.448 58.458 58.000 0.017 0.000 1.251 159 F CB 1.170 40.187 39.000 0.028 0.000 1.132 159 F HN -0.053 nan 8.300 nan 0.000 0.570 160 K N 2.164 122.658 120.400 0.158 0.000 2.402 160 K HA 0.258 4.577 4.320 -0.001 0.000 0.204 160 K C -0.139 176.550 176.600 0.148 0.000 1.056 160 K CA -0.001 56.356 56.287 0.117 0.000 1.069 160 K CB 0.699 33.229 32.500 0.050 0.000 0.888 160 K HN 0.475 nan 8.250 nan 0.000 0.546 161 R N 1.379 121.985 120.500 0.176 0.000 2.680 161 R HA 0.379 4.718 4.340 -0.001 0.000 0.278 161 R C -1.193 175.274 176.300 0.278 0.000 1.582 161 R CA -0.216 55.986 56.100 0.171 0.000 1.177 161 R CB 1.023 31.193 30.300 -0.216 0.000 1.232 161 R HN -0.023 nan 8.270 nan 0.000 0.528 162 I N 3.377 124.186 120.570 0.399 0.000 2.404 162 I HA 0.338 4.508 4.170 -0.001 0.000 0.293 162 I C -0.662 175.635 176.117 0.299 0.000 0.992 162 I CA -1.171 60.269 61.300 0.233 0.000 1.149 162 I CB 1.845 39.864 38.000 0.032 0.000 1.315 162 I HN 0.248 nan 8.210 nan 0.000 0.446 163 L N 7.717 129.086 121.223 0.243 0.000 2.329 163 L HA 0.509 4.849 4.340 -0.001 0.000 0.279 163 L C -1.506 175.443 176.870 0.131 0.000 1.014 163 L CA -0.354 54.576 54.840 0.150 0.000 0.814 163 L CB 1.315 43.371 42.059 -0.004 0.000 1.257 163 L HN 0.469 nan 8.230 nan 0.000 0.424 164 Y N 5.447 125.748 120.300 0.002 0.000 2.350 164 Y HA 0.720 5.269 4.550 -0.001 0.000 0.338 164 Y C -1.142 174.804 175.900 0.077 0.000 0.961 164 Y CA -0.966 57.148 58.100 0.024 0.000 1.100 164 Y CB 1.279 39.731 38.460 -0.013 0.000 1.179 164 Y HN 0.574 nan 8.280 nan 0.000 0.454 165 I N 6.100 126.384 120.570 -0.477 0.000 2.406 165 I HA 0.266 4.436 4.170 -0.001 0.000 0.290 165 I C -1.047 174.781 176.117 -0.480 0.000 0.999 165 I CA -0.679 60.435 61.300 -0.310 0.000 1.124 165 I CB 1.693 39.610 38.000 -0.138 0.000 1.289 165 I HN 0.557 nan 8.210 nan 0.000 0.441 166 D N 7.407 127.677 120.400 -0.216 0.000 2.453 166 D HA 0.300 4.939 4.640 -0.001 0.000 0.238 166 D C 0.265 176.681 176.300 0.193 0.000 1.088 166 D CA -0.304 53.684 54.000 -0.020 0.000 0.854 166 D CB 1.582 42.507 40.800 0.208 0.000 1.076 166 D HN 0.503 nan 8.370 nan 0.000 0.533 167 L N 2.520 123.884 121.223 0.235 0.000 2.592 167 L HA 0.143 4.482 4.340 -0.001 0.000 0.227 167 L C 0.837 177.973 176.870 0.443 0.000 1.127 167 L CA -0.228 54.845 54.840 0.388 0.000 0.884 167 L CB -0.063 42.244 42.059 0.415 0.000 1.065 167 L HN 0.317 nan 8.230 nan 0.000 0.457 168 D N 0.429 121.048 120.400 0.365 0.000 2.423 168 D HA 0.068 4.707 4.640 -0.001 0.000 0.238 168 D C 1.218 177.727 176.300 0.347 0.000 1.142 168 D CA 0.453 54.653 54.000 0.332 0.000 0.884 168 D CB 1.369 42.355 40.800 0.310 0.000 1.199 168 D HN 0.136 nan 8.370 nan 0.000 0.438 169 A N 2.670 125.615 122.820 0.209 0.000 2.239 169 A HA -0.013 4.306 4.320 -0.001 0.000 0.209 169 A C -0.020 177.389 177.584 -0.291 0.000 1.171 169 A CA 0.902 52.877 52.037 -0.102 0.000 0.768 169 A CB -0.520 18.229 19.000 -0.418 0.000 0.790 169 A HN 0.664 nan 8.150 nan 0.000 0.478 170 H N -2.366 116.805 119.070 0.169 0.000 2.622 170 H HA 0.483 5.039 4.556 -0.001 0.000 0.363 170 H C -0.301 175.103 175.328 0.126 0.000 1.151 170 H CA -0.751 55.385 56.048 0.145 0.000 1.184 170 H CB 0.720 30.637 29.762 0.259 0.000 1.643 170 H HN 0.411 nan 8.280 nan 0.000 0.531 171 H N 1.372 120.339 119.070 -0.172 0.000 2.848 171 H HA 0.063 4.618 4.556 -0.001 0.000 0.341 171 H C -0.011 175.077 175.328 -0.399 0.000 1.060 171 H CA -1.074 54.664 56.048 -0.517 0.000 1.444 171 H CB 0.493 29.669 29.762 -0.976 0.000 1.446 171 H HN 0.781 nan 8.280 nan 0.000 0.583 172 C N 5.029 123.827 119.300 -0.836 0.000 3.025 172 C HA 0.133 4.593 4.460 -0.001 0.000 0.547 172 C C 1.297 175.755 174.990 -0.887 0.000 1.058 172 C CA -0.429 58.068 59.018 -0.869 0.000 1.164 172 C CB -2.017 25.626 27.740 -0.161 0.000 1.405 172 C HN 0.925 nan 8.230 nan 0.000 0.610 173 D N 2.081 121.974 120.400 -0.844 0.000 2.144 173 D HA -0.101 4.539 4.640 -0.001 0.000 0.199 173 D C 1.909 178.121 176.300 -0.147 0.000 0.984 173 D CA 1.787 55.535 54.000 -0.420 0.000 0.834 173 D CB -0.773 40.005 40.800 -0.036 0.000 0.955 173 D HN 0.530 nan 8.370 nan 0.000 0.465 174 G N 0.773 109.375 108.800 -0.330 0.000 2.421 174 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.216 174 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.216 174 G C 1.871 176.682 174.900 -0.148 0.000 1.171 174 G CA 1.440 46.332 45.100 -0.346 0.000 0.775 174 G HN 0.315 nan 8.290 nan 0.000 0.543 175 V N 0.750 120.545 119.914 -0.197 0.000 2.407 175 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 175 V C 2.732 178.831 176.094 0.008 0.000 1.055 175 V CA 2.264 64.477 62.300 -0.144 0.000 1.049 175 V CB -0.614 31.081 31.823 -0.214 0.000 0.662 175 V HN 0.535 nan 8.190 nan 0.000 0.455 176 Q N 0.359 120.163 119.800 0.006 0.000 2.030 176 Q HA -0.305 4.034 4.340 -0.001 0.000 0.204 176 Q C 2.362 178.431 176.000 0.116 0.000 0.986 176 Q CA 2.416 58.300 55.803 0.135 0.000 0.843 176 Q CB -0.220 28.610 28.738 0.154 0.000 0.904 176 Q HN 0.767 nan 8.270 nan 0.000 0.420 177 E N -0.475 119.749 120.200 0.040 0.000 2.077 177 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 177 E C 1.837 178.440 176.600 0.005 0.000 0.989 177 E CA 1.044 57.458 56.400 0.022 0.000 0.800 177 E CB -0.222 29.557 29.700 0.131 0.000 0.746 177 E HN 0.494 nan 8.360 nan 0.000 0.452 178 A N -0.054 122.691 122.820 -0.125 0.000 1.978 178 A HA -0.145 4.175 4.320 -0.001 0.000 0.220 178 A C 1.352 178.428 177.584 -0.848 0.000 1.170 178 A CA 1.316 53.054 52.037 -0.499 0.000 0.636 178 A CB -0.409 17.969 19.000 -1.037 0.000 0.810 178 A HN 0.396 nan 8.150 nan 0.000 0.448 179 F N -3.875 116.128 119.950 0.088 0.000 2.735 179 F HA 0.268 4.795 4.527 -0.000 0.000 0.308 179 F C 1.191 177.057 175.800 0.109 0.000 1.112 179 F CA -0.693 57.349 58.000 0.070 0.000 1.235 179 F CB -0.066 38.939 39.000 0.008 0.000 1.027 179 F HN 0.250 nan 8.300 nan 0.000 0.528 180 Y N 1.479 121.821 120.300 0.070 0.000 2.256 180 Y HA -0.279 4.271 4.550 -0.001 0.000 0.288 180 Y C 2.403 178.329 175.900 0.043 0.000 1.155 180 Y CA 1.674 59.806 58.100 0.055 0.000 1.203 180 Y CB 0.172 38.655 38.460 0.038 0.000 0.980 180 Y HN 0.135 nan 8.280 nan 0.000 0.530 181 D N -0.662 119.811 120.400 0.122 0.000 2.349 181 D HA -0.058 4.582 4.640 -0.001 0.000 0.215 181 D C 0.189 176.492 176.300 0.004 0.000 1.016 181 D CA 0.597 54.621 54.000 0.040 0.000 0.870 181 D CB 0.092 40.933 40.800 0.069 0.000 0.917 181 D HN 0.183 nan 8.370 nan 0.000 0.524 182 T N -0.021 114.546 114.554 0.023 0.000 2.912 182 T HA 0.226 4.576 4.350 -0.001 0.000 0.288 182 T C 0.204 174.803 174.700 -0.169 0.000 1.030 182 T CA -0.645 61.440 62.100 -0.024 0.000 1.020 182 T CB 1.700 70.615 68.868 0.078 0.000 1.056 182 T HN 0.011 nan 8.240 nan 0.000 0.480 183 D N 2.044 122.253 120.400 -0.318 0.000 2.340 183 D HA 0.034 4.674 4.640 -0.001 0.000 0.217 183 D C 1.081 177.220 176.300 -0.268 0.000 1.081 183 D CA 0.177 53.699 54.000 -0.796 0.000 0.842 183 D CB 0.297 40.505 40.800 -0.988 0.000 0.934 183 D HN 0.610 nan 8.370 nan 0.000 0.511 184 Q N 0.070 119.849 119.800 -0.035 0.000 2.398 184 Q HA 0.143 4.483 4.340 -0.001 0.000 0.204 184 Q C 0.139 176.264 176.000 0.208 0.000 0.932 184 Q CA 0.467 56.349 55.803 0.131 0.000 0.916 184 Q CB 1.400 30.197 28.738 0.097 0.000 1.024 184 Q HN 0.138 nan 8.270 nan 0.000 0.504 185 V N 0.571 120.531 119.914 0.077 0.000 2.604 185 V HA 0.388 4.508 4.120 -0.001 0.000 0.305 185 V C -1.144 174.902 176.094 -0.080 0.000 1.043 185 V CA -0.858 61.423 62.300 -0.033 0.000 0.888 185 V CB 1.828 33.446 31.823 -0.341 0.000 0.995 185 V HN 0.067 nan 8.190 nan 0.000 0.429 186 F N 3.899 123.621 119.950 -0.381 0.000 2.493 186 F HA 0.770 5.297 4.527 -0.000 0.000 0.329 186 F C -0.637 175.051 175.800 -0.187 0.000 1.126 186 F CA -0.559 57.169 58.000 -0.453 0.000 0.937 186 F CB 1.750 40.019 39.000 -1.218 0.000 1.146 186 F HN 0.278 nan 8.300 nan 0.000 0.442 187 V N 7.047 126.936 119.914 -0.043 0.000 2.448 187 V HA 0.454 4.574 4.120 -0.001 0.000 0.295 187 V C -1.020 175.225 176.094 0.251 0.000 1.025 187 V CA -0.756 61.673 62.300 0.214 0.000 0.859 187 V CB 1.564 33.526 31.823 0.232 0.000 0.988 187 V HN 0.616 nan 8.190 nan 0.000 0.431 188 L N 4.575 125.990 121.223 0.320 0.000 2.356 188 L HA 0.845 5.184 4.340 -0.001 0.000 0.277 188 L C -0.340 176.664 176.870 0.224 0.000 0.996 188 L CA 0.353 55.359 54.840 0.278 0.000 0.822 188 L CB 1.962 44.149 42.059 0.214 0.000 1.256 188 L HN 0.640 nan 8.230 nan 0.000 0.413 189 S N 5.583 121.448 115.700 0.274 0.000 2.557 189 S HA 0.750 5.220 4.470 -0.001 0.000 0.291 189 S C -1.136 173.629 174.600 0.274 0.000 1.116 189 S CA -0.724 57.689 58.200 0.355 0.000 0.992 189 S CB 0.753 64.299 63.200 0.576 0.000 1.028 189 S HN 0.644 nan 8.310 nan 0.000 0.484 190 L N 5.412 126.771 121.223 0.227 0.000 2.325 190 L HA 0.739 5.079 4.340 -0.001 0.000 0.278 190 L C -0.402 176.616 176.870 0.246 0.000 1.023 190 L CA -0.785 54.105 54.840 0.083 0.000 0.811 190 L CB 1.280 43.411 42.059 0.121 0.000 1.249 190 L HN 0.971 nan 8.230 nan 0.000 0.431 191 H N -0.540 118.720 119.070 0.317 0.000 2.935 191 H HA 0.281 4.837 4.556 -0.001 0.000 0.297 191 H C -1.412 174.017 175.328 0.169 0.000 1.423 191 H CA -1.053 55.133 56.048 0.230 0.000 1.161 191 H CB 0.523 30.355 29.762 0.118 0.000 1.841 191 H HN 0.430 nan 8.280 nan 0.000 0.506 192 Q N 0.710 120.460 119.800 -0.084 0.000 2.361 192 Q HA 0.241 4.581 4.340 -0.001 0.000 0.276 192 Q C 0.107 175.929 176.000 -0.297 0.000 1.022 192 Q CA 0.060 55.703 55.803 -0.266 0.000 0.898 192 Q CB 0.798 29.114 28.738 -0.703 0.000 1.246 192 Q HN 0.595 nan 8.270 nan 0.000 0.410 193 S N 2.482 117.971 115.700 -0.352 0.000 2.560 193 S HA 0.047 4.517 4.470 -0.001 0.000 0.284 193 S C -1.742 172.461 174.600 -0.661 0.000 1.327 193 S CA -1.264 56.717 58.200 -0.365 0.000 1.055 193 S CB 0.452 63.600 63.200 -0.088 0.000 0.868 193 S HN 0.387 nan 8.310 nan 0.000 0.506 194 P HA -0.034 nan 4.420 nan 0.000 0.230 194 P C 0.932 178.075 177.300 -0.262 0.000 1.158 194 P CA 0.742 63.453 63.100 -0.648 0.000 0.769 194 P CB -0.017 31.084 31.700 -0.999 0.000 0.807 195 E N 0.095 120.209 120.200 -0.143 0.000 2.268 195 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 195 E C 1.279 178.051 176.600 0.288 0.000 0.995 195 E CA 1.348 57.885 56.400 0.230 0.000 0.836 195 E CB -1.205 28.674 29.700 0.299 0.000 0.763 195 E HN 0.476 nan 8.360 nan 0.000 0.491 196 Y N -2.156 118.214 120.300 0.116 0.000 2.540 196 Y HA 0.699 5.249 4.550 -0.001 0.000 0.257 196 Y C 0.222 176.166 175.900 0.074 0.000 1.090 196 Y CA -0.525 57.674 58.100 0.165 0.000 1.242 196 Y CB 0.232 38.759 38.460 0.112 0.000 1.325 196 Y HN 0.164 nan 8.280 nan 0.000 0.544 197 A N 0.687 123.128 122.820 -0.631 0.000 2.515 197 A HA 0.535 4.855 4.320 -0.001 0.000 0.296 197 A C -1.310 175.442 177.584 -1.387 0.000 1.094 197 A CA -0.877 50.675 52.037 -0.808 0.000 0.718 197 A CB 0.570 19.188 19.000 -0.638 0.000 1.307 197 A HN 0.304 nan 8.150 nan 0.000 0.408 198 F N 2.877 122.002 119.950 -1.374 0.000 2.628 198 F HA 0.244 4.771 4.527 -0.001 0.000 0.362 198 F C -0.971 174.517 175.800 -0.521 0.000 1.148 198 F CA -0.540 56.871 58.000 -0.981 0.000 1.352 198 F CB 0.951 39.681 39.000 -0.449 0.000 1.081 198 F HN 0.407 nan 8.300 nan 0.000 0.605 199 P HA -0.033 nan 4.420 nan 0.000 0.245 199 P C 0.778 177.740 177.300 -0.564 0.000 1.212 199 P CA 0.822 62.968 63.100 -1.590 0.000 0.774 199 P CB -0.264 30.716 31.700 -1.200 0.000 0.999 200 F N -0.642 119.103 119.950 -0.342 0.000 2.619 200 F HA -0.302 4.225 4.527 -0.000 0.000 0.604 200 F C 1.667 177.465 175.800 -0.003 0.000 0.498 200 F CA 2.170 60.087 58.000 -0.138 0.000 0.749 200 F CB -2.034 36.927 39.000 -0.065 0.000 1.621 200 F HN 0.057 nan 8.300 nan 0.000 0.256 201 E N 0.263 120.536 120.200 0.122 0.000 2.385 201 E HA 0.073 4.423 4.350 -0.001 0.000 0.194 201 E C 0.275 176.971 176.600 0.160 0.000 1.013 201 E CA 0.869 57.348 56.400 0.131 0.000 0.866 201 E CB 0.187 29.905 29.700 0.031 0.000 0.832 201 E HN 0.372 nan 8.360 nan 0.000 0.500 202 K N -1.991 118.443 120.400 0.056 0.000 2.522 202 K HA 0.546 4.866 4.320 -0.001 0.000 0.275 202 K C -0.004 176.403 176.600 -0.322 0.000 1.006 202 K CA -0.201 56.100 56.287 0.022 0.000 0.890 202 K CB 2.262 34.804 32.500 0.070 0.000 1.475 202 K HN -0.010 nan 8.250 nan 0.000 0.441 203 G N 0.132 108.556 108.800 -0.628 0.000 2.192 203 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.193 203 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.193 203 G C -0.531 174.105 174.900 -0.439 0.000 0.999 203 G CA -0.622 43.836 45.100 -1.069 0.000 0.659 203 G HN 0.272 nan 8.290 nan 0.000 0.503 204 F N 0.117 119.985 119.950 -0.137 0.000 2.410 204 F HA 0.540 5.067 4.527 -0.001 0.000 0.334 204 F C 1.603 177.408 175.800 0.007 0.000 1.134 204 F CA -0.298 57.687 58.000 -0.025 0.000 1.227 204 F CB 0.822 39.813 39.000 -0.015 0.000 1.194 204 F HN -0.019 nan 8.300 nan 0.000 0.571 205 L N 1.801 123.144 121.223 0.200 0.000 2.187 205 L HA -0.195 4.145 4.340 -0.001 0.000 0.213 205 L C 1.708 178.656 176.870 0.130 0.000 1.100 205 L CA 1.869 56.788 54.840 0.132 0.000 0.765 205 L CB -0.747 41.378 42.059 0.110 0.000 0.904 205 L HN 0.603 nan 8.230 nan 0.000 0.437 206 E N -0.222 120.069 120.200 0.151 0.000 2.482 206 E HA -0.030 4.319 4.350 -0.001 0.000 0.196 206 E C 0.280 176.957 176.600 0.129 0.000 1.047 206 E CA 0.257 56.724 56.400 0.111 0.000 0.869 206 E CB -0.296 29.452 29.700 0.081 0.000 0.836 206 E HN 0.538 nan 8.360 nan 0.000 0.520 207 E N 0.775 121.078 120.200 0.172 0.000 1.932 207 E HA 0.165 4.514 4.350 -0.001 0.000 0.275 207 E C 0.055 176.794 176.600 0.232 0.000 1.159 207 E CA -0.009 56.543 56.400 0.253 0.000 0.905 207 E CB 0.302 30.148 29.700 0.243 0.000 1.059 207 E HN 0.245 nan 8.360 nan 0.000 0.400 208 I N 2.126 122.769 120.570 0.121 0.000 3.936 208 I HA 0.280 4.449 4.170 -0.001 0.000 0.330 208 I C 0.783 176.760 176.117 -0.234 0.000 1.509 208 I CA -0.263 61.023 61.300 -0.022 0.000 1.126 208 I CB 0.148 38.136 38.000 -0.021 0.000 1.115 208 I HN 0.611 nan 8.210 nan 0.000 0.424 209 G N 1.717 110.145 108.800 -0.620 0.000 2.498 209 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.651 209 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.651 209 G C -1.024 173.373 174.900 -0.839 0.000 1.284 209 G CA -0.753 43.594 45.100 -1.254 0.000 0.950 209 G HN 0.272 nan 8.290 nan 0.000 0.511 210 E N -0.920 118.938 120.200 -0.570 0.000 2.372 210 E HA 0.543 4.892 4.350 -0.001 0.000 0.279 210 E C 0.831 177.370 176.600 -0.101 0.000 0.946 210 E CA 0.466 56.749 56.400 -0.194 0.000 0.769 210 E CB 1.469 31.152 29.700 -0.030 0.000 1.230 210 E HN 2.480 nan 8.360 nan 0.000 0.442 211 G N 3.643 112.419 108.800 -0.040 0.000 2.611 211 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.301 211 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.301 211 G C 0.757 175.642 174.900 -0.026 0.000 1.233 211 G CA 0.496 45.584 45.100 -0.020 0.000 0.993 211 G HN 0.567 nan 8.290 nan 0.000 0.553 212 K N 1.347 121.727 120.400 -0.033 0.000 2.152 212 K HA -0.065 4.255 4.320 -0.001 0.000 0.206 212 K C 2.554 179.088 176.600 -0.111 0.000 1.048 212 K CA 1.735 57.988 56.287 -0.056 0.000 0.933 212 K CB -0.897 31.563 32.500 -0.067 0.000 0.721 212 K HN 0.750 nan 8.250 nan 0.000 0.447 213 G N 1.195 109.927 108.800 -0.113 0.000 2.985 213 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.209 213 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.209 213 G C 0.393 175.276 174.900 -0.028 0.000 1.165 213 G CA -0.335 44.689 45.100 -0.127 0.000 0.776 213 G HN 0.187 nan 8.290 nan 0.000 0.541 214 K N 0.696 121.083 120.400 -0.022 0.000 2.412 214 K HA 0.379 4.699 4.320 -0.001 0.000 0.284 214 K C 1.254 177.909 176.600 0.092 0.000 1.046 214 K CA 0.774 57.038 56.287 -0.038 0.000 0.999 214 K CB 0.022 32.507 32.500 -0.026 0.000 0.941 214 K HN 0.196 nan 8.250 nan 0.000 0.474 215 G N 3.738 112.529 108.800 -0.014 0.000 2.179 215 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.220 215 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.220 215 G C -0.123 174.576 174.900 -0.335 0.000 0.990 215 G CA -0.058 44.988 45.100 -0.090 0.000 0.646 215 G HN 0.656 nan 8.290 nan 0.000 0.517 216 Y N 1.235 121.319 120.300 -0.360 0.000 2.681 216 Y HA 0.452 5.002 4.550 -0.001 0.000 0.267 216 Y C 0.792 175.988 175.900 -1.173 0.000 1.166 216 Y CA -0.638 56.989 58.100 -0.788 0.000 1.209 216 Y CB 0.503 38.727 38.460 -0.393 0.000 1.161 216 Y HN 0.287 nan 8.280 nan 0.000 0.534 217 N N 1.021 119.299 118.700 -0.702 0.000 2.310 217 N HA 0.393 5.132 4.740 -0.001 0.000 0.292 217 N C -2.109 173.261 175.510 -0.233 0.000 1.049 217 N CA -0.308 52.502 53.050 -0.400 0.000 0.849 217 N CB 1.908 40.373 38.487 -0.037 0.000 1.532 217 N HN 0.216 nan 8.380 nan 0.000 0.479 218 L N 3.300 124.484 121.223 -0.064 0.000 2.446 218 L HA 0.473 4.812 4.340 -0.001 0.000 0.268 218 L C -1.430 175.536 176.870 0.160 0.000 0.975 218 L CA -0.709 54.187 54.840 0.092 0.000 0.848 218 L CB 1.333 43.526 42.059 0.222 0.000 1.225 218 L HN 0.522 nan 8.230 nan 0.000 0.410 219 N N 5.904 124.693 118.700 0.149 0.000 2.421 219 N HA 0.483 5.222 4.740 -0.001 0.000 0.285 219 N C -0.719 174.809 175.510 0.029 0.000 1.027 219 N CA -0.427 52.730 53.050 0.178 0.000 0.918 219 N CB 2.532 41.134 38.487 0.193 0.000 1.152 219 N HN 0.431 nan 8.380 nan 0.000 0.485 220 I N 3.575 124.070 120.570 -0.124 0.000 2.460 220 I HA 0.299 4.469 4.170 -0.001 0.000 0.277 220 I C -2.383 173.541 176.117 -0.322 0.000 1.057 220 I CA -2.151 59.065 61.300 -0.141 0.000 1.179 220 I CB 0.835 38.786 38.000 -0.083 0.000 1.329 220 I HN 0.058 nan 8.210 nan 0.000 0.478 221 P HA 0.392 nan 4.420 nan 0.000 0.281 221 P C -0.600 176.703 177.300 0.005 0.000 1.252 221 P CA -0.163 62.829 63.100 -0.180 0.000 0.778 221 P CB 0.985 32.636 31.700 -0.080 0.000 0.895 222 L N 5.028 126.335 121.223 0.140 0.000 2.341 222 L HA 0.614 4.954 4.340 -0.001 0.000 0.267 222 L C -2.128 175.001 176.870 0.432 0.000 1.009 222 L CA -2.635 52.353 54.840 0.246 0.000 0.819 222 L CB 2.451 44.637 42.059 0.211 0.000 1.323 222 L HN 0.208 nan 8.230 nan 0.000 0.425 223 P HA 0.144 nan 4.420 nan 0.000 0.274 223 P C -1.210 176.271 177.300 0.302 0.000 1.256 223 P CA -0.571 62.718 63.100 0.316 0.000 0.795 223 P CB 0.785 32.569 31.700 0.139 0.000 1.038 224 K N -0.198 120.194 120.400 -0.014 0.000 2.380 224 K HA 0.292 4.612 4.320 -0.001 0.000 0.267 224 K C 1.172 177.798 176.600 0.043 0.000 0.990 224 K CA 0.677 56.915 56.287 -0.082 0.000 0.946 224 K CB -0.533 31.759 32.500 -0.347 0.000 0.937 224 K HN 0.843 nan 8.250 nan 0.000 0.491 225 G N 1.283 110.138 108.800 0.092 0.000 2.153 225 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.252 225 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.252 225 G C -0.087 174.842 174.900 0.048 0.000 0.994 225 G CA -0.073 45.066 45.100 0.065 0.000 0.698 225 G HN 0.462 nan 8.290 nan 0.000 0.521 226 L N 1.318 122.569 121.223 0.046 0.000 2.578 226 L HA 0.390 4.730 4.340 -0.001 0.000 0.279 226 L C 0.743 177.572 176.870 -0.068 0.000 1.227 226 L CA 0.559 55.335 54.840 -0.107 0.000 0.900 226 L CB 0.224 41.965 42.059 -0.531 0.000 1.144 226 L HN 0.628 nan 8.230 nan 0.000 0.496 227 N N 1.541 120.225 118.700 -0.027 0.000 2.563 227 N HA 0.288 5.028 4.740 -0.001 0.000 0.288 227 N C 0.276 175.832 175.510 0.076 0.000 1.246 227 N CA -0.576 52.490 53.050 0.025 0.000 0.946 227 N CB 0.372 38.885 38.487 0.042 0.000 1.213 227 N HN 0.478 nan 8.380 nan 0.000 0.578 228 D N -0.578 119.908 120.400 0.143 0.000 2.123 228 D HA -0.148 4.492 4.640 -0.001 0.000 0.196 228 D C 0.976 177.449 176.300 0.287 0.000 0.992 228 D CA 1.209 55.364 54.000 0.259 0.000 0.833 228 D CB -0.277 40.772 40.800 0.415 0.000 0.954 228 D HN 0.517 nan 8.370 nan 0.000 0.455 229 N N 0.850 119.669 118.700 0.199 0.000 2.166 229 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 229 N C 1.638 177.234 175.510 0.143 0.000 1.019 229 N CA 0.732 53.869 53.050 0.145 0.000 0.856 229 N CB -0.045 38.479 38.487 0.061 0.000 0.993 229 N HN 0.452 nan 8.380 nan 0.000 0.426 230 E N 0.074 120.335 120.200 0.101 0.000 2.072 230 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 230 E C 1.648 178.347 176.600 0.164 0.000 0.985 230 E CA 0.577 57.026 56.400 0.081 0.000 0.801 230 E CB -0.182 29.521 29.700 0.005 0.000 0.750 230 E HN 0.226 nan 8.360 nan 0.000 0.452 231 F N 1.628 121.575 119.950 -0.004 0.000 2.075 231 F HA -0.160 4.366 4.527 -0.001 0.000 0.297 231 F C 1.950 177.793 175.800 0.071 0.000 1.113 231 F CA 1.358 59.349 58.000 -0.016 0.000 1.218 231 F CB -0.206 38.773 39.000 -0.036 0.000 0.984 231 F HN -0.101 nan 8.300 nan 0.000 0.472 232 L N -1.126 120.191 121.223 0.156 0.000 2.083 232 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 232 L C 2.420 179.301 176.870 0.018 0.000 1.083 232 L CA 1.313 56.184 54.840 0.050 0.000 0.752 232 L CB -0.952 41.215 42.059 0.180 0.000 0.899 232 L HN 0.230 nan 8.230 nan 0.000 0.433 233 F N 1.170 121.089 119.950 -0.050 0.000 2.069 233 F HA -0.271 4.256 4.527 -0.001 0.000 0.298 233 F C 2.480 178.222 175.800 -0.096 0.000 1.113 233 F CA 1.504 59.468 58.000 -0.059 0.000 1.214 233 F CB -0.287 38.691 39.000 -0.036 0.000 0.978 233 F HN -0.010 nan 8.300 nan 0.000 0.474 234 A N 0.938 123.787 122.820 0.049 0.000 1.908 234 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 234 A C 2.404 179.835 177.584 -0.255 0.000 1.181 234 A CA 1.738 53.711 52.037 -0.106 0.000 0.627 234 A CB -1.251 17.727 19.000 -0.036 0.000 0.818 234 A HN 0.587 nan 8.150 nan 0.000 0.445 235 L N -0.463 120.567 121.223 -0.322 0.000 1.994 235 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 235 L C 2.605 179.335 176.870 -0.234 0.000 1.071 235 L CA 2.258 56.909 54.840 -0.315 0.000 0.745 235 L CB -0.586 41.240 42.059 -0.390 0.000 0.892 235 L HN 0.550 nan 8.230 nan 0.000 0.431 236 E N -0.245 119.813 120.200 -0.236 0.000 2.058 236 E HA -0.318 4.032 4.350 -0.001 0.000 0.194 236 E C 2.107 178.552 176.600 -0.259 0.000 0.997 236 E CA 1.554 57.820 56.400 -0.223 0.000 0.801 236 E CB -0.066 29.511 29.700 -0.205 0.000 0.746 236 E HN 0.355 nan 8.360 nan 0.000 0.450 237 K N 0.836 121.016 120.400 -0.368 0.000 2.057 237 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 237 K C 2.334 178.804 176.600 -0.217 0.000 1.050 237 K CA 1.530 57.605 56.287 -0.353 0.000 0.935 237 K CB 0.017 32.178 32.500 -0.566 0.000 0.715 237 K HN 0.114 nan 8.250 nan 0.000 0.439 238 S N 0.561 116.149 115.700 -0.186 0.000 2.387 238 S HA -0.093 4.377 4.470 -0.001 0.000 0.226 238 S C 1.979 176.532 174.600 -0.078 0.000 1.026 238 S CA 0.814 58.953 58.200 -0.102 0.000 0.972 238 S CB -0.528 62.627 63.200 -0.075 0.000 0.814 238 S HN 0.285 nan 8.310 nan 0.000 0.477 239 L N 1.322 122.488 121.223 -0.095 0.000 2.131 239 L HA -0.056 4.284 4.340 -0.001 0.000 0.210 239 L C 2.982 179.803 176.870 -0.082 0.000 1.092 239 L CA 1.814 56.627 54.840 -0.045 0.000 0.759 239 L CB -0.587 41.427 42.059 -0.075 0.000 0.903 239 L HN 0.471 nan 8.230 nan 0.000 0.435 240 E N 0.909 121.033 120.200 -0.127 0.000 2.106 240 E HA -0.205 4.145 4.350 -0.001 0.000 0.192 240 E C 2.304 178.851 176.600 -0.090 0.000 0.984 240 E CA 0.973 57.297 56.400 -0.127 0.000 0.806 240 E CB 0.031 29.648 29.700 -0.138 0.000 0.750 240 E HN 0.462 nan 8.360 nan 0.000 0.458 241 I N 0.325 120.849 120.570 -0.077 0.000 2.226 241 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 241 I C 2.299 178.374 176.117 -0.070 0.000 1.100 241 I CA 0.711 61.981 61.300 -0.051 0.000 1.374 241 I CB -0.158 37.829 38.000 -0.021 0.000 1.057 241 I HN 0.083 nan 8.210 nan 0.000 0.413 242 V N 0.996 120.841 119.914 -0.116 0.000 2.307 242 V HA -0.300 3.820 4.120 -0.001 0.000 0.245 242 V C 2.532 178.560 176.094 -0.109 0.000 1.045 242 V CA 1.938 64.053 62.300 -0.308 0.000 1.024 242 V CB -0.724 30.864 31.823 -0.393 0.000 0.651 242 V HN 0.421 nan 8.190 nan 0.000 0.449 243 K N 0.240 120.664 120.400 0.040 0.000 2.103 243 K HA -0.247 4.073 4.320 -0.001 0.000 0.207 243 K C 1.975 178.575 176.600 0.001 0.000 1.048 243 K CA 1.994 58.316 56.287 0.059 0.000 0.930 243 K CB -0.145 32.283 32.500 -0.121 0.000 0.716 243 K HN 0.596 nan 8.250 nan 0.000 0.444 244 E N -0.273 119.909 120.200 -0.030 0.000 2.347 244 E HA -0.089 4.261 4.350 -0.001 0.000 0.196 244 E C 1.469 178.068 176.600 -0.002 0.000 1.008 244 E CA 0.748 57.134 56.400 -0.023 0.000 0.852 244 E CB 0.427 30.109 29.700 -0.031 0.000 0.783 244 E HN 0.143 nan 8.360 nan 0.000 0.505 245 V N -0.207 119.707 119.914 0.001 0.000 3.612 245 V HA 0.140 4.259 4.120 -0.001 0.000 0.268 245 V C -0.338 175.835 176.094 0.132 0.000 1.365 245 V CA 0.116 62.434 62.300 0.029 0.000 1.044 245 V CB 0.465 32.281 31.823 -0.012 0.000 0.820 245 V HN 0.070 nan 8.190 nan 0.000 0.444 246 F N 0.946 120.828 119.950 -0.114 0.000 2.557 246 F HA 0.667 5.193 4.527 -0.000 0.000 0.316 246 F C -0.647 175.152 175.800 -0.002 0.000 1.141 246 F CA -0.814 57.150 58.000 -0.060 0.000 0.922 246 F CB 1.951 40.811 39.000 -0.233 0.000 1.194 246 F HN -0.108 nan 8.300 nan 0.000 0.443 247 E N 6.930 126.931 120.200 -0.332 0.000 2.103 247 E HA 0.365 4.715 4.350 -0.001 0.000 0.254 247 E C -2.517 173.857 176.600 -0.376 0.000 0.940 247 E CA -2.203 54.082 56.400 -0.192 0.000 0.771 247 E CB 0.840 30.475 29.700 -0.109 0.000 1.153 247 E HN 0.226 nan 8.360 nan 0.000 0.428 248 P HA 0.022 nan 4.420 nan 0.000 0.268 248 P C 0.127 177.432 177.300 0.008 0.000 1.205 248 P CA 0.049 63.067 63.100 -0.137 0.000 0.771 248 P CB 0.918 32.610 31.700 -0.013 0.000 0.858 249 E N 0.431 120.676 120.200 0.074 0.000 2.250 249 E HA 0.147 4.497 4.350 -0.001 0.000 0.192 249 E C 0.282 177.028 176.600 0.244 0.000 0.986 249 E CA 0.378 56.898 56.400 0.201 0.000 0.849 249 E CB 0.494 30.398 29.700 0.339 0.000 0.797 249 E HN 0.161 nan 8.360 nan 0.000 0.482 250 V N 0.109 120.104 119.914 0.135 0.000 3.167 250 V HA 0.363 4.483 4.120 -0.001 0.000 0.293 250 V C -2.139 173.937 176.094 -0.031 0.000 1.379 250 V CA -0.981 61.312 62.300 -0.012 0.000 1.019 250 V CB 1.736 33.377 31.823 -0.302 0.000 1.115 250 V HN 0.226 nan 8.190 nan 0.000 0.442 251 Y N 4.395 124.547 120.300 -0.246 0.000 2.553 251 Y HA 0.920 5.470 4.550 -0.001 0.000 0.347 251 Y C -1.865 173.854 175.900 -0.302 0.000 1.019 251 Y CA -1.451 56.506 58.100 -0.239 0.000 1.032 251 Y CB 1.830 40.128 38.460 -0.269 0.000 1.284 251 Y HN 0.534 nan 8.280 nan 0.000 0.466 252 L N 3.910 125.077 121.223 -0.094 0.000 2.362 252 L HA 0.671 5.010 4.340 -0.001 0.000 0.271 252 L C -1.282 175.622 176.870 0.056 0.000 1.002 252 L CA -0.832 53.927 54.840 -0.135 0.000 0.818 252 L CB 1.963 44.045 42.059 0.039 0.000 1.298 252 L HN 0.752 nan 8.230 nan 0.000 0.420 253 L N 2.575 123.847 121.223 0.080 0.000 2.381 253 L HA 0.669 5.008 4.340 -0.001 0.000 0.274 253 L C -0.756 176.203 176.870 0.149 0.000 0.988 253 L CA -0.286 54.644 54.840 0.150 0.000 0.824 253 L CB 1.859 44.191 42.059 0.455 0.000 1.263 253 L HN 0.765 nan 8.230 nan 0.000 0.410 254 Q N 4.791 124.616 119.800 0.042 0.000 2.293 254 Q HA 0.666 5.006 4.340 -0.001 0.000 0.261 254 Q C -1.672 174.465 176.000 0.228 0.000 0.960 254 Q CA -0.271 55.626 55.803 0.156 0.000 0.882 254 Q CB 1.743 30.575 28.738 0.156 0.000 1.275 254 Q HN 0.763 nan 8.270 nan 0.000 0.445 255 L N 3.433 124.855 121.223 0.331 0.000 2.892 255 L HA 0.524 4.863 4.340 -0.001 0.000 0.251 255 L C 0.503 177.784 176.870 0.685 0.000 1.339 255 L CA -0.867 54.263 54.840 0.483 0.000 0.900 255 L CB 0.741 43.040 42.059 0.399 0.000 1.246 255 L HN 0.925 nan 8.230 nan 0.000 0.524 256 G N -0.151 108.905 108.800 0.427 0.000 2.491 256 G HA2 0.198 4.158 3.960 -0.001 0.000 0.238 256 G HA3 0.198 4.158 3.960 -0.001 0.000 0.238 256 G C 1.026 175.987 174.900 0.101 0.000 1.277 256 G CA 0.268 45.520 45.100 0.255 0.000 0.851 256 G HN 0.446 nan 8.290 nan 0.000 0.573 257 T N -1.620 112.763 114.554 -0.285 0.000 3.086 257 T HA 0.026 4.376 4.350 -0.001 0.000 0.250 257 T C 1.380 175.857 174.700 -0.371 0.000 1.074 257 T CA 0.750 62.489 62.100 -0.601 0.000 0.988 257 T CB 0.149 68.459 68.868 -0.930 0.000 0.988 257 T HN 0.515 nan 8.240 nan 0.000 0.530 258 D N 2.301 122.603 120.400 -0.164 0.000 2.309 258 D HA -0.075 4.564 4.640 -0.001 0.000 0.212 258 D C -0.589 175.679 176.300 -0.053 0.000 0.968 258 D CA 0.252 54.230 54.000 -0.037 0.000 0.882 258 D CB -1.412 39.503 40.800 0.193 0.000 0.918 258 D HN 0.369 nan 8.370 nan 0.000 0.503 259 P HA -0.036 nan 4.420 nan 0.000 0.233 259 P C 0.624 177.909 177.300 -0.026 0.000 1.167 259 P CA 0.226 63.344 63.100 0.030 0.000 0.770 259 P CB 0.076 31.780 31.700 0.007 0.000 0.837 260 L N 0.113 121.251 121.223 -0.141 0.000 2.461 260 L HA 0.022 4.362 4.340 -0.001 0.000 0.272 260 L C 2.222 179.050 176.870 -0.071 0.000 1.197 260 L CA -0.598 54.154 54.840 -0.147 0.000 0.836 260 L CB 0.062 41.972 42.059 -0.247 0.000 1.105 260 L HN -0.134 nan 8.230 nan 0.000 0.477 261 L N 2.234 123.429 121.223 -0.046 0.000 2.051 261 L HA -0.237 4.103 4.340 -0.001 0.000 0.214 261 L C 2.051 178.913 176.870 -0.014 0.000 1.076 261 L CA 1.965 56.804 54.840 -0.002 0.000 0.758 261 L CB -0.478 41.587 42.059 0.010 0.000 0.890 261 L HN 0.647 nan 8.230 nan 0.000 0.433 262 E N -0.486 119.658 120.200 -0.092 0.000 2.418 262 E HA -0.073 4.277 4.350 -0.001 0.000 0.197 262 E C 0.295 176.803 176.600 -0.153 0.000 1.026 262 E CA 0.472 56.754 56.400 -0.196 0.000 0.862 262 E CB -0.286 29.128 29.700 -0.478 0.000 0.799 262 E HN 0.443 nan 8.360 nan 0.000 0.518 263 D N -0.349 120.005 120.400 -0.076 0.000 2.317 263 D HA -0.028 4.612 4.640 -0.001 0.000 0.234 263 D C 0.339 176.656 176.300 0.029 0.000 1.112 263 D CA -0.506 53.483 54.000 -0.019 0.000 0.840 263 D CB 0.516 41.281 40.800 -0.059 0.000 1.078 263 D HN 0.118 nan 8.370 nan 0.000 0.486 264 Y N 3.140 123.479 120.300 0.065 0.000 2.571 264 Y HA 0.117 4.667 4.550 -0.001 0.000 0.294 264 Y C 1.334 177.197 175.900 -0.062 0.000 1.141 264 Y CA 0.406 58.508 58.100 0.003 0.000 1.308 264 Y CB -0.343 38.100 38.460 -0.028 0.000 1.002 264 Y HN 0.357 nan 8.280 nan 0.000 0.551 265 L N 1.212 122.182 121.223 -0.420 0.000 2.610 265 L HA 0.067 4.406 4.340 -0.001 0.000 0.232 265 L C 0.598 177.441 176.870 -0.044 0.000 1.149 265 L CA 0.584 55.248 54.840 -0.294 0.000 0.872 265 L CB -0.470 41.262 42.059 -0.545 0.000 0.992 265 L HN 0.454 nan 8.230 nan 0.000 0.447 266 S N -2.076 113.590 115.700 -0.055 0.000 2.569 266 S HA 0.398 4.868 4.470 -0.001 0.000 0.280 266 S C 0.261 174.848 174.600 -0.021 0.000 1.111 266 S CA -0.930 57.181 58.200 -0.148 0.000 0.887 266 S CB 2.038 65.077 63.200 -0.269 0.000 1.095 266 S HN -0.121 nan 8.310 nan 0.000 0.476 267 K N 1.379 121.784 120.400 0.010 0.000 2.437 267 K HA 0.315 4.635 4.320 -0.001 0.000 0.198 267 K C -0.556 176.218 176.600 0.290 0.000 1.024 267 K CA -0.074 56.291 56.287 0.130 0.000 1.148 267 K CB -0.436 32.124 32.500 0.099 0.000 0.860 267 K HN 0.667 nan 8.250 nan 0.000 0.515 268 F N 1.477 121.449 119.950 0.035 0.000 2.384 268 F HA 0.179 4.705 4.527 -0.000 0.000 0.338 268 F C 0.898 176.686 175.800 -0.020 0.000 1.103 268 F CA -0.735 57.268 58.000 0.005 0.000 1.157 268 F CB 0.825 39.801 39.000 -0.041 0.000 1.167 268 F HN -0.054 nan 8.300 nan 0.000 0.529 269 N N 4.547 123.334 118.700 0.145 0.000 2.660 269 N HA 0.265 5.004 4.740 -0.001 0.000 0.316 269 N C -0.576 174.942 175.510 0.014 0.000 1.774 269 N CA -0.065 53.023 53.050 0.065 0.000 0.946 269 N CB 0.655 39.175 38.487 0.055 0.000 1.322 269 N HN 0.359 nan 8.380 nan 0.000 0.492 270 L N 0.355 121.565 121.223 -0.022 0.000 2.456 270 L HA 0.384 4.724 4.340 -0.001 0.000 0.257 270 L C 1.206 178.027 176.870 -0.081 0.000 1.162 270 L CA -0.468 54.331 54.840 -0.069 0.000 0.808 270 L CB 0.620 42.579 42.059 -0.167 0.000 1.136 270 L HN 0.166 nan 8.230 nan 0.000 0.466 271 S N -0.966 114.670 115.700 -0.106 0.000 2.651 271 S HA 0.254 4.723 4.470 -0.001 0.000 0.291 271 S C 0.427 174.922 174.600 -0.176 0.000 1.141 271 S CA -0.810 57.294 58.200 -0.159 0.000 1.027 271 S CB 1.303 64.347 63.200 -0.260 0.000 1.043 271 S HN 0.636 nan 8.310 nan 0.000 0.530 272 N N 0.306 118.909 118.700 -0.161 0.000 2.223 272 N HA -0.089 4.650 4.740 -0.001 0.000 0.185 272 N C 1.364 176.837 175.510 -0.062 0.000 1.016 272 N CA 0.915 53.912 53.050 -0.089 0.000 0.863 272 N CB -0.267 38.174 38.487 -0.076 0.000 0.983 272 N HN 0.405 nan 8.380 nan 0.000 0.429 273 V N 1.125 120.866 119.914 -0.288 0.000 2.548 273 V HA -0.130 3.990 4.120 -0.001 0.000 0.249 273 V C 2.268 178.050 176.094 -0.520 0.000 1.055 273 V CA 1.643 63.682 62.300 -0.436 0.000 1.065 273 V CB -0.580 30.786 31.823 -0.762 0.000 0.681 273 V HN 0.329 nan 8.190 nan 0.000 0.462 274 A N -0.574 121.880 122.820 -0.610 0.000 1.968 274 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 274 A C 2.049 179.700 177.584 0.112 0.000 1.169 274 A CA 1.376 53.278 52.037 -0.224 0.000 0.638 274 A CB -0.595 18.381 19.000 -0.040 0.000 0.812 274 A HN 0.509 nan 8.150 nan 0.000 0.446 275 F N 0.493 120.401 119.950 -0.070 0.000 2.134 275 F HA -0.153 4.374 4.527 -0.001 0.000 0.299 275 F C 1.852 177.707 175.800 0.092 0.000 1.097 275 F CA 1.763 59.775 58.000 0.020 0.000 1.264 275 F CB -0.247 38.717 39.000 -0.059 0.000 1.001 275 F HN 0.217 nan 8.300 nan 0.000 0.479 276 L N 0.319 121.581 121.223 0.064 0.000 2.056 276 L HA -0.212 4.127 4.340 -0.001 0.000 0.207 276 L C 2.412 179.332 176.870 0.083 0.000 1.078 276 L CA 1.590 56.437 54.840 0.012 0.000 0.749 276 L CB -0.527 41.569 42.059 0.063 0.000 0.901 276 L HN 0.104 nan 8.230 nan 0.000 0.433 277 K N -0.185 120.289 120.400 0.122 0.000 2.147 277 K HA -0.151 4.169 4.320 -0.001 0.000 0.205 277 K C 2.067 178.744 176.600 0.128 0.000 1.049 277 K CA 1.186 57.576 56.287 0.171 0.000 0.936 277 K CB -0.180 32.510 32.500 0.317 0.000 0.722 277 K HN 0.459 nan 8.250 nan 0.000 0.446 278 A N 1.290 124.198 122.820 0.146 0.000 1.877 278 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 278 A C 1.973 179.589 177.584 0.053 0.000 1.186 278 A CA 1.279 53.391 52.037 0.125 0.000 0.620 278 A CB -0.720 18.456 19.000 0.294 0.000 0.822 278 A HN 0.368 nan 8.150 nan 0.000 0.443 279 F N 1.722 121.574 119.950 -0.164 0.000 2.095 279 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 279 F C 1.942 177.663 175.800 -0.132 0.000 1.104 279 F CA 2.151 60.023 58.000 -0.213 0.000 1.232 279 F CB -0.316 38.466 39.000 -0.363 0.000 0.987 279 F HN 0.222 nan 8.300 nan 0.000 0.475 280 N N 0.795 119.396 118.700 -0.166 0.000 2.331 280 N HA -0.104 4.636 4.740 -0.001 0.000 0.180 280 N C 2.106 177.508 175.510 -0.180 0.000 1.019 280 N CA 1.485 54.391 53.050 -0.239 0.000 0.881 280 N CB -0.348 38.103 38.487 -0.059 0.000 0.972 280 N HN 0.396 nan 8.380 nan 0.000 0.435 281 I N 0.333 120.838 120.570 -0.108 0.000 2.315 281 I HA -0.189 3.981 4.170 -0.001 0.000 0.248 281 I C 1.993 178.025 176.117 -0.142 0.000 1.117 281 I CA 0.667 61.905 61.300 -0.103 0.000 1.404 281 I CB -0.101 37.859 38.000 -0.067 0.000 1.071 281 I HN -0.099 nan 8.210 nan 0.000 0.419 282 V N 0.901 120.726 119.914 -0.147 0.000 2.358 282 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 282 V C 2.511 178.521 176.094 -0.140 0.000 1.047 282 V CA 1.819 64.042 62.300 -0.129 0.000 1.035 282 V CB -0.695 31.074 31.823 -0.091 0.000 0.658 282 V HN 0.378 nan 8.190 nan 0.000 0.452 283 R N -0.106 120.280 120.500 -0.190 0.000 2.120 283 R HA -0.149 4.191 4.340 -0.001 0.000 0.234 283 R C 2.204 178.451 176.300 -0.088 0.000 1.123 283 R CA 1.485 57.523 56.100 -0.105 0.000 0.975 283 R CB -0.254 29.894 30.300 -0.254 0.000 0.866 283 R HN 0.627 nan 8.270 nan 0.000 0.446 284 E N 0.012 120.130 120.200 -0.136 0.000 2.208 284 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 284 E C 1.826 178.316 176.600 -0.184 0.000 0.988 284 E CA 1.010 57.333 56.400 -0.128 0.000 0.828 284 E CB 0.207 29.834 29.700 -0.122 0.000 0.763 284 E HN 0.127 nan 8.360 nan 0.000 0.478 285 V N -0.238 119.515 119.914 -0.268 0.000 2.500 285 V HA -0.093 4.027 4.120 -0.001 0.000 0.243 285 V C 1.267 176.953 176.094 -0.679 0.000 1.039 285 V CA 1.358 63.351 62.300 -0.512 0.000 1.053 285 V CB -0.133 31.290 31.823 -0.667 0.000 0.695 285 V HN 0.193 nan 8.190 nan 0.000 0.463 286 F N -0.246 119.591 119.950 -0.187 0.000 2.661 286 F HA 0.583 5.109 4.527 -0.001 0.000 0.306 286 F C 1.415 177.254 175.800 0.065 0.000 1.094 286 F CA 0.525 58.434 58.000 -0.150 0.000 1.254 286 F CB 0.465 39.189 39.000 -0.460 0.000 1.040 286 F HN 0.279 nan 8.300 nan 0.000 0.562 287 G N 0.683 109.594 108.800 0.186 0.000 2.593 287 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.237 287 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.237 287 G C -0.523 174.612 174.900 0.390 0.000 1.312 287 G CA -0.889 44.349 45.100 0.229 0.000 0.896 287 G HN 0.047 nan 8.290 nan 0.000 0.574 288 E N 1.034 121.441 120.200 0.344 0.000 2.354 288 E HA 0.563 4.913 4.350 -0.001 0.000 0.269 288 E C 0.756 177.426 176.600 0.116 0.000 1.036 288 E CA 0.625 57.237 56.400 0.355 0.000 0.876 288 E CB 1.110 31.018 29.700 0.346 0.000 1.009 288 E HN 1.156 nan 8.360 nan 0.000 0.416 289 G N 0.214 108.697 108.800 -0.529 0.000 2.975 289 G HA2 0.459 4.419 3.960 -0.001 0.000 0.291 289 G HA3 0.459 4.419 3.960 -0.001 0.000 0.291 289 G C -1.111 172.689 174.900 -1.832 0.000 1.334 289 G CA -0.537 43.532 45.100 -1.718 0.000 0.843 289 G HN 0.283 nan 8.290 nan 0.000 0.548 290 V N 0.720 119.670 119.914 -1.606 0.000 2.407 290 V HA 0.383 4.503 4.120 -0.001 0.000 0.278 290 V C -1.092 174.553 176.094 -0.747 0.000 1.037 290 V CA -0.353 61.315 62.300 -1.052 0.000 0.900 290 V CB 0.321 31.723 31.823 -0.701 0.000 0.983 290 V HN 0.513 nan 8.190 nan 0.000 0.459 291 Y N 5.439 125.732 120.300 -0.011 0.000 2.331 291 Y HA 0.709 5.258 4.550 -0.001 0.000 0.338 291 Y C 0.107 176.162 175.900 0.259 0.000 0.992 291 Y CA -0.814 57.364 58.100 0.131 0.000 1.121 291 Y CB 1.213 39.749 38.460 0.127 0.000 1.184 291 Y HN 0.396 nan 8.280 nan 0.000 0.469 292 L N 1.948 123.390 121.223 0.365 0.000 2.323 292 L HA 0.745 5.085 4.340 -0.001 0.000 0.265 292 L C 0.763 177.797 176.870 0.274 0.000 1.012 292 L CA -1.046 53.932 54.840 0.229 0.000 0.820 292 L CB 1.852 43.994 42.059 0.138 0.000 1.334 292 L HN 0.801 nan 8.230 nan 0.000 0.427 293 G N -0.517 108.289 108.800 0.010 0.000 2.546 293 G HA2 0.682 4.642 3.960 -0.001 0.000 0.239 293 G HA3 0.682 4.642 3.960 -0.001 0.000 0.239 293 G C -0.169 174.870 174.900 0.231 0.000 1.476 293 G CA 0.221 45.345 45.100 0.040 0.000 1.064 293 G HN 0.946 nan 8.290 nan 0.000 0.561 294 G N -2.783 106.215 108.800 0.331 0.000 2.325 294 G HA2 0.570 4.530 3.960 -0.001 0.000 0.295 294 G HA3 0.570 4.530 3.960 -0.001 0.000 0.295 294 G C -0.083 174.819 174.900 0.003 0.000 1.274 294 G CA 0.123 45.272 45.100 0.082 0.000 0.857 294 G HN 1.236 nan 8.290 nan 0.000 0.499 295 G N -1.257 107.464 108.800 -0.131 0.000 2.491 295 G HA2 0.637 4.597 3.960 -0.001 0.000 0.238 295 G HA3 0.637 4.597 3.960 -0.001 0.000 0.238 295 G C 0.418 175.064 174.900 -0.424 0.000 1.277 295 G CA 0.824 45.757 45.100 -0.278 0.000 0.851 295 G HN 1.846 nan 8.290 nan 0.000 0.573 296 G N 0.138 108.350 108.800 -0.981 0.000 2.405 296 G HA2 0.401 4.361 3.960 -0.001 0.000 0.312 296 G HA3 0.401 4.361 3.960 -0.001 0.000 0.312 296 G C -0.784 173.531 174.900 -0.975 0.000 1.579 296 G CA -0.565 44.093 45.100 -0.737 0.000 0.933 296 G HN 0.552 nan 8.290 nan 0.000 0.628 297 Y N 0.319 120.464 120.300 -0.259 0.000 2.527 297 Y HA 0.334 4.884 4.550 -0.000 0.000 0.247 297 Y C 0.790 176.521 175.900 -0.282 0.000 1.138 297 Y CA -0.619 57.337 58.100 -0.241 0.000 1.228 297 Y CB 0.706 39.018 38.460 -0.247 0.000 1.252 297 Y HN 0.688 nan 8.280 nan 0.000 0.531 298 H N 3.380 122.247 119.070 -0.338 0.000 2.541 298 H HA 0.251 4.807 4.556 -0.001 0.000 0.316 298 H C -1.825 173.142 175.328 -0.602 0.000 1.043 298 H CA -2.495 53.202 56.048 -0.585 0.000 1.232 298 H CB 1.824 31.343 29.762 -0.405 0.000 1.406 298 H HN -0.169 nan 8.280 nan 0.000 0.469 299 P HA -0.264 nan 4.420 nan 0.000 0.215 299 P C 0.714 177.871 177.300 -0.237 0.000 1.153 299 P CA 1.427 64.212 63.100 -0.526 0.000 0.853 299 P CB 0.278 31.690 31.700 -0.481 0.000 0.788 300 Y N 0.602 120.665 120.300 -0.395 0.000 2.163 300 Y HA 0.001 4.551 4.550 -0.000 0.000 0.288 300 Y C 2.978 178.744 175.900 -0.224 0.000 1.136 300 Y CA 0.267 58.236 58.100 -0.220 0.000 1.147 300 Y CB -1.938 36.499 38.460 -0.040 0.000 0.987 300 Y HN -0.032 nan 8.280 nan 0.000 0.509 301 A N 0.345 123.221 122.820 0.094 0.000 1.877 301 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 301 A C 2.418 179.787 177.584 -0.359 0.000 1.186 301 A CA 1.625 53.553 52.037 -0.182 0.000 0.620 301 A CB -1.214 17.644 19.000 -0.236 0.000 0.822 301 A HN 0.493 nan 8.150 nan 0.000 0.443 302 L N -0.641 120.321 121.223 -0.435 0.000 1.989 302 L HA -0.167 4.172 4.340 -0.001 0.000 0.211 302 L C 2.769 179.321 176.870 -0.530 0.000 1.071 302 L CA 1.913 56.345 54.840 -0.680 0.000 0.749 302 L CB -0.489 41.160 42.059 -0.685 0.000 0.890 302 L HN 0.377 nan 8.230 nan 0.000 0.431 303 A N 0.168 122.728 122.820 -0.434 0.000 1.883 303 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 303 A C 2.306 179.627 177.584 -0.438 0.000 1.186 303 A CA 1.967 53.703 52.037 -0.501 0.000 0.624 303 A CB -0.620 17.812 19.000 -0.946 0.000 0.822 303 A HN 0.551 nan 8.150 nan 0.000 0.444 304 R N -0.726 119.531 120.500 -0.404 0.000 2.073 304 R HA 0.007 4.347 4.340 -0.001 0.000 0.229 304 R C 2.509 178.795 176.300 -0.022 0.000 1.120 304 R CA 1.085 57.096 56.100 -0.148 0.000 0.967 304 R CB -0.440 29.790 30.300 -0.117 0.000 0.862 304 R HN 0.511 nan 8.270 nan 0.000 0.436 305 A N 0.706 123.447 122.820 -0.132 0.000 1.873 305 A HA -0.153 4.166 4.320 -0.001 0.000 0.215 305 A C 1.576 179.298 177.584 0.229 0.000 1.186 305 A CA 0.886 52.879 52.037 -0.073 0.000 0.616 305 A CB -0.656 18.035 19.000 -0.515 0.000 0.823 305 A HN 0.370 nan 8.150 nan 0.000 0.442 306 W N 0.589 121.933 121.300 0.073 0.000 2.425 306 W HA -0.015 4.645 4.660 -0.001 0.000 0.277 306 W C 2.365 179.017 176.519 0.221 0.000 1.231 306 W CA 1.268 58.733 57.345 0.200 0.000 1.248 306 W CB -1.496 28.108 29.460 0.239 0.000 1.117 306 W HN 0.308 nan 8.180 nan 0.000 0.568 307 T N 1.029 115.832 114.554 0.414 0.000 2.746 307 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 307 T C 2.102 176.985 174.700 0.305 0.000 1.039 307 T CA 1.154 63.498 62.100 0.406 0.000 1.142 307 T CB -0.423 68.716 68.868 0.451 0.000 0.866 307 T HN 0.015 nan 8.240 nan 0.000 0.444 308 L N 0.577 121.935 121.223 0.226 0.000 2.042 308 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 308 L C 2.449 179.352 176.870 0.055 0.000 1.076 308 L CA 0.920 55.842 54.840 0.138 0.000 0.749 308 L CB -0.617 41.519 42.059 0.129 0.000 0.893 308 L HN 0.257 nan 8.230 nan 0.000 0.432 309 I N -0.813 119.770 120.570 0.022 0.000 2.226 309 I HA -0.342 3.828 4.170 -0.001 0.000 0.245 309 I C 2.346 178.349 176.117 -0.189 0.000 1.100 309 I CA 1.666 62.772 61.300 -0.324 0.000 1.374 309 I CB -1.186 36.467 38.000 -0.579 0.000 1.057 309 I HN 0.592 nan 8.210 nan 0.000 0.413 310 W N 1.297 122.538 121.300 -0.098 0.000 2.358 310 W HA -0.243 4.416 4.660 -0.001 0.000 0.303 310 W C 2.615 179.141 176.519 0.012 0.000 1.208 310 W CA 1.232 58.576 57.345 -0.001 0.000 1.274 310 W CB -0.181 29.352 29.460 0.122 0.000 1.138 310 W HN 0.148 nan 8.180 nan 0.000 0.515 311 C N 0.653 119.912 119.300 -0.069 0.000 2.429 311 C HA -0.176 4.284 4.460 -0.001 0.000 0.277 311 C C 2.640 177.523 174.990 -0.179 0.000 1.262 311 C CA 1.150 60.080 59.018 -0.146 0.000 1.733 311 C CB -1.216 26.527 27.740 0.005 0.000 2.010 311 C HN 0.353 nan 8.230 nan 0.000 0.483 312 E N 0.838 120.969 120.200 -0.114 0.000 2.031 312 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 312 E C 2.140 178.681 176.600 -0.098 0.000 0.994 312 E CA 1.260 57.626 56.400 -0.057 0.000 0.800 312 E CB -0.486 29.242 29.700 0.048 0.000 0.752 312 E HN 0.614 nan 8.360 nan 0.000 0.447 313 L N 0.078 121.198 121.223 -0.173 0.000 2.046 313 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 313 L C 2.645 179.322 176.870 -0.322 0.000 1.077 313 L CA 1.297 56.030 54.840 -0.179 0.000 0.747 313 L CB -0.452 41.505 42.059 -0.171 0.000 0.896 313 L HN 0.063 nan 8.230 nan 0.000 0.432 314 S N -0.440 114.885 115.700 -0.624 0.000 2.481 314 S HA -0.020 4.449 4.470 -0.001 0.000 0.231 314 S C 1.415 175.831 174.600 -0.307 0.000 0.996 314 S CA 0.782 58.594 58.200 -0.648 0.000 0.942 314 S CB -0.318 62.231 63.200 -1.084 0.000 0.768 314 S HN 0.668 nan 8.310 nan 0.000 0.520 315 G N 1.730 110.396 108.800 -0.223 0.000 2.182 315 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.248 315 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.248 315 G C -0.122 174.722 174.900 -0.094 0.000 1.042 315 G CA 0.329 45.358 45.100 -0.120 0.000 0.775 315 G HN 0.855 nan 8.290 nan 0.000 0.501 316 R N -1.025 119.408 120.500 -0.110 0.000 2.778 316 R HA 0.775 5.114 4.340 -0.001 0.000 0.277 316 R C -0.477 175.804 176.300 -0.031 0.000 0.977 316 R CA -1.034 55.030 56.100 -0.059 0.000 0.950 316 R CB 1.447 31.715 30.300 -0.052 0.000 1.165 316 R HN 0.008 nan 8.270 nan 0.000 0.474 317 E N 1.039 121.234 120.200 -0.009 0.000 2.398 317 E HA 0.097 4.446 4.350 -0.001 0.000 0.263 317 E C -0.659 175.952 176.600 0.019 0.000 1.046 317 E CA -0.212 56.192 56.400 0.007 0.000 0.908 317 E CB 1.110 30.817 29.700 0.012 0.000 0.963 317 E HN 0.385 nan 8.360 nan 0.000 0.431 318 V N 6.316 126.248 119.914 0.030 0.000 2.408 318 V HA 0.215 4.334 4.120 -0.001 0.000 0.267 318 V C -1.734 174.387 176.094 0.044 0.000 1.047 318 V CA -1.463 60.865 62.300 0.046 0.000 0.937 318 V CB 0.587 32.444 31.823 0.056 0.000 0.999 318 V HN 0.684 nan 8.190 nan 0.000 0.472 319 P HA 0.100 nan 4.420 nan 0.000 0.269 319 P C 0.478 177.804 177.300 0.044 0.000 1.209 319 P CA -0.235 62.886 63.100 0.035 0.000 0.776 319 P CB 0.937 32.651 31.700 0.024 0.000 0.876 320 E N 1.744 121.967 120.200 0.039 0.000 2.371 320 E HA -0.040 4.310 4.350 -0.001 0.000 0.194 320 E C 0.521 177.150 176.600 0.047 0.000 1.012 320 E CA 0.289 56.716 56.400 0.045 0.000 0.860 320 E CB 0.033 29.759 29.700 0.043 0.000 0.811 320 E HN 0.320 nan 8.360 nan 0.000 0.502 321 K N 1.209 121.632 120.400 0.039 0.000 2.395 321 K HA 0.392 4.712 4.320 -0.001 0.000 0.247 321 K C -0.711 175.907 176.600 0.030 0.000 0.973 321 K CA -0.940 55.369 56.287 0.037 0.000 0.828 321 K CB 1.681 34.197 32.500 0.027 0.000 1.272 321 K HN 0.018 nan 8.250 nan 0.000 0.439 322 L N 2.329 123.571 121.223 0.033 0.000 2.334 322 L HA 0.263 4.603 4.340 -0.001 0.000 0.277 322 L C 0.941 177.801 176.870 -0.016 0.000 1.075 322 L CA -0.935 53.914 54.840 0.015 0.000 0.804 322 L CB 0.922 43.017 42.059 0.059 0.000 1.174 322 L HN 0.825 nan 8.230 nan 0.000 0.438 323 N N 1.739 120.407 118.700 -0.054 0.000 2.405 323 N HA 0.073 4.813 4.740 -0.001 0.000 0.269 323 N C 0.246 175.732 175.510 -0.040 0.000 1.249 323 N CA -0.544 52.478 53.050 -0.045 0.000 0.974 323 N CB 0.500 38.950 38.487 -0.061 0.000 1.204 323 N HN 0.465 nan 8.380 nan 0.000 0.565 324 N N 0.282 118.964 118.700 -0.030 0.000 2.120 324 N HA -0.162 4.577 4.740 -0.001 0.000 0.188 324 N C 1.437 176.931 175.510 -0.027 0.000 1.024 324 N CA 1.107 54.144 53.050 -0.022 0.000 0.852 324 N CB -0.253 38.226 38.487 -0.014 0.000 1.003 324 N HN 0.644 nan 8.380 nan 0.000 0.424 325 K N 1.054 121.430 120.400 -0.040 0.000 2.063 325 K HA -0.086 4.233 4.320 -0.001 0.000 0.208 325 K C 1.983 178.555 176.600 -0.047 0.000 1.048 325 K CA 1.427 57.688 56.287 -0.042 0.000 0.928 325 K CB -0.074 32.392 32.500 -0.056 0.000 0.713 325 K HN 0.105 nan 8.250 nan 0.000 0.442 326 A N 1.342 124.109 122.820 -0.088 0.000 1.873 326 A HA -0.173 4.146 4.320 -0.001 0.000 0.215 326 A C 1.873 179.488 177.584 0.052 0.000 1.186 326 A CA 1.727 53.715 52.037 -0.082 0.000 0.616 326 A CB -0.358 18.471 19.000 -0.285 0.000 0.823 326 A HN 0.329 nan 8.150 nan 0.000 0.442 327 K N -0.171 120.233 120.400 0.006 0.000 2.057 327 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 327 K C 1.917 178.502 176.600 -0.024 0.000 1.049 327 K CA 1.571 57.844 56.287 -0.022 0.000 0.931 327 K CB -0.224 32.261 32.500 -0.025 0.000 0.714 327 K HN 0.614 nan 8.250 nan 0.000 0.440 328 E N 0.941 121.138 120.200 -0.005 0.000 2.110 328 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 328 E C 2.023 178.634 176.600 0.018 0.000 0.988 328 E CA 0.766 57.169 56.400 0.006 0.000 0.804 328 E CB -0.119 29.584 29.700 0.005 0.000 0.745 328 E HN 0.116 nan 8.360 nan 0.000 0.458 329 L N 1.215 122.455 121.223 0.028 0.000 1.989 329 L HA -0.199 4.141 4.340 -0.001 0.000 0.211 329 L C 2.069 178.968 176.870 0.048 0.000 1.071 329 L CA 1.699 56.570 54.840 0.052 0.000 0.749 329 L CB -0.498 41.617 42.059 0.094 0.000 0.890 329 L HN 0.109 nan 8.230 nan 0.000 0.431 330 L N -0.570 120.660 121.223 0.011 0.000 2.042 330 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 330 L C 2.572 179.466 176.870 0.040 0.000 1.076 330 L CA 1.675 56.466 54.840 -0.082 0.000 0.749 330 L CB -0.723 41.054 42.059 -0.470 0.000 0.893 330 L HN 0.314 nan 8.230 nan 0.000 0.432 331 K N -0.012 120.397 120.400 0.015 0.000 2.283 331 K HA -0.109 4.211 4.320 -0.001 0.000 0.202 331 K C 2.199 178.864 176.600 0.109 0.000 1.048 331 K CA 1.471 57.819 56.287 0.103 0.000 0.948 331 K CB -0.137 32.398 32.500 0.058 0.000 0.742 331 K HN 0.380 nan 8.250 nan 0.000 0.458 332 S N 0.772 116.520 115.700 0.080 0.000 2.489 332 S HA 0.019 4.489 4.470 -0.001 0.000 0.228 332 S C 0.874 175.522 174.600 0.080 0.000 0.995 332 S CA -0.053 58.188 58.200 0.068 0.000 0.934 332 S CB -0.382 62.846 63.200 0.047 0.000 0.771 332 S HN 0.118 nan 8.310 nan 0.000 0.522 333 I N 4.431 125.065 120.570 0.108 0.000 2.494 333 I HA 0.073 4.243 4.170 -0.001 0.000 0.289 333 I C -0.441 175.756 176.117 0.132 0.000 1.106 333 I CA -0.409 60.956 61.300 0.109 0.000 1.369 333 I CB 0.168 38.235 38.000 0.112 0.000 1.410 333 I HN 0.243 nan 8.210 nan 0.000 0.523 334 D N 6.568 127.029 120.400 0.101 0.000 2.348 334 D HA -0.085 4.555 4.640 -0.001 0.000 0.259 334 D C 0.145 176.524 176.300 0.133 0.000 1.296 334 D CA -0.144 53.911 54.000 0.091 0.000 0.931 334 D CB 0.733 41.566 40.800 0.055 0.000 1.067 334 D HN 0.484 nan 8.370 nan 0.000 0.503 335 F N 2.047 121.973 119.950 -0.040 0.000 2.537 335 F HA 0.193 4.720 4.527 -0.001 0.000 0.277 335 F C 0.397 176.167 175.800 -0.051 0.000 1.013 335 F CA 0.261 58.212 58.000 -0.081 0.000 1.332 335 F CB 0.011 38.885 39.000 -0.211 0.000 1.108 335 F HN 0.493 nan 8.300 nan 0.000 0.679 336 E N 2.309 122.223 120.200 -0.476 0.000 7.284 336 E HA -0.268 4.082 4.350 -0.001 0.000 0.335 336 E C -0.696 175.341 176.600 -0.939 0.000 0.856 336 E CA 0.252 56.342 56.400 -0.517 0.000 1.267 336 E CB -0.542 28.966 29.700 -0.321 0.000 0.931 336 E HN 0.423 nan 8.360 nan 0.000 0.275 337 E N 3.499 123.383 120.200 -0.527 0.000 2.392 337 E HA 0.101 4.450 4.350 -0.001 0.000 0.264 337 E C 0.410 176.894 176.600 -0.192 0.000 1.024 337 E CA 0.233 56.463 56.400 -0.283 0.000 0.903 337 E CB 0.317 30.018 29.700 0.002 0.000 0.963 337 E HN 0.441 nan 8.360 nan 0.000 0.432 338 F N 3.167 122.993 119.950 -0.206 0.000 2.043 338 F HA -0.164 4.363 4.527 -0.001 0.000 0.297 338 F C 0.973 176.650 175.800 -0.206 0.000 1.121 338 F CA 1.750 59.569 58.000 -0.302 0.000 1.199 338 F CB -0.106 38.547 39.000 -0.579 0.000 0.968 338 F HN 0.488 nan 8.300 nan 0.000 0.478 339 D N 0.824 121.067 120.400 -0.261 0.000 2.343 339 D HA -0.027 4.612 4.640 -0.001 0.000 0.255 339 D C 0.704 176.881 176.300 -0.205 0.000 1.187 339 D CA 0.123 53.944 54.000 -0.298 0.000 0.875 339 D CB 1.035 41.790 40.800 -0.076 0.000 1.136 339 D HN 0.255 nan 8.370 nan 0.000 0.469 340 D N 2.751 123.008 120.400 -0.238 0.000 2.248 340 D HA -0.244 4.395 4.640 -0.001 0.000 0.189 340 D C 0.461 176.708 176.300 -0.089 0.000 1.011 340 D CA 1.485 55.391 54.000 -0.157 0.000 0.868 340 D CB 0.180 40.898 40.800 -0.136 0.000 0.931 340 D HN 0.603 nan 8.370 nan 0.000 0.449 341 E N -1.290 118.873 120.200 -0.060 0.000 2.551 341 E HA 0.243 4.592 4.350 -0.001 0.000 0.321 341 E C -0.526 176.082 176.600 0.013 0.000 0.975 341 E CA -0.208 56.183 56.400 -0.015 0.000 0.784 341 E CB 1.042 30.736 29.700 -0.011 0.000 1.493 341 E HN -0.106 nan 8.360 nan 0.000 0.385 342 V N 2.156 122.097 119.914 0.045 0.000 3.085 342 V HA 0.099 4.219 4.120 -0.001 0.000 0.245 342 V C 0.148 176.311 176.094 0.116 0.000 1.114 342 V CA 0.677 63.023 62.300 0.076 0.000 1.108 342 V CB 0.020 31.905 31.823 0.103 0.000 0.798 342 V HN 0.897 nan 8.190 nan 0.000 0.471 343 D N 0.949 121.422 120.400 0.121 0.000 4.669 343 D HA -0.145 4.494 4.640 -0.001 0.000 0.240 343 D C 0.514 176.959 176.300 0.242 0.000 1.111 343 D CA 0.182 54.275 54.000 0.154 0.000 1.179 343 D CB -0.125 40.764 40.800 0.148 0.000 0.750 343 D HN 0.139 nan 8.370 nan 0.000 0.360 344 R N 1.938 122.522 120.500 0.140 0.000 2.468 344 R HA 0.145 4.485 4.340 -0.001 0.000 0.280 344 R C 1.953 178.139 176.300 -0.190 0.000 0.963 344 R CA 0.686 56.745 56.100 -0.069 0.000 1.083 344 R CB -0.260 30.003 30.300 -0.061 0.000 1.200 344 R HN 0.490 nan 8.270 nan 0.000 0.541 345 S N 0.325 116.060 115.700 0.057 0.000 2.440 345 S HA -0.215 4.255 4.470 -0.001 0.000 0.238 345 S C 1.915 176.527 174.600 0.019 0.000 1.010 345 S CA 1.018 59.270 58.200 0.088 0.000 0.972 345 S CB -0.608 62.667 63.200 0.125 0.000 0.774 345 S HN 0.563 nan 8.310 nan 0.000 0.501 346 Y N 0.709 121.069 120.300 0.101 0.000 2.403 346 Y HA 0.174 4.723 4.550 -0.001 0.000 0.291 346 Y C 2.109 178.047 175.900 0.064 0.000 1.143 346 Y CA 0.552 58.693 58.100 0.068 0.000 1.257 346 Y CB -0.854 37.637 38.460 0.052 0.000 0.984 346 Y HN 0.170 nan 8.280 nan 0.000 0.550 347 M N 0.342 119.599 119.600 -0.573 0.000 2.374 347 M HA -0.082 4.398 4.480 -0.001 0.000 0.264 347 M C 1.600 177.825 176.300 -0.125 0.000 1.067 347 M CA 1.388 56.503 55.300 -0.307 0.000 1.103 347 M CB -0.277 32.138 32.600 -0.308 0.000 1.402 347 M HN 0.375 nan 8.290 nan 0.000 0.444 348 L N -0.480 120.671 121.223 -0.120 0.000 2.478 348 L HA -0.060 4.280 4.340 -0.001 0.000 0.223 348 L C 1.833 178.693 176.870 -0.016 0.000 1.140 348 L CA 0.313 55.089 54.840 -0.107 0.000 0.842 348 L CB -0.437 41.553 42.059 -0.116 0.000 0.953 348 L HN 0.216 nan 8.230 nan 0.000 0.452 349 E N -0.292 119.924 120.200 0.026 0.000 2.474 349 E HA 0.137 4.487 4.350 -0.001 0.000 0.194 349 E C 0.124 176.761 176.600 0.062 0.000 1.041 349 E CA 0.332 56.765 56.400 0.055 0.000 0.874 349 E CB 0.617 30.369 29.700 0.087 0.000 0.914 349 E HN 0.258 nan 8.360 nan 0.000 0.498 350 T N -0.214 114.378 114.554 0.064 0.000 2.886 350 T HA 0.229 4.579 4.350 -0.001 0.000 0.330 350 T C 0.556 175.297 174.700 0.068 0.000 1.488 350 T CA -0.639 61.502 62.100 0.068 0.000 1.054 350 T CB 1.583 70.499 68.868 0.079 0.000 1.348 350 T HN -0.071 nan 8.240 nan 0.000 0.489 351 L N 0.603 121.872 121.223 0.075 0.000 2.127 351 L HA 0.342 4.682 4.340 -0.001 0.000 0.203 351 L C 0.441 177.347 176.870 0.059 0.000 1.080 351 L CA 1.091 55.985 54.840 0.091 0.000 0.768 351 L CB 0.040 42.167 42.059 0.112 0.000 0.924 351 L HN 0.464 nan 8.230 nan 0.000 0.444 352 K N 1.370 121.799 120.400 0.049 0.000 2.183 352 K HA 0.166 4.486 4.320 -0.001 0.000 0.274 352 K C -0.881 175.728 176.600 0.016 0.000 1.009 352 K CA -0.582 55.717 56.287 0.019 0.000 0.888 352 K CB 0.977 33.489 32.500 0.019 0.000 1.078 352 K HN 0.194 nan 8.250 nan 0.000 0.459 353 D N 3.215 123.604 120.400 -0.018 0.000 2.340 353 D HA 0.288 4.928 4.640 -0.001 0.000 0.251 353 D C -2.248 174.026 176.300 -0.044 0.000 1.080 353 D CA -1.683 52.322 54.000 0.007 0.000 0.971 353 D CB 0.790 41.608 40.800 0.031 0.000 1.137 353 D HN 0.218 nan 8.370 nan 0.000 0.475 354 P HA 0.015 nan 4.420 nan 0.000 0.272 354 P C -0.510 176.795 177.300 0.008 0.000 1.230 354 P CA -0.448 62.676 63.100 0.039 0.000 0.788 354 P CB 0.527 32.264 31.700 0.062 0.000 0.949 355 W N 1.570 122.890 121.300 0.033 0.000 2.187 355 W HA 0.103 4.763 4.660 -0.001 0.000 0.348 355 W C 1.274 177.807 176.519 0.023 0.000 1.282 355 W CA 0.334 57.700 57.345 0.034 0.000 1.271 355 W CB 0.139 29.619 29.460 0.033 0.000 1.170 355 W HN 0.280 nan 8.180 nan 0.000 0.583 356 R N 2.147 122.802 120.500 0.258 0.000 2.681 356 R HA 0.315 4.654 4.340 -0.001 0.000 0.277 356 R C 0.457 176.867 176.300 0.184 0.000 1.563 356 R CA -0.382 55.810 56.100 0.153 0.000 1.673 356 R CB 0.409 30.747 30.300 0.063 0.000 1.258 356 R HN 0.569 nan 8.270 nan 0.000 0.650 357 G N -0.600 108.328 108.800 0.213 0.000 2.606 357 G HA2 0.790 4.750 3.960 -0.001 0.000 0.262 357 G HA3 0.790 4.750 3.960 -0.001 0.000 0.262 357 G C -0.055 174.893 174.900 0.079 0.000 1.394 357 G CA -0.062 45.134 45.100 0.161 0.000 1.044 357 G HN 0.453 nan 8.290 nan 0.000 0.553 358 G N -1.880 106.947 108.800 0.045 0.000 2.333 358 G HA2 0.383 4.342 3.960 -0.001 0.000 0.288 358 G HA3 0.383 4.342 3.960 -0.001 0.000 0.288 358 G C -1.202 173.691 174.900 -0.011 0.000 1.286 358 G CA -0.783 44.325 45.100 0.013 0.000 0.865 358 G HN 0.619 nan 8.290 nan 0.000 0.506 359 E N -1.015 119.169 120.200 -0.028 0.000 2.349 359 E HA 0.455 4.805 4.350 -0.001 0.000 0.262 359 E C -0.333 176.217 176.600 -0.083 0.000 1.088 359 E CA -0.496 55.871 56.400 -0.055 0.000 0.899 359 E CB 2.016 31.684 29.700 -0.053 0.000 1.044 359 E HN 0.240 nan 8.360 nan 0.000 0.420 360 V N 3.403 123.230 119.914 -0.144 0.000 2.368 360 V HA 0.152 4.271 4.120 -0.001 0.000 0.266 360 V C 0.437 176.410 176.094 -0.202 0.000 1.045 360 V CA -0.274 61.889 62.300 -0.228 0.000 0.899 360 V CB 0.507 32.051 31.823 -0.465 0.000 1.006 360 V HN 0.564 nan 8.190 nan 0.000 0.470 361 R N 3.163 123.582 120.500 -0.136 0.000 2.756 361 R HA 0.058 4.397 4.340 -0.001 0.000 0.264 361 R C 1.050 177.287 176.300 -0.104 0.000 1.026 361 R CA -0.392 55.652 56.100 -0.093 0.000 1.121 361 R CB 0.526 30.796 30.300 -0.049 0.000 0.999 361 R HN 0.505 nan 8.270 nan 0.000 0.449 362 K N 1.953 122.313 120.400 -0.067 0.000 2.103 362 K HA -0.196 4.124 4.320 -0.001 0.000 0.207 362 K C 1.498 178.084 176.600 -0.022 0.000 1.048 362 K CA 1.715 57.973 56.287 -0.049 0.000 0.930 362 K CB -0.058 32.427 32.500 -0.025 0.000 0.716 362 K HN 0.571 nan 8.250 nan 0.000 0.444 363 E N -0.022 120.174 120.200 -0.006 0.000 2.070 363 E HA -0.202 4.148 4.350 -0.001 0.000 0.197 363 E C 1.922 178.543 176.600 0.034 0.000 1.004 363 E CA 1.631 58.045 56.400 0.024 0.000 0.805 363 E CB -0.202 29.519 29.700 0.035 0.000 0.744 363 E HN 0.013 nan 8.360 nan 0.000 0.451 364 V N 1.463 121.384 119.914 0.010 0.000 2.343 364 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 364 V C 2.112 178.265 176.094 0.099 0.000 1.051 364 V CA 1.814 64.139 62.300 0.042 0.000 1.036 364 V CB -0.420 31.398 31.823 -0.008 0.000 0.654 364 V HN 0.204 nan 8.190 nan 0.000 0.451 365 K N -0.091 120.310 120.400 0.002 0.000 2.057 365 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 365 K C 1.912 178.589 176.600 0.129 0.000 1.049 365 K CA 1.713 58.059 56.287 0.097 0.000 0.931 365 K CB -0.350 32.128 32.500 -0.037 0.000 0.714 365 K HN 0.464 nan 8.250 nan 0.000 0.440 366 D N 0.276 120.719 120.400 0.071 0.000 2.117 366 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 366 D C 1.894 178.241 176.300 0.078 0.000 0.987 366 D CA 1.291 55.331 54.000 0.067 0.000 0.829 366 D CB -0.438 40.391 40.800 0.049 0.000 0.961 366 D HN 0.133 nan 8.370 nan 0.000 0.460 367 T N 1.585 116.191 114.554 0.086 0.000 2.684 367 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 367 T C 1.907 176.653 174.700 0.078 0.000 1.036 367 T CA 0.465 62.614 62.100 0.081 0.000 1.148 367 T CB -0.106 68.810 68.868 0.081 0.000 0.863 367 T HN 0.063 nan 8.240 nan 0.000 0.436 368 L N 1.106 122.393 121.223 0.107 0.000 2.141 368 L HA -0.006 4.334 4.340 -0.001 0.000 0.209 368 L C 2.422 179.321 176.870 0.050 0.000 1.094 368 L CA 1.687 56.568 54.840 0.068 0.000 0.763 368 L CB -1.134 40.968 42.059 0.071 0.000 0.908 368 L HN 0.442 nan 8.230 nan 0.000 0.437 369 E N -0.240 120.004 120.200 0.074 0.000 2.072 369 E HA -0.191 4.159 4.350 -0.001 0.000 0.191 369 E C 2.118 178.742 176.600 0.040 0.000 0.985 369 E CA 0.826 57.258 56.400 0.053 0.000 0.801 369 E CB 0.088 29.824 29.700 0.060 0.000 0.750 369 E HN 0.432 nan 8.360 nan 0.000 0.452 370 K N 0.488 120.916 120.400 0.047 0.000 2.097 370 K HA -0.054 4.266 4.320 -0.001 0.000 0.205 370 K C 2.180 178.804 176.600 0.039 0.000 1.050 370 K CA 0.870 57.183 56.287 0.043 0.000 0.938 370 K CB -0.054 32.476 32.500 0.050 0.000 0.718 370 K HN 0.026 nan 8.250 nan 0.000 0.442 371 A N 1.992 124.836 122.820 0.040 0.000 1.933 371 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 371 A C 2.352 179.952 177.584 0.027 0.000 1.175 371 A CA 2.462 54.520 52.037 0.036 0.000 0.628 371 A CB -0.735 18.284 19.000 0.031 0.000 0.814 371 A HN 0.338 nan 8.150 nan 0.000 0.444 372 K N -0.208 120.202 120.400 0.016 0.000 2.002 372 K HA 0.366 4.686 4.320 -0.001 0.000 0.209 372 K C 1.606 178.213 176.600 0.012 0.000 1.048 372 K CA 1.536 57.826 56.287 0.006 0.000 0.930 372 K CB -1.644 30.854 32.500 -0.004 0.000 0.714 372 K HN 1.113 nan 8.250 nan 0.000 0.438 373 A N 0.000 122.830 122.820 0.017 0.000 2.254 373 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 373 A CA 0.000 52.047 52.037 0.017 0.000 0.836 373 A CB 0.000 19.012 19.000 0.020 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486