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 3fvr_1_L DATA FIRST_RESID 2 DATA SEQUENCE QLFDLSLEEL KKYKPKKTAR PDFSDFWKKS LEELRQVEAE PTLESYDYPV DATA SEQUENCE KGVKVYRLTY QSFGHSKIEG FYAVPDQTGP HPALVRFHGY NASYDGGIHD DATA SEQUENCE IVNWALHGYA TFGMLVRGQG GSEDTSVTPG GHALGWMTKG ILSKDTYYYR DATA SEQUENCE GVYLDAVRAL EVIQSFPEVD EHRIGVIGGS QGGALAIAAA ALSDIPKVVV DATA SEQUENCE ADYPYLSNFE RAVDVALEQP YLEINSYFRR NSDPKVEEKA FETLSYFDLI DATA SEQUENCE NLAGWVKQPT LMAIGLIDKI TPPSTVFAAY NHLETDKDLK VYRYFGHEFI DATA SEQUENCE PAFQTEKLSF LQKHLLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.096 176.000 0.160 0.000 1.003 2 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 2 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 3 L N 2.272 123.582 121.223 0.145 0.000 2.593 3 L HA 0.084 4.426 4.340 0.002 0.000 0.287 3 L C 0.302 177.336 176.870 0.274 0.000 1.243 3 L CA 1.340 56.283 54.840 0.172 0.000 0.890 3 L CB -0.348 41.748 42.059 0.061 0.000 1.134 3 L HN 0.754 nan 8.230 nan 0.000 0.502 4 F N -1.136 118.804 119.950 -0.018 0.000 2.764 4 F HA 0.337 4.865 4.527 0.002 0.000 0.393 4 F C 0.484 176.263 175.800 -0.034 0.000 0.854 4 F CA -0.601 57.387 58.000 -0.019 0.000 1.003 4 F CB -0.317 38.679 39.000 -0.007 0.000 1.085 4 F HN 0.365 nan 8.300 nan 0.000 0.592 5 D N 1.776 121.499 120.400 -1.128 0.000 2.403 5 D HA 0.301 4.942 4.640 0.002 0.000 0.278 5 D C 0.382 176.414 176.300 -0.447 0.000 1.230 5 D CA -0.130 53.325 54.000 -0.907 0.000 1.062 5 D CB 0.688 40.950 40.800 -0.897 0.000 1.119 5 D HN 0.116 nan 8.370 nan 0.000 0.557 6 L N 0.371 121.358 121.223 -0.393 0.000 2.482 6 L HA 0.056 4.397 4.340 0.002 0.000 0.273 6 L C 1.111 177.822 176.870 -0.264 0.000 1.228 6 L CA -0.268 54.388 54.840 -0.307 0.000 0.827 6 L CB 0.269 42.119 42.059 -0.348 0.000 1.099 6 L HN 0.373 nan 8.230 nan 0.000 0.494 7 S N 1.045 116.620 115.700 -0.208 0.000 2.584 7 S HA 0.038 4.509 4.470 0.002 0.000 0.270 7 S C 0.844 175.314 174.600 -0.217 0.000 1.346 7 S CA -0.663 57.434 58.200 -0.173 0.000 1.018 7 S CB 0.892 64.016 63.200 -0.128 0.000 0.899 7 S HN 0.554 nan 8.310 nan 0.000 0.542 8 L N 1.109 122.222 121.223 -0.184 0.000 2.079 8 L HA -0.084 4.257 4.340 0.002 0.000 0.210 8 L C 2.569 179.307 176.870 -0.220 0.000 1.081 8 L CA 2.312 57.023 54.840 -0.215 0.000 0.752 8 L CB -1.100 40.889 42.059 -0.117 0.000 0.896 8 L HN 1.017 nan 8.230 nan 0.000 0.433 9 E N -0.704 119.407 120.200 -0.148 0.000 2.077 9 E HA -0.259 4.092 4.350 0.002 0.000 0.193 9 E C 1.995 178.514 176.600 -0.135 0.000 0.989 9 E CA 1.600 57.932 56.400 -0.113 0.000 0.800 9 E CB -0.048 29.604 29.700 -0.080 0.000 0.746 9 E HN 0.664 nan 8.360 nan 0.000 0.452 10 E N 0.017 120.117 120.200 -0.167 0.000 2.112 10 E HA -0.116 4.235 4.350 0.002 0.000 0.190 10 E C 2.235 178.709 176.600 -0.211 0.000 0.979 10 E CA 0.544 56.848 56.400 -0.160 0.000 0.814 10 E CB 0.058 29.656 29.700 -0.170 0.000 0.762 10 E HN 0.291 nan 8.360 nan 0.000 0.460 11 L N 1.039 122.025 121.223 -0.395 0.000 2.046 11 L HA -0.216 4.125 4.340 0.002 0.000 0.208 11 L C 2.280 178.781 176.870 -0.615 0.000 1.077 11 L CA 1.312 55.732 54.840 -0.699 0.000 0.747 11 L CB -0.295 40.959 42.059 -1.342 0.000 0.896 11 L HN 0.014 nan 8.230 nan 0.000 0.432 12 K N 0.087 120.240 120.400 -0.412 0.000 2.211 12 K HA -0.165 4.156 4.320 0.002 0.000 0.204 12 K C 1.725 178.359 176.600 0.057 0.000 1.047 12 K CA 1.189 57.467 56.287 -0.016 0.000 0.935 12 K CB 0.003 32.516 32.500 0.021 0.000 0.728 12 K HN 0.306 nan 8.250 nan 0.000 0.452 13 K N -0.475 119.923 120.400 -0.002 0.000 2.358 13 K HA 0.017 4.339 4.320 0.002 0.000 0.197 13 K C -0.252 176.381 176.600 0.055 0.000 1.025 13 K CA -0.266 56.031 56.287 0.017 0.000 1.104 13 K CB 0.334 32.830 32.500 -0.006 0.000 0.855 13 K HN 0.010 nan 8.250 nan 0.000 0.531 14 Y N 3.173 123.432 120.300 -0.069 0.000 2.587 14 Y HA 0.016 4.567 4.550 0.002 0.000 0.344 14 Y C -0.267 175.624 175.900 -0.016 0.000 1.061 14 Y CA -0.171 57.899 58.100 -0.050 0.000 1.370 14 Y CB 0.190 38.610 38.460 -0.067 0.000 1.163 14 Y HN -0.214 nan 8.280 nan 0.000 0.527 15 K N 9.307 129.430 120.400 -0.460 0.000 2.865 15 K HA 0.304 4.625 4.320 0.002 0.000 0.215 15 K C -2.942 173.403 176.600 -0.425 0.000 1.120 15 K CA -1.718 54.274 56.287 -0.491 0.000 1.037 15 K CB 0.694 32.956 32.500 -0.397 0.000 1.233 15 K HN 0.421 nan 8.250 nan 0.000 0.577 16 P HA -0.001 nan 4.420 nan 0.000 0.267 16 P C -0.817 176.470 177.300 -0.023 0.000 1.200 16 P CA -0.184 62.768 63.100 -0.247 0.000 0.772 16 P CB 0.592 32.133 31.700 -0.265 0.000 0.855 17 K N 2.500 122.872 120.400 -0.046 0.000 2.448 17 K HA 0.076 4.397 4.320 0.002 0.000 0.278 17 K C 0.620 177.166 176.600 -0.090 0.000 1.009 17 K CA 0.167 56.430 56.287 -0.039 0.000 0.995 17 K CB 0.170 32.636 32.500 -0.057 0.000 0.917 17 K HN 0.419 nan 8.250 nan 0.000 0.481 18 K N 0.816 121.140 120.400 -0.125 0.000 2.469 18 K HA -0.041 4.280 4.320 0.002 0.000 0.274 18 K C 1.043 177.504 176.600 -0.232 0.000 0.983 18 K CA 0.590 56.713 56.287 -0.273 0.000 0.974 18 K CB 0.248 32.559 32.500 -0.315 0.000 0.913 18 K HN 0.709 nan 8.250 nan 0.000 0.493 19 T N -2.008 112.384 114.554 -0.269 0.000 3.085 19 T HA 0.255 4.606 4.350 0.002 0.000 0.264 19 T C 0.464 174.993 174.700 -0.285 0.000 1.019 19 T CA -0.561 61.411 62.100 -0.213 0.000 0.910 19 T CB 0.401 69.183 68.868 -0.143 0.000 1.059 19 T HN 0.516 nan 8.240 nan 0.000 0.542 20 A N 1.964 124.529 122.820 -0.425 0.000 2.546 20 A HA 0.547 4.868 4.320 0.002 0.000 0.243 20 A C 0.520 177.910 177.584 -0.324 0.000 1.063 20 A CA -0.266 51.435 52.037 -0.560 0.000 0.757 20 A CB 0.056 18.486 19.000 -0.949 0.000 0.991 20 A HN 0.439 nan 8.150 nan 0.000 0.503 21 R N 2.421 122.740 120.500 -0.301 0.000 2.637 21 R HA 0.362 4.703 4.340 0.002 0.000 0.269 21 R C -1.675 174.630 176.300 0.008 0.000 1.089 21 R CA -1.624 54.396 56.100 -0.134 0.000 1.177 21 R CB -0.160 30.070 30.300 -0.117 0.000 1.091 21 R HN 0.448 nan 8.270 nan 0.000 0.540 22 P HA -0.160 nan 4.420 nan 0.000 0.217 22 P C -0.124 177.271 177.300 0.158 0.000 1.148 22 P CA 1.426 64.577 63.100 0.086 0.000 0.828 22 P CB 0.151 31.889 31.700 0.064 0.000 0.783 23 D N -2.176 118.345 120.400 0.202 0.000 2.358 23 D HA -0.030 4.611 4.640 0.002 0.000 0.224 23 D C 1.426 177.963 176.300 0.395 0.000 1.123 23 D CA -0.512 53.641 54.000 0.254 0.000 0.833 23 D CB -1.034 39.889 40.800 0.204 0.000 0.946 23 D HN 0.103 nan 8.370 nan 0.000 0.505 24 F N 2.159 122.248 119.950 0.232 0.000 2.025 24 F HA -0.293 4.235 4.527 0.002 0.000 0.297 24 F C 2.488 178.587 175.800 0.499 0.000 1.132 24 F CA 2.150 60.328 58.000 0.297 0.000 1.191 24 F CB -0.531 38.514 39.000 0.075 0.000 0.963 24 F HN 0.079 nan 8.300 nan 0.000 0.481 25 S N -0.592 115.458 115.700 0.583 0.000 2.370 25 S HA -0.289 4.182 4.470 0.002 0.000 0.226 25 S C 1.936 176.716 174.600 0.299 0.000 1.033 25 S CA 1.943 60.474 58.200 0.551 0.000 1.011 25 S CB -0.850 62.650 63.200 0.501 0.000 0.852 25 S HN 0.653 nan 8.310 nan 0.000 0.457 26 D N -0.377 120.163 120.400 0.234 0.000 2.144 26 D HA -0.138 4.503 4.640 0.002 0.000 0.199 26 D C 1.711 178.059 176.300 0.080 0.000 0.984 26 D CA 1.270 55.352 54.000 0.136 0.000 0.834 26 D CB -0.444 40.433 40.800 0.128 0.000 0.955 26 D HN 0.469 nan 8.370 nan 0.000 0.465 27 F N -0.326 119.575 119.950 -0.082 0.000 2.095 27 F HA -0.102 4.426 4.527 0.002 0.000 0.298 27 F C 1.597 177.156 175.800 -0.401 0.000 1.104 27 F CA 1.529 59.339 58.000 -0.316 0.000 1.232 27 F CB -0.738 37.955 39.000 -0.511 0.000 0.987 27 F HN 0.085 nan 8.300 nan 0.000 0.475 28 W N 0.974 122.090 121.300 -0.307 0.000 2.436 28 W HA -0.066 4.595 4.660 0.001 0.000 0.284 28 W C 2.641 179.003 176.519 -0.263 0.000 1.225 28 W CA 1.223 58.348 57.345 -0.366 0.000 1.271 28 W CB -0.400 28.996 29.460 -0.108 0.000 1.114 28 W HN -0.027 nan 8.180 nan 0.000 0.559 29 K N 1.598 122.006 120.400 0.014 0.000 2.026 29 K HA -0.255 4.066 4.320 0.002 0.000 0.208 29 K C 2.061 178.616 176.600 -0.074 0.000 1.048 29 K CA 1.882 58.154 56.287 -0.024 0.000 0.929 29 K CB -0.350 32.146 32.500 -0.007 0.000 0.713 29 K HN 0.013 nan 8.250 nan 0.000 0.439 30 K N 0.166 120.491 120.400 -0.124 0.000 2.057 30 K HA -0.080 4.241 4.320 0.002 0.000 0.207 30 K C 1.990 178.483 176.600 -0.179 0.000 1.049 30 K CA 1.758 57.968 56.287 -0.129 0.000 0.931 30 K CB -0.025 32.403 32.500 -0.120 0.000 0.714 30 K HN 0.093 nan 8.250 nan 0.000 0.440 31 S N 1.203 116.686 115.700 -0.361 0.000 2.368 31 S HA -0.077 4.394 4.470 0.002 0.000 0.225 31 S C 1.799 176.313 174.600 -0.143 0.000 1.030 31 S CA 1.133 59.105 58.200 -0.381 0.000 0.999 31 S CB -0.207 62.540 63.200 -0.755 0.000 0.844 31 S HN 0.270 nan 8.310 nan 0.000 0.459 32 L N 1.064 122.246 121.223 -0.068 0.000 2.201 32 L HA -0.098 4.243 4.340 0.002 0.000 0.212 32 L C 2.649 179.514 176.870 -0.009 0.000 1.105 32 L CA 1.103 55.938 54.840 -0.008 0.000 0.775 32 L CB -0.394 41.665 42.059 0.000 0.000 0.913 32 L HN 0.262 nan 8.230 nan 0.000 0.440 33 E N 0.756 120.943 120.200 -0.023 0.000 2.107 33 E HA -0.201 4.150 4.350 0.002 0.000 0.191 33 E C 1.931 178.540 176.600 0.014 0.000 0.982 33 E CA 1.282 57.676 56.400 -0.009 0.000 0.809 33 E CB 0.044 29.733 29.700 -0.017 0.000 0.756 33 E HN 0.404 nan 8.360 nan 0.000 0.459 34 E N -0.281 119.941 120.200 0.036 0.000 2.150 34 E HA -0.152 4.199 4.350 0.002 0.000 0.193 34 E C 1.942 178.610 176.600 0.114 0.000 0.985 34 E CA 0.832 57.288 56.400 0.093 0.000 0.814 34 E CB -0.128 29.693 29.700 0.202 0.000 0.752 34 E HN 0.223 nan 8.360 nan 0.000 0.466 35 L N 1.275 122.573 121.223 0.126 0.000 2.027 35 L HA -0.119 4.222 4.340 0.002 0.000 0.206 35 L C 2.312 179.206 176.870 0.040 0.000 1.074 35 L CA 1.709 56.621 54.840 0.119 0.000 0.745 35 L CB -0.333 41.785 42.059 0.099 0.000 0.898 35 L HN -0.117 nan 8.230 nan 0.000 0.433 36 R N -0.761 119.752 120.500 0.020 0.000 2.127 36 R HA -0.225 4.116 4.340 0.002 0.000 0.238 36 R C 2.210 178.509 176.300 -0.003 0.000 1.134 36 R CA 1.705 57.805 56.100 0.000 0.000 0.975 36 R CB -0.168 30.128 30.300 -0.006 0.000 0.865 36 R HN 0.504 nan 8.270 nan 0.000 0.447 37 Q N -0.557 119.241 119.800 -0.002 0.000 2.437 37 Q HA 0.006 4.347 4.340 0.002 0.000 0.210 37 Q C -0.473 175.515 176.000 -0.020 0.000 0.972 37 Q CA 0.480 56.280 55.803 -0.005 0.000 0.903 37 Q CB 0.552 29.289 28.738 -0.002 0.000 0.967 37 Q HN 0.074 nan 8.270 nan 0.000 0.486 38 V N 1.791 121.674 119.914 -0.053 0.000 2.370 38 V HA 0.143 4.264 4.120 0.002 0.000 0.279 38 V C -0.001 176.091 176.094 -0.003 0.000 1.029 38 V CA -0.799 61.453 62.300 -0.080 0.000 0.870 38 V CB 1.531 33.234 31.823 -0.201 0.000 0.984 38 V HN 0.071 nan 8.190 nan 0.000 0.451 39 E N 2.775 122.997 120.200 0.036 0.000 2.324 39 E HA 0.230 4.582 4.350 0.002 0.000 0.271 39 E C 1.125 177.754 176.600 0.049 0.000 1.028 39 E CA 0.361 56.783 56.400 0.036 0.000 0.890 39 E CB 1.741 31.467 29.700 0.044 0.000 1.004 39 E HN 0.758 nan 8.360 nan 0.000 0.431 40 A N 4.425 127.263 122.820 0.030 0.000 1.873 40 A HA -0.233 4.089 4.320 0.002 0.000 0.218 40 A C 0.587 178.220 177.584 0.082 0.000 1.193 40 A CA 1.553 53.618 52.037 0.047 0.000 0.629 40 A CB -0.506 18.475 19.000 -0.033 0.000 0.826 40 A HN 0.873 nan 8.150 nan 0.000 0.447 41 E N -0.767 119.465 120.200 0.053 0.000 2.228 41 E HA -0.154 4.198 4.350 0.002 0.000 0.213 41 E C -2.160 174.484 176.600 0.072 0.000 1.282 41 E CA 0.276 56.708 56.400 0.055 0.000 0.707 41 E CB -1.748 27.986 29.700 0.058 0.000 1.150 41 E HN 0.657 nan 8.360 nan 0.000 0.362 42 P HA 0.008 nan 4.420 nan 0.000 0.272 42 P C -0.084 177.252 177.300 0.059 0.000 1.223 42 P CA 0.274 63.432 63.100 0.098 0.000 0.784 42 P CB 1.150 32.908 31.700 0.097 0.000 0.923 43 T N -0.573 114.017 114.554 0.061 0.000 2.912 43 T HA 0.615 4.966 4.350 0.002 0.000 0.299 43 T C -1.001 173.723 174.700 0.040 0.000 1.052 43 T CA -0.759 61.364 62.100 0.038 0.000 0.996 43 T CB 1.077 69.973 68.868 0.047 0.000 1.070 43 T HN 0.110 nan 8.240 nan 0.000 0.465 44 L N 1.709 122.946 121.223 0.024 0.000 2.386 44 L HA 0.698 5.040 4.340 0.002 0.000 0.271 44 L C -0.389 176.577 176.870 0.160 0.000 0.993 44 L CA -0.524 54.353 54.840 0.062 0.000 0.819 44 L CB 1.836 43.824 42.059 -0.118 0.000 1.294 44 L HN 0.984 nan 8.230 nan 0.000 0.414 45 E N 1.786 122.152 120.200 0.277 0.000 2.260 45 E HA 0.324 4.675 4.350 0.002 0.000 0.266 45 E C -1.103 175.715 176.600 0.364 0.000 0.887 45 E CA -0.405 56.160 56.400 0.274 0.000 0.777 45 E CB 1.774 31.594 29.700 0.201 0.000 1.205 45 E HN 0.532 nan 8.360 nan 0.000 0.414 46 S N 3.744 119.617 115.700 0.288 0.000 2.558 46 S HA -0.018 4.453 4.470 0.002 0.000 0.291 46 S C -0.955 173.741 174.600 0.159 0.000 1.306 46 S CA 0.122 58.373 58.200 0.084 0.000 1.056 46 S CB 0.149 63.352 63.200 0.006 0.000 0.836 46 S HN 0.490 nan 8.310 nan 0.000 0.504 47 Y N 3.635 123.912 120.300 -0.038 0.000 2.346 47 Y HA 0.328 4.879 4.550 0.001 0.000 0.332 47 Y C -0.745 175.155 175.900 0.001 0.000 0.985 47 Y CA -1.106 57.027 58.100 0.055 0.000 1.112 47 Y CB 1.012 39.586 38.460 0.189 0.000 1.170 47 Y HN 0.638 nan 8.280 nan 0.000 0.447 48 D N 5.171 125.352 120.400 -0.366 0.000 2.424 48 D HA 0.081 4.722 4.640 0.002 0.000 0.244 48 D C -1.208 174.988 176.300 -0.173 0.000 1.134 48 D CA 0.955 54.812 54.000 -0.239 0.000 0.881 48 D CB 1.004 41.663 40.800 -0.234 0.000 1.191 48 D HN 0.600 nan 8.370 nan 0.000 0.445 49 Y N 1.667 121.877 120.300 -0.150 0.000 2.442 49 Y HA 0.206 4.757 4.550 0.001 0.000 0.330 49 Y C -2.326 173.539 175.900 -0.058 0.000 1.100 49 Y CA -1.837 56.215 58.100 -0.081 0.000 1.034 49 Y CB 2.108 40.553 38.460 -0.025 0.000 1.285 49 Y HN 0.159 nan 8.280 nan 0.000 0.440 50 P HA 0.139 nan 4.420 nan 0.000 0.238 50 P C -1.085 176.177 177.300 -0.063 0.000 1.729 50 P CA 0.530 63.490 63.100 -0.234 0.000 1.055 50 P CB 0.298 31.813 31.700 -0.309 0.000 1.980 51 V N 1.583 121.566 119.914 0.115 0.000 2.932 51 V HA 0.374 4.496 4.120 0.002 0.000 0.307 51 V C -0.867 175.270 176.094 0.071 0.000 1.147 51 V CA -1.029 61.360 62.300 0.148 0.000 0.951 51 V CB 3.083 35.079 31.823 0.288 0.000 1.031 51 V HN 0.224 nan 8.190 nan 0.000 0.426 52 K N 3.886 124.308 120.400 0.037 0.000 2.185 52 K HA 0.631 4.952 4.320 0.002 0.000 0.269 52 K C 0.643 177.248 176.600 0.008 0.000 0.987 52 K CA 0.496 56.791 56.287 0.014 0.000 0.865 52 K CB 1.269 33.770 32.500 0.002 0.000 1.090 52 K HN 1.556 nan 8.250 nan 0.000 0.450 53 G N 1.539 110.340 108.800 0.001 0.000 2.141 53 G HA2 -0.179 3.782 3.960 0.002 0.000 0.231 53 G HA3 -0.179 3.782 3.960 0.002 0.000 0.231 53 G C -0.631 174.260 174.900 -0.016 0.000 0.984 53 G CA 0.009 45.105 45.100 -0.006 0.000 0.660 53 G HN 0.515 nan 8.290 nan 0.000 0.525 54 V N 0.130 120.035 119.914 -0.015 0.000 2.851 54 V HA 0.542 4.664 4.120 0.002 0.000 0.307 54 V C -0.346 175.723 176.094 -0.042 0.000 1.129 54 V CA -1.168 61.111 62.300 -0.035 0.000 0.932 54 V CB 2.110 33.908 31.823 -0.042 0.000 1.024 54 V HN 0.270 nan 8.190 nan 0.000 0.426 55 K N 2.876 123.243 120.400 -0.056 0.000 2.206 55 K HA 0.786 5.107 4.320 0.002 0.000 0.264 55 K C -1.184 175.299 176.600 -0.195 0.000 0.967 55 K CA -0.630 55.576 56.287 -0.135 0.000 0.844 55 K CB 2.384 34.835 32.500 -0.081 0.000 1.099 55 K HN 0.417 nan 8.250 nan 0.000 0.441 56 V N 3.723 123.469 119.914 -0.280 0.000 2.581 56 V HA 0.474 4.595 4.120 0.002 0.000 0.303 56 V C -1.046 174.929 176.094 -0.200 0.000 1.041 56 V CA -0.754 61.474 62.300 -0.119 0.000 0.907 56 V CB 0.829 32.645 31.823 -0.011 0.000 0.994 56 V HN 0.606 nan 8.190 nan 0.000 0.442 57 Y N 1.818 122.285 120.300 0.277 0.000 2.609 57 Y HA 0.741 5.292 4.550 0.001 0.000 0.342 57 Y C -0.145 175.987 175.900 0.387 0.000 1.058 57 Y CA -1.242 57.060 58.100 0.335 0.000 1.055 57 Y CB 1.594 40.238 38.460 0.307 0.000 1.292 57 Y HN 0.505 nan 8.280 nan 0.000 0.476 58 R N 1.913 122.689 120.500 0.459 0.000 2.255 58 R HA 0.623 4.964 4.340 0.002 0.000 0.326 58 R C -1.915 174.524 176.300 0.231 0.000 0.986 58 R CA -0.573 55.660 56.100 0.222 0.000 0.847 58 R CB 0.573 30.931 30.300 0.096 0.000 1.111 58 R HN 0.662 nan 8.270 nan 0.000 0.452 59 L N 3.747 125.112 121.223 0.236 0.000 2.317 59 L HA 0.754 5.095 4.340 0.002 0.000 0.281 59 L C -0.847 176.105 176.870 0.136 0.000 1.024 59 L CA 0.142 55.095 54.840 0.189 0.000 0.810 59 L CB 2.052 44.202 42.059 0.151 0.000 1.240 59 L HN 0.889 nan 8.230 nan 0.000 0.427 60 T N 1.647 116.255 114.554 0.090 0.000 2.896 60 T HA 0.817 5.168 4.350 0.002 0.000 0.297 60 T C -1.019 173.739 174.700 0.096 0.000 1.108 60 T CA -0.411 61.695 62.100 0.010 0.000 1.004 60 T CB 1.543 70.405 68.868 -0.010 0.000 1.159 60 T HN 0.880 nan 8.240 nan 0.000 0.499 61 Y N -1.113 119.189 120.300 0.003 0.000 2.641 61 Y HA 0.667 5.218 4.550 0.002 0.000 0.333 61 Y C -1.218 174.690 175.900 0.014 0.000 1.174 61 Y CA -1.481 56.614 58.100 -0.010 0.000 1.057 61 Y CB 0.920 39.346 38.460 -0.057 0.000 1.322 61 Y HN 0.560 nan 8.280 nan 0.000 0.457 62 Q N 1.914 121.858 119.800 0.241 0.000 2.235 62 Q HA 0.629 4.970 4.340 0.002 0.000 0.250 62 Q C -0.664 175.475 176.000 0.232 0.000 0.909 62 Q CA -0.284 55.613 55.803 0.156 0.000 0.910 62 Q CB 2.019 30.831 28.738 0.124 0.000 1.223 62 Q HN 0.853 nan 8.270 nan 0.000 0.432 63 S N 0.833 116.622 115.700 0.148 0.000 2.903 63 S HA 0.518 4.989 4.470 0.002 0.000 0.314 63 S C -1.026 173.626 174.600 0.086 0.000 1.177 63 S CA -0.699 57.608 58.200 0.178 0.000 0.859 63 S CB 0.362 63.734 63.200 0.286 0.000 1.265 63 S HN 0.473 nan 8.310 nan 0.000 0.584 64 F N 2.318 122.266 119.950 -0.003 0.000 2.568 64 F HA 0.330 4.859 4.527 0.003 0.000 0.394 64 F C 1.531 177.298 175.800 -0.056 0.000 1.032 64 F CA 1.757 59.731 58.000 -0.044 0.000 1.242 64 F CB -0.220 38.780 39.000 0.000 0.000 0.966 64 F HN 0.922 nan 8.300 nan 0.000 0.560 65 G N 5.257 113.509 108.800 -0.914 0.000 2.168 65 G HA2 -0.356 3.605 3.960 0.002 0.000 0.257 65 G HA3 -0.356 3.605 3.960 0.002 0.000 0.257 65 G C 0.284 175.068 174.900 -0.193 0.000 0.997 65 G CA 0.311 45.030 45.100 -0.634 0.000 0.708 65 G HN 1.479 nan 8.290 nan 0.000 0.520 66 H N -1.491 117.493 119.070 -0.143 0.000 2.839 66 H HA -0.163 4.394 4.556 0.003 0.000 0.298 66 H C 0.624 175.925 175.328 -0.044 0.000 1.224 66 H CA 1.211 57.220 56.048 -0.064 0.000 1.144 66 H CB -1.837 27.884 29.762 -0.067 0.000 1.372 66 H HN 0.586 nan 8.280 nan 0.000 0.408 67 S N 0.655 116.372 115.700 0.027 0.000 2.537 67 S HA 0.248 4.720 4.470 0.002 0.000 0.275 67 S C 0.810 175.407 174.600 -0.005 0.000 1.272 67 S CA -0.771 57.440 58.200 0.019 0.000 1.050 67 S CB 2.188 65.401 63.200 0.021 0.000 0.961 67 S HN 0.329 nan 8.310 nan 0.000 0.496 68 K N 3.429 123.814 120.400 -0.026 0.000 2.273 68 K HA 0.272 4.593 4.320 0.002 0.000 0.287 68 K C -0.979 175.528 176.600 -0.155 0.000 1.089 68 K CA -0.403 55.838 56.287 -0.076 0.000 0.909 68 K CB 0.045 32.519 32.500 -0.044 0.000 1.123 68 K HN 0.337 nan 8.250 nan 0.000 0.473 69 I N 3.598 123.965 120.570 -0.339 0.000 2.440 69 I HA 0.213 4.384 4.170 0.002 0.000 0.294 69 I C 0.242 176.114 176.117 -0.408 0.000 0.995 69 I CA -0.044 61.002 61.300 -0.425 0.000 1.306 69 I CB 1.545 39.156 38.000 -0.648 0.000 1.407 69 I HN 0.675 nan 8.210 nan 0.000 0.501 70 E N 2.283 122.375 120.200 -0.180 0.000 2.423 70 E HA 0.872 5.223 4.350 0.002 0.000 0.269 70 E C -0.723 175.881 176.600 0.006 0.000 0.948 70 E CA -1.210 55.148 56.400 -0.071 0.000 0.802 70 E CB 2.523 32.152 29.700 -0.119 0.000 1.339 70 E HN 0.749 nan 8.360 nan 0.000 0.445 71 G N 0.160 108.962 108.800 0.003 0.000 2.340 71 G HA2 0.273 4.234 3.960 0.002 0.000 0.298 71 G HA3 0.273 4.234 3.960 0.002 0.000 0.298 71 G C -1.752 173.124 174.900 -0.040 0.000 1.498 71 G CA -1.023 43.983 45.100 -0.156 0.000 0.847 71 G HN 0.282 nan 8.290 nan 0.000 0.594 72 F N 0.288 120.258 119.950 0.033 0.000 2.384 72 F HA 0.577 5.105 4.527 0.002 0.000 0.338 72 F C -0.014 175.998 175.800 0.353 0.000 1.103 72 F CA -0.304 57.761 58.000 0.109 0.000 1.157 72 F CB 1.516 40.475 39.000 -0.068 0.000 1.167 72 F HN 0.474 nan 8.300 nan 0.000 0.529 73 Y N 2.959 123.561 120.300 0.503 0.000 2.326 73 Y HA 0.677 5.227 4.550 0.002 0.000 0.329 73 Y C -0.986 175.155 175.900 0.403 0.000 0.973 73 Y CA -1.488 56.895 58.100 0.473 0.000 1.162 73 Y CB 0.909 39.648 38.460 0.463 0.000 1.147 73 Y HN 0.609 nan 8.280 nan 0.000 0.456 74 A N 5.607 128.392 122.820 -0.059 0.000 2.318 74 A HA 0.840 5.161 4.320 0.002 0.000 0.324 74 A C -1.643 175.752 177.584 -0.315 0.000 1.170 74 A CA -0.615 51.339 52.037 -0.137 0.000 0.810 74 A CB 1.000 19.963 19.000 -0.062 0.000 1.198 74 A HN 0.532 nan 8.150 nan 0.000 0.484 75 V N 3.496 123.271 119.914 -0.232 0.000 2.656 75 V HA 0.391 4.512 4.120 0.002 0.000 0.307 75 V C -2.574 173.401 176.094 -0.198 0.000 1.051 75 V CA -1.942 60.207 62.300 -0.251 0.000 0.893 75 V CB 2.021 33.732 31.823 -0.188 0.000 0.999 75 V HN 0.770 nan 8.190 nan 0.000 0.426 76 P HA 0.048 nan 4.420 nan 0.000 0.264 76 P C -0.519 176.685 177.300 -0.160 0.000 1.193 76 P CA 0.065 63.017 63.100 -0.248 0.000 0.763 76 P CB 0.307 31.799 31.700 -0.346 0.000 0.810 77 D N 4.000 124.370 120.400 -0.051 0.000 2.600 77 D HA 0.043 4.684 4.640 0.002 0.000 0.226 77 D C -0.184 176.143 176.300 0.046 0.000 1.119 77 D CA 0.273 54.280 54.000 0.011 0.000 1.051 77 D CB -0.425 40.380 40.800 0.008 0.000 1.106 77 D HN 0.343 nan 8.370 nan 0.000 0.491 78 Q N -0.653 119.211 119.800 0.107 0.000 2.756 78 Q HA 0.252 4.593 4.340 0.002 0.000 0.295 78 Q C -1.018 175.114 176.000 0.220 0.000 0.903 78 Q CA -1.114 54.771 55.803 0.137 0.000 0.768 78 Q CB 0.035 28.842 28.738 0.114 0.000 1.472 78 Q HN 0.117 nan 8.270 nan 0.000 0.416 79 T N -0.508 114.115 114.554 0.115 0.000 2.902 79 T HA 0.442 4.793 4.350 0.002 0.000 0.301 79 T C 0.703 175.353 174.700 -0.084 0.000 1.012 79 T CA 0.304 62.427 62.100 0.039 0.000 1.151 79 T CB 0.499 69.373 68.868 0.009 0.000 0.946 79 T HN 0.736 nan 8.240 nan 0.000 0.542 80 G N 3.328 111.937 108.800 -0.317 0.000 2.630 80 G HA2 0.605 4.567 3.960 0.002 0.000 0.223 80 G HA3 0.605 4.567 3.960 0.002 0.000 0.223 80 G C -2.242 172.474 174.900 -0.306 0.000 1.434 80 G CA -1.427 43.221 45.100 -0.754 0.000 1.057 80 G HN 0.686 nan 8.290 nan 0.000 0.570 81 P HA 0.265 nan 4.420 nan 0.000 0.272 81 P C -0.709 176.404 177.300 -0.311 0.000 1.223 81 P CA 0.075 63.018 63.100 -0.261 0.000 0.784 81 P CB 0.530 32.181 31.700 -0.081 0.000 0.923 82 H N 0.927 120.037 119.070 0.066 0.000 2.621 82 H HA 0.341 4.898 4.556 0.002 0.000 0.360 82 H C -2.265 173.117 175.328 0.090 0.000 1.163 82 H CA -2.124 53.962 56.048 0.064 0.000 1.194 82 H CB 1.174 30.980 29.762 0.074 0.000 1.649 82 H HN 0.326 nan 8.280 nan 0.000 0.532 83 P HA 0.293 nan 4.420 nan 0.000 0.274 83 P C -0.845 176.631 177.300 0.294 0.000 1.237 83 P CA -0.331 62.904 63.100 0.224 0.000 0.793 83 P CB 1.199 33.041 31.700 0.238 0.000 0.977 84 A N 2.299 125.261 122.820 0.236 0.000 2.430 84 A HA 0.827 5.148 4.320 0.002 0.000 0.300 84 A C -1.170 176.468 177.584 0.090 0.000 1.124 84 A CA -0.835 51.326 52.037 0.207 0.000 0.766 84 A CB 1.223 20.323 19.000 0.166 0.000 1.328 84 A HN 0.490 nan 8.150 nan 0.000 0.424 85 L N 0.675 121.920 121.223 0.036 0.000 2.431 85 L HA 0.554 4.895 4.340 0.002 0.000 0.266 85 L C -1.257 175.551 176.870 -0.103 0.000 0.978 85 L CA -0.931 53.824 54.840 -0.142 0.000 0.822 85 L CB 2.338 44.153 42.059 -0.407 0.000 1.310 85 L HN 0.427 nan 8.230 nan 0.000 0.409 86 V N 2.944 122.760 119.914 -0.163 0.000 2.334 86 V HA 0.431 4.552 4.120 0.002 0.000 0.281 86 V C -0.053 175.747 176.094 -0.489 0.000 1.016 86 V CA -0.538 61.614 62.300 -0.246 0.000 0.832 86 V CB 1.560 33.263 31.823 -0.199 0.000 0.999 86 V HN 0.684 nan 8.190 nan 0.000 0.439 87 R N 4.485 124.674 120.500 -0.519 0.000 2.346 87 R HA 0.605 4.946 4.340 0.002 0.000 0.311 87 R C -1.552 174.419 176.300 -0.547 0.000 0.983 87 R CA -0.387 55.457 56.100 -0.426 0.000 0.880 87 R CB 0.883 31.036 30.300 -0.246 0.000 1.100 87 R HN 0.483 nan 8.270 nan 0.000 0.453 88 F N 3.729 123.639 119.950 -0.066 0.000 2.458 88 F HA 0.289 4.817 4.527 0.002 0.000 0.336 88 F C 0.450 176.239 175.800 -0.018 0.000 1.114 88 F CA -0.788 57.163 58.000 -0.083 0.000 0.987 88 F CB 1.262 40.208 39.000 -0.091 0.000 1.130 88 F HN 0.674 nan 8.300 nan 0.000 0.458 89 H N 0.201 119.377 119.070 0.176 0.000 2.509 89 H HA 0.720 5.277 4.556 0.002 0.000 0.359 89 H C 0.324 175.762 175.328 0.182 0.000 1.253 89 H CA -0.998 55.139 56.048 0.149 0.000 1.373 89 H CB 0.354 30.173 29.762 0.095 0.000 1.555 89 H HN 0.718 nan 8.280 nan 0.000 0.586 90 G N -0.649 108.395 108.800 0.407 0.000 2.572 90 G HA2 0.107 4.068 3.960 0.002 0.000 0.261 90 G HA3 0.107 4.068 3.960 0.002 0.000 0.261 90 G C -1.072 174.073 174.900 0.408 0.000 1.197 90 G CA -0.743 44.572 45.100 0.358 0.000 0.870 90 G HN 0.738 nan 8.290 nan 0.000 0.548 91 Y N 0.952 121.371 120.300 0.197 0.000 2.745 91 Y HA -0.065 4.487 4.550 0.002 0.000 0.335 91 Y C 1.390 177.393 175.900 0.172 0.000 1.212 91 Y CA 1.016 59.214 58.100 0.165 0.000 1.535 91 Y CB -0.011 38.496 38.460 0.079 0.000 1.220 91 Y HN 0.843 nan 8.280 nan 0.000 0.531 92 N N 2.720 121.265 118.700 -0.259 0.000 2.681 92 N HA -0.267 4.474 4.740 0.002 0.000 0.250 92 N C -0.482 175.013 175.510 -0.025 0.000 1.133 92 N CA 1.222 54.171 53.050 -0.169 0.000 0.732 92 N CB -1.145 37.287 38.487 -0.092 0.000 1.107 92 N HN 0.707 nan 8.380 nan 0.000 0.559 93 A N -1.134 121.726 122.820 0.067 0.000 2.630 93 A HA 0.452 4.773 4.320 0.002 0.000 0.290 93 A C 0.432 178.084 177.584 0.114 0.000 1.267 93 A CA 0.306 52.441 52.037 0.164 0.000 0.950 93 A CB 0.306 19.466 19.000 0.267 0.000 1.144 93 A HN 0.360 nan 8.150 nan 0.000 0.527 94 S N 0.181 115.759 115.700 -0.204 0.000 2.429 94 S HA 0.646 5.117 4.470 0.002 0.000 0.302 94 S C -1.373 173.109 174.600 -0.197 0.000 1.115 94 S CA -0.245 57.783 58.200 -0.287 0.000 1.095 94 S CB 0.101 62.769 63.200 -0.887 0.000 0.987 94 S HN 0.296 nan 8.310 nan 0.000 0.474 95 Y N 2.803 123.060 120.300 -0.072 0.000 2.334 95 Y HA 0.305 4.856 4.550 0.002 0.000 0.336 95 Y C 0.470 176.377 175.900 0.011 0.000 0.960 95 Y CA -0.972 57.121 58.100 -0.011 0.000 1.164 95 Y CB 1.058 39.535 38.460 0.028 0.000 1.155 95 Y HN 0.681 nan 8.280 nan 0.000 0.478 96 D N 2.716 123.193 120.400 0.128 0.000 2.708 96 D HA -0.192 4.449 4.640 0.002 0.000 0.236 96 D C 1.374 177.782 176.300 0.179 0.000 1.146 96 D CA 1.767 55.852 54.000 0.141 0.000 0.662 96 D CB -1.051 39.837 40.800 0.146 0.000 1.059 96 D HN 1.102 nan 8.370 nan 0.000 0.428 97 G N -1.072 107.791 108.800 0.105 0.000 2.175 97 G HA2 -0.131 3.830 3.960 0.002 0.000 0.265 97 G HA3 -0.131 3.830 3.960 0.002 0.000 0.265 97 G C 1.157 176.145 174.900 0.147 0.000 0.979 97 G CA 1.013 46.189 45.100 0.126 0.000 0.663 97 G HN 1.638 nan 8.290 nan 0.000 0.533 98 G N -0.580 108.278 108.800 0.095 0.000 2.283 98 G HA2 -0.311 3.650 3.960 0.002 0.000 0.280 98 G HA3 -0.311 3.650 3.960 0.002 0.000 0.280 98 G C 1.184 176.090 174.900 0.010 0.000 1.029 98 G CA 0.908 46.055 45.100 0.078 0.000 0.840 98 G HN 1.529 nan 8.290 nan 0.000 0.505 99 I N -0.568 119.926 120.570 -0.126 0.000 2.248 99 I HA -0.255 3.916 4.170 0.002 0.000 0.248 99 I C 2.537 178.428 176.117 -0.378 0.000 1.107 99 I CA 1.958 63.017 61.300 -0.401 0.000 1.373 99 I CB -0.089 37.399 38.000 -0.854 0.000 1.055 99 I HN 0.458 nan 8.210 nan 0.000 0.418 100 H N 0.589 119.630 119.070 -0.048 0.000 2.387 100 H HA -0.148 4.409 4.556 0.002 0.000 0.299 100 H C 1.741 177.036 175.328 -0.056 0.000 1.090 100 H CA 1.622 57.660 56.048 -0.015 0.000 1.332 100 H CB -0.460 29.339 29.762 0.061 0.000 1.386 100 H HN 0.477 nan 8.280 nan 0.000 0.516 101 D N 0.578 121.024 120.400 0.076 0.000 2.149 101 D HA -0.084 4.557 4.640 0.002 0.000 0.201 101 D C 2.295 178.660 176.300 0.109 0.000 0.972 101 D CA 0.277 54.304 54.000 0.045 0.000 0.835 101 D CB 0.154 41.014 40.800 0.100 0.000 0.966 101 D HN 0.221 nan 8.370 nan 0.000 0.476 102 I N 1.147 121.781 120.570 0.106 0.000 2.179 102 I HA -0.184 3.987 4.170 0.002 0.000 0.242 102 I C 2.638 178.802 176.117 0.078 0.000 1.088 102 I CA 0.682 62.071 61.300 0.149 0.000 1.357 102 I CB -1.247 36.793 38.000 0.067 0.000 1.051 102 I HN -0.098 nan 8.210 nan 0.000 0.409 103 V N 1.651 121.499 119.914 -0.110 0.000 2.332 103 V HA -0.273 3.848 4.120 0.002 0.000 0.248 103 V C 2.302 178.380 176.094 -0.025 0.000 1.055 103 V CA 1.838 64.032 62.300 -0.175 0.000 1.038 103 V CB -0.887 30.645 31.823 -0.485 0.000 0.651 103 V HN 0.402 nan 8.190 nan 0.000 0.450 104 N N -0.936 117.756 118.700 -0.014 0.000 2.166 104 N HA -0.188 4.553 4.740 0.002 0.000 0.186 104 N C 1.540 177.112 175.510 0.103 0.000 1.019 104 N CA 1.543 54.593 53.050 -0.001 0.000 0.856 104 N CB -0.433 37.992 38.487 -0.103 0.000 0.993 104 N HN 0.641 nan 8.380 nan 0.000 0.426 105 W N 1.437 122.817 121.300 0.132 0.000 2.363 105 W HA -0.049 4.612 4.660 0.001 0.000 0.296 105 W C 2.440 179.109 176.519 0.249 0.000 1.212 105 W CA 1.118 58.573 57.345 0.183 0.000 1.260 105 W CB -0.206 29.305 29.460 0.085 0.000 1.131 105 W HN 0.050 nan 8.180 nan 0.000 0.530 106 A N -0.108 122.916 122.820 0.339 0.000 1.933 106 A HA -0.167 4.154 4.320 0.002 0.000 0.218 106 A C 1.870 179.521 177.584 0.112 0.000 1.175 106 A CA 1.227 53.369 52.037 0.174 0.000 0.628 106 A CB -0.959 18.064 19.000 0.039 0.000 0.814 106 A HN 0.309 nan 8.150 nan 0.000 0.444 107 L N -1.256 120.029 121.223 0.103 0.000 2.265 107 L HA -0.154 4.187 4.340 0.002 0.000 0.215 107 L C 2.152 179.022 176.870 -0.000 0.000 1.117 107 L CA 0.868 55.720 54.840 0.021 0.000 0.782 107 L CB -0.486 41.564 42.059 -0.015 0.000 0.914 107 L HN 0.500 nan 8.230 nan 0.000 0.441 108 H N -0.455 118.667 119.070 0.085 0.000 2.547 108 H HA 0.053 4.610 4.556 0.002 0.000 0.266 108 H C 1.492 176.764 175.328 -0.094 0.000 0.988 108 H CA 0.874 56.983 56.048 0.101 0.000 1.147 108 H CB 0.565 30.535 29.762 0.346 0.000 1.365 108 H HN 0.470 nan 8.280 nan 0.000 0.589 109 G N 0.212 108.990 108.800 -0.036 0.000 2.148 109 G HA2 -0.225 3.736 3.960 0.002 0.000 0.203 109 G HA3 -0.225 3.736 3.960 0.002 0.000 0.203 109 G C -0.690 174.003 174.900 -0.345 0.000 0.993 109 G CA -0.429 44.530 45.100 -0.235 0.000 0.661 109 G HN 0.276 nan 8.290 nan 0.000 0.518 110 Y N 0.659 121.049 120.300 0.150 0.000 2.352 110 Y HA 0.684 5.235 4.550 0.002 0.000 0.339 110 Y C 0.650 176.589 175.900 0.066 0.000 0.992 110 Y CA -0.618 57.555 58.100 0.122 0.000 1.100 110 Y CB 1.875 40.418 38.460 0.138 0.000 1.192 110 Y HN 0.434 nan 8.280 nan 0.000 0.458 111 A N 2.897 125.843 122.820 0.210 0.000 2.438 111 A HA 0.514 4.835 4.320 0.002 0.000 0.280 111 A C -0.164 177.572 177.584 0.253 0.000 1.160 111 A CA -0.089 52.028 52.037 0.134 0.000 0.821 111 A CB -0.466 18.698 19.000 0.273 0.000 1.101 111 A HN 0.706 nan 8.150 nan 0.000 0.515 112 T N 2.724 117.391 114.554 0.189 0.000 2.824 112 T HA 0.536 4.887 4.350 0.002 0.000 0.282 112 T C -1.022 173.942 174.700 0.440 0.000 0.993 112 T CA -0.131 62.121 62.100 0.254 0.000 0.967 112 T CB 0.875 69.850 68.868 0.179 0.000 0.960 112 T HN 0.486 nan 8.240 nan 0.000 0.441 113 F N 2.200 122.280 119.950 0.217 0.000 2.477 113 F HA 0.658 5.186 4.527 0.002 0.000 0.335 113 F C 0.185 175.991 175.800 0.009 0.000 1.130 113 F CA -1.049 57.074 58.000 0.206 0.000 0.948 113 F CB 1.257 40.319 39.000 0.103 0.000 1.154 113 F HN 0.637 nan 8.300 nan 0.000 0.439 114 G N 7.631 116.093 108.800 -0.562 0.000 2.741 114 G HA2 0.297 4.258 3.960 0.002 0.000 0.336 114 G HA3 0.297 4.258 3.960 0.002 0.000 0.336 114 G C -0.359 173.985 174.900 -0.927 0.000 1.022 114 G CA -0.710 44.053 45.100 -0.562 0.000 1.193 114 G HN 0.791 nan 8.290 nan 0.000 0.455 115 M N 3.019 121.938 119.600 -1.136 0.000 2.269 115 M HA 0.212 4.693 4.480 0.002 0.000 0.350 115 M C -0.456 175.720 176.300 -0.207 0.000 1.429 115 M CA 0.138 55.010 55.300 -0.713 0.000 1.063 115 M CB 0.326 32.807 32.600 -0.198 0.000 1.841 115 M HN 0.189 nan 8.290 nan 0.000 0.455 116 L N 6.149 127.316 121.223 -0.094 0.000 2.276 116 L HA 0.328 4.669 4.340 0.002 0.000 0.286 116 L C -0.443 176.479 176.870 0.087 0.000 1.061 116 L CA -0.953 53.941 54.840 0.090 0.000 0.807 116 L CB 1.180 43.232 42.059 -0.013 0.000 1.177 116 L HN 0.447 nan 8.230 nan 0.000 0.429 117 V N 4.422 124.417 119.914 0.134 0.000 2.521 117 V HA 0.088 4.209 4.120 0.002 0.000 0.286 117 V C 0.804 176.873 176.094 -0.043 0.000 1.034 117 V CA -0.542 61.747 62.300 -0.018 0.000 1.045 117 V CB 0.373 32.108 31.823 -0.146 0.000 0.974 117 V HN 0.725 nan 8.190 nan 0.000 0.480 118 R N 4.175 124.644 120.500 -0.052 0.000 2.870 118 R HA -0.076 4.265 4.340 0.002 0.000 0.283 118 R C 1.523 177.810 176.300 -0.020 0.000 0.805 118 R CA 0.961 57.051 56.100 -0.016 0.000 1.110 118 R CB -0.614 29.685 30.300 -0.002 0.000 0.900 118 R HN 1.223 nan 8.270 nan 0.000 0.406 119 G N 2.002 110.813 108.800 0.019 0.000 2.228 119 G HA2 -0.384 3.577 3.960 0.002 0.000 0.270 119 G HA3 -0.384 3.577 3.960 0.002 0.000 0.270 119 G C 0.710 175.609 174.900 -0.002 0.000 0.976 119 G CA 0.951 46.106 45.100 0.093 0.000 0.636 119 G HN 0.660 nan 8.290 nan 0.000 0.542 120 Q N -0.900 118.737 119.800 -0.272 0.000 1.957 120 Q HA 0.357 4.698 4.340 0.002 0.000 0.251 120 Q C 2.755 178.653 176.000 -0.169 0.000 0.973 120 Q CA 0.558 56.129 55.803 -0.386 0.000 0.862 120 Q CB -0.343 28.067 28.738 -0.547 0.000 0.962 120 Q HN 0.412 nan 8.270 nan 0.000 0.473 121 G N -0.480 108.229 108.800 -0.151 0.000 2.712 121 G HA2 0.334 4.295 3.960 0.002 0.000 0.212 121 G HA3 0.334 4.295 3.960 0.002 0.000 0.212 121 G C 0.340 175.168 174.900 -0.119 0.000 1.142 121 G CA 0.668 45.631 45.100 -0.229 0.000 0.789 121 G HN 0.508 nan 8.290 nan 0.000 0.535 122 G N -1.943 106.819 108.800 -0.063 0.000 2.333 122 G HA2 0.500 4.461 3.960 0.002 0.000 0.288 122 G HA3 0.500 4.461 3.960 0.002 0.000 0.288 122 G C -0.588 174.288 174.900 -0.041 0.000 1.286 122 G CA 0.204 45.267 45.100 -0.061 0.000 0.865 122 G HN 1.069 nan 8.290 nan 0.000 0.506 123 S N -1.317 114.350 115.700 -0.055 0.000 3.294 123 S HA -0.082 4.389 4.470 0.002 0.000 0.853 123 S C -0.124 174.463 174.600 -0.022 0.000 1.111 123 S CA 0.782 58.950 58.200 -0.054 0.000 1.104 123 S CB -0.304 62.864 63.200 -0.053 0.000 0.765 123 S HN 1.243 nan 8.310 nan 0.000 0.265 124 E N 0.682 120.868 120.200 -0.022 0.000 2.313 124 E HA 0.451 4.802 4.350 0.002 0.000 0.272 124 E C -0.909 175.706 176.600 0.024 0.000 1.038 124 E CA -0.562 55.841 56.400 0.005 0.000 0.863 124 E CB 0.930 30.629 29.700 -0.002 0.000 1.060 124 E HN 0.490 nan 8.360 nan 0.000 0.402 125 D N 2.664 123.095 120.400 0.052 0.000 2.440 125 D HA 0.102 4.743 4.640 0.002 0.000 0.252 125 D C 0.354 176.692 176.300 0.064 0.000 1.180 125 D CA -0.466 53.578 54.000 0.074 0.000 0.894 125 D CB 1.306 42.187 40.800 0.135 0.000 1.111 125 D HN 0.455 nan 8.370 nan 0.000 0.544 126 T N -0.302 114.277 114.554 0.041 0.000 3.113 126 T HA 0.038 4.389 4.350 0.002 0.000 0.256 126 T C 0.971 175.687 174.700 0.026 0.000 1.131 126 T CA -0.090 62.025 62.100 0.024 0.000 1.074 126 T CB -0.325 68.544 68.868 0.001 0.000 0.944 126 T HN 0.309 nan 8.240 nan 0.000 0.516 127 S N 1.670 117.401 115.700 0.052 0.000 2.533 127 S HA 0.386 4.857 4.470 0.002 0.000 0.282 127 S C 0.259 174.900 174.600 0.067 0.000 1.304 127 S CA -0.898 57.343 58.200 0.069 0.000 1.063 127 S CB 0.471 63.744 63.200 0.122 0.000 0.881 127 S HN 0.214 nan 8.310 nan 0.000 0.493 128 V N 3.454 123.401 119.914 0.055 0.000 3.051 128 V HA 0.207 4.328 4.120 0.002 0.000 0.306 128 V C 0.891 177.020 176.094 0.060 0.000 1.083 128 V CA -0.405 61.926 62.300 0.052 0.000 1.104 128 V CB 1.191 33.039 31.823 0.042 0.000 1.027 128 V HN 1.020 nan 8.190 nan 0.000 0.483 129 T N 5.343 119.934 114.554 0.062 0.000 2.811 129 T HA 0.245 4.596 4.350 0.002 0.000 0.309 129 T C -1.497 173.251 174.700 0.079 0.000 1.005 129 T CA -0.653 61.494 62.100 0.078 0.000 0.955 129 T CB 1.124 70.059 68.868 0.112 0.000 0.970 129 T HN 0.611 nan 8.240 nan 0.000 0.496 130 P HA 0.050 nan 4.420 nan 0.000 0.216 130 P C 0.879 178.227 177.300 0.080 0.000 1.153 130 P CA 0.870 64.013 63.100 0.071 0.000 0.858 130 P CB 0.230 31.971 31.700 0.069 0.000 0.789 131 G N -2.864 106.003 108.800 0.111 0.000 2.570 131 G HA2 0.488 4.449 3.960 0.002 0.000 0.310 131 G HA3 0.488 4.449 3.960 0.002 0.000 0.310 131 G C -0.763 174.227 174.900 0.150 0.000 1.266 131 G CA -0.218 44.948 45.100 0.110 0.000 0.825 131 G HN 0.178 nan 8.290 nan 0.000 0.483 132 G N -0.940 107.929 108.800 0.115 0.000 2.491 132 G HA2 0.571 4.532 3.960 0.002 0.000 0.242 132 G HA3 0.571 4.532 3.960 0.002 0.000 0.242 132 G C -0.162 174.888 174.900 0.249 0.000 1.266 132 G CA 0.858 46.008 45.100 0.082 0.000 0.844 132 G HN 1.478 nan 8.290 nan 0.000 0.571 133 H N -1.527 117.633 119.070 0.149 0.000 2.981 133 H HA 0.722 5.279 4.556 0.002 0.000 0.327 133 H C -0.105 175.308 175.328 0.142 0.000 1.342 133 H CA -0.537 55.649 56.048 0.229 0.000 1.123 133 H CB 0.757 30.533 29.762 0.023 0.000 1.851 133 H HN 0.740 nan 8.280 nan 0.000 0.531 134 A N 1.134 124.144 122.820 0.317 0.000 2.366 134 A HA 0.341 4.662 4.320 0.002 0.000 0.249 134 A C 0.140 177.780 177.584 0.094 0.000 1.084 134 A CA -0.751 51.371 52.037 0.141 0.000 0.794 134 A CB 0.031 19.122 19.000 0.152 0.000 1.034 134 A HN 0.809 nan 8.150 nan 0.000 0.491 135 L N 1.549 122.767 121.223 -0.009 0.000 2.628 135 L HA 0.356 4.697 4.340 0.002 0.000 0.274 135 L C 0.861 177.708 176.870 -0.039 0.000 1.209 135 L CA 1.495 56.299 54.840 -0.061 0.000 0.930 135 L CB -0.610 41.413 42.059 -0.060 0.000 1.183 135 L HN 1.309 nan 8.230 nan 0.000 0.492 136 G N 4.267 112.971 108.800 -0.160 0.000 2.353 136 G HA2 -0.165 3.797 3.960 0.002 0.000 0.615 136 G HA3 -0.165 3.797 3.960 0.002 0.000 0.615 136 G C -0.336 174.349 174.900 -0.358 0.000 1.280 136 G CA -0.200 44.750 45.100 -0.250 0.000 1.000 136 G HN 0.631 nan 8.290 nan 0.000 0.516 137 W N -0.186 121.070 121.300 -0.072 0.000 2.872 137 W HA 0.131 4.792 4.660 0.001 0.000 0.266 137 W C 2.452 178.742 176.519 -0.381 0.000 1.276 137 W CA 0.585 57.626 57.345 -0.506 0.000 1.471 137 W CB -0.310 28.568 29.460 -0.970 0.000 1.071 137 W HN 0.367 nan 8.180 nan 0.000 0.619 138 M N 0.411 120.118 119.600 0.177 0.000 2.195 138 M HA -0.135 4.346 4.480 0.002 0.000 0.260 138 M C 1.640 178.000 176.300 0.100 0.000 1.066 138 M CA 2.044 57.460 55.300 0.192 0.000 1.089 138 M CB -2.048 30.666 32.600 0.190 0.000 1.377 138 M HN -0.034 nan 8.290 nan 0.000 0.411 139 T N -3.690 110.814 114.554 -0.083 0.000 3.129 139 T HA 0.193 4.544 4.350 0.002 0.000 0.267 139 T C 0.453 174.951 174.700 -0.337 0.000 1.018 139 T CA -0.459 61.500 62.100 -0.236 0.000 0.903 139 T CB 0.254 68.858 68.868 -0.440 0.000 1.067 139 T HN 0.207 nan 8.240 nan 0.000 0.549 140 K N 1.763 121.878 120.400 -0.474 0.000 2.402 140 K HA 0.388 4.710 4.320 0.002 0.000 0.285 140 K C 1.245 177.736 176.600 -0.182 0.000 1.054 140 K CA 0.799 56.717 56.287 -0.615 0.000 1.001 140 K CB -0.471 31.662 32.500 -0.611 0.000 0.946 140 K HN 0.421 nan 8.250 nan 0.000 0.473 141 G N 4.602 113.351 108.800 -0.085 0.000 2.225 141 G HA2 -0.270 3.691 3.960 0.002 0.000 0.267 141 G HA3 -0.270 3.691 3.960 0.002 0.000 0.267 141 G C 0.474 175.432 174.900 0.097 0.000 1.024 141 G CA 0.383 45.503 45.100 0.034 0.000 0.784 141 G HN 0.812 nan 8.290 nan 0.000 0.507 142 I N -0.553 120.025 120.570 0.013 0.000 3.001 142 I HA 0.077 4.248 4.170 0.002 0.000 0.268 142 I C 2.070 178.111 176.117 -0.126 0.000 1.267 142 I CA 0.599 61.827 61.300 -0.121 0.000 1.472 142 I CB 0.038 37.816 38.000 -0.370 0.000 1.089 142 I HN 0.352 nan 8.210 nan 0.000 0.468 143 L N -0.205 121.003 121.223 -0.026 0.000 2.627 143 L HA 0.092 4.433 4.340 0.002 0.000 0.233 143 L C 0.497 177.364 176.870 -0.005 0.000 1.144 143 L CA 0.121 54.970 54.840 0.014 0.000 0.892 143 L CB -0.305 41.797 42.059 0.072 0.000 1.039 143 L HN 0.140 nan 8.230 nan 0.000 0.442 144 S N -0.612 115.075 115.700 -0.021 0.000 2.563 144 S HA 0.167 4.638 4.470 0.002 0.000 0.279 144 S C 0.641 175.212 174.600 -0.048 0.000 1.155 144 S CA -0.882 57.291 58.200 -0.045 0.000 0.928 144 S CB 1.182 64.373 63.200 -0.014 0.000 1.107 144 S HN 0.343 nan 8.310 nan 0.000 0.462 145 K N 2.432 122.710 120.400 -0.203 0.000 2.211 145 K HA -0.096 4.225 4.320 0.002 0.000 0.204 145 K C 0.508 177.108 176.600 0.001 0.000 1.047 145 K CA 1.633 57.751 56.287 -0.282 0.000 0.935 145 K CB -0.216 31.466 32.500 -1.364 0.000 0.728 145 K HN 0.484 nan 8.250 nan 0.000 0.452 146 D N 1.294 121.697 120.400 0.004 0.000 2.183 146 D HA -0.089 4.552 4.640 0.002 0.000 0.203 146 D C 1.813 178.216 176.300 0.172 0.000 0.969 146 D CA 1.925 56.016 54.000 0.150 0.000 0.842 146 D CB 0.140 41.001 40.800 0.101 0.000 0.957 146 D HN 0.577 nan 8.370 nan 0.000 0.484 147 T N -2.717 111.916 114.554 0.132 0.000 3.040 147 T HA -0.025 4.326 4.350 0.002 0.000 0.250 147 T C 0.795 175.571 174.700 0.125 0.000 1.058 147 T CA -0.536 61.641 62.100 0.129 0.000 0.988 147 T CB -0.343 68.581 68.868 0.093 0.000 0.993 147 T HN -0.104 nan 8.240 nan 0.000 0.519 148 Y N 2.414 122.686 120.300 -0.047 0.000 2.712 148 Y HA 0.123 4.675 4.550 0.002 0.000 0.333 148 Y C 1.395 177.178 175.900 -0.195 0.000 1.225 148 Y CA -1.731 56.260 58.100 -0.181 0.000 1.499 148 Y CB 0.129 38.350 38.460 -0.398 0.000 1.288 148 Y HN 0.220 nan 8.280 nan 0.000 0.575 149 Y N 5.091 124.855 120.300 -0.894 0.000 2.102 149 Y HA -0.375 4.176 4.550 0.001 0.000 0.280 149 Y C 1.433 176.851 175.900 -0.804 0.000 1.178 149 Y CA 2.350 59.971 58.100 -0.799 0.000 1.146 149 Y CB -0.774 37.159 38.460 -0.880 0.000 0.968 149 Y HN 0.743 nan 8.280 nan 0.000 0.504 150 Y N 0.330 119.920 120.300 -1.184 0.000 2.616 150 Y HA -0.059 4.492 4.550 0.002 0.000 0.296 150 Y C 2.624 178.146 175.900 -0.631 0.000 1.154 150 Y CA 1.093 58.642 58.100 -0.918 0.000 1.325 150 Y CB -0.533 37.439 38.460 -0.813 0.000 1.007 150 Y HN 0.152 nan 8.280 nan 0.000 0.542 151 R N -0.044 120.270 120.500 -0.309 0.000 2.062 151 R HA -0.122 4.219 4.340 0.002 0.000 0.231 151 R C 2.518 178.741 176.300 -0.127 0.000 1.136 151 R CA 1.478 57.608 56.100 0.051 0.000 0.948 151 R CB -0.772 29.550 30.300 0.036 0.000 0.845 151 R HN 0.416 nan 8.270 nan 0.000 0.430 152 G N 0.154 108.841 108.800 -0.187 0.000 2.418 152 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 152 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 152 G C 1.451 176.350 174.900 -0.001 0.000 1.158 152 G CA 0.891 45.974 45.100 -0.028 0.000 0.771 152 G HN 0.231 nan 8.290 nan 0.000 0.545 153 V N 0.086 119.924 119.914 -0.127 0.000 2.287 153 V HA -0.217 3.904 4.120 0.002 0.000 0.248 153 V C 2.493 178.734 176.094 0.245 0.000 1.053 153 V CA 1.578 63.877 62.300 -0.002 0.000 1.027 153 V CB -0.714 31.053 31.823 -0.093 0.000 0.646 153 V HN 0.376 nan 8.190 nan 0.000 0.447 154 Y N 0.015 120.367 120.300 0.088 0.000 2.165 154 Y HA -0.155 4.396 4.550 0.002 0.000 0.286 154 Y C 2.332 178.269 175.900 0.061 0.000 1.155 154 Y CA 0.875 59.021 58.100 0.076 0.000 1.164 154 Y CB -0.898 37.681 38.460 0.198 0.000 0.978 154 Y HN 0.171 nan 8.280 nan 0.000 0.513 155 L N -0.506 120.870 121.223 0.254 0.000 2.093 155 L HA -0.211 4.130 4.340 0.002 0.000 0.208 155 L C 1.945 178.922 176.870 0.179 0.000 1.085 155 L CA 1.353 56.289 54.840 0.160 0.000 0.755 155 L CB -0.562 41.534 42.059 0.062 0.000 0.904 155 L HN 0.140 nan 8.230 nan 0.000 0.435 156 D N 0.527 121.056 120.400 0.216 0.000 2.144 156 D HA -0.155 4.486 4.640 0.002 0.000 0.199 156 D C 2.235 178.733 176.300 0.329 0.000 0.984 156 D CA 1.476 55.655 54.000 0.299 0.000 0.834 156 D CB 0.010 40.967 40.800 0.261 0.000 0.955 156 D HN 0.319 nan 8.370 nan 0.000 0.465 157 A N 0.767 123.748 122.820 0.268 0.000 1.902 157 A HA -0.119 4.202 4.320 0.002 0.000 0.217 157 A C 2.550 180.252 177.584 0.198 0.000 1.181 157 A CA 1.096 53.321 52.037 0.314 0.000 0.623 157 A CB -0.681 18.296 19.000 -0.038 0.000 0.818 157 A HN 0.145 nan 8.150 nan 0.000 0.443 158 V N 0.029 119.997 119.914 0.090 0.000 2.358 158 V HA -0.199 3.923 4.120 0.002 0.000 0.246 158 V C 2.662 178.744 176.094 -0.020 0.000 1.047 158 V CA 2.230 64.543 62.300 0.022 0.000 1.035 158 V CB -0.773 31.052 31.823 0.003 0.000 0.658 158 V HN 0.610 nan 8.190 nan 0.000 0.452 159 R N 1.231 121.727 120.500 -0.006 0.000 2.120 159 R HA -0.057 4.284 4.340 0.002 0.000 0.234 159 R C 2.084 178.145 176.300 -0.398 0.000 1.123 159 R CA 1.740 57.752 56.100 -0.145 0.000 0.975 159 R CB -0.987 29.294 30.300 -0.030 0.000 0.866 159 R HN 0.449 nan 8.270 nan 0.000 0.446 160 A N 0.365 123.044 122.820 -0.235 0.000 1.933 160 A HA -0.097 4.224 4.320 0.002 0.000 0.218 160 A C 2.243 179.629 177.584 -0.329 0.000 1.175 160 A CA 1.466 53.316 52.037 -0.311 0.000 0.628 160 A CB -0.555 18.582 19.000 0.229 0.000 0.814 160 A HN 0.360 nan 8.150 nan 0.000 0.444 161 L N -0.676 120.446 121.223 -0.168 0.000 2.056 161 L HA -0.193 4.149 4.340 0.002 0.000 0.207 161 L C 2.580 179.294 176.870 -0.260 0.000 1.078 161 L CA 1.571 56.308 54.840 -0.172 0.000 0.749 161 L CB -0.551 41.461 42.059 -0.078 0.000 0.901 161 L HN 0.481 nan 8.230 nan 0.000 0.433 162 E N -0.554 119.489 120.200 -0.262 0.000 2.106 162 E HA -0.171 4.180 4.350 0.002 0.000 0.192 162 E C 2.247 178.631 176.600 -0.360 0.000 0.984 162 E CA 1.128 57.373 56.400 -0.259 0.000 0.806 162 E CB -0.039 29.539 29.700 -0.204 0.000 0.750 162 E HN 0.295 nan 8.360 nan 0.000 0.458 163 V N 1.620 121.220 119.914 -0.523 0.000 2.323 163 V HA -0.207 3.914 4.120 0.002 0.000 0.244 163 V C 2.237 177.707 176.094 -1.041 0.000 1.041 163 V CA 1.068 62.972 62.300 -0.660 0.000 1.025 163 V CB -0.278 31.063 31.823 -0.803 0.000 0.656 163 V HN 0.257 nan 8.190 nan 0.000 0.451 164 I N 0.530 120.468 120.570 -1.053 0.000 2.226 164 I HA -0.302 3.869 4.170 0.002 0.000 0.245 164 I C 2.622 178.299 176.117 -0.734 0.000 1.100 164 I CA 2.072 62.662 61.300 -1.182 0.000 1.374 164 I CB -1.325 36.307 38.000 -0.612 0.000 1.057 164 I HN 0.524 nan 8.210 nan 0.000 0.413 165 Q N 1.258 120.791 119.800 -0.444 0.000 2.234 165 Q HA -0.200 4.142 4.340 0.002 0.000 0.206 165 Q C 2.089 177.972 176.000 -0.195 0.000 0.980 165 Q CA 2.342 57.990 55.803 -0.258 0.000 0.869 165 Q CB -0.080 28.533 28.738 -0.208 0.000 0.912 165 Q HN 0.560 nan 8.270 nan 0.000 0.436 166 S N -0.673 114.892 115.700 -0.226 0.000 2.522 166 S HA 0.061 4.532 4.470 0.002 0.000 0.227 166 S C 0.189 174.867 174.600 0.130 0.000 0.986 166 S CA -0.527 57.636 58.200 -0.063 0.000 0.929 166 S CB -0.116 63.050 63.200 -0.057 0.000 0.769 166 S HN 0.232 nan 8.310 nan 0.000 0.529 167 F N 3.623 123.502 119.950 -0.118 0.000 2.495 167 F HA 0.326 4.854 4.527 0.002 0.000 0.365 167 F C -0.978 174.797 175.800 -0.042 0.000 1.090 167 F CA -2.999 54.950 58.000 -0.085 0.000 1.235 167 F CB 0.168 39.119 39.000 -0.083 0.000 1.119 167 F HN 0.076 nan 8.300 nan 0.000 0.562 168 P HA -0.189 nan 4.420 nan 0.000 0.218 168 P C 0.966 178.305 177.300 0.065 0.000 1.149 168 P CA 1.530 64.666 63.100 0.061 0.000 0.817 168 P CB 0.040 31.752 31.700 0.019 0.000 0.785 169 E N 0.303 120.570 120.200 0.113 0.000 2.482 169 E HA 0.010 4.361 4.350 0.002 0.000 0.196 169 E C 0.273 176.974 176.600 0.168 0.000 1.047 169 E CA 0.303 56.778 56.400 0.124 0.000 0.869 169 E CB -0.455 29.388 29.700 0.239 0.000 0.836 169 E HN 0.092 nan 8.360 nan 0.000 0.520 170 V N 2.297 122.323 119.914 0.187 0.000 2.472 170 V HA 0.115 4.236 4.120 0.002 0.000 0.290 170 V C -0.439 175.690 176.094 0.058 0.000 1.037 170 V CA -0.832 61.566 62.300 0.163 0.000 0.908 170 V CB 1.567 33.490 31.823 0.166 0.000 0.985 170 V HN 0.032 nan 8.190 nan 0.000 0.454 171 D N 2.917 123.348 120.400 0.052 0.000 2.411 171 D HA 0.140 4.781 4.640 0.002 0.000 0.225 171 D C 1.390 177.667 176.300 -0.039 0.000 1.156 171 D CA -0.324 53.681 54.000 0.010 0.000 0.874 171 D CB 0.927 41.756 40.800 0.048 0.000 1.034 171 D HN 0.740 nan 8.370 nan 0.000 0.502 172 E N 2.483 122.592 120.200 -0.153 0.000 2.273 172 E HA -0.275 4.076 4.350 0.002 0.000 0.198 172 E C 0.550 176.999 176.600 -0.252 0.000 1.002 172 E CA 1.041 57.295 56.400 -0.242 0.000 0.828 172 E CB -0.241 29.247 29.700 -0.352 0.000 0.747 172 E HN 0.585 nan 8.360 nan 0.000 0.491 173 H N 0.435 119.508 119.070 0.005 0.000 2.539 173 H HA 0.261 4.818 4.556 0.002 0.000 0.269 173 H C 0.294 175.632 175.328 0.016 0.000 0.980 173 H CA 0.306 56.357 56.048 0.005 0.000 1.152 173 H CB 0.388 30.152 29.762 0.004 0.000 1.407 173 H HN 0.097 nan 8.280 nan 0.000 0.564 174 R N 0.788 121.352 120.500 0.105 0.000 2.782 174 R HA 0.367 4.708 4.340 0.002 0.000 0.293 174 R C -0.706 175.644 176.300 0.085 0.000 1.333 174 R CA -0.105 56.055 56.100 0.101 0.000 1.479 174 R CB 0.829 31.199 30.300 0.118 0.000 1.306 174 R HN 0.024 nan 8.270 nan 0.000 0.654 175 I N 0.298 120.896 120.570 0.046 0.000 2.404 175 I HA 0.485 4.656 4.170 0.002 0.000 0.293 175 I C 0.516 176.634 176.117 0.001 0.000 0.992 175 I CA -0.792 60.520 61.300 0.020 0.000 1.149 175 I CB 2.151 40.142 38.000 -0.015 0.000 1.315 175 I HN 0.253 nan 8.210 nan 0.000 0.446 176 G N 4.634 113.416 108.800 -0.030 0.000 2.481 176 G HA2 0.686 4.647 3.960 0.002 0.000 0.315 176 G HA3 0.686 4.647 3.960 0.002 0.000 0.315 176 G C -1.027 173.831 174.900 -0.070 0.000 1.231 176 G CA -0.544 44.525 45.100 -0.052 0.000 0.968 176 G HN 0.473 nan 8.290 nan 0.000 0.482 177 V N -0.381 119.518 119.914 -0.025 0.000 2.448 177 V HA 0.854 4.975 4.120 0.002 0.000 0.295 177 V C -0.024 176.073 176.094 0.006 0.000 1.025 177 V CA -0.935 61.388 62.300 0.039 0.000 0.859 177 V CB 0.668 32.583 31.823 0.154 0.000 0.988 177 V HN 0.949 nan 8.190 nan 0.000 0.431 178 I N 1.191 121.750 120.570 -0.017 0.000 3.074 178 I HA 1.130 5.301 4.170 0.002 0.000 0.310 178 I C 0.010 176.167 176.117 0.066 0.000 1.153 178 I CA -0.777 60.497 61.300 -0.044 0.000 0.993 178 I CB 2.422 40.291 38.000 -0.219 0.000 1.237 178 I HN 1.141 nan 8.210 nan 0.000 0.443 179 G N 0.754 109.586 108.800 0.053 0.000 2.340 179 G HA2 0.511 4.472 3.960 0.002 0.000 0.300 179 G HA3 0.511 4.472 3.960 0.002 0.000 0.300 179 G C -1.501 173.416 174.900 0.029 0.000 1.488 179 G CA -0.235 44.925 45.100 0.100 0.000 0.878 179 G HN 1.087 nan 8.290 nan 0.000 0.618 180 G N -0.822 108.007 108.800 0.048 0.000 2.452 180 G HA2 0.738 4.699 3.960 0.002 0.000 0.324 180 G HA3 0.738 4.699 3.960 0.002 0.000 0.324 180 G C 0.538 175.512 174.900 0.124 0.000 1.214 180 G CA 1.014 46.073 45.100 -0.069 0.000 0.947 180 G HN 2.164 nan 8.290 nan 0.000 0.478 181 S N 0.370 116.189 115.700 0.199 0.000 4.150 181 S HA -0.394 4.077 4.470 0.002 0.000 0.575 181 S C 2.012 176.787 174.600 0.291 0.000 1.878 181 S CA 2.122 60.567 58.200 0.409 0.000 4.245 181 S CB -1.593 61.907 63.200 0.500 0.000 0.231 181 S HN 1.085 nan 8.310 nan 0.000 0.469 182 Q N 1.122 121.093 119.800 0.285 0.000 2.135 182 Q HA -0.060 4.281 4.340 0.002 0.000 0.204 182 Q C 2.144 178.243 176.000 0.164 0.000 0.981 182 Q CA 2.164 58.153 55.803 0.310 0.000 0.856 182 Q CB -1.078 27.886 28.738 0.377 0.000 0.902 182 Q HN 0.788 nan 8.270 nan 0.000 0.425 183 G N -0.290 108.604 108.800 0.157 0.000 2.408 183 G HA2 -0.181 3.780 3.960 0.002 0.000 0.217 183 G HA3 -0.181 3.780 3.960 0.002 0.000 0.217 183 G C 1.292 176.224 174.900 0.053 0.000 1.150 183 G CA 0.587 45.770 45.100 0.137 0.000 0.776 183 G HN 0.520 nan 8.290 nan 0.000 0.542 184 G N 1.008 109.831 108.800 0.037 0.000 2.408 184 G HA2 0.090 4.052 3.960 0.002 0.000 0.217 184 G HA3 0.090 4.052 3.960 0.002 0.000 0.217 184 G C 2.011 176.868 174.900 -0.072 0.000 1.150 184 G CA 1.420 46.507 45.100 -0.022 0.000 0.776 184 G HN 0.591 nan 8.290 nan 0.000 0.542 185 A N 0.666 123.454 122.820 -0.053 0.000 1.898 185 A HA 0.124 4.445 4.320 0.002 0.000 0.216 185 A C 2.403 179.792 177.584 -0.324 0.000 1.181 185 A CA 1.111 53.069 52.037 -0.132 0.000 0.620 185 A CB -0.380 18.580 19.000 -0.065 0.000 0.819 185 A HN 0.339 nan 8.150 nan 0.000 0.442 186 L N -0.892 120.097 121.223 -0.390 0.000 2.141 186 L HA -0.180 4.161 4.340 0.002 0.000 0.209 186 L C 3.077 179.454 176.870 -0.822 0.000 1.094 186 L CA 0.989 55.382 54.840 -0.746 0.000 0.763 186 L CB -0.653 40.815 42.059 -0.985 0.000 0.908 186 L HN 0.466 nan 8.230 nan 0.000 0.437 187 A N 0.562 123.080 122.820 -0.504 0.000 1.873 187 A HA -0.163 4.158 4.320 0.002 0.000 0.215 187 A C 2.192 179.650 177.584 -0.210 0.000 1.186 187 A CA 1.396 53.296 52.037 -0.229 0.000 0.616 187 A CB -0.544 18.445 19.000 -0.019 0.000 0.823 187 A HN 0.325 nan 8.150 nan 0.000 0.442 188 I N -0.311 120.131 120.570 -0.213 0.000 2.252 188 I HA -0.253 3.918 4.170 0.002 0.000 0.245 188 I C 2.973 178.946 176.117 -0.241 0.000 1.102 188 I CA 1.018 62.213 61.300 -0.176 0.000 1.385 188 I CB -0.376 37.539 38.000 -0.141 0.000 1.064 188 I HN 0.359 nan 8.210 nan 0.000 0.414 189 A N 0.844 123.422 122.820 -0.402 0.000 1.902 189 A HA -0.155 4.166 4.320 0.002 0.000 0.217 189 A C 2.556 179.890 177.584 -0.416 0.000 1.181 189 A CA 1.853 53.568 52.037 -0.536 0.000 0.623 189 A CB -0.818 17.497 19.000 -1.142 0.000 0.818 189 A HN 0.427 nan 8.150 nan 0.000 0.443 190 A N -0.113 122.473 122.820 -0.391 0.000 1.902 190 A HA 0.148 4.470 4.320 0.002 0.000 0.217 190 A C 2.488 179.991 177.584 -0.136 0.000 1.181 190 A CA 2.116 54.012 52.037 -0.234 0.000 0.623 190 A CB -1.021 17.875 19.000 -0.175 0.000 0.818 190 A HN 1.105 nan 8.150 nan 0.000 0.443 191 A N -0.490 122.261 122.820 -0.115 0.000 2.015 191 A HA 0.231 4.552 4.320 0.002 0.000 0.219 191 A C 2.359 179.918 177.584 -0.041 0.000 1.163 191 A CA 1.833 53.833 52.037 -0.061 0.000 0.646 191 A CB -0.700 18.273 19.000 -0.045 0.000 0.806 191 A HN 0.995 nan 8.150 nan 0.000 0.448 192 A N -0.702 122.089 122.820 -0.049 0.000 1.970 192 A HA 0.223 4.545 4.320 0.002 0.000 0.216 192 A C 1.916 179.542 177.584 0.071 0.000 1.170 192 A CA 1.040 53.117 52.037 0.067 0.000 0.645 192 A CB -0.297 18.743 19.000 0.067 0.000 0.816 192 A HN 0.437 nan 8.150 nan 0.000 0.447 193 L N -1.128 120.058 121.223 -0.062 0.000 2.529 193 L HA 0.177 4.518 4.340 0.002 0.000 0.223 193 L C 0.847 177.654 176.870 -0.105 0.000 1.113 193 L CA 0.313 55.090 54.840 -0.105 0.000 0.861 193 L CB 0.326 42.286 42.059 -0.165 0.000 1.012 193 L HN 0.324 nan 8.230 nan 0.000 0.461 194 S N -0.514 115.135 115.700 -0.086 0.000 2.546 194 S HA 0.259 4.730 4.470 0.002 0.000 0.274 194 S C -0.486 174.077 174.600 -0.062 0.000 1.121 194 S CA -0.707 57.447 58.200 -0.076 0.000 0.887 194 S CB 1.507 64.668 63.200 -0.065 0.000 1.094 194 S HN 0.288 nan 8.310 nan 0.000 0.474 195 D N 3.431 123.795 120.400 -0.059 0.000 2.368 195 D HA 0.152 4.794 4.640 0.002 0.000 0.218 195 D C 1.343 177.625 176.300 -0.031 0.000 1.112 195 D CA -0.093 53.882 54.000 -0.042 0.000 0.834 195 D CB -0.236 40.538 40.800 -0.043 0.000 0.953 195 D HN 0.532 nan 8.370 nan 0.000 0.505 196 I N 0.066 120.611 120.570 -0.041 0.000 2.202 196 I HA -0.053 4.118 4.170 0.002 0.000 0.242 196 I C -1.177 174.924 176.117 -0.028 0.000 1.091 196 I CA 0.377 61.651 61.300 -0.044 0.000 1.368 196 I CB -1.248 36.711 38.000 -0.068 0.000 1.058 196 I HN -0.050 nan 8.210 nan 0.000 0.410 197 P HA -0.019 nan 4.420 nan 0.000 0.268 197 P C 0.261 177.559 177.300 -0.003 0.000 1.205 197 P CA 0.500 63.594 63.100 -0.010 0.000 0.771 197 P CB 0.720 32.417 31.700 -0.005 0.000 0.858 198 K N 2.188 122.590 120.400 0.003 0.000 2.168 198 K HA 0.083 4.404 4.320 0.002 0.000 0.201 198 K C 0.425 177.007 176.600 -0.029 0.000 1.049 198 K CA 0.801 57.088 56.287 -0.000 0.000 0.974 198 K CB 0.289 32.800 32.500 0.018 0.000 0.792 198 K HN 0.401 nan 8.250 nan 0.000 0.463 199 V N -1.829 118.075 119.914 -0.016 0.000 3.130 199 V HA 0.634 4.755 4.120 0.002 0.000 0.310 199 V C -0.954 175.185 176.094 0.075 0.000 1.158 199 V CA -1.046 61.266 62.300 0.020 0.000 1.029 199 V CB 2.072 33.884 31.823 -0.018 0.000 1.057 199 V HN -0.230 nan 8.190 nan 0.000 0.436 200 V N 1.300 121.284 119.914 0.117 0.000 2.638 200 V HA 0.716 4.837 4.120 0.002 0.000 0.306 200 V C -0.712 175.364 176.094 -0.030 0.000 1.052 200 V CA -0.486 61.835 62.300 0.036 0.000 0.885 200 V CB 1.890 33.711 31.823 -0.004 0.000 0.999 200 V HN 0.837 nan 8.190 nan 0.000 0.424 201 V N 3.287 123.168 119.914 -0.056 0.000 2.482 201 V HA 0.846 4.967 4.120 0.002 0.000 0.295 201 V C -0.018 176.047 176.094 -0.049 0.000 1.026 201 V CA -0.408 61.825 62.300 -0.113 0.000 0.856 201 V CB 1.724 33.473 31.823 -0.123 0.000 1.001 201 V HN 1.039 nan 8.190 nan 0.000 0.424 202 A N 3.343 126.135 122.820 -0.046 0.000 2.332 202 A HA 0.763 5.084 4.320 0.002 0.000 0.300 202 A C -0.940 176.548 177.584 -0.159 0.000 1.153 202 A CA -0.667 51.326 52.037 -0.074 0.000 0.764 202 A CB 0.743 19.699 19.000 -0.074 0.000 1.174 202 A HN 0.785 nan 8.150 nan 0.000 0.467 203 D N 2.416 122.645 120.400 -0.286 0.000 2.317 203 D HA 0.390 5.031 4.640 0.002 0.000 0.252 203 D C -0.192 175.559 176.300 -0.915 0.000 1.174 203 D CA 0.388 53.933 54.000 -0.759 0.000 0.866 203 D CB -0.014 40.146 40.800 -1.066 0.000 1.127 203 D HN 0.575 nan 8.370 nan 0.000 0.467 204 Y N -0.081 120.167 120.300 -0.087 0.000 3.010 204 Y HA -0.206 4.345 4.550 0.002 0.000 0.208 204 Y C -2.176 173.785 175.900 0.102 0.000 1.265 204 Y CA -1.299 56.810 58.100 0.014 0.000 0.797 204 Y CB -2.184 36.324 38.460 0.079 0.000 1.228 204 Y HN 0.297 nan 8.280 nan 0.000 0.393 205 P HA -0.055 nan 4.420 nan 0.000 0.265 205 P C 0.052 177.505 177.300 0.256 0.000 1.193 205 P CA 0.407 63.596 63.100 0.149 0.000 0.765 205 P CB 0.963 32.689 31.700 0.044 0.000 0.823 206 Y N 4.812 125.160 120.300 0.080 0.000 2.453 206 Y HA 0.274 4.825 4.550 0.002 0.000 0.344 206 Y C 1.215 177.084 175.900 -0.052 0.000 1.323 206 Y CA -0.976 57.128 58.100 0.006 0.000 1.526 206 Y CB 0.147 38.577 38.460 -0.050 0.000 1.603 206 Y HN 0.287 nan 8.280 nan 0.000 0.563 207 L N 1.866 122.595 121.223 -0.823 0.000 3.660 207 L HA -0.245 4.096 4.340 0.002 0.000 0.440 207 L C -0.381 176.120 176.870 -0.614 0.000 1.262 207 L CA 0.969 55.350 54.840 -0.766 0.000 0.837 207 L CB -2.063 39.782 42.059 -0.357 0.000 1.689 207 L HN 0.466 nan 8.230 nan 0.000 0.890 208 S N 0.399 115.818 115.700 -0.469 0.000 2.557 208 S HA 0.605 5.077 4.470 0.002 0.000 0.291 208 S C 0.423 174.843 174.600 -0.299 0.000 1.116 208 S CA -0.147 57.872 58.200 -0.301 0.000 0.992 208 S CB 1.606 64.762 63.200 -0.072 0.000 1.028 208 S HN 0.506 nan 8.310 nan 0.000 0.484 209 N N 3.007 121.575 118.700 -0.221 0.000 2.714 209 N HA -0.170 4.571 4.740 0.002 0.000 0.253 209 N C 0.120 175.569 175.510 -0.102 0.000 1.024 209 N CA 0.763 53.752 53.050 -0.102 0.000 0.726 209 N CB -1.809 36.672 38.487 -0.010 0.000 0.908 209 N HN 0.596 nan 8.380 nan 0.000 0.542 210 F N 0.477 120.445 119.950 0.029 0.000 2.087 210 F HA -0.238 4.290 4.527 0.002 0.000 0.299 210 F C 2.156 177.996 175.800 0.067 0.000 1.100 210 F CA 2.113 60.160 58.000 0.078 0.000 1.226 210 F CB -0.247 38.905 39.000 0.253 0.000 0.983 210 F HN 0.418 nan 8.300 nan 0.000 0.479 211 E N -0.586 119.704 120.200 0.150 0.000 2.153 211 E HA -0.237 4.115 4.350 0.002 0.000 0.194 211 E C 2.285 178.853 176.600 -0.054 0.000 0.988 211 E CA 1.090 57.408 56.400 -0.136 0.000 0.811 211 E CB -0.234 29.274 29.700 -0.320 0.000 0.746 211 E HN 0.404 nan 8.360 nan 0.000 0.466 212 R N 0.534 121.022 120.500 -0.020 0.000 2.112 212 R HA 0.056 4.397 4.340 0.002 0.000 0.216 212 R C 2.281 178.544 176.300 -0.061 0.000 1.080 212 R CA 0.869 56.956 56.100 -0.021 0.000 0.996 212 R CB -0.053 30.263 30.300 0.028 0.000 0.902 212 R HN 0.097 nan 8.270 nan 0.000 0.449 213 A N 1.213 123.936 122.820 -0.161 0.000 1.892 213 A HA -0.186 4.135 4.320 0.002 0.000 0.218 213 A C 2.167 179.637 177.584 -0.189 0.000 1.188 213 A CA 2.107 53.898 52.037 -0.410 0.000 0.631 213 A CB -1.002 17.320 19.000 -1.131 0.000 0.822 213 A HN 0.339 nan 8.150 nan 0.000 0.447 214 V N -2.648 117.273 119.914 0.011 0.000 2.913 214 V HA -0.124 3.997 4.120 0.002 0.000 0.260 214 V C 1.096 177.271 176.094 0.135 0.000 1.098 214 V CA 2.440 64.835 62.300 0.158 0.000 1.121 214 V CB -0.707 31.321 31.823 0.341 0.000 0.714 214 V HN 0.388 nan 8.190 nan 0.000 0.487 215 D N -0.597 119.851 120.400 0.081 0.000 2.379 215 D HA 0.221 4.862 4.640 0.002 0.000 0.208 215 D C 1.671 178.006 176.300 0.058 0.000 1.065 215 D CA 0.649 54.691 54.000 0.070 0.000 0.848 215 D CB 1.134 41.958 40.800 0.041 0.000 0.949 215 D HN 0.459 nan 8.370 nan 0.000 0.509 216 V N 0.013 119.960 119.914 0.054 0.000 3.359 216 V HA 0.321 4.442 4.120 0.002 0.000 0.245 216 V C 1.007 177.219 176.094 0.196 0.000 1.247 216 V CA 0.104 62.461 62.300 0.095 0.000 1.145 216 V CB 0.188 32.023 31.823 0.020 0.000 0.906 216 V HN 0.120 nan 8.190 nan 0.000 0.464 217 A N 0.469 123.379 122.820 0.150 0.000 2.531 217 A HA 0.348 4.669 4.320 0.002 0.000 0.236 217 A C 0.644 178.313 177.584 0.143 0.000 1.062 217 A CA 0.529 52.681 52.037 0.193 0.000 0.760 217 A CB 0.062 19.210 19.000 0.246 0.000 0.995 217 A HN 0.456 nan 8.150 nan 0.000 0.501 218 L N 0.599 121.868 121.223 0.077 0.000 2.858 218 L HA 0.271 4.613 4.340 0.002 0.000 0.251 218 L C 0.332 177.206 176.870 0.008 0.000 1.149 218 L CA 0.176 55.025 54.840 0.014 0.000 0.955 218 L CB -0.139 41.863 42.059 -0.096 0.000 1.289 218 L HN 0.699 nan 8.230 nan 0.000 0.542 219 E N -0.436 119.782 120.200 0.030 0.000 2.456 219 E HA 0.353 4.704 4.350 0.002 0.000 0.276 219 E C -0.886 175.745 176.600 0.052 0.000 0.981 219 E CA -0.829 55.583 56.400 0.021 0.000 0.814 219 E CB 1.495 31.180 29.700 -0.024 0.000 1.382 219 E HN -0.117 nan 8.360 nan 0.000 0.459 220 Q N 1.367 121.191 119.800 0.040 0.000 2.492 220 Q HA 0.149 4.490 4.340 0.002 0.000 0.238 220 Q C -1.602 174.369 176.000 -0.050 0.000 1.045 220 Q CA -1.052 54.778 55.803 0.045 0.000 0.934 220 Q CB 0.286 29.069 28.738 0.074 0.000 1.276 220 Q HN 0.322 nan 8.270 nan 0.000 0.521 221 P HA 0.048 nan 4.420 nan 0.000 0.275 221 P C 0.463 177.820 177.300 0.094 0.000 1.310 221 P CA 0.265 63.318 63.100 -0.079 0.000 0.904 221 P CB 0.239 31.687 31.700 -0.421 0.000 1.381 222 Y N 1.239 121.660 120.300 0.202 0.000 2.207 222 Y HA -0.129 4.422 4.550 0.002 0.000 0.287 222 Y C 2.338 178.338 175.900 0.167 0.000 1.156 222 Y CA 1.240 59.502 58.100 0.269 0.000 1.182 222 Y CB -1.296 37.326 38.460 0.269 0.000 0.979 222 Y HN -0.137 nan 8.280 nan 0.000 0.521 223 L N -0.218 121.178 121.223 0.289 0.000 2.549 223 L HA -0.206 4.135 4.340 0.002 0.000 0.230 223 L C 1.970 178.911 176.870 0.120 0.000 1.162 223 L CA 0.995 55.944 54.840 0.181 0.000 0.834 223 L CB -0.512 41.632 42.059 0.140 0.000 0.947 223 L HN 0.311 nan 8.230 nan 0.000 0.452 224 E N 0.492 120.764 120.200 0.121 0.000 2.153 224 E HA -0.204 4.147 4.350 0.002 0.000 0.194 224 E C 2.244 178.849 176.600 0.009 0.000 0.988 224 E CA 0.996 57.443 56.400 0.079 0.000 0.811 224 E CB -0.014 29.745 29.700 0.098 0.000 0.746 224 E HN 0.550 nan 8.360 nan 0.000 0.466 225 I N 1.418 121.971 120.570 -0.028 0.000 2.252 225 I HA -0.275 3.897 4.170 0.002 0.000 0.245 225 I C 1.687 177.536 176.117 -0.447 0.000 1.102 225 I CA 1.023 62.148 61.300 -0.292 0.000 1.385 225 I CB -0.275 37.606 38.000 -0.199 0.000 1.064 225 I HN 0.074 nan 8.210 nan 0.000 0.414 226 N N 0.536 119.171 118.700 -0.109 0.000 2.120 226 N HA -0.155 4.586 4.740 0.002 0.000 0.188 226 N C 1.917 177.438 175.510 0.019 0.000 1.024 226 N CA 1.514 54.581 53.050 0.028 0.000 0.852 226 N CB -0.412 38.149 38.487 0.124 0.000 1.003 226 N HN 0.146 nan 8.380 nan 0.000 0.424 227 S N -0.208 115.502 115.700 0.018 0.000 2.383 227 S HA -0.165 4.306 4.470 0.002 0.000 0.229 227 S C 1.674 176.295 174.600 0.035 0.000 1.030 227 S CA 0.810 59.032 58.200 0.037 0.000 1.002 227 S CB -0.454 62.774 63.200 0.047 0.000 0.829 227 S HN 0.446 nan 8.310 nan 0.000 0.467 228 Y N 1.636 121.844 120.300 -0.155 0.000 2.145 228 Y HA -0.162 4.389 4.550 0.002 0.000 0.286 228 Y C 1.713 177.600 175.900 -0.021 0.000 1.145 228 Y CA 1.377 59.389 58.100 -0.146 0.000 1.148 228 Y CB -0.518 37.773 38.460 -0.282 0.000 0.981 228 Y HN 0.187 nan 8.280 nan 0.000 0.507 229 F N 0.277 120.228 119.950 0.000 0.000 2.293 229 F HA -0.085 4.443 4.527 0.002 0.000 0.300 229 F C 2.374 178.117 175.800 -0.095 0.000 1.086 229 F CA 1.173 59.118 58.000 -0.092 0.000 1.375 229 F CB -1.022 37.991 39.000 0.022 0.000 1.045 229 F HN 0.004 nan 8.300 nan 0.000 0.516 230 R N 0.042 120.611 120.500 0.114 0.000 2.092 230 R HA -0.079 4.262 4.340 0.002 0.000 0.231 230 R C 2.143 178.439 176.300 -0.007 0.000 1.119 230 R CA 1.171 57.304 56.100 0.056 0.000 0.970 230 R CB -0.246 30.083 30.300 0.049 0.000 0.864 230 R HN 0.225 nan 8.270 nan 0.000 0.440 231 R N -0.134 120.331 120.500 -0.059 0.000 2.240 231 R HA 0.099 4.440 4.340 0.002 0.000 0.203 231 R C 0.017 176.229 176.300 -0.146 0.000 1.011 231 R CA 0.499 56.543 56.100 -0.094 0.000 1.007 231 R CB 0.255 30.499 30.300 -0.093 0.000 0.911 231 R HN 0.192 nan 8.270 nan 0.000 0.468 232 N N 0.392 118.965 118.700 -0.212 0.000 2.716 232 N HA 0.029 4.770 4.740 0.002 0.000 0.253 232 N C -0.191 175.251 175.510 -0.113 0.000 1.170 232 N CA -0.015 52.909 53.050 -0.211 0.000 0.807 232 N CB 1.902 40.142 38.487 -0.412 0.000 1.183 232 N HN 0.040 nan 8.380 nan 0.000 0.524 233 S N -0.847 114.815 115.700 -0.063 0.000 2.515 233 S HA -0.120 4.351 4.470 0.002 0.000 0.231 233 S C 0.618 175.191 174.600 -0.045 0.000 0.987 233 S CA 0.206 58.383 58.200 -0.037 0.000 0.936 233 S CB -0.114 63.072 63.200 -0.023 0.000 0.766 233 S HN 0.461 nan 8.310 nan 0.000 0.528 234 D N 3.332 123.704 120.400 -0.047 0.000 2.472 234 D HA 0.139 4.780 4.640 0.002 0.000 0.248 234 D C -1.534 174.735 176.300 -0.052 0.000 1.174 234 D CA -1.776 52.201 54.000 -0.038 0.000 0.883 234 D CB 0.958 41.742 40.800 -0.026 0.000 1.149 234 D HN 0.039 nan 8.370 nan 0.000 0.488 235 P HA -0.181 nan 4.420 nan 0.000 0.216 235 P C 1.010 178.276 177.300 -0.057 0.000 1.150 235 P CA 1.348 64.409 63.100 -0.065 0.000 0.843 235 P CB 0.173 31.848 31.700 -0.042 0.000 0.787 236 K N -0.680 119.702 120.400 -0.029 0.000 2.209 236 K HA -0.044 4.277 4.320 0.002 0.000 0.204 236 K C 1.947 178.546 176.600 -0.001 0.000 1.048 236 K CA 1.011 57.292 56.287 -0.010 0.000 0.940 236 K CB -1.028 31.472 32.500 0.000 0.000 0.729 236 K HN 0.146 nan 8.250 nan 0.000 0.451 237 V N 1.689 121.601 119.914 -0.004 0.000 2.358 237 V HA -0.218 3.903 4.120 0.002 0.000 0.246 237 V C 2.487 178.603 176.094 0.035 0.000 1.047 237 V CA 1.835 64.165 62.300 0.051 0.000 1.035 237 V CB -0.372 31.485 31.823 0.058 0.000 0.658 237 V HN 0.416 nan 8.190 nan 0.000 0.452 238 E N 0.217 120.317 120.200 -0.165 0.000 2.077 238 E HA -0.285 4.066 4.350 0.002 0.000 0.193 238 E C 2.239 178.763 176.600 -0.127 0.000 0.989 238 E CA 1.669 57.770 56.400 -0.498 0.000 0.800 238 E CB -0.140 29.112 29.700 -0.747 0.000 0.746 238 E HN 0.698 nan 8.360 nan 0.000 0.452 239 E N 0.249 120.439 120.200 -0.016 0.000 2.051 239 E HA -0.271 4.080 4.350 0.002 0.000 0.192 239 E C 2.029 178.683 176.600 0.090 0.000 0.991 239 E CA 1.422 57.868 56.400 0.077 0.000 0.799 239 E CB 0.004 29.724 29.700 0.033 0.000 0.748 239 E HN -0.029 nan 8.360 nan 0.000 0.449 240 K N 0.653 121.085 120.400 0.053 0.000 2.057 240 K HA -0.093 4.228 4.320 0.002 0.000 0.207 240 K C 1.770 178.391 176.600 0.036 0.000 1.049 240 K CA 1.505 57.822 56.287 0.050 0.000 0.931 240 K CB -0.535 31.994 32.500 0.048 0.000 0.714 240 K HN 0.189 nan 8.250 nan 0.000 0.440 241 A N -0.234 122.602 122.820 0.027 0.000 1.883 241 A HA -0.112 4.209 4.320 0.002 0.000 0.217 241 A C 2.190 179.685 177.584 -0.148 0.000 1.186 241 A CA 1.628 53.621 52.037 -0.074 0.000 0.624 241 A CB -0.962 18.070 19.000 0.054 0.000 0.822 241 A HN 0.397 nan 8.150 nan 0.000 0.444 242 F N -0.311 119.678 119.950 0.064 0.000 2.293 242 F HA -0.096 4.432 4.527 0.002 0.000 0.300 242 F C 2.371 178.164 175.800 -0.012 0.000 1.086 242 F CA 1.267 59.279 58.000 0.020 0.000 1.375 242 F CB 0.015 39.043 39.000 0.046 0.000 1.045 242 F HN 0.398 nan 8.300 nan 0.000 0.516 243 E N 0.135 120.434 120.200 0.165 0.000 2.047 243 E HA -0.178 4.173 4.350 0.002 0.000 0.191 243 E C 1.999 178.693 176.600 0.158 0.000 0.987 243 E CA 1.803 58.274 56.400 0.119 0.000 0.799 243 E CB -0.065 29.698 29.700 0.105 0.000 0.752 243 E HN 0.220 nan 8.360 nan 0.000 0.449 244 T N 1.681 116.286 114.554 0.084 0.000 2.674 244 T HA -0.139 4.212 4.350 0.002 0.000 0.265 244 T C 1.898 176.679 174.700 0.134 0.000 1.039 244 T CA 1.308 63.449 62.100 0.069 0.000 1.150 244 T CB -0.251 68.520 68.868 -0.162 0.000 0.864 244 T HN 0.167 nan 8.240 nan 0.000 0.427 245 L N 1.748 122.906 121.223 -0.109 0.000 2.127 245 L HA -0.142 4.199 4.340 0.002 0.000 0.211 245 L C 2.894 179.884 176.870 0.200 0.000 1.089 245 L CA 1.447 56.180 54.840 -0.179 0.000 0.757 245 L CB -0.939 40.739 42.059 -0.636 0.000 0.899 245 L HN 0.414 nan 8.230 nan 0.000 0.434 246 S N -0.812 114.975 115.700 0.146 0.000 2.400 246 S HA -0.235 4.236 4.470 0.002 0.000 0.232 246 S C 1.815 176.454 174.600 0.064 0.000 1.025 246 S CA 1.033 59.271 58.200 0.064 0.000 0.993 246 S CB -0.778 62.343 63.200 -0.132 0.000 0.808 246 S HN 0.449 nan 8.310 nan 0.000 0.478 247 Y N 0.532 120.871 120.300 0.065 0.000 2.571 247 Y HA 0.198 4.750 4.550 0.002 0.000 0.294 247 Y C 1.177 177.058 175.900 -0.031 0.000 1.141 247 Y CA 0.538 58.610 58.100 -0.047 0.000 1.308 247 Y CB -0.305 37.652 38.460 -0.838 0.000 1.002 247 Y HN 0.343 nan 8.280 nan 0.000 0.551 248 F N -1.892 118.437 119.950 0.631 0.000 2.706 248 F HA 0.153 4.681 4.527 0.002 0.000 0.313 248 F C 0.604 176.739 175.800 0.559 0.000 1.096 248 F CA -0.756 57.626 58.000 0.636 0.000 1.219 248 F CB 0.247 39.507 39.000 0.434 0.000 1.051 248 F HN -0.234 nan 8.300 nan 0.000 0.568 249 D N 1.976 122.731 120.400 0.593 0.000 2.417 249 D HA 0.040 4.681 4.640 0.002 0.000 0.250 249 D C 1.434 177.798 176.300 0.107 0.000 1.166 249 D CA 0.328 54.542 54.000 0.357 0.000 0.881 249 D CB 1.091 42.060 40.800 0.282 0.000 1.164 249 D HN 0.181 nan 8.370 nan 0.000 0.467 250 L N 4.533 125.756 121.223 -0.001 0.000 2.187 250 L HA -0.194 4.147 4.340 0.002 0.000 0.213 250 L C 2.299 179.075 176.870 -0.157 0.000 1.100 250 L CA 0.858 55.656 54.840 -0.071 0.000 0.765 250 L CB -0.474 41.539 42.059 -0.076 0.000 0.904 250 L HN 0.626 nan 8.230 nan 0.000 0.437 251 I N -3.011 117.430 120.570 -0.216 0.000 2.756 251 I HA -0.165 4.006 4.170 0.002 0.000 0.262 251 I C 1.719 177.471 176.117 -0.608 0.000 1.225 251 I CA 1.286 62.324 61.300 -0.437 0.000 1.472 251 I CB -0.347 37.360 38.000 -0.487 0.000 1.094 251 I HN 0.220 nan 8.210 nan 0.000 0.454 252 N N 1.011 119.436 118.700 -0.458 0.000 2.388 252 N HA 0.190 4.931 4.740 0.002 0.000 0.176 252 N C 1.731 176.869 175.510 -0.620 0.000 1.062 252 N CA 0.746 53.401 53.050 -0.658 0.000 0.895 252 N CB 0.360 38.347 38.487 -0.833 0.000 1.018 252 N HN 0.406 nan 8.380 nan 0.000 0.456 253 L N 0.337 121.358 121.223 -0.336 0.000 2.354 253 L HA 0.247 4.588 4.340 0.002 0.000 0.212 253 L C 2.224 178.938 176.870 -0.261 0.000 1.091 253 L CA 0.185 54.825 54.840 -0.333 0.000 0.828 253 L CB -0.164 41.794 42.059 -0.168 0.000 0.973 253 L HN -0.009 nan 8.230 nan 0.000 0.461 254 A N 0.645 123.345 122.820 -0.200 0.000 1.917 254 A HA -0.222 4.099 4.320 0.002 0.000 0.219 254 A C 2.328 179.870 177.584 -0.069 0.000 1.182 254 A CA 1.934 53.907 52.037 -0.107 0.000 0.633 254 A CB -1.331 17.626 19.000 -0.072 0.000 0.819 254 A HN 0.439 nan 8.150 nan 0.000 0.448 255 G N -2.237 106.489 108.800 -0.124 0.000 2.479 255 G HA2 -0.216 3.745 3.960 0.002 0.000 0.220 255 G HA3 -0.216 3.745 3.960 0.002 0.000 0.220 255 G C 1.106 176.091 174.900 0.141 0.000 1.115 255 G CA 0.881 45.960 45.100 -0.036 0.000 0.757 255 G HN 0.631 nan 8.290 nan 0.000 0.560 256 W N 0.316 121.604 121.300 -0.019 0.000 3.003 256 W HA 0.342 5.003 4.660 0.002 0.000 0.257 256 W C 0.494 176.988 176.519 -0.043 0.000 1.308 256 W CA -1.125 56.206 57.345 -0.022 0.000 1.529 256 W CB -0.611 28.835 29.460 -0.024 0.000 1.115 256 W HN -0.180 nan 8.180 nan 0.000 0.659 257 V N 3.145 123.151 119.914 0.153 0.000 2.479 257 V HA 0.001 4.122 4.120 0.002 0.000 0.281 257 V C 1.125 177.247 176.094 0.046 0.000 1.031 257 V CA 0.380 62.720 62.300 0.066 0.000 1.038 257 V CB 0.957 32.791 31.823 0.019 0.000 0.981 257 V HN -0.131 nan 8.190 nan 0.000 0.478 258 K N 2.645 123.063 120.400 0.030 0.000 2.380 258 K HA 0.222 4.543 4.320 0.002 0.000 0.198 258 K C 0.505 177.109 176.600 0.008 0.000 1.070 258 K CA 0.027 56.324 56.287 0.018 0.000 1.040 258 K CB 0.527 33.033 32.500 0.011 0.000 0.903 258 K HN 0.663 nan 8.250 nan 0.000 0.549 259 Q N 1.024 120.827 119.800 0.005 0.000 2.306 259 Q HA 0.236 4.577 4.340 0.002 0.000 0.241 259 Q C -2.500 173.505 176.000 0.008 0.000 0.948 259 Q CA -1.838 53.963 55.803 -0.002 0.000 0.886 259 Q CB 0.091 28.827 28.738 -0.004 0.000 1.227 259 Q HN -0.135 nan 8.270 nan 0.000 0.457 260 P HA 0.044 nan 4.420 nan 0.000 0.268 260 P C -1.025 176.363 177.300 0.147 0.000 1.204 260 P CA 0.210 63.335 63.100 0.042 0.000 0.768 260 P CB 0.770 32.388 31.700 -0.136 0.000 0.842 261 T N 3.689 118.311 114.554 0.113 0.000 2.861 261 T HA 0.549 4.900 4.350 0.002 0.000 0.287 261 T C -0.995 173.622 174.700 -0.140 0.000 1.003 261 T CA -0.384 61.719 62.100 0.005 0.000 0.977 261 T CB 0.887 69.762 68.868 0.012 0.000 0.996 261 T HN 0.107 nan 8.240 nan 0.000 0.448 262 L N 3.664 124.654 121.223 -0.389 0.000 2.356 262 L HA 0.761 5.102 4.340 0.002 0.000 0.277 262 L C -1.098 175.687 176.870 -0.142 0.000 0.996 262 L CA -0.406 54.190 54.840 -0.406 0.000 0.822 262 L CB 1.196 42.679 42.059 -0.959 0.000 1.256 262 L HN 0.710 nan 8.230 nan 0.000 0.413 263 M N 3.563 123.097 119.600 -0.110 0.000 2.690 263 M HA 0.885 5.366 4.480 0.002 0.000 0.302 263 M C -0.842 175.200 176.300 -0.430 0.000 1.234 263 M CA -0.663 54.517 55.300 -0.199 0.000 0.853 263 M CB 2.407 34.876 32.600 -0.220 0.000 1.748 263 M HN 0.711 nan 8.290 nan 0.000 0.469 264 A N 1.663 124.092 122.820 -0.653 0.000 2.498 264 A HA 0.952 5.273 4.320 0.002 0.000 0.298 264 A C -1.850 175.526 177.584 -0.346 0.000 1.075 264 A CA -0.555 50.998 52.037 -0.806 0.000 0.714 264 A CB 1.761 19.630 19.000 -1.885 0.000 1.299 264 A HN 0.729 nan 8.150 nan 0.000 0.407 265 I N 0.271 120.753 120.570 -0.147 0.000 2.722 265 I HA 0.638 4.810 4.170 0.002 0.000 0.292 265 I C -0.009 176.205 176.117 0.162 0.000 1.267 265 I CA -0.020 61.307 61.300 0.045 0.000 1.036 265 I CB 2.054 40.014 38.000 -0.065 0.000 1.281 265 I HN 0.921 nan 8.210 nan 0.000 0.423 266 G N 6.586 115.520 108.800 0.223 0.000 2.343 266 G HA2 0.473 4.434 3.960 0.002 0.000 0.319 266 G HA3 0.473 4.434 3.960 0.002 0.000 0.319 266 G C 0.478 175.504 174.900 0.210 0.000 1.126 266 G CA -0.556 44.697 45.100 0.255 0.000 0.889 266 G HN 0.738 nan 8.290 nan 0.000 0.457 267 L N 2.384 123.712 121.223 0.175 0.000 2.549 267 L HA 0.042 4.383 4.340 0.002 0.000 0.229 267 L C 1.852 178.844 176.870 0.203 0.000 1.158 267 L CA 0.888 55.816 54.840 0.147 0.000 0.842 267 L CB -0.235 41.857 42.059 0.056 0.000 0.952 267 L HN 0.751 nan 8.230 nan 0.000 0.452 268 I N -4.460 116.233 120.570 0.204 0.000 3.877 268 I HA 0.244 4.415 4.170 0.002 0.000 0.332 268 I C 0.179 176.397 176.117 0.169 0.000 1.525 268 I CA -0.502 60.928 61.300 0.216 0.000 1.146 268 I CB 0.062 38.128 38.000 0.110 0.000 1.137 268 I HN -0.115 nan 8.210 nan 0.000 0.424 269 D N 3.032 123.568 120.400 0.227 0.000 2.358 269 D HA 0.058 4.699 4.640 0.002 0.000 0.258 269 D C 0.473 176.867 176.300 0.156 0.000 1.223 269 D CA 0.324 54.419 54.000 0.158 0.000 0.886 269 D CB 1.199 42.102 40.800 0.171 0.000 1.120 269 D HN 0.385 nan 8.370 nan 0.000 0.482 270 K N 3.176 123.553 120.400 -0.039 0.000 2.353 270 K HA 0.174 4.495 4.320 0.002 0.000 0.195 270 K C 1.462 178.044 176.600 -0.031 0.000 1.031 270 K CA -0.037 56.157 56.287 -0.155 0.000 1.079 270 K CB 0.878 33.163 32.500 -0.359 0.000 0.857 270 K HN 0.438 nan 8.250 nan 0.000 0.535 271 I N 0.651 121.167 120.570 -0.090 0.000 2.512 271 I HA -0.094 4.077 4.170 0.002 0.000 0.247 271 I C 0.711 176.820 176.117 -0.013 0.000 1.094 271 I CA 0.811 61.988 61.300 -0.205 0.000 1.427 271 I CB 0.494 38.067 38.000 -0.713 0.000 1.149 271 I HN -0.001 nan 8.210 nan 0.000 0.438 272 T N -0.134 114.434 114.554 0.023 0.000 3.154 272 T HA 0.424 4.775 4.350 0.002 0.000 0.381 272 T C -2.568 172.317 174.700 0.309 0.000 1.368 272 T CA -2.085 60.199 62.100 0.307 0.000 1.155 272 T CB 0.444 69.525 68.868 0.355 0.000 1.120 272 T HN -0.200 nan 8.240 nan 0.000 0.570 273 P HA 0.066 nan 4.420 nan 0.000 0.263 273 P C -1.724 175.712 177.300 0.226 0.000 1.175 273 P CA -0.915 62.370 63.100 0.307 0.000 0.761 273 P CB 0.237 32.081 31.700 0.239 0.000 0.794 274 P HA -0.280 nan 4.420 nan 0.000 0.216 274 P C 1.509 178.993 177.300 0.307 0.000 1.154 274 P CA 2.138 65.389 63.100 0.252 0.000 0.865 274 P CB -0.329 31.474 31.700 0.172 0.000 0.789 275 S N -1.102 114.659 115.700 0.102 0.000 2.383 275 S HA -0.214 4.257 4.470 0.002 0.000 0.229 275 S C 1.996 176.787 174.600 0.318 0.000 1.030 275 S CA 2.157 60.425 58.200 0.112 0.000 1.002 275 S CB -2.235 60.831 63.200 -0.224 0.000 0.829 275 S HN 0.340 nan 8.310 nan 0.000 0.467 276 T N 0.049 114.733 114.554 0.216 0.000 2.867 276 T HA 0.055 4.406 4.350 0.002 0.000 0.268 276 T C 1.762 176.584 174.700 0.204 0.000 1.057 276 T CA 1.047 63.262 62.100 0.193 0.000 1.136 276 T CB -0.815 68.114 68.868 0.101 0.000 0.874 276 T HN 0.272 nan 8.240 nan 0.000 0.466 277 V N 0.049 120.101 119.914 0.229 0.000 2.488 277 V HA 0.084 4.205 4.120 0.002 0.000 0.246 277 V C 2.299 178.479 176.094 0.144 0.000 1.046 277 V CA 1.102 63.496 62.300 0.157 0.000 1.053 277 V CB -0.926 30.967 31.823 0.117 0.000 0.679 277 V HN 0.350 nan 8.190 nan 0.000 0.458 278 F N 1.033 121.065 119.950 0.136 0.000 2.171 278 F HA -0.117 4.412 4.527 0.002 0.000 0.300 278 F C 2.443 178.342 175.800 0.165 0.000 1.090 278 F CA 1.374 59.473 58.000 0.166 0.000 1.293 278 F CB -0.647 38.448 39.000 0.158 0.000 1.013 278 F HN 0.087 nan 8.300 nan 0.000 0.486 279 A N -0.006 123.008 122.820 0.324 0.000 1.883 279 A HA -0.156 4.165 4.320 0.002 0.000 0.217 279 A C 2.417 180.087 177.584 0.143 0.000 1.186 279 A CA 1.947 54.054 52.037 0.116 0.000 0.624 279 A CB -1.339 17.693 19.000 0.055 0.000 0.822 279 A HN 0.323 nan 8.150 nan 0.000 0.444 280 A N -1.536 121.357 122.820 0.122 0.000 1.877 280 A HA -0.100 4.221 4.320 0.002 0.000 0.216 280 A C 2.176 179.818 177.584 0.097 0.000 1.186 280 A CA 1.702 53.785 52.037 0.077 0.000 0.620 280 A CB -0.912 18.113 19.000 0.042 0.000 0.822 280 A HN 0.764 nan 8.150 nan 0.000 0.443 281 Y N 1.531 121.816 120.300 -0.025 0.000 2.165 281 Y HA -0.210 4.341 4.550 0.002 0.000 0.286 281 Y C 1.846 177.725 175.900 -0.034 0.000 1.155 281 Y CA 2.128 60.192 58.100 -0.061 0.000 1.164 281 Y CB -0.271 38.100 38.460 -0.149 0.000 0.978 281 Y HN 0.318 nan 8.280 nan 0.000 0.513 282 N N -0.765 117.896 118.700 -0.066 0.000 2.550 282 N HA -0.137 4.604 4.740 0.002 0.000 0.186 282 N C 0.989 176.312 175.510 -0.311 0.000 1.110 282 N CA 0.934 53.851 53.050 -0.221 0.000 0.912 282 N CB -0.372 38.056 38.487 -0.099 0.000 0.968 282 N HN 0.554 nan 8.380 nan 0.000 0.448 283 H N -0.362 118.599 119.070 -0.181 0.000 2.551 283 H HA 0.246 4.803 4.556 0.002 0.000 0.271 283 H C 0.230 175.455 175.328 -0.172 0.000 0.984 283 H CA -0.124 55.821 56.048 -0.172 0.000 1.164 283 H CB 0.870 30.532 29.762 -0.166 0.000 1.437 283 H HN 0.082 nan 8.280 nan 0.000 0.550 284 L N 1.725 122.871 121.223 -0.129 0.000 2.349 284 L HA 0.146 4.487 4.340 0.002 0.000 0.275 284 L C 0.186 176.967 176.870 -0.149 0.000 1.115 284 L CA 0.188 54.948 54.840 -0.132 0.000 0.820 284 L CB 0.949 42.905 42.059 -0.172 0.000 1.135 284 L HN 0.053 nan 8.230 nan 0.000 0.445 285 E N 2.484 122.637 120.200 -0.079 0.000 2.683 285 E HA 0.361 4.712 4.350 0.002 0.000 0.224 285 E C -0.667 175.912 176.600 -0.035 0.000 1.046 285 E CA -0.188 56.174 56.400 -0.063 0.000 0.811 285 E CB 1.621 31.303 29.700 -0.030 0.000 1.296 285 E HN 0.554 nan 8.360 nan 0.000 0.421 286 T N 0.477 115.005 114.554 -0.044 0.000 2.663 286 T HA 0.028 4.379 4.350 0.002 0.000 0.305 286 T C -1.745 172.955 174.700 -0.001 0.000 1.660 286 T CA -0.807 61.286 62.100 -0.013 0.000 0.976 286 T CB 1.353 70.219 68.868 -0.002 0.000 1.705 286 T HN 0.265 nan 8.240 nan 0.000 0.494 287 D N 1.649 122.065 120.400 0.027 0.000 2.349 287 D HA 0.338 4.979 4.640 0.002 0.000 0.266 287 D C -0.035 176.315 176.300 0.085 0.000 1.293 287 D CA 0.403 54.439 54.000 0.061 0.000 0.926 287 D CB 0.035 40.882 40.800 0.078 0.000 1.090 287 D HN 0.634 nan 8.370 nan 0.000 0.502 288 K N 1.635 122.091 120.400 0.093 0.000 2.466 288 K HA 0.751 5.072 4.320 0.002 0.000 0.260 288 K C -1.412 175.321 176.600 0.223 0.000 1.011 288 K CA -1.108 55.268 56.287 0.149 0.000 0.871 288 K CB 2.005 34.570 32.500 0.109 0.000 1.404 288 K HN 0.131 nan 8.250 nan 0.000 0.450 289 D N 0.407 120.958 120.400 0.252 0.000 2.878 289 D HA 0.284 4.925 4.640 0.002 0.000 0.211 289 D C -2.206 174.009 176.300 -0.142 0.000 1.271 289 D CA -0.543 53.527 54.000 0.116 0.000 0.845 289 D CB 1.845 42.690 40.800 0.076 0.000 1.679 289 D HN 0.479 nan 8.370 nan 0.000 0.536 290 L N 3.203 124.146 121.223 -0.467 0.000 2.319 290 L HA 0.553 4.894 4.340 0.002 0.000 0.281 290 L C -0.974 175.618 176.870 -0.463 0.000 1.005 290 L CA -0.484 53.917 54.840 -0.732 0.000 0.828 290 L CB 1.117 42.274 42.059 -1.504 0.000 1.227 290 L HN 0.184 nan 8.230 nan 0.000 0.415 291 K N 4.787 124.963 120.400 -0.374 0.000 2.248 291 K HA 0.451 4.772 4.320 0.002 0.000 0.281 291 K C -0.988 175.257 176.600 -0.590 0.000 1.054 291 K CA -0.412 55.641 56.287 -0.390 0.000 0.903 291 K CB 1.708 34.141 32.500 -0.112 0.000 1.077 291 K HN 0.420 nan 8.250 nan 0.000 0.474 292 V N 4.698 124.240 119.914 -0.620 0.000 2.398 292 V HA 0.269 4.390 4.120 0.002 0.000 0.286 292 V C -0.872 174.834 176.094 -0.646 0.000 1.026 292 V CA -0.825 61.203 62.300 -0.453 0.000 0.868 292 V CB 0.481 32.204 31.823 -0.166 0.000 0.982 292 V HN 0.507 nan 8.190 nan 0.000 0.443 293 Y N 4.261 124.547 120.300 -0.023 0.000 2.575 293 Y HA 0.433 4.984 4.550 0.002 0.000 0.326 293 Y C 1.136 177.085 175.900 0.081 0.000 0.979 293 Y CA -0.889 57.236 58.100 0.042 0.000 1.286 293 Y CB 1.162 39.621 38.460 -0.001 0.000 1.093 293 Y HN 0.617 nan 8.280 nan 0.000 0.501 294 R N 1.460 121.984 120.500 0.039 0.000 2.113 294 R HA -0.222 4.119 4.340 0.002 0.000 0.244 294 R C 0.370 176.510 176.300 -0.267 0.000 1.142 294 R CA 2.095 58.063 56.100 -0.220 0.000 0.953 294 R CB -0.534 29.433 30.300 -0.555 0.000 0.860 294 R HN 0.682 nan 8.270 nan 0.000 0.438 295 Y N -1.264 119.198 120.300 0.270 0.000 2.461 295 Y HA 0.290 4.841 4.550 0.002 0.000 0.277 295 Y C -0.277 175.598 175.900 -0.042 0.000 1.182 295 Y CA -0.468 57.702 58.100 0.115 0.000 1.276 295 Y CB 0.073 38.558 38.460 0.042 0.000 1.087 295 Y HN -0.121 nan 8.280 nan 0.000 0.519 296 F N -0.980 119.073 119.950 0.172 0.000 2.556 296 F HA 0.708 5.236 4.527 0.002 0.000 0.327 296 F C 0.930 176.780 175.800 0.083 0.000 1.059 296 F CA -1.249 56.821 58.000 0.117 0.000 0.953 296 F CB 1.247 40.293 39.000 0.077 0.000 1.227 296 F HN -0.123 nan 8.300 nan 0.000 0.478 297 G N -1.059 107.863 108.800 0.203 0.000 3.175 297 G HA2 0.165 4.126 3.960 0.002 0.000 0.153 297 G HA3 0.165 4.126 3.960 0.002 0.000 0.153 297 G C -1.296 173.609 174.900 0.008 0.000 1.216 297 G CA -0.417 44.749 45.100 0.111 0.000 0.943 297 G HN 0.587 nan 8.290 nan 0.000 0.611 298 H N 1.398 120.361 119.070 -0.178 0.000 3.092 298 H HA 0.388 4.945 4.556 0.002 0.000 0.263 298 H C 0.263 175.453 175.328 -0.229 0.000 1.611 298 H CA 0.342 56.134 56.048 -0.427 0.000 1.457 298 H CB -0.642 28.957 29.762 -0.272 0.000 1.731 298 H HN 0.554 nan 8.280 nan 0.000 0.532 299 E N 1.995 122.052 120.200 -0.239 0.000 2.442 299 E HA 0.076 4.427 4.350 0.002 0.000 0.278 299 E C -1.242 175.507 176.600 0.248 0.000 1.082 299 E CA -1.143 55.299 56.400 0.070 0.000 0.861 299 E CB 0.498 30.297 29.700 0.165 0.000 1.462 299 E HN 0.182 nan 8.360 nan 0.000 0.458 300 F N 1.910 121.948 119.950 0.147 0.000 2.541 300 F HA 0.350 4.878 4.527 0.002 0.000 0.378 300 F C -0.386 175.469 175.800 0.093 0.000 1.068 300 F CA -0.105 57.973 58.000 0.131 0.000 1.199 300 F CB 0.299 39.354 39.000 0.092 0.000 1.091 300 F HN 0.292 nan 8.300 nan 0.000 0.555 301 I N 9.983 130.152 120.570 -0.669 0.000 2.337 301 I HA 0.183 4.354 4.170 0.002 0.000 0.285 301 I C -1.710 173.737 176.117 -1.117 0.000 1.041 301 I CA -1.836 58.903 61.300 -0.936 0.000 1.199 301 I CB 1.202 38.624 38.000 -0.963 0.000 1.370 301 I HN 0.506 nan 8.210 nan 0.000 0.470 302 P HA -0.284 nan 4.420 nan 0.000 0.215 302 P C 1.608 178.671 177.300 -0.395 0.000 1.163 302 P CA 1.666 64.432 63.100 -0.558 0.000 0.894 302 P CB 0.317 31.928 31.700 -0.147 0.000 0.791 303 A N -1.604 120.979 122.820 -0.396 0.000 1.940 303 A HA -0.220 4.101 4.320 0.002 0.000 0.219 303 A C 2.106 179.599 177.584 -0.151 0.000 1.176 303 A CA 1.525 53.441 52.037 -0.201 0.000 0.631 303 A CB -1.816 17.131 19.000 -0.088 0.000 0.814 303 A HN 0.167 nan 8.150 nan 0.000 0.446 304 F N 0.278 119.902 119.950 -0.544 0.000 2.325 304 F HA -0.055 4.473 4.527 0.002 0.000 0.299 304 F C 2.230 177.904 175.800 -0.209 0.000 1.090 304 F CA 1.687 59.491 58.000 -0.326 0.000 1.392 304 F CB -0.303 38.411 39.000 -0.476 0.000 1.053 304 F HN 0.292 nan 8.300 nan 0.000 0.521 305 Q N 0.107 119.707 119.800 -0.333 0.000 2.124 305 Q HA -0.145 4.197 4.340 0.002 0.000 0.202 305 Q C 2.045 177.934 176.000 -0.186 0.000 0.977 305 Q CA 2.531 58.185 55.803 -0.248 0.000 0.850 305 Q CB -0.727 27.945 28.738 -0.110 0.000 0.901 305 Q HN 0.364 nan 8.270 nan 0.000 0.429 306 T N 0.786 115.259 114.554 -0.135 0.000 2.777 306 T HA -0.099 4.252 4.350 0.002 0.000 0.266 306 T C 1.365 176.022 174.700 -0.071 0.000 1.040 306 T CA 1.250 63.316 62.100 -0.057 0.000 1.141 306 T CB -0.153 68.705 68.868 -0.016 0.000 0.868 306 T HN 0.297 nan 8.240 nan 0.000 0.444 307 E N 1.349 121.466 120.200 -0.138 0.000 2.077 307 E HA -0.126 4.225 4.350 0.002 0.000 0.193 307 E C 2.184 178.670 176.600 -0.190 0.000 0.989 307 E CA 1.019 57.345 56.400 -0.124 0.000 0.800 307 E CB -0.274 29.362 29.700 -0.106 0.000 0.746 307 E HN 0.497 nan 8.360 nan 0.000 0.452 308 K N 0.900 121.024 120.400 -0.459 0.000 2.009 308 K HA -0.139 4.182 4.320 0.002 0.000 0.210 308 K C 2.386 178.992 176.600 0.010 0.000 1.049 308 K CA 1.109 57.194 56.287 -0.337 0.000 0.929 308 K CB -0.195 32.030 32.500 -0.459 0.000 0.714 308 K HN 0.030 nan 8.250 nan 0.000 0.440 309 L N 0.565 121.808 121.223 0.033 0.000 2.083 309 L HA -0.167 4.174 4.340 0.002 0.000 0.209 309 L C 2.744 179.712 176.870 0.162 0.000 1.083 309 L CA 1.323 56.247 54.840 0.141 0.000 0.752 309 L CB -0.488 41.632 42.059 0.102 0.000 0.899 309 L HN 0.294 nan 8.230 nan 0.000 0.433 310 S N -0.362 115.408 115.700 0.117 0.000 2.368 310 S HA -0.208 4.263 4.470 0.002 0.000 0.224 310 S C 1.979 176.667 174.600 0.146 0.000 1.029 310 S CA 1.121 59.390 58.200 0.115 0.000 0.988 310 S CB -0.319 62.934 63.200 0.088 0.000 0.838 310 S HN 0.408 nan 8.310 nan 0.000 0.462 311 F N 1.989 121.960 119.950 0.036 0.000 2.102 311 F HA 0.020 4.548 4.527 0.002 0.000 0.298 311 F C 1.830 177.728 175.800 0.163 0.000 1.105 311 F CA 1.522 59.584 58.000 0.103 0.000 1.239 311 F CB -0.321 38.724 39.000 0.075 0.000 0.991 311 F HN 0.181 nan 8.300 nan 0.000 0.474 312 L N -0.079 121.299 121.223 0.259 0.000 2.093 312 L HA -0.225 4.116 4.340 0.002 0.000 0.208 312 L C 2.598 179.566 176.870 0.163 0.000 1.085 312 L CA 1.653 56.574 54.840 0.135 0.000 0.755 312 L CB -0.894 41.182 42.059 0.029 0.000 0.904 312 L HN 0.287 nan 8.230 nan 0.000 0.435 313 Q N 0.607 120.525 119.800 0.197 0.000 2.050 313 Q HA -0.269 4.072 4.340 0.002 0.000 0.202 313 Q C 2.300 178.318 176.000 0.030 0.000 0.980 313 Q CA 1.822 57.728 55.803 0.172 0.000 0.840 313 Q CB 0.039 28.869 28.738 0.154 0.000 0.898 313 Q HN 0.323 nan 8.270 nan 0.000 0.424 314 K N -0.799 119.550 120.400 -0.084 0.000 2.057 314 K HA -0.200 4.121 4.320 0.002 0.000 0.207 314 K C 1.645 178.037 176.600 -0.346 0.000 1.049 314 K CA 1.583 57.720 56.287 -0.251 0.000 0.931 314 K CB -0.077 32.181 32.500 -0.404 0.000 0.714 314 K HN 0.417 nan 8.250 nan 0.000 0.440 315 H N -0.594 118.351 119.070 -0.208 0.000 2.547 315 H HA 0.103 4.660 4.556 0.002 0.000 0.272 315 H C 1.761 177.045 175.328 -0.073 0.000 0.971 315 H CA 0.880 56.808 56.048 -0.200 0.000 1.245 315 H CB 0.528 30.052 29.762 -0.396 0.000 1.440 315 H HN 0.216 nan 8.280 nan 0.000 0.540 316 L N -1.112 120.173 121.223 0.103 0.000 2.738 316 L HA 0.019 4.360 4.340 0.002 0.000 0.175 316 L C 2.094 179.055 176.870 0.152 0.000 1.125 316 L CA 0.034 54.969 54.840 0.159 0.000 0.857 316 L CB -0.132 42.082 42.059 0.258 0.000 1.300 316 L HN 0.004 nan 8.230 nan 0.000 0.499 317 L N 0.673 122.004 121.223 0.180 0.000 1.994 317 L HA -0.004 4.337 4.340 0.002 0.000 0.208 317 L C 1.070 177.958 176.870 0.031 0.000 1.071 317 L CA 1.753 56.628 54.840 0.059 0.000 0.745 317 L CB -0.193 41.876 42.059 0.017 0.000 0.892 317 L HN -0.001 nan 8.230 nan 0.000 0.431 318 L N 0.000 121.240 121.223 0.028 0.000 2.949 318 L HA 0.000 4.341 4.340 0.002 0.000 0.249 318 L CA 0.000 54.842 54.840 0.004 0.000 0.813 318 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502