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 1qna_1_B DATA FIRST_RESID 12 DATA SEQUENCE VDLSKHPSGI VPTLQNIVST VNLDCKLDLK AIALQARNAE YNPKRFAAVI DATA SEQUENCE MRIREPKTTA LIFASGKMVC TGAKSEDFSK MAARKYARIV QKLGFPAKFK DATA SEQUENCE DFKIQNIVGS CDVKFPIRLE GLAYSHAAFS SYEPELFPGL IYRMKVPKIV DATA SEQUENCE LLIFVSGKIV ITGAKMRDET YKAFENIYPV LSEFRK 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.106 176.094 0.020 0.000 1.182 12 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 12 V CB 0.000 31.785 31.823 -0.063 0.000 1.184 13 D N 3.916 124.358 120.400 0.070 0.000 2.416 13 D HA 0.256 4.896 4.640 -0.000 0.000 0.240 13 D C 1.164 177.517 176.300 0.087 0.000 1.250 13 D CA 0.074 54.120 54.000 0.077 0.000 0.967 13 D CB 0.748 41.596 40.800 0.080 0.000 1.059 13 D HN 0.521 nan 8.370 nan 0.000 0.512 14 L N 2.198 123.451 121.223 0.051 0.000 2.349 14 L HA -0.190 4.150 4.340 -0.000 0.000 0.220 14 L C 2.302 179.181 176.870 0.015 0.000 1.130 14 L CA 1.025 55.891 54.840 0.043 0.000 0.791 14 L CB -0.450 41.629 42.059 0.032 0.000 0.918 14 L HN 0.353 nan 8.230 nan 0.000 0.444 15 S N -0.734 114.964 115.700 -0.002 0.000 2.461 15 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 15 S C 1.764 176.323 174.600 -0.068 0.000 1.005 15 S CA 0.423 58.611 58.200 -0.022 0.000 0.942 15 S CB -0.029 63.163 63.200 -0.014 0.000 0.776 15 S HN 0.461 nan 8.310 nan 0.000 0.514 16 K N 0.166 120.485 120.400 -0.135 0.000 2.348 16 K HA 0.178 4.498 4.320 -0.000 0.000 0.194 16 K C -0.034 176.201 176.600 -0.608 0.000 1.052 16 K CA 0.389 56.465 56.287 -0.351 0.000 1.004 16 K CB 0.228 32.456 32.500 -0.454 0.000 0.873 16 K HN 0.468 nan 8.250 nan 0.000 0.523 17 H N 0.043 119.080 119.070 -0.056 0.000 2.380 17 H HA 0.177 4.733 4.556 -0.000 0.000 0.231 17 H C -2.383 172.930 175.328 -0.025 0.000 1.415 17 H CA -1.843 54.170 56.048 -0.059 0.000 1.433 17 H CB 1.208 30.890 29.762 -0.134 0.000 1.544 17 H HN -0.075 nan 8.280 nan 0.000 0.503 18 P HA -0.215 nan 4.420 nan 0.000 0.217 18 P C 1.911 179.256 177.300 0.074 0.000 1.151 18 P CA 1.821 64.954 63.100 0.055 0.000 0.849 18 P CB 0.322 32.049 31.700 0.045 0.000 0.787 19 S N -1.820 113.917 115.700 0.061 0.000 2.447 19 S HA 0.027 4.497 4.470 -0.000 0.000 0.233 19 S C 1.828 176.419 174.600 -0.015 0.000 1.006 19 S CA 1.070 59.260 58.200 -0.016 0.000 0.957 19 S CB -1.506 61.482 63.200 -0.354 0.000 0.773 19 S HN 0.313 nan 8.310 nan 0.000 0.507 20 G N 0.620 109.430 108.800 0.017 0.000 2.157 20 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 20 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 20 G C -0.058 174.802 174.900 -0.067 0.000 0.979 20 G CA 0.286 45.383 45.100 -0.004 0.000 0.650 20 G HN 0.615 nan 8.290 nan 0.000 0.529 21 I N 0.628 121.146 120.570 -0.086 0.000 2.433 21 I HA 0.543 4.713 4.170 -0.000 0.000 0.292 21 I C -0.097 175.839 176.117 -0.302 0.000 1.001 21 I CA -1.297 59.891 61.300 -0.188 0.000 1.119 21 I CB 2.283 40.159 38.000 -0.206 0.000 1.289 21 I HN -0.120 nan 8.210 nan 0.000 0.438 22 V N 6.958 126.618 119.914 -0.422 0.000 2.378 22 V HA 0.357 4.477 4.120 -0.000 0.000 0.288 22 V C -2.205 173.671 176.094 -0.364 0.000 1.016 22 V CA -1.761 60.201 62.300 -0.564 0.000 0.840 22 V CB 1.233 32.626 31.823 -0.716 0.000 0.994 22 V HN 0.578 nan 8.190 nan 0.000 0.431 23 P HA 0.171 nan 4.420 nan 0.000 0.267 23 P C -0.092 177.199 177.300 -0.015 0.000 1.200 23 P CA 0.190 63.199 63.100 -0.151 0.000 0.772 23 P CB 0.346 32.047 31.700 0.001 0.000 0.855 24 T N 3.437 117.966 114.554 -0.043 0.000 2.806 24 T HA 0.330 4.680 4.350 -0.000 0.000 0.290 24 T C 0.235 174.950 174.700 0.026 0.000 0.966 24 T CA -0.472 61.625 62.100 -0.004 0.000 1.060 24 T CB 0.106 68.956 68.868 -0.029 0.000 0.927 24 T HN 0.164 nan 8.240 nan 0.000 0.485 25 L N 3.744 124.999 121.223 0.052 0.000 2.367 25 L HA 0.227 4.567 4.340 -0.000 0.000 0.275 25 L C 1.355 178.252 176.870 0.046 0.000 1.129 25 L CA -0.331 54.539 54.840 0.050 0.000 0.839 25 L CB 0.644 42.740 42.059 0.062 0.000 1.133 25 L HN 0.630 nan 8.230 nan 0.000 0.453 26 Q N 1.738 121.561 119.800 0.038 0.000 2.353 26 Q HA 0.188 4.528 4.340 -0.000 0.000 0.240 26 Q C -0.207 175.816 176.000 0.039 0.000 0.868 26 Q CA 0.234 56.057 55.803 0.033 0.000 0.944 26 Q CB 0.836 29.588 28.738 0.023 0.000 1.104 26 Q HN 0.688 nan 8.270 nan 0.000 0.531 27 N N -0.128 118.599 118.700 0.045 0.000 2.555 27 N HA 0.314 5.054 4.740 -0.000 0.000 0.265 27 N C -1.941 173.603 175.510 0.055 0.000 1.135 27 N CA -0.300 52.780 53.050 0.049 0.000 0.925 27 N CB 1.375 39.885 38.487 0.037 0.000 1.662 27 N HN -0.204 nan 8.380 nan 0.000 0.489 28 I N 2.268 122.881 120.570 0.071 0.000 2.582 28 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 28 I C -0.707 175.453 176.117 0.072 0.000 1.066 28 I CA -0.832 60.513 61.300 0.076 0.000 1.053 28 I CB 1.677 39.747 38.000 0.117 0.000 1.241 28 I HN 0.287 nan 8.210 nan 0.000 0.421 29 V N 4.882 124.821 119.914 0.042 0.000 2.448 29 V HA 0.647 4.767 4.120 -0.000 0.000 0.295 29 V C 0.051 176.139 176.094 -0.011 0.000 1.025 29 V CA -0.365 61.951 62.300 0.027 0.000 0.859 29 V CB 1.915 33.744 31.823 0.009 0.000 0.988 29 V HN 0.951 nan 8.190 nan 0.000 0.431 30 S N 2.680 118.370 115.700 -0.017 0.000 2.627 30 S HA 0.931 5.401 4.470 -0.000 0.000 0.283 30 S C -0.479 174.029 174.600 -0.153 0.000 1.127 30 S CA -0.542 57.560 58.200 -0.164 0.000 0.863 30 S CB 2.428 65.523 63.200 -0.176 0.000 1.121 30 S HN 0.909 nan 8.310 nan 0.000 0.479 31 T N -1.814 112.558 114.554 -0.304 0.000 2.906 31 T HA 0.835 5.185 4.350 -0.000 0.000 0.295 31 T C -0.882 173.661 174.700 -0.262 0.000 1.061 31 T CA -0.805 61.179 62.100 -0.193 0.000 1.000 31 T CB 1.382 70.154 68.868 -0.161 0.000 1.103 31 T HN 1.384 nan 8.240 nan 0.000 0.486 32 V N 0.999 120.822 119.914 -0.151 0.000 3.178 32 V HA 0.683 4.803 4.120 -0.000 0.000 0.302 32 V C -1.755 174.253 176.094 -0.142 0.000 1.262 32 V CA -0.962 61.211 62.300 -0.211 0.000 1.030 32 V CB 2.454 34.055 31.823 -0.370 0.000 1.074 32 V HN 1.094 nan 8.190 nan 0.000 0.438 33 N N 3.947 122.560 118.700 -0.146 0.000 2.476 33 N HA 0.416 5.156 4.740 -0.000 0.000 0.257 33 N C 0.600 176.085 175.510 -0.042 0.000 0.970 33 N CA -0.391 52.615 53.050 -0.073 0.000 0.938 33 N CB 1.324 39.775 38.487 -0.059 0.000 1.144 33 N HN 0.707 nan 8.380 nan 0.000 0.500 34 L N 1.365 122.587 121.223 -0.002 0.000 2.362 34 L HA -0.004 4.336 4.340 -0.000 0.000 0.219 34 L C 0.165 177.064 176.870 0.049 0.000 1.134 34 L CA 0.426 55.294 54.840 0.046 0.000 0.807 34 L CB -0.368 41.722 42.059 0.052 0.000 0.927 34 L HN 0.584 nan 8.230 nan 0.000 0.447 35 D N 0.202 120.617 120.400 0.025 0.000 2.718 35 D HA -0.183 4.457 4.640 -0.000 0.000 0.242 35 D C -0.644 175.681 176.300 0.042 0.000 1.123 35 D CA 0.784 54.801 54.000 0.029 0.000 0.690 35 D CB -0.920 39.902 40.800 0.036 0.000 1.059 35 D HN 0.509 nan 8.370 nan 0.000 0.429 36 C N -0.665 118.658 119.300 0.037 0.000 3.175 36 C HA 0.530 4.990 4.460 -0.000 0.000 0.399 36 C C -0.487 174.525 174.990 0.036 0.000 1.053 36 C CA -1.494 57.556 59.018 0.053 0.000 1.102 36 C CB 1.159 28.954 27.740 0.091 0.000 1.488 36 C HN 0.129 nan 8.230 nan 0.000 0.580 37 K N 1.967 122.394 120.400 0.046 0.000 2.355 37 K HA 0.607 4.927 4.320 -0.000 0.000 0.270 37 K C -0.360 176.246 176.600 0.010 0.000 1.003 37 K CA 0.080 56.383 56.287 0.026 0.000 0.957 37 K CB 0.400 32.925 32.500 0.041 0.000 0.939 37 K HN 0.779 nan 8.250 nan 0.000 0.482 38 L N 1.394 122.563 121.223 -0.090 0.000 2.362 38 L HA 0.247 4.587 4.340 -0.000 0.000 0.271 38 L C 0.056 176.808 176.870 -0.196 0.000 1.002 38 L CA -0.980 53.677 54.840 -0.306 0.000 0.818 38 L CB 1.890 43.676 42.059 -0.454 0.000 1.298 38 L HN 0.445 nan 8.230 nan 0.000 0.420 39 D N 2.864 123.179 120.400 -0.142 0.000 2.441 39 D HA 0.214 4.854 4.640 -0.000 0.000 0.221 39 D C 0.949 177.166 176.300 -0.139 0.000 1.156 39 D CA -0.101 53.907 54.000 0.013 0.000 0.896 39 D CB 1.136 42.087 40.800 0.253 0.000 1.028 39 D HN 0.449 nan 8.370 nan 0.000 0.509 40 L N 3.083 124.163 121.223 -0.239 0.000 2.046 40 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 40 L C 2.297 178.886 176.870 -0.470 0.000 1.077 40 L CA 0.968 55.511 54.840 -0.495 0.000 0.747 40 L CB -0.181 41.404 42.059 -0.790 0.000 0.896 40 L HN 0.300 nan 8.230 nan 0.000 0.432 41 K N 0.140 120.440 120.400 -0.167 0.000 2.097 41 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 41 K C 2.248 178.868 176.600 0.033 0.000 1.049 41 K CA 1.280 57.596 56.287 0.049 0.000 0.933 41 K CB -0.202 32.395 32.500 0.162 0.000 0.717 41 K HN 0.275 nan 8.250 nan 0.000 0.442 42 A N 1.440 124.286 122.820 0.044 0.000 1.902 42 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 42 A C 2.095 179.735 177.584 0.093 0.000 1.181 42 A CA 1.242 53.339 52.037 0.100 0.000 0.623 42 A CB -0.524 18.592 19.000 0.194 0.000 0.818 42 A HN 0.162 nan 8.150 nan 0.000 0.443 43 I N -0.305 120.283 120.570 0.030 0.000 2.252 43 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 43 I C 2.911 179.016 176.117 -0.019 0.000 1.102 43 I CA 1.039 62.336 61.300 -0.005 0.000 1.385 43 I CB -0.323 37.579 38.000 -0.164 0.000 1.064 43 I HN 0.355 nan 8.210 nan 0.000 0.414 44 A N 0.624 123.408 122.820 -0.059 0.000 2.019 44 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 44 A C 2.232 179.846 177.584 0.049 0.000 1.164 44 A CA 1.293 53.335 52.037 0.007 0.000 0.644 44 A CB -0.550 18.498 19.000 0.079 0.000 0.805 44 A HN 0.415 nan 8.150 nan 0.000 0.449 45 L N -1.455 119.799 121.223 0.052 0.000 2.249 45 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 45 L C 2.472 179.371 176.870 0.048 0.000 1.090 45 L CA 0.519 55.391 54.840 0.054 0.000 0.802 45 L CB -0.226 41.867 42.059 0.057 0.000 0.947 45 L HN 0.264 nan 8.230 nan 0.000 0.453 46 Q N 0.285 120.118 119.800 0.055 0.000 2.297 46 Q HA 0.241 4.581 4.340 -0.000 0.000 0.203 46 Q C 0.919 176.951 176.000 0.052 0.000 0.931 46 Q CA 0.471 56.307 55.803 0.055 0.000 0.885 46 Q CB -0.020 28.761 28.738 0.071 0.000 0.991 46 Q HN 0.329 nan 8.270 nan 0.000 0.498 47 A N 1.589 124.442 122.820 0.054 0.000 2.371 47 A HA 0.295 4.615 4.320 -0.000 0.000 0.257 47 A C 0.054 177.663 177.584 0.042 0.000 1.089 47 A CA -0.323 51.744 52.037 0.051 0.000 0.794 47 A CB 0.192 19.222 19.000 0.049 0.000 1.029 47 A HN 0.161 nan 8.150 nan 0.000 0.488 48 R N 2.423 122.947 120.500 0.040 0.000 2.296 48 R HA 0.117 4.457 4.340 -0.000 0.000 0.323 48 R C -0.095 176.228 176.300 0.038 0.000 1.067 48 R CA 0.228 56.348 56.100 0.034 0.000 0.946 48 R CB -0.355 29.961 30.300 0.027 0.000 0.991 48 R HN 0.976 nan 8.270 nan 0.000 0.448 49 N N 2.256 120.977 118.700 0.036 0.000 2.621 49 N HA -0.210 4.530 4.740 -0.000 0.000 0.269 49 N C -1.853 173.683 175.510 0.044 0.000 1.154 49 N CA 0.462 53.534 53.050 0.037 0.000 0.696 49 N CB -0.306 38.202 38.487 0.034 0.000 0.878 49 N HN 0.673 nan 8.380 nan 0.000 0.550 50 A N 2.338 125.184 122.820 0.043 0.000 2.371 50 A HA 0.643 4.963 4.320 -0.000 0.000 0.311 50 A C -0.596 177.021 177.584 0.055 0.000 1.068 50 A CA -0.587 51.474 52.037 0.040 0.000 0.744 50 A CB 1.375 20.389 19.000 0.024 0.000 1.239 50 A HN 0.441 nan 8.150 nan 0.000 0.435 51 E N 0.434 120.670 120.200 0.060 0.000 2.166 51 E HA 0.526 4.876 4.350 -0.000 0.000 0.275 51 E C -1.810 174.887 176.600 0.163 0.000 0.941 51 E CA -0.301 56.150 56.400 0.085 0.000 0.784 51 E CB 2.125 31.858 29.700 0.054 0.000 1.115 51 E HN 0.509 nan 8.360 nan 0.000 0.399 52 Y N 2.894 123.189 120.300 -0.008 0.000 2.298 52 Y HA 0.304 4.854 4.550 -0.000 0.000 0.322 52 Y C -1.740 174.160 175.900 -0.001 0.000 1.138 52 Y CA -1.015 57.077 58.100 -0.014 0.000 1.127 52 Y CB 1.204 39.647 38.460 -0.028 0.000 1.178 52 Y HN 0.615 nan 8.280 nan 0.000 0.428 53 N N 8.629 127.152 118.700 -0.295 0.000 2.648 53 N HA 0.276 5.016 4.740 -0.000 0.000 0.261 53 N C -2.362 172.920 175.510 -0.380 0.000 1.138 53 N CA -1.976 50.870 53.050 -0.340 0.000 0.804 53 N CB 1.760 40.173 38.487 -0.123 0.000 1.237 53 N HN 0.324 nan 8.380 nan 0.000 0.532 54 P HA -0.151 nan 4.420 nan 0.000 0.223 54 P C 0.726 177.934 177.300 -0.154 0.000 1.144 54 P CA 0.874 63.753 63.100 -0.368 0.000 0.783 54 P CB 0.376 31.845 31.700 -0.385 0.000 0.771 55 K N -0.149 120.168 120.400 -0.140 0.000 2.217 55 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 55 K C 2.248 178.838 176.600 -0.017 0.000 1.051 55 K CA 0.723 56.972 56.287 -0.064 0.000 0.952 55 K CB -0.180 32.283 32.500 -0.061 0.000 0.736 55 K HN 0.210 nan 8.250 nan 0.000 0.453 56 R N -1.493 119.005 120.500 -0.004 0.000 2.105 56 R HA 0.125 4.465 4.340 -0.000 0.000 0.214 56 R C -0.229 176.191 176.300 0.200 0.000 1.091 56 R CA 0.348 56.487 56.100 0.065 0.000 1.007 56 R CB 0.477 30.804 30.300 0.045 0.000 0.912 56 R HN -0.014 nan 8.270 nan 0.000 0.450 57 F N -1.908 118.026 119.950 -0.027 0.000 2.650 57 F HA 0.344 4.871 4.527 0.000 0.000 0.310 57 F C -0.662 175.168 175.800 0.050 0.000 1.112 57 F CA -1.232 56.781 58.000 0.022 0.000 0.986 57 F CB 1.390 40.402 39.000 0.020 0.000 1.285 57 F HN -0.090 nan 8.300 nan 0.000 0.440 58 A N 3.210 125.685 122.820 -0.576 0.000 2.247 58 A HA 0.596 4.916 4.320 -0.000 0.000 0.205 58 A C 0.303 177.710 177.584 -0.296 0.000 1.261 58 A CA 0.991 52.842 52.037 -0.309 0.000 0.853 58 A CB -1.286 17.584 19.000 -0.217 0.000 0.793 58 A HN 1.161 nan 8.150 nan 0.000 0.487 59 A N -1.421 121.193 122.820 -0.343 0.000 2.515 59 A HA 0.636 4.956 4.320 -0.000 0.000 0.296 59 A C -0.712 176.838 177.584 -0.058 0.000 1.094 59 A CA -0.441 51.328 52.037 -0.447 0.000 0.718 59 A CB 1.129 19.485 19.000 -1.072 0.000 1.307 59 A HN 0.315 nan 8.150 nan 0.000 0.408 60 V N 1.840 121.600 119.914 -0.255 0.000 2.432 60 V HA 0.285 4.405 4.120 -0.000 0.000 0.275 60 V C -0.231 175.784 176.094 -0.131 0.000 1.043 60 V CA 0.087 62.294 62.300 -0.155 0.000 0.925 60 V CB 0.883 32.520 31.823 -0.311 0.000 0.985 60 V HN 0.615 nan 8.190 nan 0.000 0.466 61 I N 6.342 126.894 120.570 -0.030 0.000 2.315 61 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 61 I C 0.013 176.110 176.117 -0.032 0.000 1.006 61 I CA 0.235 61.509 61.300 -0.044 0.000 1.265 61 I CB 1.127 39.126 38.000 -0.001 0.000 1.387 61 I HN 0.557 nan 8.210 nan 0.000 0.475 62 M N 6.595 126.159 119.600 -0.060 0.000 2.572 62 M HA 0.604 5.084 4.480 -0.000 0.000 0.299 62 M C -1.389 174.974 176.300 0.106 0.000 1.205 62 M CA -0.538 54.780 55.300 0.030 0.000 0.876 62 M CB 2.378 35.012 32.600 0.058 0.000 1.728 62 M HN 0.503 nan 8.290 nan 0.000 0.458 63 R N 3.244 123.864 120.500 0.199 0.000 2.771 63 R HA 0.788 5.128 4.340 -0.000 0.000 0.274 63 R C -1.300 175.119 176.300 0.198 0.000 0.987 63 R CA -0.840 55.399 56.100 0.231 0.000 0.908 63 R CB 2.529 32.895 30.300 0.110 0.000 1.213 63 R HN 0.802 nan 8.270 nan 0.000 0.468 64 I N -2.294 118.362 120.570 0.143 0.000 2.828 64 I HA 0.481 4.651 4.170 -0.000 0.000 0.302 64 I C 0.400 176.513 176.117 -0.007 0.000 1.101 64 I CA -1.185 60.111 61.300 -0.006 0.000 1.031 64 I CB 2.759 40.645 38.000 -0.191 0.000 1.231 64 I HN 0.479 nan 8.210 nan 0.000 0.427 65 R N 0.783 121.264 120.500 -0.033 0.000 2.093 65 R HA 0.191 4.531 4.340 -0.000 0.000 0.224 65 R C -0.328 175.933 176.300 -0.064 0.000 1.101 65 R CA 0.812 56.890 56.100 -0.037 0.000 0.979 65 R CB 0.118 30.397 30.300 -0.036 0.000 0.877 65 R HN 0.613 nan 8.270 nan 0.000 0.441 66 E N 0.476 120.628 120.200 -0.080 0.000 2.283 66 E HA 0.299 4.649 4.350 -0.000 0.000 0.258 66 E C -2.613 173.930 176.600 -0.096 0.000 0.893 66 E CA -2.263 54.075 56.400 -0.104 0.000 0.798 66 E CB 2.068 31.715 29.700 -0.088 0.000 1.242 66 E HN -0.056 nan 8.360 nan 0.000 0.414 67 P HA 0.102 nan 4.420 nan 0.000 0.275 67 P C -0.196 177.049 177.300 -0.092 0.000 1.227 67 P CA -0.395 62.599 63.100 -0.176 0.000 0.781 67 P CB 0.751 32.366 31.700 -0.141 0.000 0.906 68 K N 2.843 123.179 120.400 -0.107 0.000 2.361 68 K HA 0.170 4.490 4.320 -0.000 0.000 0.283 68 K C -0.274 176.338 176.600 0.020 0.000 1.078 68 K CA 0.504 56.769 56.287 -0.038 0.000 1.041 68 K CB -0.566 31.904 32.500 -0.050 0.000 0.932 68 K HN 0.629 nan 8.250 nan 0.000 0.462 69 T N -0.108 114.500 114.554 0.090 0.000 2.787 69 T HA 0.407 4.757 4.350 -0.000 0.000 0.297 69 T C -0.705 174.117 174.700 0.203 0.000 1.221 69 T CA -0.915 61.281 62.100 0.161 0.000 1.006 69 T CB 1.887 70.914 68.868 0.265 0.000 1.328 69 T HN 0.261 nan 8.240 nan 0.000 0.509 70 T N 0.898 115.534 114.554 0.136 0.000 2.879 70 T HA 0.775 5.125 4.350 -0.000 0.000 0.290 70 T C -0.569 174.057 174.700 -0.124 0.000 0.993 70 T CA -0.566 61.557 62.100 0.038 0.000 0.975 70 T CB 1.349 70.222 68.868 0.008 0.000 0.981 70 T HN 1.088 nan 8.240 nan 0.000 0.439 71 A N 3.292 125.868 122.820 -0.406 0.000 2.325 71 A HA 0.897 5.217 4.320 -0.000 0.000 0.333 71 A C -0.849 176.554 177.584 -0.301 0.000 1.155 71 A CA -0.751 50.958 52.037 -0.547 0.000 0.814 71 A CB 0.722 18.946 19.000 -1.292 0.000 1.206 71 A HN 0.822 nan 8.150 nan 0.000 0.482 72 L N 2.725 123.836 121.223 -0.186 0.000 2.316 72 L HA 0.479 4.819 4.340 -0.000 0.000 0.280 72 L C -0.960 175.716 176.870 -0.324 0.000 1.006 72 L CA -0.083 54.635 54.840 -0.203 0.000 0.836 72 L CB 1.135 43.217 42.059 0.038 0.000 1.221 72 L HN 0.560 nan 8.230 nan 0.000 0.418 73 I N 3.033 123.321 120.570 -0.470 0.000 2.354 73 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 73 I C -0.602 175.194 176.117 -0.534 0.000 0.989 73 I CA -0.333 60.759 61.300 -0.347 0.000 1.188 73 I CB 1.315 39.165 38.000 -0.250 0.000 1.342 73 I HN 0.318 nan 8.210 nan 0.000 0.457 74 F N 2.974 122.849 119.950 -0.125 0.000 2.483 74 F HA 0.492 5.019 4.527 -0.000 0.000 0.329 74 F C 1.329 177.038 175.800 -0.151 0.000 1.064 74 F CA -0.630 57.287 58.000 -0.138 0.000 0.986 74 F CB 1.467 40.394 39.000 -0.121 0.000 1.218 74 F HN 0.491 nan 8.300 nan 0.000 0.484 75 A N 0.387 123.230 122.820 0.039 0.000 2.024 75 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 75 A C 2.090 179.668 177.584 -0.009 0.000 1.164 75 A CA 1.934 53.952 52.037 -0.031 0.000 0.643 75 A CB -1.164 17.826 19.000 -0.017 0.000 0.806 75 A HN 0.753 nan 8.150 nan 0.000 0.451 76 S N -2.155 113.561 115.700 0.026 0.000 2.515 76 S HA 0.309 4.779 4.470 -0.000 0.000 0.231 76 S C 1.562 176.162 174.600 -0.002 0.000 0.987 76 S CA 1.218 59.419 58.200 0.001 0.000 0.936 76 S CB -0.281 62.905 63.200 -0.024 0.000 0.766 76 S HN 1.863 nan 8.310 nan 0.000 0.528 77 G N 0.588 109.393 108.800 0.007 0.000 2.213 77 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.226 77 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.226 77 G C 0.008 174.920 174.900 0.020 0.000 0.992 77 G CA -0.102 44.997 45.100 -0.002 0.000 0.632 77 G HN 0.438 nan 8.290 nan 0.000 0.511 78 K N 0.458 120.878 120.400 0.034 0.000 2.295 78 K HA 0.606 4.926 4.320 -0.000 0.000 0.270 78 K C 0.215 176.914 176.600 0.165 0.000 1.011 78 K CA 0.010 56.313 56.287 0.027 0.000 0.953 78 K CB 1.308 33.757 32.500 -0.085 0.000 0.956 78 K HN 0.506 nan 8.250 nan 0.000 0.477 79 M N 1.643 121.311 119.600 0.113 0.000 2.433 79 M HA 0.282 4.762 4.480 -0.000 0.000 0.290 79 M C -1.659 174.710 176.300 0.115 0.000 1.173 79 M CA -0.842 54.548 55.300 0.151 0.000 0.905 79 M CB 2.016 34.656 32.600 0.067 0.000 1.692 79 M HN 0.184 nan 8.290 nan 0.000 0.462 80 V N 3.365 123.373 119.914 0.156 0.000 2.448 80 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 80 V C -0.891 175.225 176.094 0.037 0.000 1.025 80 V CA -0.727 61.635 62.300 0.103 0.000 0.859 80 V CB 1.502 33.431 31.823 0.177 0.000 0.988 80 V HN 0.969 nan 8.190 nan 0.000 0.431 81 C N 5.600 124.934 119.300 0.057 0.000 2.345 81 C HA 0.886 5.346 4.460 -0.000 0.000 0.323 81 C C 0.465 175.508 174.990 0.090 0.000 1.276 81 C CA 0.051 59.117 59.018 0.080 0.000 1.543 81 C CB 0.263 28.139 27.740 0.227 0.000 2.211 81 C HN 1.082 nan 8.230 nan 0.000 0.493 82 T N 1.700 116.297 114.554 0.072 0.000 2.916 82 T HA 0.758 5.108 4.350 -0.000 0.000 0.292 82 T C 0.763 175.510 174.700 0.079 0.000 1.055 82 T CA 0.326 62.466 62.100 0.066 0.000 1.009 82 T CB 1.431 70.318 68.868 0.032 0.000 1.118 82 T HN 2.181 nan 8.240 nan 0.000 0.497 83 G N 0.241 109.082 108.800 0.068 0.000 2.213 83 G HA2 0.072 4.032 3.960 -0.000 0.000 0.236 83 G HA3 0.072 4.032 3.960 -0.000 0.000 0.236 83 G C 0.459 175.399 174.900 0.067 0.000 0.991 83 G CA -0.014 45.122 45.100 0.060 0.000 0.629 83 G HN 1.547 nan 8.290 nan 0.000 0.517 84 A N 0.031 122.914 122.820 0.105 0.000 2.406 84 A HA 0.643 4.963 4.320 -0.000 0.000 0.243 84 A C 1.310 178.969 177.584 0.126 0.000 1.082 84 A CA 0.790 52.901 52.037 0.125 0.000 0.786 84 A CB 0.387 19.514 19.000 0.211 0.000 1.029 84 A HN 0.127 nan 8.150 nan 0.000 0.495 85 K N 0.133 120.623 120.400 0.150 0.000 2.393 85 K HA 0.108 4.428 4.320 -0.000 0.000 0.193 85 K C 0.356 177.090 176.600 0.224 0.000 1.026 85 K CA 1.018 57.401 56.287 0.160 0.000 1.064 85 K CB -0.191 32.383 32.500 0.124 0.000 0.833 85 K HN 0.856 nan 8.250 nan 0.000 0.521 86 S N -1.356 114.519 115.700 0.291 0.000 2.615 86 S HA 0.331 4.801 4.470 -0.000 0.000 0.269 86 S C 0.344 175.047 174.600 0.171 0.000 1.161 86 S CA -0.732 57.583 58.200 0.191 0.000 0.817 86 S CB 1.451 64.726 63.200 0.124 0.000 1.131 86 S HN -0.109 nan 8.310 nan 0.000 0.467 87 E N 1.011 121.276 120.200 0.109 0.000 2.077 87 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 87 E C 0.945 177.622 176.600 0.129 0.000 0.989 87 E CA 1.754 58.242 56.400 0.145 0.000 0.800 87 E CB -0.190 29.577 29.700 0.113 0.000 0.746 87 E HN 0.644 nan 8.360 nan 0.000 0.452 88 D N -0.180 120.215 120.400 -0.008 0.000 2.097 88 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 88 D C 1.604 177.862 176.300 -0.069 0.000 0.989 88 D CA 0.888 54.819 54.000 -0.116 0.000 0.827 88 D CB -0.254 40.376 40.800 -0.283 0.000 0.966 88 D HN 0.114 nan 8.370 nan 0.000 0.456 89 F N 0.862 120.839 119.950 0.044 0.000 2.186 89 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 89 F C 2.732 178.580 175.800 0.080 0.000 1.090 89 F CA 0.523 58.548 58.000 0.042 0.000 1.307 89 F CB -0.876 38.150 39.000 0.044 0.000 1.019 89 F HN -0.116 nan 8.300 nan 0.000 0.489 90 S N -0.316 115.577 115.700 0.322 0.000 2.368 90 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 90 S C 2.265 177.073 174.600 0.346 0.000 1.030 90 S CA 1.502 59.905 58.200 0.337 0.000 0.999 90 S CB -0.242 63.174 63.200 0.361 0.000 0.844 90 S HN 0.362 nan 8.310 nan 0.000 0.459 91 K N 0.087 120.592 120.400 0.175 0.000 2.057 91 K HA -0.003 4.317 4.320 -0.000 0.000 0.206 91 K C 2.306 178.841 176.600 -0.108 0.000 1.050 91 K CA 1.374 57.493 56.287 -0.280 0.000 0.935 91 K CB -0.215 31.925 32.500 -0.600 0.000 0.715 91 K HN 0.388 nan 8.250 nan 0.000 0.439 92 M N 0.162 119.744 119.600 -0.030 0.000 2.065 92 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 92 M C 2.351 178.658 176.300 0.011 0.000 1.069 92 M CA 1.868 57.155 55.300 -0.022 0.000 1.110 92 M CB -0.346 32.303 32.600 0.081 0.000 1.328 92 M HN 0.308 nan 8.290 nan 0.000 0.405 93 A N 0.260 123.141 122.820 0.103 0.000 1.877 93 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 93 A C 2.349 180.047 177.584 0.190 0.000 1.186 93 A CA 2.065 54.151 52.037 0.081 0.000 0.620 93 A CB -1.097 18.027 19.000 0.206 0.000 0.822 93 A HN 0.530 nan 8.150 nan 0.000 0.443 94 A N -0.342 122.710 122.820 0.388 0.000 1.908 94 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 94 A C 2.254 180.138 177.584 0.500 0.000 1.181 94 A CA 1.698 54.083 52.037 0.581 0.000 0.627 94 A CB -0.517 18.908 19.000 0.709 0.000 0.818 94 A HN 0.555 nan 8.150 nan 0.000 0.445 95 R N -0.470 120.109 120.500 0.133 0.000 2.120 95 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 95 R C 2.178 178.442 176.300 -0.061 0.000 1.123 95 R CA 1.546 57.520 56.100 -0.211 0.000 0.975 95 R CB -0.238 29.741 30.300 -0.536 0.000 0.866 95 R HN 0.547 nan 8.270 nan 0.000 0.446 96 K N -0.368 119.987 120.400 -0.075 0.000 2.025 96 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 96 K C 1.939 178.482 176.600 -0.095 0.000 1.049 96 K CA 1.500 57.702 56.287 -0.142 0.000 0.933 96 K CB -0.195 32.144 32.500 -0.268 0.000 0.714 96 K HN 0.143 nan 8.250 nan 0.000 0.438 97 Y N 0.845 121.192 120.300 0.078 0.000 2.165 97 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 97 Y C 2.473 178.428 175.900 0.092 0.000 1.155 97 Y CA 1.209 59.358 58.100 0.080 0.000 1.164 97 Y CB -0.727 37.791 38.460 0.096 0.000 0.978 97 Y HN 0.097 nan 8.280 nan 0.000 0.513 98 A N 0.108 123.106 122.820 0.296 0.000 1.933 98 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 98 A C 2.240 179.917 177.584 0.155 0.000 1.175 98 A CA 2.015 54.200 52.037 0.246 0.000 0.628 98 A CB -0.592 18.622 19.000 0.357 0.000 0.814 98 A HN 0.356 nan 8.150 nan 0.000 0.444 99 R N 0.341 120.899 120.500 0.096 0.000 2.075 99 R HA 0.027 4.367 4.340 -0.000 0.000 0.232 99 R C 1.736 178.076 176.300 0.067 0.000 1.126 99 R CA 1.736 57.868 56.100 0.054 0.000 0.963 99 R CB -0.891 29.409 30.300 0.000 0.000 0.858 99 R HN 0.515 nan 8.270 nan 0.000 0.435 100 I N 0.005 120.617 120.570 0.070 0.000 2.151 100 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 100 I C 2.061 178.247 176.117 0.116 0.000 1.080 100 I CA 1.515 62.862 61.300 0.079 0.000 1.339 100 I CB -0.297 37.759 38.000 0.093 0.000 1.039 100 I HN 0.016 nan 8.210 nan 0.000 0.409 101 V N 0.204 120.199 119.914 0.135 0.000 2.343 101 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 101 V C 2.399 178.640 176.094 0.245 0.000 1.051 101 V CA 1.824 64.221 62.300 0.161 0.000 1.036 101 V CB -0.722 31.153 31.823 0.087 0.000 0.654 101 V HN 0.473 nan 8.190 nan 0.000 0.451 102 Q N -0.162 119.741 119.800 0.172 0.000 2.030 102 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 102 Q C 2.299 178.366 176.000 0.113 0.000 0.986 102 Q CA 1.687 57.577 55.803 0.145 0.000 0.843 102 Q CB -0.215 28.581 28.738 0.096 0.000 0.904 102 Q HN 0.575 nan 8.270 nan 0.000 0.420 103 K N 0.286 120.740 120.400 0.090 0.000 2.442 103 K HA -0.073 4.247 4.320 -0.000 0.000 0.198 103 K C 1.486 178.126 176.600 0.067 0.000 1.044 103 K CA 0.553 56.876 56.287 0.059 0.000 0.948 103 K CB 0.073 32.600 32.500 0.045 0.000 0.762 103 K HN 0.238 nan 8.250 nan 0.000 0.472 104 L N -0.275 121.028 121.223 0.133 0.000 2.591 104 L HA 0.078 4.418 4.340 -0.000 0.000 0.228 104 L C 0.930 177.792 176.870 -0.012 0.000 1.133 104 L CA 0.232 55.162 54.840 0.150 0.000 0.880 104 L CB 0.173 42.427 42.059 0.324 0.000 1.033 104 L HN 0.425 nan 8.230 nan 0.000 0.450 105 G N -0.405 108.362 108.800 -0.056 0.000 2.144 105 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 105 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 105 G C -0.072 174.595 174.900 -0.388 0.000 0.988 105 G CA -0.548 44.398 45.100 -0.256 0.000 0.659 105 G HN 0.163 nan 8.290 nan 0.000 0.522 106 F N 1.196 121.155 119.950 0.016 0.000 2.443 106 F HA 0.524 5.051 4.527 -0.000 0.000 0.335 106 F C -1.444 174.372 175.800 0.026 0.000 1.104 106 F CA -2.583 55.428 58.000 0.018 0.000 1.013 106 F CB 1.779 40.789 39.000 0.017 0.000 1.136 106 F HN -0.149 nan 8.300 nan 0.000 0.470 107 P HA 0.100 nan 4.420 nan 0.000 0.231 107 P C -0.471 176.907 177.300 0.130 0.000 1.756 107 P CA 0.205 63.376 63.100 0.118 0.000 0.990 107 P CB -0.286 31.464 31.700 0.083 0.000 1.973 108 A N 3.090 126.001 122.820 0.151 0.000 2.425 108 A HA 0.406 4.726 4.320 -0.000 0.000 0.249 108 A C 0.638 178.301 177.584 0.133 0.000 1.084 108 A CA 0.031 52.151 52.037 0.138 0.000 0.781 108 A CB 0.657 19.746 19.000 0.149 0.000 1.019 108 A HN 0.163 nan 8.150 nan 0.000 0.490 109 K N -0.202 120.281 120.400 0.139 0.000 2.270 109 K HA 0.579 4.899 4.320 -0.000 0.000 0.248 109 K C -1.505 175.251 176.600 0.259 0.000 1.076 109 K CA -0.430 55.953 56.287 0.160 0.000 0.957 109 K CB 0.728 33.298 32.500 0.116 0.000 1.400 109 K HN 0.567 nan 8.250 nan 0.000 0.573 110 F N 1.517 121.504 119.950 0.061 0.000 2.794 110 F HA 0.275 4.802 4.527 -0.000 0.000 0.353 110 F C -0.312 175.541 175.800 0.089 0.000 1.371 110 F CA -0.529 57.518 58.000 0.079 0.000 1.173 110 F CB 0.658 39.692 39.000 0.056 0.000 1.693 110 F HN 0.157 nan 8.300 nan 0.000 0.606 111 K N 2.611 123.002 120.400 -0.016 0.000 2.143 111 K HA 0.219 4.539 4.320 -0.000 0.000 0.272 111 K C -0.087 176.468 176.600 -0.074 0.000 1.001 111 K CA -0.166 56.114 56.287 -0.011 0.000 0.915 111 K CB 0.729 33.232 32.500 0.005 0.000 1.047 111 K HN 0.477 nan 8.250 nan 0.000 0.458 112 D N 2.736 123.125 120.400 -0.018 0.000 2.686 112 D HA -0.268 4.372 4.640 -0.000 0.000 0.235 112 D C -0.358 175.903 176.300 -0.065 0.000 1.160 112 D CA 0.851 54.835 54.000 -0.027 0.000 0.645 112 D CB -1.310 39.461 40.800 -0.048 0.000 1.039 112 D HN 0.412 nan 8.370 nan 0.000 0.423 113 F N 1.289 121.130 119.950 -0.181 0.000 2.572 113 F HA 0.188 4.715 4.527 -0.000 0.000 0.370 113 F C 0.650 176.412 175.800 -0.063 0.000 1.103 113 F CA 0.428 58.311 58.000 -0.195 0.000 1.286 113 F CB 0.548 39.467 39.000 -0.136 0.000 1.105 113 F HN -0.058 nan 8.300 nan 0.000 0.583 114 K N 6.940 126.776 120.400 -0.940 0.000 2.525 114 K HA 0.386 4.706 4.320 -0.000 0.000 0.254 114 K C -1.732 174.471 176.600 -0.661 0.000 0.934 114 K CA -0.872 55.059 56.287 -0.594 0.000 0.802 114 K CB 1.172 33.499 32.500 -0.288 0.000 1.295 114 K HN 0.482 nan 8.250 nan 0.000 0.433 115 I N 4.762 125.113 120.570 -0.365 0.000 2.396 115 I HA 0.061 4.231 4.170 -0.000 0.000 0.289 115 I C 1.041 177.073 176.117 -0.141 0.000 1.056 115 I CA 0.223 61.405 61.300 -0.197 0.000 1.365 115 I CB 1.246 39.219 38.000 -0.045 0.000 1.407 115 I HN 0.739 nan 8.210 nan 0.000 0.509 116 Q N 3.914 123.641 119.800 -0.122 0.000 2.349 116 Q HA 0.132 4.472 4.340 -0.000 0.000 0.209 116 Q C 0.184 176.156 176.000 -0.047 0.000 0.920 116 Q CA 0.508 56.260 55.803 -0.085 0.000 0.901 116 Q CB 0.424 29.110 28.738 -0.087 0.000 1.021 116 Q HN 0.686 nan 8.270 nan 0.000 0.519 117 N N -0.359 118.322 118.700 -0.031 0.000 2.431 117 N HA 0.355 5.095 4.740 -0.000 0.000 0.275 117 N C -1.913 173.597 175.510 0.000 0.000 1.091 117 N CA -0.232 52.810 53.050 -0.012 0.000 0.922 117 N CB 1.421 39.904 38.487 -0.007 0.000 1.666 117 N HN -0.120 nan 8.380 nan 0.000 0.484 118 I N 2.188 122.759 120.570 0.001 0.000 2.498 118 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 118 I C -0.671 175.452 176.117 0.011 0.000 1.032 118 I CA -1.101 60.202 61.300 0.005 0.000 1.073 118 I CB 2.046 40.036 38.000 -0.018 0.000 1.251 118 I HN 0.164 nan 8.210 nan 0.000 0.426 119 V N 4.602 124.529 119.914 0.022 0.000 2.495 119 V HA 0.837 4.957 4.120 -0.000 0.000 0.298 119 V C 0.350 176.463 176.094 0.031 0.000 1.031 119 V CA -0.363 61.956 62.300 0.031 0.000 0.871 119 V CB 1.545 33.389 31.823 0.036 0.000 0.988 119 V HN 0.937 nan 8.190 nan 0.000 0.432 120 G N 2.443 111.264 108.800 0.036 0.000 2.680 120 G HA2 0.832 4.792 3.960 -0.000 0.000 0.290 120 G HA3 0.832 4.792 3.960 -0.000 0.000 0.290 120 G C -0.889 174.030 174.900 0.030 0.000 1.355 120 G CA -0.267 44.851 45.100 0.030 0.000 0.903 120 G HN 1.012 nan 8.290 nan 0.000 0.474 121 S N -2.193 113.507 115.700 -0.000 0.000 2.579 121 S HA 0.801 5.271 4.470 -0.000 0.000 0.272 121 S C -0.341 174.200 174.600 -0.098 0.000 1.141 121 S CA -0.247 57.943 58.200 -0.017 0.000 0.843 121 S CB 1.147 64.344 63.200 -0.005 0.000 1.122 121 S HN 2.133 nan 8.310 nan 0.000 0.468 122 C N -0.276 118.943 119.300 -0.135 0.000 3.314 122 C HA 0.898 5.358 4.460 -0.000 0.000 0.344 122 C C -1.968 172.919 174.990 -0.170 0.000 1.461 122 C CA -0.650 58.219 59.018 -0.248 0.000 1.249 122 C CB 0.844 28.244 27.740 -0.567 0.000 1.632 122 C HN 0.976 nan 8.230 nan 0.000 0.452 123 D N 0.183 120.471 120.400 -0.186 0.000 2.620 123 D HA 0.435 5.075 4.640 -0.000 0.000 0.252 123 D C 0.742 176.985 176.300 -0.094 0.000 1.207 123 D CA -0.301 53.634 54.000 -0.109 0.000 0.884 123 D CB 2.156 42.903 40.800 -0.088 0.000 1.262 123 D HN 1.095 nan 8.370 nan 0.000 0.552 124 V N 1.273 121.132 119.914 -0.090 0.000 3.380 124 V HA 0.111 4.231 4.120 -0.000 0.000 0.268 124 V C 0.718 176.725 176.094 -0.145 0.000 1.168 124 V CA 0.214 62.461 62.300 -0.087 0.000 1.156 124 V CB -0.775 30.857 31.823 -0.319 0.000 0.785 124 V HN 0.628 nan 8.190 nan 0.000 0.487 125 K N 0.132 120.465 120.400 -0.111 0.000 3.230 125 K HA -0.205 4.115 4.320 -0.000 0.000 0.285 125 K C -0.355 176.337 176.600 0.155 0.000 1.196 125 K CA 1.423 57.728 56.287 0.029 0.000 0.838 125 K CB -2.870 29.695 32.500 0.109 0.000 1.262 125 K HN 0.988 nan 8.250 nan 0.000 0.492 126 F N -2.365 117.639 119.950 0.091 0.000 2.650 126 F HA 0.615 5.142 4.527 0.000 0.000 0.310 126 F C -2.954 172.887 175.800 0.068 0.000 1.112 126 F CA -2.657 55.384 58.000 0.068 0.000 0.986 126 F CB 1.324 40.359 39.000 0.058 0.000 1.285 126 F HN -0.261 nan 8.300 nan 0.000 0.440 127 P HA 0.395 nan 4.420 nan 0.000 0.271 127 P C -0.734 176.730 177.300 0.274 0.000 1.218 127 P CA 0.053 63.270 63.100 0.195 0.000 0.780 127 P CB 1.884 33.670 31.700 0.143 0.000 0.901 128 I N 2.381 123.054 120.570 0.172 0.000 2.569 128 I HA 0.361 4.531 4.170 -0.000 0.000 0.296 128 I C 0.934 177.111 176.117 0.100 0.000 1.028 128 I CA -1.073 60.332 61.300 0.176 0.000 1.082 128 I CB 2.169 40.235 38.000 0.110 0.000 1.264 128 I HN 0.099 nan 8.210 nan 0.000 0.429 129 R N 5.566 126.146 120.500 0.133 0.000 2.608 129 R HA 0.284 4.624 4.340 -0.000 0.000 0.277 129 R C 0.837 177.123 176.300 -0.023 0.000 1.341 129 R CA -0.227 55.928 56.100 0.092 0.000 1.199 129 R CB 0.287 30.695 30.300 0.179 0.000 1.156 129 R HN 0.658 nan 8.270 nan 0.000 0.558 130 L N 1.212 122.335 121.223 -0.167 0.000 2.046 130 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 130 L C 2.033 178.682 176.870 -0.367 0.000 1.077 130 L CA 1.271 55.849 54.840 -0.436 0.000 0.747 130 L CB -0.243 41.259 42.059 -0.928 0.000 0.896 130 L HN 0.535 nan 8.230 nan 0.000 0.432 131 E N 0.436 120.561 120.200 -0.125 0.000 2.085 131 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 131 E C 2.203 178.835 176.600 0.053 0.000 0.994 131 E CA 1.508 57.957 56.400 0.081 0.000 0.801 131 E CB -0.356 29.433 29.700 0.148 0.000 0.743 131 E HN 0.567 nan 8.360 nan 0.000 0.453 132 G N 1.522 110.342 108.800 0.033 0.000 2.402 132 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 132 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 132 G C 1.647 176.342 174.900 -0.342 0.000 1.162 132 G CA 0.716 45.863 45.100 0.077 0.000 0.777 132 G HN 0.212 nan 8.290 nan 0.000 0.539 133 L N 1.482 122.278 121.223 -0.713 0.000 2.017 133 L HA 0.154 4.494 4.340 -0.000 0.000 0.208 133 L C 3.025 179.739 176.870 -0.260 0.000 1.073 133 L CA 2.324 56.589 54.840 -0.958 0.000 0.745 133 L CB -0.856 40.813 42.059 -0.649 0.000 0.894 133 L HN 0.216 nan 8.230 nan 0.000 0.432 134 A N -1.328 121.431 122.820 -0.102 0.000 1.908 134 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 134 A C 2.324 180.007 177.584 0.165 0.000 1.181 134 A CA 1.976 54.059 52.037 0.077 0.000 0.627 134 A CB -1.271 17.808 19.000 0.131 0.000 0.818 134 A HN 0.669 nan 8.150 nan 0.000 0.445 135 Y N 2.039 122.349 120.300 0.017 0.000 2.163 135 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 135 Y C 2.836 178.765 175.900 0.048 0.000 1.136 135 Y CA 1.621 59.745 58.100 0.041 0.000 1.147 135 Y CB -0.657 37.833 38.460 0.050 0.000 0.987 135 Y HN 0.413 nan 8.280 nan 0.000 0.509 136 S N -1.558 114.124 115.700 -0.030 0.000 2.453 136 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 136 S C 0.495 174.946 174.600 -0.247 0.000 1.005 136 S CA 1.242 59.366 58.200 -0.127 0.000 0.949 136 S CB -0.575 62.718 63.200 0.155 0.000 0.774 136 S HN 0.603 nan 8.310 nan 0.000 0.510 137 H N 0.215 119.295 119.070 0.017 0.000 2.591 137 H HA 0.677 5.233 4.556 -0.000 0.000 0.241 137 H C 1.298 176.700 175.328 0.123 0.000 1.292 137 H CA -0.080 56.064 56.048 0.160 0.000 1.022 137 H CB 0.079 29.974 29.762 0.222 0.000 1.875 137 H HN 0.354 nan 8.280 nan 0.000 0.570 138 A N 0.868 123.739 122.820 0.086 0.000 1.978 138 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 138 A C 2.354 179.917 177.584 -0.036 0.000 1.170 138 A CA 1.785 53.847 52.037 0.042 0.000 0.636 138 A CB -0.545 18.469 19.000 0.023 0.000 0.810 138 A HN 0.530 nan 8.150 nan 0.000 0.448 139 A N -2.225 120.526 122.820 -0.116 0.000 2.168 139 A HA 0.281 4.601 4.320 -0.000 0.000 0.215 139 A C 1.525 178.760 177.584 -0.581 0.000 1.152 139 A CA 1.034 52.855 52.037 -0.360 0.000 0.716 139 A CB -0.466 18.230 19.000 -0.506 0.000 0.794 139 A HN 0.506 nan 8.150 nan 0.000 0.465 140 F N -0.953 118.877 119.950 -0.201 0.000 2.740 140 F HA 0.221 4.748 4.527 0.000 0.000 0.304 140 F C 0.884 176.407 175.800 -0.463 0.000 1.098 140 F CA 0.037 57.779 58.000 -0.431 0.000 1.258 140 F CB 0.201 38.693 39.000 -0.847 0.000 1.061 140 F HN -0.099 nan 8.300 nan 0.000 0.598 141 S N -0.328 115.325 115.700 -0.078 0.000 2.608 141 S HA 0.542 5.012 4.470 -0.000 0.000 0.291 141 S C -0.195 174.428 174.600 0.039 0.000 1.146 141 S CA -0.658 57.538 58.200 -0.007 0.000 1.043 141 S CB 1.755 65.006 63.200 0.086 0.000 1.037 141 S HN 0.005 nan 8.310 nan 0.000 0.520 142 S N 1.840 117.590 115.700 0.083 0.000 2.721 142 S HA 0.451 4.921 4.470 -0.000 0.000 0.264 142 S C -1.969 172.746 174.600 0.192 0.000 1.161 142 S CA -0.515 57.745 58.200 0.100 0.000 1.113 142 S CB 0.301 63.537 63.200 0.060 0.000 1.079 142 S HN 0.646 nan 8.310 nan 0.000 0.479 143 Y N 4.099 124.419 120.300 0.033 0.000 2.426 143 Y HA 0.577 5.127 4.550 -0.000 0.000 0.325 143 Y C -0.891 175.029 175.900 0.034 0.000 0.989 143 Y CA -0.985 57.134 58.100 0.033 0.000 1.284 143 Y CB 1.119 39.591 38.460 0.020 0.000 1.104 143 Y HN 0.551 nan 8.280 nan 0.000 0.481 144 E N 8.402 128.456 120.200 -0.244 0.000 2.873 144 E HA 0.218 4.568 4.350 -0.000 0.000 0.232 144 E C -2.283 174.131 176.600 -0.310 0.000 1.123 144 E CA -1.859 54.372 56.400 -0.283 0.000 0.809 144 E CB 1.329 30.977 29.700 -0.088 0.000 1.366 144 E HN 0.487 nan 8.360 nan 0.000 0.400 145 P HA -0.169 nan 4.420 nan 0.000 0.220 145 P C 0.725 177.953 177.300 -0.121 0.000 1.144 145 P CA 1.091 64.000 63.100 -0.318 0.000 0.800 145 P CB 0.574 32.057 31.700 -0.361 0.000 0.772 146 E N -0.661 119.472 120.200 -0.111 0.000 2.274 146 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 146 E C 2.032 178.633 176.600 0.002 0.000 0.996 146 E CA 0.561 56.934 56.400 -0.044 0.000 0.840 146 E CB -0.246 29.426 29.700 -0.046 0.000 0.772 146 E HN 0.334 nan 8.360 nan 0.000 0.491 147 L N -0.984 120.251 121.223 0.021 0.000 2.286 147 L HA 0.214 4.554 4.340 -0.000 0.000 0.203 147 L C 0.326 177.322 176.870 0.210 0.000 1.068 147 L CA 0.117 55.008 54.840 0.084 0.000 0.811 147 L CB 0.409 42.508 42.059 0.066 0.000 0.989 147 L HN 0.003 nan 8.230 nan 0.000 0.467 148 F N 0.572 120.528 119.950 0.011 0.000 2.604 148 F HA 0.380 4.907 4.527 0.000 0.000 0.316 148 F C -2.233 173.625 175.800 0.096 0.000 1.136 148 F CA -2.083 55.956 58.000 0.066 0.000 0.989 148 F CB 1.645 40.688 39.000 0.072 0.000 1.258 148 F HN -0.284 nan 8.300 nan 0.000 0.451 149 P HA 0.089 nan 4.420 nan 0.000 0.230 149 P C 0.441 177.657 177.300 -0.141 0.000 1.158 149 P CA 0.708 63.701 63.100 -0.178 0.000 0.769 149 P CB 0.246 31.871 31.700 -0.125 0.000 0.807 150 G N 0.503 108.980 108.800 -0.539 0.000 2.389 150 G HA2 0.461 4.421 3.960 -0.000 0.000 0.317 150 G HA3 0.461 4.421 3.960 -0.000 0.000 0.317 150 G C -1.135 173.756 174.900 -0.014 0.000 1.137 150 G CA -0.670 44.064 45.100 -0.610 0.000 0.870 150 G HN 0.220 nan 8.290 nan 0.000 0.496 151 L N 1.890 123.025 121.223 -0.147 0.000 2.290 151 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 151 L C -0.649 176.252 176.870 0.051 0.000 1.078 151 L CA -0.784 54.075 54.840 0.032 0.000 0.815 151 L CB 0.590 42.538 42.059 -0.186 0.000 1.162 151 L HN 0.285 nan 8.230 nan 0.000 0.435 152 I N 6.176 126.826 120.570 0.133 0.000 2.301 152 I HA 0.142 4.312 4.170 -0.000 0.000 0.292 152 I C -0.698 175.498 176.117 0.132 0.000 1.046 152 I CA 0.284 61.654 61.300 0.116 0.000 1.282 152 I CB 0.543 38.593 38.000 0.084 0.000 1.409 152 I HN 0.415 nan 8.210 nan 0.000 0.484 153 Y N 6.557 126.879 120.300 0.037 0.000 2.369 153 Y HA 0.495 5.045 4.550 0.000 0.000 0.337 153 Y C 0.109 176.063 175.900 0.091 0.000 0.961 153 Y CA -0.694 57.443 58.100 0.061 0.000 1.186 153 Y CB 0.675 39.138 38.460 0.003 0.000 1.139 153 Y HN 0.436 nan 8.280 nan 0.000 0.494 154 R N 6.988 127.479 120.500 -0.014 0.000 2.287 154 R HA 0.261 4.601 4.340 -0.000 0.000 0.327 154 R C -0.404 176.014 176.300 0.196 0.000 1.109 154 R CA -0.435 55.718 56.100 0.090 0.000 1.013 154 R CB 0.672 30.987 30.300 0.025 0.000 1.126 154 R HN 0.711 nan 8.270 nan 0.000 0.503 155 M N 2.886 122.676 119.600 0.317 0.000 2.217 155 M HA 0.054 4.534 4.480 -0.000 0.000 0.354 155 M C 0.538 176.986 176.300 0.245 0.000 1.225 155 M CA 0.554 56.061 55.300 0.345 0.000 1.137 155 M CB 0.780 33.551 32.600 0.285 0.000 1.576 155 M HN 0.405 nan 8.290 nan 0.000 0.461 156 K N 2.636 123.203 120.400 0.277 0.000 2.202 156 K HA 0.164 4.484 4.320 -0.000 0.000 0.201 156 K C -0.466 176.214 176.600 0.133 0.000 1.051 156 K CA 0.533 56.934 56.287 0.191 0.000 0.977 156 K CB 0.511 33.142 32.500 0.220 0.000 0.792 156 K HN 0.509 nan 8.250 nan 0.000 0.469 157 V N 4.263 124.256 119.914 0.131 0.000 2.398 157 V HA 0.215 4.335 4.120 -0.000 0.000 0.282 157 V C -2.427 173.713 176.094 0.077 0.000 1.014 157 V CA -1.802 60.552 62.300 0.090 0.000 0.838 157 V CB 1.309 33.179 31.823 0.079 0.000 1.018 157 V HN 0.094 nan 8.190 nan 0.000 0.432 158 P HA 0.234 nan 4.420 nan 0.000 0.276 158 P C -0.607 176.742 177.300 0.080 0.000 1.252 158 P CA -0.728 62.411 63.100 0.065 0.000 0.802 158 P CB 1.365 33.097 31.700 0.054 0.000 1.035 159 K N 1.776 122.216 120.400 0.068 0.000 2.166 159 K HA 0.229 4.549 4.320 -0.000 0.000 0.273 159 K C -0.522 176.121 176.600 0.071 0.000 1.095 159 K CA -0.001 56.330 56.287 0.073 0.000 0.985 159 K CB -0.536 31.995 32.500 0.051 0.000 1.172 159 K HN 0.320 nan 8.250 nan 0.000 0.401 160 I N 3.467 124.095 120.570 0.097 0.000 2.865 160 I HA 0.269 4.439 4.170 -0.000 0.000 0.302 160 I C -0.513 175.679 176.117 0.125 0.000 1.140 160 I CA -1.034 60.323 61.300 0.095 0.000 1.021 160 I CB 2.055 40.113 38.000 0.096 0.000 1.233 160 I HN 0.094 nan 8.210 nan 0.000 0.427 161 V N 5.699 125.678 119.914 0.108 0.000 2.417 161 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 161 V C -0.363 175.812 176.094 0.134 0.000 1.024 161 V CA -0.558 61.816 62.300 0.124 0.000 0.861 161 V CB 1.831 33.704 31.823 0.083 0.000 0.985 161 V HN 0.382 nan 8.190 nan 0.000 0.436 162 L N 5.925 127.251 121.223 0.171 0.000 2.346 162 L HA 0.588 4.928 4.340 -0.000 0.000 0.276 162 L C -0.443 176.504 176.870 0.128 0.000 1.006 162 L CA -0.184 54.743 54.840 0.145 0.000 0.817 162 L CB 1.672 43.797 42.059 0.110 0.000 1.272 162 L HN 0.412 nan 8.230 nan 0.000 0.421 163 L N 4.667 125.963 121.223 0.121 0.000 2.276 163 L HA 0.545 4.885 4.340 -0.000 0.000 0.286 163 L C -0.619 176.168 176.870 -0.138 0.000 1.024 163 L CA -0.272 54.586 54.840 0.031 0.000 0.826 163 L CB 0.945 43.147 42.059 0.238 0.000 1.211 163 L HN 0.494 nan 8.230 nan 0.000 0.422 164 I N 3.175 123.555 120.570 -0.316 0.000 2.354 164 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 164 I C -0.538 175.251 176.117 -0.547 0.000 0.989 164 I CA -0.295 60.843 61.300 -0.270 0.000 1.188 164 I CB 1.146 39.058 38.000 -0.147 0.000 1.342 164 I HN 0.314 nan 8.210 nan 0.000 0.457 165 F N 4.232 124.171 119.950 -0.019 0.000 2.470 165 F HA 0.323 4.850 4.527 -0.000 0.000 0.329 165 F C 1.171 176.942 175.800 -0.049 0.000 1.072 165 F CA -0.743 57.231 58.000 -0.043 0.000 0.989 165 F CB 1.238 40.213 39.000 -0.042 0.000 1.193 165 F HN 0.097 nan 8.300 nan 0.000 0.481 166 V N 0.649 120.635 119.914 0.120 0.000 2.568 166 V HA -0.266 3.854 4.120 -0.000 0.000 0.253 166 V C 2.067 178.212 176.094 0.086 0.000 1.072 166 V CA 2.260 64.603 62.300 0.072 0.000 1.084 166 V CB -0.970 30.895 31.823 0.071 0.000 0.676 166 V HN 0.911 nan 8.190 nan 0.000 0.469 167 S N -0.012 115.749 115.700 0.102 0.000 2.474 167 S HA 0.091 4.561 4.470 -0.000 0.000 0.235 167 S C 1.762 176.379 174.600 0.028 0.000 0.997 167 S CA 1.119 59.354 58.200 0.058 0.000 0.949 167 S CB 0.149 63.366 63.200 0.029 0.000 0.766 167 S HN 1.192 nan 8.310 nan 0.000 0.517 168 G N 0.614 109.431 108.800 0.028 0.000 2.179 168 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 168 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 168 G C -0.067 174.817 174.900 -0.026 0.000 0.990 168 G CA -0.039 45.013 45.100 -0.080 0.000 0.646 168 G HN 0.568 nan 8.290 nan 0.000 0.517 169 K N 0.538 120.971 120.400 0.055 0.000 2.185 169 K HA 0.634 4.954 4.320 -0.000 0.000 0.271 169 K C 0.034 176.771 176.600 0.227 0.000 1.013 169 K CA -0.212 56.113 56.287 0.063 0.000 0.943 169 K CB 1.122 33.608 32.500 -0.024 0.000 0.998 169 K HN 0.166 nan 8.250 nan 0.000 0.468 170 I N 1.836 122.510 120.570 0.173 0.000 2.730 170 I HA 0.327 4.497 4.170 -0.000 0.000 0.298 170 I C -0.378 175.862 176.117 0.205 0.000 1.089 170 I CA -1.018 60.425 61.300 0.238 0.000 1.041 170 I CB 1.754 39.864 38.000 0.183 0.000 1.235 170 I HN 0.239 nan 8.210 nan 0.000 0.423 171 V N 5.857 125.932 119.914 0.269 0.000 2.555 171 V HA 0.555 4.675 4.120 -0.000 0.000 0.302 171 V C -0.176 176.015 176.094 0.162 0.000 1.038 171 V CA -0.491 61.931 62.300 0.204 0.000 0.887 171 V CB 2.491 34.477 31.823 0.271 0.000 0.991 171 V HN 0.468 nan 8.190 nan 0.000 0.434 172 I N 3.709 124.350 120.570 0.119 0.000 2.447 172 I HA 0.607 4.777 4.170 -0.000 0.000 0.287 172 I C -0.193 175.973 176.117 0.081 0.000 1.023 172 I CA -0.108 61.258 61.300 0.110 0.000 1.083 172 I CB 2.162 40.231 38.000 0.116 0.000 1.245 172 I HN 0.632 nan 8.210 nan 0.000 0.434 173 T N 2.947 117.547 114.554 0.076 0.000 2.864 173 T HA 0.684 5.034 4.350 -0.000 0.000 0.299 173 T C 0.403 175.130 174.700 0.045 0.000 1.166 173 T CA 0.354 62.486 62.100 0.053 0.000 1.007 173 T CB 1.790 70.688 68.868 0.050 0.000 1.219 173 T HN 0.982 nan 8.240 nan 0.000 0.506 174 G N 0.801 109.618 108.800 0.028 0.000 2.201 174 G HA2 0.106 4.066 3.960 -0.000 0.000 0.212 174 G HA3 0.106 4.066 3.960 -0.000 0.000 0.212 174 G C 0.347 175.254 174.900 0.013 0.000 0.994 174 G CA 0.126 45.239 45.100 0.022 0.000 0.644 174 G HN 1.279 nan 8.290 nan 0.000 0.508 175 A N 0.136 122.960 122.820 0.007 0.000 2.371 175 A HA 0.725 5.045 4.320 -0.000 0.000 0.257 175 A C 1.077 178.650 177.584 -0.017 0.000 1.089 175 A CA 0.684 52.716 52.037 -0.008 0.000 0.794 175 A CB 0.494 19.478 19.000 -0.026 0.000 1.029 175 A HN 0.250 nan 8.150 nan 0.000 0.488 176 K N 0.549 120.937 120.400 -0.020 0.000 2.355 176 K HA 0.236 4.556 4.320 -0.000 0.000 0.198 176 K C -0.473 176.112 176.600 -0.025 0.000 1.039 176 K CA 0.410 56.682 56.287 -0.025 0.000 1.075 176 K CB 0.230 32.714 32.500 -0.026 0.000 0.870 176 K HN 0.671 nan 8.250 nan 0.000 0.540 177 M N 0.471 120.050 119.600 -0.034 0.000 2.386 177 M HA 0.231 4.711 4.480 -0.000 0.000 0.293 177 M C 0.725 176.965 176.300 -0.101 0.000 1.120 177 M CA -0.347 54.928 55.300 -0.043 0.000 0.909 177 M CB 1.921 34.506 32.600 -0.025 0.000 1.661 177 M HN -0.014 nan 8.290 nan 0.000 0.452 178 R N -0.037 120.371 120.500 -0.154 0.000 2.152 178 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 178 R C 0.296 176.261 176.300 -0.557 0.000 1.117 178 R CA 1.659 57.536 56.100 -0.372 0.000 0.981 178 R CB -0.152 29.913 30.300 -0.390 0.000 0.870 178 R HN 0.468 nan 8.270 nan 0.000 0.451 179 D N 1.216 121.476 120.400 -0.234 0.000 2.218 179 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 179 D C 1.466 177.755 176.300 -0.019 0.000 0.976 179 D CA 1.180 55.146 54.000 -0.056 0.000 0.853 179 D CB -0.025 40.798 40.800 0.037 0.000 0.939 179 D HN 0.541 nan 8.370 nan 0.000 0.481 180 E N -0.265 119.903 120.200 -0.054 0.000 2.107 180 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 180 E C 1.916 178.523 176.600 0.012 0.000 0.982 180 E CA 0.915 57.314 56.400 -0.002 0.000 0.809 180 E CB 0.016 29.713 29.700 -0.005 0.000 0.756 180 E HN 0.155 nan 8.360 nan 0.000 0.459 181 T N 0.716 115.226 114.554 -0.073 0.000 2.708 181 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 181 T C 1.481 176.276 174.700 0.159 0.000 1.037 181 T CA 1.177 63.263 62.100 -0.023 0.000 1.146 181 T CB -0.309 68.461 68.868 -0.164 0.000 0.865 181 T HN 0.165 nan 8.240 nan 0.000 0.435 182 Y N 1.508 121.889 120.300 0.134 0.000 2.163 182 Y HA 0.049 4.599 4.550 0.000 0.000 0.288 182 Y C 2.479 178.477 175.900 0.163 0.000 1.136 182 Y CA 0.395 58.608 58.100 0.189 0.000 1.147 182 Y CB -0.876 37.688 38.460 0.172 0.000 0.987 182 Y HN 0.058 nan 8.280 nan 0.000 0.509 183 K N 0.746 121.298 120.400 0.253 0.000 2.057 183 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 183 K C 2.212 178.883 176.600 0.118 0.000 1.049 183 K CA 1.415 57.788 56.287 0.144 0.000 0.931 183 K CB -0.654 31.901 32.500 0.093 0.000 0.714 183 K HN 0.174 nan 8.250 nan 0.000 0.440 184 A N -0.111 122.789 122.820 0.133 0.000 1.877 184 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 184 A C 2.203 179.852 177.584 0.108 0.000 1.186 184 A CA 1.583 53.683 52.037 0.106 0.000 0.620 184 A CB -0.921 18.149 19.000 0.117 0.000 0.822 184 A HN 0.456 nan 8.150 nan 0.000 0.443 185 F N 1.001 120.995 119.950 0.073 0.000 2.102 185 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 185 F C 2.218 178.060 175.800 0.070 0.000 1.105 185 F CA 2.024 60.061 58.000 0.062 0.000 1.239 185 F CB -0.156 38.890 39.000 0.077 0.000 0.991 185 F HN 0.217 nan 8.300 nan 0.000 0.474 186 E N 0.444 120.607 120.200 -0.061 0.000 2.153 186 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 186 E C 1.887 178.412 176.600 -0.126 0.000 0.988 186 E CA 1.041 57.364 56.400 -0.129 0.000 0.811 186 E CB -0.625 29.094 29.700 0.031 0.000 0.746 186 E HN 0.457 nan 8.360 nan 0.000 0.466 187 N N 0.675 119.322 118.700 -0.088 0.000 2.142 187 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 187 N C 1.825 177.239 175.510 -0.160 0.000 1.023 187 N CA 0.555 53.552 53.050 -0.087 0.000 0.852 187 N CB -0.221 38.236 38.487 -0.051 0.000 0.998 187 N HN 0.120 nan 8.380 nan 0.000 0.424 188 I N -0.051 120.380 120.570 -0.231 0.000 2.716 188 I HA -0.119 4.051 4.170 -0.000 0.000 0.259 188 I C 1.831 177.799 176.117 -0.249 0.000 1.172 188 I CA 0.413 61.530 61.300 -0.306 0.000 1.478 188 I CB -0.366 37.423 38.000 -0.352 0.000 1.104 188 I HN 0.058 nan 8.210 nan 0.000 0.439 189 Y N 3.334 123.330 120.300 -0.507 0.000 2.069 189 Y HA -0.201 4.349 4.550 -0.000 0.000 0.278 189 Y C -0.704 175.105 175.900 -0.151 0.000 1.175 189 Y CA 2.145 59.984 58.100 -0.435 0.000 1.134 189 Y CB -1.932 36.122 38.460 -0.676 0.000 0.965 189 Y HN 0.224 nan 8.280 nan 0.000 0.498 190 P HA -0.070 nan 4.420 nan 0.000 0.233 190 P C 1.549 178.756 177.300 -0.155 0.000 1.167 190 P CA 1.299 64.260 63.100 -0.232 0.000 0.770 190 P CB 0.110 31.735 31.700 -0.124 0.000 0.837 191 V N 0.218 120.060 119.914 -0.121 0.000 2.446 191 V HA -0.120 4.000 4.120 -0.000 0.000 0.244 191 V C 2.698 178.835 176.094 0.071 0.000 1.039 191 V CA 1.163 63.441 62.300 -0.037 0.000 1.045 191 V CB -0.963 30.762 31.823 -0.163 0.000 0.681 191 V HN 0.005 nan 8.190 nan 0.000 0.459 192 L N 1.064 122.296 121.223 0.015 0.000 2.141 192 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 192 L C 2.691 179.704 176.870 0.239 0.000 1.094 192 L CA 1.713 56.657 54.840 0.173 0.000 0.763 192 L CB -0.829 41.313 42.059 0.139 0.000 0.908 192 L HN 0.550 nan 8.230 nan 0.000 0.437 193 S N -0.457 115.244 115.700 0.001 0.000 2.419 193 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 193 S C 1.584 175.999 174.600 -0.308 0.000 1.016 193 S CA 0.962 58.987 58.200 -0.291 0.000 0.974 193 S CB -0.339 62.605 63.200 -0.425 0.000 0.786 193 S HN 0.514 nan 8.310 nan 0.000 0.492 194 E N 0.127 120.159 120.200 -0.279 0.000 2.347 194 E HA 0.044 4.394 4.350 -0.000 0.000 0.196 194 E C -0.043 176.084 176.600 -0.788 0.000 1.008 194 E CA 0.685 56.766 56.400 -0.532 0.000 0.852 194 E CB -0.140 29.156 29.700 -0.673 0.000 0.783 194 E HN 0.696 nan 8.360 nan 0.000 0.505 195 F N 0.539 120.469 119.950 -0.032 0.000 2.855 195 F HA 0.238 4.765 4.527 0.000 0.000 0.317 195 F C 0.638 176.460 175.800 0.037 0.000 1.169 195 F CA -0.669 57.336 58.000 0.009 0.000 1.299 195 F CB 0.287 39.301 39.000 0.023 0.000 0.962 195 F HN -0.240 nan 8.300 nan 0.000 0.506 196 R N 2.797 123.316 120.500 0.032 0.000 2.643 196 R HA 0.269 4.609 4.340 -0.000 0.000 0.270 196 R C 0.058 176.395 176.300 0.062 0.000 1.061 196 R CA 0.051 56.173 56.100 0.036 0.000 1.107 196 R CB 0.640 30.757 30.300 -0.305 0.000 0.999 196 R HN 0.375 nan 8.270 nan 0.000 0.460 197 K N 0.000 120.468 120.400 0.114 0.000 2.780 197 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 197 K CA 0.000 56.337 56.287 0.083 0.000 0.838 197 K CB 0.000 32.558 32.500 0.097 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543