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 2vvt_1_A DATA FIRST_RESID -5 DATA SEQUENCE VPRGSHMSNQ EAIGLIDSGV GGLTVLKEAL KQLPNERLIY LGDTARCPYG DATA SEQUENCE PRPAEQVVQF TWEMADFLLK KRIKMLVIAC NTATAVALEE IKAALPIPVV DATA SEQUENCE GVILPGARAA VKVTKNNKIG VIGTLGTIKS ASYEIAIKSK APAIEVTSLA DATA SEQUENCE CPKFVPIVES NQYRSSVAKK IVAETLQALQ LKGLDTLILG CTHYPLLRPV DATA SEQUENCE IQNVMGSHVT LIDSGAETVG EVSMLLDYFD IAHTPXXXXX PHEFYTTGSA DATA SEQUENCE KMFEEIASSW LGIENLKAQQ IHLGG 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 -5 V HA 0.000 nan 4.120 nan 0.000 0.244 -5 V C 0.000 176.041 176.094 -0.088 0.000 1.182 -5 V CA 0.000 62.221 62.300 -0.132 0.000 1.235 -5 V CB 0.000 31.710 31.823 -0.188 0.000 1.184 -4 P HA -0.048 nan 4.420 nan 0.000 0.218 -4 P C 1.501 178.778 177.300 -0.038 0.000 1.146 -4 P CA 1.472 64.550 63.100 -0.035 0.000 0.813 -4 P CB 0.062 31.750 31.700 -0.020 0.000 0.778 -3 R N -1.137 119.336 120.500 -0.045 0.000 2.237 -3 R HA -0.001 4.339 4.340 0.000 0.000 0.219 -3 R C 1.359 177.631 176.300 -0.047 0.000 1.080 -3 R CA 1.268 57.344 56.100 -0.039 0.000 0.995 -3 R CB -0.399 29.880 30.300 -0.035 0.000 0.875 -3 R HN 0.289 nan 8.270 nan 0.000 0.462 -2 G N -0.568 108.191 108.800 -0.067 0.000 2.955 -2 G HA2 -0.279 3.681 3.960 0.000 0.000 0.230 -2 G HA3 -0.279 3.681 3.960 0.000 0.000 0.230 -2 G C -0.365 174.472 174.900 -0.105 0.000 1.587 -2 G CA -0.049 45.010 45.100 -0.067 0.000 1.216 -2 G HN 0.438 nan 8.290 nan 0.000 0.527 -1 S N 1.672 117.320 115.700 -0.087 0.000 2.669 -1 S HA 0.660 5.130 4.470 0.000 0.000 0.270 -1 S C 0.242 174.772 174.600 -0.116 0.000 1.225 -1 S CA -0.519 57.618 58.200 -0.106 0.000 0.991 -1 S CB 0.998 64.176 63.200 -0.037 0.000 0.987 -1 S HN 0.726 nan 8.310 nan 0.000 0.552 0 H N 0.439 119.504 119.070 -0.008 0.000 2.836 0 H HA 0.117 4.673 4.556 0.000 0.000 0.368 0 H C 0.554 175.869 175.328 -0.022 0.000 1.164 0 H CA 0.310 56.350 56.048 -0.013 0.000 1.425 0 H CB 0.231 29.990 29.762 -0.006 0.000 1.414 0 H HN 0.551 nan 8.280 nan 0.000 0.614 1 M N 1.028 120.697 119.600 0.114 0.000 2.252 1 M HA -0.120 4.360 4.480 0.000 0.000 0.329 1 M C 1.743 178.061 176.300 0.030 0.000 1.101 1 M CA 0.219 55.541 55.300 0.036 0.000 1.117 1 M CB 0.528 33.125 32.600 -0.004 0.000 1.563 1 M HN 0.587 nan 8.290 nan 0.000 0.445 2 S N 1.764 117.474 115.700 0.017 0.000 2.365 2 S HA -0.176 4.294 4.470 0.000 0.000 0.225 2 S C 1.519 176.122 174.600 0.005 0.000 1.039 2 S CA 1.911 60.121 58.200 0.016 0.000 1.033 2 S CB -0.451 62.756 63.200 0.012 0.000 0.887 2 S HN 0.832 nan 8.310 nan 0.000 0.447 3 N N 0.783 119.473 118.700 -0.016 0.000 2.453 3 N HA -0.114 4.626 4.740 0.000 0.000 0.183 3 N C 1.049 176.500 175.510 -0.098 0.000 1.041 3 N CA 0.667 53.699 53.050 -0.030 0.000 0.900 3 N CB -0.268 38.199 38.487 -0.033 0.000 0.961 3 N HN 0.362 nan 8.380 nan 0.000 0.443 4 Q N 0.332 120.038 119.800 -0.157 0.000 2.425 4 Q HA 0.143 4.483 4.340 0.000 0.000 0.204 4 Q C 0.054 176.001 176.000 -0.088 0.000 0.933 4 Q CA 0.301 55.917 55.803 -0.310 0.000 0.939 4 Q CB 0.281 28.838 28.738 -0.302 0.000 1.044 4 Q HN 0.494 nan 8.270 nan 0.000 0.513 5 E N 0.881 121.072 120.200 -0.016 0.000 2.392 5 E HA 0.317 4.668 4.350 0.000 0.000 0.256 5 E C -0.252 176.381 176.600 0.056 0.000 1.145 5 E CA -0.094 56.314 56.400 0.012 0.000 0.929 5 E CB 0.700 30.424 29.700 0.040 0.000 0.998 5 E HN 0.098 nan 8.360 nan 0.000 0.442 6 A N 1.858 124.704 122.820 0.044 0.000 2.332 6 A HA 0.375 4.695 4.320 0.000 0.000 0.258 6 A C 0.266 177.883 177.584 0.055 0.000 1.087 6 A CA -0.372 51.700 52.037 0.059 0.000 0.802 6 A CB 0.172 19.202 19.000 0.050 0.000 1.042 6 A HN 0.519 nan 8.150 nan 0.000 0.489 7 I N 1.208 121.813 120.570 0.058 0.000 2.365 7 I HA 0.408 4.578 4.170 0.000 0.000 0.291 7 I C 0.982 177.125 176.117 0.043 0.000 1.004 7 I CA -0.075 61.253 61.300 0.047 0.000 1.311 7 I CB 1.424 39.453 38.000 0.048 0.000 1.401 7 I HN 0.671 nan 8.210 nan 0.000 0.491 8 G N 6.533 115.354 108.800 0.035 0.000 2.367 8 G HA2 0.664 4.624 3.960 0.000 0.000 0.314 8 G HA3 0.664 4.624 3.960 0.000 0.000 0.314 8 G C -1.072 173.843 174.900 0.024 0.000 1.130 8 G CA -0.366 44.755 45.100 0.035 0.000 0.864 8 G HN 0.314 nan 8.290 nan 0.000 0.486 9 L N 2.021 123.255 121.223 0.018 0.000 2.385 9 L HA 0.577 4.917 4.340 0.000 0.000 0.273 9 L C 0.129 176.885 176.870 -0.191 0.000 0.990 9 L CA -0.723 54.105 54.840 -0.020 0.000 0.821 9 L CB 2.009 44.137 42.059 0.115 0.000 1.279 9 L HN 0.634 nan 8.230 nan 0.000 0.412 10 I N -1.197 119.268 120.570 -0.174 0.000 2.569 10 I HA 0.909 5.079 4.170 0.000 0.000 0.296 10 I C -1.273 174.724 176.117 -0.201 0.000 1.028 10 I CA -0.446 60.720 61.300 -0.224 0.000 1.082 10 I CB 2.222 40.166 38.000 -0.094 0.000 1.264 10 I HN 0.558 nan 8.210 nan 0.000 0.429 11 D N 2.141 122.394 120.400 -0.244 0.000 2.622 11 D HA 0.274 4.914 4.640 0.000 0.000 0.255 11 D C 0.498 176.666 176.300 -0.220 0.000 1.246 11 D CA -0.107 53.796 54.000 -0.162 0.000 0.795 11 D CB 2.266 43.032 40.800 -0.056 0.000 1.369 11 D HN 0.626 nan 8.370 nan 0.000 0.425 12 S N 0.082 115.552 115.700 -0.383 0.000 2.555 12 S HA 0.393 4.864 4.470 0.000 0.000 0.230 12 S C 1.086 175.534 174.600 -0.253 0.000 0.978 12 S CA 1.001 58.789 58.200 -0.685 0.000 0.934 12 S CB -0.091 62.409 63.200 -1.166 0.000 0.766 12 S HN 0.701 nan 8.310 nan 0.000 0.533 13 G N 0.656 109.431 108.800 -0.042 0.000 2.637 13 G HA2 0.269 4.229 3.960 0.000 0.000 0.112 13 G HA3 0.269 4.229 3.960 0.000 0.000 0.112 13 G C 0.387 175.429 174.900 0.236 0.000 1.181 13 G CA -0.006 45.154 45.100 0.100 0.000 1.150 13 G HN 0.758 nan 8.290 nan 0.000 0.561 14 V N -0.245 119.708 119.914 0.066 0.000 3.354 14 V HA 0.384 4.504 4.120 0.000 0.000 0.258 14 V C 2.460 178.405 176.094 -0.248 0.000 1.159 14 V CA 2.017 64.230 62.300 -0.146 0.000 1.125 14 V CB -0.270 31.309 31.823 -0.408 0.000 0.774 14 V HN 1.145 nan 8.190 nan 0.000 0.464 15 G N 1.587 110.229 108.800 -0.262 0.000 2.442 15 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 15 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 15 G C 1.496 176.250 174.900 -0.243 0.000 1.141 15 G CA 0.879 45.643 45.100 -0.560 0.000 0.763 15 G HN 0.745 nan 8.290 nan 0.000 0.554 16 G N 0.531 109.353 108.800 0.037 0.000 2.586 16 G HA2 -0.039 3.921 3.960 0.000 0.000 0.215 16 G HA3 -0.039 3.921 3.960 0.000 0.000 0.215 16 G C 1.568 176.592 174.900 0.207 0.000 1.128 16 G CA 0.232 45.450 45.100 0.197 0.000 0.774 16 G HN 0.457 nan 8.290 nan 0.000 0.543 17 L N 1.314 122.513 121.223 -0.040 0.000 2.456 17 L HA -0.056 4.284 4.340 0.000 0.000 0.224 17 L C 3.160 180.147 176.870 0.194 0.000 1.148 17 L CA 1.291 56.081 54.840 -0.083 0.000 0.825 17 L CB -0.599 41.314 42.059 -0.243 0.000 0.937 17 L HN 0.381 nan 8.230 nan 0.000 0.450 18 T N -3.773 110.831 114.554 0.084 0.000 2.821 18 T HA -0.104 4.246 4.350 0.000 0.000 0.267 18 T C 1.754 176.569 174.700 0.192 0.000 1.046 18 T CA 1.108 63.349 62.100 0.234 0.000 1.139 18 T CB -0.502 68.405 68.868 0.065 0.000 0.871 18 T HN 0.118 nan 8.240 nan 0.000 0.454 19 V N 1.418 121.417 119.914 0.141 0.000 2.323 19 V HA 0.054 4.174 4.120 0.000 0.000 0.244 19 V C 2.589 178.759 176.094 0.126 0.000 1.041 19 V CA 1.333 63.709 62.300 0.126 0.000 1.025 19 V CB -0.844 31.053 31.823 0.124 0.000 0.656 19 V HN 0.407 nan 8.190 nan 0.000 0.451 20 L N 0.216 121.531 121.223 0.154 0.000 2.042 20 L HA -0.217 4.123 4.340 0.000 0.000 0.210 20 L C 2.562 179.465 176.870 0.055 0.000 1.076 20 L CA 2.086 56.992 54.840 0.111 0.000 0.749 20 L CB -0.376 41.746 42.059 0.105 0.000 0.893 20 L HN 0.245 nan 8.230 nan 0.000 0.432 21 K N -0.682 119.769 120.400 0.085 0.000 2.147 21 K HA -0.189 4.131 4.320 0.000 0.000 0.205 21 K C 1.950 178.535 176.600 -0.027 0.000 1.049 21 K CA 1.327 57.602 56.287 -0.020 0.000 0.936 21 K CB 0.025 32.459 32.500 -0.109 0.000 0.722 21 K HN 0.353 nan 8.250 nan 0.000 0.446 22 E N 0.079 120.295 120.200 0.026 0.000 2.150 22 E HA -0.151 4.199 4.350 0.000 0.000 0.193 22 E C 1.857 178.463 176.600 0.010 0.000 0.985 22 E CA 1.042 57.453 56.400 0.018 0.000 0.814 22 E CB -0.049 29.678 29.700 0.044 0.000 0.752 22 E HN 0.413 nan 8.360 nan 0.000 0.466 23 A N 1.109 123.937 122.820 0.014 0.000 1.930 23 A HA -0.087 4.233 4.320 0.000 0.000 0.217 23 A C 2.329 179.902 177.584 -0.018 0.000 1.175 23 A CA 0.707 52.747 52.037 0.004 0.000 0.627 23 A CB -0.574 18.429 19.000 0.005 0.000 0.815 23 A HN 0.156 nan 8.150 nan 0.000 0.443 24 L N -0.661 120.537 121.223 -0.042 0.000 2.083 24 L HA -0.203 4.137 4.340 0.000 0.000 0.209 24 L C 2.609 179.466 176.870 -0.023 0.000 1.083 24 L CA 1.978 56.793 54.840 -0.041 0.000 0.752 24 L CB -0.368 41.656 42.059 -0.058 0.000 0.899 24 L HN 0.497 nan 8.230 nan 0.000 0.433 25 K N -0.048 120.334 120.400 -0.029 0.000 2.044 25 K HA -0.122 4.198 4.320 0.000 0.000 0.204 25 K C 2.037 178.632 176.600 -0.008 0.000 1.049 25 K CA 1.050 57.322 56.287 -0.026 0.000 0.945 25 K CB 0.121 32.599 32.500 -0.036 0.000 0.724 25 K HN 0.295 nan 8.250 nan 0.000 0.440 26 Q N -0.404 119.396 119.800 0.001 0.000 2.376 26 Q HA 0.137 4.477 4.340 0.000 0.000 0.206 26 Q C 0.294 176.305 176.000 0.018 0.000 0.921 26 Q CA 0.403 56.213 55.803 0.011 0.000 0.911 26 Q CB 0.736 29.485 28.738 0.018 0.000 1.032 26 Q HN 0.238 nan 8.270 nan 0.000 0.510 27 L N 1.492 122.725 121.223 0.017 0.000 2.913 27 L HA 0.222 4.562 4.340 0.000 0.000 0.283 27 L C -1.849 175.034 176.870 0.021 0.000 1.336 27 L CA -0.949 53.906 54.840 0.025 0.000 0.815 27 L CB 1.076 43.154 42.059 0.031 0.000 1.188 27 L HN -0.045 nan 8.230 nan 0.000 0.551 28 P HA -0.118 nan 4.420 nan 0.000 0.222 28 P C 0.675 177.982 177.300 0.012 0.000 1.147 28 P CA 1.154 64.269 63.100 0.024 0.000 0.790 28 P CB 0.265 31.974 31.700 0.015 0.000 0.780 29 N N -0.311 118.388 118.700 -0.002 0.000 2.457 29 N HA -0.029 4.711 4.740 0.000 0.000 0.180 29 N C 0.639 176.048 175.510 -0.168 0.000 1.050 29 N CA 0.736 53.757 53.050 -0.049 0.000 0.906 29 N CB -0.176 38.327 38.487 0.027 0.000 0.968 29 N HN 0.292 nan 8.380 nan 0.000 0.445 30 E N 1.058 121.224 120.200 -0.057 0.000 2.331 30 E HA 0.095 4.445 4.350 0.000 0.000 0.272 30 E C 0.227 176.817 176.600 -0.016 0.000 1.036 30 E CA -0.250 56.122 56.400 -0.047 0.000 0.864 30 E CB 1.646 31.372 29.700 0.042 0.000 1.035 30 E HN 0.111 nan 8.360 nan 0.000 0.408 31 R N 2.878 123.346 120.500 -0.054 0.000 2.357 31 R HA 0.365 4.705 4.340 0.000 0.000 0.296 31 R C -0.573 175.819 176.300 0.153 0.000 1.052 31 R CA -0.332 55.811 56.100 0.071 0.000 0.988 31 R CB 0.417 30.697 30.300 -0.033 0.000 1.025 31 R HN 0.396 nan 8.270 nan 0.000 0.469 32 L N 5.667 127.062 121.223 0.286 0.000 2.346 32 L HA 0.558 4.898 4.340 0.000 0.000 0.274 32 L C -0.458 176.415 176.870 0.005 0.000 1.007 32 L CA -0.959 53.911 54.840 0.050 0.000 0.818 32 L CB 2.096 44.050 42.059 -0.175 0.000 1.284 32 L HN 0.576 nan 8.230 nan 0.000 0.424 33 I N 2.121 122.701 120.570 0.017 0.000 2.447 33 I HA 0.338 4.508 4.170 0.000 0.000 0.287 33 I C -1.354 174.828 176.117 0.107 0.000 1.023 33 I CA -0.612 60.715 61.300 0.045 0.000 1.083 33 I CB 2.037 40.117 38.000 0.133 0.000 1.245 33 I HN 0.462 nan 8.210 nan 0.000 0.434 34 Y N 7.359 127.634 120.300 -0.041 0.000 2.393 34 Y HA 0.702 5.252 4.550 0.000 0.000 0.341 34 Y C -1.538 174.475 175.900 0.188 0.000 0.988 34 Y CA -0.963 57.181 58.100 0.074 0.000 1.078 34 Y CB 1.772 40.304 38.460 0.120 0.000 1.203 34 Y HN 0.486 nan 8.280 nan 0.000 0.453 35 L N 5.759 126.837 121.223 -0.241 0.000 2.406 35 L HA 0.844 5.184 4.340 0.000 0.000 0.272 35 L C -0.890 175.786 176.870 -0.324 0.000 0.980 35 L CA -0.259 54.520 54.840 -0.103 0.000 0.831 35 L CB 1.794 43.837 42.059 -0.026 0.000 1.253 35 L HN 0.745 nan 8.230 nan 0.000 0.406 36 G N 2.084 110.876 108.800 -0.013 0.000 2.478 36 G HA2 0.338 4.299 3.960 0.000 0.000 0.317 36 G HA3 0.338 4.299 3.960 0.000 0.000 0.317 36 G C -0.855 174.070 174.900 0.041 0.000 1.259 36 G CA -0.406 44.742 45.100 0.080 0.000 0.933 36 G HN 0.596 nan 8.290 nan 0.000 0.478 37 D N 2.308 122.688 120.400 -0.033 0.000 2.934 37 D HA 0.044 4.684 4.640 0.000 0.000 0.237 37 D C 2.196 178.487 176.300 -0.015 0.000 1.158 37 D CA 0.243 54.224 54.000 -0.033 0.000 0.971 37 D CB 0.095 40.910 40.800 0.024 0.000 1.123 37 D HN 0.367 nan 8.370 nan 0.000 0.467 38 T N -2.107 112.468 114.554 0.035 0.000 2.803 38 T HA -0.220 4.130 4.350 0.000 0.000 0.269 38 T C 1.914 176.631 174.700 0.028 0.000 1.052 38 T CA 1.113 63.246 62.100 0.055 0.000 1.136 38 T CB -0.203 68.738 68.868 0.121 0.000 0.864 38 T HN 0.156 nan 8.240 nan 0.000 0.467 39 A N 1.588 124.410 122.820 0.002 0.000 2.070 39 A HA 0.071 4.391 4.320 0.000 0.000 0.220 39 A C 2.402 179.972 177.584 -0.025 0.000 1.159 39 A CA 1.019 53.048 52.037 -0.013 0.000 0.656 39 A CB -0.378 18.600 19.000 -0.038 0.000 0.800 39 A HN 0.622 nan 8.150 nan 0.000 0.453 40 R N -2.206 118.283 120.500 -0.019 0.000 2.509 40 R HA 0.161 4.501 4.340 0.000 0.000 0.297 40 R C 0.091 176.500 176.300 0.182 0.000 0.951 40 R CA -0.213 55.897 56.100 0.016 0.000 1.103 40 R CB -0.060 30.118 30.300 -0.203 0.000 1.283 40 R HN 0.430 nan 8.270 nan 0.000 0.534 41 C N 3.620 122.979 119.300 0.098 0.000 2.657 41 C HA 0.223 4.683 4.460 0.000 0.000 0.420 41 C C -1.650 173.398 174.990 0.097 0.000 1.323 41 C CA -1.254 57.804 59.018 0.067 0.000 1.894 41 C CB 0.126 27.861 27.740 -0.009 0.000 2.681 41 C HN 0.290 nan 8.230 nan 0.000 0.613 42 P HA 0.228 nan 4.420 nan 0.000 0.286 42 P C -0.456 177.024 177.300 0.300 0.000 1.261 42 P CA -0.186 62.982 63.100 0.114 0.000 0.821 42 P CB 0.594 32.326 31.700 0.054 0.000 1.013 43 Y N 0.701 121.038 120.300 0.062 0.000 2.475 43 Y HA 0.055 4.605 4.550 0.000 0.000 0.289 43 Y C 2.627 178.544 175.900 0.028 0.000 1.121 43 Y CA 0.787 58.929 58.100 0.071 0.000 1.257 43 Y CB -1.569 36.935 38.460 0.072 0.000 1.026 43 Y HN 0.493 nan 8.280 nan 0.000 0.555 44 G N 1.969 110.867 108.800 0.162 0.000 2.624 44 G HA2 -0.279 3.681 3.960 0.000 0.000 0.221 44 G HA3 -0.279 3.681 3.960 0.000 0.000 0.221 44 G C -0.494 174.439 174.900 0.055 0.000 1.169 44 G CA 1.300 46.445 45.100 0.074 0.000 0.771 44 G HN 0.332 nan 8.290 nan 0.000 0.598 45 P HA 0.142 nan 4.420 nan 0.000 0.255 45 P C 0.456 177.772 177.300 0.026 0.000 1.248 45 P CA -0.090 63.031 63.100 0.035 0.000 0.807 45 P CB 0.321 32.043 31.700 0.037 0.000 1.150 46 R N 1.093 121.611 120.500 0.031 0.000 2.582 46 R HA 0.368 4.708 4.340 0.000 0.000 0.271 46 R C -2.086 174.181 176.300 -0.054 0.000 1.078 46 R CA -1.779 54.315 56.100 -0.010 0.000 1.127 46 R CB -0.731 29.549 30.300 -0.033 0.000 1.038 46 R HN 0.054 nan 8.270 nan 0.000 0.500 47 P HA -0.022 nan 4.420 nan 0.000 0.269 47 P C 0.014 177.234 177.300 -0.134 0.000 1.209 47 P CA 0.179 63.225 63.100 -0.090 0.000 0.776 47 P CB 0.695 32.340 31.700 -0.091 0.000 0.876 48 A N 3.470 126.228 122.820 -0.103 0.000 1.917 48 A HA -0.280 4.040 4.320 0.000 0.000 0.219 48 A C 1.941 179.431 177.584 -0.157 0.000 1.182 48 A CA 2.309 54.278 52.037 -0.114 0.000 0.633 48 A CB -1.232 17.724 19.000 -0.073 0.000 0.819 48 A HN 0.708 nan 8.150 nan 0.000 0.448 49 E N -0.128 119.985 120.200 -0.144 0.000 2.118 49 E HA -0.256 4.095 4.350 0.000 0.000 0.195 49 E C 1.979 178.416 176.600 -0.271 0.000 0.992 49 E CA 1.698 58.005 56.400 -0.155 0.000 0.804 49 E CB -0.563 29.070 29.700 -0.112 0.000 0.741 49 E HN 0.736 nan 8.360 nan 0.000 0.458 50 Q N 0.366 119.933 119.800 -0.387 0.000 2.046 50 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 50 Q C 2.408 177.753 176.000 -1.092 0.000 0.975 50 Q CA 1.732 57.071 55.803 -0.774 0.000 0.836 50 Q CB -0.009 28.313 28.738 -0.694 0.000 0.896 50 Q HN 0.298 nan 8.270 nan 0.000 0.428 51 V N 0.243 119.738 119.914 -0.698 0.000 2.332 51 V HA -0.244 3.876 4.120 0.000 0.000 0.248 51 V C 2.308 178.173 176.094 -0.380 0.000 1.055 51 V CA 1.446 63.375 62.300 -0.617 0.000 1.038 51 V CB -0.530 31.087 31.823 -0.344 0.000 0.651 51 V HN 0.184 nan 8.190 nan 0.000 0.450 52 V N -0.208 119.555 119.914 -0.251 0.000 2.343 52 V HA -0.349 3.771 4.120 0.000 0.000 0.247 52 V C 2.449 178.544 176.094 0.001 0.000 1.051 52 V CA 2.421 64.660 62.300 -0.102 0.000 1.036 52 V CB -0.715 31.091 31.823 -0.029 0.000 0.654 52 V HN 0.635 nan 8.190 nan 0.000 0.451 53 Q N -0.511 119.231 119.800 -0.098 0.000 2.030 53 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 53 Q C 2.252 178.361 176.000 0.183 0.000 0.986 53 Q CA 2.127 57.946 55.803 0.027 0.000 0.843 53 Q CB -0.159 28.519 28.738 -0.099 0.000 0.904 53 Q HN 0.562 nan 8.270 nan 0.000 0.420 54 F N 0.545 120.464 119.950 -0.053 0.000 2.186 54 F HA -0.106 4.421 4.527 0.000 0.000 0.299 54 F C 2.540 178.366 175.800 0.043 0.000 1.090 54 F CA 1.405 59.375 58.000 -0.049 0.000 1.307 54 F CB -1.252 37.616 39.000 -0.221 0.000 1.019 54 F HN 0.095 nan 8.300 nan 0.000 0.489 55 T N -1.321 113.344 114.554 0.185 0.000 2.821 55 T HA -0.219 4.131 4.350 0.000 0.000 0.267 55 T C 1.841 176.594 174.700 0.090 0.000 1.046 55 T CA 1.205 63.378 62.100 0.121 0.000 1.139 55 T CB -0.639 68.232 68.868 0.004 0.000 0.871 55 T HN 0.331 nan 8.240 nan 0.000 0.454 56 W N 1.800 123.129 121.300 0.049 0.000 2.358 56 W HA -0.092 4.568 4.660 0.000 0.000 0.303 56 W C 2.442 178.992 176.519 0.052 0.000 1.208 56 W CA 0.679 58.046 57.345 0.036 0.000 1.274 56 W CB -0.038 29.431 29.460 0.014 0.000 1.138 56 W HN 0.374 nan 8.180 nan 0.000 0.515 57 E N -0.366 120.034 120.200 0.334 0.000 2.077 57 E HA -0.270 4.080 4.350 0.000 0.000 0.193 57 E C 2.098 178.807 176.600 0.181 0.000 0.989 57 E CA 1.548 58.076 56.400 0.213 0.000 0.800 57 E CB -0.463 29.323 29.700 0.143 0.000 0.746 57 E HN 0.378 nan 8.360 nan 0.000 0.452 58 M N 0.348 120.041 119.600 0.156 0.000 2.132 58 M HA -0.128 4.352 4.480 0.000 0.000 0.263 58 M C 2.557 178.946 176.300 0.149 0.000 1.065 58 M CA 1.335 56.702 55.300 0.112 0.000 1.122 58 M CB -0.283 32.358 32.600 0.068 0.000 1.365 58 M HN 0.132 nan 8.290 nan 0.000 0.411 59 A N 0.424 123.326 122.820 0.136 0.000 1.902 59 A HA -0.183 4.137 4.320 0.000 0.000 0.217 59 A C 1.744 179.435 177.584 0.179 0.000 1.181 59 A CA 1.916 54.019 52.037 0.110 0.000 0.623 59 A CB -0.725 18.280 19.000 0.008 0.000 0.818 59 A HN 0.370 nan 8.150 nan 0.000 0.443 60 D N -1.075 119.482 120.400 0.262 0.000 2.123 60 D HA -0.153 4.487 4.640 0.000 0.000 0.196 60 D C 1.617 177.997 176.300 0.134 0.000 0.992 60 D CA 1.281 55.401 54.000 0.200 0.000 0.833 60 D CB -0.427 40.486 40.800 0.189 0.000 0.954 60 D HN 0.494 nan 8.370 nan 0.000 0.455 61 F N 1.092 121.046 119.950 0.007 0.000 2.102 61 F HA -0.136 4.391 4.527 0.000 0.000 0.298 61 F C 2.168 177.916 175.800 -0.086 0.000 1.105 61 F CA 1.209 59.173 58.000 -0.061 0.000 1.239 61 F CB -0.086 38.856 39.000 -0.097 0.000 0.991 61 F HN -0.105 nan 8.300 nan 0.000 0.474 62 L N -0.348 120.900 121.223 0.042 0.000 2.179 62 L HA -0.158 4.182 4.340 0.000 0.000 0.208 62 L C 2.368 179.189 176.870 -0.081 0.000 1.096 62 L CA 0.661 55.468 54.840 -0.056 0.000 0.779 62 L CB -0.668 41.418 42.059 0.046 0.000 0.922 62 L HN 0.242 nan 8.230 nan 0.000 0.443 63 L N -0.103 121.103 121.223 -0.028 0.000 2.127 63 L HA -0.221 4.119 4.340 0.000 0.000 0.211 63 L C 2.311 179.142 176.870 -0.064 0.000 1.089 63 L CA 1.049 55.878 54.840 -0.019 0.000 0.757 63 L CB -0.364 41.714 42.059 0.031 0.000 0.899 63 L HN 0.156 nan 8.230 nan 0.000 0.434 64 K N 0.212 120.537 120.400 -0.126 0.000 2.442 64 K HA -0.066 4.254 4.320 0.000 0.000 0.198 64 K C 1.399 177.897 176.600 -0.171 0.000 1.042 64 K CA 0.920 57.115 56.287 -0.153 0.000 0.958 64 K CB -0.140 32.235 32.500 -0.209 0.000 0.766 64 K HN 0.254 nan 8.250 nan 0.000 0.474 65 K N 0.336 120.624 120.400 -0.186 0.000 2.410 65 K HA 0.202 4.522 4.320 0.000 0.000 0.200 65 K C -0.391 176.183 176.600 -0.043 0.000 1.023 65 K CA -0.120 56.089 56.287 -0.131 0.000 1.149 65 K CB 0.369 32.770 32.500 -0.165 0.000 0.859 65 K HN 0.044 nan 8.250 nan 0.000 0.514 66 R N 0.973 121.453 120.500 -0.034 0.000 3.776 66 R HA -0.142 4.198 4.340 0.000 0.000 0.312 66 R C 0.246 176.555 176.300 0.014 0.000 1.181 66 R CA 0.560 56.659 56.100 -0.000 0.000 0.836 66 R CB -2.564 27.750 30.300 0.024 0.000 1.324 66 R HN 0.413 nan 8.270 nan 0.000 0.501 67 I N -0.716 119.857 120.570 0.005 0.000 2.752 67 I HA -0.035 4.135 4.170 0.000 0.000 0.287 67 I C 1.538 177.664 176.117 0.015 0.000 1.188 67 I CA 0.316 61.626 61.300 0.016 0.000 1.427 67 I CB 0.638 38.646 38.000 0.014 0.000 1.365 67 I HN 0.172 nan 8.210 nan 0.000 0.585 68 K N 5.302 125.715 120.400 0.021 0.000 2.400 68 K HA 0.276 4.596 4.320 0.000 0.000 0.194 68 K C 0.256 176.860 176.600 0.006 0.000 1.033 68 K CA 0.246 56.541 56.287 0.015 0.000 1.021 68 K CB 0.415 32.930 32.500 0.025 0.000 0.808 68 K HN 0.847 nan 8.250 nan 0.000 0.505 69 M N 0.999 120.606 119.600 0.011 0.000 2.426 69 M HA 0.291 4.771 4.480 0.000 0.000 0.289 69 M C -2.363 173.940 176.300 0.005 0.000 1.168 69 M CA -1.070 54.233 55.300 0.005 0.000 0.933 69 M CB 2.126 34.736 32.600 0.018 0.000 1.750 69 M HN 0.085 nan 8.290 nan 0.000 0.494 70 L N 4.759 125.977 121.223 -0.008 0.000 2.333 70 L HA 0.772 5.112 4.340 0.000 0.000 0.280 70 L C -1.727 175.132 176.870 -0.019 0.000 1.004 70 L CA -0.418 54.413 54.840 -0.015 0.000 0.820 70 L CB 2.020 44.060 42.059 -0.032 0.000 1.247 70 L HN 0.535 nan 8.230 nan 0.000 0.416 71 V N 6.603 126.511 119.914 -0.010 0.000 2.384 71 V HA 0.403 4.523 4.120 0.000 0.000 0.287 71 V C 0.260 176.341 176.094 -0.023 0.000 1.020 71 V CA -0.472 61.824 62.300 -0.007 0.000 0.850 71 V CB 1.461 33.296 31.823 0.020 0.000 0.987 71 V HN 0.588 nan 8.190 nan 0.000 0.436 72 I N 4.484 125.032 120.570 -0.036 0.000 2.278 72 I HA 0.226 4.396 4.170 0.000 0.000 0.296 72 I C 1.489 177.596 176.117 -0.016 0.000 1.121 72 I CA -0.084 61.191 61.300 -0.041 0.000 1.267 72 I CB 1.043 39.007 38.000 -0.061 0.000 1.447 72 I HN 0.755 nan 8.210 nan 0.000 0.509 73 A N 4.881 127.698 122.820 -0.005 0.000 2.066 73 A HA -0.103 4.217 4.320 0.000 0.000 0.218 73 A C 1.220 178.819 177.584 0.026 0.000 1.157 73 A CA 0.328 52.384 52.037 0.032 0.000 0.670 73 A CB -0.169 18.881 19.000 0.084 0.000 0.804 73 A HN 0.719 nan 8.150 nan 0.000 0.453 74 C N 0.853 120.157 119.300 0.005 0.000 2.415 74 C HA 0.369 4.830 4.460 0.000 0.000 0.369 74 C C 1.413 176.412 174.990 0.015 0.000 1.279 74 C CA -0.670 58.351 59.018 0.005 0.000 1.886 74 C CB -1.100 26.634 27.740 -0.010 0.000 2.468 74 C HN 0.638 nan 8.230 nan 0.000 0.553 75 N N 2.201 120.910 118.700 0.015 0.000 2.244 75 N HA -0.093 4.647 4.740 0.000 0.000 0.183 75 N C 1.701 177.231 175.510 0.034 0.000 1.016 75 N CA 1.858 54.925 53.050 0.029 0.000 0.866 75 N CB -0.075 38.445 38.487 0.054 0.000 0.980 75 N HN 0.775 nan 8.380 nan 0.000 0.430 76 T N 0.036 114.619 114.554 0.048 0.000 2.737 76 T HA -0.015 4.335 4.350 0.000 0.000 0.265 76 T C 2.016 176.768 174.700 0.087 0.000 1.038 76 T CA 1.212 63.357 62.100 0.076 0.000 1.144 76 T CB -0.434 68.506 68.868 0.121 0.000 0.866 76 T HN 0.324 nan 8.240 nan 0.000 0.434 77 A N 1.417 124.318 122.820 0.135 0.000 1.902 77 A HA -0.119 4.201 4.320 0.000 0.000 0.217 77 A C 2.554 180.139 177.584 0.001 0.000 1.181 77 A CA 2.046 54.149 52.037 0.110 0.000 0.623 77 A CB -1.330 17.776 19.000 0.176 0.000 0.818 77 A HN 0.454 nan 8.150 nan 0.000 0.443 78 T N 0.450 114.995 114.554 -0.015 0.000 2.720 78 T HA -0.101 4.249 4.350 0.000 0.000 0.268 78 T C 2.189 176.843 174.700 -0.077 0.000 1.037 78 T CA 1.709 63.772 62.100 -0.061 0.000 1.144 78 T CB -0.495 68.333 68.868 -0.068 0.000 0.864 78 T HN 0.622 nan 8.240 nan 0.000 0.444 79 A N 0.985 123.770 122.820 -0.058 0.000 1.940 79 A HA -0.065 4.255 4.320 0.000 0.000 0.219 79 A C 2.522 180.070 177.584 -0.059 0.000 1.176 79 A CA 2.049 54.048 52.037 -0.064 0.000 0.631 79 A CB -0.643 18.344 19.000 -0.022 0.000 0.814 79 A HN 0.555 nan 8.150 nan 0.000 0.446 80 V N -5.426 114.455 119.914 -0.054 0.000 3.570 80 V HA 0.623 4.743 4.120 0.000 0.000 0.257 80 V C 1.828 177.875 176.094 -0.078 0.000 1.272 80 V CA 0.981 63.245 62.300 -0.061 0.000 1.079 80 V CB -0.064 31.722 31.823 -0.061 0.000 0.829 80 V HN 0.455 nan 8.190 nan 0.000 0.454 81 A N 0.089 122.849 122.820 -0.101 0.000 2.259 81 A HA 0.390 4.710 4.320 0.000 0.000 0.213 81 A C 1.732 179.199 177.584 -0.194 0.000 1.209 81 A CA 0.769 52.710 52.037 -0.159 0.000 0.910 81 A CB 0.074 18.955 19.000 -0.199 0.000 0.946 81 A HN 0.432 nan 8.150 nan 0.000 0.497 82 L N 0.713 121.848 121.223 -0.147 0.000 2.017 82 L HA -0.135 4.205 4.340 0.000 0.000 0.208 82 L C 2.118 178.909 176.870 -0.132 0.000 1.073 82 L CA 2.794 57.546 54.840 -0.147 0.000 0.745 82 L CB -0.534 41.456 42.059 -0.114 0.000 0.894 82 L HN 0.573 nan 8.230 nan 0.000 0.432 83 E N -0.599 119.543 120.200 -0.096 0.000 2.058 83 E HA -0.319 4.031 4.350 0.000 0.000 0.194 83 E C 2.127 178.696 176.600 -0.052 0.000 0.997 83 E CA 1.678 58.039 56.400 -0.065 0.000 0.801 83 E CB -0.184 29.489 29.700 -0.045 0.000 0.746 83 E HN 0.726 nan 8.360 nan 0.000 0.450 84 E N 0.175 120.344 120.200 -0.053 0.000 2.072 84 E HA -0.165 4.185 4.350 0.000 0.000 0.191 84 E C 2.240 178.836 176.600 -0.005 0.000 0.985 84 E CA 1.061 57.472 56.400 0.019 0.000 0.801 84 E CB -0.057 29.690 29.700 0.078 0.000 0.750 84 E HN 0.347 nan 8.360 nan 0.000 0.452 85 I N 0.956 121.368 120.570 -0.264 0.000 2.252 85 I HA -0.241 3.929 4.170 0.000 0.000 0.245 85 I C 2.724 178.734 176.117 -0.178 0.000 1.102 85 I CA 1.065 62.073 61.300 -0.486 0.000 1.385 85 I CB -0.301 37.224 38.000 -0.791 0.000 1.064 85 I HN 0.104 nan 8.210 nan 0.000 0.414 86 K N 1.588 121.908 120.400 -0.133 0.000 2.032 86 K HA -0.214 4.106 4.320 0.000 0.000 0.209 86 K C 2.173 178.759 176.600 -0.022 0.000 1.048 86 K CA 1.721 57.965 56.287 -0.073 0.000 0.927 86 K CB -0.144 32.315 32.500 -0.069 0.000 0.712 86 K HN 0.289 nan 8.250 nan 0.000 0.441 87 A N 0.511 123.331 122.820 -0.001 0.000 2.019 87 A HA -0.041 4.279 4.320 0.000 0.000 0.219 87 A C 2.140 179.760 177.584 0.060 0.000 1.164 87 A CA 1.741 53.794 52.037 0.026 0.000 0.644 87 A CB -0.483 18.536 19.000 0.033 0.000 0.805 87 A HN 0.498 nan 8.150 nan 0.000 0.449 88 A N -1.181 121.709 122.820 0.116 0.000 2.095 88 A HA 0.482 4.802 4.320 0.000 0.000 0.212 88 A C 0.843 178.520 177.584 0.154 0.000 1.162 88 A CA 0.035 52.182 52.037 0.184 0.000 0.753 88 A CB -0.067 19.180 19.000 0.410 0.000 0.840 88 A HN 0.382 nan 8.150 nan 0.000 0.468 89 L N 0.204 121.494 121.223 0.111 0.000 2.334 89 L HA 0.318 4.658 4.340 0.000 0.000 0.275 89 L C -1.362 175.525 176.870 0.027 0.000 1.036 89 L CA -1.806 53.081 54.840 0.078 0.000 0.807 89 L CB 1.445 43.540 42.059 0.059 0.000 1.231 89 L HN 0.076 nan 8.230 nan 0.000 0.438 90 P HA 0.037 nan 4.420 nan 0.000 0.236 90 P C 0.124 177.407 177.300 -0.029 0.000 1.177 90 P CA 0.581 63.677 63.100 -0.008 0.000 0.773 90 P CB 0.182 31.880 31.700 -0.003 0.000 0.878 91 I N -2.924 117.632 120.570 -0.024 0.000 2.664 91 I HA 0.561 4.731 4.170 0.000 0.000 0.308 91 I C -2.602 173.483 176.117 -0.053 0.000 0.984 91 I CA -3.441 57.835 61.300 -0.040 0.000 1.213 91 I CB 0.241 38.228 38.000 -0.022 0.000 1.379 91 I HN -0.379 nan 8.210 nan 0.000 0.501 92 P HA 0.078 nan 4.420 nan 0.000 0.262 92 P C -0.876 176.398 177.300 -0.044 0.000 1.182 92 P CA 0.071 63.130 63.100 -0.068 0.000 0.761 92 P CB 0.538 32.199 31.700 -0.064 0.000 0.795 93 V N 4.760 124.646 119.914 -0.047 0.000 2.531 93 V HA 0.363 4.483 4.120 0.000 0.000 0.301 93 V C 0.001 176.067 176.094 -0.045 0.000 1.034 93 V CA -0.582 61.687 62.300 -0.051 0.000 0.865 93 V CB 2.307 34.085 31.823 -0.075 0.000 0.995 93 V HN 0.204 nan 8.190 nan 0.000 0.424 94 V N 3.384 123.277 119.914 -0.036 0.000 2.604 94 V HA 0.898 5.018 4.120 0.000 0.000 0.305 94 V C 0.596 176.668 176.094 -0.037 0.000 1.043 94 V CA -0.179 62.104 62.300 -0.029 0.000 0.888 94 V CB 1.965 33.784 31.823 -0.006 0.000 0.995 94 V HN 0.953 nan 8.190 nan 0.000 0.429 95 G N 1.185 109.958 108.800 -0.045 0.000 2.667 95 G HA2 0.551 4.511 3.960 0.000 0.000 0.310 95 G HA3 0.551 4.511 3.960 0.000 0.000 0.310 95 G C 0.513 175.392 174.900 -0.034 0.000 1.259 95 G CA 0.045 45.117 45.100 -0.048 0.000 1.019 95 G HN 0.988 nan 8.290 nan 0.000 0.496 96 V N -1.768 118.129 119.914 -0.028 0.000 3.647 96 V HA 0.326 4.446 4.120 0.000 0.000 0.279 96 V C 1.739 177.832 176.094 -0.002 0.000 1.314 96 V CA 0.348 62.651 62.300 0.004 0.000 1.125 96 V CB -0.804 31.038 31.823 0.030 0.000 0.907 96 V HN 0.594 nan 8.190 nan 0.000 0.434 97 I N -0.178 120.328 120.570 -0.107 0.000 2.512 97 I HA 0.003 4.173 4.170 0.000 0.000 0.247 97 I C 2.325 178.319 176.117 -0.206 0.000 1.094 97 I CA 1.293 62.408 61.300 -0.308 0.000 1.427 97 I CB -0.001 37.630 38.000 -0.614 0.000 1.149 97 I HN 0.312 nan 8.210 nan 0.000 0.438 98 L N 2.085 123.218 121.223 -0.150 0.000 2.012 98 L HA -0.136 4.204 4.340 0.000 0.000 0.210 98 L C -0.577 176.286 176.870 -0.012 0.000 1.073 98 L CA 2.113 56.906 54.840 -0.080 0.000 0.748 98 L CB -1.223 40.796 42.059 -0.067 0.000 0.891 98 L HN 0.101 nan 8.230 nan 0.000 0.431 99 P HA -0.099 nan 4.420 nan 0.000 0.218 99 P C 1.480 178.817 177.300 0.062 0.000 1.149 99 P CA 1.698 64.816 63.100 0.030 0.000 0.817 99 P CB -0.302 31.416 31.700 0.030 0.000 0.785 100 G N 0.125 108.985 108.800 0.101 0.000 2.402 100 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 100 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 100 G C 1.666 176.666 174.900 0.167 0.000 1.162 100 G CA 0.832 46.024 45.100 0.154 0.000 0.777 100 G HN 0.299 nan 8.290 nan 0.000 0.539 101 A N 0.923 123.858 122.820 0.192 0.000 1.883 101 A HA -0.071 4.250 4.320 0.000 0.000 0.217 101 A C 2.513 180.150 177.584 0.088 0.000 1.186 101 A CA 1.745 53.880 52.037 0.164 0.000 0.624 101 A CB -0.312 18.758 19.000 0.116 0.000 0.822 101 A HN 0.218 nan 8.150 nan 0.000 0.444 102 R N -0.367 120.169 120.500 0.059 0.000 2.092 102 R HA 0.037 4.377 4.340 0.000 0.000 0.231 102 R C 2.394 178.718 176.300 0.040 0.000 1.119 102 R CA 1.348 57.472 56.100 0.039 0.000 0.970 102 R CB -1.491 28.823 30.300 0.024 0.000 0.864 102 R HN 0.529 nan 8.270 nan 0.000 0.440 103 A N 1.351 124.200 122.820 0.048 0.000 1.908 103 A HA -0.088 4.232 4.320 0.000 0.000 0.218 103 A C 2.385 179.996 177.584 0.044 0.000 1.181 103 A CA 1.927 53.991 52.037 0.044 0.000 0.627 103 A CB -0.615 18.415 19.000 0.050 0.000 0.818 103 A HN 0.328 nan 8.150 nan 0.000 0.445 104 A N -0.587 122.266 122.820 0.054 0.000 1.902 104 A HA -0.008 4.312 4.320 0.000 0.000 0.217 104 A C 2.215 179.822 177.584 0.037 0.000 1.181 104 A CA 1.780 53.844 52.037 0.046 0.000 0.623 104 A CB -0.944 18.089 19.000 0.055 0.000 0.818 104 A HN 0.412 nan 8.150 nan 0.000 0.443 105 V N 0.408 120.345 119.914 0.039 0.000 2.407 105 V HA -0.282 3.839 4.120 0.000 0.000 0.248 105 V C 2.544 178.651 176.094 0.022 0.000 1.055 105 V CA 2.399 64.716 62.300 0.029 0.000 1.049 105 V CB -0.666 31.173 31.823 0.028 0.000 0.662 105 V HN 0.719 nan 8.190 nan 0.000 0.455 106 K N 0.464 120.878 120.400 0.023 0.000 2.057 106 K HA -0.157 4.163 4.320 0.000 0.000 0.207 106 K C 2.039 178.649 176.600 0.017 0.000 1.049 106 K CA 2.032 58.330 56.287 0.019 0.000 0.931 106 K CB -0.087 32.426 32.500 0.020 0.000 0.714 106 K HN 0.496 nan 8.250 nan 0.000 0.440 107 V N -1.355 118.571 119.914 0.021 0.000 3.052 107 V HA 0.037 4.157 4.120 0.000 0.000 0.254 107 V C 1.221 177.323 176.094 0.014 0.000 1.100 107 V CA 0.713 63.023 62.300 0.018 0.000 1.112 107 V CB -0.345 31.492 31.823 0.023 0.000 0.738 107 V HN 0.219 nan 8.190 nan 0.000 0.469 108 T N 0.688 115.251 114.554 0.015 0.000 2.940 108 T HA 0.155 4.505 4.350 0.000 0.000 0.309 108 T C 0.837 175.539 174.700 0.004 0.000 1.056 108 T CA 0.534 62.640 62.100 0.011 0.000 1.137 108 T CB 0.768 69.644 68.868 0.013 0.000 0.976 108 T HN 0.603 nan 8.240 nan 0.000 0.547 109 K N 2.365 122.763 120.400 -0.003 0.000 2.350 109 K HA 0.104 4.424 4.320 0.000 0.000 0.196 109 K C 1.791 178.386 176.600 -0.009 0.000 1.084 109 K CA 0.453 56.734 56.287 -0.009 0.000 0.967 109 K CB 0.198 32.686 32.500 -0.020 0.000 0.950 109 K HN 0.794 nan 8.250 nan 0.000 0.512 110 N N 0.319 119.014 118.700 -0.008 0.000 2.280 110 N HA 0.009 4.749 4.740 0.000 0.000 0.192 110 N C -0.492 175.019 175.510 0.001 0.000 1.109 110 N CA -0.011 53.036 53.050 -0.006 0.000 0.855 110 N CB -0.011 38.471 38.487 -0.009 0.000 0.974 110 N HN 0.035 nan 8.380 nan 0.000 0.482 111 N N 0.201 118.903 118.700 0.004 0.000 2.754 111 N HA -0.143 4.597 4.740 0.000 0.000 0.248 111 N C -1.454 174.062 175.510 0.010 0.000 1.093 111 N CA 0.528 53.583 53.050 0.008 0.000 0.699 111 N CB -0.601 37.891 38.487 0.007 0.000 1.016 111 N HN 0.460 nan 8.380 nan 0.000 0.552 112 K N 1.037 121.443 120.400 0.010 0.000 2.572 112 K HA 0.501 4.821 4.320 0.000 0.000 0.244 112 K C -0.783 175.824 176.600 0.012 0.000 0.965 112 K CA -0.264 56.029 56.287 0.011 0.000 0.943 112 K CB 1.559 34.065 32.500 0.010 0.000 1.154 112 K HN 0.105 nan 8.250 nan 0.000 0.447 113 I N 1.453 122.031 120.570 0.013 0.000 2.474 113 I HA 0.445 4.615 4.170 0.000 0.000 0.294 113 I C 0.381 176.500 176.117 0.002 0.000 1.005 113 I CA -0.827 60.480 61.300 0.011 0.000 1.113 113 I CB 2.171 40.183 38.000 0.020 0.000 1.289 113 I HN 0.603 nan 8.210 nan 0.000 0.436 114 G N 3.893 112.687 108.800 -0.009 0.000 2.511 114 G HA2 0.673 4.633 3.960 0.000 0.000 0.318 114 G HA3 0.673 4.633 3.960 0.000 0.000 0.318 114 G C -1.686 173.169 174.900 -0.074 0.000 1.210 114 G CA -0.577 44.506 45.100 -0.028 0.000 0.969 114 G HN 0.404 nan 8.290 nan 0.000 0.484 115 V N 1.242 121.084 119.914 -0.119 0.000 2.888 115 V HA 0.739 4.860 4.120 0.000 0.000 0.309 115 V C -0.779 175.224 176.094 -0.152 0.000 1.114 115 V CA -0.920 61.234 62.300 -0.243 0.000 0.940 115 V CB 1.726 33.206 31.823 -0.571 0.000 1.021 115 V HN 0.829 nan 8.190 nan 0.000 0.426 116 I N 3.760 124.276 120.570 -0.090 0.000 2.603 116 I HA 1.094 5.264 4.170 0.000 0.000 0.300 116 I C 0.134 176.312 176.117 0.101 0.000 1.017 116 I CA -0.353 60.960 61.300 0.021 0.000 1.098 116 I CB 1.973 40.023 38.000 0.084 0.000 1.279 116 I HN 0.866 nan 8.210 nan 0.000 0.437 117 G N 2.259 111.116 108.800 0.096 0.000 2.428 117 G HA2 0.455 4.416 3.960 0.000 0.000 0.304 117 G HA3 0.455 4.416 3.960 0.000 0.000 0.304 117 G C -0.695 174.224 174.900 0.031 0.000 1.303 117 G CA -0.139 44.980 45.100 0.032 0.000 0.825 117 G HN 0.893 nan 8.290 nan 0.000 0.484 118 T N -0.797 113.750 114.554 -0.011 0.000 2.734 118 T HA 0.302 4.652 4.350 0.000 0.000 0.314 118 T C 1.836 176.536 174.700 0.001 0.000 1.057 118 T CA 0.107 62.206 62.100 -0.002 0.000 1.047 118 T CB 0.626 69.492 68.868 -0.003 0.000 0.991 118 T HN 0.468 nan 8.240 nan 0.000 0.540 119 L N 1.452 122.673 121.223 -0.003 0.000 2.013 119 L HA -0.034 4.306 4.340 0.000 0.000 0.212 119 L C 3.075 179.950 176.870 0.008 0.000 1.073 119 L CA 1.969 56.808 54.840 -0.003 0.000 0.753 119 L CB -1.277 40.780 42.059 -0.003 0.000 0.890 119 L HN 1.012 nan 8.230 nan 0.000 0.432 120 G N -1.259 107.550 108.800 0.015 0.000 2.421 120 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 120 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 120 G C 1.555 176.470 174.900 0.025 0.000 1.171 120 G CA 1.257 46.367 45.100 0.016 0.000 0.775 120 G HN 0.302 nan 8.290 nan 0.000 0.543 121 T N 1.575 116.154 114.554 0.040 0.000 2.684 121 T HA -0.113 4.237 4.350 0.000 0.000 0.267 121 T C 2.318 177.072 174.700 0.091 0.000 1.036 121 T CA 1.092 63.236 62.100 0.073 0.000 1.148 121 T CB -0.092 68.836 68.868 0.100 0.000 0.863 121 T HN 0.082 nan 8.240 nan 0.000 0.436 122 I N 1.027 121.634 120.570 0.063 0.000 2.286 122 I HA -0.019 4.151 4.170 0.000 0.000 0.245 122 I C 2.231 178.372 176.117 0.041 0.000 1.104 122 I CA 1.295 62.629 61.300 0.057 0.000 1.397 122 I CB -0.902 37.109 38.000 0.018 0.000 1.072 122 I HN 0.270 nan 8.210 nan 0.000 0.417 123 K N 0.954 121.368 120.400 0.023 0.000 2.209 123 K HA -0.123 4.197 4.320 0.000 0.000 0.204 123 K C 2.131 178.738 176.600 0.012 0.000 1.048 123 K CA 1.562 57.856 56.287 0.012 0.000 0.940 123 K CB -0.139 32.363 32.500 0.003 0.000 0.729 123 K HN 0.376 nan 8.250 nan 0.000 0.451 124 S N 0.463 116.172 115.700 0.016 0.000 2.447 124 S HA -0.037 4.433 4.470 0.000 0.000 0.233 124 S C 1.431 176.036 174.600 0.009 0.000 1.006 124 S CA 0.718 58.921 58.200 0.005 0.000 0.957 124 S CB -0.145 63.053 63.200 -0.003 0.000 0.773 124 S HN 0.320 nan 8.310 nan 0.000 0.507 125 A N 0.115 122.954 122.820 0.031 0.000 2.861 125 A HA -0.237 4.083 4.320 0.000 0.000 0.261 125 A C 1.762 179.365 177.584 0.032 0.000 1.351 125 A CA 1.187 53.248 52.037 0.040 0.000 0.904 125 A CB -2.803 16.211 19.000 0.022 0.000 1.076 125 A HN 0.652 nan 8.150 nan 0.000 0.729 126 S N -1.880 113.823 115.700 0.004 0.000 2.374 126 S HA -0.209 4.261 4.470 0.000 0.000 0.227 126 S C 1.513 176.050 174.600 -0.104 0.000 1.037 126 S CA 1.929 60.083 58.200 -0.077 0.000 1.024 126 S CB -0.433 62.676 63.200 -0.152 0.000 0.861 126 S HN 0.761 nan 8.310 nan 0.000 0.456 127 Y N 1.490 121.787 120.300 -0.005 0.000 2.163 127 Y HA -0.111 4.439 4.550 0.000 0.000 0.288 127 Y C 2.672 178.572 175.900 0.001 0.000 1.136 127 Y CA 1.517 59.617 58.100 -0.001 0.000 1.147 127 Y CB -0.251 38.211 38.460 0.004 0.000 0.987 127 Y HN 0.296 nan 8.280 nan 0.000 0.509 128 E N 0.532 120.825 120.200 0.154 0.000 2.085 128 E HA -0.227 4.123 4.350 0.000 0.000 0.194 128 E C 2.035 178.664 176.600 0.049 0.000 0.994 128 E CA 1.634 58.086 56.400 0.087 0.000 0.801 128 E CB -0.298 29.439 29.700 0.062 0.000 0.743 128 E HN 0.491 nan 8.360 nan 0.000 0.453 129 I N 0.897 121.483 120.570 0.026 0.000 2.179 129 I HA -0.263 3.907 4.170 0.000 0.000 0.242 129 I C 2.610 178.723 176.117 -0.007 0.000 1.088 129 I CA 1.128 62.429 61.300 0.001 0.000 1.357 129 I CB -0.339 37.651 38.000 -0.016 0.000 1.051 129 I HN 0.160 nan 8.210 nan 0.000 0.409 130 A N 0.707 123.513 122.820 -0.024 0.000 1.933 130 A HA -0.143 4.177 4.320 0.000 0.000 0.218 130 A C 2.291 179.880 177.584 0.008 0.000 1.175 130 A CA 1.469 53.487 52.037 -0.032 0.000 0.628 130 A CB -0.699 18.248 19.000 -0.089 0.000 0.814 130 A HN 0.391 nan 8.150 nan 0.000 0.444 131 I N -0.919 119.676 120.570 0.041 0.000 2.235 131 I HA -0.176 3.994 4.170 0.000 0.000 0.241 131 I C 2.202 178.337 176.117 0.030 0.000 1.085 131 I CA 1.307 62.636 61.300 0.049 0.000 1.378 131 I CB -0.196 37.849 38.000 0.074 0.000 1.076 131 I HN 0.201 nan 8.210 nan 0.000 0.415 132 K N 0.672 121.088 120.400 0.027 0.000 2.432 132 K HA -0.054 4.266 4.320 0.000 0.000 0.196 132 K C 2.118 178.724 176.600 0.010 0.000 1.038 132 K CA 1.211 57.510 56.287 0.018 0.000 0.986 132 K CB -0.057 32.454 32.500 0.019 0.000 0.782 132 K HN 0.373 nan 8.250 nan 0.000 0.485 133 S N 0.866 116.569 115.700 0.006 0.000 2.402 133 S HA -0.067 4.403 4.470 0.000 0.000 0.229 133 S C 1.770 176.371 174.600 0.002 0.000 1.021 133 S CA 0.812 59.013 58.200 0.001 0.000 0.974 133 S CB 0.076 63.272 63.200 -0.006 0.000 0.800 133 S HN 0.092 nan 8.310 nan 0.000 0.484 134 K N 1.326 121.728 120.400 0.005 0.000 2.287 134 K HA 0.429 4.749 4.320 0.000 0.000 0.199 134 K C 0.518 177.122 176.600 0.007 0.000 1.061 134 K CA 0.877 57.166 56.287 0.005 0.000 0.976 134 K CB 0.259 32.762 32.500 0.005 0.000 0.898 134 K HN 0.403 nan 8.250 nan 0.000 0.492 135 A N 2.585 125.412 122.820 0.011 0.000 3.082 135 A HA 0.342 4.662 4.320 0.000 0.000 0.328 135 A C -2.222 175.370 177.584 0.012 0.000 1.089 135 A CA -1.026 51.017 52.037 0.011 0.000 0.802 135 A CB 0.781 19.789 19.000 0.014 0.000 1.138 135 A HN -0.132 nan 8.150 nan 0.000 0.474 136 P HA -0.073 nan 4.420 nan 0.000 0.226 136 P C 1.173 178.480 177.300 0.010 0.000 1.153 136 P CA 1.499 64.605 63.100 0.010 0.000 0.777 136 P CB 0.306 32.010 31.700 0.007 0.000 0.794 137 A N -0.733 122.092 122.820 0.010 0.000 2.218 137 A HA 0.134 4.454 4.320 0.000 0.000 0.209 137 A C 1.191 178.781 177.584 0.010 0.000 1.168 137 A CA -0.166 51.876 52.037 0.009 0.000 0.804 137 A CB -0.802 18.202 19.000 0.007 0.000 0.834 137 A HN 0.111 nan 8.150 nan 0.000 0.482 138 I N 1.264 121.842 120.570 0.013 0.000 2.634 138 I HA 0.016 4.186 4.170 0.000 0.000 0.284 138 I C 0.011 176.137 176.117 0.016 0.000 1.124 138 I CA 0.066 61.375 61.300 0.015 0.000 1.417 138 I CB 0.745 38.757 38.000 0.019 0.000 1.396 138 I HN 0.313 nan 8.210 nan 0.000 0.571 139 E N 5.166 125.375 120.200 0.014 0.000 2.194 139 E HA 0.341 4.691 4.350 0.000 0.000 0.284 139 E C -1.106 175.504 176.600 0.017 0.000 1.035 139 E CA -0.437 55.971 56.400 0.014 0.000 0.836 139 E CB 1.641 31.348 29.700 0.011 0.000 1.070 139 E HN 0.257 nan 8.360 nan 0.000 0.401 140 V N 3.391 123.317 119.914 0.019 0.000 2.448 140 V HA 0.289 4.409 4.120 0.000 0.000 0.295 140 V C -0.092 176.011 176.094 0.015 0.000 1.025 140 V CA -0.650 61.663 62.300 0.022 0.000 0.859 140 V CB 2.003 33.848 31.823 0.037 0.000 0.988 140 V HN 0.667 nan 8.190 nan 0.000 0.431 141 T N 3.349 117.907 114.554 0.006 0.000 2.792 141 T HA 0.514 4.865 4.350 0.000 0.000 0.280 141 T C -0.248 174.444 174.700 -0.013 0.000 0.990 141 T CA -0.410 61.689 62.100 -0.001 0.000 0.960 141 T CB 1.349 70.215 68.868 -0.002 0.000 0.939 141 T HN 0.621 nan 8.240 nan 0.000 0.439 142 S N 2.879 118.573 115.700 -0.010 0.000 2.519 142 S HA 0.699 5.169 4.470 0.000 0.000 0.309 142 S C -1.182 173.404 174.600 -0.024 0.000 1.100 142 S CA -0.723 57.465 58.200 -0.020 0.000 1.059 142 S CB 1.260 64.466 63.200 0.010 0.000 1.008 142 S HN 0.578 nan 8.310 nan 0.000 0.478 143 L N 3.197 124.395 121.223 -0.042 0.000 2.441 143 L HA 0.780 5.120 4.340 0.000 0.000 0.270 143 L C -0.353 176.471 176.870 -0.077 0.000 0.973 143 L CA -0.401 54.406 54.840 -0.055 0.000 0.842 143 L CB 1.181 43.205 42.059 -0.059 0.000 1.239 143 L HN 0.730 nan 8.230 nan 0.000 0.406 144 A N 3.873 126.648 122.820 -0.075 0.000 2.409 144 A HA 0.476 4.796 4.320 0.000 0.000 0.262 144 A C 0.020 177.492 177.584 -0.188 0.000 1.113 144 A CA -0.190 51.791 52.037 -0.092 0.000 0.790 144 A CB 0.003 18.968 19.000 -0.058 0.000 1.046 144 A HN 0.874 nan 8.150 nan 0.000 0.496 145 C N 5.143 124.272 119.300 -0.285 0.000 3.094 145 C HA 0.314 4.774 4.460 0.000 0.000 0.262 145 C C -1.152 173.597 174.990 -0.402 0.000 1.459 145 C CA -0.671 57.965 59.018 -0.636 0.000 1.570 145 C CB -0.161 26.682 27.740 -1.494 0.000 2.056 145 C HN 0.789 nan 8.230 nan 0.000 0.499 146 P HA -0.157 nan 4.420 nan 0.000 0.219 146 P C 1.149 178.452 177.300 0.005 0.000 1.146 146 P CA 1.463 64.529 63.100 -0.056 0.000 0.808 146 P CB 0.186 31.865 31.700 -0.035 0.000 0.779 147 K N -1.337 119.079 120.400 0.027 0.000 2.439 147 K HA 0.017 4.337 4.320 0.000 0.000 0.197 147 K C 2.070 178.837 176.600 0.278 0.000 1.041 147 K CA 0.668 57.039 56.287 0.140 0.000 0.970 147 K CB -0.391 32.202 32.500 0.154 0.000 0.773 147 K HN 0.244 nan 8.250 nan 0.000 0.479 148 F N 0.179 120.116 119.950 -0.022 0.000 2.163 148 F HA -0.204 4.323 4.527 0.000 0.000 0.297 148 F C 2.304 178.124 175.800 0.033 0.000 1.094 148 F CA 0.193 58.160 58.000 -0.054 0.000 1.290 148 F CB -0.149 38.689 39.000 -0.270 0.000 1.017 148 F HN -0.213 nan 8.300 nan 0.000 0.483 149 V N 0.990 121.048 119.914 0.240 0.000 2.255 149 V HA -0.240 3.880 4.120 0.000 0.000 0.247 149 V C -0.651 175.470 176.094 0.045 0.000 1.051 149 V CA 2.119 64.430 62.300 0.019 0.000 1.018 149 V CB -1.756 29.928 31.823 -0.231 0.000 0.641 149 V HN 0.155 nan 8.190 nan 0.000 0.445 150 P HA -0.131 nan 4.420 nan 0.000 0.218 150 P C 1.744 179.092 177.300 0.079 0.000 1.148 150 P CA 1.478 64.615 63.100 0.061 0.000 0.822 150 P CB -0.071 31.661 31.700 0.053 0.000 0.784 151 I N -1.285 119.339 120.570 0.090 0.000 2.226 151 I HA -0.215 3.955 4.170 0.000 0.000 0.245 151 I C 2.154 178.350 176.117 0.131 0.000 1.100 151 I CA 1.375 62.721 61.300 0.077 0.000 1.374 151 I CB -0.668 37.347 38.000 0.026 0.000 1.057 151 I HN -0.161 nan 8.210 nan 0.000 0.413 152 V N 0.488 120.493 119.914 0.153 0.000 2.358 152 V HA -0.239 3.881 4.120 0.000 0.000 0.246 152 V C 2.292 178.487 176.094 0.168 0.000 1.047 152 V CA 1.781 64.188 62.300 0.179 0.000 1.035 152 V CB -0.673 31.211 31.823 0.102 0.000 0.658 152 V HN 0.423 nan 8.190 nan 0.000 0.452 153 E N 0.913 121.197 120.200 0.140 0.000 2.153 153 E HA -0.169 4.181 4.350 0.000 0.000 0.194 153 E C 2.113 178.757 176.600 0.074 0.000 0.988 153 E CA 1.573 58.031 56.400 0.097 0.000 0.811 153 E CB -0.204 29.547 29.700 0.085 0.000 0.746 153 E HN 0.729 nan 8.360 nan 0.000 0.466 154 S N -0.105 115.641 115.700 0.077 0.000 2.650 154 S HA 0.022 4.492 4.470 0.000 0.000 0.219 154 S C 0.420 175.047 174.600 0.045 0.000 0.960 154 S CA 0.234 58.464 58.200 0.050 0.000 0.925 154 S CB -0.243 62.979 63.200 0.037 0.000 0.775 154 S HN 0.311 nan 8.310 nan 0.000 0.525 155 N N 0.687 119.444 118.700 0.095 0.000 2.741 155 N HA -0.169 4.571 4.740 0.000 0.000 0.250 155 N C 0.036 175.482 175.510 -0.107 0.000 1.115 155 N CA 0.874 53.955 53.050 0.052 0.000 0.724 155 N CB -0.934 37.554 38.487 0.002 0.000 1.090 155 N HN 0.639 nan 8.380 nan 0.000 0.558 156 Q N -0.724 119.054 119.800 -0.037 0.000 2.175 156 Q HA 0.049 4.390 4.340 0.000 0.000 0.225 156 Q C 0.519 176.458 176.000 -0.102 0.000 0.837 156 Q CA -0.179 55.565 55.803 -0.097 0.000 1.032 156 Q CB 0.192 28.909 28.738 -0.035 0.000 1.137 156 Q HN 0.720 nan 8.270 nan 0.000 0.483 157 Y N -1.684 118.587 120.300 -0.047 0.000 2.583 157 Y HA 0.129 4.679 4.550 0.000 0.000 0.293 157 Y C 1.416 177.276 175.900 -0.066 0.000 1.157 157 Y CA 0.187 58.247 58.100 -0.066 0.000 1.315 157 Y CB -0.002 38.424 38.460 -0.057 0.000 1.021 157 Y HN -0.090 nan 8.280 nan 0.000 0.536 158 R N 0.867 121.209 120.500 -0.263 0.000 2.397 158 R HA 0.194 4.534 4.340 0.000 0.000 0.241 158 R C 0.523 176.750 176.300 -0.121 0.000 0.914 158 R CA 0.424 56.431 56.100 -0.155 0.000 1.071 158 R CB 0.349 30.521 30.300 -0.213 0.000 1.116 158 R HN 0.394 nan 8.270 nan 0.000 0.524 159 S N -0.738 114.890 115.700 -0.120 0.000 2.645 159 S HA 0.168 4.638 4.470 0.000 0.000 0.266 159 S C 1.185 175.745 174.600 -0.067 0.000 1.258 159 S CA -0.636 57.510 58.200 -0.090 0.000 0.990 159 S CB 1.843 64.992 63.200 -0.085 0.000 0.967 159 S HN -0.039 nan 8.310 nan 0.000 0.556 160 S N 0.418 116.085 115.700 -0.055 0.000 2.383 160 S HA -0.105 4.365 4.470 0.000 0.000 0.229 160 S C 1.861 176.435 174.600 -0.043 0.000 1.030 160 S CA 1.151 59.324 58.200 -0.045 0.000 1.002 160 S CB -0.645 62.533 63.200 -0.036 0.000 0.829 160 S HN 0.548 nan 8.310 nan 0.000 0.467 161 V N 1.916 121.805 119.914 -0.042 0.000 2.295 161 V HA -0.229 3.891 4.120 0.000 0.000 0.246 161 V C 2.656 178.721 176.094 -0.047 0.000 1.049 161 V CA 1.712 63.990 62.300 -0.036 0.000 1.024 161 V CB -1.193 30.613 31.823 -0.028 0.000 0.648 161 V HN 0.550 nan 8.190 nan 0.000 0.447 162 A N -0.156 122.625 122.820 -0.064 0.000 1.883 162 A HA -0.299 4.021 4.320 0.000 0.000 0.217 162 A C 2.249 179.759 177.584 -0.123 0.000 1.186 162 A CA 2.324 54.301 52.037 -0.099 0.000 0.624 162 A CB -0.497 18.450 19.000 -0.089 0.000 0.822 162 A HN 0.577 nan 8.150 nan 0.000 0.444 163 K N -0.205 120.141 120.400 -0.091 0.000 2.057 163 K HA -0.139 4.181 4.320 0.000 0.000 0.207 163 K C 2.113 178.674 176.600 -0.066 0.000 1.049 163 K CA 1.692 57.929 56.287 -0.083 0.000 0.931 163 K CB -0.181 32.283 32.500 -0.059 0.000 0.714 163 K HN 0.451 nan 8.250 nan 0.000 0.440 164 K N 0.693 121.065 120.400 -0.047 0.000 2.057 164 K HA -0.087 4.233 4.320 0.000 0.000 0.207 164 K C 2.146 178.736 176.600 -0.015 0.000 1.049 164 K CA 1.292 57.563 56.287 -0.027 0.000 0.931 164 K CB -0.164 32.325 32.500 -0.018 0.000 0.714 164 K HN 0.091 nan 8.250 nan 0.000 0.440 165 I N 0.676 121.233 120.570 -0.021 0.000 2.202 165 I HA -0.265 3.905 4.170 0.000 0.000 0.242 165 I C 2.245 178.391 176.117 0.048 0.000 1.091 165 I CA 0.976 62.288 61.300 0.021 0.000 1.368 165 I CB -0.259 37.757 38.000 0.025 0.000 1.058 165 I HN -0.076 nan 8.210 nan 0.000 0.410 166 V N 1.065 120.919 119.914 -0.100 0.000 2.295 166 V HA -0.320 3.801 4.120 0.000 0.000 0.246 166 V C 2.727 178.841 176.094 0.033 0.000 1.049 166 V CA 2.093 64.309 62.300 -0.139 0.000 1.024 166 V CB -1.065 30.522 31.823 -0.393 0.000 0.648 166 V HN 0.508 nan 8.190 nan 0.000 0.447 167 A N -0.584 122.232 122.820 -0.007 0.000 1.902 167 A HA -0.256 4.064 4.320 0.000 0.000 0.217 167 A C 2.178 179.782 177.584 0.033 0.000 1.181 167 A CA 1.941 53.985 52.037 0.011 0.000 0.623 167 A CB -0.484 18.511 19.000 -0.008 0.000 0.818 167 A HN 0.634 nan 8.150 nan 0.000 0.443 168 E N -1.028 119.195 120.200 0.040 0.000 2.110 168 E HA -0.119 4.231 4.350 0.000 0.000 0.193 168 E C 2.018 178.650 176.600 0.053 0.000 0.988 168 E CA 1.577 58.001 56.400 0.040 0.000 0.804 168 E CB -0.190 29.533 29.700 0.038 0.000 0.745 168 E HN 0.621 nan 8.360 nan 0.000 0.458 169 T N 1.173 115.785 114.554 0.097 0.000 2.809 169 T HA -0.003 4.347 4.350 0.000 0.000 0.260 169 T C 1.857 176.591 174.700 0.057 0.000 1.039 169 T CA 0.562 62.709 62.100 0.079 0.000 1.141 169 T CB -0.029 68.916 68.868 0.129 0.000 0.869 169 T HN 0.077 nan 8.240 nan 0.000 0.437 170 L N 1.881 123.162 121.223 0.096 0.000 2.465 170 L HA -0.037 4.303 4.340 0.000 0.000 0.224 170 L C 2.836 179.726 176.870 0.034 0.000 1.145 170 L CA 0.657 55.536 54.840 0.066 0.000 0.834 170 L CB -0.726 41.386 42.059 0.088 0.000 0.944 170 L HN 0.476 nan 8.230 nan 0.000 0.451 171 Q N 0.600 120.417 119.800 0.028 0.000 2.297 171 Q HA -0.189 4.152 4.340 0.000 0.000 0.208 171 Q C 2.055 178.061 176.000 0.011 0.000 0.981 171 Q CA 1.458 57.271 55.803 0.016 0.000 0.876 171 Q CB -0.356 28.391 28.738 0.014 0.000 0.921 171 Q HN 0.412 nan 8.270 nan 0.000 0.446 172 A N 1.128 123.953 122.820 0.007 0.000 2.172 172 A HA -0.002 4.319 4.320 0.000 0.000 0.216 172 A C 1.912 179.497 177.584 0.000 0.000 1.154 172 A CA 0.728 52.765 52.037 0.000 0.000 0.701 172 A CB -0.325 18.670 19.000 -0.009 0.000 0.789 172 A HN 0.437 nan 8.150 nan 0.000 0.465 173 L N -0.680 120.546 121.223 0.005 0.000 2.529 173 L HA -0.068 4.272 4.340 0.000 0.000 0.223 173 L C 2.619 179.494 176.870 0.009 0.000 1.113 173 L CA 0.835 55.678 54.840 0.006 0.000 0.861 173 L CB -0.308 41.757 42.059 0.010 0.000 1.012 173 L HN 0.687 nan 8.230 nan 0.000 0.461 174 Q N 0.709 120.515 119.800 0.010 0.000 2.369 174 Q HA -0.106 4.234 4.340 0.000 0.000 0.206 174 Q C 1.648 177.655 176.000 0.012 0.000 0.963 174 Q CA 1.170 56.980 55.803 0.012 0.000 0.894 174 Q CB -0.112 28.633 28.738 0.011 0.000 0.965 174 Q HN 0.531 nan 8.270 nan 0.000 0.475 175 L N 0.071 121.300 121.223 0.009 0.000 2.591 175 L HA 0.132 4.472 4.340 0.000 0.000 0.228 175 L C 1.269 178.144 176.870 0.010 0.000 1.133 175 L CA -0.031 54.815 54.840 0.009 0.000 0.880 175 L CB 0.083 42.146 42.059 0.007 0.000 1.033 175 L HN 0.057 nan 8.230 nan 0.000 0.450 176 K N 0.405 120.811 120.400 0.010 0.000 2.374 176 K HA 0.243 4.564 4.320 0.000 0.000 0.196 176 K C 1.249 177.856 176.600 0.013 0.000 1.023 176 K CA 0.569 56.862 56.287 0.010 0.000 1.103 176 K CB 0.573 33.078 32.500 0.008 0.000 0.848 176 K HN 0.225 nan 8.250 nan 0.000 0.528 177 G N 2.388 111.198 108.800 0.016 0.000 2.225 177 G HA2 -0.272 3.688 3.960 0.000 0.000 0.267 177 G HA3 -0.272 3.688 3.960 0.000 0.000 0.267 177 G C 0.128 175.041 174.900 0.020 0.000 1.024 177 G CA 0.084 45.195 45.100 0.019 0.000 0.784 177 G HN 0.244 nan 8.290 nan 0.000 0.507 178 L N 0.141 121.377 121.223 0.021 0.000 2.485 178 L HA 0.263 4.603 4.340 0.000 0.000 0.275 178 L C 1.439 178.326 176.870 0.028 0.000 1.207 178 L CA 0.516 55.369 54.840 0.021 0.000 0.855 178 L CB 0.479 42.549 42.059 0.019 0.000 1.114 178 L HN 0.416 nan 8.230 nan 0.000 0.485 179 D N -1.170 119.243 120.400 0.023 0.000 2.441 179 D HA 0.048 4.689 4.640 0.000 0.000 0.210 179 D C 0.077 176.395 176.300 0.029 0.000 1.102 179 D CA 0.006 54.022 54.000 0.027 0.000 0.840 179 D CB 0.628 41.434 40.800 0.009 0.000 0.990 179 D HN 0.402 nan 8.370 nan 0.000 0.505 180 T N 0.499 115.067 114.554 0.024 0.000 2.952 180 T HA 0.527 4.877 4.350 0.000 0.000 0.305 180 T C -1.609 173.102 174.700 0.018 0.000 1.064 180 T CA -0.662 61.453 62.100 0.024 0.000 1.008 180 T CB 2.162 71.043 68.868 0.022 0.000 1.078 180 T HN 0.061 nan 8.240 nan 0.000 0.459 181 L N 3.593 124.827 121.223 0.019 0.000 2.439 181 L HA 0.651 4.992 4.340 0.000 0.000 0.270 181 L C -1.338 175.537 176.870 0.008 0.000 0.972 181 L CA -0.581 54.265 54.840 0.010 0.000 0.836 181 L CB 1.101 43.175 42.059 0.024 0.000 1.255 181 L HN 0.685 nan 8.230 nan 0.000 0.404 182 I N 5.639 126.187 120.570 -0.036 0.000 2.416 182 I HA 0.192 4.362 4.170 0.000 0.000 0.288 182 I C -0.066 176.034 176.117 -0.028 0.000 1.051 182 I CA -0.226 61.042 61.300 -0.053 0.000 1.375 182 I CB 0.859 38.762 38.000 -0.161 0.000 1.407 182 I HN 0.466 nan 8.210 nan 0.000 0.516 183 L N 6.994 128.251 121.223 0.056 0.000 2.387 183 L HA 0.230 4.570 4.340 0.000 0.000 0.267 183 L C 1.229 178.128 176.870 0.049 0.000 1.197 183 L CA -0.222 54.717 54.840 0.164 0.000 1.070 183 L CB -0.073 42.107 42.059 0.202 0.000 1.349 183 L HN 0.798 nan 8.230 nan 0.000 0.422 184 G N 1.407 110.178 108.800 -0.049 0.000 3.452 184 G HA2 0.219 4.179 3.960 0.000 0.000 0.258 184 G HA3 0.219 4.179 3.960 0.000 0.000 0.258 184 G C -0.202 174.589 174.900 -0.181 0.000 1.305 184 G CA -0.066 44.975 45.100 -0.099 0.000 1.514 184 G HN 0.595 nan 8.290 nan 0.000 0.593 185 C N 0.045 119.124 119.300 -0.368 0.000 3.113 185 C HA 0.450 4.911 4.460 0.000 0.000 0.376 185 C C 1.869 176.680 174.990 -0.300 0.000 1.077 185 C CA 0.184 58.889 59.018 -0.522 0.000 1.253 185 C CB 0.746 27.666 27.740 -1.366 0.000 1.637 185 C HN 0.545 nan 8.230 nan 0.000 0.535 186 T N 0.896 115.398 114.554 -0.086 0.000 2.778 186 T HA -0.220 4.130 4.350 0.000 0.000 0.269 186 T C 1.104 175.797 174.700 -0.011 0.000 1.050 186 T CA 2.269 64.368 62.100 -0.002 0.000 1.137 186 T CB -0.438 68.454 68.868 0.041 0.000 0.860 186 T HN 0.903 nan 8.240 nan 0.000 0.468 187 H N -0.383 118.612 119.070 -0.126 0.000 2.535 187 H HA 0.224 4.780 4.556 0.000 0.000 0.273 187 H C 1.559 176.957 175.328 0.116 0.000 0.983 187 H CA 0.365 56.388 56.048 -0.041 0.000 1.238 187 H CB -0.344 29.443 29.762 0.042 0.000 1.412 187 H HN 0.369 nan 8.280 nan 0.000 0.562 188 Y N 0.003 120.359 120.300 0.092 0.000 2.352 188 Y HA 0.003 4.553 4.550 0.000 0.000 0.292 188 Y C -0.679 175.227 175.900 0.011 0.000 1.136 188 Y CA -0.518 57.623 58.100 0.068 0.000 1.227 188 Y CB -1.535 36.995 38.460 0.116 0.000 0.991 188 Y HN 0.276 nan 8.280 nan 0.000 0.545 189 P HA -0.168 nan 4.420 nan 0.000 0.218 189 P C 1.724 179.041 177.300 0.027 0.000 1.146 189 P CA 1.218 64.371 63.100 0.088 0.000 0.813 189 P CB 0.044 31.802 31.700 0.097 0.000 0.778 190 L N -1.814 119.350 121.223 -0.098 0.000 2.291 190 L HA -0.049 4.291 4.340 0.000 0.000 0.214 190 L C 1.922 178.720 176.870 -0.119 0.000 1.120 190 L CA 1.509 56.181 54.840 -0.280 0.000 0.799 190 L CB -1.199 40.401 42.059 -0.765 0.000 0.925 190 L HN 0.121 nan 8.230 nan 0.000 0.446 191 L N -1.113 120.083 121.223 -0.046 0.000 2.607 191 L HA 0.054 4.394 4.340 0.000 0.000 0.228 191 L C 2.397 179.250 176.870 -0.028 0.000 1.123 191 L CA -0.066 54.748 54.840 -0.044 0.000 0.890 191 L CB -0.157 41.797 42.059 -0.174 0.000 1.103 191 L HN 0.171 nan 8.230 nan 0.000 0.468 192 R N 1.405 121.917 120.500 0.021 0.000 2.096 192 R HA -0.174 4.166 4.340 0.000 0.000 0.240 192 R C -0.554 175.755 176.300 0.015 0.000 1.139 192 R CA 1.876 57.995 56.100 0.031 0.000 0.952 192 R CB -0.897 29.437 30.300 0.056 0.000 0.854 192 R HN 0.199 nan 8.270 nan 0.000 0.436 193 P HA -0.096 nan 4.420 nan 0.000 0.218 193 P C 1.271 178.565 177.300 -0.010 0.000 1.149 193 P CA 0.938 64.047 63.100 0.014 0.000 0.817 193 P CB 0.074 31.791 31.700 0.029 0.000 0.785 194 V N -0.423 119.474 119.914 -0.029 0.000 2.358 194 V HA -0.207 3.913 4.120 0.000 0.000 0.246 194 V C 2.327 178.373 176.094 -0.079 0.000 1.047 194 V CA 1.567 63.828 62.300 -0.065 0.000 1.035 194 V CB -0.992 30.769 31.823 -0.105 0.000 0.658 194 V HN 0.046 nan 8.190 nan 0.000 0.452 195 I N -0.284 120.235 120.570 -0.086 0.000 2.252 195 I HA -0.267 3.903 4.170 0.000 0.000 0.245 195 I C 2.632 178.736 176.117 -0.021 0.000 1.102 195 I CA 1.507 62.769 61.300 -0.063 0.000 1.385 195 I CB -0.315 37.657 38.000 -0.047 0.000 1.064 195 I HN 0.326 nan 8.210 nan 0.000 0.414 196 Q N 1.387 121.182 119.800 -0.010 0.000 2.084 196 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 196 Q C 1.870 177.865 176.000 -0.008 0.000 0.978 196 Q CA 2.142 57.946 55.803 0.001 0.000 0.844 196 Q CB -0.319 28.424 28.738 0.009 0.000 0.898 196 Q HN 0.418 nan 8.270 nan 0.000 0.426 197 N N -1.063 117.627 118.700 -0.017 0.000 2.120 197 N HA -0.132 4.608 4.740 0.000 0.000 0.188 197 N C 1.420 176.916 175.510 -0.023 0.000 1.024 197 N CA 1.618 54.655 53.050 -0.022 0.000 0.852 197 N CB -0.200 38.272 38.487 -0.026 0.000 1.003 197 N HN 0.171 nan 8.380 nan 0.000 0.424 198 V N 0.529 120.428 119.914 -0.025 0.000 2.307 198 V HA -0.169 3.951 4.120 0.000 0.000 0.245 198 V C 2.238 178.327 176.094 -0.007 0.000 1.045 198 V CA 1.348 63.638 62.300 -0.018 0.000 1.024 198 V CB -0.445 31.366 31.823 -0.019 0.000 0.651 198 V HN 0.398 nan 8.190 nan 0.000 0.449 199 M N -0.641 118.958 119.600 -0.001 0.000 2.419 199 M HA 0.228 4.708 4.480 0.000 0.000 0.264 199 M C 1.223 177.526 176.300 0.004 0.000 1.082 199 M CA 1.231 56.537 55.300 0.009 0.000 1.119 199 M CB -1.260 31.352 32.600 0.020 0.000 1.398 199 M HN 0.551 nan 8.290 nan 0.000 0.453 200 G N -0.076 108.718 108.800 -0.010 0.000 2.757 200 G HA2 -0.191 3.769 3.960 0.000 0.000 0.638 200 G HA3 -0.191 3.769 3.960 0.000 0.000 0.638 200 G C 0.396 175.284 174.900 -0.020 0.000 1.344 200 G CA -0.154 44.927 45.100 -0.031 0.000 0.855 200 G HN 0.243 nan 8.290 nan 0.000 0.537 201 S N -0.692 114.971 115.700 -0.062 0.000 2.489 201 S HA 0.013 4.483 4.470 0.000 0.000 0.228 201 S C 1.463 176.108 174.600 0.075 0.000 0.995 201 S CA 1.511 59.697 58.200 -0.024 0.000 0.934 201 S CB -0.165 62.996 63.200 -0.066 0.000 0.771 201 S HN 0.611 nan 8.310 nan 0.000 0.522 202 H N -0.199 118.875 119.070 0.007 0.000 2.539 202 H HA 0.231 4.787 4.556 0.000 0.000 0.267 202 H C -0.245 175.088 175.328 0.009 0.000 0.982 202 H CA -0.237 55.815 56.048 0.007 0.000 1.146 202 H CB 0.448 30.213 29.762 0.006 0.000 1.382 202 H HN 0.115 nan 8.280 nan 0.000 0.577 203 V N 1.934 121.922 119.914 0.123 0.000 2.394 203 V HA 0.097 4.218 4.120 0.000 0.000 0.282 203 V C 0.312 176.440 176.094 0.057 0.000 1.031 203 V CA -0.537 61.808 62.300 0.074 0.000 0.881 203 V CB 1.633 33.489 31.823 0.055 0.000 0.982 203 V HN 0.148 nan 8.190 nan 0.000 0.451 204 T N 6.964 121.547 114.554 0.048 0.000 2.771 204 T HA 0.552 4.902 4.350 0.000 0.000 0.291 204 T C -0.123 174.600 174.700 0.039 0.000 0.954 204 T CA -0.197 61.928 62.100 0.041 0.000 1.045 204 T CB 0.489 69.378 68.868 0.035 0.000 0.917 204 T HN 0.340 nan 8.240 nan 0.000 0.484 205 L N 4.025 125.273 121.223 0.041 0.000 2.325 205 L HA 0.535 4.875 4.340 0.000 0.000 0.279 205 L C -0.211 176.688 176.870 0.048 0.000 1.054 205 L CA -1.083 53.785 54.840 0.046 0.000 0.804 205 L CB 0.917 43.006 42.059 0.051 0.000 1.200 205 L HN 0.363 nan 8.230 nan 0.000 0.436 206 I N 2.229 122.830 120.570 0.051 0.000 2.362 206 I HA 0.206 4.376 4.170 0.000 0.000 0.289 206 I C -0.247 175.910 176.117 0.067 0.000 0.994 206 I CA -0.259 61.074 61.300 0.055 0.000 1.158 206 I CB 1.605 39.637 38.000 0.054 0.000 1.315 206 I HN 0.565 nan 8.210 nan 0.000 0.451 207 D N 4.511 124.952 120.400 0.068 0.000 2.347 207 D HA 0.191 4.831 4.640 0.000 0.000 0.235 207 D C 0.843 177.188 176.300 0.076 0.000 1.149 207 D CA -0.013 54.032 54.000 0.076 0.000 0.850 207 D CB 1.428 42.271 40.800 0.072 0.000 1.061 207 D HN 0.412 nan 8.370 nan 0.000 0.487 208 S N 2.565 118.314 115.700 0.081 0.000 2.359 208 S HA -0.135 4.335 4.470 0.000 0.000 0.224 208 S C 1.914 176.558 174.600 0.073 0.000 1.035 208 S CA 1.325 59.578 58.200 0.088 0.000 1.018 208 S CB -0.179 63.077 63.200 0.094 0.000 0.876 208 S HN 0.735 nan 8.310 nan 0.000 0.448 209 G N 1.249 110.091 108.800 0.070 0.000 2.418 209 G HA2 -0.040 3.920 3.960 0.000 0.000 0.217 209 G HA3 -0.040 3.920 3.960 0.000 0.000 0.217 209 G C 1.581 176.518 174.900 0.063 0.000 1.158 209 G CA 0.925 46.067 45.100 0.069 0.000 0.771 209 G HN 0.581 nan 8.290 nan 0.000 0.545 210 A N 0.881 123.738 122.820 0.062 0.000 1.883 210 A HA -0.063 4.257 4.320 0.000 0.000 0.217 210 A C 2.257 179.869 177.584 0.047 0.000 1.186 210 A CA 2.026 54.094 52.037 0.051 0.000 0.624 210 A CB -0.326 18.703 19.000 0.050 0.000 0.822 210 A HN 0.304 nan 8.150 nan 0.000 0.444 211 E N -0.461 119.771 120.200 0.052 0.000 2.106 211 E HA -0.101 4.249 4.350 0.000 0.000 0.192 211 E C 2.120 178.747 176.600 0.044 0.000 0.984 211 E CA 1.618 58.047 56.400 0.048 0.000 0.806 211 E CB -0.882 28.852 29.700 0.055 0.000 0.750 211 E HN 0.602 nan 8.360 nan 0.000 0.458 212 T N 1.326 115.908 114.554 0.047 0.000 2.777 212 T HA -0.069 4.282 4.350 0.000 0.000 0.266 212 T C 2.175 176.900 174.700 0.040 0.000 1.040 212 T CA 0.997 63.120 62.100 0.040 0.000 1.141 212 T CB -0.175 68.716 68.868 0.040 0.000 0.868 212 T HN -0.038 nan 8.240 nan 0.000 0.444 213 V N 1.515 121.455 119.914 0.044 0.000 2.407 213 V HA -0.100 4.020 4.120 0.000 0.000 0.248 213 V C 2.846 178.964 176.094 0.041 0.000 1.055 213 V CA 1.895 64.221 62.300 0.043 0.000 1.049 213 V CB -1.320 30.528 31.823 0.042 0.000 0.662 213 V HN 0.594 nan 8.190 nan 0.000 0.455 214 G N -0.819 108.004 108.800 0.039 0.000 2.442 214 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 214 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 214 G C 1.551 176.475 174.900 0.040 0.000 1.141 214 G CA 0.929 46.051 45.100 0.037 0.000 0.763 214 G HN 0.556 nan 8.290 nan 0.000 0.554 215 E N 0.099 120.322 120.200 0.039 0.000 2.106 215 E HA -0.087 4.263 4.350 0.000 0.000 0.192 215 E C 2.669 179.299 176.600 0.051 0.000 0.984 215 E CA 0.913 57.336 56.400 0.039 0.000 0.806 215 E CB -0.049 29.669 29.700 0.030 0.000 0.750 215 E HN 0.269 nan 8.360 nan 0.000 0.458 216 V N 0.734 120.679 119.914 0.051 0.000 2.287 216 V HA -0.263 3.857 4.120 0.000 0.000 0.248 216 V C 2.528 178.666 176.094 0.074 0.000 1.053 216 V CA 1.961 64.298 62.300 0.061 0.000 1.027 216 V CB -0.662 31.192 31.823 0.052 0.000 0.646 216 V HN 0.286 nan 8.190 nan 0.000 0.447 217 S N -0.901 114.837 115.700 0.063 0.000 2.370 217 S HA -0.269 4.201 4.470 0.000 0.000 0.226 217 S C 2.040 176.686 174.600 0.078 0.000 1.033 217 S CA 2.284 60.523 58.200 0.066 0.000 1.011 217 S CB -0.338 62.892 63.200 0.051 0.000 0.852 217 S HN 0.541 nan 8.310 nan 0.000 0.457 218 M N 0.440 120.084 119.600 0.074 0.000 2.117 218 M HA -0.075 4.405 4.480 0.000 0.000 0.262 218 M C 1.856 178.233 176.300 0.128 0.000 1.065 218 M CA 1.569 56.919 55.300 0.083 0.000 1.114 218 M CB -0.270 32.364 32.600 0.057 0.000 1.361 218 M HN 0.381 nan 8.290 nan 0.000 0.408 219 L N 0.124 121.434 121.223 0.146 0.000 2.056 219 L HA -0.208 4.133 4.340 0.000 0.000 0.207 219 L C 2.373 179.432 176.870 0.314 0.000 1.078 219 L CA 0.928 55.921 54.840 0.255 0.000 0.749 219 L CB -0.649 41.540 42.059 0.216 0.000 0.901 219 L HN 0.376 nan 8.230 nan 0.000 0.433 220 L N -0.428 120.915 121.223 0.200 0.000 2.012 220 L HA -0.246 4.094 4.340 0.000 0.000 0.210 220 L C 2.266 179.233 176.870 0.162 0.000 1.073 220 L CA 1.224 56.170 54.840 0.176 0.000 0.748 220 L CB -0.673 41.458 42.059 0.121 0.000 0.891 220 L HN 0.283 nan 8.230 nan 0.000 0.431 221 D N -0.942 119.532 120.400 0.123 0.000 2.097 221 D HA -0.225 4.415 4.640 0.000 0.000 0.197 221 D C 1.958 178.276 176.300 0.029 0.000 0.984 221 D CA 1.234 55.275 54.000 0.068 0.000 0.826 221 D CB -0.352 40.480 40.800 0.053 0.000 0.973 221 D HN 0.262 nan 8.370 nan 0.000 0.460 222 Y N -0.024 120.232 120.300 -0.073 0.000 2.165 222 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 222 Y C 1.604 177.264 175.900 -0.401 0.000 1.155 222 Y CA 1.525 59.457 58.100 -0.280 0.000 1.164 222 Y CB -0.255 37.937 38.460 -0.448 0.000 0.978 222 Y HN -0.097 nan 8.280 nan 0.000 0.513 223 F N -0.193 119.847 119.950 0.150 0.000 2.693 223 F HA 0.145 4.672 4.527 0.000 0.000 0.303 223 F C 0.575 176.386 175.800 0.017 0.000 1.097 223 F CA 0.380 58.432 58.000 0.086 0.000 1.330 223 F CB 0.044 39.123 39.000 0.130 0.000 1.067 223 F HN -0.128 nan 8.300 nan 0.000 0.565 224 D N 1.630 122.095 120.400 0.108 0.000 2.689 224 D HA -0.222 4.418 4.640 0.000 0.000 0.237 224 D C 0.310 176.662 176.300 0.085 0.000 1.148 224 D CA 0.811 54.846 54.000 0.059 0.000 0.656 224 D CB -1.112 39.695 40.800 0.012 0.000 1.050 224 D HN 0.582 nan 8.370 nan 0.000 0.426 225 I N -3.171 117.468 120.570 0.115 0.000 3.833 225 I HA 0.578 4.748 4.170 0.000 0.000 0.328 225 I C 0.728 176.892 176.117 0.080 0.000 1.554 225 I CA -0.714 60.639 61.300 0.089 0.000 1.116 225 I CB 0.468 38.526 38.000 0.098 0.000 1.182 225 I HN 0.129 nan 8.210 nan 0.000 0.459 226 A N 1.250 124.118 122.820 0.080 0.000 2.445 226 A HA 0.167 4.487 4.320 0.000 0.000 0.242 226 A C 0.132 177.771 177.584 0.091 0.000 1.075 226 A CA -0.065 52.027 52.037 0.093 0.000 0.777 226 A CB -0.027 19.023 19.000 0.084 0.000 1.013 226 A HN 0.541 nan 8.150 nan 0.000 0.493 227 H N 1.280 120.366 119.070 0.027 0.000 2.928 227 H HA 0.115 4.671 4.556 0.000 0.000 0.338 227 H C 0.751 176.088 175.328 0.015 0.000 1.047 227 H CA 1.353 57.410 56.048 0.015 0.000 1.435 227 H CB 0.563 30.331 29.762 0.011 0.000 1.428 227 H HN 0.836 nan 8.280 nan 0.000 0.590 228 T N 4.035 118.567 114.554 -0.036 0.000 2.930 228 T HA 0.201 4.551 4.350 0.000 0.000 0.306 228 T C -2.253 172.562 174.700 0.192 0.000 1.045 228 T CA -1.383 60.749 62.100 0.054 0.000 1.134 228 T CB 0.733 69.589 68.868 -0.019 0.000 0.961 228 T HN 0.406 nan 8.240 nan 0.000 0.545 236 H N 0.587 119.645 119.070 -0.020 0.000 2.771 236 H HA 0.295 4.851 4.556 0.000 0.000 0.364 236 H C 0.141 175.341 175.328 -0.213 0.000 1.133 236 H CA 0.530 56.496 56.048 -0.136 0.000 1.423 236 H CB 1.022 30.690 29.762 -0.157 0.000 1.425 236 H HN 0.347 nan 8.280 nan 0.000 0.606 237 E N 1.162 121.200 120.200 -0.270 0.000 2.212 237 E HA 0.394 4.744 4.350 0.000 0.000 0.268 237 E C -0.993 175.207 176.600 -0.666 0.000 0.902 237 E CA -0.525 55.682 56.400 -0.322 0.000 0.779 237 E CB 1.569 31.211 29.700 -0.097 0.000 1.172 237 E HN 0.288 nan 8.360 nan 0.000 0.409 238 F N 1.811 121.582 119.950 -0.299 0.000 2.539 238 F HA 0.420 4.947 4.527 0.000 0.000 0.318 238 F C -0.874 174.558 175.800 -0.614 0.000 1.135 238 F CA -0.681 57.164 58.000 -0.258 0.000 0.915 238 F CB 1.064 39.977 39.000 -0.145 0.000 1.176 238 F HN 0.376 nan 8.300 nan 0.000 0.440 239 Y N 0.525 120.804 120.300 -0.035 0.000 2.499 239 Y HA 0.687 5.237 4.550 0.000 0.000 0.347 239 Y C 0.180 175.918 175.900 -0.270 0.000 0.987 239 Y CA -0.931 57.091 58.100 -0.130 0.000 1.044 239 Y CB 2.673 41.117 38.460 -0.027 0.000 1.245 239 Y HN 0.540 nan 8.280 nan 0.000 0.461 240 T N -0.728 113.758 114.554 -0.113 0.000 2.894 240 T HA 0.257 4.607 4.350 0.000 0.000 0.309 240 T C 0.432 175.092 174.700 -0.066 0.000 1.208 240 T CA -0.209 61.828 62.100 -0.104 0.000 1.016 240 T CB 1.143 69.930 68.868 -0.135 0.000 1.192 240 T HN 0.757 nan 8.240 nan 0.000 0.491 241 T N 0.317 114.840 114.554 -0.051 0.000 3.100 241 T HA 0.383 4.733 4.350 0.000 0.000 0.253 241 T C 1.075 175.772 174.700 -0.006 0.000 1.118 241 T CA 0.402 62.466 62.100 -0.060 0.000 1.058 241 T CB -0.029 68.777 68.868 -0.103 0.000 0.953 241 T HN 0.704 nan 8.240 nan 0.000 0.515 242 G N 1.002 109.819 108.800 0.029 0.000 2.857 242 G HA2 0.475 4.435 3.960 0.000 0.000 0.217 242 G HA3 0.475 4.435 3.960 0.000 0.000 0.217 242 G C -0.590 174.345 174.900 0.058 0.000 1.357 242 G CA -0.628 44.502 45.100 0.051 0.000 1.033 242 G HN 0.286 nan 8.290 nan 0.000 0.571 243 S N -0.327 115.415 115.700 0.070 0.000 2.525 243 S HA 0.343 4.813 4.470 0.000 0.000 0.285 243 S C 1.622 176.277 174.600 0.093 0.000 1.283 243 S CA 0.411 58.652 58.200 0.069 0.000 1.072 243 S CB 0.724 63.962 63.200 0.063 0.000 0.867 243 S HN 1.058 nan 8.310 nan 0.000 0.492 244 A N 5.542 128.400 122.820 0.063 0.000 1.877 244 A HA -0.080 4.240 4.320 0.000 0.000 0.216 244 A C 2.076 179.723 177.584 0.105 0.000 1.186 244 A CA 1.967 54.041 52.037 0.062 0.000 0.620 244 A CB -0.804 18.212 19.000 0.026 0.000 0.822 244 A HN 0.859 nan 8.150 nan 0.000 0.443 245 K N -0.894 119.551 120.400 0.074 0.000 2.063 245 K HA -0.124 4.196 4.320 0.000 0.000 0.208 245 K C 1.923 178.567 176.600 0.074 0.000 1.048 245 K CA 1.902 58.228 56.287 0.064 0.000 0.928 245 K CB -0.300 32.225 32.500 0.042 0.000 0.713 245 K HN 0.343 nan 8.250 nan 0.000 0.442 246 M N -0.625 119.025 119.600 0.083 0.000 2.175 246 M HA -0.039 4.441 4.480 0.000 0.000 0.264 246 M C 2.069 178.414 176.300 0.074 0.000 1.063 246 M CA 1.232 56.570 55.300 0.063 0.000 1.119 246 M CB -0.991 31.644 32.600 0.058 0.000 1.377 246 M HN 0.160 nan 8.290 nan 0.000 0.415 247 F N 1.662 121.602 119.950 -0.016 0.000 2.102 247 F HA -0.227 4.300 4.527 0.000 0.000 0.298 247 F C 2.197 177.952 175.800 -0.075 0.000 1.105 247 F CA 1.821 59.802 58.000 -0.032 0.000 1.239 247 F CB -0.074 38.926 39.000 0.000 0.000 0.991 247 F HN 0.226 nan 8.300 nan 0.000 0.474 248 E N -0.061 120.266 120.200 0.211 0.000 2.118 248 E HA -0.242 4.108 4.350 0.000 0.000 0.195 248 E C 2.100 178.678 176.600 -0.036 0.000 0.992 248 E CA 1.598 58.041 56.400 0.071 0.000 0.804 248 E CB -0.243 29.494 29.700 0.061 0.000 0.741 248 E HN 0.571 nan 8.360 nan 0.000 0.458 249 E N 0.278 120.461 120.200 -0.027 0.000 2.110 249 E HA -0.169 4.182 4.350 0.000 0.000 0.193 249 E C 2.130 178.686 176.600 -0.074 0.000 0.988 249 E CA 0.763 57.139 56.400 -0.040 0.000 0.804 249 E CB -0.012 29.676 29.700 -0.020 0.000 0.745 249 E HN 0.328 nan 8.360 nan 0.000 0.458 250 I N 0.772 121.258 120.570 -0.140 0.000 2.233 250 I HA -0.192 3.978 4.170 0.000 0.000 0.243 250 I C 2.534 178.537 176.117 -0.191 0.000 1.093 250 I CA 0.818 62.005 61.300 -0.188 0.000 1.380 250 I CB -0.204 37.619 38.000 -0.295 0.000 1.067 250 I HN 0.038 nan 8.210 nan 0.000 0.413 251 A N -0.381 122.248 122.820 -0.319 0.000 1.872 251 A HA -0.200 4.120 4.320 0.000 0.000 0.214 251 A C 2.468 179.953 177.584 -0.165 0.000 1.187 251 A CA 1.987 53.837 52.037 -0.311 0.000 0.614 251 A CB -0.806 17.869 19.000 -0.542 0.000 0.826 251 A HN 0.358 nan 8.150 nan 0.000 0.442 252 S N 0.100 115.714 115.700 -0.144 0.000 2.368 252 S HA -0.171 4.299 4.470 0.000 0.000 0.225 252 S C 2.342 176.903 174.600 -0.064 0.000 1.030 252 S CA 2.327 60.462 58.200 -0.108 0.000 0.999 252 S CB -0.458 62.699 63.200 -0.073 0.000 0.844 252 S HN 0.853 nan 8.310 nan 0.000 0.459 253 S N 0.473 116.156 115.700 -0.029 0.000 2.371 253 S HA -0.063 4.407 4.470 0.000 0.000 0.221 253 S C 1.861 176.474 174.600 0.022 0.000 1.036 253 S CA 0.722 58.921 58.200 -0.002 0.000 0.965 253 S CB -1.259 61.955 63.200 0.022 0.000 0.845 253 S HN 0.820 nan 8.310 nan 0.000 0.475 254 W N 2.288 123.510 121.300 -0.129 0.000 2.321 254 W HA -0.090 4.570 4.660 0.000 0.000 0.306 254 W C 1.367 177.816 176.519 -0.117 0.000 1.217 254 W CA 1.174 58.441 57.345 -0.131 0.000 1.257 254 W CB -0.202 29.148 29.460 -0.185 0.000 1.145 254 W HN 0.340 nan 8.180 nan 0.000 0.509 255 L N 0.393 121.497 121.223 -0.198 0.000 2.513 255 L HA 0.240 4.580 4.340 0.000 0.000 0.222 255 L C 1.686 178.450 176.870 -0.176 0.000 1.096 255 L CA 0.698 55.385 54.840 -0.255 0.000 0.857 255 L CB -0.914 41.070 42.059 -0.126 0.000 1.026 255 L HN 0.164 nan 8.230 nan 0.000 0.469 256 G N 1.798 110.520 108.800 -0.129 0.000 2.225 256 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 256 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 256 G C -0.035 174.835 174.900 -0.050 0.000 1.060 256 G CA -0.087 44.961 45.100 -0.088 0.000 0.833 256 G HN 0.317 nan 8.290 nan 0.000 0.498 257 I N 0.157 120.701 120.570 -0.044 0.000 2.405 257 I HA 0.235 4.405 4.170 0.000 0.000 0.280 257 I C 1.326 177.430 176.117 -0.022 0.000 1.027 257 I CA -0.719 60.575 61.300 -0.010 0.000 1.161 257 I CB 1.162 39.176 38.000 0.024 0.000 1.300 257 I HN 0.184 nan 8.210 nan 0.000 0.463 258 E N 3.688 123.881 120.200 -0.012 0.000 2.051 258 E HA -0.160 4.190 4.350 0.000 0.000 0.192 258 E C 1.108 177.703 176.600 -0.008 0.000 0.991 258 E CA 0.980 57.372 56.400 -0.013 0.000 0.799 258 E CB 0.125 29.820 29.700 -0.008 0.000 0.748 258 E HN 0.536 nan 8.360 nan 0.000 0.449 259 N N 1.118 119.820 118.700 0.003 0.000 2.455 259 N HA 0.054 4.794 4.740 0.000 0.000 0.258 259 N C -0.508 175.013 175.510 0.018 0.000 1.158 259 N CA -0.177 52.879 53.050 0.009 0.000 0.893 259 N CB 0.170 38.665 38.487 0.014 0.000 1.173 259 N HN 0.086 nan 8.380 nan 0.000 0.503 260 L N 1.734 122.956 121.223 -0.001 0.000 2.534 260 L HA 0.027 4.367 4.340 0.000 0.000 0.271 260 L C -0.091 176.777 176.870 -0.003 0.000 1.178 260 L CA 0.298 55.128 54.840 -0.017 0.000 0.907 260 L CB 0.316 42.281 42.059 -0.157 0.000 1.164 260 L HN -0.057 nan 8.230 nan 0.000 0.482 261 K N 4.601 125.029 120.400 0.047 0.000 2.345 261 K HA 0.753 5.073 4.320 0.000 0.000 0.255 261 K C -1.041 175.589 176.600 0.050 0.000 0.934 261 K CA -0.252 56.059 56.287 0.039 0.000 0.801 261 K CB 1.933 34.454 32.500 0.036 0.000 1.137 261 K HN 0.625 nan 8.250 nan 0.000 0.424 262 A N 3.256 126.081 122.820 0.007 0.000 2.299 262 A HA 0.619 4.940 4.320 0.000 0.000 0.332 262 A C -1.142 176.384 177.584 -0.095 0.000 1.131 262 A CA -0.629 51.357 52.037 -0.085 0.000 0.844 262 A CB 1.083 19.976 19.000 -0.178 0.000 1.251 262 A HN 0.643 nan 8.150 nan 0.000 0.486 263 Q N 0.785 120.490 119.800 -0.159 0.000 2.330 263 Q HA 0.267 4.607 4.340 0.000 0.000 0.269 263 Q C -1.086 174.936 176.000 0.036 0.000 1.022 263 Q CA -0.382 55.407 55.803 -0.024 0.000 0.796 263 Q CB 2.199 30.961 28.738 0.040 0.000 1.271 263 Q HN 0.844 nan 8.270 nan 0.000 0.450 264 Q N 3.056 122.883 119.800 0.044 0.000 2.286 264 Q HA 0.425 4.765 4.340 0.000 0.000 0.257 264 Q C -0.724 175.314 176.000 0.064 0.000 0.941 264 Q CA -0.193 55.631 55.803 0.036 0.000 0.912 264 Q CB 0.502 29.260 28.738 0.032 0.000 1.192 264 Q HN 0.590 nan 8.270 nan 0.000 0.410 265 I N -0.822 119.750 120.570 0.004 0.000 3.108 265 I HA 0.491 4.661 4.170 0.000 0.000 0.312 265 I C -1.149 174.943 176.117 -0.042 0.000 1.095 265 I CA -0.903 60.376 61.300 -0.036 0.000 1.000 265 I CB 2.083 39.932 38.000 -0.253 0.000 1.229 265 I HN 0.604 nan 8.210 nan 0.000 0.454 266 H N 3.134 122.143 119.070 -0.103 0.000 2.489 266 H HA 0.553 5.109 4.556 0.000 0.000 0.343 266 H C -0.837 174.434 175.328 -0.096 0.000 1.086 266 H CA -0.579 55.420 56.048 -0.081 0.000 1.198 266 H CB 2.225 31.969 29.762 -0.030 0.000 1.490 266 H HN 0.791 nan 8.280 nan 0.000 0.504 267 L N 3.284 124.113 121.223 -0.657 0.000 2.547 267 L HA 0.256 4.596 4.340 0.000 0.000 0.218 267 L C 1.644 178.245 176.870 -0.449 0.000 1.048 267 L CA 0.349 54.935 54.840 -0.424 0.000 0.859 267 L CB -0.001 41.884 42.059 -0.289 0.000 1.128 267 L HN 0.641 nan 8.230 nan 0.000 0.483 268 G N -0.110 108.276 108.800 -0.690 0.000 2.855 268 G HA2 0.358 4.318 3.960 0.000 0.000 0.248 268 G HA3 0.358 4.318 3.960 0.000 0.000 0.248 268 G C 0.019 174.904 174.900 -0.025 0.000 1.243 268 G CA 0.557 45.495 45.100 -0.270 0.000 0.881 268 G HN 0.351 nan 8.290 nan 0.000 0.598 269 G N 0.000 108.833 108.800 0.055 0.000 5.446 269 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 269 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 269 G CA 0.000 nan 45.100 nan 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925