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 2zxk_1_A DATA FIRST_RESID 50 DATA SEQUENCE RKFXEFPYVS PTRKQLXVDL XSTVENRLQS QLLPCNLPPD VRNFNNPNGS DATA SEQUENCE AEASLHIRSG DKSSPIDFVI GSWIHCKIPT GVSLNITSIS GFLNSSTKAP DATA SEQUENCE NFVVELIQSS SKSLVLILDL PHRKDLVLNP DYLKEYYQDT ALDSHRQSLL DATA SEQUENCE KLPEVNPYVS PSLFVRSAFS PTASXLKIDA EEEDKLEEIL RDHVSPAAKE DATA SEQUENCE VLEVWLERCV KEXXXXIVVG EEERXELERR DKSFRRKSIE DDLDLQFPRX DATA SEQUENCE FGEEVSSRVV HAIKEAFGVL 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 50 R HA 0.000 nan 4.340 nan 0.000 0.208 50 R C 0.000 176.321 176.300 0.036 0.000 0.893 50 R CA 0.000 56.122 56.100 0.037 0.000 0.921 50 R CB 0.000 30.323 30.300 0.038 0.000 0.687 51 K N 3.690 124.132 120.400 0.071 0.000 2.063 51 K HA -0.011 4.309 4.320 -0.001 0.000 0.208 51 K C 0.721 177.435 176.600 0.190 0.000 1.048 51 K CA 1.219 57.573 56.287 0.111 0.000 0.928 51 K CB -0.465 32.115 32.500 0.132 0.000 0.713 51 K HN 0.388 nan 8.250 nan 0.000 0.442 55 F N 1.161 120.809 119.950 -0.503 0.000 2.783 55 F HA -0.200 4.326 4.527 -0.001 0.000 0.222 55 F C -1.788 173.560 175.800 -0.753 0.000 1.028 55 F CA 0.889 58.417 58.000 -0.786 0.000 0.862 55 F CB -0.686 38.050 39.000 -0.439 0.000 0.744 55 F HN 0.242 nan 8.300 nan 0.000 0.850 56 P HA -0.153 nan 4.420 nan 0.000 0.225 56 P C 0.975 177.793 177.300 -0.803 0.000 1.156 56 P CA 1.558 64.204 63.100 -0.757 0.000 0.787 56 P CB 0.003 31.190 31.700 -0.854 0.000 0.802 57 Y N -0.175 119.814 120.300 -0.517 0.000 2.468 57 Y HA 0.139 4.689 4.550 -0.001 0.000 0.268 57 Y C 1.412 177.198 175.900 -0.191 0.000 1.177 57 Y CA -0.479 57.399 58.100 -0.369 0.000 1.265 57 Y CB -0.068 38.086 38.460 -0.510 0.000 1.103 57 Y HN -0.185 nan 8.280 nan 0.000 0.522 58 V N -2.569 117.298 119.914 -0.078 0.000 2.994 58 V HA 0.648 4.767 4.120 -0.001 0.000 0.318 58 V C 0.378 176.431 176.094 -0.068 0.000 1.085 58 V CA -1.444 60.833 62.300 -0.038 0.000 0.998 58 V CB 1.416 33.221 31.823 -0.029 0.000 1.063 58 V HN 0.119 nan 8.190 nan 0.000 0.447 59 S N 1.490 117.160 115.700 -0.050 0.000 2.566 59 S HA 0.230 4.699 4.470 -0.001 0.000 0.280 59 S C -1.458 173.100 174.600 -0.070 0.000 1.343 59 S CA 0.033 58.201 58.200 -0.053 0.000 1.036 59 S CB 0.405 63.582 63.200 -0.038 0.000 0.866 59 S HN 0.749 nan 8.310 nan 0.000 0.526 60 P HA -0.154 nan 4.420 nan 0.000 0.217 60 P C 1.551 178.809 177.300 -0.070 0.000 1.162 60 P CA 2.003 65.065 63.100 -0.064 0.000 0.901 60 P CB -0.409 31.260 31.700 -0.051 0.000 0.793 61 T N -1.026 113.491 114.554 -0.062 0.000 2.746 61 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 61 T C 1.861 176.506 174.700 -0.091 0.000 1.039 61 T CA 1.483 63.544 62.100 -0.064 0.000 1.142 61 T CB -0.557 68.283 68.868 -0.047 0.000 0.866 61 T HN 0.121 nan 8.240 nan 0.000 0.444 62 R N 1.238 121.680 120.500 -0.097 0.000 2.083 62 R HA -0.101 4.238 4.340 -0.001 0.000 0.237 62 R C 2.506 178.664 176.300 -0.236 0.000 1.137 62 R CA 1.397 57.417 56.100 -0.134 0.000 0.951 62 R CB -0.143 30.096 30.300 -0.102 0.000 0.851 62 R HN 0.117 nan 8.270 nan 0.000 0.434 63 K N 0.331 120.598 120.400 -0.221 0.000 1.991 63 K HA -0.251 4.068 4.320 -0.001 0.000 0.212 63 K C 2.089 178.538 176.600 -0.252 0.000 1.049 63 K CA 2.138 58.263 56.287 -0.271 0.000 0.932 63 K CB -0.243 32.190 32.500 -0.111 0.000 0.717 63 K HN 0.160 nan 8.250 nan 0.000 0.441 64 Q N 0.896 120.611 119.800 -0.142 0.000 2.135 64 Q HA -0.112 4.227 4.340 -0.001 0.000 0.204 64 Q C 0.984 176.917 176.000 -0.112 0.000 0.981 64 Q CA 0.976 56.721 55.803 -0.097 0.000 0.856 64 Q CB -0.373 28.325 28.738 -0.066 0.000 0.902 64 Q HN 0.241 nan 8.270 nan 0.000 0.425 68 D N 0.807 121.213 120.400 0.011 0.000 2.123 68 D HA -0.041 4.598 4.640 -0.001 0.000 0.196 68 D C 1.016 177.335 176.300 0.032 0.000 0.992 68 D CA 1.168 55.178 54.000 0.016 0.000 0.833 68 D CB -0.072 40.725 40.800 -0.005 0.000 0.954 68 D HN 0.144 nan 8.370 nan 0.000 0.455 72 T N 3.252 117.841 114.554 0.058 0.000 2.674 72 T HA -0.052 4.297 4.350 -0.001 0.000 0.265 72 T C 1.861 176.585 174.700 0.040 0.000 1.039 72 T CA 1.915 64.036 62.100 0.036 0.000 1.150 72 T CB -0.413 68.465 68.868 0.015 0.000 0.864 72 T HN 0.185 nan 8.240 nan 0.000 0.427 73 V N 1.407 121.351 119.914 0.050 0.000 2.255 73 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 73 V C 2.565 178.715 176.094 0.093 0.000 1.051 73 V CA 1.875 64.217 62.300 0.070 0.000 1.018 73 V CB -0.534 31.339 31.823 0.084 0.000 0.641 73 V HN 0.555 nan 8.190 nan 0.000 0.445 74 E N 0.050 120.323 120.200 0.121 0.000 2.058 74 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 74 E C 2.059 178.710 176.600 0.084 0.000 0.997 74 E CA 1.589 58.064 56.400 0.125 0.000 0.801 74 E CB -0.276 29.526 29.700 0.169 0.000 0.746 74 E HN 0.622 nan 8.360 nan 0.000 0.450 75 N N 0.687 119.428 118.700 0.068 0.000 2.120 75 N HA -0.159 4.581 4.740 -0.001 0.000 0.188 75 N C 1.791 177.319 175.510 0.031 0.000 1.024 75 N CA 0.966 54.043 53.050 0.046 0.000 0.852 75 N CB -0.295 38.215 38.487 0.038 0.000 1.003 75 N HN -0.018 nan 8.380 nan 0.000 0.424 76 R N 0.288 120.805 120.500 0.027 0.000 2.153 76 R HA 0.240 4.580 4.340 -0.001 0.000 0.218 76 R C 1.312 177.611 176.300 -0.003 0.000 1.072 76 R CA 0.514 56.618 56.100 0.006 0.000 0.990 76 R CB 0.053 30.352 30.300 -0.002 0.000 0.889 76 R HN 0.205 nan 8.270 nan 0.000 0.452 77 L N 0.825 122.057 121.223 0.014 0.000 2.857 77 L HA 0.137 4.477 4.340 -0.001 0.000 0.249 77 L C 1.658 178.542 176.870 0.024 0.000 1.172 77 L CA -0.066 54.779 54.840 0.009 0.000 0.980 77 L CB 0.132 42.208 42.059 0.028 0.000 1.299 77 L HN 0.290 nan 8.230 nan 0.000 0.535 78 Q N 0.574 120.391 119.800 0.029 0.000 2.197 78 Q HA -0.233 4.107 4.340 -0.001 0.000 0.207 78 Q C 1.882 177.897 176.000 0.025 0.000 0.984 78 Q CA 2.206 58.029 55.803 0.034 0.000 0.869 78 Q CB -0.301 28.458 28.738 0.035 0.000 0.906 78 Q HN 0.494 nan 8.270 nan 0.000 0.426 79 S N -0.884 114.824 115.700 0.014 0.000 2.527 79 S HA -0.007 4.462 4.470 -0.001 0.000 0.222 79 S C 1.536 176.142 174.600 0.009 0.000 0.985 79 S CA 0.567 58.772 58.200 0.009 0.000 0.921 79 S CB 0.264 63.465 63.200 0.002 0.000 0.772 79 S HN 0.531 nan 8.310 nan 0.000 0.529 80 Q N -0.494 119.312 119.800 0.010 0.000 2.280 80 Q HA 0.393 4.732 4.340 -0.001 0.000 0.228 80 Q C -0.912 175.103 176.000 0.024 0.000 0.857 80 Q CA -0.237 55.573 55.803 0.010 0.000 0.939 80 Q CB 0.473 29.210 28.738 -0.002 0.000 1.114 80 Q HN 0.339 nan 8.270 nan 0.000 0.514 81 L N 1.094 122.336 121.223 0.032 0.000 2.325 81 L HA 0.287 4.626 4.340 -0.001 0.000 0.279 81 L C -0.343 176.547 176.870 0.033 0.000 1.054 81 L CA -0.494 54.371 54.840 0.041 0.000 0.804 81 L CB 0.916 43.007 42.059 0.054 0.000 1.200 81 L HN 0.028 nan 8.230 nan 0.000 0.436 82 L N 4.599 125.839 121.223 0.029 0.000 2.439 82 L HA 0.449 4.789 4.340 -0.001 0.000 0.261 82 L C -1.917 174.963 176.870 0.015 0.000 1.153 82 L CA -1.923 52.928 54.840 0.019 0.000 0.808 82 L CB -0.119 41.948 42.059 0.013 0.000 1.126 82 L HN 0.449 nan 8.230 nan 0.000 0.460 83 P HA 0.041 nan 4.420 nan 0.000 0.268 83 P C -0.530 176.767 177.300 -0.005 0.000 1.205 83 P CA -0.513 62.597 63.100 0.016 0.000 0.771 83 P CB 0.366 32.077 31.700 0.019 0.000 0.858 84 C N 3.435 122.725 119.300 -0.017 0.000 2.665 84 C HA 0.088 4.548 4.460 -0.001 0.000 0.416 84 C C 1.564 176.537 174.990 -0.029 0.000 1.305 84 C CA 0.446 59.426 59.018 -0.063 0.000 1.903 84 C CB -1.240 26.430 27.740 -0.116 0.000 2.704 84 C HN 0.561 nan 8.230 nan 0.000 0.629 85 N N 1.657 120.333 118.700 -0.041 0.000 2.159 85 N HA 0.262 5.002 4.740 -0.001 0.000 0.217 85 N C -0.240 175.255 175.510 -0.025 0.000 1.223 85 N CA -0.086 52.947 53.050 -0.027 0.000 0.896 85 N CB -0.061 38.408 38.487 -0.029 0.000 1.064 85 N HN 0.777 nan 8.380 nan 0.000 0.518 86 L N 2.450 123.655 121.223 -0.030 0.000 2.559 86 L HA 0.181 4.520 4.340 -0.001 0.000 0.274 86 L C -1.783 175.084 176.870 -0.006 0.000 1.205 86 L CA -1.234 53.595 54.840 -0.019 0.000 0.907 86 L CB -0.227 41.822 42.059 -0.017 0.000 1.153 86 L HN -0.034 nan 8.230 nan 0.000 0.490 87 P HA 0.012 nan 4.420 nan 0.000 0.266 87 P C -1.950 175.355 177.300 0.008 0.000 1.193 87 P CA -0.967 62.130 63.100 -0.005 0.000 0.770 87 P CB 0.021 31.711 31.700 -0.017 0.000 0.836 88 P HA -0.197 nan 4.420 nan 0.000 0.217 88 P C 0.577 177.897 177.300 0.033 0.000 1.148 88 P CA 1.614 64.727 63.100 0.023 0.000 0.834 88 P CB -0.281 31.431 31.700 0.020 0.000 0.783 89 D N -1.794 118.622 120.400 0.027 0.000 2.325 89 D HA -0.001 4.639 4.640 -0.001 0.000 0.234 89 D C 1.054 177.390 176.300 0.061 0.000 1.122 89 D CA 0.056 54.082 54.000 0.042 0.000 0.850 89 D CB -0.550 40.259 40.800 0.015 0.000 0.921 89 D HN 0.069 nan 8.370 nan 0.000 0.513 90 V N -0.517 119.441 119.914 0.074 0.000 3.159 90 V HA 0.112 4.232 4.120 -0.001 0.000 0.234 90 V C 2.404 178.603 176.094 0.176 0.000 1.313 90 V CA -0.022 62.341 62.300 0.105 0.000 1.271 90 V CB -0.084 31.745 31.823 0.010 0.000 1.053 90 V HN 0.023 nan 8.190 nan 0.000 0.476 91 R N 1.231 121.774 120.500 0.072 0.000 2.119 91 R HA -0.123 4.216 4.340 -0.001 0.000 0.246 91 R C 0.083 176.359 176.300 -0.040 0.000 1.146 91 R CA 1.697 57.807 56.100 0.017 0.000 0.962 91 R CB -0.139 30.172 30.300 0.019 0.000 0.863 91 R HN 0.569 nan 8.270 nan 0.000 0.442 92 N N -1.271 117.427 118.700 -0.004 0.000 2.242 92 N HA 0.408 5.148 4.740 -0.001 0.000 0.292 92 N C -1.346 174.175 175.510 0.018 0.000 1.125 92 N CA -0.697 52.274 53.050 -0.131 0.000 0.783 92 N CB 1.999 40.441 38.487 -0.074 0.000 1.558 92 N HN -0.040 nan 8.380 nan 0.000 0.472 93 F N -1.618 118.234 119.950 -0.164 0.000 2.686 93 F HA 0.636 5.163 4.527 -0.001 0.000 0.311 93 F C -1.448 174.305 175.800 -0.079 0.000 1.128 93 F CA -1.004 56.907 58.000 -0.149 0.000 0.946 93 F CB 1.519 40.371 39.000 -0.247 0.000 1.336 93 F HN 0.396 nan 8.300 nan 0.000 0.457 94 N N 0.325 119.161 118.700 0.225 0.000 2.610 94 N HA 0.220 4.960 4.740 -0.001 0.000 0.264 94 N C -2.083 173.615 175.510 0.313 0.000 1.348 94 N CA -0.929 52.278 53.050 0.262 0.000 0.819 94 N CB 1.784 40.378 38.487 0.178 0.000 1.521 94 N HN 0.713 nan 8.380 nan 0.000 0.497 95 N N 1.121 120.021 118.700 0.333 0.000 2.452 95 N HA 0.104 4.844 4.740 -0.001 0.000 0.266 95 N C -1.678 173.908 175.510 0.128 0.000 1.209 95 N CA -1.184 51.991 53.050 0.208 0.000 0.929 95 N CB 0.711 39.250 38.487 0.087 0.000 1.063 95 N HN 0.331 nan 8.380 nan 0.000 0.472 96 P HA -0.178 nan 4.420 nan 0.000 0.218 96 P C 0.426 177.759 177.300 0.056 0.000 1.150 96 P CA 1.417 64.559 63.100 0.071 0.000 0.841 96 P CB 0.056 31.789 31.700 0.054 0.000 0.784 97 N N -1.669 117.059 118.700 0.046 0.000 2.461 97 N HA 0.084 4.823 4.740 -0.001 0.000 0.188 97 N C 1.107 176.638 175.510 0.034 0.000 1.134 97 N CA 0.841 53.910 53.050 0.031 0.000 0.878 97 N CB -1.054 37.442 38.487 0.015 0.000 0.972 97 N HN 0.147 nan 8.380 nan 0.000 0.456 98 G N -0.938 107.893 108.800 0.052 0.000 2.136 98 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.242 98 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.242 98 G C 0.803 175.735 174.900 0.053 0.000 0.989 98 G CA 0.630 45.768 45.100 0.063 0.000 0.682 98 G HN 0.771 nan 8.290 nan 0.000 0.522 99 S N -1.825 113.886 115.700 0.019 0.000 2.520 99 S HA 0.746 5.216 4.470 -0.001 0.000 0.219 99 S C 0.957 175.501 174.600 -0.094 0.000 1.028 99 S CA 1.186 59.368 58.200 -0.030 0.000 0.921 99 S CB 0.844 64.011 63.200 -0.055 0.000 0.844 99 S HN 1.893 nan 8.310 nan 0.000 0.495 100 A N 0.845 123.625 122.820 -0.067 0.000 2.374 100 A HA 0.825 5.144 4.320 -0.001 0.000 0.317 100 A C -0.620 177.058 177.584 0.158 0.000 1.094 100 A CA -0.551 51.427 52.037 -0.099 0.000 0.765 100 A CB 1.633 20.367 19.000 -0.444 0.000 1.268 100 A HN 0.382 nan 8.150 nan 0.000 0.438 101 E N 0.295 120.641 120.200 0.244 0.000 2.390 101 E HA 0.717 5.067 4.350 -0.001 0.000 0.277 101 E C -1.102 175.552 176.600 0.090 0.000 0.939 101 E CA -0.554 55.991 56.400 0.242 0.000 0.769 101 E CB 2.268 32.168 29.700 0.334 0.000 1.251 101 E HN 1.285 nan 8.360 nan 0.000 0.450 102 A N 1.522 124.013 122.820 -0.548 0.000 2.581 102 A HA 0.769 5.089 4.320 -0.001 0.000 0.290 102 A C -1.450 175.216 177.584 -1.530 0.000 1.119 102 A CA -0.399 50.948 52.037 -1.150 0.000 0.670 102 A CB 2.021 20.366 19.000 -1.091 0.000 1.280 102 A HN 0.357 nan 8.150 nan 0.000 0.425 103 S N -0.928 113.934 115.700 -1.397 0.000 2.543 103 S HA 0.686 5.155 4.470 -0.001 0.000 0.273 103 S C -2.160 172.188 174.600 -0.420 0.000 1.152 103 S CA -0.311 57.328 58.200 -0.935 0.000 0.910 103 S CB 1.124 63.599 63.200 -1.208 0.000 1.105 103 S HN 1.217 nan 8.310 nan 0.000 0.465 104 L N 3.618 124.698 121.223 -0.239 0.000 2.422 104 L HA 0.684 5.024 4.340 -0.001 0.000 0.264 104 L C -1.248 175.463 176.870 -0.266 0.000 0.984 104 L CA -0.228 54.529 54.840 -0.139 0.000 0.819 104 L CB 2.217 44.307 42.059 0.051 0.000 1.330 104 L HN 0.889 nan 8.230 nan 0.000 0.410 105 H N 4.052 122.823 119.070 -0.499 0.000 3.108 105 H HA 0.654 5.210 4.556 -0.001 0.000 0.329 105 H C -1.619 173.598 175.328 -0.185 0.000 0.978 105 H CA -0.312 55.429 56.048 -0.511 0.000 1.413 105 H CB 0.913 29.998 29.762 -1.129 0.000 1.670 105 H HN 0.487 nan 8.280 nan 0.000 0.512 106 I N 5.369 125.731 120.570 -0.348 0.000 2.465 106 I HA 0.458 4.628 4.170 -0.001 0.000 0.291 106 I C -0.522 175.442 176.117 -0.255 0.000 1.014 106 I CA -0.907 60.288 61.300 -0.175 0.000 1.093 106 I CB 1.380 39.345 38.000 -0.058 0.000 1.267 106 I HN 0.415 nan 8.210 nan 0.000 0.431 107 R N 4.117 124.543 120.500 -0.124 0.000 2.409 107 R HA 0.399 4.739 4.340 -0.001 0.000 0.313 107 R C -0.643 175.703 176.300 0.076 0.000 0.953 107 R CA -0.599 55.466 56.100 -0.058 0.000 0.849 107 R CB 1.971 32.240 30.300 -0.053 0.000 1.171 107 R HN 0.555 nan 8.270 nan 0.000 0.458 108 S N 1.071 116.806 115.700 0.059 0.000 2.592 108 S HA 0.436 4.906 4.470 -0.001 0.000 0.271 108 S C 0.525 175.180 174.600 0.092 0.000 1.326 108 S CA -0.293 57.970 58.200 0.105 0.000 1.024 108 S CB 0.923 64.146 63.200 0.039 0.000 0.921 108 S HN 0.696 nan 8.310 nan 0.000 0.527 109 G N 1.968 110.835 108.800 0.111 0.000 2.539 109 G HA2 0.395 4.355 3.960 -0.001 0.000 0.258 109 G HA3 0.395 4.355 3.960 -0.001 0.000 0.258 109 G C -0.435 174.496 174.900 0.051 0.000 1.202 109 G CA -0.570 44.575 45.100 0.076 0.000 0.851 109 G HN 0.840 nan 8.290 nan 0.000 0.556 110 D N -0.730 119.691 120.400 0.035 0.000 2.411 110 D HA 0.181 4.820 4.640 -0.001 0.000 0.251 110 D C 1.284 177.598 176.300 0.024 0.000 1.201 110 D CA -0.668 53.347 54.000 0.025 0.000 0.996 110 D CB 1.149 41.959 40.800 0.018 0.000 1.101 110 D HN 0.297 nan 8.370 nan 0.000 0.504 111 K N -0.764 119.646 120.400 0.018 0.000 2.113 111 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 111 K C 1.579 178.189 176.600 0.016 0.000 1.047 111 K CA 1.745 58.042 56.287 0.017 0.000 0.928 111 K CB -0.253 32.255 32.500 0.013 0.000 0.716 111 K HN 0.580 nan 8.250 nan 0.000 0.446 112 S N -0.295 115.412 115.700 0.012 0.000 2.597 112 S HA 0.066 4.535 4.470 -0.001 0.000 0.224 112 S C 0.452 175.055 174.600 0.006 0.000 0.955 112 S CA -0.645 57.561 58.200 0.009 0.000 0.933 112 S CB 0.444 63.647 63.200 0.005 0.000 0.788 112 S HN 0.067 nan 8.310 nan 0.000 0.488 113 S N 2.640 118.345 115.700 0.009 0.000 2.554 113 S HA 0.438 4.907 4.470 -0.001 0.000 0.278 113 S C -1.606 172.998 174.600 0.006 0.000 1.242 113 S CA -1.592 56.610 58.200 0.002 0.000 1.051 113 S CB 1.147 64.351 63.200 0.007 0.000 0.986 113 S HN 0.146 nan 8.310 nan 0.000 0.502 114 P HA 0.054 nan 4.420 nan 0.000 0.230 114 P C 0.162 177.468 177.300 0.011 0.000 1.158 114 P CA 0.301 63.395 63.100 -0.010 0.000 0.769 114 P CB -0.155 31.516 31.700 -0.049 0.000 0.807 115 I N 1.430 122.009 120.570 0.014 0.000 2.588 115 I HA 0.015 4.185 4.170 -0.001 0.000 0.283 115 I C 1.549 177.734 176.117 0.114 0.000 1.119 115 I CA 0.306 61.648 61.300 0.069 0.000 1.419 115 I CB 0.058 38.100 38.000 0.070 0.000 1.394 115 I HN -0.083 nan 8.210 nan 0.000 0.562 116 D N 5.894 126.393 120.400 0.165 0.000 2.394 116 D HA 0.100 4.740 4.640 -0.001 0.000 0.237 116 D C -0.013 176.501 176.300 0.356 0.000 1.028 116 D CA 1.113 55.258 54.000 0.241 0.000 0.937 116 D CB 0.617 41.593 40.800 0.293 0.000 1.072 116 D HN 0.462 nan 8.370 nan 0.000 0.457 117 F N -1.879 118.126 119.950 0.091 0.000 2.817 117 F HA 0.594 5.120 4.527 -0.001 0.000 0.317 117 F C -1.563 174.349 175.800 0.186 0.000 1.168 117 F CA -1.227 56.811 58.000 0.064 0.000 0.911 117 F CB 1.356 40.316 39.000 -0.066 0.000 1.337 117 F HN -0.271 nan 8.300 nan 0.000 0.464 118 V N 2.420 122.451 119.914 0.195 0.000 2.709 118 V HA 0.653 4.772 4.120 -0.001 0.000 0.308 118 V C -1.156 175.085 176.094 0.245 0.000 1.062 118 V CA -0.765 61.626 62.300 0.152 0.000 0.901 118 V CB 2.086 34.010 31.823 0.168 0.000 1.003 118 V HN 0.853 nan 8.190 nan 0.000 0.425 119 I N 2.870 123.605 120.570 0.275 0.000 2.656 119 I HA 0.857 5.026 4.170 -0.001 0.000 0.292 119 I C -0.215 176.100 176.117 0.330 0.000 1.144 119 I CA -0.142 61.342 61.300 0.308 0.000 1.038 119 I CB 2.094 40.362 38.000 0.447 0.000 1.244 119 I HN 0.749 nan 8.210 nan 0.000 0.420 120 G N 3.836 112.815 108.800 0.297 0.000 2.519 120 G HA2 0.714 4.674 3.960 -0.001 0.000 0.307 120 G HA3 0.714 4.674 3.960 -0.001 0.000 0.307 120 G C -1.525 173.630 174.900 0.425 0.000 1.266 120 G CA -0.413 44.985 45.100 0.497 0.000 0.970 120 G HN 0.786 nan 8.290 nan 0.000 0.481 121 S N 0.433 116.542 115.700 0.682 0.000 2.537 121 S HA 0.748 5.217 4.470 -0.001 0.000 0.271 121 S C -1.351 173.644 174.600 0.658 0.000 1.148 121 S CA -0.956 57.579 58.200 0.558 0.000 0.868 121 S CB 1.284 64.701 63.200 0.361 0.000 1.115 121 S HN 1.363 nan 8.310 nan 0.000 0.461 122 W N 2.147 123.731 121.300 0.472 0.000 2.819 122 W HA 0.816 5.476 4.660 -0.001 0.000 0.337 122 W C -2.053 174.620 176.519 0.257 0.000 1.077 122 W CA -1.332 56.232 57.345 0.366 0.000 1.226 122 W CB 0.650 30.342 29.460 0.388 0.000 1.419 122 W HN 0.630 nan 8.180 nan 0.000 0.502 123 I N 2.672 123.584 120.570 0.569 0.000 2.545 123 I HA 0.250 4.420 4.170 -0.001 0.000 0.292 123 I C -1.086 175.321 176.117 0.482 0.000 1.040 123 I CA -0.782 60.766 61.300 0.413 0.000 1.068 123 I CB 2.470 40.665 38.000 0.326 0.000 1.251 123 I HN 0.558 nan 8.210 nan 0.000 0.424 124 H N 5.088 124.328 119.070 0.283 0.000 2.589 124 H HA 0.600 5.156 4.556 -0.001 0.000 0.351 124 H C -1.700 173.565 175.328 -0.105 0.000 1.074 124 H CA -0.540 55.520 56.048 0.019 0.000 1.203 124 H CB 1.872 31.455 29.762 -0.299 0.000 1.558 124 H HN 0.654 nan 8.280 nan 0.000 0.522 125 C N 5.204 124.079 119.300 -0.708 0.000 2.789 125 C HA 0.670 5.130 4.460 -0.001 0.000 0.367 125 C C -0.597 174.069 174.990 -0.541 0.000 1.062 125 C CA -0.254 58.448 59.018 -0.527 0.000 1.297 125 C CB -1.049 26.478 27.740 -0.355 0.000 1.794 125 C HN 1.064 nan 8.230 nan 0.000 0.474 126 K N 3.594 123.706 120.400 -0.480 0.000 2.363 126 K HA 0.644 4.964 4.320 -0.001 0.000 0.289 126 K C 0.079 176.572 176.600 -0.178 0.000 1.063 126 K CA 0.584 56.702 56.287 -0.283 0.000 0.967 126 K CB -0.124 32.284 32.500 -0.153 0.000 0.987 126 K HN 1.713 nan 8.250 nan 0.000 0.473 127 I N 3.230 123.716 120.570 -0.140 0.000 2.496 127 I HA 0.371 4.541 4.170 -0.001 0.000 0.285 127 I C -0.833 175.246 176.117 -0.064 0.000 1.080 127 I CA -2.181 59.062 61.300 -0.095 0.000 1.404 127 I CB 0.596 38.551 38.000 -0.074 0.000 1.403 127 I HN 0.695 nan 8.210 nan 0.000 0.539 128 P HA -0.118 nan 4.420 nan 0.000 0.217 128 P C 1.164 178.449 177.300 -0.025 0.000 1.148 128 P CA 2.236 65.315 63.100 -0.035 0.000 0.834 128 P CB -0.167 31.513 31.700 -0.032 0.000 0.783 129 T N -1.735 112.804 114.554 -0.025 0.000 4.309 129 T HA 0.464 4.814 4.350 -0.001 0.000 0.242 129 T C 1.468 176.159 174.700 -0.014 0.000 1.142 129 T CA 0.252 62.342 62.100 -0.016 0.000 1.042 129 T CB -1.398 67.462 68.868 -0.014 0.000 1.366 129 T HN 0.210 nan 8.240 nan 0.000 0.942 130 G N 0.317 109.109 108.800 -0.013 0.000 4.843 130 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.229 130 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.229 130 G C 1.129 176.022 174.900 -0.012 0.000 1.384 130 G CA 0.732 45.827 45.100 -0.008 0.000 1.133 130 G HN 1.810 nan 8.290 nan 0.000 0.741 131 V N 1.096 121.002 119.914 -0.013 0.000 2.953 131 V HA 0.448 4.567 4.120 -0.001 0.000 0.304 131 V C 0.932 177.004 176.094 -0.038 0.000 1.138 131 V CA 1.885 64.176 62.300 -0.016 0.000 1.266 131 V CB 0.654 32.470 31.823 -0.013 0.000 0.923 131 V HN 2.178 nan 8.190 nan 0.000 0.505 132 S N 4.712 120.392 115.700 -0.034 0.000 2.647 132 S HA 0.641 5.111 4.470 -0.001 0.000 0.300 132 S C -1.028 173.529 174.600 -0.072 0.000 1.129 132 S CA -0.582 57.569 58.200 -0.082 0.000 1.029 132 S CB 1.323 64.502 63.200 -0.035 0.000 1.007 132 S HN 1.709 nan 8.310 nan 0.000 0.484 133 L N 3.738 124.883 121.223 -0.129 0.000 2.319 133 L HA 0.594 4.933 4.340 -0.001 0.000 0.280 133 L C -0.936 175.921 176.870 -0.023 0.000 1.099 133 L CA 0.237 55.039 54.840 -0.064 0.000 0.828 133 L CB 0.271 42.289 42.059 -0.068 0.000 1.150 133 L HN 0.819 nan 8.230 nan 0.000 0.442 134 N N 5.848 124.592 118.700 0.074 0.000 2.443 134 N HA 0.562 5.302 4.740 -0.001 0.000 0.269 134 N C -1.228 174.375 175.510 0.154 0.000 0.985 134 N CA -0.362 52.785 53.050 0.161 0.000 0.921 134 N CB 1.492 40.094 38.487 0.190 0.000 1.195 134 N HN 0.497 nan 8.380 nan 0.000 0.492 135 I N 1.341 122.039 120.570 0.214 0.000 2.404 135 I HA 0.459 4.629 4.170 -0.001 0.000 0.293 135 I C -0.137 176.164 176.117 0.307 0.000 0.992 135 I CA -0.776 60.656 61.300 0.220 0.000 1.149 135 I CB 1.664 39.803 38.000 0.232 0.000 1.315 135 I HN 0.450 nan 8.210 nan 0.000 0.446 136 T N 1.628 116.330 114.554 0.247 0.000 2.881 136 T HA 0.702 5.052 4.350 -0.001 0.000 0.290 136 T C -0.503 174.338 174.700 0.235 0.000 1.000 136 T CA -0.742 61.538 62.100 0.300 0.000 0.978 136 T CB 1.719 70.678 68.868 0.152 0.000 0.997 136 T HN 0.717 nan 8.240 nan 0.000 0.443 137 S N 2.304 118.195 115.700 0.318 0.000 2.550 137 S HA 0.793 5.262 4.470 -0.001 0.000 0.270 137 S C -1.365 173.438 174.600 0.338 0.000 1.145 137 S CA -0.981 57.376 58.200 0.261 0.000 0.852 137 S CB 1.187 64.533 63.200 0.243 0.000 1.119 137 S HN 0.796 nan 8.310 nan 0.000 0.465 138 I N 1.833 122.571 120.570 0.280 0.000 2.498 138 I HA 0.592 4.762 4.170 -0.001 0.000 0.290 138 I C -0.562 175.709 176.117 0.256 0.000 1.032 138 I CA -0.286 61.217 61.300 0.338 0.000 1.073 138 I CB 2.452 40.689 38.000 0.394 0.000 1.251 138 I HN 0.721 nan 8.210 nan 0.000 0.426 139 S N 3.024 118.867 115.700 0.240 0.000 2.538 139 S HA 0.744 5.214 4.470 -0.001 0.000 0.288 139 S C -0.262 174.283 174.600 -0.092 0.000 1.108 139 S CA -0.774 57.457 58.200 0.051 0.000 0.971 139 S CB 1.994 65.285 63.200 0.151 0.000 1.041 139 S HN 0.798 nan 8.310 nan 0.000 0.483 140 G N 1.426 109.969 108.800 -0.429 0.000 2.416 140 G HA2 0.704 4.664 3.960 -0.001 0.000 0.324 140 G HA3 0.704 4.664 3.960 -0.001 0.000 0.324 140 G C -1.353 173.176 174.900 -0.618 0.000 1.194 140 G CA -0.442 44.359 45.100 -0.498 0.000 0.922 140 G HN 0.474 nan 8.290 nan 0.000 0.467 141 F N 1.524 121.345 119.950 -0.215 0.000 2.518 141 F HA 0.479 5.005 4.527 -0.001 0.000 0.323 141 F C 0.310 176.110 175.800 0.000 0.000 1.129 141 F CA -0.761 57.110 58.000 -0.216 0.000 0.920 141 F CB 2.114 40.688 39.000 -0.710 0.000 1.160 141 F HN 0.095 nan 8.300 nan 0.000 0.440 142 L N 3.452 124.823 121.223 0.247 0.000 2.387 142 L HA 0.519 4.858 4.340 -0.001 0.000 0.266 142 L C 0.007 176.972 176.870 0.159 0.000 1.059 142 L CA -0.866 54.082 54.840 0.180 0.000 0.801 142 L CB 1.461 43.601 42.059 0.136 0.000 1.223 142 L HN 0.705 nan 8.230 nan 0.000 0.456 143 N N -1.308 117.462 118.700 0.116 0.000 2.671 143 N HA 0.169 4.908 4.740 -0.001 0.000 0.303 143 N C 0.375 175.936 175.510 0.085 0.000 1.277 143 N CA -0.532 52.584 53.050 0.109 0.000 0.933 143 N CB 1.266 39.811 38.487 0.098 0.000 1.190 143 N HN 0.566 nan 8.380 nan 0.000 0.600 144 S N -1.275 114.471 115.700 0.077 0.000 2.603 144 S HA -0.119 4.351 4.470 -0.001 0.000 0.229 144 S C 1.503 176.136 174.600 0.055 0.000 0.972 144 S CA 0.386 58.626 58.200 0.067 0.000 0.935 144 S CB -0.683 62.554 63.200 0.062 0.000 0.769 144 S HN 0.663 nan 8.310 nan 0.000 0.536 145 S N 0.266 115.995 115.700 0.049 0.000 2.607 145 S HA 0.161 4.631 4.470 -0.001 0.000 0.224 145 S C 0.467 175.090 174.600 0.038 0.000 0.969 145 S CA 0.172 58.395 58.200 0.038 0.000 0.927 145 S CB -0.287 62.930 63.200 0.029 0.000 0.772 145 S HN 0.469 nan 8.310 nan 0.000 0.533 146 T N 0.931 115.513 114.554 0.047 0.000 2.982 146 T HA 0.403 4.753 4.350 -0.001 0.000 0.321 146 T C -0.009 174.735 174.700 0.073 0.000 1.229 146 T CA -0.767 61.363 62.100 0.049 0.000 1.044 146 T CB 1.650 70.527 68.868 0.015 0.000 1.184 146 T HN 0.353 nan 8.240 nan 0.000 0.477 147 K N 2.397 122.861 120.400 0.108 0.000 2.367 147 K HA 0.612 4.931 4.320 -0.001 0.000 0.194 147 K C 0.860 177.561 176.600 0.168 0.000 1.027 147 K CA -0.228 56.166 56.287 0.179 0.000 1.075 147 K CB 0.359 33.023 32.500 0.273 0.000 0.845 147 K HN 0.485 nan 8.250 nan 0.000 0.529 148 A N 2.755 125.551 122.820 -0.040 0.000 2.448 148 A HA 0.272 4.592 4.320 -0.001 0.000 0.239 148 A C -2.322 175.145 177.584 -0.196 0.000 1.080 148 A CA -1.154 50.633 52.037 -0.415 0.000 0.779 148 A CB -0.138 18.678 19.000 -0.307 0.000 1.026 148 A HN 0.140 nan 8.150 nan 0.000 0.499 149 P HA 0.103 nan 4.420 nan 0.000 0.271 149 P C -0.271 177.173 177.300 0.240 0.000 1.233 149 P CA -0.290 62.837 63.100 0.044 0.000 0.789 149 P CB 0.484 32.200 31.700 0.027 0.000 0.951 150 N N 0.274 119.035 118.700 0.103 0.000 2.418 150 N HA 0.400 5.139 4.740 -0.001 0.000 0.283 150 N C -0.909 174.364 175.510 -0.395 0.000 1.267 150 N CA -0.128 52.893 53.050 -0.047 0.000 0.975 150 N CB 0.017 38.308 38.487 -0.327 0.000 1.167 150 N HN 0.334 nan 8.380 nan 0.000 0.581 151 F N -0.015 119.294 119.950 -1.067 0.000 2.520 151 F HA 0.597 5.124 4.527 -0.001 0.000 0.322 151 F C -1.191 174.223 175.800 -0.642 0.000 1.103 151 F CA -0.580 56.779 58.000 -1.068 0.000 0.926 151 F CB 1.097 39.007 39.000 -1.816 0.000 1.154 151 F HN 0.059 nan 8.300 nan 0.000 0.453 152 V N 6.477 125.737 119.914 -1.091 0.000 2.733 152 V HA 0.623 4.742 4.120 -0.001 0.000 0.306 152 V C -1.326 174.186 176.094 -0.971 0.000 1.084 152 V CA -0.925 60.907 62.300 -0.780 0.000 0.905 152 V CB 1.409 33.083 31.823 -0.248 0.000 1.010 152 V HN 0.735 nan 8.190 nan 0.000 0.424 153 V N 3.701 123.209 119.914 -0.676 0.000 2.709 153 V HA 0.837 4.956 4.120 -0.001 0.000 0.308 153 V C -1.030 174.992 176.094 -0.119 0.000 1.062 153 V CA -0.046 62.034 62.300 -0.367 0.000 0.901 153 V CB 1.947 33.622 31.823 -0.246 0.000 1.003 153 V HN 1.103 nan 8.190 nan 0.000 0.425 154 E N 5.107 125.253 120.200 -0.090 0.000 2.321 154 E HA 0.539 4.888 4.350 -0.001 0.000 0.281 154 E C -2.174 174.406 176.600 -0.035 0.000 0.910 154 E CA -0.672 55.722 56.400 -0.010 0.000 0.770 154 E CB 2.056 31.775 29.700 0.032 0.000 1.225 154 E HN 0.730 nan 8.360 nan 0.000 0.417 155 L N 5.683 126.904 121.223 -0.002 0.000 2.319 155 L HA 0.566 4.906 4.340 -0.001 0.000 0.281 155 L C -0.725 176.147 176.870 0.005 0.000 1.005 155 L CA -0.625 54.202 54.840 -0.022 0.000 0.828 155 L CB 1.365 43.410 42.059 -0.023 0.000 1.227 155 L HN 0.502 nan 8.230 nan 0.000 0.415 156 I N 3.476 124.027 120.570 -0.032 0.000 2.436 156 I HA 0.459 4.628 4.170 -0.001 0.000 0.289 156 I C -0.528 175.574 176.117 -0.025 0.000 1.010 156 I CA -0.339 60.953 61.300 -0.014 0.000 1.098 156 I CB 1.954 39.929 38.000 -0.042 0.000 1.266 156 I HN 0.598 nan 8.210 nan 0.000 0.434 157 Q N 3.608 123.414 119.800 0.009 0.000 2.315 157 Q HA 0.490 4.830 4.340 -0.001 0.000 0.273 157 Q C -0.378 175.632 176.000 0.015 0.000 1.053 157 Q CA -0.344 55.463 55.803 0.007 0.000 0.817 157 Q CB 2.139 30.887 28.738 0.016 0.000 1.326 157 Q HN 0.797 nan 8.270 nan 0.000 0.423 158 S N 0.428 116.132 115.700 0.007 0.000 2.661 158 S HA 0.234 4.704 4.470 -0.001 0.000 0.275 158 S C 0.227 174.831 174.600 0.007 0.000 1.075 158 S CA -0.181 58.022 58.200 0.005 0.000 1.251 158 S CB 0.899 64.099 63.200 -0.000 0.000 1.167 158 S HN 0.318 nan 8.310 nan 0.000 0.648 159 S N 0.398 116.103 115.700 0.008 0.000 2.722 159 S HA 0.765 5.234 4.470 -0.001 0.000 0.292 159 S C 1.176 175.783 174.600 0.011 0.000 1.135 159 S CA 0.213 58.418 58.200 0.009 0.000 1.003 159 S CB 1.405 64.610 63.200 0.009 0.000 1.067 159 S HN 0.559 nan 8.310 nan 0.000 0.546 160 S N 0.632 116.338 115.700 0.011 0.000 2.528 160 S HA 0.151 4.621 4.470 -0.001 0.000 0.219 160 S C 0.813 175.417 174.600 0.007 0.000 0.985 160 S CA 0.662 58.869 58.200 0.011 0.000 0.914 160 S CB -0.217 62.990 63.200 0.011 0.000 0.776 160 S HN 0.606 nan 8.310 nan 0.000 0.526 161 K N 0.163 120.566 120.400 0.005 0.000 2.932 161 K HA 0.450 4.770 4.320 -0.001 0.000 0.194 161 K C -0.363 176.238 176.600 0.002 0.000 1.132 161 K CA -0.165 56.124 56.287 0.003 0.000 1.071 161 K CB -0.093 32.409 32.500 0.004 0.000 0.727 161 K HN 0.103 nan 8.250 nan 0.000 0.441 162 S N 0.627 116.327 115.700 0.001 0.000 2.562 162 S HA 0.720 5.190 4.470 -0.001 0.000 0.274 162 S C -1.948 172.647 174.600 -0.009 0.000 1.160 162 S CA -0.691 57.508 58.200 -0.001 0.000 0.933 162 S CB 1.051 64.255 63.200 0.005 0.000 1.100 162 S HN 0.481 nan 8.310 nan 0.000 0.468 163 L N 4.026 125.237 121.223 -0.021 0.000 2.666 163 L HA 0.650 4.990 4.340 -0.001 0.000 0.259 163 L C -1.785 175.041 176.870 -0.072 0.000 0.919 163 L CA -0.636 54.181 54.840 -0.038 0.000 0.927 163 L CB 1.727 43.770 42.059 -0.028 0.000 1.423 163 L HN 0.590 nan 8.230 nan 0.000 0.426 164 V N 4.788 124.627 119.914 -0.126 0.000 2.432 164 V HA 0.399 4.518 4.120 -0.001 0.000 0.275 164 V C -0.157 175.830 176.094 -0.179 0.000 1.043 164 V CA -0.380 61.785 62.300 -0.225 0.000 0.925 164 V CB 1.459 33.005 31.823 -0.460 0.000 0.985 164 V HN 0.547 nan 8.190 nan 0.000 0.466 165 L N 7.087 128.217 121.223 -0.154 0.000 2.317 165 L HA 0.668 5.007 4.340 -0.001 0.000 0.281 165 L C -0.594 176.179 176.870 -0.163 0.000 1.024 165 L CA 0.229 54.993 54.840 -0.127 0.000 0.810 165 L CB 1.207 43.215 42.059 -0.085 0.000 1.240 165 L HN 0.540 nan 8.230 nan 0.000 0.427 166 I N 6.179 126.642 120.570 -0.178 0.000 2.478 166 I HA 0.426 4.596 4.170 -0.001 0.000 0.287 166 I C -1.499 174.455 176.117 -0.272 0.000 1.042 166 I CA -0.655 60.489 61.300 -0.258 0.000 1.067 166 I CB 1.994 39.839 38.000 -0.259 0.000 1.233 166 I HN 0.490 nan 8.210 nan 0.000 0.431 167 L N 6.974 128.017 121.223 -0.300 0.000 2.528 167 L HA 0.668 5.007 4.340 -0.001 0.000 0.267 167 L C -1.548 175.157 176.870 -0.276 0.000 0.961 167 L CA 0.260 54.925 54.840 -0.293 0.000 0.866 167 L CB 1.650 43.592 42.059 -0.194 0.000 1.248 167 L HN 0.610 nan 8.230 nan 0.000 0.404 168 D N 3.446 123.654 120.400 -0.320 0.000 2.713 168 D HA 0.557 5.197 4.640 -0.001 0.000 0.306 168 D C -1.995 174.223 176.300 -0.138 0.000 1.299 168 D CA -0.337 53.567 54.000 -0.160 0.000 0.823 168 D CB 1.455 42.184 40.800 -0.118 0.000 1.353 168 D HN 0.388 nan 8.370 nan 0.000 0.447 169 L N 1.946 123.207 121.223 0.063 0.000 2.480 169 L HA 0.475 4.815 4.340 -0.001 0.000 0.253 169 L C -2.470 174.538 176.870 0.231 0.000 1.324 169 L CA -1.559 53.346 54.840 0.109 0.000 0.916 169 L CB 1.121 43.297 42.059 0.196 0.000 1.160 169 L HN 0.202 nan 8.230 nan 0.000 0.503 170 P HA 0.090 nan 4.420 nan 0.000 0.264 170 P C -0.766 176.576 177.300 0.070 0.000 1.193 170 P CA 0.052 63.168 63.100 0.027 0.000 0.763 170 P CB 0.142 31.701 31.700 -0.237 0.000 0.810 171 H N 1.054 120.194 119.070 0.117 0.000 2.732 171 H HA 0.315 4.871 4.556 -0.001 0.000 0.351 171 H C 0.734 176.070 175.328 0.014 0.000 1.090 171 H CA -0.624 55.562 56.048 0.229 0.000 1.431 171 H CB 0.589 30.453 29.762 0.170 0.000 1.447 171 H HN 0.332 nan 8.280 nan 0.000 0.582 172 R N 1.578 122.134 120.500 0.093 0.000 2.432 172 R HA 0.220 4.560 4.340 -0.001 0.000 0.260 172 R C -0.239 175.949 176.300 -0.186 0.000 0.935 172 R CA -0.271 55.782 56.100 -0.077 0.000 1.080 172 R CB 0.378 30.681 30.300 0.005 0.000 1.155 172 R HN 0.481 nan 8.270 nan 0.000 0.531 173 K N 1.523 121.673 120.400 -0.416 0.000 2.371 173 K HA 0.109 4.428 4.320 -0.001 0.000 0.251 173 K C -0.959 175.512 176.600 -0.215 0.000 0.934 173 K CA -0.796 55.239 56.287 -0.419 0.000 0.798 173 K CB 2.236 34.266 32.500 -0.784 0.000 1.204 173 K HN -0.101 nan 8.250 nan 0.000 0.427 174 D N 3.182 123.518 120.400 -0.108 0.000 2.479 174 D HA -0.094 4.546 4.640 -0.001 0.000 0.257 174 D C 0.763 177.011 176.300 -0.087 0.000 1.230 174 D CA 0.003 53.969 54.000 -0.056 0.000 0.912 174 D CB 0.692 41.471 40.800 -0.035 0.000 1.130 174 D HN 0.211 nan 8.370 nan 0.000 0.515 175 L N 4.813 125.970 121.223 -0.111 0.000 2.376 175 L HA -0.095 4.244 4.340 -0.001 0.000 0.219 175 L C 2.240 179.085 176.870 -0.043 0.000 1.133 175 L CA 0.588 55.372 54.840 -0.093 0.000 0.816 175 L CB -0.416 41.514 42.059 -0.215 0.000 0.933 175 L HN 0.394 nan 8.230 nan 0.000 0.449 176 V N -1.459 118.426 119.914 -0.048 0.000 2.535 176 V HA -0.135 3.985 4.120 -0.001 0.000 0.246 176 V C 2.281 178.370 176.094 -0.008 0.000 1.045 176 V CA 0.795 63.079 62.300 -0.026 0.000 1.058 176 V CB -0.171 31.635 31.823 -0.029 0.000 0.689 176 V HN 0.291 nan 8.190 nan 0.000 0.461 177 L N 0.342 121.559 121.223 -0.010 0.000 2.141 177 L HA 0.009 4.349 4.340 -0.001 0.000 0.209 177 L C 0.681 177.560 176.870 0.015 0.000 1.094 177 L CA 1.287 56.127 54.840 0.000 0.000 0.763 177 L CB -0.037 42.019 42.059 -0.006 0.000 0.908 177 L HN 0.467 nan 8.230 nan 0.000 0.437 178 N N 0.282 118.993 118.700 0.019 0.000 2.990 178 N HA 0.165 4.904 4.740 -0.001 0.000 0.288 178 N C -1.974 173.609 175.510 0.121 0.000 1.624 178 N CA -0.989 52.103 53.050 0.069 0.000 0.961 178 N CB 0.849 39.373 38.487 0.063 0.000 1.259 178 N HN 0.158 nan 8.380 nan 0.000 0.489 179 P HA -0.139 nan 4.420 nan 0.000 0.218 179 P C 0.660 178.029 177.300 0.114 0.000 1.146 179 P CA 1.205 64.358 63.100 0.087 0.000 0.813 179 P CB 0.515 32.245 31.700 0.050 0.000 0.778 180 D N -1.557 118.913 120.400 0.117 0.000 2.178 180 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 180 D C 1.890 178.279 176.300 0.148 0.000 0.980 180 D CA 1.006 55.067 54.000 0.102 0.000 0.842 180 D CB -0.806 40.048 40.800 0.090 0.000 0.948 180 D HN 0.241 nan 8.370 nan 0.000 0.472 181 Y N 0.661 121.026 120.300 0.109 0.000 2.243 181 Y HA -0.051 4.498 4.550 -0.000 0.000 0.293 181 Y C 2.063 178.143 175.900 0.300 0.000 1.124 181 Y CA 0.579 58.812 58.100 0.222 0.000 1.159 181 Y CB -0.354 38.265 38.460 0.265 0.000 1.008 181 Y HN -0.121 nan 8.280 nan 0.000 0.527 182 L N 1.262 122.780 121.223 0.490 0.000 2.043 182 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 182 L C 2.405 179.440 176.870 0.275 0.000 1.075 182 L CA 2.290 57.373 54.840 0.405 0.000 0.752 182 L CB -0.874 41.300 42.059 0.193 0.000 0.891 182 L HN 0.276 nan 8.230 nan 0.000 0.432 183 K N -0.477 120.006 120.400 0.139 0.000 2.001 183 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 183 K C 1.963 178.536 176.600 -0.046 0.000 1.048 183 K CA 1.721 58.037 56.287 0.048 0.000 0.932 183 K CB -0.202 32.309 32.500 0.018 0.000 0.715 183 K HN 0.651 nan 8.250 nan 0.000 0.437 184 E N -0.855 119.238 120.200 -0.179 0.000 2.072 184 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 184 E C 1.762 178.064 176.600 -0.497 0.000 0.985 184 E CA 1.249 57.407 56.400 -0.405 0.000 0.801 184 E CB -0.378 28.930 29.700 -0.654 0.000 0.750 184 E HN 0.482 nan 8.360 nan 0.000 0.452 185 Y N -1.027 119.096 120.300 -0.295 0.000 2.448 185 Y HA 0.042 4.592 4.550 -0.001 0.000 0.289 185 Y C 1.268 176.761 175.900 -0.679 0.000 1.114 185 Y CA 0.575 58.333 58.100 -0.570 0.000 1.235 185 Y CB 0.263 38.197 38.460 -0.876 0.000 1.045 185 Y HN 0.028 nan 8.280 nan 0.000 0.554 186 Y N -1.900 118.456 120.300 0.093 0.000 2.664 186 Y HA 0.052 4.602 4.550 -0.000 0.000 0.278 186 Y C 2.139 178.065 175.900 0.043 0.000 1.130 186 Y CA -0.131 58.021 58.100 0.086 0.000 1.260 186 Y CB -0.194 38.324 38.460 0.097 0.000 1.369 186 Y HN -0.140 nan 8.280 nan 0.000 0.499 187 Q N 0.648 120.542 119.800 0.157 0.000 1.946 187 Q HA -0.142 4.198 4.340 -0.001 0.000 0.199 187 Q C 1.087 177.105 176.000 0.030 0.000 0.979 187 Q CA 1.521 57.371 55.803 0.079 0.000 0.834 187 Q CB -0.162 28.609 28.738 0.055 0.000 0.899 187 Q HN 0.314 nan 8.270 nan 0.000 0.431 188 D N -0.118 120.278 120.400 -0.006 0.000 2.411 188 D HA -0.100 4.539 4.640 -0.001 0.000 0.226 188 D C 1.007 177.291 176.300 -0.028 0.000 0.988 188 D CA 0.990 54.971 54.000 -0.031 0.000 0.938 188 D CB -0.094 40.665 40.800 -0.068 0.000 0.883 188 D HN 0.176 nan 8.370 nan 0.000 0.525 189 T N -0.477 114.072 114.554 -0.010 0.000 3.022 189 T HA 0.286 4.636 4.350 -0.001 0.000 0.250 189 T C 1.094 175.812 174.700 0.030 0.000 1.060 189 T CA 0.461 62.564 62.100 0.005 0.000 1.013 189 T CB 0.217 69.080 68.868 -0.009 0.000 0.982 189 T HN 0.209 nan 8.240 nan 0.000 0.508 190 A N 1.228 124.061 122.820 0.023 0.000 2.715 190 A HA -0.196 4.124 4.320 -0.001 0.000 0.301 190 A C 1.517 179.104 177.584 0.005 0.000 1.515 190 A CA 0.607 52.643 52.037 -0.001 0.000 0.816 190 A CB -2.434 16.542 19.000 -0.040 0.000 1.004 190 A HN 0.592 nan 8.150 nan 0.000 0.483 191 L N -1.565 119.718 121.223 0.100 0.000 2.353 191 L HA -0.155 4.184 4.340 -0.001 0.000 0.220 191 L C 2.086 179.052 176.870 0.160 0.000 1.133 191 L CA 1.854 56.814 54.840 0.199 0.000 0.798 191 L CB -0.227 41.980 42.059 0.247 0.000 0.922 191 L HN 0.642 nan 8.230 nan 0.000 0.445 192 D N -0.832 119.615 120.400 0.078 0.000 2.277 192 D HA -0.125 4.514 4.640 -0.001 0.000 0.208 192 D C 2.269 178.566 176.300 -0.005 0.000 0.962 192 D CA 1.063 55.095 54.000 0.052 0.000 0.865 192 D CB 0.290 41.115 40.800 0.042 0.000 0.939 192 D HN 0.257 nan 8.370 nan 0.000 0.510 193 S N -0.992 114.645 115.700 -0.106 0.000 2.423 193 S HA -0.180 4.290 4.470 -0.001 0.000 0.231 193 S C 1.818 176.322 174.600 -0.159 0.000 1.014 193 S CA 0.699 58.803 58.200 -0.160 0.000 0.965 193 S CB -0.547 62.523 63.200 -0.216 0.000 0.785 193 S HN 0.355 nan 8.310 nan 0.000 0.495 194 H N 1.475 120.567 119.070 0.037 0.000 2.326 194 H HA 0.098 4.653 4.556 -0.001 0.000 0.301 194 H C 2.472 177.814 175.328 0.023 0.000 1.081 194 H CA 1.560 57.629 56.048 0.035 0.000 1.334 194 H CB -0.408 29.377 29.762 0.037 0.000 1.385 194 H HN 0.426 nan 8.280 nan 0.000 0.504 195 R N 1.146 121.728 120.500 0.137 0.000 2.070 195 R HA -0.151 4.189 4.340 -0.001 0.000 0.232 195 R C 2.279 178.603 176.300 0.041 0.000 1.138 195 R CA 1.744 57.886 56.100 0.070 0.000 0.936 195 R CB 0.022 30.353 30.300 0.052 0.000 0.839 195 R HN 0.449 nan 8.270 nan 0.000 0.429 196 Q N -0.457 119.358 119.800 0.025 0.000 2.135 196 Q HA -0.118 4.222 4.340 -0.001 0.000 0.204 196 Q C 2.223 178.228 176.000 0.008 0.000 0.981 196 Q CA 1.852 57.661 55.803 0.009 0.000 0.856 196 Q CB -0.056 28.681 28.738 -0.002 0.000 0.902 196 Q HN 0.255 nan 8.270 nan 0.000 0.425 197 S N 0.688 116.399 115.700 0.019 0.000 2.345 197 S HA -0.084 4.386 4.470 -0.001 0.000 0.220 197 S C 1.829 176.439 174.600 0.017 0.000 1.031 197 S CA 0.709 58.924 58.200 0.026 0.000 0.996 197 S CB -0.126 63.108 63.200 0.056 0.000 0.882 197 S HN 0.147 nan 8.310 nan 0.000 0.445 198 L N 1.776 123.022 121.223 0.038 0.000 2.012 198 L HA -0.035 4.304 4.340 -0.001 0.000 0.210 198 L C 2.156 179.012 176.870 -0.024 0.000 1.073 198 L CA 1.447 56.290 54.840 0.005 0.000 0.748 198 L CB -1.319 40.760 42.059 0.034 0.000 0.891 198 L HN 0.309 nan 8.230 nan 0.000 0.431 199 L N -1.073 120.146 121.223 -0.006 0.000 2.127 199 L HA -0.278 4.062 4.340 -0.001 0.000 0.211 199 L C 2.504 179.360 176.870 -0.023 0.000 1.089 199 L CA 1.026 55.859 54.840 -0.011 0.000 0.757 199 L CB -0.297 41.762 42.059 -0.000 0.000 0.899 199 L HN 0.210 nan 8.230 nan 0.000 0.434 200 K N 0.039 120.423 120.400 -0.028 0.000 2.152 200 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 200 K C 0.544 177.113 176.600 -0.051 0.000 1.048 200 K CA 0.530 56.797 56.287 -0.033 0.000 0.933 200 K CB -0.318 32.165 32.500 -0.028 0.000 0.721 200 K HN 0.140 nan 8.250 nan 0.000 0.447 201 L N 1.983 123.155 121.223 -0.085 0.000 2.540 201 L HA -0.017 4.323 4.340 -0.001 0.000 0.276 201 L C -1.510 175.324 176.870 -0.060 0.000 1.212 201 L CA -0.946 53.832 54.840 -0.103 0.000 0.893 201 L CB 0.122 42.084 42.059 -0.162 0.000 1.138 201 L HN 0.055 nan 8.230 nan 0.000 0.491 202 P HA -0.094 nan 4.420 nan 0.000 0.223 202 P C 0.680 177.966 177.300 -0.024 0.000 1.151 202 P CA 0.856 63.938 63.100 -0.029 0.000 0.787 202 P CB 0.306 31.992 31.700 -0.023 0.000 0.788 203 E N -1.193 118.988 120.200 -0.031 0.000 2.478 203 E HA 0.039 4.388 4.350 -0.001 0.000 0.194 203 E C 0.169 176.759 176.600 -0.017 0.000 1.045 203 E CA 0.242 56.630 56.400 -0.021 0.000 0.868 203 E CB -0.144 29.542 29.700 -0.023 0.000 0.885 203 E HN 0.060 nan 8.360 nan 0.000 0.505 204 V N 2.345 122.245 119.914 -0.023 0.000 2.394 204 V HA 0.298 4.417 4.120 -0.001 0.000 0.282 204 V C -0.093 176.001 176.094 -0.001 0.000 1.031 204 V CA -0.850 61.441 62.300 -0.015 0.000 0.881 204 V CB 1.203 33.010 31.823 -0.027 0.000 0.982 204 V HN 0.152 nan 8.190 nan 0.000 0.451 205 N N 4.504 123.213 118.700 0.014 0.000 2.380 205 N HA 0.551 5.291 4.740 -0.001 0.000 0.290 205 N C -2.996 172.541 175.510 0.044 0.000 1.236 205 N CA -1.524 51.541 53.050 0.024 0.000 0.780 205 N CB 2.581 41.083 38.487 0.026 0.000 1.438 205 N HN 0.270 nan 8.380 nan 0.000 0.491 206 P HA 0.058 nan 4.420 nan 0.000 0.271 206 P C -1.064 176.295 177.300 0.099 0.000 1.216 206 P CA 0.224 63.357 63.100 0.054 0.000 0.776 206 P CB 0.167 31.880 31.700 0.022 0.000 0.881 207 Y N 3.410 123.705 120.300 -0.009 0.000 2.330 207 Y HA 0.512 5.062 4.550 -0.001 0.000 0.336 207 Y C -1.120 174.789 175.900 0.015 0.000 1.036 207 Y CA -0.726 57.376 58.100 0.003 0.000 1.125 207 Y CB 1.189 39.647 38.460 -0.003 0.000 1.194 207 Y HN 0.082 nan 8.280 nan 0.000 0.469 208 V N 6.149 125.653 119.914 -0.684 0.000 2.407 208 V HA 0.231 4.351 4.120 -0.001 0.000 0.291 208 V C -0.140 175.498 176.094 -0.759 0.000 1.018 208 V CA -0.915 61.065 62.300 -0.534 0.000 0.842 208 V CB 1.359 33.039 31.823 -0.237 0.000 0.996 208 V HN 0.893 nan 8.190 nan 0.000 0.426 209 S N 6.508 121.884 115.700 -0.540 0.000 2.546 209 S HA 0.138 4.608 4.470 -0.001 0.000 0.290 209 S C -1.060 173.479 174.600 -0.102 0.000 1.290 209 S CA -0.558 57.489 58.200 -0.254 0.000 1.069 209 S CB 0.935 64.201 63.200 0.110 0.000 0.846 209 S HN 0.626 nan 8.310 nan 0.000 0.495 210 P HA -0.050 nan 4.420 nan 0.000 0.220 210 P C 0.127 177.451 177.300 0.041 0.000 1.144 210 P CA 0.770 63.880 63.100 0.017 0.000 0.800 210 P CB 0.103 31.839 31.700 0.060 0.000 0.772 211 S N -0.899 114.846 115.700 0.075 0.000 2.438 211 S HA 0.234 4.704 4.470 -0.001 0.000 0.293 211 S C 1.178 175.838 174.600 0.100 0.000 1.141 211 S CA -0.663 57.598 58.200 0.101 0.000 1.080 211 S CB -0.109 63.176 63.200 0.142 0.000 0.978 211 S HN -0.119 nan 8.310 nan 0.000 0.479 212 L N 4.513 125.792 121.223 0.093 0.000 2.042 212 L HA -0.083 4.257 4.340 -0.001 0.000 0.210 212 L C 2.049 178.979 176.870 0.101 0.000 1.076 212 L CA 1.524 56.413 54.840 0.082 0.000 0.749 212 L CB -0.576 41.528 42.059 0.074 0.000 0.893 212 L HN 0.722 nan 8.230 nan 0.000 0.432 213 F N 0.482 120.441 119.950 0.016 0.000 2.091 213 F HA -0.278 4.249 4.527 -0.001 0.000 0.299 213 F C 2.380 178.184 175.800 0.006 0.000 1.103 213 F CA 1.792 59.801 58.000 0.016 0.000 1.228 213 F CB -0.156 38.850 39.000 0.011 0.000 0.984 213 F HN -0.260 nan 8.300 nan 0.000 0.477 214 V N 1.059 121.054 119.914 0.135 0.000 2.287 214 V HA -0.340 3.780 4.120 -0.001 0.000 0.248 214 V C 2.337 178.412 176.094 -0.033 0.000 1.053 214 V CA 2.401 64.708 62.300 0.012 0.000 1.027 214 V CB -0.734 31.192 31.823 0.171 0.000 0.646 214 V HN 0.324 nan 8.190 nan 0.000 0.447 215 R N 1.149 121.691 120.500 0.071 0.000 2.127 215 R HA -0.158 4.182 4.340 -0.001 0.000 0.238 215 R C 2.409 178.723 176.300 0.023 0.000 1.134 215 R CA 1.769 57.933 56.100 0.106 0.000 0.975 215 R CB -0.739 29.597 30.300 0.059 0.000 0.865 215 R HN 0.683 nan 8.270 nan 0.000 0.447 216 S N 0.354 115.994 115.700 -0.101 0.000 2.470 216 S HA 0.119 4.588 4.470 -0.001 0.000 0.225 216 S C 1.994 176.473 174.600 -0.202 0.000 1.006 216 S CA 0.418 58.539 58.200 -0.133 0.000 0.934 216 S CB 0.355 63.451 63.200 -0.174 0.000 0.778 216 S HN 0.343 nan 8.310 nan 0.000 0.517 217 A N 0.158 122.740 122.820 -0.397 0.000 2.218 217 A HA 0.462 4.782 4.320 -0.001 0.000 0.209 217 A C 0.388 177.663 177.584 -0.515 0.000 1.168 217 A CA -0.323 51.374 52.037 -0.567 0.000 0.804 217 A CB -0.400 18.207 19.000 -0.655 0.000 0.834 217 A HN 0.530 nan 8.150 nan 0.000 0.482 218 F N 0.695 120.602 119.950 -0.071 0.000 2.377 218 F HA 0.371 4.898 4.527 -0.001 0.000 0.328 218 F C 1.332 177.190 175.800 0.097 0.000 1.094 218 F CA -0.297 57.696 58.000 -0.012 0.000 1.093 218 F CB 1.263 40.266 39.000 0.004 0.000 1.214 218 F HN 0.137 nan 8.300 nan 0.000 0.518 219 S N 2.275 118.174 115.700 0.333 0.000 2.624 219 S HA 0.214 4.684 4.470 -0.001 0.000 0.263 219 S C -1.654 172.907 174.600 -0.067 0.000 1.287 219 S CA -1.090 57.156 58.200 0.077 0.000 0.990 219 S CB 1.001 64.163 63.200 -0.064 0.000 0.950 219 S HN 0.474 nan 8.310 nan 0.000 0.561 220 P HA -0.021 nan 4.420 nan 0.000 0.225 220 P C 1.064 178.325 177.300 -0.064 0.000 1.148 220 P CA 1.199 64.213 63.100 -0.144 0.000 0.779 220 P CB -0.501 31.082 31.700 -0.195 0.000 0.780 221 T N -4.119 110.413 114.554 -0.038 0.000 3.069 221 T HA 0.445 4.795 4.350 -0.001 0.000 0.252 221 T C 0.985 175.720 174.700 0.058 0.000 1.053 221 T CA -0.220 61.912 62.100 0.054 0.000 0.964 221 T CB -0.461 68.510 68.868 0.172 0.000 1.005 221 T HN 0.082 nan 8.240 nan 0.000 0.532 222 A N 1.691 124.528 122.820 0.029 0.000 2.565 222 A HA 0.478 4.797 4.320 -0.001 0.000 0.237 222 A C 0.710 178.254 177.584 -0.066 0.000 1.053 222 A CA -0.197 51.816 52.037 -0.040 0.000 0.755 222 A CB -0.053 18.887 19.000 -0.101 0.000 0.980 222 A HN 0.450 nan 8.150 nan 0.000 0.506 226 K N 2.616 123.050 120.400 0.056 0.000 2.265 226 K HA 0.757 5.077 4.320 -0.001 0.000 0.267 226 K C -1.425 175.182 176.600 0.012 0.000 0.994 226 K CA -0.430 55.878 56.287 0.034 0.000 0.860 226 K CB 1.277 33.836 32.500 0.099 0.000 1.099 226 K HN 0.501 nan 8.250 nan 0.000 0.448 227 I N 3.778 124.344 120.570 -0.007 0.000 2.460 227 I HA 0.361 4.531 4.170 -0.001 0.000 0.298 227 I C -1.157 174.959 176.117 -0.003 0.000 0.989 227 I CA -0.440 60.855 61.300 -0.007 0.000 1.173 227 I CB 1.840 39.833 38.000 -0.013 0.000 1.338 227 I HN 0.773 nan 8.210 nan 0.000 0.456 228 D N 4.785 125.185 120.400 -0.001 0.000 2.734 228 D HA 0.728 5.368 4.640 -0.001 0.000 0.224 228 D C -1.338 174.962 176.300 0.000 0.000 1.222 228 D CA -0.654 53.347 54.000 0.001 0.000 0.761 228 D CB 1.245 42.048 40.800 0.006 0.000 1.569 228 D HN 0.779 nan 8.370 nan 0.000 0.477 229 A N 1.099 123.919 122.820 0.001 0.000 2.582 229 A HA 0.699 5.019 4.320 -0.001 0.000 0.297 229 A C 0.248 177.833 177.584 0.002 0.000 1.059 229 A CA -0.077 51.961 52.037 0.001 0.000 0.705 229 A CB 1.199 20.198 19.000 -0.002 0.000 1.279 229 A HN 0.830 nan 8.150 nan 0.000 0.404 230 E N -0.275 119.927 120.200 0.002 0.000 3.498 230 E HA -0.223 4.126 4.350 -0.001 0.000 0.395 230 E C 0.783 177.384 176.600 0.003 0.000 1.577 230 E CA 2.968 59.369 56.400 0.002 0.000 1.700 230 E CB -0.962 28.739 29.700 0.002 0.000 1.647 230 E HN 1.950 nan 8.360 nan 0.000 0.442 231 E N 0.498 120.700 120.200 0.003 0.000 2.418 231 E HA 0.119 4.469 4.350 -0.001 0.000 0.261 231 E C 0.960 177.562 176.600 0.003 0.000 1.070 231 E CA 0.789 57.190 56.400 0.003 0.000 0.931 231 E CB -0.167 29.534 29.700 0.003 0.000 0.954 231 E HN 0.452 nan 8.360 nan 0.000 0.439 232 E N 0.312 120.514 120.200 0.002 0.000 2.442 232 E HA -0.019 4.331 4.350 -0.001 0.000 0.195 232 E C 0.703 177.303 176.600 0.001 0.000 1.030 232 E CA 0.435 56.837 56.400 0.002 0.000 0.869 232 E CB 0.470 30.171 29.700 0.001 0.000 0.857 232 E HN 0.666 nan 8.360 nan 0.000 0.505 233 D N 1.635 122.036 120.400 0.002 0.000 2.178 233 D HA -0.126 4.513 4.640 -0.001 0.000 0.202 233 D C 1.803 178.107 176.300 0.007 0.000 0.974 233 D CA 0.992 54.994 54.000 0.002 0.000 0.841 233 D CB 0.158 40.959 40.800 0.002 0.000 0.953 233 D HN 0.019 nan 8.370 nan 0.000 0.478 234 K N 0.952 121.357 120.400 0.008 0.000 2.103 234 K HA -0.093 4.227 4.320 -0.001 0.000 0.204 234 K C 1.995 178.604 176.600 0.015 0.000 1.052 234 K CA 0.318 56.613 56.287 0.012 0.000 0.945 234 K CB -0.367 32.138 32.500 0.007 0.000 0.722 234 K HN -0.033 nan 8.250 nan 0.000 0.443 235 L N 1.439 122.667 121.223 0.009 0.000 1.989 235 L HA -0.145 4.195 4.340 -0.001 0.000 0.211 235 L C 2.013 178.890 176.870 0.011 0.000 1.071 235 L CA 2.065 56.909 54.840 0.007 0.000 0.749 235 L CB -0.883 41.177 42.059 0.002 0.000 0.890 235 L HN 0.295 nan 8.230 nan 0.000 0.431 236 E N -0.423 119.781 120.200 0.006 0.000 2.118 236 E HA -0.263 4.087 4.350 -0.001 0.000 0.195 236 E C 2.194 178.801 176.600 0.013 0.000 0.992 236 E CA 1.459 57.861 56.400 0.002 0.000 0.804 236 E CB -0.242 29.455 29.700 -0.005 0.000 0.741 236 E HN 0.625 nan 8.360 nan 0.000 0.458 237 E N -0.036 120.179 120.200 0.025 0.000 2.106 237 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 237 E C 2.058 178.717 176.600 0.099 0.000 0.984 237 E CA 1.072 57.499 56.400 0.045 0.000 0.806 237 E CB -0.096 29.634 29.700 0.050 0.000 0.750 237 E HN 0.376 nan 8.360 nan 0.000 0.458 238 I N 1.001 121.631 120.570 0.100 0.000 2.252 238 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 238 I C 2.526 178.715 176.117 0.121 0.000 1.102 238 I CA 0.766 62.157 61.300 0.153 0.000 1.385 238 I CB -0.202 37.834 38.000 0.060 0.000 1.064 238 I HN 0.168 nan 8.210 nan 0.000 0.414 239 L N 0.313 121.566 121.223 0.049 0.000 2.017 239 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 239 L C 2.815 179.686 176.870 0.002 0.000 1.073 239 L CA 1.636 56.486 54.840 0.016 0.000 0.745 239 L CB -0.637 41.417 42.059 -0.009 0.000 0.894 239 L HN 0.284 nan 8.230 nan 0.000 0.432 240 R N -0.026 120.470 120.500 -0.006 0.000 2.073 240 R HA -0.143 4.197 4.340 -0.001 0.000 0.229 240 R C 1.588 177.848 176.300 -0.067 0.000 1.120 240 R CA 1.810 57.891 56.100 -0.032 0.000 0.967 240 R CB -0.002 30.281 30.300 -0.028 0.000 0.862 240 R HN 0.281 nan 8.270 nan 0.000 0.436 241 D N -1.082 119.266 120.400 -0.088 0.000 2.327 241 D HA -0.002 4.638 4.640 -0.001 0.000 0.205 241 D C 1.233 177.179 176.300 -0.591 0.000 0.989 241 D CA 0.862 54.679 54.000 -0.305 0.000 0.873 241 D CB 0.295 40.891 40.800 -0.342 0.000 0.955 241 D HN 0.439 nan 8.370 nan 0.000 0.515 242 H N -1.113 117.958 119.070 0.001 0.000 2.258 242 H HA 0.195 4.751 4.556 -0.001 0.000 0.250 242 H C 2.098 177.427 175.328 0.001 0.000 0.908 242 H CA 0.164 56.217 56.048 0.009 0.000 1.096 242 H CB 0.523 30.292 29.762 0.011 0.000 1.422 242 H HN -0.114 nan 8.280 nan 0.000 0.469 243 V N 1.459 121.431 119.914 0.097 0.000 2.358 243 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 243 V C 2.402 178.493 176.094 -0.005 0.000 1.047 243 V CA 1.883 64.203 62.300 0.034 0.000 1.035 243 V CB -0.461 31.373 31.823 0.018 0.000 0.658 243 V HN 0.295 nan 8.190 nan 0.000 0.452 244 S N 0.351 116.042 115.700 -0.016 0.000 2.353 244 S HA -0.132 4.338 4.470 -0.001 0.000 0.222 244 S C -0.005 174.579 174.600 -0.026 0.000 1.035 244 S CA 2.032 60.216 58.200 -0.027 0.000 1.025 244 S CB -1.502 61.677 63.200 -0.035 0.000 0.902 244 S HN 0.495 nan 8.310 nan 0.000 0.440 245 P HA -0.030 nan 4.420 nan 0.000 0.216 245 P C 1.402 178.681 177.300 -0.036 0.000 1.150 245 P CA 1.482 64.569 63.100 -0.022 0.000 0.837 245 P CB -0.145 31.542 31.700 -0.022 0.000 0.786 246 A N 0.152 122.945 122.820 -0.045 0.000 1.855 246 A HA -0.056 4.263 4.320 -0.001 0.000 0.215 246 A C 2.373 179.837 177.584 -0.199 0.000 1.191 246 A CA 2.062 54.003 52.037 -0.161 0.000 0.613 246 A CB -1.634 17.324 19.000 -0.070 0.000 0.829 246 A HN 0.174 nan 8.150 nan 0.000 0.442 247 A N -0.121 122.649 122.820 -0.083 0.000 1.917 247 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 247 A C 2.114 179.724 177.584 0.044 0.000 1.182 247 A CA 2.063 54.092 52.037 -0.014 0.000 0.633 247 A CB -0.487 18.519 19.000 0.009 0.000 0.819 247 A HN 0.563 nan 8.150 nan 0.000 0.448 248 K N -0.910 119.494 120.400 0.007 0.000 2.097 248 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 248 K C 2.141 178.751 176.600 0.016 0.000 1.050 248 K CA 1.433 57.730 56.287 0.017 0.000 0.938 248 K CB -0.074 32.428 32.500 0.002 0.000 0.718 248 K HN 0.718 nan 8.250 nan 0.000 0.442 249 E N 0.599 120.789 120.200 -0.017 0.000 2.046 249 E HA -0.131 4.219 4.350 -0.001 0.000 0.190 249 E C 1.889 178.502 176.600 0.022 0.000 0.982 249 E CA 0.772 57.170 56.400 -0.003 0.000 0.800 249 E CB 0.234 29.922 29.700 -0.020 0.000 0.756 249 E HN -0.024 nan 8.360 nan 0.000 0.449 250 V N 1.539 121.432 119.914 -0.036 0.000 2.392 250 V HA -0.261 3.859 4.120 -0.001 0.000 0.249 250 V C 2.437 178.672 176.094 0.235 0.000 1.059 250 V CA 1.539 63.892 62.300 0.088 0.000 1.051 250 V CB -0.525 31.324 31.823 0.043 0.000 0.658 250 V HN 0.357 nan 8.190 nan 0.000 0.455 251 L N 0.074 121.424 121.223 0.212 0.000 2.093 251 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 251 L C 2.467 179.380 176.870 0.072 0.000 1.085 251 L CA 1.837 56.698 54.840 0.036 0.000 0.755 251 L CB -0.777 41.174 42.059 -0.180 0.000 0.904 251 L HN 0.272 nan 8.230 nan 0.000 0.435 252 E N -0.431 119.808 120.200 0.065 0.000 2.077 252 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 252 E C 2.364 179.008 176.600 0.073 0.000 0.989 252 E CA 1.668 58.098 56.400 0.051 0.000 0.800 252 E CB -0.873 28.851 29.700 0.039 0.000 0.746 252 E HN 0.516 nan 8.360 nan 0.000 0.452 253 V N -0.250 119.731 119.914 0.112 0.000 2.490 253 V HA -0.177 3.942 4.120 -0.001 0.000 0.250 253 V C 1.962 178.149 176.094 0.154 0.000 1.061 253 V CA 1.839 64.209 62.300 0.115 0.000 1.064 253 V CB -0.525 31.366 31.823 0.113 0.000 0.670 253 V HN 0.359 nan 8.190 nan 0.000 0.461 254 W N 0.418 121.719 121.300 0.002 0.000 2.381 254 W HA -0.014 4.646 4.660 -0.001 0.000 0.301 254 W C 2.127 178.611 176.519 -0.058 0.000 1.205 254 W CA 2.113 59.447 57.345 -0.018 0.000 1.285 254 W CB -0.249 29.214 29.460 0.005 0.000 1.133 254 W HN 0.247 nan 8.180 nan 0.000 0.521 255 L N 0.322 121.538 121.223 -0.011 0.000 2.056 255 L HA -0.187 4.152 4.340 -0.001 0.000 0.207 255 L C 2.477 179.242 176.870 -0.175 0.000 1.078 255 L CA 1.343 56.067 54.840 -0.192 0.000 0.749 255 L CB -0.713 41.307 42.059 -0.065 0.000 0.901 255 L HN -0.085 nan 8.230 nan 0.000 0.433 256 E N -0.193 119.957 120.200 -0.083 0.000 2.230 256 E HA -0.042 4.307 4.350 -0.001 0.000 0.192 256 E C 1.986 178.541 176.600 -0.075 0.000 0.987 256 E CA 0.665 57.023 56.400 -0.069 0.000 0.841 256 E CB 0.185 29.866 29.700 -0.031 0.000 0.783 256 E HN 0.400 nan 8.360 nan 0.000 0.481 257 R N -1.060 119.400 120.500 -0.066 0.000 2.394 257 R HA 0.254 4.593 4.340 -0.001 0.000 0.220 257 R C 1.806 178.101 176.300 -0.010 0.000 0.887 257 R CA 0.132 56.217 56.100 -0.024 0.000 1.034 257 R CB -0.368 29.946 30.300 0.023 0.000 1.179 257 R HN 0.124 nan 8.270 nan 0.000 0.561 258 C N -0.156 119.044 119.300 -0.167 0.000 2.654 258 C HA 0.189 4.649 4.460 -0.001 0.000 0.288 258 C C 2.597 177.355 174.990 -0.386 0.000 1.578 258 C CA 0.000 58.852 59.018 -0.277 0.000 1.941 258 C CB -0.590 26.927 27.740 -0.372 0.000 1.856 258 C HN 0.060 nan 8.230 nan 0.000 0.706 259 V N 1.907 121.414 119.914 -0.678 0.000 2.215 259 V HA -0.179 3.941 4.120 -0.001 0.000 0.246 259 V C 1.310 177.235 176.094 -0.283 0.000 1.047 259 V CA 1.672 63.650 62.300 -0.537 0.000 0.999 259 V CB -0.769 30.629 31.823 -0.709 0.000 0.635 259 V HN 0.514 nan 8.190 nan 0.000 0.450 260 K N 1.515 121.774 120.400 -0.235 0.000 2.416 260 K HA 0.367 4.687 4.320 -0.001 0.000 0.283 260 K C -0.146 176.395 176.600 -0.098 0.000 1.037 260 K CA 0.898 57.103 56.287 -0.137 0.000 0.995 260 K CB 0.505 32.939 32.500 -0.109 0.000 0.938 260 K HN 0.586 nan 8.250 nan 0.000 0.475 267 V N 0.425 120.355 119.914 0.027 0.000 2.711 267 V HA 0.704 4.824 4.120 -0.001 0.000 0.304 267 V C -0.158 175.957 176.094 0.035 0.000 1.097 267 V CA -1.067 61.249 62.300 0.027 0.000 0.906 267 V CB 1.422 33.257 31.823 0.019 0.000 1.015 267 V HN 1.928 nan 8.190 nan 0.000 0.427 268 V N 5.937 125.876 119.914 0.042 0.000 2.452 268 V HA 0.359 4.479 4.120 -0.001 0.000 0.286 268 V C 1.534 177.651 176.094 0.039 0.000 0.995 268 V CA 1.018 63.347 62.300 0.048 0.000 1.116 268 V CB 0.173 32.029 31.823 0.055 0.000 0.954 268 V HN 1.293 nan 8.190 nan 0.000 0.473 269 G N 3.710 112.533 108.800 0.038 0.000 2.393 269 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.268 269 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.268 269 G C 0.888 175.806 174.900 0.030 0.000 1.472 269 G CA 0.403 45.522 45.100 0.031 0.000 1.059 269 G HN 0.698 nan 8.290 nan 0.000 0.555 270 E N -0.916 119.300 120.200 0.027 0.000 2.057 270 E HA -0.047 4.302 4.350 -0.001 0.000 0.190 270 E C 2.155 178.771 176.600 0.026 0.000 0.969 270 E CA 0.901 57.316 56.400 0.025 0.000 0.812 270 E CB -0.028 29.684 29.700 0.020 0.000 0.777 270 E HN 0.606 nan 8.360 nan 0.000 0.455 271 E N 0.251 120.466 120.200 0.026 0.000 2.230 271 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 271 E C 1.889 178.505 176.600 0.028 0.000 0.987 271 E CA 0.377 56.792 56.400 0.025 0.000 0.841 271 E CB 0.218 29.931 29.700 0.022 0.000 0.783 271 E HN 0.247 nan 8.360 nan 0.000 0.481 272 E N 0.608 120.828 120.200 0.033 0.000 2.112 272 E HA -0.112 4.238 4.350 -0.001 0.000 0.190 272 E C 1.170 177.795 176.600 0.041 0.000 0.979 272 E CA 0.015 56.438 56.400 0.038 0.000 0.814 272 E CB 0.191 29.920 29.700 0.048 0.000 0.762 272 E HN 0.016 nan 8.360 nan 0.000 0.460 276 L N 1.656 122.902 121.223 0.038 0.000 2.083 276 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 276 L C 2.249 179.159 176.870 0.066 0.000 1.083 276 L CA 1.569 56.438 54.840 0.048 0.000 0.752 276 L CB -0.185 41.908 42.059 0.056 0.000 0.899 276 L HN 0.150 nan 8.230 nan 0.000 0.433 277 E N -0.101 120.137 120.200 0.063 0.000 2.046 277 E HA -0.199 4.150 4.350 -0.001 0.000 0.190 277 E C 2.262 178.906 176.600 0.074 0.000 0.982 277 E CA 1.060 57.502 56.400 0.071 0.000 0.800 277 E CB 0.030 29.764 29.700 0.056 0.000 0.756 277 E HN 0.491 nan 8.360 nan 0.000 0.449 278 R N 0.762 121.299 120.500 0.061 0.000 2.092 278 R HA -0.064 4.275 4.340 -0.001 0.000 0.231 278 R C 2.292 178.643 176.300 0.084 0.000 1.119 278 R CA 1.311 57.449 56.100 0.063 0.000 0.970 278 R CB -0.337 29.991 30.300 0.047 0.000 0.864 278 R HN -0.018 nan 8.270 nan 0.000 0.440 279 R N 0.929 121.477 120.500 0.080 0.000 2.075 279 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 279 R C 1.378 177.771 176.300 0.154 0.000 1.126 279 R CA 1.864 58.020 56.100 0.093 0.000 0.963 279 R CB -0.107 30.219 30.300 0.043 0.000 0.858 279 R HN 0.196 nan 8.270 nan 0.000 0.435 280 D N 0.383 120.875 120.400 0.153 0.000 2.144 280 D HA -0.181 4.458 4.640 -0.001 0.000 0.199 280 D C 1.607 178.078 176.300 0.285 0.000 0.984 280 D CA 1.300 55.442 54.000 0.238 0.000 0.834 280 D CB -0.032 40.889 40.800 0.202 0.000 0.955 280 D HN 0.357 nan 8.370 nan 0.000 0.465 281 K N 0.268 120.780 120.400 0.187 0.000 2.305 281 K HA 0.012 4.332 4.320 -0.001 0.000 0.199 281 K C 1.974 178.648 176.600 0.123 0.000 1.047 281 K CA 0.710 57.082 56.287 0.142 0.000 0.976 281 K CB 0.109 32.661 32.500 0.087 0.000 0.765 281 K HN -0.162 nan 8.250 nan 0.000 0.474 282 S N 0.107 115.901 115.700 0.156 0.000 2.387 282 S HA -0.095 4.375 4.470 -0.001 0.000 0.226 282 S C 1.536 176.275 174.600 0.233 0.000 1.026 282 S CA 0.606 58.896 58.200 0.150 0.000 0.972 282 S CB -0.415 62.888 63.200 0.172 0.000 0.814 282 S HN 0.508 nan 8.310 nan 0.000 0.477 283 F N 2.489 122.564 119.950 0.208 0.000 2.051 283 F HA -0.130 4.397 4.527 -0.001 0.000 0.296 283 F C 2.319 178.256 175.800 0.229 0.000 1.122 283 F CA 1.756 59.937 58.000 0.302 0.000 1.201 283 F CB -0.263 38.860 39.000 0.204 0.000 0.978 283 F HN 0.109 nan 8.300 nan 0.000 0.472 284 R N 0.242 120.700 120.500 -0.070 0.000 2.070 284 R HA -0.175 4.164 4.340 -0.001 0.000 0.233 284 R C 2.596 178.741 176.300 -0.258 0.000 1.137 284 R CA 1.937 57.939 56.100 -0.163 0.000 0.945 284 R CB -1.198 29.243 30.300 0.235 0.000 0.845 284 R HN 0.333 nan 8.270 nan 0.000 0.430 285 R N 2.007 122.416 120.500 -0.151 0.000 2.113 285 R HA -0.182 4.157 4.340 -0.001 0.000 0.244 285 R C 2.144 178.286 176.300 -0.264 0.000 1.142 285 R CA 2.013 58.003 56.100 -0.183 0.000 0.953 285 R CB -1.059 29.174 30.300 -0.113 0.000 0.860 285 R HN 0.085 nan 8.270 nan 0.000 0.438 286 K N 0.043 120.247 120.400 -0.327 0.000 2.186 286 K HA 0.009 4.328 4.320 -0.001 0.000 0.202 286 K C 2.440 178.747 176.600 -0.490 0.000 1.052 286 K CA 1.433 57.428 56.287 -0.487 0.000 0.965 286 K CB -0.254 31.742 32.500 -0.841 0.000 0.746 286 K HN 0.491 nan 8.250 nan 0.000 0.457 287 S N 0.807 116.231 115.700 -0.461 0.000 2.368 287 S HA -0.081 4.388 4.470 -0.001 0.000 0.224 287 S C 1.976 176.377 174.600 -0.332 0.000 1.029 287 S CA 0.691 58.664 58.200 -0.378 0.000 0.988 287 S CB -0.053 62.769 63.200 -0.631 0.000 0.838 287 S HN 0.127 nan 8.310 nan 0.000 0.462 288 I N 2.089 122.418 120.570 -0.401 0.000 2.113 288 I HA -0.082 4.088 4.170 -0.001 0.000 0.238 288 I C 2.553 178.490 176.117 -0.299 0.000 1.070 288 I CA 1.484 62.542 61.300 -0.402 0.000 1.332 288 I CB -1.743 35.964 38.000 -0.489 0.000 1.044 288 I HN 0.446 nan 8.210 nan 0.000 0.402 289 E N 0.477 120.516 120.200 -0.268 0.000 2.130 289 E HA -0.258 4.092 4.350 -0.001 0.000 0.196 289 E C 1.489 177.987 176.600 -0.171 0.000 0.998 289 E CA 1.653 57.929 56.400 -0.208 0.000 0.806 289 E CB -0.043 29.537 29.700 -0.199 0.000 0.738 289 E HN 0.484 nan 8.360 nan 0.000 0.459 290 D N -0.749 119.543 120.400 -0.180 0.000 2.305 290 D HA -0.050 4.590 4.640 -0.001 0.000 0.206 290 D C 1.208 177.462 176.300 -0.076 0.000 0.974 290 D CA 0.826 54.753 54.000 -0.121 0.000 0.871 290 D CB 0.130 40.855 40.800 -0.124 0.000 0.947 290 D HN 0.137 nan 8.370 nan 0.000 0.516 291 D N -0.974 119.366 120.400 -0.100 0.000 2.525 291 D HA 0.123 4.763 4.640 -0.001 0.000 0.248 291 D C 1.950 178.201 176.300 -0.082 0.000 1.000 291 D CA 0.062 54.030 54.000 -0.053 0.000 0.923 291 D CB 0.383 41.166 40.800 -0.028 0.000 1.101 291 D HN -0.071 nan 8.370 nan 0.000 0.493 292 L N 0.613 121.712 121.223 -0.207 0.000 1.993 292 L HA -0.059 4.280 4.340 -0.001 0.000 0.206 292 L C 1.577 178.364 176.870 -0.139 0.000 1.074 292 L CA 1.216 55.858 54.840 -0.330 0.000 0.746 292 L CB -0.396 41.359 42.059 -0.508 0.000 0.896 292 L HN 0.066 nan 8.230 nan 0.000 0.435 293 D N -0.170 120.152 120.400 -0.129 0.000 2.315 293 D HA -0.197 4.442 4.640 -0.001 0.000 0.211 293 D C 1.833 178.131 176.300 -0.003 0.000 0.977 293 D CA 1.240 55.200 54.000 -0.066 0.000 0.894 293 D CB 0.125 40.872 40.800 -0.089 0.000 0.910 293 D HN 0.186 nan 8.370 nan 0.000 0.490 294 L N -0.725 120.506 121.223 0.013 0.000 2.577 294 L HA 0.110 4.450 4.340 -0.001 0.000 0.225 294 L C 1.833 178.751 176.870 0.080 0.000 1.053 294 L CA 0.439 55.300 54.840 0.035 0.000 0.866 294 L CB 0.258 42.325 42.059 0.013 0.000 1.132 294 L HN -0.288 nan 8.230 nan 0.000 0.486 295 Q N -0.841 119.034 119.800 0.126 0.000 2.062 295 Q HA -0.017 4.323 4.340 -0.001 0.000 0.196 295 Q C 2.016 178.197 176.000 0.301 0.000 0.967 295 Q CA 1.967 57.885 55.803 0.191 0.000 0.832 295 Q CB -0.326 28.550 28.738 0.230 0.000 0.899 295 Q HN 0.481 nan 8.270 nan 0.000 0.442 296 F N 0.248 120.266 119.950 0.113 0.000 2.051 296 F HA -0.144 4.383 4.527 -0.001 0.000 0.296 296 F C -0.590 175.321 175.800 0.186 0.000 1.122 296 F CA 0.833 58.989 58.000 0.260 0.000 1.201 296 F CB -1.146 37.993 39.000 0.232 0.000 0.978 296 F HN 0.167 nan 8.300 nan 0.000 0.472 297 P HA -0.243 nan 4.420 nan 0.000 0.220 297 P C 0.644 177.996 177.300 0.088 0.000 1.155 297 P CA 1.422 64.609 63.100 0.145 0.000 0.880 297 P CB -0.197 31.557 31.700 0.091 0.000 0.790 301 G N 1.732 110.604 108.800 0.119 0.000 2.746 301 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.685 301 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.685 301 G C 0.352 175.303 174.900 0.086 0.000 1.350 301 G CA -0.109 45.038 45.100 0.079 0.000 0.837 301 G HN 0.087 nan 8.290 nan 0.000 0.564 302 E N 0.469 120.700 120.200 0.051 0.000 2.046 302 E HA -0.076 4.273 4.350 -0.001 0.000 0.190 302 E C 2.020 178.632 176.600 0.019 0.000 0.982 302 E CA 1.707 58.129 56.400 0.037 0.000 0.800 302 E CB -0.131 29.581 29.700 0.020 0.000 0.756 302 E HN 0.594 nan 8.360 nan 0.000 0.449 303 E N 0.935 121.140 120.200 0.009 0.000 2.150 303 E HA -0.093 4.257 4.350 -0.001 0.000 0.193 303 E C 2.061 178.635 176.600 -0.042 0.000 0.985 303 E CA 0.738 57.129 56.400 -0.015 0.000 0.814 303 E CB -0.127 29.566 29.700 -0.012 0.000 0.752 303 E HN 0.181 nan 8.360 nan 0.000 0.466 304 V N -0.603 119.287 119.914 -0.039 0.000 2.535 304 V HA -0.146 3.973 4.120 -0.001 0.000 0.246 304 V C 2.104 178.076 176.094 -0.204 0.000 1.045 304 V CA 2.052 64.279 62.300 -0.121 0.000 1.058 304 V CB -0.095 31.691 31.823 -0.062 0.000 0.689 304 V HN 0.304 nan 8.190 nan 0.000 0.461 305 S N 0.423 116.087 115.700 -0.061 0.000 2.359 305 S HA -0.213 4.257 4.470 -0.001 0.000 0.224 305 S C 2.187 176.767 174.600 -0.033 0.000 1.035 305 S CA 2.342 60.553 58.200 0.018 0.000 1.018 305 S CB -0.628 62.663 63.200 0.152 0.000 0.876 305 S HN 0.839 nan 8.310 nan 0.000 0.448 306 S N 1.613 117.293 115.700 -0.033 0.000 2.368 306 S HA -0.239 4.230 4.470 -0.001 0.000 0.226 306 S C 1.931 176.494 174.600 -0.063 0.000 1.044 306 S CA 1.743 59.920 58.200 -0.038 0.000 1.062 306 S CB -0.690 62.488 63.200 -0.037 0.000 0.931 306 S HN 0.638 nan 8.310 nan 0.000 0.440 307 R N 0.970 121.400 120.500 -0.115 0.000 2.080 307 R HA -0.135 4.205 4.340 -0.001 0.000 0.236 307 R C 2.455 178.667 176.300 -0.146 0.000 1.137 307 R CA 1.982 57.997 56.100 -0.142 0.000 0.943 307 R CB -0.545 29.653 30.300 -0.170 0.000 0.846 307 R HN 0.479 nan 8.270 nan 0.000 0.431 308 V N -2.032 117.729 119.914 -0.255 0.000 2.379 308 V HA -0.074 4.046 4.120 -0.001 0.000 0.245 308 V C 2.126 178.132 176.094 -0.146 0.000 1.044 308 V CA 1.459 63.587 62.300 -0.288 0.000 1.036 308 V CB -0.508 30.916 31.823 -0.665 0.000 0.664 308 V HN 0.135 nan 8.190 nan 0.000 0.453 309 V N 1.063 120.901 119.914 -0.127 0.000 2.343 309 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 309 V C 2.635 178.654 176.094 -0.125 0.000 1.051 309 V CA 2.709 64.909 62.300 -0.167 0.000 1.036 309 V CB -1.263 30.467 31.823 -0.155 0.000 0.654 309 V HN 0.811 nan 8.190 nan 0.000 0.451 310 H N 0.504 119.485 119.070 -0.149 0.000 2.321 310 H HA -0.140 4.415 4.556 -0.001 0.000 0.300 310 H C 2.208 177.461 175.328 -0.125 0.000 1.087 310 H CA 1.907 57.878 56.048 -0.128 0.000 1.319 310 H CB -0.107 29.591 29.762 -0.106 0.000 1.379 310 H HN 0.374 nan 8.280 nan 0.000 0.501 311 A N 0.571 123.440 122.820 0.082 0.000 1.902 311 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 311 A C 2.473 180.016 177.584 -0.068 0.000 1.181 311 A CA 1.671 53.716 52.037 0.013 0.000 0.623 311 A CB -0.726 18.267 19.000 -0.012 0.000 0.818 311 A HN 0.538 nan 8.150 nan 0.000 0.443 312 I N -0.703 119.809 120.570 -0.096 0.000 2.252 312 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 312 I C 2.483 178.507 176.117 -0.154 0.000 1.102 312 I CA 1.381 62.619 61.300 -0.104 0.000 1.385 312 I CB -0.289 37.595 38.000 -0.193 0.000 1.064 312 I HN 0.269 nan 8.210 nan 0.000 0.414 313 K N 0.551 120.804 120.400 -0.245 0.000 2.063 313 K HA -0.280 4.039 4.320 -0.001 0.000 0.208 313 K C 2.072 178.548 176.600 -0.207 0.000 1.048 313 K CA 1.983 58.112 56.287 -0.264 0.000 0.928 313 K CB -0.193 32.118 32.500 -0.315 0.000 0.713 313 K HN 0.300 nan 8.250 nan 0.000 0.442 314 E N 0.599 120.663 120.200 -0.228 0.000 2.072 314 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 314 E C 1.841 178.325 176.600 -0.194 0.000 0.985 314 E CA 1.135 57.421 56.400 -0.191 0.000 0.801 314 E CB -0.046 29.576 29.700 -0.130 0.000 0.750 314 E HN 0.299 nan 8.360 nan 0.000 0.452 315 A N 0.133 122.816 122.820 -0.228 0.000 1.908 315 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 315 A C 1.887 179.041 177.584 -0.718 0.000 1.181 315 A CA 1.328 53.088 52.037 -0.463 0.000 0.627 315 A CB -0.902 17.803 19.000 -0.491 0.000 0.818 315 A HN 0.408 nan 8.150 nan 0.000 0.445 316 F N -0.426 119.125 119.950 -0.664 0.000 2.604 316 F HA 0.221 4.748 4.527 -0.000 0.000 0.298 316 F C 1.988 177.638 175.800 -0.251 0.000 1.131 316 F CA 0.856 58.554 58.000 -0.504 0.000 1.457 316 F CB -0.258 38.558 39.000 -0.307 0.000 1.095 316 F HN 0.416 nan 8.300 nan 0.000 0.574 317 G N 0.430 109.180 108.800 -0.083 0.000 2.136 317 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.242 317 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.242 317 G C -0.008 174.872 174.900 -0.033 0.000 0.989 317 G CA 0.234 45.305 45.100 -0.048 0.000 0.682 317 G HN 0.396 nan 8.290 nan 0.000 0.522 318 V N 1.685 121.567 119.914 -0.054 0.000 2.394 318 V HA 0.716 4.835 4.120 -0.001 0.000 0.282 318 V C 0.882 176.904 176.094 -0.119 0.000 1.031 318 V CA -1.222 61.031 62.300 -0.078 0.000 0.881 318 V CB 1.151 32.912 31.823 -0.104 0.000 0.982 318 V HN 0.248 nan 8.190 nan 0.000 0.451 319 L N 0.000 121.164 121.223 -0.098 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 319 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 319 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502