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 1nvm_1_G DATA FIRST_RESID 3 DATA SEQUENCE FNPSKKLYIS DVTLRDGSHA IRHQYTLDDV RAIARALDKA KVDSIEVAHG DATA SEQUENCE DGLQGSSFNY GFGRHTDLEY IEAVAGEISH AQIATLLLPG IGSVHDLKNA DATA SEQUENCE YQAGARVVRV ATHCTEADVS KQHIEYARNL GMDTVGFLMM SHMIPAEKLA DATA SEQUENCE EQGKLMESYG ATCIYMADSG GAMSMNDIRD RMRAFKAVLK PETQVGMHAH DATA SEQUENCE HNLSLGVANS IVAVEEGCDR VDASLAGMGA GAGNAPLEVF IAVAERLGWN DATA SEQUENCE HGTDLYTLMD AADDIVRPLQ DRPVRVDRET LGLGYAGVYS SFLRHAEIAA DATA SEQUENCE AKYNLKTLDI LVELGHRRMV GGQEDMIVDV ALDLLAAHK 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.756 175.800 -0.073 0.000 0.967 3 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 3 F CB 0.000 38.921 39.000 -0.132 0.000 1.145 4 N N 5.587 123.877 118.700 -0.684 0.000 2.410 4 N HA 0.434 5.174 4.740 0.000 0.000 0.287 4 N C -2.642 172.045 175.510 -1.372 0.000 1.044 4 N CA -1.938 50.580 53.050 -0.887 0.000 0.881 4 N CB 3.311 41.619 38.487 -0.300 0.000 1.405 4 N HN 0.220 nan 8.380 nan 0.000 0.490 5 P HA -0.046 nan 4.420 nan 0.000 0.219 5 P C 0.756 177.978 177.300 -0.131 0.000 1.146 5 P CA 1.102 63.842 63.100 -0.601 0.000 0.808 5 P CB 0.336 31.897 31.700 -0.231 0.000 0.779 6 S N -1.291 114.325 115.700 -0.139 0.000 2.501 6 S HA -0.012 4.458 4.470 0.000 0.000 0.220 6 S C 0.929 175.542 174.600 0.023 0.000 0.997 6 S CA -0.176 58.008 58.200 -0.027 0.000 0.919 6 S CB -0.523 62.653 63.200 -0.039 0.000 0.778 6 S HN 0.178 nan 8.310 nan 0.000 0.523 7 K N 2.765 123.193 120.400 0.046 0.000 2.491 7 K HA -0.073 4.247 4.320 0.000 0.000 0.279 7 K C -0.020 176.652 176.600 0.120 0.000 1.026 7 K CA 0.134 56.488 56.287 0.112 0.000 1.070 7 K CB 0.336 32.968 32.500 0.219 0.000 0.887 7 K HN -0.208 nan 8.250 nan 0.000 0.481 8 K N 5.604 126.058 120.400 0.089 0.000 2.412 8 K HA 0.088 4.408 4.320 0.000 0.000 0.284 8 K C -0.389 176.281 176.600 0.117 0.000 1.046 8 K CA 0.131 56.474 56.287 0.094 0.000 0.999 8 K CB 0.025 32.571 32.500 0.077 0.000 0.941 8 K HN 0.541 nan 8.250 nan 0.000 0.474 9 L N 4.292 125.605 121.223 0.150 0.000 2.399 9 L HA 0.240 4.580 4.340 0.000 0.000 0.266 9 L C 0.021 177.019 176.870 0.213 0.000 1.114 9 L CA -1.028 53.915 54.840 0.172 0.000 0.804 9 L CB 0.431 42.638 42.059 0.247 0.000 1.146 9 L HN 0.470 nan 8.230 nan 0.000 0.451 10 Y N 3.312 123.656 120.300 0.073 0.000 2.335 10 Y HA 0.409 4.959 4.550 0.000 0.000 0.339 10 Y C -0.394 175.560 175.900 0.090 0.000 0.987 10 Y CA -0.888 57.258 58.100 0.077 0.000 1.140 10 Y CB 0.706 39.194 38.460 0.046 0.000 1.173 10 Y HN 0.226 nan 8.280 nan 0.000 0.486 11 I N 5.843 126.510 120.570 0.162 0.000 2.330 11 I HA 0.164 4.334 4.170 0.000 0.000 0.286 11 I C -0.023 176.179 176.117 0.142 0.000 1.025 11 I CA -0.382 61.016 61.300 0.163 0.000 1.197 11 I CB 0.834 38.924 38.000 0.150 0.000 1.358 11 I HN 0.570 nan 8.210 nan 0.000 0.467 12 S N 6.229 122.074 115.700 0.243 0.000 2.423 12 S HA 0.193 4.663 4.470 0.000 0.000 0.317 12 S C -0.260 174.415 174.600 0.126 0.000 1.065 12 S CA -0.642 57.706 58.200 0.247 0.000 1.111 12 S CB 0.337 63.769 63.200 0.386 0.000 0.968 12 S HN 0.610 nan 8.310 nan 0.000 0.474 13 D N 3.618 124.065 120.400 0.077 0.000 2.264 13 D HA 0.187 4.827 4.640 0.000 0.000 0.250 13 D C 0.808 177.127 176.300 0.031 0.000 1.113 13 D CA -0.346 53.675 54.000 0.036 0.000 0.871 13 D CB 1.513 42.322 40.800 0.014 0.000 1.167 13 D HN 0.491 nan 8.370 nan 0.000 0.447 14 V N 1.190 121.117 119.914 0.023 0.000 3.070 14 V HA 0.143 4.264 4.120 0.000 0.000 0.345 14 V C 1.405 177.513 176.094 0.025 0.000 1.403 14 V CA -0.250 62.070 62.300 0.033 0.000 1.155 14 V CB -0.018 31.857 31.823 0.086 0.000 1.140 14 V HN 0.483 nan 8.190 nan 0.000 0.505 15 T N 1.850 116.407 114.554 0.005 0.000 2.759 15 T HA 0.015 4.365 4.350 0.000 0.000 0.269 15 T C 1.371 176.090 174.700 0.032 0.000 1.042 15 T CA 2.039 64.151 62.100 0.019 0.000 1.140 15 T CB -0.286 68.574 68.868 -0.014 0.000 0.864 15 T HN 0.523 nan 8.240 nan 0.000 0.455 16 L N 0.220 121.405 121.223 -0.063 0.000 2.728 16 L HA 0.348 4.688 4.340 0.000 0.000 0.235 16 L C 2.078 178.919 176.870 -0.048 0.000 1.197 16 L CA -0.125 54.628 54.840 -0.145 0.000 0.992 16 L CB -0.002 41.885 42.059 -0.287 0.000 1.263 16 L HN 0.014 nan 8.230 nan 0.000 0.484 17 R N -0.256 120.246 120.500 0.004 0.000 4.019 17 R HA 0.022 4.362 4.340 0.000 0.000 0.140 17 R C 1.255 177.545 176.300 -0.018 0.000 1.486 17 R CA 0.373 56.464 56.100 -0.015 0.000 1.119 17 R CB -0.345 29.939 30.300 -0.026 0.000 1.357 17 R HN 0.020 nan 8.270 nan 0.000 0.449 18 D N 0.390 120.827 120.400 0.061 0.000 2.144 18 D HA -0.078 4.562 4.640 0.000 0.000 0.199 18 D C 1.523 177.905 176.300 0.135 0.000 0.984 18 D CA 1.630 55.732 54.000 0.170 0.000 0.834 18 D CB -0.313 40.646 40.800 0.265 0.000 0.955 18 D HN 0.525 nan 8.370 nan 0.000 0.465 19 G N -0.151 108.711 108.800 0.103 0.000 2.479 19 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 19 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 19 G C 1.680 176.577 174.900 -0.005 0.000 1.115 19 G CA 1.111 46.271 45.100 0.100 0.000 0.757 19 G HN 0.328 nan 8.290 nan 0.000 0.560 20 S N -0.155 115.533 115.700 -0.020 0.000 2.383 20 S HA -0.176 4.294 4.470 0.000 0.000 0.229 20 S C 2.198 176.533 174.600 -0.441 0.000 1.030 20 S CA 1.344 59.417 58.200 -0.212 0.000 1.002 20 S CB -0.445 62.720 63.200 -0.059 0.000 0.829 20 S HN 0.577 nan 8.310 nan 0.000 0.467 21 H N 0.947 119.897 119.070 -0.201 0.000 2.352 21 H HA -0.025 4.531 4.556 0.000 0.000 0.299 21 H C 2.435 177.591 175.328 -0.287 0.000 1.097 21 H CA 1.479 57.379 56.048 -0.247 0.000 1.311 21 H CB -0.877 28.884 29.762 -0.002 0.000 1.377 21 H HN 0.549 nan 8.280 nan 0.000 0.504 22 A N 0.473 123.245 122.820 -0.079 0.000 2.014 22 A HA -0.025 4.295 4.320 0.000 0.000 0.218 22 A C 2.277 179.745 177.584 -0.194 0.000 1.163 22 A CA 0.792 52.769 52.037 -0.100 0.000 0.652 22 A CB -0.364 18.605 19.000 -0.050 0.000 0.808 22 A HN 0.405 nan 8.150 nan 0.000 0.449 23 I N -1.618 118.754 120.570 -0.330 0.000 3.904 23 I HA 0.188 4.358 4.170 0.000 0.000 0.333 23 I C 0.054 175.963 176.117 -0.346 0.000 1.361 23 I CA -0.240 60.845 61.300 -0.359 0.000 1.116 23 I CB -0.148 37.511 38.000 -0.567 0.000 1.028 23 I HN 0.286 nan 8.210 nan 0.000 0.398 24 R N 1.822 122.063 120.500 -0.431 0.000 3.416 24 R HA -0.217 4.123 4.340 0.000 0.000 0.263 24 R C -0.314 175.765 176.300 -0.370 0.000 1.053 24 R CA 0.826 56.651 56.100 -0.458 0.000 0.705 24 R CB -2.461 27.734 30.300 -0.175 0.000 1.124 24 R HN 0.635 nan 8.270 nan 0.000 0.444 25 H N -2.082 116.899 119.070 -0.147 0.000 2.741 25 H HA -0.168 4.388 4.556 0.000 0.000 0.305 25 H C 0.132 175.476 175.328 0.027 0.000 1.169 25 H CA 1.153 57.138 56.048 -0.106 0.000 1.144 25 H CB -0.978 28.736 29.762 -0.080 0.000 1.397 25 H HN 0.526 nan 8.280 nan 0.000 0.409 26 Q N -0.364 119.421 119.800 -0.024 0.000 2.201 26 Q HA 0.124 4.464 4.340 0.000 0.000 0.236 26 Q C 0.095 176.161 176.000 0.110 0.000 0.857 26 Q CA -0.251 55.591 55.803 0.066 0.000 1.025 26 Q CB 0.130 28.875 28.738 0.012 0.000 1.124 26 Q HN 0.374 nan 8.270 nan 0.000 0.473 27 Y N 2.005 122.378 120.300 0.122 0.000 2.702 27 Y HA -0.040 4.510 4.550 0.000 0.000 0.336 27 Y C 1.606 177.697 175.900 0.319 0.000 1.235 27 Y CA 0.182 58.344 58.100 0.104 0.000 1.492 27 Y CB 0.381 38.779 38.460 -0.104 0.000 1.308 27 Y HN -0.000 nan 8.280 nan 0.000 0.589 28 T N 0.024 114.837 114.554 0.431 0.000 2.847 28 T HA 0.321 4.671 4.350 0.000 0.000 0.279 28 T C 1.211 176.097 174.700 0.309 0.000 0.984 28 T CA -0.803 61.523 62.100 0.376 0.000 0.988 28 T CB 0.707 69.714 68.868 0.232 0.000 1.040 28 T HN 0.633 nan 8.240 nan 0.000 0.528 29 L N 0.066 121.377 121.223 0.146 0.000 2.141 29 L HA -0.026 4.314 4.340 0.000 0.000 0.209 29 L C 2.263 179.153 176.870 0.033 0.000 1.094 29 L CA 1.194 56.043 54.840 0.015 0.000 0.763 29 L CB -0.550 41.403 42.059 -0.176 0.000 0.908 29 L HN 0.675 nan 8.230 nan 0.000 0.437 30 D N 0.003 120.432 120.400 0.049 0.000 2.144 30 D HA -0.164 4.476 4.640 0.000 0.000 0.200 30 D C 1.786 178.102 176.300 0.027 0.000 0.978 30 D CA 1.011 55.030 54.000 0.032 0.000 0.833 30 D CB -0.128 40.696 40.800 0.039 0.000 0.961 30 D HN 0.256 nan 8.370 nan 0.000 0.470 31 D N 0.119 120.555 120.400 0.060 0.000 2.097 31 D HA -0.131 4.509 4.640 0.000 0.000 0.195 31 D C 2.360 178.600 176.300 -0.100 0.000 0.989 31 D CA 1.203 55.222 54.000 0.031 0.000 0.827 31 D CB -0.433 40.462 40.800 0.158 0.000 0.966 31 D HN 0.272 nan 8.370 nan 0.000 0.456 32 V N -0.523 119.312 119.914 -0.131 0.000 2.515 32 V HA -0.125 3.995 4.120 0.000 0.000 0.250 32 V C 2.205 178.229 176.094 -0.116 0.000 1.058 32 V CA 1.196 63.365 62.300 -0.218 0.000 1.064 32 V CB -0.495 31.225 31.823 -0.172 0.000 0.675 32 V HN -0.009 nan 8.190 nan 0.000 0.461 33 R N 0.844 121.310 120.500 -0.057 0.000 2.075 33 R HA 0.068 4.408 4.340 0.000 0.000 0.232 33 R C 2.617 178.890 176.300 -0.044 0.000 1.126 33 R CA 1.505 57.580 56.100 -0.041 0.000 0.963 33 R CB -0.728 29.558 30.300 -0.023 0.000 0.858 33 R HN 0.623 nan 8.270 nan 0.000 0.435 34 A N 1.211 124.006 122.820 -0.041 0.000 1.902 34 A HA -0.140 4.180 4.320 0.000 0.000 0.217 34 A C 2.137 179.690 177.584 -0.052 0.000 1.181 34 A CA 1.234 53.249 52.037 -0.036 0.000 0.623 34 A CB -0.449 18.538 19.000 -0.022 0.000 0.818 34 A HN 0.175 nan 8.150 nan 0.000 0.443 35 I N -0.340 120.181 120.570 -0.082 0.000 2.252 35 I HA -0.242 3.928 4.170 0.000 0.000 0.245 35 I C 2.953 179.021 176.117 -0.081 0.000 1.102 35 I CA 1.031 62.274 61.300 -0.095 0.000 1.385 35 I CB -0.302 37.600 38.000 -0.162 0.000 1.064 35 I HN 0.341 nan 8.210 nan 0.000 0.414 36 A N 0.811 123.580 122.820 -0.084 0.000 1.902 36 A HA -0.192 4.128 4.320 0.000 0.000 0.217 36 A C 2.385 179.948 177.584 -0.036 0.000 1.181 36 A CA 1.432 53.433 52.037 -0.060 0.000 0.623 36 A CB -0.545 18.421 19.000 -0.057 0.000 0.818 36 A HN 0.290 nan 8.150 nan 0.000 0.443 37 R N -0.476 120.003 120.500 -0.034 0.000 2.091 37 R HA -0.106 4.234 4.340 0.000 0.000 0.238 37 R C 2.489 178.776 176.300 -0.023 0.000 1.136 37 R CA 1.322 57.408 56.100 -0.022 0.000 0.959 37 R CB -0.475 29.812 30.300 -0.021 0.000 0.856 37 R HN 0.518 nan 8.270 nan 0.000 0.437 38 A N 1.071 123.872 122.820 -0.032 0.000 1.877 38 A HA -0.123 4.197 4.320 0.000 0.000 0.216 38 A C 2.175 179.742 177.584 -0.029 0.000 1.186 38 A CA 1.151 53.167 52.037 -0.035 0.000 0.620 38 A CB -0.548 18.424 19.000 -0.047 0.000 0.822 38 A HN 0.181 nan 8.150 nan 0.000 0.443 39 L N -0.731 120.476 121.223 -0.027 0.000 2.083 39 L HA -0.196 4.144 4.340 0.000 0.000 0.209 39 L C 2.372 179.245 176.870 0.004 0.000 1.083 39 L CA 1.704 56.537 54.840 -0.012 0.000 0.752 39 L CB -0.533 41.516 42.059 -0.016 0.000 0.899 39 L HN 0.409 nan 8.230 nan 0.000 0.433 40 D N 0.224 120.628 120.400 0.006 0.000 2.117 40 D HA -0.229 4.411 4.640 0.000 0.000 0.197 40 D C 2.207 178.506 176.300 -0.001 0.000 0.987 40 D CA 1.181 55.200 54.000 0.031 0.000 0.829 40 D CB 0.104 40.921 40.800 0.028 0.000 0.961 40 D HN 0.072 nan 8.370 nan 0.000 0.460 41 K N -0.290 120.100 120.400 -0.016 0.000 2.097 41 K HA -0.047 4.273 4.320 0.000 0.000 0.206 41 K C 1.780 178.352 176.600 -0.046 0.000 1.049 41 K CA 1.172 57.440 56.287 -0.031 0.000 0.933 41 K CB -0.122 32.367 32.500 -0.019 0.000 0.717 41 K HN 0.112 nan 8.250 nan 0.000 0.442 42 A N 1.031 123.832 122.820 -0.032 0.000 2.206 42 A HA -0.008 4.312 4.320 0.000 0.000 0.211 42 A C 0.133 177.692 177.584 -0.042 0.000 1.158 42 A CA 0.780 52.806 52.037 -0.020 0.000 0.761 42 A CB -0.215 18.785 19.000 -0.001 0.000 0.801 42 A HN 0.449 nan 8.150 nan 0.000 0.473 43 K N -0.948 119.393 120.400 -0.098 0.000 3.161 43 K HA -0.119 4.201 4.320 0.000 0.000 0.270 43 K C 0.098 176.720 176.600 0.036 0.000 1.115 43 K CA 0.421 56.580 56.287 -0.213 0.000 0.789 43 K CB -2.582 29.636 32.500 -0.470 0.000 1.256 43 K HN 0.782 nan 8.250 nan 0.000 0.492 44 V N -2.455 117.508 119.914 0.081 0.000 3.051 44 V HA 0.059 4.179 4.120 0.000 0.000 0.306 44 V C 1.458 177.584 176.094 0.054 0.000 1.083 44 V CA 0.005 62.346 62.300 0.069 0.000 1.104 44 V CB 1.111 32.960 31.823 0.044 0.000 1.027 44 V HN 0.194 nan 8.190 nan 0.000 0.483 45 D N 1.246 121.575 120.400 -0.117 0.000 2.194 45 D HA 0.030 4.670 4.640 0.000 0.000 0.204 45 D C 0.921 177.056 176.300 -0.274 0.000 0.964 45 D CA 1.753 55.527 54.000 -0.377 0.000 0.846 45 D CB 0.463 40.603 40.800 -1.100 0.000 0.962 45 D HN 0.878 nan 8.370 nan 0.000 0.490 46 S N -0.459 115.176 115.700 -0.108 0.000 2.550 46 S HA 0.590 5.060 4.470 0.000 0.000 0.270 46 S C -0.986 173.635 174.600 0.035 0.000 1.145 46 S CA -0.925 57.284 58.200 0.014 0.000 0.852 46 S CB 1.923 65.215 63.200 0.154 0.000 1.119 46 S HN 0.015 nan 8.310 nan 0.000 0.465 47 I N 1.489 122.072 120.570 0.023 0.000 2.411 47 I HA 0.386 4.556 4.170 0.000 0.000 0.284 47 I C -0.050 176.067 176.117 0.000 0.000 1.012 47 I CA -0.300 61.003 61.300 0.004 0.000 1.119 47 I CB 1.659 39.651 38.000 -0.015 0.000 1.261 47 I HN 0.765 nan 8.210 nan 0.000 0.448 48 E N 6.051 126.250 120.200 -0.001 0.000 2.289 48 E HA 0.484 4.834 4.350 0.000 0.000 0.278 48 E C -1.397 175.184 176.600 -0.032 0.000 1.032 48 E CA -0.421 55.970 56.400 -0.015 0.000 0.854 48 E CB 1.401 31.089 29.700 -0.020 0.000 1.046 48 E HN 0.344 nan 8.360 nan 0.000 0.409 49 V N 2.976 122.875 119.914 -0.026 0.000 2.569 49 V HA 0.812 4.932 4.120 0.000 0.000 0.301 49 V C -0.465 175.637 176.094 0.013 0.000 1.044 49 V CA -0.323 61.963 62.300 -0.023 0.000 0.874 49 V CB 0.953 32.772 31.823 -0.007 0.000 1.002 49 V HN 0.873 nan 8.190 nan 0.000 0.424 50 A N 2.723 125.556 122.820 0.022 0.000 2.441 50 A HA 0.530 4.851 4.320 0.000 0.000 0.295 50 A C -0.895 176.745 177.584 0.094 0.000 0.992 50 A CA -0.689 51.398 52.037 0.082 0.000 0.603 50 A CB 0.572 19.600 19.000 0.048 0.000 1.385 50 A HN 0.962 nan 8.150 nan 0.000 0.470 51 H N 0.106 119.198 119.070 0.037 0.000 2.913 51 H HA 0.182 4.738 4.556 0.000 0.000 0.365 51 H C 1.655 176.924 175.328 -0.098 0.000 1.155 51 H CA 1.627 57.667 56.048 -0.013 0.000 1.417 51 H CB 1.019 30.735 29.762 -0.077 0.000 1.386 51 H HN 0.997 nan 8.280 nan 0.000 0.614 52 G N 2.421 110.953 108.800 -0.447 0.000 2.469 52 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 52 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 52 G C 0.804 175.638 174.900 -0.110 0.000 1.150 52 G CA 1.056 45.763 45.100 -0.654 0.000 0.763 52 G HN 0.695 nan 8.290 nan 0.000 0.561 53 D N 0.300 120.854 120.400 0.257 0.000 2.413 53 D HA 0.428 5.068 4.640 0.000 0.000 0.237 53 D C 1.280 177.591 176.300 0.019 0.000 1.171 53 D CA 0.859 54.920 54.000 0.102 0.000 0.839 53 D CB 0.068 40.724 40.800 -0.241 0.000 0.950 53 D HN 0.516 nan 8.370 nan 0.000 0.499 54 G N 0.245 109.070 108.800 0.042 0.000 2.741 54 G HA2 -0.269 3.691 3.960 0.000 0.000 0.222 54 G HA3 -0.269 3.691 3.960 0.000 0.000 0.222 54 G C -0.257 174.653 174.900 0.017 0.000 1.364 54 G CA -1.014 44.082 45.100 -0.006 0.000 0.866 54 G HN 0.232 nan 8.290 nan 0.000 0.555 55 L N 0.631 121.856 121.223 0.004 0.000 2.540 55 L HA 0.190 4.530 4.340 0.000 0.000 0.276 55 L C 1.392 178.263 176.870 0.001 0.000 1.212 55 L CA 0.637 55.489 54.840 0.020 0.000 0.893 55 L CB 0.482 42.552 42.059 0.018 0.000 1.138 55 L HN 0.735 nan 8.230 nan 0.000 0.491 56 Q N 1.480 121.281 119.800 0.001 0.000 2.503 56 Q HA -0.194 4.147 4.340 0.000 0.000 0.267 56 Q C 1.249 177.193 176.000 -0.093 0.000 1.030 56 Q CA 0.971 56.761 55.803 -0.021 0.000 1.041 56 Q CB -1.892 26.853 28.738 0.012 0.000 1.406 56 Q HN 1.075 nan 8.270 nan 0.000 0.524 57 G N 0.192 108.861 108.800 -0.217 0.000 2.448 57 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 57 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 57 G C 0.619 174.996 174.900 -0.873 0.000 1.135 57 G CA 0.623 45.427 45.100 -0.492 0.000 0.784 57 G HN 0.365 nan 8.290 nan 0.000 0.543 58 S N 0.509 115.764 115.700 -0.742 0.000 2.575 58 S HA 0.398 4.868 4.470 0.000 0.000 0.295 58 S C 0.290 174.764 174.600 -0.210 0.000 1.267 58 S CA 0.603 58.598 58.200 -0.341 0.000 1.074 58 S CB -0.049 63.189 63.200 0.064 0.000 0.829 58 S HN 1.049 nan 8.310 nan 0.000 0.497 59 S N 4.300 119.742 115.700 -0.431 0.000 2.645 59 S HA 0.395 4.865 4.470 0.000 0.000 0.268 59 S C 0.013 173.883 174.600 -1.217 0.000 1.110 59 S CA -0.798 57.023 58.200 -0.632 0.000 0.823 59 S CB -0.154 62.821 63.200 -0.374 0.000 1.091 59 S HN 0.412 nan 8.310 nan 0.000 0.466 60 F N 1.858 121.294 119.950 -0.857 0.000 2.186 60 F HA 0.086 4.613 4.527 0.000 0.000 0.299 60 F C 2.536 178.063 175.800 -0.454 0.000 1.090 60 F CA 1.698 59.340 58.000 -0.595 0.000 1.307 60 F CB -0.665 38.218 39.000 -0.196 0.000 1.019 60 F HN 0.800 nan 8.300 nan 0.000 0.489 61 N N -0.930 117.554 118.700 -0.361 0.000 2.084 61 N HA -0.231 4.509 4.740 0.000 0.000 0.190 61 N C 1.123 176.284 175.510 -0.581 0.000 1.030 61 N CA 1.414 54.101 53.050 -0.604 0.000 0.849 61 N CB -0.063 37.821 38.487 -1.006 0.000 1.012 61 N HN 0.222 nan 8.380 nan 0.000 0.423 62 Y N -0.617 119.630 120.300 -0.089 0.000 2.444 62 Y HA 0.407 4.957 4.550 0.000 0.000 0.249 62 Y C 0.915 177.056 175.900 0.402 0.000 1.134 62 Y CA 0.034 58.218 58.100 0.140 0.000 1.261 62 Y CB 0.589 39.190 38.460 0.236 0.000 1.143 62 Y HN 0.010 nan 8.280 nan 0.000 0.523 63 G N 0.259 109.187 108.800 0.213 0.000 2.911 63 G HA2 -0.114 3.847 3.960 0.000 0.000 0.686 63 G HA3 -0.114 3.847 3.960 0.000 0.000 0.686 63 G C -0.922 174.044 174.900 0.110 0.000 1.136 63 G CA -1.392 43.849 45.100 0.235 0.000 0.764 63 G HN -0.030 nan 8.290 nan 0.000 0.626 64 F N 1.145 121.226 119.950 0.218 0.000 2.418 64 F HA 0.574 5.101 4.527 0.000 0.000 0.341 64 F C 1.541 177.473 175.800 0.221 0.000 1.120 64 F CA 0.780 58.858 58.000 0.130 0.000 1.232 64 F CB 1.139 40.140 39.000 0.002 0.000 1.175 64 F HN 0.710 nan 8.300 nan 0.000 0.569 65 G N 1.360 110.413 108.800 0.422 0.000 2.476 65 G HA2 0.237 4.197 3.960 0.000 0.000 0.269 65 G HA3 0.237 4.197 3.960 0.000 0.000 0.269 65 G C 0.723 175.768 174.900 0.241 0.000 1.195 65 G CA -0.608 44.729 45.100 0.396 0.000 0.843 65 G HN 0.775 nan 8.290 nan 0.000 0.545 66 R N -0.551 120.088 120.500 0.232 0.000 2.115 66 R HA 0.001 4.341 4.340 0.000 0.000 0.226 66 R C 0.282 176.362 176.300 -0.366 0.000 1.100 66 R CA 0.857 56.949 56.100 -0.013 0.000 0.980 66 R CB -0.025 30.321 30.300 0.077 0.000 0.875 66 R HN 0.678 nan 8.270 nan 0.000 0.445 67 H N -1.333 117.721 119.070 -0.027 0.000 2.908 67 H HA 0.184 4.740 4.556 0.000 0.000 0.350 67 H C -0.411 174.785 175.328 -0.220 0.000 1.217 67 H CA -0.233 55.636 56.048 -0.298 0.000 1.168 67 H CB 1.656 30.949 29.762 -0.782 0.000 1.891 67 H HN 0.096 nan 8.280 nan 0.000 0.566 68 T N -1.449 113.068 114.554 -0.063 0.000 2.849 68 T HA 0.038 4.388 4.350 0.000 0.000 0.284 68 T C 0.839 175.571 174.700 0.053 0.000 1.004 68 T CA -0.653 61.459 62.100 0.020 0.000 1.021 68 T CB 0.772 69.650 68.868 0.017 0.000 1.013 68 T HN 0.374 nan 8.240 nan 0.000 0.527 69 D N 0.547 121.045 120.400 0.162 0.000 2.123 69 D HA -0.093 4.547 4.640 0.000 0.000 0.196 69 D C 2.125 178.507 176.300 0.137 0.000 0.992 69 D CA 1.114 55.247 54.000 0.222 0.000 0.833 69 D CB -0.187 40.706 40.800 0.156 0.000 0.954 69 D HN 0.501 nan 8.370 nan 0.000 0.455 70 L N 0.762 122.022 121.223 0.062 0.000 2.046 70 L HA -0.156 4.184 4.340 0.000 0.000 0.208 70 L C 2.405 179.276 176.870 0.002 0.000 1.077 70 L CA 1.125 55.982 54.840 0.029 0.000 0.747 70 L CB -0.432 41.633 42.059 0.011 0.000 0.896 70 L HN -0.024 nan 8.230 nan 0.000 0.432 71 E N -0.668 119.503 120.200 -0.049 0.000 2.077 71 E HA -0.229 4.121 4.350 0.000 0.000 0.193 71 E C 2.135 178.668 176.600 -0.112 0.000 0.989 71 E CA 1.446 57.770 56.400 -0.127 0.000 0.800 71 E CB -0.129 29.445 29.700 -0.211 0.000 0.746 71 E HN 0.401 nan 8.360 nan 0.000 0.452 72 Y N 0.491 120.796 120.300 0.008 0.000 2.145 72 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 72 Y C 2.140 178.021 175.900 -0.030 0.000 1.145 72 Y CA 0.819 58.911 58.100 -0.013 0.000 1.148 72 Y CB -0.413 38.068 38.460 0.036 0.000 0.981 72 Y HN 0.032 nan 8.280 nan 0.000 0.507 73 I N -0.125 120.531 120.570 0.143 0.000 2.208 73 I HA -0.311 3.859 4.170 0.000 0.000 0.245 73 I C 2.502 178.631 176.117 0.021 0.000 1.097 73 I CA 1.769 63.107 61.300 0.062 0.000 1.363 73 I CB -0.357 37.669 38.000 0.044 0.000 1.051 73 I HN 0.253 nan 8.210 nan 0.000 0.413 74 E N 1.043 121.247 120.200 0.008 0.000 2.077 74 E HA -0.256 4.094 4.350 0.000 0.000 0.193 74 E C 2.279 178.868 176.600 -0.018 0.000 0.989 74 E CA 1.347 57.738 56.400 -0.015 0.000 0.800 74 E CB -0.048 29.637 29.700 -0.026 0.000 0.746 74 E HN 0.497 nan 8.360 nan 0.000 0.452 75 A N 0.312 123.124 122.820 -0.014 0.000 1.902 75 A HA -0.134 4.186 4.320 0.000 0.000 0.217 75 A C 2.368 179.945 177.584 -0.012 0.000 1.181 75 A CA 1.411 53.436 52.037 -0.019 0.000 0.623 75 A CB -0.531 18.457 19.000 -0.021 0.000 0.818 75 A HN 0.231 nan 8.150 nan 0.000 0.443 76 V N -0.295 119.617 119.914 -0.003 0.000 2.453 76 V HA -0.171 3.949 4.120 0.000 0.000 0.247 76 V C 3.011 179.093 176.094 -0.020 0.000 1.048 76 V CA 1.629 63.918 62.300 -0.018 0.000 1.049 76 V CB -1.068 30.742 31.823 -0.022 0.000 0.672 76 V HN 0.602 nan 8.190 nan 0.000 0.457 77 A N 0.642 123.450 122.820 -0.020 0.000 1.978 77 A HA -0.109 4.211 4.320 0.000 0.000 0.220 77 A C 2.249 179.818 177.584 -0.025 0.000 1.170 77 A CA 1.833 53.853 52.037 -0.027 0.000 0.636 77 A CB -0.945 18.034 19.000 -0.036 0.000 0.810 77 A HN 0.559 nan 8.150 nan 0.000 0.448 78 G N -1.479 107.308 108.800 -0.022 0.000 2.848 78 G HA2 0.130 4.090 3.960 0.000 0.000 0.208 78 G HA3 0.130 4.090 3.960 0.000 0.000 0.208 78 G C 1.021 175.911 174.900 -0.016 0.000 1.152 78 G CA 0.529 45.617 45.100 -0.020 0.000 0.789 78 G HN 0.435 nan 8.290 nan 0.000 0.531 79 E N -0.271 119.919 120.200 -0.016 0.000 2.490 79 E HA 0.177 4.527 4.350 0.000 0.000 0.209 79 E C 1.102 177.698 176.600 -0.008 0.000 0.971 79 E CA -0.152 56.240 56.400 -0.013 0.000 0.988 79 E CB 0.764 30.454 29.700 -0.018 0.000 1.029 79 E HN 0.672 nan 8.360 nan 0.000 0.496 80 I N -1.652 118.914 120.570 -0.007 0.000 2.750 80 I HA 0.461 4.631 4.170 0.000 0.000 0.308 80 I C 0.637 176.759 176.117 0.008 0.000 1.016 80 I CA -0.662 60.641 61.300 0.004 0.000 1.098 80 I CB 2.198 40.199 38.000 0.001 0.000 1.279 80 I HN -0.211 nan 8.210 nan 0.000 0.454 81 S N 0.258 115.976 115.700 0.030 0.000 2.820 81 S HA 0.110 4.580 4.470 0.000 0.000 0.265 81 S C 0.930 175.569 174.600 0.065 0.000 1.043 81 S CA -0.285 57.934 58.200 0.032 0.000 1.245 81 S CB -0.448 62.770 63.200 0.031 0.000 1.187 81 S HN 0.934 nan 8.310 nan 0.000 0.673 82 H N 1.663 120.721 119.070 -0.020 0.000 2.338 82 H HA 0.557 5.113 4.556 0.000 0.000 0.291 82 H C 0.979 176.289 175.328 -0.031 0.000 0.989 82 H CA 0.774 56.809 56.048 -0.023 0.000 1.281 82 H CB 0.147 29.896 29.762 -0.021 0.000 1.484 82 H HN 0.455 nan 8.280 nan 0.000 0.576 83 A N 1.719 124.532 122.820 -0.012 0.000 2.406 83 A HA 0.201 4.521 4.320 0.000 0.000 0.243 83 A C 0.101 177.636 177.584 -0.083 0.000 1.082 83 A CA -0.125 51.867 52.037 -0.075 0.000 0.786 83 A CB 0.361 19.373 19.000 0.020 0.000 1.029 83 A HN 0.634 nan 8.150 nan 0.000 0.495 84 Q N -0.245 119.510 119.800 -0.076 0.000 2.221 84 Q HA 0.519 4.859 4.340 0.000 0.000 0.242 84 Q C -0.890 175.106 176.000 -0.007 0.000 0.940 84 Q CA -0.327 55.456 55.803 -0.034 0.000 0.896 84 Q CB 1.544 30.283 28.738 0.002 0.000 1.226 84 Q HN 0.683 nan 8.270 nan 0.000 0.463 85 I N 1.512 122.078 120.570 -0.007 0.000 2.331 85 I HA 0.382 4.552 4.170 0.000 0.000 0.292 85 I C -0.216 175.911 176.117 0.018 0.000 0.998 85 I CA -0.378 60.921 61.300 -0.001 0.000 1.267 85 I CB 1.315 39.306 38.000 -0.015 0.000 1.386 85 I HN 0.562 nan 8.210 nan 0.000 0.476 86 A N 4.709 127.542 122.820 0.022 0.000 2.299 86 A HA 0.867 5.187 4.320 0.000 0.000 0.332 86 A C -0.295 177.287 177.584 -0.004 0.000 1.131 86 A CA -0.421 51.629 52.037 0.023 0.000 0.844 86 A CB 1.886 20.906 19.000 0.032 0.000 1.251 86 A HN 0.605 nan 8.150 nan 0.000 0.486 87 T N -0.580 113.963 114.554 -0.019 0.000 2.816 87 T HA 0.566 4.916 4.350 0.000 0.000 0.299 87 T C -1.928 172.718 174.700 -0.090 0.000 1.230 87 T CA -0.302 61.776 62.100 -0.036 0.000 1.007 87 T CB 1.102 69.970 68.868 0.001 0.000 1.289 87 T HN 0.915 nan 8.240 nan 0.000 0.508 88 L N 2.919 124.076 121.223 -0.111 0.000 2.365 88 L HA 0.917 5.257 4.340 0.000 0.000 0.273 88 L C -1.704 175.098 176.870 -0.114 0.000 1.000 88 L CA -0.713 54.015 54.840 -0.186 0.000 0.819 88 L CB 1.608 43.513 42.059 -0.257 0.000 1.284 88 L HN 0.608 nan 8.230 nan 0.000 0.418 89 L N 5.284 126.432 121.223 -0.125 0.000 2.441 89 L HA 0.610 4.950 4.340 0.000 0.000 0.270 89 L C -1.847 174.943 176.870 -0.132 0.000 0.973 89 L CA -0.257 54.529 54.840 -0.089 0.000 0.842 89 L CB 1.657 43.694 42.059 -0.036 0.000 1.239 89 L HN 0.494 nan 8.230 nan 0.000 0.406 90 L N 7.769 128.918 121.223 -0.123 0.000 2.276 90 L HA 0.575 4.915 4.340 0.000 0.000 0.286 90 L C -2.087 174.679 176.870 -0.174 0.000 1.024 90 L CA -1.515 53.248 54.840 -0.128 0.000 0.826 90 L CB 0.960 42.971 42.059 -0.081 0.000 1.211 90 L HN 0.470 nan 8.230 nan 0.000 0.422 91 P HA 0.181 nan 4.420 nan 0.000 0.262 91 P C 0.897 178.139 177.300 -0.097 0.000 1.182 91 P CA 0.775 63.684 63.100 -0.319 0.000 0.761 91 P CB 0.756 32.230 31.700 -0.376 0.000 0.795 92 G N 2.082 110.866 108.800 -0.026 0.000 2.254 92 G HA2 -0.254 3.706 3.960 0.000 0.000 0.225 92 G HA3 -0.254 3.706 3.960 0.000 0.000 0.225 92 G C 0.658 175.568 174.900 0.018 0.000 1.003 92 G CA 0.253 45.356 45.100 0.005 0.000 0.622 92 G HN 0.484 nan 8.290 nan 0.000 0.507 93 I N 0.552 121.126 120.570 0.007 0.000 3.534 93 I HA 0.431 4.601 4.170 0.000 0.000 0.251 93 I C 1.717 177.847 176.117 0.020 0.000 1.136 93 I CA 0.532 61.849 61.300 0.028 0.000 1.475 93 I CB 0.204 38.224 38.000 0.033 0.000 1.526 93 I HN 0.271 nan 8.210 nan 0.000 0.454 94 G N 0.791 109.593 108.800 0.003 0.000 2.412 94 G HA2 0.513 4.474 3.960 0.000 0.000 0.318 94 G HA3 0.513 4.474 3.960 0.000 0.000 0.318 94 G C -0.480 174.460 174.900 0.067 0.000 1.146 94 G CA -0.102 45.011 45.100 0.021 0.000 0.882 94 G HN 0.316 nan 8.290 nan 0.000 0.501 95 S N -1.186 114.565 115.700 0.086 0.000 2.759 95 S HA 0.453 4.923 4.470 0.000 0.000 0.310 95 S C 1.457 176.072 174.600 0.025 0.000 1.123 95 S CA 0.065 58.332 58.200 0.112 0.000 0.959 95 S CB 1.253 64.489 63.200 0.059 0.000 1.172 95 S HN 1.236 nan 8.310 nan 0.000 0.539 96 V N -1.028 118.772 119.914 -0.190 0.000 2.515 96 V HA -0.127 3.993 4.120 0.000 0.000 0.250 96 V C 2.411 178.264 176.094 -0.402 0.000 1.058 96 V CA 2.076 64.057 62.300 -0.532 0.000 1.064 96 V CB -1.776 29.347 31.823 -1.166 0.000 0.675 96 V HN 1.049 nan 8.190 nan 0.000 0.461 97 H N 1.108 120.022 119.070 -0.261 0.000 2.387 97 H HA -0.162 4.394 4.556 0.000 0.000 0.299 97 H C 1.904 177.209 175.328 -0.039 0.000 1.090 97 H CA 2.088 58.066 56.048 -0.116 0.000 1.332 97 H CB -0.052 29.670 29.762 -0.068 0.000 1.386 97 H HN 0.489 nan 8.280 nan 0.000 0.516 98 D N 0.828 121.182 120.400 -0.077 0.000 2.144 98 D HA -0.125 4.515 4.640 0.000 0.000 0.200 98 D C 2.397 178.667 176.300 -0.050 0.000 0.978 98 D CA 0.381 54.330 54.000 -0.086 0.000 0.833 98 D CB -0.193 40.610 40.800 0.005 0.000 0.961 98 D HN 0.318 nan 8.370 nan 0.000 0.470 99 L N 1.670 122.885 121.223 -0.014 0.000 2.017 99 L HA -0.136 4.204 4.340 0.000 0.000 0.208 99 L C 2.170 179.115 176.870 0.126 0.000 1.073 99 L CA 1.763 56.643 54.840 0.067 0.000 0.745 99 L CB -0.540 41.581 42.059 0.104 0.000 0.894 99 L HN -0.161 nan 8.230 nan 0.000 0.432 100 K N -0.712 119.759 120.400 0.118 0.000 2.032 100 K HA -0.218 4.102 4.320 0.000 0.000 0.209 100 K C 1.865 178.522 176.600 0.093 0.000 1.048 100 K CA 1.790 58.179 56.287 0.171 0.000 0.927 100 K CB -0.131 32.475 32.500 0.177 0.000 0.712 100 K HN 0.413 nan 8.250 nan 0.000 0.441 101 N N 0.667 119.336 118.700 -0.051 0.000 2.188 101 N HA -0.133 4.607 4.740 0.000 0.000 0.184 101 N C 1.672 177.194 175.510 0.020 0.000 1.018 101 N CA 1.330 54.349 53.050 -0.052 0.000 0.858 101 N CB -0.382 38.011 38.487 -0.156 0.000 0.989 101 N HN 0.324 nan 8.380 nan 0.000 0.426 102 A N 0.302 123.147 122.820 0.042 0.000 1.930 102 A HA -0.170 4.150 4.320 0.000 0.000 0.217 102 A C 2.142 179.777 177.584 0.084 0.000 1.175 102 A CA 0.963 53.035 52.037 0.058 0.000 0.627 102 A CB -0.950 18.088 19.000 0.062 0.000 0.815 102 A HN 0.396 nan 8.150 nan 0.000 0.443 103 Y N 0.662 120.973 120.300 0.019 0.000 2.128 103 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 103 Y C 2.551 178.458 175.900 0.011 0.000 1.154 103 Y CA 2.431 60.544 58.100 0.022 0.000 1.149 103 Y CB -0.363 38.119 38.460 0.037 0.000 0.976 103 Y HN 0.436 nan 8.280 nan 0.000 0.505 104 Q N -0.309 119.560 119.800 0.116 0.000 2.135 104 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 104 Q C 2.341 178.311 176.000 -0.050 0.000 0.981 104 Q CA 1.424 57.244 55.803 0.029 0.000 0.856 104 Q CB -0.353 28.430 28.738 0.075 0.000 0.902 104 Q HN 0.610 nan 8.270 nan 0.000 0.425 105 A N -0.408 122.390 122.820 -0.037 0.000 2.167 105 A HA 0.214 4.534 4.320 0.000 0.000 0.214 105 A C 1.544 179.086 177.584 -0.070 0.000 1.151 105 A CA 1.131 53.144 52.037 -0.040 0.000 0.735 105 A CB -0.007 18.985 19.000 -0.012 0.000 0.802 105 A HN 0.493 nan 8.150 nan 0.000 0.467 106 G N -2.744 105.981 108.800 -0.125 0.000 2.273 106 G HA2 0.243 4.203 3.960 0.000 0.000 0.162 106 G HA3 0.243 4.203 3.960 0.000 0.000 0.162 106 G C 0.339 175.155 174.900 -0.140 0.000 1.006 106 G CA -0.028 44.981 45.100 -0.151 0.000 0.704 106 G HN 1.336 nan 8.290 nan 0.000 0.487 107 A N 0.461 123.226 122.820 -0.093 0.000 2.477 107 A HA 0.703 5.023 4.320 0.000 0.000 0.246 107 A C 1.319 178.888 177.584 -0.025 0.000 1.078 107 A CA 0.453 52.472 52.037 -0.029 0.000 0.770 107 A CB 0.364 19.382 19.000 0.030 0.000 1.011 107 A HN 0.224 nan 8.150 nan 0.000 0.494 108 R N 1.202 121.712 120.500 0.016 0.000 2.453 108 R HA 0.192 4.532 4.340 0.000 0.000 0.233 108 R C -0.531 175.832 176.300 0.105 0.000 0.895 108 R CA 0.419 56.559 56.100 0.066 0.000 1.028 108 R CB 0.359 30.671 30.300 0.020 0.000 1.255 108 R HN 0.506 nan 8.270 nan 0.000 0.571 109 V N 1.441 121.405 119.914 0.084 0.000 2.513 109 V HA 0.467 4.588 4.120 0.000 0.000 0.299 109 V C -0.427 175.704 176.094 0.061 0.000 1.035 109 V CA -1.006 61.344 62.300 0.084 0.000 0.889 109 V CB 2.370 34.251 31.823 0.096 0.000 0.988 109 V HN -0.171 nan 8.190 nan 0.000 0.440 110 V N 6.071 126.018 119.914 0.055 0.000 2.638 110 V HA 0.681 4.801 4.120 0.000 0.000 0.306 110 V C -0.710 175.382 176.094 -0.004 0.000 1.052 110 V CA -0.696 61.621 62.300 0.028 0.000 0.885 110 V CB 2.107 33.968 31.823 0.063 0.000 0.999 110 V HN 0.940 nan 8.190 nan 0.000 0.424 111 R N 4.705 125.155 120.500 -0.085 0.000 2.246 111 R HA 0.615 4.955 4.340 0.000 0.000 0.332 111 R C -0.927 175.297 176.300 -0.127 0.000 0.974 111 R CA -0.366 55.656 56.100 -0.130 0.000 0.837 111 R CB 1.802 31.894 30.300 -0.348 0.000 1.145 111 R HN 0.579 nan 8.270 nan 0.000 0.467 112 V N 3.068 122.971 119.914 -0.017 0.000 2.389 112 V HA 0.467 4.587 4.120 0.000 0.000 0.264 112 V C 0.200 176.309 176.094 0.025 0.000 1.049 112 V CA -0.590 61.704 62.300 -0.010 0.000 0.932 112 V CB 1.038 32.895 31.823 0.057 0.000 1.011 112 V HN 0.850 nan 8.190 nan 0.000 0.475 113 A N 4.528 127.331 122.820 -0.027 0.000 2.292 113 A HA 0.854 5.174 4.320 0.000 0.000 0.319 113 A C 0.278 177.907 177.584 0.075 0.000 1.206 113 A CA -0.297 51.794 52.037 0.089 0.000 0.835 113 A CB 1.080 20.087 19.000 0.011 0.000 1.164 113 A HN 0.888 nan 8.150 nan 0.000 0.505 114 T N -0.438 114.195 114.554 0.131 0.000 2.906 114 T HA 0.537 4.887 4.350 0.000 0.000 0.295 114 T C -0.224 174.561 174.700 0.142 0.000 1.075 114 T CA -0.577 61.587 62.100 0.106 0.000 1.005 114 T CB 0.826 69.749 68.868 0.092 0.000 1.136 114 T HN 0.773 nan 8.240 nan 0.000 0.498 115 H N 0.554 119.648 119.070 0.040 0.000 2.948 115 H HA 0.138 4.694 4.556 0.000 0.000 0.351 115 H C 1.872 177.224 175.328 0.041 0.000 1.079 115 H CA 0.038 56.107 56.048 0.035 0.000 1.407 115 H CB 0.478 30.243 29.762 0.004 0.000 1.373 115 H HN 0.980 nan 8.280 nan 0.000 0.605 116 C N 1.528 120.451 119.300 -0.628 0.000 2.403 116 C HA -0.163 4.297 4.460 0.000 0.000 0.282 116 C C 2.239 177.094 174.990 -0.225 0.000 1.297 116 C CA 1.090 59.892 59.018 -0.361 0.000 1.785 116 C CB -1.725 25.791 27.740 -0.373 0.000 1.963 116 C HN 0.925 nan 8.230 nan 0.000 0.507 117 T N -2.851 111.568 114.554 -0.226 0.000 3.081 117 T HA 0.140 4.490 4.350 0.000 0.000 0.250 117 T C 0.796 175.521 174.700 0.042 0.000 1.100 117 T CA 0.644 62.723 62.100 -0.036 0.000 1.038 117 T CB -0.278 68.616 68.868 0.043 0.000 0.962 117 T HN 0.582 nan 8.240 nan 0.000 0.516 118 E N 0.940 121.181 120.200 0.068 0.000 2.651 118 E HA 0.516 4.866 4.350 0.000 0.000 0.213 118 E C 1.325 177.985 176.600 0.099 0.000 1.028 118 E CA -0.075 56.382 56.400 0.094 0.000 1.183 118 E CB 0.378 30.152 29.700 0.122 0.000 1.188 118 E HN 0.564 nan 8.360 nan 0.000 0.444 119 A N 1.665 124.544 122.820 0.098 0.000 2.019 119 A HA -0.207 4.113 4.320 0.000 0.000 0.219 119 A C 1.747 179.482 177.584 0.251 0.000 1.164 119 A CA 1.651 53.774 52.037 0.144 0.000 0.644 119 A CB -0.293 18.770 19.000 0.105 0.000 0.805 119 A HN 0.237 nan 8.150 nan 0.000 0.449 120 D N 0.360 120.891 120.400 0.219 0.000 2.310 120 D HA -0.123 4.517 4.640 0.000 0.000 0.212 120 D C 1.491 177.862 176.300 0.119 0.000 0.965 120 D CA 1.422 55.573 54.000 0.252 0.000 0.879 120 D CB -1.071 39.840 40.800 0.186 0.000 0.921 120 D HN 0.544 nan 8.370 nan 0.000 0.510 121 V N -1.199 118.777 119.914 0.103 0.000 3.217 121 V HA -0.003 4.117 4.120 0.000 0.000 0.264 121 V C 1.941 178.088 176.094 0.088 0.000 1.135 121 V CA 1.230 63.571 62.300 0.069 0.000 1.142 121 V CB -0.913 30.941 31.823 0.053 0.000 0.754 121 V HN 0.298 nan 8.190 nan 0.000 0.484 122 S N -0.865 114.907 115.700 0.119 0.000 2.593 122 S HA 0.055 4.525 4.470 0.000 0.000 0.217 122 S C 1.775 176.450 174.600 0.125 0.000 0.966 122 S CA 0.640 58.934 58.200 0.157 0.000 0.914 122 S CB -0.191 63.126 63.200 0.194 0.000 0.776 122 S HN 0.685 nan 8.310 nan 0.000 0.523 123 K N 1.280 121.570 120.400 -0.184 0.000 2.009 123 K HA -0.180 4.141 4.320 0.000 0.000 0.210 123 K C 2.152 178.639 176.600 -0.188 0.000 1.049 123 K CA 1.750 57.686 56.287 -0.586 0.000 0.929 123 K CB -0.202 31.697 32.500 -1.002 0.000 0.714 123 K HN 0.297 nan 8.250 nan 0.000 0.440 124 Q N -0.040 119.689 119.800 -0.118 0.000 2.061 124 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 124 Q C 2.118 178.026 176.000 -0.153 0.000 0.984 124 Q CA 1.878 57.592 55.803 -0.148 0.000 0.846 124 Q CB -0.663 27.929 28.738 -0.244 0.000 0.902 124 Q HN 0.603 nan 8.270 nan 0.000 0.421 125 H N 0.156 119.222 119.070 -0.007 0.000 2.357 125 H HA -0.001 4.555 4.556 0.000 0.000 0.301 125 H C 2.149 177.530 175.328 0.088 0.000 1.082 125 H CA 1.239 57.306 56.048 0.030 0.000 1.342 125 H CB -0.209 29.561 29.762 0.013 0.000 1.389 125 H HN 0.132 nan 8.280 nan 0.000 0.511 126 I N 0.580 121.274 120.570 0.206 0.000 2.226 126 I HA -0.236 3.934 4.170 0.000 0.000 0.245 126 I C 2.128 178.323 176.117 0.129 0.000 1.100 126 I CA 1.373 62.776 61.300 0.172 0.000 1.374 126 I CB -0.204 37.927 38.000 0.217 0.000 1.057 126 I HN 0.346 nan 8.210 nan 0.000 0.413 127 E N -0.048 120.210 120.200 0.097 0.000 2.058 127 E HA -0.292 4.058 4.350 0.000 0.000 0.194 127 E C 2.114 178.754 176.600 0.066 0.000 0.997 127 E CA 1.712 58.150 56.400 0.064 0.000 0.801 127 E CB -0.253 29.463 29.700 0.026 0.000 0.746 127 E HN 0.452 nan 8.360 nan 0.000 0.450 128 Y N 0.924 121.196 120.300 -0.046 0.000 2.128 128 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 128 Y C 2.264 178.131 175.900 -0.055 0.000 1.154 128 Y CA 1.666 59.728 58.100 -0.063 0.000 1.149 128 Y CB -0.370 38.038 38.460 -0.087 0.000 0.976 128 Y HN 0.031 nan 8.280 nan 0.000 0.505 129 A N 0.377 123.295 122.820 0.164 0.000 1.908 129 A HA -0.218 4.102 4.320 0.000 0.000 0.218 129 A C 2.255 179.831 177.584 -0.013 0.000 1.181 129 A CA 1.787 53.872 52.037 0.079 0.000 0.627 129 A CB -0.526 18.547 19.000 0.121 0.000 0.818 129 A HN 0.373 nan 8.150 nan 0.000 0.445 130 R N -0.011 120.488 120.500 -0.001 0.000 2.092 130 R HA -0.052 4.288 4.340 0.000 0.000 0.231 130 R C 1.584 177.837 176.300 -0.078 0.000 1.119 130 R CA 1.217 57.306 56.100 -0.019 0.000 0.970 130 R CB -0.844 29.462 30.300 0.010 0.000 0.864 130 R HN 0.570 nan 8.270 nan 0.000 0.440 131 N N 0.859 119.477 118.700 -0.137 0.000 2.244 131 N HA -0.072 4.668 4.740 0.000 0.000 0.183 131 N C 1.828 177.177 175.510 -0.268 0.000 1.016 131 N CA 0.778 53.708 53.050 -0.200 0.000 0.866 131 N CB -0.090 38.240 38.487 -0.261 0.000 0.980 131 N HN 0.209 nan 8.380 nan 0.000 0.430 132 L N -0.487 120.526 121.223 -0.349 0.000 2.376 132 L HA 0.067 4.407 4.340 0.000 0.000 0.219 132 L C 1.347 178.037 176.870 -0.299 0.000 1.133 132 L CA 0.623 55.183 54.840 -0.467 0.000 0.816 132 L CB -0.313 41.352 42.059 -0.658 0.000 0.933 132 L HN 0.237 nan 8.230 nan 0.000 0.449 133 G N -0.488 108.232 108.800 -0.133 0.000 2.141 133 G HA2 -0.273 3.687 3.960 0.000 0.000 0.231 133 G HA3 -0.273 3.687 3.960 0.000 0.000 0.231 133 G C 0.282 175.215 174.900 0.055 0.000 0.984 133 G CA -0.120 44.967 45.100 -0.023 0.000 0.660 133 G HN 0.191 nan 8.290 nan 0.000 0.525 134 M N 0.460 120.091 119.600 0.052 0.000 2.228 134 M HA 0.335 4.815 4.480 0.000 0.000 0.326 134 M C 0.388 176.736 176.300 0.080 0.000 1.122 134 M CA -0.355 55.016 55.300 0.118 0.000 1.161 134 M CB 0.388 33.071 32.600 0.138 0.000 1.437 134 M HN 0.136 nan 8.290 nan 0.000 0.465 135 D N 1.454 121.906 120.400 0.087 0.000 2.338 135 D HA 0.093 4.733 4.640 0.000 0.000 0.255 135 D C -0.984 175.354 176.300 0.063 0.000 1.237 135 D CA 0.237 54.278 54.000 0.068 0.000 0.883 135 D CB 0.539 41.386 40.800 0.079 0.000 1.087 135 D HN 0.395 nan 8.370 nan 0.000 0.485 136 T N 3.731 118.319 114.554 0.056 0.000 2.743 136 T HA 0.422 4.772 4.350 0.000 0.000 0.292 136 T C -0.219 174.517 174.700 0.061 0.000 0.972 136 T CA -0.642 61.496 62.100 0.064 0.000 0.967 136 T CB 1.049 69.958 68.868 0.068 0.000 0.926 136 T HN 0.108 nan 8.240 nan 0.000 0.459 137 V N 2.610 122.565 119.914 0.069 0.000 2.604 137 V HA 0.768 4.888 4.120 0.000 0.000 0.305 137 V C 0.698 176.857 176.094 0.109 0.000 1.043 137 V CA -0.937 61.416 62.300 0.089 0.000 0.888 137 V CB 2.107 33.990 31.823 0.100 0.000 0.995 137 V HN 0.979 nan 8.190 nan 0.000 0.429 138 G N 2.224 111.097 108.800 0.121 0.000 2.377 138 G HA2 0.629 4.589 3.960 0.000 0.000 0.299 138 G HA3 0.629 4.589 3.960 0.000 0.000 0.299 138 G C -1.441 173.587 174.900 0.213 0.000 1.150 138 G CA -0.253 44.929 45.100 0.137 0.000 0.847 138 G HN 0.569 nan 8.290 nan 0.000 0.501 139 F N 2.348 122.303 119.950 0.009 0.000 2.579 139 F HA 0.511 5.038 4.527 0.000 0.000 0.325 139 F C -0.837 174.972 175.800 0.016 0.000 1.162 139 F CA -0.996 57.002 58.000 -0.004 0.000 0.946 139 F CB 1.496 40.425 39.000 -0.119 0.000 1.211 139 F HN 0.254 nan 8.300 nan 0.000 0.447 140 L N 7.276 128.461 121.223 -0.064 0.000 2.255 140 L HA 0.448 4.788 4.340 0.000 0.000 0.289 140 L C -0.074 176.756 176.870 -0.066 0.000 1.046 140 L CA -0.333 54.500 54.840 -0.013 0.000 0.816 140 L CB 1.209 43.281 42.059 0.021 0.000 1.197 140 L HN 0.640 nan 8.230 nan 0.000 0.427 141 M N 4.135 123.773 119.600 0.064 0.000 2.291 141 M HA 0.327 4.807 4.480 0.000 0.000 0.324 141 M C 0.475 176.834 176.300 0.098 0.000 1.148 141 M CA -0.496 54.894 55.300 0.151 0.000 1.104 141 M CB 0.918 33.723 32.600 0.343 0.000 1.483 141 M HN 0.535 nan 8.290 nan 0.000 0.467 142 M N -0.030 119.686 119.600 0.194 0.000 2.249 142 M HA -0.194 4.286 4.480 0.000 0.000 0.198 142 M C 0.547 176.862 176.300 0.026 0.000 0.394 142 M CA 0.337 55.754 55.300 0.196 0.000 0.427 142 M CB -2.447 30.332 32.600 0.299 0.000 1.307 142 M HN 0.846 nan 8.290 nan 0.000 0.924 143 S N -0.227 115.502 115.700 0.048 0.000 2.547 143 S HA -0.085 4.385 4.470 0.000 0.000 0.235 143 S C 1.460 176.070 174.600 0.016 0.000 0.980 143 S CA 1.185 59.384 58.200 -0.002 0.000 0.941 143 S CB -0.406 62.814 63.200 0.034 0.000 0.763 143 S HN 0.768 nan 8.310 nan 0.000 0.532 144 H N -0.502 118.562 119.070 -0.010 0.000 2.548 144 H HA 0.238 4.794 4.556 0.000 0.000 0.265 144 H C 1.435 176.754 175.328 -0.014 0.000 0.969 144 H CA 0.336 56.375 56.048 -0.014 0.000 1.155 144 H CB -0.276 29.483 29.762 -0.006 0.000 1.394 144 H HN 0.316 nan 8.280 nan 0.000 0.570 145 M N 1.479 120.752 119.600 -0.544 0.000 2.492 145 M HA 0.176 4.656 4.480 0.000 0.000 0.262 145 M C 1.069 177.254 176.300 -0.191 0.000 1.090 145 M CA 0.511 55.550 55.300 -0.435 0.000 1.110 145 M CB -0.123 32.292 32.600 -0.307 0.000 1.407 145 M HN 0.388 nan 8.290 nan 0.000 0.470 146 I N -2.892 117.586 120.570 -0.152 0.000 2.969 146 I HA 0.557 4.727 4.170 0.000 0.000 0.307 146 I C -2.755 173.305 176.117 -0.094 0.000 1.149 146 I CA -2.507 58.731 61.300 -0.104 0.000 1.008 146 I CB 1.536 39.474 38.000 -0.103 0.000 1.232 146 I HN -0.242 nan 8.210 nan 0.000 0.435 147 P HA 0.139 nan 4.420 nan 0.000 0.269 147 P C 0.597 177.827 177.300 -0.118 0.000 1.215 147 P CA -0.095 62.956 63.100 -0.082 0.000 0.780 147 P CB 0.881 32.542 31.700 -0.066 0.000 0.898 148 A N 2.297 125.037 122.820 -0.135 0.000 1.927 148 A HA -0.269 4.051 4.320 0.000 0.000 0.220 148 A C 1.966 179.410 177.584 -0.233 0.000 1.185 148 A CA 1.798 53.709 52.037 -0.210 0.000 0.639 148 A CB -1.129 17.763 19.000 -0.181 0.000 0.820 148 A HN 0.664 nan 8.150 nan 0.000 0.451 149 E N -0.600 119.507 120.200 -0.155 0.000 2.072 149 E HA -0.175 4.175 4.350 0.000 0.000 0.191 149 E C 1.992 178.516 176.600 -0.126 0.000 0.985 149 E CA 1.082 57.401 56.400 -0.134 0.000 0.801 149 E CB -0.097 29.550 29.700 -0.087 0.000 0.750 149 E HN 0.372 nan 8.360 nan 0.000 0.452 150 K N 0.779 121.113 120.400 -0.109 0.000 2.057 150 K HA -0.136 4.184 4.320 0.000 0.000 0.207 150 K C 2.219 178.755 176.600 -0.106 0.000 1.049 150 K CA 0.550 56.783 56.287 -0.089 0.000 0.931 150 K CB -0.622 31.834 32.500 -0.074 0.000 0.714 150 K HN 0.101 nan 8.250 nan 0.000 0.440 151 L N 1.184 122.315 121.223 -0.154 0.000 2.042 151 L HA -0.129 4.211 4.340 0.000 0.000 0.210 151 L C 2.152 178.920 176.870 -0.169 0.000 1.076 151 L CA 1.950 56.691 54.840 -0.166 0.000 0.749 151 L CB -0.686 41.229 42.059 -0.240 0.000 0.893 151 L HN 0.167 nan 8.230 nan 0.000 0.432 152 A N -1.176 121.462 122.820 -0.304 0.000 1.969 152 A HA -0.193 4.127 4.320 0.000 0.000 0.218 152 A C 2.155 179.730 177.584 -0.014 0.000 1.169 152 A CA 1.597 53.510 52.037 -0.207 0.000 0.635 152 A CB -0.536 18.307 19.000 -0.262 0.000 0.810 152 A HN 0.600 nan 8.150 nan 0.000 0.445 153 E N -0.520 119.652 120.200 -0.047 0.000 2.106 153 E HA -0.177 4.173 4.350 0.000 0.000 0.192 153 E C 2.205 178.797 176.600 -0.014 0.000 0.984 153 E CA 1.073 57.457 56.400 -0.026 0.000 0.806 153 E CB -0.079 29.600 29.700 -0.034 0.000 0.750 153 E HN 0.538 nan 8.360 nan 0.000 0.458 154 Q N -0.337 119.461 119.800 -0.004 0.000 2.079 154 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 154 Q C 2.343 178.360 176.000 0.028 0.000 0.974 154 Q CA 1.456 57.265 55.803 0.010 0.000 0.840 154 Q CB -0.571 28.173 28.738 0.010 0.000 0.898 154 Q HN 0.367 nan 8.270 nan 0.000 0.430 155 G N 1.186 110.054 108.800 0.114 0.000 2.418 155 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 155 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 155 G C 1.632 176.543 174.900 0.019 0.000 1.158 155 G CA 1.187 46.367 45.100 0.133 0.000 0.771 155 G HN 0.277 nan 8.290 nan 0.000 0.545 156 K N 0.415 120.825 120.400 0.018 0.000 2.097 156 K HA 0.074 4.394 4.320 0.000 0.000 0.206 156 K C 2.448 178.960 176.600 -0.147 0.000 1.049 156 K CA 0.821 57.083 56.287 -0.042 0.000 0.933 156 K CB -0.552 31.934 32.500 -0.023 0.000 0.717 156 K HN 0.349 nan 8.250 nan 0.000 0.442 157 L N -0.148 120.957 121.223 -0.196 0.000 2.012 157 L HA -0.237 4.104 4.340 0.000 0.000 0.210 157 L C 2.515 178.892 176.870 -0.821 0.000 1.073 157 L CA 1.784 56.356 54.840 -0.447 0.000 0.748 157 L CB -0.375 41.506 42.059 -0.296 0.000 0.891 157 L HN 0.303 nan 8.230 nan 0.000 0.431 158 M N -0.993 118.357 119.600 -0.417 0.000 2.213 158 M HA -0.224 4.256 4.480 0.000 0.000 0.263 158 M C 2.211 178.417 176.300 -0.156 0.000 1.062 158 M CA 1.564 56.723 55.300 -0.235 0.000 1.105 158 M CB -0.377 32.216 32.600 -0.012 0.000 1.385 158 M HN 0.248 nan 8.290 nan 0.000 0.417 159 E N 0.285 120.398 120.200 -0.144 0.000 2.106 159 E HA -0.182 4.168 4.350 0.000 0.000 0.192 159 E C 1.963 178.515 176.600 -0.079 0.000 0.984 159 E CA 1.583 57.937 56.400 -0.077 0.000 0.806 159 E CB 0.082 29.744 29.700 -0.062 0.000 0.750 159 E HN 0.493 nan 8.360 nan 0.000 0.458 160 S N -0.469 115.130 115.700 -0.169 0.000 2.447 160 S HA -0.137 4.333 4.470 0.000 0.000 0.233 160 S C 1.603 176.219 174.600 0.027 0.000 1.006 160 S CA 0.570 58.703 58.200 -0.111 0.000 0.957 160 S CB -0.432 62.671 63.200 -0.161 0.000 0.773 160 S HN 0.331 nan 8.310 nan 0.000 0.507 161 Y N 1.779 122.097 120.300 0.031 0.000 2.516 161 Y HA 0.375 4.925 4.550 0.000 0.000 0.291 161 Y C 2.221 178.140 175.900 0.031 0.000 1.131 161 Y CA -0.389 57.732 58.100 0.035 0.000 1.281 161 Y CB -0.763 37.726 38.460 0.048 0.000 1.013 161 Y HN 0.501 nan 8.280 nan 0.000 0.554 162 G N -1.398 107.489 108.800 0.145 0.000 2.273 162 G HA2 -0.014 3.946 3.960 0.000 0.000 0.162 162 G HA3 -0.014 3.946 3.960 0.000 0.000 0.162 162 G C 0.229 175.171 174.900 0.071 0.000 1.006 162 G CA -0.389 44.766 45.100 0.091 0.000 0.704 162 G HN 0.513 nan 8.290 nan 0.000 0.487 163 A N 0.914 123.776 122.820 0.071 0.000 2.440 163 A HA 0.632 4.952 4.320 0.000 0.000 0.251 163 A C 1.467 179.060 177.584 0.017 0.000 1.089 163 A CA 1.414 53.483 52.037 0.052 0.000 0.779 163 A CB 0.334 19.366 19.000 0.055 0.000 1.022 163 A HN 1.342 nan 8.150 nan 0.000 0.492 164 T N -1.701 112.859 114.554 0.011 0.000 3.069 164 T HA 0.279 4.629 4.350 0.000 0.000 0.252 164 T C 0.197 174.874 174.700 -0.038 0.000 1.053 164 T CA 0.274 62.367 62.100 -0.011 0.000 0.964 164 T CB -0.651 68.216 68.868 -0.002 0.000 1.005 164 T HN 0.831 nan 8.240 nan 0.000 0.532 165 C N 1.659 120.938 119.300 -0.034 0.000 2.782 165 C HA 0.747 5.207 4.460 0.000 0.000 0.328 165 C C -1.730 173.232 174.990 -0.046 0.000 1.145 165 C CA -1.087 57.889 59.018 -0.070 0.000 1.358 165 C CB 0.599 28.306 27.740 -0.055 0.000 1.841 165 C HN 0.467 nan 8.230 nan 0.000 0.477 166 I N 5.572 126.047 120.570 -0.159 0.000 2.436 166 I HA 0.400 4.570 4.170 0.000 0.000 0.289 166 I C -0.759 175.176 176.117 -0.304 0.000 1.010 166 I CA -0.331 60.850 61.300 -0.198 0.000 1.098 166 I CB 1.146 38.934 38.000 -0.353 0.000 1.266 166 I HN 0.633 nan 8.210 nan 0.000 0.434 167 Y N 5.599 125.732 120.300 -0.278 0.000 2.420 167 Y HA 0.575 5.125 4.550 0.000 0.000 0.334 167 Y C 0.470 176.150 175.900 -0.366 0.000 1.094 167 Y CA -0.832 57.072 58.100 -0.326 0.000 1.126 167 Y CB 1.996 40.295 38.460 -0.267 0.000 1.217 167 Y HN 0.482 nan 8.280 nan 0.000 0.462 168 M N 1.965 121.495 119.600 -0.115 0.000 2.268 168 M HA 0.887 5.367 4.480 0.000 0.000 0.344 168 M C -1.052 175.178 176.300 -0.118 0.000 1.106 168 M CA -0.860 54.434 55.300 -0.010 0.000 1.010 168 M CB 1.736 34.475 32.600 0.232 0.000 1.649 168 M HN 0.545 nan 8.290 nan 0.000 0.443 169 A N 1.759 124.438 122.820 -0.235 0.000 2.303 169 A HA 0.478 4.798 4.320 0.000 0.000 0.320 169 A C -0.984 176.641 177.584 0.068 0.000 1.192 169 A CA -0.572 51.370 52.037 -0.158 0.000 0.821 169 A CB 0.856 19.537 19.000 -0.532 0.000 1.188 169 A HN 0.831 nan 8.150 nan 0.000 0.492 170 D N 2.540 123.045 120.400 0.175 0.000 2.631 170 D HA 0.237 4.877 4.640 0.000 0.000 0.227 170 D C 0.946 177.356 176.300 0.183 0.000 1.146 170 D CA 0.271 54.366 54.000 0.159 0.000 1.009 170 D CB -0.045 40.825 40.800 0.117 0.000 1.057 170 D HN 0.323 nan 8.370 nan 0.000 0.509 171 S N 0.496 116.270 115.700 0.123 0.000 2.400 171 S HA -0.113 4.357 4.470 0.000 0.000 0.232 171 S C 1.905 176.299 174.600 -0.343 0.000 1.025 171 S CA 1.095 59.216 58.200 -0.131 0.000 0.993 171 S CB 0.090 63.212 63.200 -0.131 0.000 0.808 171 S HN 0.576 nan 8.310 nan 0.000 0.478 172 G N 0.063 108.783 108.800 -0.132 0.000 3.042 172 G HA2 0.391 4.351 3.960 0.000 0.000 0.212 172 G HA3 0.391 4.351 3.960 0.000 0.000 0.212 172 G C 0.884 175.673 174.900 -0.185 0.000 1.166 172 G CA 0.118 45.100 45.100 -0.196 0.000 0.767 172 G HN 0.791 nan 8.290 nan 0.000 0.546 173 G N -0.406 108.340 108.800 -0.090 0.000 2.323 173 G HA2 0.022 3.982 3.960 0.000 0.000 0.292 173 G HA3 0.022 3.982 3.960 0.000 0.000 0.292 173 G C 0.872 175.718 174.900 -0.090 0.000 1.040 173 G CA 0.494 45.586 45.100 -0.012 0.000 0.942 173 G HN 1.214 nan 8.290 nan 0.000 0.506 174 A N -0.903 121.804 122.820 -0.188 0.000 2.343 174 A HA 0.697 5.017 4.320 0.000 0.000 0.223 174 A C 1.213 178.710 177.584 -0.145 0.000 1.214 174 A CA 0.546 52.425 52.037 -0.263 0.000 0.900 174 A CB 0.239 18.826 19.000 -0.689 0.000 0.942 174 A HN 0.525 nan 8.150 nan 0.000 0.507 175 M N 1.042 120.604 119.600 -0.063 0.000 2.409 175 M HA 0.358 4.838 4.480 0.000 0.000 0.329 175 M C 0.437 176.736 176.300 -0.000 0.000 1.180 175 M CA -0.371 54.922 55.300 -0.011 0.000 1.053 175 M CB 1.786 34.403 32.600 0.028 0.000 1.586 175 M HN 0.346 nan 8.290 nan 0.000 0.461 176 S N 1.538 117.241 115.700 0.004 0.000 2.745 176 S HA 0.483 4.953 4.470 0.000 0.000 0.292 176 S C 0.804 175.417 174.600 0.022 0.000 1.133 176 S CA -0.867 57.341 58.200 0.012 0.000 0.998 176 S CB 1.195 64.400 63.200 0.007 0.000 1.087 176 S HN 0.809 nan 8.310 nan 0.000 0.551 177 M N 1.301 120.919 119.600 0.029 0.000 2.108 177 M HA -0.128 4.352 4.480 0.000 0.000 0.261 177 M C 1.625 177.942 176.300 0.029 0.000 1.066 177 M CA 1.458 56.780 55.300 0.036 0.000 1.107 177 M CB -0.799 31.827 32.600 0.044 0.000 1.356 177 M HN 0.624 nan 8.290 nan 0.000 0.406 178 N N 0.559 119.272 118.700 0.022 0.000 2.223 178 N HA -0.142 4.598 4.740 0.000 0.000 0.185 178 N C 1.140 176.656 175.510 0.009 0.000 1.016 178 N CA 1.236 54.296 53.050 0.015 0.000 0.863 178 N CB -0.515 37.979 38.487 0.011 0.000 0.983 178 N HN 0.380 nan 8.380 nan 0.000 0.429 179 D N 0.767 121.173 120.400 0.010 0.000 2.144 179 D HA -0.069 4.572 4.640 0.000 0.000 0.199 179 D C 1.921 178.225 176.300 0.006 0.000 0.984 179 D CA 0.436 54.439 54.000 0.005 0.000 0.834 179 D CB -0.010 40.798 40.800 0.014 0.000 0.955 179 D HN 0.195 nan 8.370 nan 0.000 0.465 180 I N 0.985 121.566 120.570 0.020 0.000 2.252 180 I HA -0.148 4.022 4.170 0.000 0.000 0.245 180 I C 2.366 178.495 176.117 0.021 0.000 1.102 180 I CA 0.859 62.176 61.300 0.028 0.000 1.385 180 I CB -0.814 37.209 38.000 0.038 0.000 1.064 180 I HN -0.012 nan 8.210 nan 0.000 0.414 181 R N 0.761 121.272 120.500 0.018 0.000 2.083 181 R HA -0.184 4.156 4.340 0.000 0.000 0.237 181 R C 1.938 178.236 176.300 -0.005 0.000 1.137 181 R CA 1.673 57.781 56.100 0.014 0.000 0.951 181 R CB -0.336 29.975 30.300 0.017 0.000 0.851 181 R HN 0.368 nan 8.270 nan 0.000 0.434 182 D N 0.225 120.614 120.400 -0.018 0.000 2.116 182 D HA -0.173 4.467 4.640 0.000 0.000 0.193 182 D C 2.002 178.250 176.300 -0.087 0.000 0.998 182 D CA 1.404 55.377 54.000 -0.045 0.000 0.836 182 D CB -0.179 40.592 40.800 -0.048 0.000 0.951 182 D HN 0.207 nan 8.370 nan 0.000 0.449 183 R N -0.464 119.978 120.500 -0.096 0.000 2.090 183 R HA 0.039 4.379 4.340 0.000 0.000 0.228 183 R C 2.361 178.580 176.300 -0.134 0.000 1.110 183 R CA 0.638 56.611 56.100 -0.213 0.000 0.973 183 R CB -0.062 30.144 30.300 -0.156 0.000 0.869 183 R HN 0.143 nan 8.270 nan 0.000 0.440 184 M N 0.337 119.961 119.600 0.040 0.000 2.117 184 M HA -0.150 4.330 4.480 0.000 0.000 0.262 184 M C 2.051 178.394 176.300 0.072 0.000 1.065 184 M CA 1.737 57.115 55.300 0.131 0.000 1.114 184 M CB -0.686 31.954 32.600 0.067 0.000 1.361 184 M HN 0.088 nan 8.290 nan 0.000 0.408 185 R N -0.284 120.220 120.500 0.006 0.000 2.092 185 R HA -0.040 4.300 4.340 0.000 0.000 0.231 185 R C 2.307 178.591 176.300 -0.026 0.000 1.119 185 R CA 1.377 57.475 56.100 -0.004 0.000 0.970 185 R CB -0.483 29.809 30.300 -0.013 0.000 0.864 185 R HN 0.391 nan 8.270 nan 0.000 0.440 186 A N 0.693 123.454 122.820 -0.098 0.000 1.898 186 A HA -0.128 4.192 4.320 0.000 0.000 0.216 186 A C 1.791 179.311 177.584 -0.106 0.000 1.181 186 A CA 1.080 53.028 52.037 -0.149 0.000 0.620 186 A CB -0.491 18.352 19.000 -0.263 0.000 0.819 186 A HN 0.147 nan 8.150 nan 0.000 0.442 187 F N 0.653 120.576 119.950 -0.045 0.000 2.075 187 F HA -0.124 4.403 4.527 0.000 0.000 0.297 187 F C 2.298 178.069 175.800 -0.048 0.000 1.113 187 F CA 1.622 59.591 58.000 -0.052 0.000 1.218 187 F CB -0.295 38.666 39.000 -0.064 0.000 0.984 187 F HN 0.054 nan 8.300 nan 0.000 0.472 188 K N 0.226 120.722 120.400 0.159 0.000 2.209 188 K HA -0.037 4.283 4.320 0.000 0.000 0.204 188 K C 2.152 178.777 176.600 0.042 0.000 1.048 188 K CA 1.053 57.383 56.287 0.071 0.000 0.940 188 K CB -0.983 31.542 32.500 0.042 0.000 0.729 188 K HN 0.267 nan 8.250 nan 0.000 0.451 189 A N 0.926 123.764 122.820 0.031 0.000 2.014 189 A HA -0.076 4.244 4.320 0.000 0.000 0.218 189 A C 2.157 179.748 177.584 0.012 0.000 1.163 189 A CA 1.665 53.708 52.037 0.011 0.000 0.652 189 A CB -0.189 18.806 19.000 -0.007 0.000 0.808 189 A HN 0.166 nan 8.150 nan 0.000 0.449 190 V N -3.792 116.137 119.914 0.026 0.000 3.572 190 V HA 0.384 4.504 4.120 0.000 0.000 0.260 190 V C 0.788 176.897 176.094 0.025 0.000 1.324 190 V CA -0.307 62.005 62.300 0.020 0.000 1.068 190 V CB -0.756 31.076 31.823 0.014 0.000 0.837 190 V HN 0.241 nan 8.190 nan 0.000 0.450 191 L N 1.567 122.815 121.223 0.042 0.000 2.453 191 L HA 0.350 4.690 4.340 0.000 0.000 0.261 191 L C 0.571 177.442 176.870 0.003 0.000 1.179 191 L CA -0.247 54.605 54.840 0.020 0.000 0.813 191 L CB 0.395 42.462 42.059 0.014 0.000 1.110 191 L HN 0.132 nan 8.230 nan 0.000 0.466 192 K N 1.933 122.328 120.400 -0.008 0.000 2.355 192 K HA 0.069 4.389 4.320 0.000 0.000 0.270 192 K C -1.586 175.006 176.600 -0.012 0.000 1.003 192 K CA -1.299 54.982 56.287 -0.009 0.000 0.957 192 K CB 0.454 32.947 32.500 -0.011 0.000 0.939 192 K HN 0.289 nan 8.250 nan 0.000 0.482 193 P HA -0.245 nan 4.420 nan 0.000 0.217 193 P C 0.869 178.158 177.300 -0.017 0.000 1.148 193 P CA 1.327 64.421 63.100 -0.010 0.000 0.828 193 P CB 0.149 31.846 31.700 -0.005 0.000 0.783 194 E N -1.045 119.145 120.200 -0.016 0.000 2.285 194 E HA -0.039 4.311 4.350 0.000 0.000 0.194 194 E C 0.098 176.679 176.600 -0.032 0.000 0.997 194 E CA 0.715 57.104 56.400 -0.019 0.000 0.845 194 E CB -1.378 28.316 29.700 -0.011 0.000 0.782 194 E HN 0.099 nan 8.360 nan 0.000 0.491 195 T N 3.787 118.318 114.554 -0.038 0.000 2.817 195 T HA 0.040 4.390 4.350 0.000 0.000 0.295 195 T C 0.216 174.861 174.700 -0.090 0.000 0.958 195 T CA -0.055 62.011 62.100 -0.058 0.000 1.157 195 T CB 0.743 69.577 68.868 -0.056 0.000 0.898 195 T HN 0.093 nan 8.240 nan 0.000 0.536 196 Q N 2.132 121.866 119.800 -0.110 0.000 2.354 196 Q HA 0.395 4.735 4.340 0.000 0.000 0.244 196 Q C -0.262 175.597 176.000 -0.236 0.000 0.969 196 Q CA -0.240 55.469 55.803 -0.157 0.000 0.885 196 Q CB 1.219 29.858 28.738 -0.165 0.000 1.241 196 Q HN 0.402 nan 8.270 nan 0.000 0.461 197 V N 0.403 120.141 119.914 -0.294 0.000 2.588 197 V HA 0.752 4.872 4.120 0.000 0.000 0.304 197 V C 0.176 175.947 176.094 -0.538 0.000 1.042 197 V CA -0.752 61.296 62.300 -0.421 0.000 0.877 197 V CB 2.018 33.630 31.823 -0.353 0.000 0.996 197 V HN 0.855 nan 8.190 nan 0.000 0.425 198 G N 3.004 111.306 108.800 -0.831 0.000 2.498 198 G HA2 0.723 4.683 3.960 0.000 0.000 0.312 198 G HA3 0.723 4.683 3.960 0.000 0.000 0.312 198 G C -1.323 173.076 174.900 -0.835 0.000 1.230 198 G CA -0.753 43.564 45.100 -1.304 0.000 0.968 198 G HN 0.550 nan 8.290 nan 0.000 0.481 199 M N 0.872 120.185 119.600 -0.478 0.000 2.393 199 M HA 0.571 5.051 4.480 0.000 0.000 0.316 199 M C -1.318 175.076 176.300 0.157 0.000 1.087 199 M CA -0.955 54.281 55.300 -0.106 0.000 0.937 199 M CB 1.798 34.336 32.600 -0.103 0.000 1.668 199 M HN 0.649 nan 8.290 nan 0.000 0.438 200 H N 3.373 122.497 119.070 0.091 0.000 2.866 200 H HA 0.800 5.356 4.556 0.000 0.000 0.287 200 H C -1.549 173.788 175.328 0.015 0.000 1.106 200 H CA -0.405 55.700 56.048 0.095 0.000 1.396 200 H CB 0.669 30.510 29.762 0.131 0.000 1.469 200 H HN 0.873 nan 8.280 nan 0.000 0.500 201 A N 4.409 127.127 122.820 -0.170 0.000 2.282 201 A HA 0.422 4.742 4.320 0.000 0.000 0.319 201 A C -0.727 176.704 177.584 -0.255 0.000 1.121 201 A CA -0.576 51.401 52.037 -0.100 0.000 0.836 201 A CB 0.704 19.669 19.000 -0.058 0.000 1.146 201 A HN 0.834 nan 8.150 nan 0.000 0.494 202 H N -0.552 118.495 119.070 -0.038 0.000 2.573 202 H HA 0.285 4.841 4.556 0.000 0.000 0.351 202 H C -0.579 174.787 175.328 0.064 0.000 1.163 202 H CA -0.209 55.828 56.048 -0.018 0.000 1.205 202 H CB 1.784 31.529 29.762 -0.029 0.000 1.605 202 H HN 0.900 nan 8.280 nan 0.000 0.525 203 H N 1.555 120.658 119.070 0.054 0.000 2.519 203 H HA 0.087 4.643 4.556 0.000 0.000 0.289 203 H C 0.779 176.127 175.328 0.034 0.000 1.040 203 H CA -0.138 55.924 56.048 0.023 0.000 1.165 203 H CB 0.010 29.772 29.762 0.001 0.000 1.462 203 H HN 0.491 nan 8.280 nan 0.000 0.555 204 N N 0.094 118.828 118.700 0.057 0.000 2.272 204 N HA -0.104 4.636 4.740 0.000 0.000 0.185 204 N C 0.976 176.451 175.510 -0.059 0.000 1.014 204 N CA 0.855 53.900 53.050 -0.008 0.000 0.870 204 N CB 0.209 38.694 38.487 -0.003 0.000 0.975 204 N HN 0.465 nan 8.380 nan 0.000 0.433 205 L N 0.481 121.661 121.223 -0.071 0.000 2.769 205 L HA 0.144 4.484 4.340 0.000 0.000 0.240 205 L C 0.456 177.241 176.870 -0.142 0.000 1.163 205 L CA -0.075 54.721 54.840 -0.072 0.000 0.962 205 L CB -0.078 41.963 42.059 -0.029 0.000 1.258 205 L HN 0.085 nan 8.230 nan 0.000 0.513 206 S N -0.522 114.980 115.700 -0.331 0.000 3.593 206 S HA -0.204 4.266 4.470 0.000 0.000 0.301 206 S C 0.286 174.770 174.600 -0.193 0.000 1.209 206 S CA 0.888 58.742 58.200 -0.576 0.000 0.878 206 S CB -2.234 60.791 63.200 -0.292 0.000 1.000 206 S HN 0.458 nan 8.310 nan 0.000 0.578 207 L N 0.091 121.310 121.223 -0.006 0.000 3.014 207 L HA 0.454 4.794 4.340 0.000 0.000 0.263 207 L C 2.285 179.276 176.870 0.202 0.000 1.207 207 L CA 0.088 54.996 54.840 0.114 0.000 1.017 207 L CB -0.290 41.801 42.059 0.053 0.000 1.360 207 L HN 0.439 nan 8.230 nan 0.000 0.560 208 G N 0.493 109.563 108.800 0.450 0.000 2.418 208 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 208 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 208 G C 1.392 176.330 174.900 0.063 0.000 1.158 208 G CA 0.951 46.159 45.100 0.180 0.000 0.771 208 G HN 0.161 nan 8.290 nan 0.000 0.545 209 V N 1.299 121.265 119.914 0.087 0.000 2.407 209 V HA 0.009 4.129 4.120 0.000 0.000 0.245 209 V C 3.286 179.482 176.094 0.168 0.000 1.041 209 V CA 1.725 64.107 62.300 0.137 0.000 1.040 209 V CB -0.665 31.224 31.823 0.110 0.000 0.671 209 V HN 0.462 nan 8.190 nan 0.000 0.455 210 A N 0.722 123.624 122.820 0.136 0.000 1.883 210 A HA -0.256 4.064 4.320 0.000 0.000 0.217 210 A C 2.034 179.688 177.584 0.117 0.000 1.186 210 A CA 2.253 54.357 52.037 0.112 0.000 0.624 210 A CB -0.725 18.327 19.000 0.087 0.000 0.822 210 A HN 0.577 nan 8.150 nan 0.000 0.444 211 N N 0.181 118.941 118.700 0.100 0.000 2.244 211 N HA -0.071 4.669 4.740 0.000 0.000 0.183 211 N C 1.886 177.446 175.510 0.083 0.000 1.016 211 N CA 1.469 54.567 53.050 0.079 0.000 0.866 211 N CB -0.400 38.122 38.487 0.058 0.000 0.980 211 N HN 0.455 nan 8.380 nan 0.000 0.430 212 S N 0.725 116.482 115.700 0.095 0.000 2.371 212 S HA 0.058 4.528 4.470 0.000 0.000 0.224 212 S C 1.876 176.658 174.600 0.304 0.000 1.029 212 S CA 0.334 58.585 58.200 0.085 0.000 0.978 212 S CB 0.067 63.238 63.200 -0.049 0.000 0.833 212 S HN 0.202 nan 8.310 nan 0.000 0.466 213 I N 1.450 122.256 120.570 0.393 0.000 2.226 213 I HA -0.090 4.080 4.170 0.000 0.000 0.245 213 I C 2.258 178.586 176.117 0.351 0.000 1.100 213 I CA 1.069 62.652 61.300 0.471 0.000 1.374 213 I CB -1.343 36.802 38.000 0.241 0.000 1.057 213 I HN 0.150 nan 8.210 nan 0.000 0.413 214 V N 1.274 121.311 119.914 0.204 0.000 2.358 214 V HA -0.224 3.896 4.120 0.000 0.000 0.246 214 V C 2.822 178.961 176.094 0.074 0.000 1.047 214 V CA 1.653 64.032 62.300 0.132 0.000 1.035 214 V CB -1.055 30.825 31.823 0.095 0.000 0.658 214 V HN 0.438 nan 8.190 nan 0.000 0.452 215 A N -0.134 122.719 122.820 0.056 0.000 1.908 215 A HA -0.186 4.134 4.320 0.000 0.000 0.218 215 A C 2.391 179.922 177.584 -0.088 0.000 1.181 215 A CA 2.242 54.273 52.037 -0.010 0.000 0.627 215 A CB -0.734 18.250 19.000 -0.026 0.000 0.818 215 A HN 0.344 nan 8.150 nan 0.000 0.445 216 V N -0.040 119.811 119.914 -0.105 0.000 2.343 216 V HA -0.259 3.861 4.120 0.000 0.000 0.247 216 V C 2.343 178.070 176.094 -0.613 0.000 1.051 216 V CA 2.254 64.306 62.300 -0.414 0.000 1.036 216 V CB -0.857 30.667 31.823 -0.498 0.000 0.654 216 V HN 0.646 nan 8.190 nan 0.000 0.451 217 E N -0.224 119.820 120.200 -0.260 0.000 2.204 217 E HA -0.177 4.173 4.350 0.000 0.000 0.195 217 E C 1.789 178.361 176.600 -0.047 0.000 0.990 217 E CA 0.878 57.230 56.400 -0.080 0.000 0.821 217 E CB -0.026 29.767 29.700 0.155 0.000 0.750 217 E HN 0.554 nan 8.360 nan 0.000 0.477 218 E N -0.594 119.568 120.200 -0.063 0.000 2.445 218 E HA 0.047 4.397 4.350 0.000 0.000 0.189 218 E C 0.884 177.447 176.600 -0.062 0.000 1.069 218 E CA 0.489 56.870 56.400 -0.030 0.000 0.871 218 E CB 0.907 30.604 29.700 -0.005 0.000 0.991 218 E HN 0.379 nan 8.360 nan 0.000 0.481 219 G N 1.193 109.908 108.800 -0.141 0.000 2.159 219 G HA2 -0.282 3.678 3.960 0.000 0.000 0.227 219 G HA3 -0.282 3.678 3.960 0.000 0.000 0.227 219 G C 0.527 175.325 174.900 -0.171 0.000 0.986 219 G CA 0.037 45.055 45.100 -0.136 0.000 0.651 219 G HN 0.392 nan 8.290 nan 0.000 0.523 220 C N 1.037 120.216 119.300 -0.202 0.000 2.679 220 C HA 0.443 4.904 4.460 0.000 0.000 0.417 220 C C 1.761 176.614 174.990 -0.228 0.000 1.302 220 C CA 0.592 59.482 59.018 -0.212 0.000 1.973 220 C CB 0.018 27.637 27.740 -0.202 0.000 2.715 220 C HN 0.516 nan 8.230 nan 0.000 0.628 221 D N 2.067 122.338 120.400 -0.215 0.000 2.262 221 D HA 0.072 4.712 4.640 0.000 0.000 0.212 221 D C 0.530 176.759 176.300 -0.118 0.000 0.964 221 D CA 0.862 54.768 54.000 -0.157 0.000 0.875 221 D CB 0.233 40.942 40.800 -0.152 0.000 0.996 221 D HN 0.612 nan 8.370 nan 0.000 0.497 222 R N 0.484 120.849 120.500 -0.225 0.000 2.740 222 R HA 0.628 4.968 4.340 0.000 0.000 0.282 222 R C -0.993 175.212 176.300 -0.159 0.000 0.969 222 R CA -0.664 55.351 56.100 -0.141 0.000 0.918 222 R CB 3.079 33.200 30.300 -0.300 0.000 1.175 222 R HN -0.219 nan 8.270 nan 0.000 0.464 223 V N 2.128 122.029 119.914 -0.022 0.000 2.531 223 V HA 0.200 4.320 4.120 0.000 0.000 0.301 223 V C -0.815 175.278 176.094 -0.001 0.000 1.034 223 V CA -0.893 61.326 62.300 -0.135 0.000 0.865 223 V CB 2.044 33.598 31.823 -0.448 0.000 0.995 223 V HN 0.647 nan 8.190 nan 0.000 0.424 224 D N 3.338 123.790 120.400 0.088 0.000 2.256 224 D HA 0.809 5.449 4.640 0.000 0.000 0.250 224 D C 0.052 176.276 176.300 -0.126 0.000 1.093 224 D CA 0.430 54.488 54.000 0.096 0.000 0.882 224 D CB 1.949 42.908 40.800 0.265 0.000 1.185 224 D HN 0.898 nan 8.370 nan 0.000 0.437 225 A N 1.055 123.812 122.820 -0.105 0.000 2.581 225 A HA 0.765 5.085 4.320 0.000 0.000 0.290 225 A C -1.066 176.465 177.584 -0.088 0.000 1.119 225 A CA -0.641 51.302 52.037 -0.156 0.000 0.670 225 A CB 1.268 20.171 19.000 -0.162 0.000 1.280 225 A HN 0.519 nan 8.150 nan 0.000 0.425 226 S N -0.622 115.024 115.700 -0.090 0.000 2.618 226 S HA 0.726 5.196 4.470 0.000 0.000 0.277 226 S C -0.878 173.698 174.600 -0.041 0.000 1.138 226 S CA -0.767 57.405 58.200 -0.048 0.000 0.844 226 S CB 0.806 63.986 63.200 -0.035 0.000 1.127 226 S HN 0.865 nan 8.310 nan 0.000 0.474 227 L N 1.963 123.172 121.223 -0.023 0.000 2.462 227 L HA 0.428 4.768 4.340 0.000 0.000 0.272 227 L C 1.309 178.168 176.870 -0.019 0.000 1.166 227 L CA 0.526 55.352 54.840 -0.022 0.000 0.880 227 L CB 0.333 42.381 42.059 -0.019 0.000 1.142 227 L HN 1.305 nan 8.230 nan 0.000 0.473 228 A N 3.047 125.850 122.820 -0.027 0.000 2.861 228 A HA -0.197 4.123 4.320 0.000 0.000 0.261 228 A C 1.441 179.008 177.584 -0.029 0.000 1.351 228 A CA 1.032 53.055 52.037 -0.022 0.000 0.904 228 A CB -2.177 16.819 19.000 -0.007 0.000 1.076 228 A HN 1.690 nan 8.150 nan 0.000 0.729 229 G N -2.754 106.013 108.800 -0.054 0.000 2.166 229 G HA2 -0.164 3.796 3.960 0.000 0.000 0.260 229 G HA3 -0.164 3.796 3.960 0.000 0.000 0.260 229 G C 0.230 175.115 174.900 -0.026 0.000 0.986 229 G CA 1.181 46.236 45.100 -0.075 0.000 0.683 229 G HN 2.137 nan 8.290 nan 0.000 0.527 230 M N 0.830 120.430 119.600 0.000 0.000 2.394 230 M HA 0.435 4.915 4.480 0.000 0.000 0.394 230 M C 0.949 177.277 176.300 0.045 0.000 1.611 230 M CA 1.504 56.822 55.300 0.030 0.000 0.941 230 M CB -0.340 32.293 32.600 0.055 0.000 2.094 230 M HN 1.454 nan 8.290 nan 0.000 0.485 231 G N 2.967 111.811 108.800 0.073 0.000 2.315 231 G HA2 0.573 4.533 3.960 0.000 0.000 0.294 231 G HA3 0.573 4.533 3.960 0.000 0.000 0.294 231 G C -1.718 173.293 174.900 0.186 0.000 1.300 231 G CA -0.531 44.658 45.100 0.148 0.000 0.843 231 G HN 0.983 nan 8.290 nan 0.000 0.527 232 A N -0.830 122.163 122.820 0.288 0.000 2.406 232 A HA 0.794 5.114 4.320 0.000 0.000 0.243 232 A C 1.651 179.272 177.584 0.060 0.000 1.082 232 A CA 1.747 53.837 52.037 0.089 0.000 0.786 232 A CB -0.140 18.753 19.000 -0.179 0.000 1.029 232 A HN 2.879 nan 8.150 nan 0.000 0.495 233 G N 0.228 109.015 108.800 -0.021 0.000 2.556 233 G HA2 0.089 4.049 3.960 0.000 0.000 0.283 233 G HA3 0.089 4.049 3.960 0.000 0.000 0.283 233 G C 1.136 176.068 174.900 0.054 0.000 1.177 233 G CA 1.142 46.238 45.100 -0.006 0.000 0.978 233 G HN 2.190 nan 8.290 nan 0.000 0.554 234 A N 0.705 123.573 122.820 0.081 0.000 2.259 234 A HA 0.618 4.939 4.320 0.000 0.000 0.208 234 A C 2.035 179.713 177.584 0.157 0.000 1.201 234 A CA 1.807 53.903 52.037 0.099 0.000 0.824 234 A CB -1.006 18.037 19.000 0.071 0.000 0.838 234 A HN 2.885 nan 8.150 nan 0.000 0.485 235 G N -0.828 108.078 108.800 0.177 0.000 2.566 235 G HA2 -0.117 3.843 3.960 0.000 0.000 0.599 235 G HA3 -0.117 3.843 3.960 0.000 0.000 0.599 235 G C -0.578 174.345 174.900 0.040 0.000 1.292 235 G CA -0.338 44.840 45.100 0.130 0.000 0.922 235 G HN 0.523 nan 8.290 nan 0.000 0.514 236 N N -0.119 118.472 118.700 -0.182 0.000 2.418 236 N HA 0.633 5.373 4.740 0.000 0.000 0.283 236 N C 0.806 176.127 175.510 -0.316 0.000 1.267 236 N CA 0.240 53.017 53.050 -0.455 0.000 0.975 236 N CB 0.545 38.783 38.487 -0.415 0.000 1.167 236 N HN 1.293 nan 8.380 nan 0.000 0.581 237 A N 1.089 123.706 122.820 -0.338 0.000 2.520 237 A HA 0.183 4.503 4.320 0.000 0.000 0.245 237 A C -2.136 175.296 177.584 -0.254 0.000 1.072 237 A CA -0.768 51.090 52.037 -0.299 0.000 0.761 237 A CB -0.421 18.439 19.000 -0.233 0.000 1.004 237 A HN 0.442 nan 8.150 nan 0.000 0.499 238 P HA 0.056 nan 4.420 nan 0.000 0.276 238 P C 0.802 178.065 177.300 -0.061 0.000 1.264 238 P CA -0.308 62.698 63.100 -0.157 0.000 0.769 238 P CB 0.867 32.465 31.700 -0.170 0.000 0.840 239 L N 5.284 126.483 121.223 -0.040 0.000 2.012 239 L HA -0.232 4.108 4.340 0.000 0.000 0.210 239 L C 2.313 179.209 176.870 0.043 0.000 1.073 239 L CA 2.133 56.986 54.840 0.021 0.000 0.748 239 L CB -1.043 41.018 42.059 0.003 0.000 0.891 239 L HN 0.363 nan 8.230 nan 0.000 0.431 240 E N -0.503 119.695 120.200 -0.003 0.000 2.118 240 E HA -0.183 4.167 4.350 0.000 0.000 0.195 240 E C 2.012 178.595 176.600 -0.027 0.000 0.992 240 E CA 2.062 58.450 56.400 -0.020 0.000 0.804 240 E CB -1.250 28.431 29.700 -0.032 0.000 0.741 240 E HN 0.430 nan 8.360 nan 0.000 0.458 241 V N 0.866 120.769 119.914 -0.018 0.000 2.358 241 V HA -0.189 3.931 4.120 0.000 0.000 0.246 241 V C 2.360 178.441 176.094 -0.023 0.000 1.047 241 V CA 1.817 64.100 62.300 -0.028 0.000 1.035 241 V CB -0.917 30.888 31.823 -0.029 0.000 0.658 241 V HN 0.172 nan 8.190 nan 0.000 0.452 242 F N 0.573 120.463 119.950 -0.100 0.000 2.134 242 F HA -0.170 4.357 4.527 0.000 0.000 0.299 242 F C 2.174 177.905 175.800 -0.115 0.000 1.097 242 F CA 1.635 59.584 58.000 -0.084 0.000 1.264 242 F CB -0.102 38.867 39.000 -0.052 0.000 1.001 242 F HN 0.017 nan 8.300 nan 0.000 0.479 243 I N 0.814 121.307 120.570 -0.129 0.000 2.394 243 I HA -0.197 3.974 4.170 0.000 0.000 0.251 243 I C 2.725 178.605 176.117 -0.395 0.000 1.136 243 I CA 1.284 62.358 61.300 -0.376 0.000 1.425 243 I CB -2.181 35.654 38.000 -0.275 0.000 1.079 243 I HN 0.267 nan 8.210 nan 0.000 0.425 244 A N 0.651 123.330 122.820 -0.235 0.000 1.902 244 A HA -0.132 4.188 4.320 0.000 0.000 0.217 244 A C 2.542 179.983 177.584 -0.238 0.000 1.181 244 A CA 1.775 53.702 52.037 -0.182 0.000 0.623 244 A CB -0.892 18.041 19.000 -0.111 0.000 0.818 244 A HN 0.231 nan 8.150 nan 0.000 0.443 245 V N -0.119 119.611 119.914 -0.307 0.000 2.307 245 V HA -0.223 3.897 4.120 0.000 0.000 0.245 245 V C 3.066 178.835 176.094 -0.542 0.000 1.045 245 V CA 1.877 63.952 62.300 -0.376 0.000 1.024 245 V CB -1.322 30.284 31.823 -0.362 0.000 0.651 245 V HN 0.610 nan 8.190 nan 0.000 0.449 246 A N -0.216 122.198 122.820 -0.676 0.000 1.908 246 A HA -0.314 4.006 4.320 0.000 0.000 0.218 246 A C 2.256 179.694 177.584 -0.243 0.000 1.181 246 A CA 2.249 53.931 52.037 -0.592 0.000 0.627 246 A CB -0.572 18.199 19.000 -0.382 0.000 0.818 246 A HN 0.636 nan 8.150 nan 0.000 0.445 247 E N -0.720 119.390 120.200 -0.150 0.000 2.077 247 E HA -0.214 4.136 4.350 0.000 0.000 0.193 247 E C 2.207 178.773 176.600 -0.057 0.000 0.989 247 E CA 1.085 57.508 56.400 0.039 0.000 0.800 247 E CB -0.023 29.709 29.700 0.054 0.000 0.746 247 E HN 0.351 nan 8.360 nan 0.000 0.452 248 R N 0.057 120.469 120.500 -0.147 0.000 2.115 248 R HA -0.068 4.272 4.340 0.000 0.000 0.230 248 R C 2.267 178.461 176.300 -0.176 0.000 1.111 248 R CA 0.784 56.800 56.100 -0.140 0.000 0.976 248 R CB -0.488 29.720 30.300 -0.154 0.000 0.870 248 R HN 0.340 nan 8.270 nan 0.000 0.445 249 L N -0.408 120.624 121.223 -0.319 0.000 2.554 249 L HA 0.133 4.473 4.340 0.000 0.000 0.226 249 L C 1.088 177.868 176.870 -0.150 0.000 1.137 249 L CA 0.587 55.201 54.840 -0.377 0.000 0.863 249 L CB -0.149 41.340 42.059 -0.951 0.000 0.985 249 L HN 0.351 nan 8.230 nan 0.000 0.451 250 G N -1.557 107.217 108.800 -0.042 0.000 2.143 250 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 250 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 250 G C -0.209 174.864 174.900 0.288 0.000 0.991 250 G CA -0.494 44.668 45.100 0.103 0.000 0.689 250 G HN 0.141 nan 8.290 nan 0.000 0.522 251 W N 0.285 121.650 121.300 0.108 0.000 2.202 251 W HA 0.557 5.218 4.660 0.000 0.000 0.332 251 W C 0.576 177.173 176.519 0.130 0.000 1.263 251 W CA -1.554 55.895 57.345 0.173 0.000 1.223 251 W CB 0.297 29.889 29.460 0.219 0.000 1.128 251 W HN 0.135 nan 8.180 nan 0.000 0.573 252 N N 2.790 121.673 118.700 0.304 0.000 2.663 252 N HA -0.060 4.681 4.740 0.000 0.000 0.250 252 N C 1.090 176.680 175.510 0.132 0.000 1.129 252 N CA 0.118 53.233 53.050 0.108 0.000 0.995 252 N CB -0.279 38.255 38.487 0.078 0.000 1.324 252 N HN 0.463 nan 8.380 nan 0.000 0.512 253 H N 1.366 120.547 119.070 0.185 0.000 2.562 253 H HA 0.190 4.746 4.556 0.000 0.000 0.267 253 H C 1.008 176.413 175.328 0.128 0.000 0.959 253 H CA 0.611 56.770 56.048 0.186 0.000 1.204 253 H CB 0.218 30.100 29.762 0.201 0.000 1.430 253 H HN 0.462 nan 8.280 nan 0.000 0.545 254 G N 1.874 110.569 108.800 -0.175 0.000 2.168 254 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 254 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 254 G C 0.485 175.418 174.900 0.056 0.000 0.997 254 G CA 1.032 46.102 45.100 -0.051 0.000 0.708 254 G HN 0.899 nan 8.290 nan 0.000 0.520 255 T N -3.082 111.630 114.554 0.263 0.000 2.927 255 T HA 0.594 4.944 4.350 0.000 0.000 0.286 255 T C -0.613 174.207 174.700 0.199 0.000 1.040 255 T CA -0.063 62.168 62.100 0.219 0.000 1.010 255 T CB 2.487 71.495 68.868 0.233 0.000 1.177 255 T HN 0.069 nan 8.240 nan 0.000 0.546 256 D N 0.574 121.041 120.400 0.112 0.000 2.428 256 D HA 0.282 4.922 4.640 0.000 0.000 0.221 256 D C 1.063 177.427 176.300 0.106 0.000 1.123 256 D CA -0.693 53.373 54.000 0.110 0.000 0.869 256 D CB 0.699 41.542 40.800 0.072 0.000 1.032 256 D HN 0.449 nan 8.370 nan 0.000 0.506 257 L N 5.724 127.022 121.223 0.124 0.000 2.013 257 L HA -0.168 4.172 4.340 0.000 0.000 0.212 257 L C 1.611 178.529 176.870 0.080 0.000 1.073 257 L CA 1.870 56.749 54.840 0.065 0.000 0.753 257 L CB -1.026 41.065 42.059 0.053 0.000 0.890 257 L HN 0.665 nan 8.230 nan 0.000 0.432 258 Y N 0.125 120.429 120.300 0.006 0.000 2.128 258 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 258 Y C 2.455 178.354 175.900 -0.001 0.000 1.154 258 Y CA 2.425 60.525 58.100 -0.001 0.000 1.149 258 Y CB -0.891 37.569 38.460 0.001 0.000 0.976 258 Y HN 0.251 nan 8.280 nan 0.000 0.505 259 T N 1.361 115.856 114.554 -0.099 0.000 2.720 259 T HA -0.199 4.151 4.350 0.000 0.000 0.268 259 T C 2.026 176.627 174.700 -0.165 0.000 1.037 259 T CA 1.880 63.874 62.100 -0.176 0.000 1.144 259 T CB -0.523 68.320 68.868 -0.042 0.000 0.864 259 T HN 0.330 nan 8.240 nan 0.000 0.444 260 L N -0.020 121.149 121.223 -0.090 0.000 2.056 260 L HA -0.035 4.305 4.340 0.000 0.000 0.207 260 L C 2.672 179.486 176.870 -0.094 0.000 1.078 260 L CA 1.188 55.985 54.840 -0.071 0.000 0.749 260 L CB -0.554 41.486 42.059 -0.031 0.000 0.901 260 L HN 0.293 nan 8.230 nan 0.000 0.433 261 M N -0.483 119.049 119.600 -0.112 0.000 2.117 261 M HA -0.208 4.272 4.480 0.000 0.000 0.262 261 M C 1.803 178.017 176.300 -0.143 0.000 1.065 261 M CA 1.580 56.819 55.300 -0.101 0.000 1.114 261 M CB -0.429 32.137 32.600 -0.057 0.000 1.361 261 M HN 0.166 nan 8.290 nan 0.000 0.408 262 D N 0.491 120.731 120.400 -0.267 0.000 2.117 262 D HA -0.075 4.565 4.640 0.000 0.000 0.198 262 D C 2.030 178.240 176.300 -0.151 0.000 0.982 262 D CA 1.637 55.485 54.000 -0.254 0.000 0.828 262 D CB -0.206 40.331 40.800 -0.439 0.000 0.967 262 D HN 0.328 nan 8.370 nan 0.000 0.464 263 A N 1.082 123.819 122.820 -0.139 0.000 1.902 263 A HA -0.049 4.271 4.320 0.000 0.000 0.217 263 A C 2.325 179.874 177.584 -0.058 0.000 1.181 263 A CA 2.202 54.188 52.037 -0.085 0.000 0.623 263 A CB -0.761 18.195 19.000 -0.073 0.000 0.818 263 A HN 0.225 nan 8.150 nan 0.000 0.443 264 A N -0.151 122.634 122.820 -0.058 0.000 1.892 264 A HA -0.226 4.094 4.320 0.000 0.000 0.218 264 A C 1.751 179.318 177.584 -0.028 0.000 1.188 264 A CA 2.209 54.224 52.037 -0.036 0.000 0.631 264 A CB -0.516 18.462 19.000 -0.037 0.000 0.822 264 A HN 0.458 nan 8.150 nan 0.000 0.447 265 D N -1.093 119.286 120.400 -0.036 0.000 2.301 265 D HA 0.024 4.664 4.640 0.000 0.000 0.206 265 D C 0.988 177.276 176.300 -0.020 0.000 0.979 265 D CA 0.742 54.728 54.000 -0.023 0.000 0.874 265 D CB -0.120 40.666 40.800 -0.023 0.000 0.968 265 D HN 0.348 nan 8.370 nan 0.000 0.510 266 D N -0.524 119.857 120.400 -0.031 0.000 2.301 266 D HA 0.133 4.773 4.640 0.000 0.000 0.206 266 D C 1.935 178.226 176.300 -0.015 0.000 0.979 266 D CA 0.356 54.342 54.000 -0.024 0.000 0.874 266 D CB 0.744 41.522 40.800 -0.037 0.000 0.968 266 D HN 0.267 nan 8.370 nan 0.000 0.510 267 I N -0.595 119.965 120.570 -0.016 0.000 3.136 267 I HA -0.043 4.127 4.170 0.000 0.000 0.262 267 I C 2.107 178.234 176.117 0.017 0.000 1.132 267 I CA 0.220 61.517 61.300 -0.004 0.000 1.450 267 I CB 0.111 38.102 38.000 -0.015 0.000 1.315 267 I HN -0.219 nan 8.210 nan 0.000 0.460 268 V N 0.907 120.829 119.914 0.014 0.000 2.331 268 V HA -0.097 4.023 4.120 0.000 0.000 0.242 268 V C 2.552 178.667 176.094 0.035 0.000 1.034 268 V CA 1.486 63.810 62.300 0.040 0.000 1.027 268 V CB -0.661 31.180 31.823 0.031 0.000 0.667 268 V HN 0.286 nan 8.190 nan 0.000 0.457 269 R N 0.406 120.915 120.500 0.016 0.000 2.103 269 R HA -0.186 4.154 4.340 0.000 0.000 0.242 269 R C -0.128 176.179 176.300 0.011 0.000 1.142 269 R CA 2.222 58.328 56.100 0.010 0.000 0.960 269 R CB -1.333 28.969 30.300 0.004 0.000 0.858 269 R HN 0.440 nan 8.270 nan 0.000 0.439 270 P HA -0.129 nan 4.420 nan 0.000 0.221 270 P C 0.715 178.024 177.300 0.015 0.000 1.145 270 P CA 1.150 64.257 63.100 0.013 0.000 0.795 270 P CB 0.018 31.726 31.700 0.014 0.000 0.775 271 L N -1.637 119.600 121.223 0.024 0.000 2.395 271 L HA -0.050 4.290 4.340 0.000 0.000 0.218 271 L C 1.168 178.027 176.870 -0.018 0.000 1.130 271 L CA 0.552 55.404 54.840 0.019 0.000 0.826 271 L CB -0.761 41.336 42.059 0.062 0.000 0.941 271 L HN 0.056 nan 8.230 nan 0.000 0.451 272 Q N 0.946 120.737 119.800 -0.015 0.000 2.332 272 Q HA -0.035 4.306 4.340 0.000 0.000 0.263 272 Q C 0.378 176.361 176.000 -0.027 0.000 0.979 272 Q CA 0.065 55.850 55.803 -0.031 0.000 0.885 272 Q CB 0.971 29.699 28.738 -0.016 0.000 1.218 272 Q HN 0.224 nan 8.270 nan 0.000 0.405 273 D N 1.374 121.751 120.400 -0.038 0.000 2.463 273 D HA -0.047 4.593 4.640 0.000 0.000 0.237 273 D C 0.278 176.563 176.300 -0.024 0.000 1.013 273 D CA 0.262 54.245 54.000 -0.028 0.000 0.910 273 D CB 0.418 41.198 40.800 -0.033 0.000 1.080 273 D HN 0.166 nan 8.370 nan 0.000 0.498 274 R N 2.003 122.486 120.500 -0.030 0.000 2.265 274 R HA 0.335 4.675 4.340 0.000 0.000 0.328 274 R C -2.656 173.636 176.300 -0.014 0.000 0.969 274 R CA -1.915 54.172 56.100 -0.020 0.000 0.832 274 R CB 0.982 31.267 30.300 -0.026 0.000 1.139 274 R HN 0.003 nan 8.270 nan 0.000 0.457 275 P HA -0.030 nan 4.420 nan 0.000 0.264 275 P C -0.296 177.010 177.300 0.010 0.000 1.193 275 P CA -0.067 63.035 63.100 0.003 0.000 0.763 275 P CB 0.649 32.353 31.700 0.006 0.000 0.810 276 V N 5.696 125.619 119.914 0.016 0.000 2.338 276 V HA 0.220 4.340 4.120 0.000 0.000 0.255 276 V C 1.050 177.172 176.094 0.048 0.000 1.082 276 V CA 0.233 62.552 62.300 0.031 0.000 0.951 276 V CB -1.079 30.762 31.823 0.030 0.000 1.102 276 V HN 0.711 nan 8.190 nan 0.000 0.489 277 R N 2.708 123.237 120.500 0.048 0.000 2.752 277 R HA 0.713 5.053 4.340 0.000 0.000 0.271 277 R C -1.900 174.420 176.300 0.033 0.000 1.026 277 R CA -1.010 55.121 56.100 0.051 0.000 0.901 277 R CB 1.774 32.092 30.300 0.031 0.000 1.243 277 R HN 0.090 nan 8.270 nan 0.000 0.463 278 V N 2.590 122.509 119.914 0.009 0.000 2.408 278 V HA 0.232 4.352 4.120 0.000 0.000 0.267 278 V C -0.526 175.558 176.094 -0.016 0.000 1.047 278 V CA 0.195 62.480 62.300 -0.026 0.000 0.937 278 V CB 0.281 32.051 31.823 -0.088 0.000 0.999 278 V HN 0.920 nan 8.190 nan 0.000 0.472 279 D N 3.448 123.842 120.400 -0.010 0.000 2.867 279 D HA 0.282 4.923 4.640 0.000 0.000 0.308 279 D C 1.021 177.315 176.300 -0.011 0.000 1.202 279 D CA -0.908 53.086 54.000 -0.009 0.000 1.035 279 D CB 0.737 41.535 40.800 -0.002 0.000 1.427 279 D HN 0.090 nan 8.370 nan 0.000 0.570 280 R N -0.275 120.218 120.500 -0.012 0.000 2.096 280 R HA -0.209 4.131 4.340 0.000 0.000 0.240 280 R C 1.284 177.581 176.300 -0.006 0.000 1.139 280 R CA 2.051 58.141 56.100 -0.017 0.000 0.952 280 R CB -0.160 30.131 30.300 -0.016 0.000 0.854 280 R HN 0.458 nan 8.270 nan 0.000 0.436 281 E N -0.579 119.625 120.200 0.006 0.000 2.072 281 E HA -0.108 4.242 4.350 0.000 0.000 0.190 281 E C 2.015 178.629 176.600 0.024 0.000 0.982 281 E CA 1.952 58.364 56.400 0.020 0.000 0.803 281 E CB -0.145 29.571 29.700 0.026 0.000 0.755 281 E HN 0.618 nan 8.360 nan 0.000 0.453 282 T N -0.779 113.784 114.554 0.015 0.000 2.942 282 T HA -0.049 4.301 4.350 0.000 0.000 0.265 282 T C 1.826 176.531 174.700 0.010 0.000 1.062 282 T CA 0.560 62.668 62.100 0.014 0.000 1.139 282 T CB -0.214 68.663 68.868 0.015 0.000 0.883 282 T HN 0.065 nan 8.240 nan 0.000 0.468 283 L N 2.228 123.453 121.223 0.005 0.000 2.093 283 L HA 0.302 4.642 4.340 0.000 0.000 0.208 283 L C 2.621 179.518 176.870 0.045 0.000 1.085 283 L CA 1.869 56.715 54.840 0.011 0.000 0.755 283 L CB -1.220 40.834 42.059 -0.009 0.000 0.904 283 L HN 0.359 nan 8.230 nan 0.000 0.435 284 G N -0.307 108.513 108.800 0.034 0.000 2.442 284 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 284 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 284 G C 1.596 176.555 174.900 0.098 0.000 1.141 284 G CA 1.152 46.292 45.100 0.066 0.000 0.763 284 G HN 0.451 nan 8.290 nan 0.000 0.554 285 L N 0.691 121.949 121.223 0.058 0.000 2.012 285 L HA -0.037 4.303 4.340 0.000 0.000 0.210 285 L C 3.162 180.033 176.870 0.001 0.000 1.073 285 L CA 1.302 56.160 54.840 0.029 0.000 0.748 285 L CB -0.670 41.378 42.059 -0.018 0.000 0.891 285 L HN 0.320 nan 8.230 nan 0.000 0.431 286 G N -1.564 107.239 108.800 0.005 0.000 2.403 286 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 286 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 286 G C 1.495 176.393 174.900 -0.004 0.000 1.154 286 G CA 0.529 45.611 45.100 -0.030 0.000 0.784 286 G HN 0.333 nan 8.290 nan 0.000 0.538 287 Y N 1.783 122.055 120.300 -0.046 0.000 2.200 287 Y HA 0.094 4.644 4.550 0.000 0.000 0.290 287 Y C 2.773 178.664 175.900 -0.015 0.000 1.137 287 Y CA 1.562 59.645 58.100 -0.028 0.000 1.163 287 Y CB -0.054 38.400 38.460 -0.011 0.000 0.988 287 Y HN 0.220 nan 8.280 nan 0.000 0.518 288 A N -0.511 122.405 122.820 0.159 0.000 2.178 288 A HA 0.312 4.632 4.320 0.000 0.000 0.211 288 A C 1.628 179.237 177.584 0.043 0.000 1.157 288 A CA 0.697 52.799 52.037 0.108 0.000 0.780 288 A CB -1.136 17.972 19.000 0.180 0.000 0.828 288 A HN 0.896 nan 8.150 nan 0.000 0.476 289 G N -0.634 108.140 108.800 -0.044 0.000 2.289 289 G HA2 -0.121 3.840 3.960 0.000 0.000 0.280 289 G HA3 -0.121 3.840 3.960 0.000 0.000 0.280 289 G C -0.134 174.799 174.900 0.054 0.000 1.089 289 G CA 0.196 45.215 45.100 -0.135 0.000 0.939 289 G HN 0.788 nan 8.290 nan 0.000 0.499 290 V N 0.481 120.401 119.914 0.009 0.000 2.483 290 V HA 0.468 4.588 4.120 0.000 0.000 0.295 290 V C 0.675 176.674 176.094 -0.157 0.000 1.035 290 V CA -1.293 61.008 62.300 0.002 0.000 0.896 290 V CB 1.549 33.425 31.823 0.088 0.000 0.986 290 V HN 0.395 nan 8.190 nan 0.000 0.447 291 Y N 3.034 123.030 120.300 -0.506 0.000 2.865 291 Y HA -0.122 4.428 4.550 0.000 0.000 0.338 291 Y C 1.789 177.337 175.900 -0.587 0.000 1.269 291 Y CA 0.925 58.642 58.100 -0.639 0.000 1.585 291 Y CB 0.824 38.722 38.460 -0.936 0.000 1.224 291 Y HN 0.784 nan 8.280 nan 0.000 0.554 292 S N 2.105 117.357 115.700 -0.746 0.000 2.399 292 S HA -0.205 4.265 4.470 0.000 0.000 0.231 292 S C 2.078 176.479 174.600 -0.332 0.000 1.022 292 S CA 1.313 59.211 58.200 -0.503 0.000 0.983 292 S CB -0.379 62.411 63.200 -0.684 0.000 0.803 292 S HN 0.853 nan 8.310 nan 0.000 0.480 293 S N 0.948 116.404 115.700 -0.406 0.000 2.507 293 S HA 0.012 4.482 4.470 0.000 0.000 0.235 293 S C 1.261 176.048 174.600 0.311 0.000 0.988 293 S CA 0.464 58.528 58.200 -0.227 0.000 0.944 293 S CB -0.622 62.361 63.200 -0.361 0.000 0.762 293 S HN 0.358 nan 8.310 nan 0.000 0.526 294 F N 1.267 121.307 119.950 0.149 0.000 2.604 294 F HA 0.229 4.756 4.527 0.000 0.000 0.298 294 F C 1.825 177.718 175.800 0.154 0.000 1.131 294 F CA -0.843 57.284 58.000 0.210 0.000 1.457 294 F CB -1.201 37.898 39.000 0.166 0.000 1.095 294 F HN 0.281 nan 8.300 nan 0.000 0.574 295 L N 0.936 122.301 121.223 0.237 0.000 1.956 295 L HA -0.229 4.111 4.340 0.000 0.000 0.216 295 L C 2.580 179.506 176.870 0.093 0.000 1.073 295 L CA 1.974 56.892 54.840 0.129 0.000 0.762 295 L CB -0.514 41.573 42.059 0.047 0.000 0.889 295 L HN -0.096 nan 8.230 nan 0.000 0.433 296 R N -0.918 119.593 120.500 0.018 0.000 2.115 296 R HA -0.109 4.231 4.340 0.000 0.000 0.230 296 R C 2.258 178.518 176.300 -0.067 0.000 1.111 296 R CA 1.391 57.448 56.100 -0.071 0.000 0.976 296 R CB -1.111 29.085 30.300 -0.173 0.000 0.870 296 R HN 0.638 nan 8.270 nan 0.000 0.445 297 H N 0.447 119.584 119.070 0.112 0.000 2.389 297 H HA 0.046 4.602 4.556 0.000 0.000 0.299 297 H C 1.991 177.363 175.328 0.073 0.000 1.081 297 H CA 1.429 57.533 56.048 0.093 0.000 1.345 297 H CB -0.041 29.779 29.762 0.097 0.000 1.393 297 H HN 0.216 nan 8.280 nan 0.000 0.520 298 A N 1.288 124.227 122.820 0.198 0.000 1.930 298 A HA -0.142 4.178 4.320 0.000 0.000 0.217 298 A C 2.283 179.931 177.584 0.107 0.000 1.175 298 A CA 1.299 53.420 52.037 0.140 0.000 0.627 298 A CB -0.264 18.826 19.000 0.150 0.000 0.815 298 A HN 0.418 nan 8.150 nan 0.000 0.443 299 E N -0.333 119.916 120.200 0.082 0.000 2.106 299 E HA -0.130 4.220 4.350 0.000 0.000 0.192 299 E C 1.823 178.450 176.600 0.045 0.000 0.984 299 E CA 1.064 57.496 56.400 0.053 0.000 0.806 299 E CB -0.265 29.454 29.700 0.031 0.000 0.750 299 E HN 0.697 nan 8.360 nan 0.000 0.458 300 I N 1.125 121.723 120.570 0.046 0.000 2.226 300 I HA -0.268 3.902 4.170 0.000 0.000 0.245 300 I C 2.529 178.666 176.117 0.034 0.000 1.100 300 I CA 1.013 62.334 61.300 0.034 0.000 1.374 300 I CB -0.236 37.793 38.000 0.049 0.000 1.057 300 I HN 0.077 nan 8.210 nan 0.000 0.413 301 A N 0.568 123.444 122.820 0.094 0.000 1.930 301 A HA -0.116 4.204 4.320 0.000 0.000 0.217 301 A C 2.534 180.219 177.584 0.168 0.000 1.175 301 A CA 1.647 53.784 52.037 0.168 0.000 0.627 301 A CB -0.804 18.346 19.000 0.251 0.000 0.815 301 A HN 0.419 nan 8.150 nan 0.000 0.443 302 A N -0.072 122.820 122.820 0.120 0.000 1.908 302 A HA 0.126 4.446 4.320 0.000 0.000 0.218 302 A C 2.480 180.103 177.584 0.064 0.000 1.181 302 A CA 2.181 54.279 52.037 0.103 0.000 0.627 302 A CB -0.934 18.113 19.000 0.079 0.000 0.818 302 A HN 1.020 nan 8.150 nan 0.000 0.445 303 A N -0.458 122.377 122.820 0.026 0.000 1.897 303 A HA -0.093 4.227 4.320 0.000 0.000 0.215 303 A C 2.139 179.690 177.584 -0.055 0.000 1.181 303 A CA 1.828 53.861 52.037 -0.006 0.000 0.620 303 A CB -0.394 18.599 19.000 -0.011 0.000 0.821 303 A HN 0.547 nan 8.150 nan 0.000 0.443 304 K N -1.612 118.707 120.400 -0.134 0.000 2.057 304 K HA -0.137 4.183 4.320 0.000 0.000 0.206 304 K C 1.182 177.552 176.600 -0.382 0.000 1.050 304 K CA 1.559 57.653 56.287 -0.322 0.000 0.935 304 K CB -0.242 31.925 32.500 -0.556 0.000 0.715 304 K HN 0.520 nan 8.250 nan 0.000 0.439 305 Y N 0.442 120.751 120.300 0.014 0.000 2.466 305 Y HA 0.150 4.700 4.550 0.000 0.000 0.272 305 Y C 0.139 176.054 175.900 0.024 0.000 1.169 305 Y CA -0.066 58.042 58.100 0.013 0.000 1.285 305 Y CB 0.007 38.468 38.460 0.003 0.000 1.078 305 Y HN 0.221 nan 8.280 nan 0.000 0.523 306 N N 0.813 119.582 118.700 0.115 0.000 2.753 306 N HA -0.186 4.554 4.740 0.000 0.000 0.252 306 N C -1.505 174.076 175.510 0.117 0.000 1.071 306 N CA 0.436 53.541 53.050 0.091 0.000 0.690 306 N CB -1.361 37.174 38.487 0.080 0.000 0.906 306 N HN 0.388 nan 8.380 nan 0.000 0.552 307 L N -0.227 121.068 121.223 0.121 0.000 2.303 307 L HA 0.512 4.852 4.340 0.000 0.000 0.256 307 L C 0.447 177.374 176.870 0.096 0.000 1.034 307 L CA -1.089 53.828 54.840 0.129 0.000 0.832 307 L CB 1.499 43.639 42.059 0.135 0.000 1.403 307 L HN -0.025 nan 8.230 nan 0.000 0.419 308 K N 0.020 120.475 120.400 0.092 0.000 2.234 308 K HA 0.227 4.547 4.320 0.000 0.000 0.282 308 K C 0.501 177.142 176.600 0.069 0.000 1.039 308 K CA -0.332 55.995 56.287 0.066 0.000 0.928 308 K CB 1.540 34.071 32.500 0.053 0.000 1.039 308 K HN 0.548 nan 8.250 nan 0.000 0.470 309 T N 2.590 117.180 114.554 0.061 0.000 2.699 309 T HA -0.182 4.168 4.350 0.000 0.000 0.268 309 T C 1.714 176.454 174.700 0.066 0.000 1.036 309 T CA 1.210 63.350 62.100 0.067 0.000 1.147 309 T CB -0.072 68.831 68.868 0.058 0.000 0.862 309 T HN 0.443 nan 8.240 nan 0.000 0.446 310 L N 1.527 122.780 121.223 0.051 0.000 2.042 310 L HA -0.127 4.213 4.340 0.000 0.000 0.210 310 L C 1.896 178.801 176.870 0.058 0.000 1.076 310 L CA 1.867 56.735 54.840 0.046 0.000 0.749 310 L CB -0.675 41.395 42.059 0.018 0.000 0.893 310 L HN 0.113 nan 8.230 nan 0.000 0.432 311 D N -0.465 119.971 120.400 0.060 0.000 2.117 311 D HA -0.181 4.459 4.640 0.000 0.000 0.197 311 D C 2.345 178.688 176.300 0.071 0.000 0.987 311 D CA 1.715 55.755 54.000 0.068 0.000 0.829 311 D CB -0.141 40.711 40.800 0.086 0.000 0.961 311 D HN 0.425 nan 8.370 nan 0.000 0.460 312 I N 0.578 121.191 120.570 0.072 0.000 2.163 312 I HA -0.255 3.915 4.170 0.000 0.000 0.243 312 I C 2.388 178.563 176.117 0.097 0.000 1.085 312 I CA 0.817 62.159 61.300 0.070 0.000 1.347 312 I CB -0.207 37.837 38.000 0.073 0.000 1.044 312 I HN -0.002 nan 8.210 nan 0.000 0.408 313 L N -0.208 121.083 121.223 0.113 0.000 2.056 313 L HA -0.167 4.173 4.340 0.000 0.000 0.207 313 L C 2.594 179.551 176.870 0.145 0.000 1.078 313 L CA 0.881 55.808 54.840 0.146 0.000 0.749 313 L CB -0.645 41.494 42.059 0.133 0.000 0.901 313 L HN 0.078 nan 8.230 nan 0.000 0.433 314 V N 0.022 120.009 119.914 0.122 0.000 2.343 314 V HA -0.269 3.851 4.120 0.000 0.000 0.247 314 V C 2.528 178.708 176.094 0.144 0.000 1.051 314 V CA 1.998 64.377 62.300 0.132 0.000 1.036 314 V CB -0.424 31.459 31.823 0.101 0.000 0.654 314 V HN 0.438 nan 8.190 nan 0.000 0.451 315 E N 0.354 120.628 120.200 0.122 0.000 2.150 315 E HA -0.156 4.195 4.350 0.000 0.000 0.193 315 E C 1.984 178.683 176.600 0.164 0.000 0.985 315 E CA 1.228 57.713 56.400 0.143 0.000 0.814 315 E CB -0.371 29.382 29.700 0.088 0.000 0.752 315 E HN 0.569 nan 8.360 nan 0.000 0.466 316 L N -0.503 120.811 121.223 0.151 0.000 2.046 316 L HA -0.054 4.286 4.340 0.000 0.000 0.208 316 L C 2.451 179.432 176.870 0.185 0.000 1.077 316 L CA 1.309 56.253 54.840 0.173 0.000 0.747 316 L CB -0.684 41.523 42.059 0.247 0.000 0.896 316 L HN 0.321 nan 8.230 nan 0.000 0.432 317 G N -1.612 107.302 108.800 0.189 0.000 2.422 317 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 317 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 317 G C 1.524 176.525 174.900 0.169 0.000 1.146 317 G CA 0.761 45.964 45.100 0.173 0.000 0.769 317 G HN 0.479 nan 8.290 nan 0.000 0.547 318 H N 0.687 119.807 119.070 0.082 0.000 2.387 318 H HA 0.078 4.634 4.556 0.000 0.000 0.299 318 H C 2.462 177.820 175.328 0.050 0.000 1.090 318 H CA 0.842 56.926 56.048 0.061 0.000 1.332 318 H CB 0.114 29.908 29.762 0.053 0.000 1.386 318 H HN 0.245 nan 8.280 nan 0.000 0.516 319 R N 0.369 120.847 120.500 -0.037 0.000 2.307 319 R HA 0.026 4.366 4.340 0.000 0.000 0.199 319 R C 0.259 176.529 176.300 -0.050 0.000 1.000 319 R CA 0.141 56.186 56.100 -0.092 0.000 1.023 319 R CB 0.165 30.459 30.300 -0.010 0.000 0.908 319 R HN 0.315 nan 8.270 nan 0.000 0.473 320 R N 0.467 120.966 120.500 -0.001 0.000 3.267 320 R HA -0.134 4.206 4.340 0.000 0.000 0.254 320 R C -0.384 175.927 176.300 0.019 0.000 0.993 320 R CA 0.411 56.519 56.100 0.014 0.000 0.670 320 R CB -1.207 29.080 30.300 -0.021 0.000 1.125 320 R HN 0.141 nan 8.270 nan 0.000 0.434 321 M N 0.458 120.106 119.600 0.081 0.000 2.240 321 M HA 0.278 4.758 4.480 0.000 0.000 0.333 321 M C 1.189 177.526 176.300 0.061 0.000 1.110 321 M CA -0.030 55.334 55.300 0.107 0.000 1.173 321 M CB 0.624 33.394 32.600 0.283 0.000 1.458 321 M HN 0.132 nan 8.290 nan 0.000 0.458 322 V N -0.866 119.030 119.914 -0.029 0.000 3.204 322 V HA 0.943 5.063 4.120 0.000 0.000 0.316 322 V C 0.427 176.381 176.094 -0.234 0.000 1.160 322 V CA -1.035 61.150 62.300 -0.193 0.000 1.044 322 V CB 0.816 32.310 31.823 -0.548 0.000 1.136 322 V HN 0.940 nan 8.190 nan 0.000 0.455 323 G N -0.309 108.176 108.800 -0.525 0.000 2.391 323 G HA2 0.455 4.415 3.960 0.000 0.000 0.234 323 G HA3 0.455 4.415 3.960 0.000 0.000 0.234 323 G C 1.137 175.757 174.900 -0.467 0.000 1.284 323 G CA 0.435 44.806 45.100 -1.215 0.000 0.873 323 G HN 2.477 nan 8.290 nan 0.000 0.549 324 G N 0.618 109.227 108.800 -0.318 0.000 2.179 324 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 324 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 324 G C 0.790 175.840 174.900 0.250 0.000 0.977 324 G CA 0.585 45.705 45.100 0.033 0.000 0.641 324 G HN 0.779 nan 8.290 nan 0.000 0.533 325 Q N -0.099 119.827 119.800 0.210 0.000 2.412 325 Q HA 0.323 4.663 4.340 0.000 0.000 0.298 325 Q C 1.374 177.243 176.000 -0.218 0.000 0.938 325 Q CA -0.109 55.727 55.803 0.054 0.000 0.968 325 Q CB 0.268 29.050 28.738 0.073 0.000 1.187 325 Q HN 0.510 nan 8.270 nan 0.000 0.421 326 E N 1.343 121.429 120.200 -0.189 0.000 2.209 326 E HA -0.208 4.142 4.350 0.000 0.000 0.196 326 E C 1.431 177.822 176.600 -0.349 0.000 0.993 326 E CA 1.449 57.592 56.400 -0.427 0.000 0.819 326 E CB 0.130 29.646 29.700 -0.307 0.000 0.745 326 E HN 0.513 nan 8.360 nan 0.000 0.477 327 D N -0.299 119.955 120.400 -0.244 0.000 2.219 327 D HA -0.180 4.460 4.640 0.000 0.000 0.205 327 D C 1.407 177.600 176.300 -0.178 0.000 0.970 327 D CA 0.728 54.611 54.000 -0.195 0.000 0.851 327 D CB -0.190 40.515 40.800 -0.158 0.000 0.943 327 D HN 0.197 nan 8.370 nan 0.000 0.488 328 M N 0.312 119.794 119.600 -0.197 0.000 2.460 328 M HA 0.068 4.548 4.480 0.000 0.000 0.263 328 M C 2.261 178.453 176.300 -0.179 0.000 1.071 328 M CA 0.320 55.523 55.300 -0.162 0.000 1.096 328 M CB -0.525 32.000 32.600 -0.125 0.000 1.408 328 M HN 0.104 nan 8.290 nan 0.000 0.463 329 I N -0.711 119.709 120.570 -0.250 0.000 2.226 329 I HA -0.235 3.936 4.170 0.000 0.000 0.245 329 I C 2.335 178.392 176.117 -0.100 0.000 1.100 329 I CA 0.905 62.098 61.300 -0.178 0.000 1.374 329 I CB -0.441 37.444 38.000 -0.193 0.000 1.057 329 I HN 0.003 nan 8.210 nan 0.000 0.413 330 V N 0.718 120.574 119.914 -0.097 0.000 2.453 330 V HA -0.281 3.839 4.120 0.000 0.000 0.247 330 V C 2.147 178.136 176.094 -0.174 0.000 1.048 330 V CA 2.135 64.380 62.300 -0.092 0.000 1.049 330 V CB -0.553 31.256 31.823 -0.024 0.000 0.672 330 V HN 0.439 nan 8.190 nan 0.000 0.457 331 D N 0.024 120.339 120.400 -0.142 0.000 2.104 331 D HA -0.166 4.474 4.640 0.000 0.000 0.194 331 D C 2.040 178.259 176.300 -0.135 0.000 0.994 331 D CA 1.611 55.531 54.000 -0.134 0.000 0.830 331 D CB -0.087 40.650 40.800 -0.106 0.000 0.959 331 D HN 0.206 nan 8.370 nan 0.000 0.452 332 V N 0.565 120.411 119.914 -0.112 0.000 2.343 332 V HA -0.200 3.920 4.120 0.000 0.000 0.247 332 V C 2.515 178.534 176.094 -0.126 0.000 1.051 332 V CA 1.719 63.965 62.300 -0.089 0.000 1.036 332 V CB -0.865 30.932 31.823 -0.044 0.000 0.654 332 V HN 0.342 nan 8.190 nan 0.000 0.451 333 A N -0.129 122.595 122.820 -0.160 0.000 1.883 333 A HA -0.178 4.142 4.320 0.000 0.000 0.217 333 A C 2.196 179.580 177.584 -0.332 0.000 1.186 333 A CA 1.900 53.809 52.037 -0.214 0.000 0.624 333 A CB -0.555 18.299 19.000 -0.244 0.000 0.822 333 A HN 0.509 nan 8.150 nan 0.000 0.444 334 L N -0.622 120.361 121.223 -0.401 0.000 2.093 334 L HA -0.173 4.167 4.340 0.000 0.000 0.208 334 L C 2.018 178.756 176.870 -0.221 0.000 1.085 334 L CA 1.323 55.951 54.840 -0.353 0.000 0.755 334 L CB -0.637 41.231 42.059 -0.318 0.000 0.904 334 L HN 0.280 nan 8.230 nan 0.000 0.435 335 D N 0.140 120.432 120.400 -0.180 0.000 2.117 335 D HA -0.126 4.515 4.640 0.000 0.000 0.198 335 D C 2.418 178.614 176.300 -0.174 0.000 0.982 335 D CA 1.050 54.968 54.000 -0.138 0.000 0.828 335 D CB -0.142 40.601 40.800 -0.096 0.000 0.967 335 D HN 0.228 nan 8.370 nan 0.000 0.464 336 L N 0.254 121.345 121.223 -0.220 0.000 2.042 336 L HA -0.158 4.182 4.340 0.000 0.000 0.210 336 L C 2.556 179.088 176.870 -0.563 0.000 1.076 336 L CA 0.705 55.321 54.840 -0.373 0.000 0.749 336 L CB -0.363 41.503 42.059 -0.322 0.000 0.893 336 L HN 0.066 nan 8.230 nan 0.000 0.432 337 L N -0.492 120.530 121.223 -0.334 0.000 2.012 337 L HA -0.257 4.083 4.340 0.000 0.000 0.210 337 L C 2.881 179.676 176.870 -0.126 0.000 1.073 337 L CA 1.424 56.148 54.840 -0.193 0.000 0.748 337 L CB -0.709 41.287 42.059 -0.104 0.000 0.891 337 L HN 0.281 nan 8.230 nan 0.000 0.431 338 A N -0.218 122.529 122.820 -0.121 0.000 1.902 338 A HA -0.189 4.131 4.320 0.000 0.000 0.217 338 A C 2.507 180.063 177.584 -0.047 0.000 1.181 338 A CA 1.757 53.754 52.037 -0.067 0.000 0.623 338 A CB -0.747 18.212 19.000 -0.067 0.000 0.818 338 A HN 0.436 nan 8.150 nan 0.000 0.443 339 A N -0.658 122.111 122.820 -0.084 0.000 1.940 339 A HA -0.215 4.105 4.320 0.000 0.000 0.219 339 A C 1.900 179.521 177.584 0.061 0.000 1.176 339 A CA 1.743 53.759 52.037 -0.035 0.000 0.631 339 A CB -1.042 17.919 19.000 -0.065 0.000 0.814 339 A HN 0.787 nan 8.150 nan 0.000 0.446 340 H N -0.880 118.186 119.070 -0.007 0.000 2.423 340 H HA 0.043 4.599 4.556 0.000 0.000 0.297 340 H C 0.918 176.245 175.328 -0.002 0.000 1.075 340 H CA 0.613 56.659 56.048 -0.003 0.000 1.342 340 H CB 0.118 29.881 29.762 0.001 0.000 1.395 340 H HN 0.377 nan 8.280 nan 0.000 0.530 341 K N 0.000 120.464 120.400 0.107 0.000 2.780 341 K HA 0.000 4.320 4.320 0.000 0.000 0.191 341 K CA 0.000 56.322 56.287 0.059 0.000 0.838 341 K CB 0.000 32.524 32.500 0.040 0.000 1.064 341 K HN 0.000 nan 8.250 nan 0.000 0.543