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 2nuy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIISPIITP FDKQGKVNVD ALKTHAKNLL EKGIDAIFVN GTTGLGPALS DATA SEQUENCE KDEKRQNLNA LYDVTHKLIF QVGSLNLNDV MELVKFSNEM DILGVSSHSP DATA SEQUENCE YYFPRLPEKF LAKYYEEIAR ISSHSLYIYN YPAATGYDIP PSILKSLPVK DATA SEQUENCE GIKDTNQDLA HSLEYKLNLP GVKVYNGSNT LIYYSLLSLD GVVASFTNFI DATA SEQUENCE PEVIVKQRDL IKQGKLDDAL RLQELINRLA DILRKYGSIS AIYVLVNEFQ DATA SEQUENCE GYDVGYPRPP IFPLTDEEAL SLKREIEPLK RKIQELVH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 E N 3.738 124.007 120.200 0.115 0.000 2.197 2 E HA 0.676 5.026 4.350 0.000 0.000 0.281 2 E C -1.255 175.361 176.600 0.026 0.000 0.995 2 E CA -0.110 56.338 56.400 0.080 0.000 0.808 2 E CB 0.996 30.781 29.700 0.142 0.000 1.093 2 E HN 0.679 nan 8.360 nan 0.000 0.394 3 I N 6.299 126.857 120.570 -0.020 0.000 2.337 3 I HA 0.304 4.474 4.170 0.000 0.000 0.285 3 I C -0.410 175.655 176.117 -0.087 0.000 1.041 3 I CA -0.393 60.879 61.300 -0.046 0.000 1.199 3 I CB 0.524 38.504 38.000 -0.034 0.000 1.370 3 I HN 0.400 nan 8.210 nan 0.000 0.470 4 I N 4.533 125.020 120.570 -0.139 0.000 2.392 4 I HA 0.281 4.451 4.170 0.000 0.000 0.295 4 I C 0.328 176.374 176.117 -0.119 0.000 0.985 4 I CA -0.380 60.820 61.300 -0.167 0.000 1.221 4 I CB 1.906 39.724 38.000 -0.305 0.000 1.366 4 I HN 0.427 nan 8.210 nan 0.000 0.467 5 S N 7.161 122.816 115.700 -0.075 0.000 2.433 5 S HA 0.476 4.946 4.470 0.000 0.000 0.310 5 S C -2.465 172.149 174.600 0.025 0.000 1.097 5 S CA -1.625 56.555 58.200 -0.034 0.000 1.103 5 S CB 1.124 64.299 63.200 -0.041 0.000 0.992 5 S HN 0.337 nan 8.310 nan 0.000 0.469 6 P HA 0.234 nan 4.420 nan 0.000 0.256 6 P C -0.076 177.302 177.300 0.129 0.000 1.689 6 P CA -0.263 62.931 63.100 0.156 0.000 1.124 6 P CB -0.177 31.606 31.700 0.139 0.000 1.766 7 I N 4.676 125.308 120.570 0.102 0.000 2.710 7 I HA 0.004 4.175 4.170 0.000 0.000 0.286 7 I C 1.213 177.395 176.117 0.109 0.000 1.181 7 I CA -0.571 60.794 61.300 0.108 0.000 1.430 7 I CB 0.560 38.603 38.000 0.073 0.000 1.367 7 I HN 0.248 nan 8.210 nan 0.000 0.577 8 I N 3.783 124.407 120.570 0.089 0.000 2.882 8 I HA 0.185 4.355 4.170 0.000 0.000 0.286 8 I C -0.131 175.977 176.117 -0.014 0.000 1.139 8 I CA -0.303 60.983 61.300 -0.023 0.000 1.379 8 I CB 0.596 38.369 38.000 -0.378 0.000 1.410 8 I HN 0.405 nan 8.210 nan 0.000 0.594 9 T N 5.743 120.312 114.554 0.025 0.000 2.753 9 T HA 0.379 4.729 4.350 0.000 0.000 0.297 9 T C -2.424 172.167 174.700 -0.183 0.000 0.981 9 T CA -1.033 60.994 62.100 -0.122 0.000 0.956 9 T CB 0.867 69.606 68.868 -0.214 0.000 0.936 9 T HN 0.501 nan 8.240 nan 0.000 0.463 10 P HA 0.339 nan 4.420 nan 0.000 0.271 10 P C -0.890 176.309 177.300 -0.169 0.000 1.226 10 P CA -0.204 62.894 63.100 -0.003 0.000 0.765 10 P CB 0.229 31.915 31.700 -0.024 0.000 0.835 11 F N 1.389 121.464 119.950 0.207 0.000 2.538 11 F HA 0.358 4.885 4.527 0.000 0.000 0.325 11 F C 0.989 176.890 175.800 0.168 0.000 1.066 11 F CA -0.553 57.532 58.000 0.143 0.000 0.946 11 F CB 1.145 40.209 39.000 0.107 0.000 1.199 11 F HN 0.259 nan 8.300 nan 0.000 0.473 12 D N 0.195 120.804 120.400 0.349 0.000 2.478 12 D HA 0.202 4.842 4.640 0.000 0.000 0.269 12 D C 0.913 177.400 176.300 0.311 0.000 1.232 12 D CA -0.548 53.637 54.000 0.309 0.000 1.059 12 D CB 0.625 41.541 40.800 0.192 0.000 1.104 12 D HN 0.312 nan 8.370 nan 0.000 0.566 13 K N -1.201 119.332 120.400 0.222 0.000 2.152 13 K HA -0.163 4.158 4.320 0.000 0.000 0.206 13 K C 1.777 178.363 176.600 -0.024 0.000 1.048 13 K CA 1.541 57.819 56.287 -0.016 0.000 0.933 13 K CB -0.150 32.316 32.500 -0.057 0.000 0.721 13 K HN 0.315 nan 8.250 nan 0.000 0.447 14 Q N -1.308 118.512 119.800 0.034 0.000 2.451 14 Q HA 0.229 4.569 4.340 0.000 0.000 0.206 14 Q C 0.679 176.689 176.000 0.018 0.000 0.947 14 Q CA 0.837 56.650 55.803 0.015 0.000 0.937 14 Q CB 0.737 29.493 28.738 0.030 0.000 1.025 14 Q HN 0.446 nan 8.270 nan 0.000 0.511 15 G N 0.702 109.536 108.800 0.056 0.000 2.130 15 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 15 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 15 G C -0.105 174.933 174.900 0.230 0.000 0.999 15 G CA 0.182 45.308 45.100 0.044 0.000 0.686 15 G HN 0.265 nan 8.290 nan 0.000 0.515 16 K N 0.826 121.376 120.400 0.250 0.000 2.185 16 K HA 0.620 4.940 4.320 0.000 0.000 0.269 16 K C 0.709 177.449 176.600 0.233 0.000 0.987 16 K CA -0.776 55.646 56.287 0.225 0.000 0.865 16 K CB 1.342 33.916 32.500 0.123 0.000 1.090 16 K HN 0.025 nan 8.250 nan 0.000 0.450 17 V N 3.952 123.946 119.914 0.134 0.000 2.694 17 V HA -0.073 4.047 4.120 0.000 0.000 0.306 17 V C 0.427 176.495 176.094 -0.044 0.000 1.054 17 V CA -0.041 62.190 62.300 -0.115 0.000 1.161 17 V CB 0.490 32.205 31.823 -0.179 0.000 0.916 17 V HN 0.776 nan 8.190 nan 0.000 0.490 18 N N 4.114 122.774 118.700 -0.067 0.000 2.609 18 N HA 0.166 4.906 4.740 0.000 0.000 0.234 18 N C 0.534 176.021 175.510 -0.038 0.000 1.001 18 N CA -0.292 52.748 53.050 -0.018 0.000 0.926 18 N CB 1.596 40.092 38.487 0.016 0.000 1.130 18 N HN 0.488 nan 8.380 nan 0.000 0.510 19 V N 0.235 120.131 119.914 -0.030 0.000 2.809 19 V HA -0.012 4.108 4.120 0.000 0.000 0.256 19 V C 1.236 177.318 176.094 -0.020 0.000 1.080 19 V CA 1.195 63.478 62.300 -0.028 0.000 1.102 19 V CB -0.178 31.634 31.823 -0.019 0.000 0.705 19 V HN 0.303 nan 8.190 nan 0.000 0.475 20 D N 1.808 122.199 120.400 -0.015 0.000 2.097 20 D HA -0.040 4.600 4.640 0.000 0.000 0.197 20 D C 2.339 178.621 176.300 -0.029 0.000 0.984 20 D CA 1.980 55.969 54.000 -0.019 0.000 0.826 20 D CB -0.307 40.486 40.800 -0.011 0.000 0.973 20 D HN 0.580 nan 8.370 nan 0.000 0.460 21 A N 0.881 123.689 122.820 -0.019 0.000 1.972 21 A HA -0.135 4.185 4.320 0.000 0.000 0.219 21 A C 2.144 179.723 177.584 -0.008 0.000 1.169 21 A CA 0.859 52.885 52.037 -0.018 0.000 0.635 21 A CB -0.615 18.388 19.000 0.006 0.000 0.810 21 A HN 0.224 nan 8.150 nan 0.000 0.446 22 L N -0.123 121.096 121.223 -0.008 0.000 2.046 22 L HA -0.148 4.192 4.340 0.000 0.000 0.208 22 L C 2.179 179.057 176.870 0.014 0.000 1.077 22 L CA 2.238 57.088 54.840 0.017 0.000 0.747 22 L CB -0.508 41.544 42.059 -0.013 0.000 0.896 22 L HN 0.342 nan 8.230 nan 0.000 0.432 23 K N -1.387 119.001 120.400 -0.021 0.000 2.025 23 K HA -0.103 4.217 4.320 0.000 0.000 0.207 23 K C 1.914 178.465 176.600 -0.081 0.000 1.049 23 K CA 1.774 58.037 56.287 -0.041 0.000 0.933 23 K CB -0.431 32.047 32.500 -0.037 0.000 0.714 23 K HN 0.358 nan 8.250 nan 0.000 0.438 24 T N 0.225 114.707 114.554 -0.120 0.000 2.684 24 T HA -0.210 4.141 4.350 0.000 0.000 0.267 24 T C 1.725 176.223 174.700 -0.337 0.000 1.036 24 T CA 1.822 63.775 62.100 -0.244 0.000 1.148 24 T CB -0.404 68.272 68.868 -0.320 0.000 0.863 24 T HN 0.336 nan 8.240 nan 0.000 0.436 25 H N 1.466 120.331 119.070 -0.343 0.000 2.321 25 H HA 0.133 4.689 4.556 0.000 0.000 0.300 25 H C 2.262 177.549 175.328 -0.067 0.000 1.087 25 H CA 1.637 57.576 56.048 -0.181 0.000 1.319 25 H CB -0.707 29.076 29.762 0.035 0.000 1.379 25 H HN 0.293 nan 8.280 nan 0.000 0.501 26 A N 0.695 123.436 122.820 -0.133 0.000 1.902 26 A HA -0.195 4.125 4.320 0.000 0.000 0.217 26 A C 2.367 179.869 177.584 -0.137 0.000 1.181 26 A CA 1.885 53.824 52.037 -0.162 0.000 0.623 26 A CB -0.625 18.326 19.000 -0.081 0.000 0.818 26 A HN 0.500 nan 8.150 nan 0.000 0.443 27 K N -0.411 119.919 120.400 -0.117 0.000 2.026 27 K HA -0.233 4.087 4.320 0.000 0.000 0.208 27 K C 2.065 178.614 176.600 -0.085 0.000 1.048 27 K CA 1.737 57.967 56.287 -0.095 0.000 0.929 27 K CB -0.244 32.199 32.500 -0.094 0.000 0.713 27 K HN 0.499 nan 8.250 nan 0.000 0.439 28 N N 0.621 119.264 118.700 -0.095 0.000 2.104 28 N HA -0.161 4.580 4.740 0.000 0.000 0.190 28 N C 1.662 177.161 175.510 -0.020 0.000 1.024 28 N CA 1.422 54.462 53.050 -0.016 0.000 0.853 28 N CB -0.150 38.399 38.487 0.104 0.000 1.008 28 N HN 0.175 nan 8.380 nan 0.000 0.424 29 L N -0.056 121.112 121.223 -0.091 0.000 2.046 29 L HA -0.159 4.181 4.340 0.000 0.000 0.208 29 L C 2.295 179.123 176.870 -0.071 0.000 1.077 29 L CA 0.915 55.692 54.840 -0.105 0.000 0.747 29 L CB -0.561 41.375 42.059 -0.204 0.000 0.896 29 L HN 0.254 nan 8.230 nan 0.000 0.432 30 L N -0.444 120.735 121.223 -0.072 0.000 2.046 30 L HA -0.209 4.131 4.340 0.000 0.000 0.208 30 L C 2.508 179.355 176.870 -0.037 0.000 1.077 30 L CA 1.341 56.148 54.840 -0.054 0.000 0.747 30 L CB -0.510 41.516 42.059 -0.055 0.000 0.896 30 L HN 0.296 nan 8.230 nan 0.000 0.432 31 E N -0.080 120.102 120.200 -0.031 0.000 2.204 31 E HA -0.159 4.191 4.350 0.000 0.000 0.194 31 E C 1.679 178.275 176.600 -0.006 0.000 0.989 31 E CA 0.633 57.023 56.400 -0.016 0.000 0.824 31 E CB 0.116 29.811 29.700 -0.009 0.000 0.756 31 E HN 0.315 nan 8.360 nan 0.000 0.477 32 K N -0.483 119.914 120.400 -0.005 0.000 2.487 32 K HA 0.058 4.378 4.320 0.000 0.000 0.192 32 K C 1.000 177.595 176.600 -0.009 0.000 1.027 32 K CA 0.731 57.019 56.287 0.002 0.000 1.054 32 K CB 1.088 33.594 32.500 0.010 0.000 0.824 32 K HN 0.273 nan 8.250 nan 0.000 0.510 33 G N 1.341 110.130 108.800 -0.017 0.000 2.168 33 G HA2 -0.166 3.794 3.960 0.000 0.000 0.197 33 G HA3 -0.166 3.794 3.960 0.000 0.000 0.197 33 G C 0.056 174.939 174.900 -0.028 0.000 0.997 33 G CA -0.581 44.507 45.100 -0.019 0.000 0.658 33 G HN 0.121 nan 8.290 nan 0.000 0.513 34 I N 1.837 122.384 120.570 -0.039 0.000 2.588 34 I HA 0.186 4.356 4.170 0.000 0.000 0.283 34 I C 0.946 177.036 176.117 -0.046 0.000 1.119 34 I CA -0.036 61.234 61.300 -0.049 0.000 1.419 34 I CB 0.869 38.830 38.000 -0.066 0.000 1.394 34 I HN 0.076 nan 8.210 nan 0.000 0.562 35 D N 4.486 124.858 120.400 -0.047 0.000 2.240 35 D HA 0.183 4.823 4.640 0.000 0.000 0.206 35 D C 0.551 176.822 176.300 -0.048 0.000 0.963 35 D CA 0.785 54.761 54.000 -0.039 0.000 0.863 35 D CB 0.900 41.683 40.800 -0.028 0.000 0.973 35 D HN 0.630 nan 8.370 nan 0.000 0.501 36 A N 0.077 122.856 122.820 -0.069 0.000 2.609 36 A HA 0.650 4.970 4.320 0.000 0.000 0.291 36 A C -1.530 176.011 177.584 -0.073 0.000 1.096 36 A CA -0.601 51.392 52.037 -0.073 0.000 0.684 36 A CB 1.328 20.269 19.000 -0.097 0.000 1.282 36 A HN -0.001 nan 8.150 nan 0.000 0.412 37 I N 0.808 121.344 120.570 -0.056 0.000 2.418 37 I HA 0.329 4.499 4.170 0.000 0.000 0.287 37 I C -1.121 174.998 176.117 0.003 0.000 1.008 37 I CA -0.213 61.071 61.300 -0.027 0.000 1.104 37 I CB 1.715 39.697 38.000 -0.031 0.000 1.264 37 I HN 0.660 nan 8.210 nan 0.000 0.438 38 F N 7.778 127.644 119.950 -0.139 0.000 2.375 38 F HA 0.438 4.965 4.527 0.000 0.000 0.362 38 F C -0.215 175.544 175.800 -0.068 0.000 1.129 38 F CA -0.508 57.401 58.000 -0.151 0.000 1.154 38 F CB 0.693 39.566 39.000 -0.212 0.000 1.205 38 F HN 0.077 nan 8.300 nan 0.000 0.513 39 V N 6.490 126.215 119.914 -0.315 0.000 2.509 39 V HA 0.189 4.309 4.120 0.000 0.000 0.284 39 V C -0.014 175.926 176.094 -0.258 0.000 1.047 39 V CA -0.890 61.310 62.300 -0.168 0.000 0.952 39 V CB 1.177 32.995 31.823 -0.008 0.000 0.988 39 V HN 0.913 nan 8.190 nan 0.000 0.469 40 N N 2.064 120.708 118.700 -0.093 0.000 2.780 40 N HA -0.136 4.604 4.740 0.000 0.000 0.248 40 N C 0.377 175.868 175.510 -0.031 0.000 1.102 40 N CA 1.071 54.097 53.050 -0.040 0.000 0.697 40 N CB -1.106 37.347 38.487 -0.057 0.000 1.028 40 N HN 0.980 nan 8.380 nan 0.000 0.554 41 G N -0.611 108.203 108.800 0.023 0.000 2.525 41 G HA2 0.347 4.307 3.960 0.000 0.000 0.287 41 G HA3 0.347 4.307 3.960 0.000 0.000 0.287 41 G C 1.103 176.217 174.900 0.358 0.000 1.350 41 G CA 0.437 45.718 45.100 0.302 0.000 1.039 41 G HN 0.094 nan 8.290 nan 0.000 0.513 42 T N 0.105 114.946 114.554 0.478 0.000 2.684 42 T HA -0.158 4.192 4.350 0.000 0.000 0.267 42 T C 2.616 177.492 174.700 0.294 0.000 1.036 42 T CA 2.122 64.453 62.100 0.385 0.000 1.148 42 T CB -0.495 68.669 68.868 0.494 0.000 0.863 42 T HN 0.447 nan 8.240 nan 0.000 0.436 43 T N 0.956 115.675 114.554 0.274 0.000 2.881 43 T HA 0.002 4.352 4.350 0.000 0.000 0.270 43 T C 1.990 176.827 174.700 0.228 0.000 1.068 43 T CA 1.148 63.390 62.100 0.237 0.000 1.131 43 T CB -0.462 68.526 68.868 0.201 0.000 0.871 43 T HN 0.520 nan 8.240 nan 0.000 0.479 44 G N 0.400 109.330 108.800 0.216 0.000 3.088 44 G HA2 0.288 4.248 3.960 0.000 0.000 0.212 44 G HA3 0.288 4.248 3.960 0.000 0.000 0.212 44 G C 0.479 175.523 174.900 0.240 0.000 1.173 44 G CA -0.332 44.882 45.100 0.190 0.000 0.779 44 G HN 0.379 nan 8.290 nan 0.000 0.540 45 L N -0.708 120.672 121.223 0.261 0.000 4.040 45 L HA -0.204 4.136 4.340 0.000 0.000 0.410 45 L C 2.227 179.223 176.870 0.209 0.000 1.187 45 L CA 0.401 55.392 54.840 0.251 0.000 0.956 45 L CB -1.697 40.565 42.059 0.338 0.000 2.022 45 L HN 0.279 nan 8.230 nan 0.000 0.897 46 G N 0.134 109.050 108.800 0.194 0.000 2.766 46 G HA2 -0.309 3.651 3.960 0.000 0.000 0.222 46 G HA3 -0.309 3.651 3.960 0.000 0.000 0.222 46 G C -0.488 174.509 174.900 0.161 0.000 1.225 46 G CA 1.295 46.496 45.100 0.168 0.000 0.784 46 G HN 0.435 nan 8.290 nan 0.000 0.631 47 P HA 0.019 nan 4.420 nan 0.000 0.221 47 P C 1.727 179.110 177.300 0.139 0.000 1.145 47 P CA 1.807 64.989 63.100 0.136 0.000 0.795 47 P CB -0.130 31.551 31.700 -0.031 0.000 0.775 48 A N -1.487 121.404 122.820 0.118 0.000 2.178 48 A HA 0.085 4.405 4.320 0.000 0.000 0.211 48 A C 0.963 178.614 177.584 0.113 0.000 1.157 48 A CA 0.214 52.306 52.037 0.091 0.000 0.780 48 A CB -0.811 18.220 19.000 0.052 0.000 0.828 48 A HN 0.120 nan 8.150 nan 0.000 0.476 49 L N 1.575 122.887 121.223 0.149 0.000 2.326 49 L HA 0.270 4.610 4.340 0.000 0.000 0.278 49 L C 0.939 177.875 176.870 0.109 0.000 1.092 49 L CA -0.565 54.368 54.840 0.155 0.000 0.810 49 L CB 1.336 43.490 42.059 0.158 0.000 1.153 49 L HN 0.357 nan 8.230 nan 0.000 0.439 50 S N 1.759 117.515 115.700 0.093 0.000 2.589 50 S HA 0.068 4.538 4.470 0.000 0.000 0.265 50 S C 0.998 175.629 174.600 0.050 0.000 1.342 50 S CA -0.488 57.750 58.200 0.064 0.000 1.005 50 S CB 1.140 64.370 63.200 0.050 0.000 0.909 50 S HN 0.753 nan 8.310 nan 0.000 0.555 51 K N 0.692 121.112 120.400 0.033 0.000 2.034 51 K HA -0.238 4.082 4.320 0.000 0.000 0.214 51 K C 1.177 177.772 176.600 -0.008 0.000 1.051 51 K CA 2.292 58.587 56.287 0.014 0.000 0.931 51 K CB -0.517 31.985 32.500 0.004 0.000 0.715 51 K HN 0.694 nan 8.250 nan 0.000 0.446 52 D N 0.523 120.913 120.400 -0.018 0.000 2.117 52 D HA -0.144 4.496 4.640 0.000 0.000 0.197 52 D C 1.795 178.081 176.300 -0.023 0.000 0.987 52 D CA 1.271 55.244 54.000 -0.045 0.000 0.829 52 D CB -0.156 40.624 40.800 -0.034 0.000 0.961 52 D HN 0.410 nan 8.370 nan 0.000 0.460 53 E N 0.524 120.735 120.200 0.019 0.000 2.110 53 E HA -0.150 4.200 4.350 0.000 0.000 0.193 53 E C 2.002 178.632 176.600 0.049 0.000 0.988 53 E CA 0.838 57.261 56.400 0.039 0.000 0.804 53 E CB 0.063 29.813 29.700 0.084 0.000 0.745 53 E HN 0.259 nan 8.360 nan 0.000 0.458 54 K N 0.435 120.876 120.400 0.069 0.000 2.097 54 K HA -0.143 4.177 4.320 0.000 0.000 0.206 54 K C 2.267 179.002 176.600 0.225 0.000 1.049 54 K CA 0.841 57.207 56.287 0.130 0.000 0.933 54 K CB -0.098 32.452 32.500 0.083 0.000 0.717 54 K HN 0.006 nan 8.250 nan 0.000 0.442 55 R N 0.974 121.525 120.500 0.085 0.000 2.066 55 R HA -0.139 4.201 4.340 0.000 0.000 0.232 55 R C 2.072 178.329 176.300 -0.071 0.000 1.131 55 R CA 1.348 57.392 56.100 -0.093 0.000 0.955 55 R CB 0.086 30.119 30.300 -0.446 0.000 0.851 55 R HN 0.121 nan 8.270 nan 0.000 0.432 56 Q N 0.479 120.248 119.800 -0.051 0.000 2.167 56 Q HA -0.095 4.246 4.340 0.000 0.000 0.202 56 Q C 1.676 177.676 176.000 -0.001 0.000 0.970 56 Q CA 1.074 56.860 55.803 -0.028 0.000 0.855 56 Q CB -0.450 28.273 28.738 -0.026 0.000 0.911 56 Q HN 0.368 nan 8.270 nan 0.000 0.438 57 N N 0.671 119.383 118.700 0.020 0.000 2.120 57 N HA -0.121 4.619 4.740 0.000 0.000 0.188 57 N C 1.755 177.279 175.510 0.023 0.000 1.024 57 N CA 0.618 53.681 53.050 0.022 0.000 0.852 57 N CB -0.332 38.180 38.487 0.041 0.000 1.003 57 N HN 0.147 nan 8.380 nan 0.000 0.424 58 L N 1.607 122.844 121.223 0.024 0.000 2.017 58 L HA -0.064 4.276 4.340 0.000 0.000 0.208 58 L C 1.649 178.487 176.870 -0.053 0.000 1.073 58 L CA 1.553 56.344 54.840 -0.083 0.000 0.745 58 L CB -0.736 41.096 42.059 -0.379 0.000 0.894 58 L HN 0.099 nan 8.230 nan 0.000 0.432 59 N N 0.075 118.773 118.700 -0.003 0.000 2.104 59 N HA -0.189 4.551 4.740 0.000 0.000 0.190 59 N C 1.814 177.361 175.510 0.061 0.000 1.024 59 N CA 1.653 54.722 53.050 0.032 0.000 0.853 59 N CB -0.553 37.964 38.487 0.049 0.000 1.008 59 N HN 0.522 nan 8.380 nan 0.000 0.424 60 A N 1.362 124.202 122.820 0.034 0.000 1.858 60 A HA -0.075 4.245 4.320 0.000 0.000 0.216 60 A C 2.433 180.038 177.584 0.035 0.000 1.190 60 A CA 1.088 53.141 52.037 0.028 0.000 0.617 60 A CB -0.896 18.108 19.000 0.006 0.000 0.827 60 A HN 0.231 nan 8.150 nan 0.000 0.443 61 L N -2.264 118.977 121.223 0.031 0.000 2.131 61 L HA -0.192 4.148 4.340 0.000 0.000 0.210 61 L C 2.526 179.431 176.870 0.058 0.000 1.092 61 L CA 1.565 56.421 54.840 0.026 0.000 0.759 61 L CB -0.599 41.467 42.059 0.012 0.000 0.903 61 L HN 0.606 nan 8.230 nan 0.000 0.435 62 Y N 1.066 121.315 120.300 -0.085 0.000 2.241 62 Y HA -0.344 4.207 4.550 0.000 0.000 0.286 62 Y C 2.243 178.132 175.900 -0.019 0.000 1.166 62 Y CA 1.531 59.560 58.100 -0.119 0.000 1.203 62 Y CB 0.031 38.371 38.460 -0.200 0.000 0.977 62 Y HN 0.275 nan 8.280 nan 0.000 0.529 63 D N -0.852 119.562 120.400 0.023 0.000 2.219 63 D HA -0.151 4.490 4.640 0.000 0.000 0.205 63 D C 2.147 178.418 176.300 -0.047 0.000 0.970 63 D CA 1.318 55.300 54.000 -0.029 0.000 0.851 63 D CB -0.052 40.751 40.800 0.005 0.000 0.943 63 D HN 0.305 nan 8.370 nan 0.000 0.488 64 V N -0.869 119.027 119.914 -0.031 0.000 2.500 64 V HA 0.046 4.166 4.120 0.000 0.000 0.243 64 V C 1.198 177.268 176.094 -0.039 0.000 1.039 64 V CA 0.904 63.181 62.300 -0.039 0.000 1.053 64 V CB 0.425 32.226 31.823 -0.037 0.000 0.695 64 V HN 0.125 nan 8.190 nan 0.000 0.463 65 T N -2.695 111.854 114.554 -0.008 0.000 2.840 65 T HA 0.371 4.722 4.350 0.000 0.000 0.317 65 T C -0.207 174.572 174.700 0.131 0.000 1.401 65 T CA -0.489 61.623 62.100 0.020 0.000 1.028 65 T CB 1.511 70.374 68.868 -0.009 0.000 1.317 65 T HN 0.347 nan 8.240 nan 0.000 0.495 66 H N 0.881 119.883 119.070 -0.113 0.000 2.586 66 H HA 0.245 4.801 4.556 0.000 0.000 0.273 66 H C 0.393 175.709 175.328 -0.020 0.000 0.997 66 H CA -0.282 55.737 56.048 -0.048 0.000 1.177 66 H CB 0.595 30.320 29.762 -0.062 0.000 1.471 66 H HN 0.062 nan 8.280 nan 0.000 0.538 67 K N 2.114 122.558 120.400 0.074 0.000 2.480 67 K HA 0.202 4.522 4.320 0.000 0.000 0.241 67 K C -0.635 175.952 176.600 -0.022 0.000 1.261 67 K CA 0.152 56.449 56.287 0.016 0.000 1.193 67 K CB -0.017 32.481 32.500 -0.004 0.000 1.598 67 K HN 0.259 nan 8.250 nan 0.000 0.278 68 L N 2.462 123.665 121.223 -0.034 0.000 2.362 68 L HA 0.539 4.879 4.340 0.000 0.000 0.275 68 L C -0.050 176.745 176.870 -0.124 0.000 0.998 68 L CA -0.840 53.959 54.840 -0.068 0.000 0.820 68 L CB 1.748 43.774 42.059 -0.054 0.000 1.270 68 L HN 0.157 nan 8.230 nan 0.000 0.415 69 I N 3.155 123.635 120.570 -0.151 0.000 2.330 69 I HA 0.250 4.420 4.170 0.000 0.000 0.289 69 I C -0.651 175.365 176.117 -0.169 0.000 1.001 69 I CA -0.239 60.930 61.300 -0.219 0.000 1.193 69 I CB 1.469 39.299 38.000 -0.283 0.000 1.345 69 I HN 0.474 nan 8.210 nan 0.000 0.461 70 F N 6.638 126.430 119.950 -0.264 0.000 2.368 70 F HA 0.232 4.759 4.527 0.000 0.000 0.362 70 F C 0.588 176.259 175.800 -0.214 0.000 1.137 70 F CA -0.564 57.301 58.000 -0.224 0.000 1.161 70 F CB 0.474 39.388 39.000 -0.144 0.000 1.265 70 F HN 0.476 nan 8.300 nan 0.000 0.530 71 Q N 5.551 125.050 119.800 -0.502 0.000 2.295 71 Q HA 0.172 4.512 4.340 0.000 0.000 0.259 71 Q C 0.243 175.913 176.000 -0.550 0.000 0.976 71 Q CA -0.004 55.516 55.803 -0.473 0.000 0.923 71 Q CB 1.691 30.118 28.738 -0.519 0.000 1.185 71 Q HN 0.782 nan 8.270 nan 0.000 0.410 72 V N 1.500 121.147 119.914 -0.444 0.000 3.432 72 V HA 0.453 4.573 4.120 0.000 0.000 0.298 72 V C 0.795 176.780 176.094 -0.182 0.000 1.464 72 V CA 0.121 62.160 62.300 -0.435 0.000 1.046 72 V CB 0.232 31.779 31.823 -0.461 0.000 0.887 72 V HN 0.597 nan 8.190 nan 0.000 0.441 73 G N 1.554 110.257 108.800 -0.161 0.000 2.414 73 G HA2 0.438 4.398 3.960 0.000 0.000 0.236 73 G HA3 0.438 4.398 3.960 0.000 0.000 0.236 73 G C 0.019 174.967 174.900 0.081 0.000 1.293 73 G CA 0.971 46.002 45.100 -0.114 0.000 0.869 73 G HN 1.325 nan 8.290 nan 0.000 0.556 74 S N 0.626 116.464 115.700 0.229 0.000 2.636 74 S HA 0.345 4.815 4.470 0.000 0.000 0.268 74 S C 0.075 174.831 174.600 0.260 0.000 1.159 74 S CA -0.922 57.461 58.200 0.305 0.000 0.815 74 S CB 0.911 64.216 63.200 0.174 0.000 1.130 74 S HN 0.453 nan 8.310 nan 0.000 0.471 75 L N 1.315 122.624 121.223 0.142 0.000 2.672 75 L HA 0.388 4.728 4.340 0.000 0.000 0.236 75 L C 0.333 177.225 176.870 0.037 0.000 1.186 75 L CA 0.098 54.945 54.840 0.011 0.000 0.977 75 L CB -0.657 41.351 42.059 -0.085 0.000 1.203 75 L HN 0.628 nan 8.230 nan 0.000 0.448 76 N N 0.231 118.975 118.700 0.072 0.000 2.577 76 N HA 0.080 4.820 4.740 0.000 0.000 0.275 76 N C 0.344 175.891 175.510 0.063 0.000 1.091 76 N CA -0.421 52.657 53.050 0.046 0.000 0.843 76 N CB 1.321 39.826 38.487 0.029 0.000 1.295 76 N HN -0.088 nan 8.380 nan 0.000 0.530 77 L N 3.517 124.779 121.223 0.065 0.000 2.129 77 L HA -0.058 4.282 4.340 0.000 0.000 0.212 77 L C 1.359 178.225 176.870 -0.007 0.000 1.087 77 L CA 1.685 56.550 54.840 0.040 0.000 0.757 77 L CB -0.497 41.572 42.059 0.016 0.000 0.896 77 L HN 0.529 nan 8.230 nan 0.000 0.434 78 N N -0.112 118.587 118.700 -0.003 0.000 2.120 78 N HA -0.174 4.566 4.740 0.000 0.000 0.188 78 N C 1.475 176.987 175.510 0.003 0.000 1.024 78 N CA 1.605 54.651 53.050 -0.006 0.000 0.852 78 N CB -0.384 38.100 38.487 -0.006 0.000 1.003 78 N HN 0.421 nan 8.380 nan 0.000 0.424 79 D N 0.273 120.681 120.400 0.013 0.000 2.144 79 D HA -0.048 4.592 4.640 0.000 0.000 0.200 79 D C 2.094 178.404 176.300 0.015 0.000 0.978 79 D CA 0.404 54.414 54.000 0.018 0.000 0.833 79 D CB -0.225 40.591 40.800 0.027 0.000 0.961 79 D HN 0.008 nan 8.370 nan 0.000 0.470 80 V N 1.345 121.265 119.914 0.008 0.000 2.295 80 V HA -0.256 3.864 4.120 0.000 0.000 0.246 80 V C 2.502 178.582 176.094 -0.025 0.000 1.049 80 V CA 1.256 63.542 62.300 -0.024 0.000 1.024 80 V CB -0.362 31.423 31.823 -0.062 0.000 0.648 80 V HN 0.202 nan 8.190 nan 0.000 0.447 81 M N -0.413 119.170 119.600 -0.028 0.000 2.149 81 M HA -0.192 4.288 4.480 0.000 0.000 0.261 81 M C 2.178 178.500 176.300 0.037 0.000 1.064 81 M CA 1.692 56.986 55.300 -0.010 0.000 1.102 81 M CB -1.245 31.343 32.600 -0.021 0.000 1.369 81 M HN 0.539 nan 8.290 nan 0.000 0.408 82 E N 0.590 120.815 120.200 0.041 0.000 2.077 82 E HA -0.159 4.191 4.350 0.000 0.000 0.193 82 E C 2.106 178.788 176.600 0.137 0.000 0.989 82 E CA 0.907 57.348 56.400 0.067 0.000 0.800 82 E CB 0.045 29.768 29.700 0.037 0.000 0.746 82 E HN 0.474 nan 8.360 nan 0.000 0.452 83 L N 0.167 121.476 121.223 0.144 0.000 2.109 83 L HA -0.133 4.207 4.340 0.000 0.000 0.207 83 L C 2.476 179.591 176.870 0.410 0.000 1.086 83 L CA 0.469 55.490 54.840 0.302 0.000 0.760 83 L CB -0.208 41.954 42.059 0.172 0.000 0.910 83 L HN 0.094 nan 8.230 nan 0.000 0.437 84 V N 0.012 120.055 119.914 0.215 0.000 2.343 84 V HA -0.281 3.840 4.120 0.000 0.000 0.247 84 V C 2.437 178.631 176.094 0.166 0.000 1.051 84 V CA 1.747 64.160 62.300 0.189 0.000 1.036 84 V CB -0.538 31.338 31.823 0.088 0.000 0.654 84 V HN 0.407 nan 8.190 nan 0.000 0.451 85 K N -0.377 120.105 120.400 0.137 0.000 2.097 85 K HA -0.183 4.137 4.320 0.000 0.000 0.206 85 K C 2.072 178.742 176.600 0.117 0.000 1.049 85 K CA 1.924 58.270 56.287 0.099 0.000 0.933 85 K CB -0.392 32.156 32.500 0.080 0.000 0.717 85 K HN 0.527 nan 8.250 nan 0.000 0.442 86 F N 1.848 121.822 119.950 0.039 0.000 2.102 86 F HA -0.250 4.277 4.527 0.000 0.000 0.298 86 F C 2.269 178.045 175.800 -0.040 0.000 1.105 86 F CA 1.805 59.805 58.000 0.000 0.000 1.239 86 F CB -0.340 38.667 39.000 0.013 0.000 0.991 86 F HN -0.001 nan 8.300 nan 0.000 0.474 87 S N 0.022 115.540 115.700 -0.303 0.000 2.481 87 S HA -0.135 4.335 4.470 0.000 0.000 0.231 87 S C 1.601 176.121 174.600 -0.132 0.000 0.996 87 S CA 0.887 58.811 58.200 -0.461 0.000 0.942 87 S CB -0.790 62.364 63.200 -0.077 0.000 0.768 87 S HN 0.454 nan 8.310 nan 0.000 0.520 88 N N 2.101 120.782 118.700 -0.030 0.000 2.289 88 N HA -0.040 4.700 4.740 0.000 0.000 0.184 88 N C 1.423 176.873 175.510 -0.099 0.000 1.016 88 N CA 1.138 54.164 53.050 -0.039 0.000 0.872 88 N CB -0.323 38.130 38.487 -0.055 0.000 0.973 88 N HN 0.527 nan 8.380 nan 0.000 0.433 89 E N -0.197 119.899 120.200 -0.174 0.000 2.427 89 E HA 0.045 4.395 4.350 0.000 0.000 0.196 89 E C 0.505 176.977 176.600 -0.214 0.000 1.028 89 E CA 0.362 56.652 56.400 -0.182 0.000 0.864 89 E CB 0.179 29.757 29.700 -0.203 0.000 0.813 89 E HN 0.442 nan 8.360 nan 0.000 0.514 90 M N 0.260 119.694 119.600 -0.276 0.000 2.598 90 M HA 0.196 4.676 4.480 0.000 0.000 0.317 90 M C -0.272 175.976 176.300 -0.088 0.000 1.201 90 M CA -0.833 54.247 55.300 -0.366 0.000 0.971 90 M CB 1.473 33.576 32.600 -0.827 0.000 1.657 90 M HN -0.323 nan 8.290 nan 0.000 0.470 91 D N 2.832 123.214 120.400 -0.030 0.000 2.479 91 D HA 0.471 5.111 4.640 0.000 0.000 0.218 91 D C -1.118 175.234 176.300 0.087 0.000 1.131 91 D CA -0.224 53.870 54.000 0.157 0.000 0.916 91 D CB 0.024 41.004 40.800 0.299 0.000 1.022 91 D HN 0.505 nan 8.370 nan 0.000 0.515 92 I N -0.654 119.869 120.570 -0.078 0.000 3.239 92 I HA 0.378 4.548 4.170 0.000 0.000 0.314 92 I C 0.266 176.315 176.117 -0.113 0.000 1.126 92 I CA -1.140 60.061 61.300 -0.165 0.000 0.973 92 I CB 1.345 39.129 38.000 -0.359 0.000 1.252 92 I HN 0.054 nan 8.210 nan 0.000 0.463 93 L N 1.820 123.002 121.223 -0.069 0.000 2.056 93 L HA 0.432 4.772 4.340 0.000 0.000 0.207 93 L C 0.767 177.683 176.870 0.077 0.000 1.078 93 L CA 2.124 56.971 54.840 0.012 0.000 0.749 93 L CB -0.513 41.518 42.059 -0.046 0.000 0.901 93 L HN 1.020 nan 8.230 nan 0.000 0.433 94 G N -2.779 105.991 108.800 -0.051 0.000 2.349 94 G HA2 0.406 4.366 3.960 0.000 0.000 0.294 94 G HA3 0.406 4.366 3.960 0.000 0.000 0.294 94 G C -2.074 172.862 174.900 0.060 0.000 1.380 94 G CA 0.052 45.228 45.100 0.128 0.000 0.811 94 G HN -0.026 nan 8.290 nan 0.000 0.519 95 V N -0.208 119.837 119.914 0.219 0.000 2.604 95 V HA 0.869 4.989 4.120 0.000 0.000 0.305 95 V C -0.178 176.048 176.094 0.221 0.000 1.043 95 V CA 0.047 62.459 62.300 0.186 0.000 0.888 95 V CB 1.673 33.621 31.823 0.208 0.000 0.995 95 V HN 1.320 nan 8.190 nan 0.000 0.429 96 S N 4.121 119.899 115.700 0.129 0.000 2.632 96 S HA 0.867 5.337 4.470 0.000 0.000 0.289 96 S C -0.968 173.741 174.600 0.182 0.000 1.115 96 S CA -0.145 58.198 58.200 0.239 0.000 0.889 96 S CB 2.001 65.399 63.200 0.329 0.000 1.116 96 S HN 1.219 nan 8.310 nan 0.000 0.486 97 S N 0.682 116.596 115.700 0.355 0.000 2.535 97 S HA 0.518 4.988 4.470 0.000 0.000 0.272 97 S C -1.316 173.571 174.600 0.478 0.000 1.149 97 S CA -0.733 57.634 58.200 0.279 0.000 0.888 97 S CB 0.556 63.883 63.200 0.212 0.000 1.110 97 S HN 0.952 nan 8.310 nan 0.000 0.463 98 H N 0.941 120.285 119.070 0.457 0.000 2.505 98 H HA 0.753 5.309 4.556 0.000 0.000 0.358 98 H C 0.793 176.286 175.328 0.275 0.000 1.304 98 H CA -0.221 55.997 56.048 0.283 0.000 1.393 98 H CB 0.125 29.849 29.762 -0.064 0.000 1.591 98 H HN 0.551 nan 8.280 nan 0.000 0.595 99 S N -0.077 115.881 115.700 0.430 0.000 2.624 99 S HA 0.296 4.766 4.470 0.000 0.000 0.263 99 S C -2.425 172.260 174.600 0.140 0.000 1.287 99 S CA -1.237 57.082 58.200 0.198 0.000 0.990 99 S CB 0.234 63.599 63.200 0.275 0.000 0.950 99 S HN 0.596 nan 8.310 nan 0.000 0.561 100 P HA 0.230 nan 4.420 nan 0.000 0.267 100 P C -0.909 176.601 177.300 0.351 0.000 1.201 100 P CA 0.174 63.245 63.100 -0.049 0.000 0.775 100 P CB -0.042 31.495 31.700 -0.272 0.000 0.854 101 Y N -0.046 120.385 120.300 0.219 0.000 2.715 101 Y HA 0.482 5.032 4.550 0.000 0.000 0.331 101 Y C 0.996 177.081 175.900 0.309 0.000 1.197 101 Y CA -1.394 56.854 58.100 0.248 0.000 1.079 101 Y CB -0.188 38.336 38.460 0.107 0.000 1.298 101 Y HN 0.519 nan 8.280 nan 0.000 0.477 102 Y N -0.299 120.051 120.300 0.084 0.000 2.728 102 Y HA -0.391 4.159 4.550 0.000 0.000 0.481 102 Y C -0.417 175.385 175.900 -0.164 0.000 1.108 102 Y CA 1.159 59.166 58.100 -0.156 0.000 2.921 102 Y CB -1.694 36.502 38.460 -0.440 0.000 1.016 102 Y HN 0.585 nan 8.280 nan 0.000 0.580 103 F N 5.462 125.553 119.950 0.235 0.000 2.557 103 F HA 0.283 4.810 4.527 0.000 0.000 0.384 103 F C -1.537 174.323 175.800 0.100 0.000 1.057 103 F CA -0.990 57.099 58.000 0.149 0.000 1.169 103 F CB -0.089 39.022 39.000 0.185 0.000 1.070 103 F HN -0.024 nan 8.300 nan 0.000 0.554 104 P HA 0.304 nan 4.420 nan 0.000 0.280 104 P C -0.491 176.887 177.300 0.130 0.000 1.272 104 P CA -0.586 62.538 63.100 0.039 0.000 0.819 104 P CB 0.859 32.499 31.700 -0.101 0.000 1.122 105 R N -1.742 118.818 120.500 0.100 0.000 3.758 105 R HA -0.142 4.198 4.340 0.000 0.000 0.299 105 R C -0.147 176.183 176.300 0.049 0.000 1.182 105 R CA 0.169 56.315 56.100 0.077 0.000 0.809 105 R CB -2.392 27.917 30.300 0.016 0.000 1.249 105 R HN 0.452 nan 8.270 nan 0.000 0.497 106 L N 1.374 122.675 121.223 0.130 0.000 2.380 106 L HA 0.279 4.619 4.340 0.000 0.000 0.273 106 L C -1.474 175.223 176.870 -0.287 0.000 1.138 106 L CA -1.887 52.835 54.840 -0.196 0.000 0.832 106 L CB 0.288 42.243 42.059 -0.173 0.000 1.124 106 L HN -0.188 nan 8.230 nan 0.000 0.454 107 P HA 0.005 nan 4.420 nan 0.000 0.269 107 P C 0.403 177.602 177.300 -0.169 0.000 1.215 107 P CA -0.285 62.613 63.100 -0.337 0.000 0.780 107 P CB 0.636 32.094 31.700 -0.404 0.000 0.898 108 E N 2.205 122.386 120.200 -0.032 0.000 2.160 108 E HA -0.252 4.099 4.350 0.000 0.000 0.195 108 E C 1.553 178.209 176.600 0.092 0.000 0.991 108 E CA 1.250 57.670 56.400 0.034 0.000 0.810 108 E CB 0.009 29.748 29.700 0.065 0.000 0.742 108 E HN 0.451 nan 8.360 nan 0.000 0.466 109 K N -0.186 120.291 120.400 0.127 0.000 2.211 109 K HA -0.169 4.151 4.320 0.000 0.000 0.204 109 K C 1.867 178.636 176.600 0.282 0.000 1.047 109 K CA 1.423 57.824 56.287 0.190 0.000 0.935 109 K CB -0.527 32.087 32.500 0.190 0.000 0.728 109 K HN 0.192 nan 8.250 nan 0.000 0.452 110 F N 1.181 121.121 119.950 -0.016 0.000 2.134 110 F HA -0.175 4.352 4.527 0.000 0.000 0.299 110 F C 2.003 177.789 175.800 -0.024 0.000 1.097 110 F CA 0.160 58.138 58.000 -0.037 0.000 1.264 110 F CB -0.105 38.840 39.000 -0.092 0.000 1.001 110 F HN -0.074 nan 8.300 nan 0.000 0.479 111 L N 0.210 121.524 121.223 0.152 0.000 2.046 111 L HA -0.177 4.163 4.340 0.000 0.000 0.208 111 L C 2.631 179.656 176.870 0.259 0.000 1.077 111 L CA 1.793 56.702 54.840 0.114 0.000 0.747 111 L CB -1.683 40.417 42.059 0.069 0.000 0.896 111 L HN 0.055 nan 8.230 nan 0.000 0.432 112 A N -0.639 122.315 122.820 0.223 0.000 1.877 112 A HA -0.226 4.094 4.320 0.000 0.000 0.216 112 A C 2.385 180.083 177.584 0.190 0.000 1.186 112 A CA 1.725 53.894 52.037 0.220 0.000 0.620 112 A CB -0.441 18.651 19.000 0.153 0.000 0.822 112 A HN 0.371 nan 8.150 nan 0.000 0.443 113 K N -1.905 118.576 120.400 0.136 0.000 2.148 113 K HA -0.138 4.182 4.320 0.000 0.000 0.204 113 K C 1.913 178.553 176.600 0.067 0.000 1.050 113 K CA 1.496 57.825 56.287 0.070 0.000 0.942 113 K CB -0.328 32.172 32.500 0.000 0.000 0.724 113 K HN 0.636 nan 8.250 nan 0.000 0.446 114 Y N 0.440 120.706 120.300 -0.057 0.000 2.089 114 Y HA -0.318 4.232 4.550 0.000 0.000 0.282 114 Y C 1.875 177.693 175.900 -0.137 0.000 1.139 114 Y CA 1.645 59.657 58.100 -0.146 0.000 1.123 114 Y CB -0.430 37.883 38.460 -0.244 0.000 0.980 114 Y HN -0.001 nan 8.280 nan 0.000 0.493 115 Y N 0.856 121.232 120.300 0.127 0.000 2.274 115 Y HA -0.195 4.355 4.550 0.000 0.000 0.290 115 Y C 2.419 178.304 175.900 -0.024 0.000 1.145 115 Y CA 1.793 59.907 58.100 0.024 0.000 1.203 115 Y CB -0.634 37.898 38.460 0.120 0.000 0.984 115 Y HN 0.273 nan 8.280 nan 0.000 0.533 116 E N -0.260 120.021 120.200 0.134 0.000 2.085 116 E HA -0.263 4.087 4.350 0.000 0.000 0.194 116 E C 2.001 178.605 176.600 0.007 0.000 0.994 116 E CA 1.440 57.880 56.400 0.066 0.000 0.801 116 E CB -0.073 29.659 29.700 0.053 0.000 0.743 116 E HN 0.341 nan 8.360 nan 0.000 0.453 117 E N 0.808 120.980 120.200 -0.047 0.000 2.106 117 E HA -0.123 4.227 4.350 0.000 0.000 0.192 117 E C 1.823 178.367 176.600 -0.093 0.000 0.984 117 E CA 0.791 57.142 56.400 -0.082 0.000 0.806 117 E CB -0.064 29.563 29.700 -0.121 0.000 0.750 117 E HN 0.235 nan 8.360 nan 0.000 0.458 118 I N 0.196 120.683 120.570 -0.138 0.000 2.179 118 I HA -0.293 3.877 4.170 0.000 0.000 0.242 118 I C 2.348 178.462 176.117 -0.006 0.000 1.088 118 I CA 1.135 62.379 61.300 -0.094 0.000 1.357 118 I CB -0.453 37.483 38.000 -0.107 0.000 1.051 118 I HN 0.159 nan 8.210 nan 0.000 0.409 119 A N 0.661 123.496 122.820 0.025 0.000 1.908 119 A HA -0.263 4.058 4.320 0.000 0.000 0.218 119 A C 2.444 180.039 177.584 0.017 0.000 1.181 119 A CA 1.819 53.879 52.037 0.038 0.000 0.627 119 A CB -0.707 18.322 19.000 0.049 0.000 0.818 119 A HN 0.355 nan 8.150 nan 0.000 0.445 120 R N -0.804 119.698 120.500 0.004 0.000 2.096 120 R HA -0.093 4.247 4.340 0.000 0.000 0.235 120 R C 1.379 177.676 176.300 -0.005 0.000 1.127 120 R CA 1.645 57.744 56.100 -0.002 0.000 0.968 120 R CB -0.128 30.166 30.300 -0.009 0.000 0.861 120 R HN 0.468 nan 8.270 nan 0.000 0.440 121 I N -0.382 120.185 120.570 -0.006 0.000 3.708 121 I HA 0.043 4.213 4.170 0.000 0.000 0.302 121 I C 0.918 177.038 176.117 0.005 0.000 1.255 121 I CA 0.334 61.632 61.300 -0.003 0.000 1.362 121 I CB -0.291 37.706 38.000 -0.006 0.000 1.100 121 I HN -0.018 nan 8.210 nan 0.000 0.434 122 S N 1.177 116.889 115.700 0.019 0.000 2.565 122 S HA 0.146 4.617 4.470 0.000 0.000 0.276 122 S C 1.251 175.852 174.600 0.001 0.000 1.326 122 S CA 0.036 58.260 58.200 0.039 0.000 1.045 122 S CB 0.676 63.928 63.200 0.086 0.000 0.918 122 S HN 0.379 nan 8.310 nan 0.000 0.505 123 S N 3.329 118.994 115.700 -0.059 0.000 2.539 123 S HA 0.290 4.760 4.470 0.000 0.000 0.221 123 S C 0.250 174.705 174.600 -0.242 0.000 0.987 123 S CA -0.434 57.672 58.200 -0.157 0.000 0.929 123 S CB -0.136 62.926 63.200 -0.229 0.000 0.832 123 S HN 0.772 nan 8.310 nan 0.000 0.492 124 H N 1.404 120.500 119.070 0.044 0.000 2.595 124 H HA 0.524 5.080 4.556 0.000 0.000 0.346 124 H C -0.136 175.248 175.328 0.093 0.000 1.181 124 H CA -0.679 55.411 56.048 0.070 0.000 1.242 124 H CB 1.585 31.398 29.762 0.085 0.000 1.652 124 H HN 0.149 nan 8.280 nan 0.000 0.548 125 S N 1.252 117.117 115.700 0.276 0.000 2.560 125 S HA 0.017 4.487 4.470 0.000 0.000 0.284 125 S C 0.216 174.953 174.600 0.228 0.000 1.327 125 S CA -0.437 57.873 58.200 0.184 0.000 1.055 125 S CB 0.204 63.510 63.200 0.176 0.000 0.868 125 S HN 0.236 nan 8.310 nan 0.000 0.506 126 L N 4.023 125.312 121.223 0.111 0.000 2.276 126 L HA 0.435 4.776 4.340 0.000 0.000 0.286 126 L C -1.407 175.504 176.870 0.068 0.000 1.061 126 L CA -0.118 54.810 54.840 0.146 0.000 0.807 126 L CB 0.140 42.252 42.059 0.089 0.000 1.177 126 L HN 0.586 nan 8.230 nan 0.000 0.429 127 Y N 5.736 126.113 120.300 0.127 0.000 2.334 127 Y HA 0.439 4.989 4.550 0.000 0.000 0.336 127 Y C -0.029 175.966 175.900 0.158 0.000 0.960 127 Y CA -1.003 57.181 58.100 0.140 0.000 1.164 127 Y CB 1.257 39.837 38.460 0.201 0.000 1.155 127 Y HN 0.326 nan 8.280 nan 0.000 0.478 128 I N 4.559 125.219 120.570 0.151 0.000 2.416 128 I HA -0.037 4.134 4.170 0.000 0.000 0.288 128 I C -0.437 175.838 176.117 0.263 0.000 1.051 128 I CA -0.642 60.713 61.300 0.092 0.000 1.375 128 I CB 0.311 38.196 38.000 -0.191 0.000 1.407 128 I HN 0.508 nan 8.210 nan 0.000 0.516 129 Y N 7.282 127.731 120.300 0.247 0.000 2.417 129 Y HA 0.350 4.900 4.550 0.000 0.000 0.336 129 Y C -0.257 175.817 175.900 0.290 0.000 0.961 129 Y CA -1.650 56.611 58.100 0.268 0.000 1.215 129 Y CB 0.662 39.375 38.460 0.422 0.000 1.120 129 Y HN 0.562 nan 8.280 nan 0.000 0.499 130 N N 5.349 124.255 118.700 0.344 0.000 2.437 130 N HA 0.185 4.925 4.740 0.000 0.000 0.259 130 N C -2.019 173.603 175.510 0.186 0.000 0.983 130 N CA -0.154 53.041 53.050 0.241 0.000 0.937 130 N CB 0.265 38.934 38.487 0.303 0.000 1.122 130 N HN 0.484 nan 8.380 nan 0.000 0.499 131 Y N 6.421 126.672 120.300 -0.082 0.000 2.513 131 Y HA 0.416 4.966 4.550 0.000 0.000 0.341 131 Y C -2.205 173.654 175.900 -0.070 0.000 1.075 131 Y CA -2.389 55.636 58.100 -0.125 0.000 1.190 131 Y CB 0.993 39.238 38.460 -0.358 0.000 1.111 131 Y HN 0.534 nan 8.280 nan 0.000 0.644 132 P HA -0.176 nan 4.420 nan 0.000 0.216 132 P C 1.520 178.784 177.300 -0.059 0.000 1.150 132 P CA 2.454 65.582 63.100 0.046 0.000 0.843 132 P CB 0.266 31.988 31.700 0.036 0.000 0.787 133 A N -0.537 122.264 122.820 -0.032 0.000 2.024 133 A HA -0.083 4.237 4.320 0.000 0.000 0.220 133 A C 2.220 179.598 177.584 -0.344 0.000 1.164 133 A CA 2.097 54.059 52.037 -0.125 0.000 0.643 133 A CB -1.315 17.695 19.000 0.017 0.000 0.806 133 A HN 0.249 nan 8.150 nan 0.000 0.451 134 A N -1.047 121.370 122.820 -0.672 0.000 1.901 134 A HA 0.114 4.434 4.320 0.000 0.000 0.210 134 A C 2.335 179.711 177.584 -0.347 0.000 1.208 134 A CA 1.842 53.462 52.037 -0.694 0.000 0.644 134 A CB -0.788 17.457 19.000 -1.258 0.000 0.863 134 A HN 0.684 nan 8.150 nan 0.000 0.454 135 T N -4.732 109.682 114.554 -0.233 0.000 3.035 135 T HA 0.383 4.733 4.350 0.000 0.000 0.259 135 T C 1.476 176.186 174.700 0.017 0.000 1.078 135 T CA 1.322 63.429 62.100 0.011 0.000 1.132 135 T CB 0.155 69.116 68.868 0.155 0.000 0.900 135 T HN 1.709 nan 8.240 nan 0.000 0.480 136 G N 0.279 108.997 108.800 -0.137 0.000 2.157 136 G HA2 -0.174 3.786 3.960 0.000 0.000 0.239 136 G HA3 -0.174 3.786 3.960 0.000 0.000 0.239 136 G C -0.232 174.328 174.900 -0.567 0.000 0.982 136 G CA 0.140 45.024 45.100 -0.359 0.000 0.650 136 G HN 0.646 nan 8.290 nan 0.000 0.527 137 Y N -0.230 120.094 120.300 0.042 0.000 2.524 137 Y HA 0.634 5.184 4.550 0.000 0.000 0.347 137 Y C -0.519 175.443 175.900 0.104 0.000 1.005 137 Y CA -1.322 56.824 58.100 0.076 0.000 1.025 137 Y CB 2.070 40.592 38.460 0.103 0.000 1.275 137 Y HN 0.062 nan 8.280 nan 0.000 0.460 138 D N 1.877 122.446 120.400 0.282 0.000 2.308 138 D HA 0.440 5.081 4.640 0.000 0.000 0.242 138 D C -0.999 175.477 176.300 0.294 0.000 1.059 138 D CA -0.291 53.865 54.000 0.260 0.000 0.830 138 D CB 0.976 41.900 40.800 0.207 0.000 1.161 138 D HN 0.444 nan 8.370 nan 0.000 0.494 139 I N 6.070 126.834 120.570 0.323 0.000 2.308 139 I HA 0.247 4.418 4.170 0.000 0.000 0.293 139 I C -1.811 174.484 176.117 0.296 0.000 1.078 139 I CA -1.597 59.870 61.300 0.279 0.000 1.292 139 I CB 0.867 39.001 38.000 0.223 0.000 1.423 139 I HN 0.211 nan 8.210 nan 0.000 0.493 140 P HA 0.254 nan 4.420 nan 0.000 0.277 140 P C -2.307 175.092 177.300 0.166 0.000 1.240 140 P CA -1.836 61.358 63.100 0.156 0.000 0.798 140 P CB 0.501 32.261 31.700 0.099 0.000 0.979 141 P HA -0.212 nan 4.420 nan 0.000 0.217 141 P C 1.758 179.103 177.300 0.075 0.000 1.148 141 P CA 1.951 65.134 63.100 0.138 0.000 0.828 141 P CB -0.394 31.344 31.700 0.063 0.000 0.783 142 S N -0.874 114.859 115.700 0.056 0.000 2.387 142 S HA -0.175 4.295 4.470 0.000 0.000 0.230 142 S C 1.907 176.539 174.600 0.053 0.000 1.035 142 S CA 1.272 59.499 58.200 0.046 0.000 1.014 142 S CB -1.425 61.800 63.200 0.041 0.000 0.836 142 S HN -0.023 nan 8.310 nan 0.000 0.466 143 I N 1.037 121.648 120.570 0.070 0.000 2.439 143 I HA 0.023 4.193 4.170 0.000 0.000 0.251 143 I C 1.964 178.109 176.117 0.046 0.000 1.139 143 I CA 0.758 62.102 61.300 0.073 0.000 1.438 143 I CB -1.202 36.861 38.000 0.105 0.000 1.085 143 I HN 0.297 nan 8.210 nan 0.000 0.427 144 L N 0.624 121.863 121.223 0.027 0.000 2.291 144 L HA -0.064 4.276 4.340 0.000 0.000 0.214 144 L C 2.257 179.124 176.870 -0.005 0.000 1.120 144 L CA 1.249 56.080 54.840 -0.015 0.000 0.799 144 L CB -0.987 41.049 42.059 -0.039 0.000 0.925 144 L HN 0.179 nan 8.230 nan 0.000 0.446 145 K N -0.489 119.919 120.400 0.014 0.000 2.211 145 K HA -0.128 4.192 4.320 0.000 0.000 0.204 145 K C 2.048 178.652 176.600 0.008 0.000 1.047 145 K CA 1.543 57.836 56.287 0.009 0.000 0.935 145 K CB -0.124 32.385 32.500 0.015 0.000 0.728 145 K HN 0.459 nan 8.250 nan 0.000 0.452 146 S N 0.113 115.822 115.700 0.015 0.000 2.503 146 S HA 0.099 4.569 4.470 0.000 0.000 0.217 146 S C 0.858 175.467 174.600 0.014 0.000 0.999 146 S CA -0.243 57.967 58.200 0.017 0.000 0.914 146 S CB -0.103 63.114 63.200 0.027 0.000 0.782 146 S HN 0.030 nan 8.310 nan 0.000 0.520 147 L N 2.404 123.633 121.223 0.010 0.000 2.421 147 L HA 0.418 4.759 4.340 0.000 0.000 0.263 147 L C -2.114 174.751 176.870 -0.008 0.000 1.122 147 L CA -2.301 52.544 54.840 0.009 0.000 0.804 147 L CB 0.360 42.423 42.059 0.007 0.000 1.150 147 L HN -0.015 nan 8.230 nan 0.000 0.457 148 P HA 0.118 nan 4.420 nan 0.000 0.220 148 P C -0.559 176.721 177.300 -0.033 0.000 1.806 148 P CA -0.108 62.984 63.100 -0.013 0.000 0.976 148 P CB 0.044 31.744 31.700 0.001 0.000 1.952 149 V N 3.490 123.368 119.914 -0.060 0.000 2.555 149 V HA 0.087 4.207 4.120 0.000 0.000 0.286 149 V C 1.468 177.475 176.094 -0.145 0.000 1.044 149 V CA 0.305 62.541 62.300 -0.107 0.000 1.026 149 V CB 1.263 33.009 31.823 -0.130 0.000 0.981 149 V HN 0.220 nan 8.190 nan 0.000 0.480 150 K N 2.847 123.107 120.400 -0.234 0.000 2.365 150 K HA 0.321 4.641 4.320 0.000 0.000 0.195 150 K C 0.648 176.992 176.600 -0.425 0.000 1.079 150 K CA 0.663 56.777 56.287 -0.288 0.000 0.979 150 K CB 1.097 33.432 32.500 -0.274 0.000 0.929 150 K HN 0.773 nan 8.250 nan 0.000 0.523 151 G N 0.684 109.117 108.800 -0.613 0.000 2.660 151 G HA2 0.695 4.655 3.960 0.000 0.000 0.294 151 G HA3 0.695 4.655 3.960 0.000 0.000 0.294 151 G C -1.345 173.455 174.900 -0.166 0.000 1.369 151 G CA -0.575 44.259 45.100 -0.443 0.000 0.912 151 G HN -0.021 nan 8.290 nan 0.000 0.479 152 I N 0.719 121.259 120.570 -0.050 0.000 2.512 152 I HA 0.339 4.509 4.170 0.000 0.000 0.287 152 I C -0.387 175.791 176.117 0.101 0.000 1.069 152 I CA -0.755 60.508 61.300 -0.062 0.000 1.056 152 I CB 2.546 40.322 38.000 -0.373 0.000 1.229 152 I HN 0.381 nan 8.210 nan 0.000 0.429 153 K N 4.926 125.418 120.400 0.153 0.000 2.253 153 K HA 0.297 4.617 4.320 0.000 0.000 0.277 153 K C -1.137 175.562 176.600 0.165 0.000 1.053 153 K CA -0.331 56.019 56.287 0.106 0.000 0.892 153 K CB 1.034 33.408 32.500 -0.211 0.000 1.102 153 K HN 0.466 nan 8.250 nan 0.000 0.469 154 D N 3.235 123.731 120.400 0.161 0.000 2.441 154 D HA 0.154 4.794 4.640 0.000 0.000 0.231 154 D C -1.171 175.212 176.300 0.138 0.000 1.073 154 D CA -0.286 53.853 54.000 0.232 0.000 0.850 154 D CB 1.278 42.309 40.800 0.385 0.000 1.062 154 D HN 0.358 nan 8.370 nan 0.000 0.524 155 T N 4.702 119.304 114.554 0.080 0.000 2.891 155 T HA 0.359 4.709 4.350 0.000 0.000 0.315 155 T C -0.340 174.352 174.700 -0.014 0.000 1.054 155 T CA -0.617 61.440 62.100 -0.071 0.000 0.958 155 T CB -0.083 68.538 68.868 -0.413 0.000 1.008 155 T HN 0.273 nan 8.240 nan 0.000 0.521 156 N N 1.699 120.396 118.700 -0.004 0.000 2.431 156 N HA 0.095 4.835 4.740 0.000 0.000 0.275 156 N C 0.229 175.731 175.510 -0.013 0.000 1.091 156 N CA -0.465 52.564 53.050 -0.034 0.000 0.922 156 N CB 2.024 40.431 38.487 -0.133 0.000 1.666 156 N HN 0.196 nan 8.380 nan 0.000 0.484 157 Q N 0.150 119.941 119.800 -0.016 0.000 2.472 157 Q HA -0.008 4.332 4.340 0.000 0.000 0.208 157 Q C -0.514 175.478 176.000 -0.014 0.000 0.958 157 Q CA 0.766 56.566 55.803 -0.006 0.000 0.932 157 Q CB -0.013 28.724 28.738 -0.001 0.000 1.007 157 Q HN 0.482 nan 8.270 nan 0.000 0.508 158 D N 0.365 120.754 120.400 -0.018 0.000 2.428 158 D HA 0.095 4.735 4.640 0.000 0.000 0.221 158 D C 0.925 177.238 176.300 0.023 0.000 1.123 158 D CA -0.142 53.854 54.000 -0.007 0.000 0.869 158 D CB 0.492 41.292 40.800 0.000 0.000 1.032 158 D HN 0.015 nan 8.370 nan 0.000 0.506 159 L N 3.005 124.223 121.223 -0.009 0.000 2.187 159 L HA -0.163 4.177 4.340 0.000 0.000 0.213 159 L C 2.359 179.237 176.870 0.013 0.000 1.100 159 L CA 1.189 56.032 54.840 0.005 0.000 0.765 159 L CB -0.181 41.851 42.059 -0.045 0.000 0.904 159 L HN 0.456 nan 8.230 nan 0.000 0.437 160 A N -1.141 121.678 122.820 -0.002 0.000 2.019 160 A HA -0.265 4.055 4.320 0.000 0.000 0.219 160 A C 2.258 179.833 177.584 -0.016 0.000 1.164 160 A CA 1.499 53.528 52.037 -0.014 0.000 0.644 160 A CB -0.772 18.215 19.000 -0.022 0.000 0.805 160 A HN 0.505 nan 8.150 nan 0.000 0.449 161 H N 0.163 119.182 119.070 -0.085 0.000 2.357 161 H HA -0.043 4.513 4.556 0.000 0.000 0.301 161 H C 2.058 177.278 175.328 -0.181 0.000 1.082 161 H CA 1.772 57.732 56.048 -0.147 0.000 1.342 161 H CB 0.028 29.733 29.762 -0.095 0.000 1.389 161 H HN 0.442 nan 8.280 nan 0.000 0.511 162 S N 0.683 116.456 115.700 0.123 0.000 2.368 162 S HA -0.108 4.362 4.470 0.000 0.000 0.224 162 S C 2.217 176.854 174.600 0.061 0.000 1.029 162 S CA 0.825 59.127 58.200 0.169 0.000 0.988 162 S CB -0.264 63.038 63.200 0.170 0.000 0.838 162 S HN 0.211 nan 8.310 nan 0.000 0.462 163 L N 1.906 123.127 121.223 -0.003 0.000 2.141 163 L HA 0.010 4.350 4.340 0.000 0.000 0.209 163 L C 2.218 179.048 176.870 -0.066 0.000 1.094 163 L CA 1.515 56.341 54.840 -0.023 0.000 0.763 163 L CB -0.684 41.360 42.059 -0.026 0.000 0.908 163 L HN 0.182 nan 8.230 nan 0.000 0.437 164 E N -1.349 118.755 120.200 -0.160 0.000 2.085 164 E HA -0.269 4.081 4.350 0.000 0.000 0.194 164 E C 2.047 178.530 176.600 -0.194 0.000 0.994 164 E CA 1.694 57.955 56.400 -0.232 0.000 0.801 164 E CB -0.291 29.160 29.700 -0.414 0.000 0.743 164 E HN 0.536 nan 8.360 nan 0.000 0.453 165 Y N 0.803 121.025 120.300 -0.130 0.000 2.145 165 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 165 Y C 2.232 178.080 175.900 -0.086 0.000 1.145 165 Y CA 1.241 59.277 58.100 -0.106 0.000 1.148 165 Y CB -0.354 38.050 38.460 -0.092 0.000 0.981 165 Y HN -0.050 nan 8.280 nan 0.000 0.507 166 K N -0.040 120.409 120.400 0.082 0.000 2.020 166 K HA -0.192 4.128 4.320 0.000 0.000 0.212 166 K C 1.945 178.542 176.600 -0.005 0.000 1.050 166 K CA 1.356 57.650 56.287 0.012 0.000 0.929 166 K CB -0.854 31.640 32.500 -0.010 0.000 0.714 166 K HN 0.245 nan 8.250 nan 0.000 0.443 167 L N 1.456 122.670 121.223 -0.016 0.000 2.046 167 L HA -0.172 4.168 4.340 0.000 0.000 0.208 167 L C 1.643 178.501 176.870 -0.019 0.000 1.077 167 L CA 1.655 56.480 54.840 -0.025 0.000 0.747 167 L CB -0.860 41.176 42.059 -0.039 0.000 0.896 167 L HN 0.166 nan 8.230 nan 0.000 0.432 168 N N -0.959 117.733 118.700 -0.014 0.000 2.353 168 N HA 0.154 4.895 4.740 0.000 0.000 0.185 168 N C -0.006 175.510 175.510 0.009 0.000 1.098 168 N CA 0.344 53.390 53.050 -0.006 0.000 0.872 168 N CB 0.366 38.845 38.487 -0.013 0.000 0.970 168 N HN 0.206 nan 8.380 nan 0.000 0.467 169 L N 1.351 122.583 121.223 0.014 0.000 2.462 169 L HA 0.426 4.766 4.340 0.000 0.000 0.255 169 L C -2.597 174.263 176.870 -0.017 0.000 1.076 169 L CA -1.691 53.150 54.840 0.001 0.000 0.920 169 L CB 1.864 43.927 42.059 0.007 0.000 1.214 169 L HN -0.309 nan 8.230 nan 0.000 0.472 170 P HA 0.139 nan 4.420 nan 0.000 0.267 170 P C 1.024 178.305 177.300 -0.033 0.000 1.205 170 P CA 0.642 63.727 63.100 -0.024 0.000 0.765 170 P CB 1.054 32.742 31.700 -0.019 0.000 0.828 171 G N 1.229 110.005 108.800 -0.039 0.000 2.205 171 G HA2 -0.220 3.740 3.960 0.000 0.000 0.261 171 G HA3 -0.220 3.740 3.960 0.000 0.000 0.261 171 G C 0.106 174.966 174.900 -0.067 0.000 0.980 171 G CA -0.084 44.988 45.100 -0.045 0.000 0.632 171 G HN 0.544 nan 8.290 nan 0.000 0.533 172 V N 1.343 121.208 119.914 -0.081 0.000 2.546 172 V HA 0.386 4.506 4.120 0.000 0.000 0.284 172 V C 0.754 176.754 176.094 -0.157 0.000 1.050 172 V CA -0.230 61.997 62.300 -0.122 0.000 0.981 172 V CB 1.524 33.275 31.823 -0.121 0.000 0.990 172 V HN 0.314 nan 8.190 nan 0.000 0.474 173 K N 3.543 123.814 120.400 -0.214 0.000 2.258 173 K HA 0.555 4.875 4.320 0.000 0.000 0.284 173 K C -0.955 175.342 176.600 -0.506 0.000 1.051 173 K CA -0.309 55.772 56.287 -0.342 0.000 0.923 173 K CB 1.453 33.788 32.500 -0.276 0.000 1.046 173 K HN 0.442 nan 8.250 nan 0.000 0.474 174 V N 4.414 124.003 119.914 -0.542 0.000 2.495 174 V HA 0.381 4.501 4.120 0.000 0.000 0.298 174 V C -1.188 174.595 176.094 -0.518 0.000 1.031 174 V CA -0.914 61.141 62.300 -0.407 0.000 0.871 174 V CB 0.793 32.539 31.823 -0.129 0.000 0.988 174 V HN 0.575 nan 8.190 nan 0.000 0.432 175 Y N 2.491 122.800 120.300 0.016 0.000 2.406 175 Y HA 0.431 4.981 4.550 0.000 0.000 0.340 175 Y C 0.262 176.161 175.900 -0.002 0.000 0.975 175 Y CA -0.815 57.284 58.100 -0.001 0.000 1.056 175 Y CB 1.472 39.913 38.460 -0.031 0.000 1.210 175 Y HN 0.584 nan 8.280 nan 0.000 0.448 176 N N 1.161 119.946 118.700 0.142 0.000 2.518 176 N HA 0.205 4.945 4.740 0.000 0.000 0.283 176 N C 0.504 176.030 175.510 0.027 0.000 1.119 176 N CA 0.130 53.233 53.050 0.089 0.000 0.983 176 N CB 1.745 40.280 38.487 0.081 0.000 1.139 176 N HN 1.039 nan 8.380 nan 0.000 0.465 177 G N 1.017 109.805 108.800 -0.019 0.000 3.523 177 G HA2 0.008 3.969 3.960 0.000 0.000 0.270 177 G HA3 0.008 3.969 3.960 0.000 0.000 0.270 177 G C 0.060 174.890 174.900 -0.116 0.000 1.134 177 G CA -0.168 44.873 45.100 -0.100 0.000 0.825 177 G HN 0.484 nan 8.290 nan 0.000 0.534 178 S N 0.015 115.668 115.700 -0.078 0.000 2.437 178 S HA 0.255 4.725 4.470 0.000 0.000 0.305 178 S C 1.217 175.741 174.600 -0.127 0.000 1.109 178 S CA -0.788 57.355 58.200 -0.095 0.000 1.099 178 S CB 0.782 63.956 63.200 -0.044 0.000 1.004 178 S HN 0.204 nan 8.310 nan 0.000 0.475 179 N N 2.683 121.236 118.700 -0.245 0.000 2.223 179 N HA -0.103 4.637 4.740 0.000 0.000 0.185 179 N C 1.648 177.025 175.510 -0.222 0.000 1.016 179 N CA 1.824 54.650 53.050 -0.374 0.000 0.863 179 N CB -0.399 37.528 38.487 -0.933 0.000 0.983 179 N HN 0.855 nan 8.380 nan 0.000 0.429 180 T N -1.915 112.557 114.554 -0.136 0.000 3.148 180 T HA 0.177 4.527 4.350 0.000 0.000 0.253 180 T C 1.468 176.212 174.700 0.073 0.000 1.134 180 T CA 0.265 62.347 62.100 -0.030 0.000 1.051 180 T CB -0.080 68.784 68.868 -0.006 0.000 0.959 180 T HN 0.100 nan 8.240 nan 0.000 0.525 181 L N -0.417 120.858 121.223 0.087 0.000 3.016 181 L HA 0.468 4.808 4.340 0.000 0.000 0.267 181 L C 1.773 178.748 176.870 0.175 0.000 1.182 181 L CA -0.228 54.756 54.840 0.241 0.000 0.997 181 L CB -0.094 42.086 42.059 0.201 0.000 1.354 181 L HN 0.136 nan 8.230 nan 0.000 0.569 182 I N 0.199 120.807 120.570 0.062 0.000 2.113 182 I HA -0.438 3.733 4.170 0.000 0.000 0.242 182 I C 2.552 178.693 176.117 0.040 0.000 1.057 182 I CA 2.278 63.597 61.300 0.032 0.000 1.314 182 I CB -0.363 37.633 38.000 -0.006 0.000 1.022 182 I HN 0.328 nan 8.210 nan 0.000 0.408 183 Y N 0.921 121.131 120.300 -0.150 0.000 2.114 183 Y HA -0.377 4.173 4.550 0.000 0.000 0.282 183 Y C 2.479 178.260 175.900 -0.197 0.000 1.165 183 Y CA 1.982 59.938 58.100 -0.241 0.000 1.148 183 Y CB -0.500 37.691 38.460 -0.449 0.000 0.972 183 Y HN 0.096 nan 8.280 nan 0.000 0.504 184 Y N -0.556 119.775 120.300 0.053 0.000 2.242 184 Y HA -0.180 4.371 4.550 0.000 0.000 0.291 184 Y C 2.779 178.635 175.900 -0.073 0.000 1.137 184 Y CA 1.404 59.475 58.100 -0.048 0.000 1.181 184 Y CB -0.928 37.569 38.460 0.063 0.000 0.989 184 Y HN 0.072 nan 8.280 nan 0.000 0.527 185 S N 0.158 115.927 115.700 0.116 0.000 2.368 185 S HA -0.128 4.342 4.470 0.000 0.000 0.224 185 S C 1.930 176.534 174.600 0.007 0.000 1.029 185 S CA 1.073 59.311 58.200 0.063 0.000 0.988 185 S CB -0.601 62.641 63.200 0.070 0.000 0.838 185 S HN 0.364 nan 8.310 nan 0.000 0.462 186 L N 0.779 121.980 121.223 -0.036 0.000 2.549 186 L HA 0.066 4.406 4.340 0.000 0.000 0.229 186 L C 1.328 178.135 176.870 -0.105 0.000 1.158 186 L CA 0.667 55.470 54.840 -0.062 0.000 0.842 186 L CB -0.329 41.685 42.059 -0.074 0.000 0.952 186 L HN 0.273 nan 8.230 nan 0.000 0.452 187 L N -1.693 119.448 121.223 -0.136 0.000 2.766 187 L HA 0.111 4.451 4.340 0.000 0.000 0.242 187 L C 1.476 178.310 176.870 -0.061 0.000 1.136 187 L CA 0.289 55.046 54.840 -0.139 0.000 0.933 187 L CB 0.290 42.201 42.059 -0.247 0.000 1.241 187 L HN 0.286 nan 8.230 nan 0.000 0.522 188 S N -2.498 113.183 115.700 -0.032 0.000 2.597 188 S HA 0.266 4.736 4.470 0.000 0.000 0.275 188 S C 0.414 175.004 174.600 -0.016 0.000 1.040 188 S CA -0.442 57.749 58.200 -0.015 0.000 1.187 188 S CB 0.493 63.696 63.200 0.005 0.000 0.988 188 S HN 0.051 nan 8.310 nan 0.000 0.490 189 L N 1.651 122.867 121.223 -0.012 0.000 2.805 189 L HA 0.577 4.917 4.340 0.000 0.000 0.242 189 L C 0.599 177.442 176.870 -0.046 0.000 1.180 189 L CA -0.789 54.033 54.840 -0.031 0.000 1.001 189 L CB 0.387 42.439 42.059 -0.011 0.000 1.864 189 L HN 0.042 nan 8.230 nan 0.000 0.551 190 D N -0.500 119.835 120.400 -0.108 0.000 2.350 190 D HA 0.242 4.882 4.640 0.000 0.000 0.213 190 D C 0.507 176.868 176.300 0.101 0.000 1.031 190 D CA 0.580 54.523 54.000 -0.095 0.000 0.861 190 D CB 1.292 41.911 40.800 -0.303 0.000 0.926 190 D HN 0.656 nan 8.370 nan 0.000 0.520 191 G N 0.067 108.978 108.800 0.184 0.000 2.345 191 G HA2 0.301 4.261 3.960 0.000 0.000 0.285 191 G HA3 0.301 4.261 3.960 0.000 0.000 0.285 191 G C -1.607 173.458 174.900 0.276 0.000 1.297 191 G CA -0.213 45.068 45.100 0.301 0.000 0.875 191 G HN 0.178 nan 8.290 nan 0.000 0.506 192 V N -2.982 117.021 119.914 0.149 0.000 3.007 192 V HA 0.874 4.994 4.120 0.000 0.000 0.311 192 V C -0.623 175.426 176.094 -0.075 0.000 1.120 192 V CA -1.055 61.276 62.300 0.051 0.000 0.980 192 V CB 1.760 33.587 31.823 0.007 0.000 1.033 192 V HN 1.229 nan 8.190 nan 0.000 0.429 193 V N 2.826 122.669 119.914 -0.119 0.000 2.289 193 V HA 0.808 4.928 4.120 0.000 0.000 0.272 193 V C 0.504 176.503 176.094 -0.157 0.000 1.026 193 V CA 0.198 62.368 62.300 -0.216 0.000 0.807 193 V CB 0.735 32.318 31.823 -0.400 0.000 1.044 193 V HN 1.336 nan 8.190 nan 0.000 0.443 194 A N 2.804 125.558 122.820 -0.110 0.000 2.303 194 A HA 0.633 4.953 4.320 0.000 0.000 0.320 194 A C 1.213 178.778 177.584 -0.031 0.000 1.192 194 A CA 0.142 52.121 52.037 -0.096 0.000 0.821 194 A CB 1.432 20.368 19.000 -0.106 0.000 1.188 194 A HN 0.916 nan 8.150 nan 0.000 0.492 195 S N 2.018 117.726 115.700 0.013 0.000 2.419 195 S HA -0.131 4.340 4.470 0.000 0.000 0.233 195 S C 1.102 175.893 174.600 0.318 0.000 1.016 195 S CA 1.330 59.629 58.200 0.165 0.000 0.974 195 S CB -0.512 62.826 63.200 0.230 0.000 0.786 195 S HN 0.561 nan 8.310 nan 0.000 0.492 196 F N 3.406 123.315 119.950 -0.069 0.000 2.604 196 F HA 0.080 4.607 4.527 0.000 0.000 0.298 196 F C 2.658 178.191 175.800 -0.444 0.000 1.131 196 F CA 0.333 58.141 58.000 -0.320 0.000 1.457 196 F CB -1.645 37.115 39.000 -0.400 0.000 1.095 196 F HN 0.438 nan 8.300 nan 0.000 0.574 197 T N -2.854 111.675 114.554 -0.042 0.000 2.929 197 T HA -0.191 4.159 4.350 0.000 0.000 0.271 197 T C 1.829 176.495 174.700 -0.055 0.000 1.085 197 T CA 1.188 63.239 62.100 -0.083 0.000 1.125 197 T CB -0.425 68.412 68.868 -0.051 0.000 0.874 197 T HN 0.227 nan 8.240 nan 0.000 0.494 198 N N 1.289 120.014 118.700 0.041 0.000 2.166 198 N HA -0.037 4.703 4.740 0.000 0.000 0.186 198 N C 1.449 177.092 175.510 0.223 0.000 1.019 198 N CA 1.838 55.005 53.050 0.195 0.000 0.856 198 N CB -0.205 38.444 38.487 0.271 0.000 0.993 198 N HN 0.801 nan 8.380 nan 0.000 0.426 199 F N -0.460 119.448 119.950 -0.069 0.000 2.778 199 F HA 0.384 4.911 4.527 0.000 0.000 0.314 199 F C 0.907 176.545 175.800 -0.270 0.000 1.073 199 F CA -0.528 57.354 58.000 -0.196 0.000 1.218 199 F CB -0.162 38.615 39.000 -0.373 0.000 1.037 199 F HN -0.183 nan 8.300 nan 0.000 0.594 200 I N -1.323 118.786 120.570 -0.769 0.000 2.976 200 I HA 0.457 4.627 4.170 0.000 0.000 0.328 200 I C -2.107 173.860 176.117 -0.250 0.000 1.396 200 I CA -2.012 59.006 61.300 -0.470 0.000 0.869 200 I CB 0.491 38.135 38.000 -0.593 0.000 2.156 200 I HN -0.248 nan 8.210 nan 0.000 0.595 201 P HA -0.219 nan 4.420 nan 0.000 0.215 201 P C 1.408 178.677 177.300 -0.052 0.000 1.157 201 P CA 1.722 64.771 63.100 -0.085 0.000 0.863 201 P CB 0.097 31.769 31.700 -0.048 0.000 0.787 202 E N 0.424 120.609 120.200 -0.024 0.000 2.160 202 E HA -0.107 4.243 4.350 0.000 0.000 0.195 202 E C 2.015 178.608 176.600 -0.011 0.000 0.991 202 E CA 1.114 57.512 56.400 -0.004 0.000 0.810 202 E CB -1.657 28.056 29.700 0.021 0.000 0.742 202 E HN 0.109 nan 8.360 nan 0.000 0.466 203 V N 1.860 121.756 119.914 -0.029 0.000 2.307 203 V HA -0.221 3.899 4.120 0.000 0.000 0.245 203 V C 2.622 178.701 176.094 -0.026 0.000 1.045 203 V CA 1.708 63.992 62.300 -0.027 0.000 1.024 203 V CB -0.440 31.356 31.823 -0.045 0.000 0.651 203 V HN 0.188 nan 8.190 nan 0.000 0.449 204 I N -0.405 120.139 120.570 -0.044 0.000 2.315 204 I HA -0.171 3.999 4.170 0.000 0.000 0.248 204 I C 2.322 178.427 176.117 -0.019 0.000 1.117 204 I CA 1.003 62.283 61.300 -0.033 0.000 1.404 204 I CB -0.346 37.624 38.000 -0.049 0.000 1.071 204 I HN 0.140 nan 8.210 nan 0.000 0.419 205 V N 0.994 120.896 119.914 -0.020 0.000 2.427 205 V HA -0.258 3.862 4.120 0.000 0.000 0.248 205 V C 2.495 178.588 176.094 -0.001 0.000 1.051 205 V CA 1.751 64.044 62.300 -0.011 0.000 1.048 205 V CB -0.584 31.232 31.823 -0.011 0.000 0.666 205 V HN 0.348 nan 8.190 nan 0.000 0.456 206 K N 0.315 120.716 120.400 0.002 0.000 2.097 206 K HA -0.158 4.162 4.320 0.000 0.000 0.205 206 K C 2.144 178.753 176.600 0.015 0.000 1.050 206 K CA 1.468 57.762 56.287 0.011 0.000 0.938 206 K CB -0.314 32.194 32.500 0.013 0.000 0.718 206 K HN 0.508 nan 8.250 nan 0.000 0.442 207 Q N -0.146 119.662 119.800 0.014 0.000 2.061 207 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 207 Q C 2.260 178.272 176.000 0.021 0.000 0.984 207 Q CA 1.903 57.723 55.803 0.029 0.000 0.846 207 Q CB -0.212 28.546 28.738 0.034 0.000 0.902 207 Q HN 0.299 nan 8.270 nan 0.000 0.421 208 R N 0.563 121.067 120.500 0.006 0.000 2.081 208 R HA -0.177 4.163 4.340 0.000 0.000 0.235 208 R C 1.284 177.585 176.300 0.001 0.000 1.131 208 R CA 1.897 57.995 56.100 -0.003 0.000 0.960 208 R CB 0.013 30.311 30.300 -0.004 0.000 0.856 208 R HN 0.227 nan 8.270 nan 0.000 0.436 209 D N 0.604 121.008 120.400 0.006 0.000 2.117 209 D HA -0.143 4.497 4.640 0.000 0.000 0.198 209 D C 1.997 178.304 176.300 0.012 0.000 0.982 209 D CA 1.033 55.038 54.000 0.008 0.000 0.828 209 D CB -0.192 40.614 40.800 0.011 0.000 0.967 209 D HN 0.253 nan 8.370 nan 0.000 0.464 210 L N 0.349 121.583 121.223 0.019 0.000 2.046 210 L HA -0.142 4.198 4.340 0.000 0.000 0.208 210 L C 2.471 179.355 176.870 0.023 0.000 1.077 210 L CA 0.805 55.660 54.840 0.026 0.000 0.747 210 L CB -0.316 41.765 42.059 0.036 0.000 0.896 210 L HN 0.039 nan 8.230 nan 0.000 0.432 211 I N -0.216 120.364 120.570 0.016 0.000 2.226 211 I HA -0.322 3.848 4.170 0.000 0.000 0.245 211 I C 2.606 178.717 176.117 -0.009 0.000 1.100 211 I CA 1.368 62.666 61.300 -0.004 0.000 1.374 211 I CB -0.235 37.739 38.000 -0.044 0.000 1.057 211 I HN 0.218 nan 8.210 nan 0.000 0.413 212 K N 0.654 121.051 120.400 -0.006 0.000 2.211 212 K HA -0.171 4.149 4.320 0.000 0.000 0.203 212 K C 1.882 178.483 176.600 0.001 0.000 1.050 212 K CA 1.130 57.414 56.287 -0.005 0.000 0.945 212 K CB 0.101 32.600 32.500 -0.002 0.000 0.732 212 K HN 0.380 nan 8.250 nan 0.000 0.451 213 Q N -1.276 118.527 119.800 0.006 0.000 2.403 213 Q HA 0.098 4.438 4.340 0.000 0.000 0.203 213 Q C 0.675 176.682 176.000 0.011 0.000 0.932 213 Q CA 0.490 56.298 55.803 0.009 0.000 0.945 213 Q CB 0.856 29.602 28.738 0.013 0.000 1.045 213 Q HN 0.528 nan 8.270 nan 0.000 0.511 214 G N 1.702 110.509 108.800 0.011 0.000 2.159 214 G HA2 -0.290 3.670 3.960 0.000 0.000 0.256 214 G HA3 -0.290 3.670 3.960 0.000 0.000 0.256 214 G C 0.052 174.968 174.900 0.026 0.000 0.977 214 G CA -0.083 45.025 45.100 0.014 0.000 0.652 214 G HN 0.235 nan 8.290 nan 0.000 0.531 215 K N 0.953 121.371 120.400 0.030 0.000 2.518 215 K HA 0.480 4.800 4.320 0.000 0.000 0.244 215 K C 1.814 178.452 176.600 0.063 0.000 1.232 215 K CA -0.540 55.770 56.287 0.039 0.000 1.189 215 K CB 0.070 32.590 32.500 0.033 0.000 1.737 215 K HN 0.317 nan 8.250 nan 0.000 0.333 216 L N 0.379 121.652 121.223 0.083 0.000 2.046 216 L HA -0.218 4.122 4.340 0.000 0.000 0.208 216 L C 1.490 178.445 176.870 0.141 0.000 1.077 216 L CA 1.173 56.113 54.840 0.168 0.000 0.747 216 L CB -0.292 41.877 42.059 0.183 0.000 0.896 216 L HN 0.488 nan 8.230 nan 0.000 0.432 217 D N 0.439 120.878 120.400 0.066 0.000 2.133 217 D HA -0.201 4.439 4.640 0.000 0.000 0.195 217 D C 1.727 178.021 176.300 -0.010 0.000 0.997 217 D CA 1.477 55.483 54.000 0.010 0.000 0.840 217 D CB -0.188 40.618 40.800 0.010 0.000 0.947 217 D HN 0.343 nan 8.370 nan 0.000 0.452 218 D N 0.272 120.681 120.400 0.016 0.000 2.144 218 D HA -0.062 4.578 4.640 0.000 0.000 0.200 218 D C 2.016 178.321 176.300 0.008 0.000 0.978 218 D CA 1.115 55.121 54.000 0.010 0.000 0.833 218 D CB -0.296 40.519 40.800 0.024 0.000 0.961 218 D HN 0.154 nan 8.370 nan 0.000 0.470 219 A N 0.632 123.482 122.820 0.049 0.000 1.898 219 A HA -0.094 4.226 4.320 0.000 0.000 0.216 219 A C 2.090 179.654 177.584 -0.033 0.000 1.181 219 A CA 0.775 52.863 52.037 0.084 0.000 0.620 219 A CB -0.610 18.519 19.000 0.214 0.000 0.819 219 A HN 0.223 nan 8.150 nan 0.000 0.442 220 L N -0.234 120.855 121.223 -0.223 0.000 2.093 220 L HA -0.070 4.270 4.340 0.000 0.000 0.208 220 L C 2.337 179.023 176.870 -0.307 0.000 1.085 220 L CA 2.249 56.715 54.840 -0.623 0.000 0.755 220 L CB -0.674 40.962 42.059 -0.705 0.000 0.904 220 L HN 0.399 nan 8.230 nan 0.000 0.435 221 R N -0.328 120.075 120.500 -0.161 0.000 2.081 221 R HA -0.117 4.223 4.340 0.000 0.000 0.235 221 R C 2.139 178.397 176.300 -0.070 0.000 1.131 221 R CA 1.848 57.892 56.100 -0.093 0.000 0.960 221 R CB -0.834 29.436 30.300 -0.050 0.000 0.856 221 R HN 0.475 nan 8.270 nan 0.000 0.436 222 L N 0.084 121.272 121.223 -0.057 0.000 2.141 222 L HA -0.134 4.206 4.340 0.000 0.000 0.209 222 L C 2.486 179.335 176.870 -0.036 0.000 1.094 222 L CA 1.358 56.180 54.840 -0.029 0.000 0.763 222 L CB -0.443 41.609 42.059 -0.010 0.000 0.908 222 L HN 0.285 nan 8.230 nan 0.000 0.437 223 Q N 0.267 120.015 119.800 -0.088 0.000 2.084 223 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 223 Q C 2.074 178.038 176.000 -0.060 0.000 0.978 223 Q CA 1.510 57.258 55.803 -0.092 0.000 0.844 223 Q CB 0.014 28.629 28.738 -0.206 0.000 0.898 223 Q HN 0.374 nan 8.270 nan 0.000 0.426 224 E N 0.240 120.393 120.200 -0.079 0.000 2.070 224 E HA -0.215 4.135 4.350 0.000 0.000 0.197 224 E C 2.137 178.742 176.600 0.009 0.000 1.004 224 E CA 1.412 57.790 56.400 -0.036 0.000 0.805 224 E CB -0.516 29.160 29.700 -0.041 0.000 0.744 224 E HN 0.431 nan 8.360 nan 0.000 0.451 225 L N 0.611 121.842 121.223 0.013 0.000 2.017 225 L HA -0.167 4.173 4.340 0.000 0.000 0.208 225 L C 2.724 179.646 176.870 0.086 0.000 1.073 225 L CA 0.931 55.799 54.840 0.047 0.000 0.745 225 L CB -0.473 41.610 42.059 0.040 0.000 0.894 225 L HN 0.079 nan 8.230 nan 0.000 0.432 226 I N 0.231 120.853 120.570 0.086 0.000 2.208 226 I HA -0.318 3.852 4.170 0.000 0.000 0.245 226 I C 2.096 178.323 176.117 0.184 0.000 1.097 226 I CA 1.353 62.749 61.300 0.161 0.000 1.363 226 I CB -0.402 37.659 38.000 0.102 0.000 1.051 226 I HN 0.378 nan 8.210 nan 0.000 0.413 227 N N 0.754 119.512 118.700 0.097 0.000 2.244 227 N HA -0.112 4.628 4.740 0.000 0.000 0.183 227 N C 1.821 177.398 175.510 0.113 0.000 1.016 227 N CA 0.980 54.083 53.050 0.088 0.000 0.866 227 N CB -0.266 38.252 38.487 0.051 0.000 0.980 227 N HN 0.315 nan 8.380 nan 0.000 0.430 228 R N 0.223 120.787 120.500 0.106 0.000 2.092 228 R HA 0.070 4.410 4.340 0.000 0.000 0.231 228 R C 2.064 178.448 176.300 0.141 0.000 1.119 228 R CA 0.556 56.718 56.100 0.104 0.000 0.970 228 R CB -0.338 30.010 30.300 0.080 0.000 0.864 228 R HN 0.223 nan 8.270 nan 0.000 0.440 229 L N 0.223 121.557 121.223 0.184 0.000 2.017 229 L HA -0.178 4.162 4.340 0.000 0.000 0.208 229 L C 2.668 179.713 176.870 0.291 0.000 1.073 229 L CA 1.291 56.261 54.840 0.216 0.000 0.745 229 L CB -0.573 41.637 42.059 0.251 0.000 0.894 229 L HN 0.242 nan 8.230 nan 0.000 0.432 230 A N -0.123 122.933 122.820 0.394 0.000 1.917 230 A HA -0.284 4.036 4.320 0.000 0.000 0.219 230 A C 1.894 179.619 177.584 0.235 0.000 1.182 230 A CA 2.224 54.487 52.037 0.377 0.000 0.633 230 A CB -0.638 18.481 19.000 0.197 0.000 0.819 230 A HN 0.418 nan 8.150 nan 0.000 0.448 231 D N -0.036 120.466 120.400 0.171 0.000 2.123 231 D HA -0.131 4.509 4.640 0.000 0.000 0.196 231 D C 1.883 178.268 176.300 0.141 0.000 0.992 231 D CA 1.347 55.425 54.000 0.129 0.000 0.833 231 D CB -0.370 40.489 40.800 0.098 0.000 0.954 231 D HN 0.561 nan 8.370 nan 0.000 0.455 232 I N 0.231 120.898 120.570 0.161 0.000 2.252 232 I HA -0.237 3.933 4.170 0.000 0.000 0.245 232 I C 2.112 178.394 176.117 0.275 0.000 1.102 232 I CA 0.472 61.888 61.300 0.193 0.000 1.385 232 I CB -0.077 38.023 38.000 0.165 0.000 1.064 232 I HN -0.036 nan 8.210 nan 0.000 0.414 233 L N 0.296 121.660 121.223 0.235 0.000 2.083 233 L HA -0.184 4.156 4.340 0.000 0.000 0.209 233 L C 2.504 179.535 176.870 0.268 0.000 1.083 233 L CA 1.540 56.531 54.840 0.251 0.000 0.752 233 L CB -0.860 41.314 42.059 0.192 0.000 0.899 233 L HN 0.069 nan 8.230 nan 0.000 0.433 234 R N 0.396 121.018 120.500 0.204 0.000 2.134 234 R HA -0.215 4.125 4.340 0.000 0.000 0.248 234 R C 2.172 178.529 176.300 0.096 0.000 1.143 234 R CA 1.530 57.716 56.100 0.143 0.000 0.957 234 R CB -0.589 29.773 30.300 0.104 0.000 0.867 234 R HN 0.361 nan 8.270 nan 0.000 0.441 235 K N -1.328 119.096 120.400 0.040 0.000 2.152 235 K HA -0.167 4.153 4.320 0.000 0.000 0.206 235 K C 1.737 178.204 176.600 -0.222 0.000 1.048 235 K CA 1.608 57.810 56.287 -0.142 0.000 0.933 235 K CB -0.141 32.172 32.500 -0.312 0.000 0.721 235 K HN 0.336 nan 8.250 nan 0.000 0.447 236 Y N -0.002 120.323 120.300 0.041 0.000 2.500 236 Y HA 0.181 4.731 4.550 0.000 0.000 0.270 236 Y C 0.839 176.773 175.900 0.057 0.000 1.134 236 Y CA 0.220 58.343 58.100 0.039 0.000 1.293 236 Y CB 0.902 39.379 38.460 0.028 0.000 1.063 236 Y HN 0.128 nan 8.280 nan 0.000 0.534 237 G N 0.318 109.241 108.800 0.205 0.000 3.383 237 G HA2 -0.218 3.742 3.960 0.000 0.000 0.685 237 G HA3 -0.218 3.742 3.960 0.000 0.000 0.685 237 G C 0.586 175.605 174.900 0.197 0.000 1.104 237 G CA 0.128 45.333 45.100 0.176 0.000 0.957 237 G HN 0.201 nan 8.290 nan 0.000 0.461 238 S N 1.526 117.346 115.700 0.199 0.000 2.365 238 S HA -0.132 4.338 4.470 0.000 0.000 0.225 238 S C 2.531 177.264 174.600 0.220 0.000 1.039 238 S CA 1.969 60.303 58.200 0.224 0.000 1.033 238 S CB -0.246 63.110 63.200 0.259 0.000 0.887 238 S HN 0.661 nan 8.310 nan 0.000 0.447 239 I N 0.920 121.629 120.570 0.232 0.000 2.202 239 I HA -0.130 4.040 4.170 0.000 0.000 0.242 239 I C 2.607 178.919 176.117 0.325 0.000 1.091 239 I CA 1.238 62.703 61.300 0.274 0.000 1.368 239 I CB -0.533 37.635 38.000 0.280 0.000 1.058 239 I HN 0.295 nan 8.210 nan 0.000 0.410 240 S N 1.013 116.858 115.700 0.242 0.000 2.370 240 S HA -0.184 4.286 4.470 0.000 0.000 0.226 240 S C 2.255 176.962 174.600 0.178 0.000 1.033 240 S CA 1.371 59.687 58.200 0.193 0.000 1.011 240 S CB -0.415 62.865 63.200 0.134 0.000 0.852 240 S HN 0.550 nan 8.310 nan 0.000 0.457 241 A N 1.350 124.236 122.820 0.111 0.000 1.972 241 A HA -0.014 4.306 4.320 0.000 0.000 0.219 241 A C 2.045 179.551 177.584 -0.131 0.000 1.169 241 A CA 1.017 53.032 52.037 -0.036 0.000 0.635 241 A CB -0.696 18.256 19.000 -0.080 0.000 0.810 241 A HN 0.487 nan 8.150 nan 0.000 0.446 242 I N -1.766 118.769 120.570 -0.059 0.000 2.208 242 I HA -0.310 3.860 4.170 0.000 0.000 0.245 242 I C 2.298 178.342 176.117 -0.122 0.000 1.097 242 I CA 1.459 62.661 61.300 -0.163 0.000 1.363 242 I CB -0.416 37.599 38.000 0.025 0.000 1.051 242 I HN 0.408 nan 8.210 nan 0.000 0.413 243 Y N 0.078 120.325 120.300 -0.089 0.000 2.165 243 Y HA -0.224 4.327 4.550 0.000 0.000 0.286 243 Y C 2.522 178.337 175.900 -0.142 0.000 1.155 243 Y CA 1.370 59.412 58.100 -0.096 0.000 1.164 243 Y CB -0.836 37.601 38.460 -0.039 0.000 0.978 243 Y HN -0.069 nan 8.280 nan 0.000 0.513 244 V N -0.176 119.748 119.914 0.017 0.000 2.453 244 V HA -0.256 3.864 4.120 0.000 0.000 0.247 244 V C 2.169 178.191 176.094 -0.120 0.000 1.048 244 V CA 1.484 63.748 62.300 -0.060 0.000 1.049 244 V CB -0.639 31.136 31.823 -0.079 0.000 0.672 244 V HN 0.383 nan 8.190 nan 0.000 0.457 245 L N -0.633 120.450 121.223 -0.233 0.000 2.156 245 L HA -0.078 4.262 4.340 0.000 0.000 0.208 245 L C 2.442 179.261 176.870 -0.085 0.000 1.095 245 L CA 0.673 55.354 54.840 -0.266 0.000 0.770 245 L CB -0.587 40.902 42.059 -0.949 0.000 0.914 245 L HN 0.195 nan 8.230 nan 0.000 0.439 246 V N 0.379 120.212 119.914 -0.134 0.000 2.343 246 V HA -0.288 3.833 4.120 0.000 0.000 0.247 246 V C 2.385 178.360 176.094 -0.199 0.000 1.051 246 V CA 2.004 64.236 62.300 -0.114 0.000 1.036 246 V CB -0.627 31.059 31.823 -0.229 0.000 0.654 246 V HN 0.514 nan 8.190 nan 0.000 0.451 247 N N -0.037 118.558 118.700 -0.176 0.000 2.058 247 N HA -0.174 4.567 4.740 0.000 0.000 0.191 247 N C 1.894 177.338 175.510 -0.111 0.000 1.037 247 N CA 1.510 54.456 53.050 -0.174 0.000 0.848 247 N CB -0.197 38.222 38.487 -0.114 0.000 1.021 247 N HN 0.425 nan 8.380 nan 0.000 0.422 248 E N -0.202 119.971 120.200 -0.045 0.000 2.035 248 E HA -0.188 4.163 4.350 0.000 0.000 0.204 248 E C 1.972 178.532 176.600 -0.067 0.000 1.025 248 E CA 1.249 57.621 56.400 -0.046 0.000 0.835 248 E CB -0.483 29.230 29.700 0.020 0.000 0.764 248 E HN 0.403 nan 8.360 nan 0.000 0.457 249 F N 0.601 120.500 119.950 -0.085 0.000 2.206 249 F HA -0.086 4.442 4.527 0.000 0.000 0.298 249 F C 2.557 178.317 175.800 -0.068 0.000 1.090 249 F CA 0.850 58.829 58.000 -0.036 0.000 1.323 249 F CB 0.017 39.054 39.000 0.061 0.000 1.028 249 F HN -0.009 nan 8.300 nan 0.000 0.492 250 Q N -0.896 118.909 119.800 0.009 0.000 2.378 250 Q HA 0.284 4.624 4.340 0.000 0.000 0.216 250 Q C 1.886 177.763 176.000 -0.205 0.000 0.892 250 Q CA 0.883 56.607 55.803 -0.132 0.000 0.931 250 Q CB 0.484 29.042 28.738 -0.301 0.000 1.086 250 Q HN 0.463 nan 8.270 nan 0.000 0.528 251 G N 1.226 109.895 108.800 -0.219 0.000 2.176 251 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 251 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 251 G C -0.171 174.716 174.900 -0.021 0.000 0.979 251 G CA 0.571 45.618 45.100 -0.088 0.000 0.641 251 G HN 0.379 nan 8.290 nan 0.000 0.530 252 Y N -0.730 119.584 120.300 0.023 0.000 2.570 252 Y HA 0.791 5.341 4.550 0.000 0.000 0.345 252 Y C -0.506 175.382 175.900 -0.020 0.000 1.014 252 Y CA -2.373 55.731 58.100 0.007 0.000 1.063 252 Y CB 1.126 39.598 38.460 0.020 0.000 1.272 252 Y HN -0.015 nan 8.280 nan 0.000 0.477 253 D N 1.312 121.804 120.400 0.154 0.000 2.295 253 D HA 0.274 4.914 4.640 0.000 0.000 0.248 253 D C 0.328 176.670 176.300 0.070 0.000 1.154 253 D CA -0.377 53.646 54.000 0.039 0.000 0.857 253 D CB 1.749 42.552 40.800 0.005 0.000 1.117 253 D HN 0.651 nan 8.370 nan 0.000 0.468 254 V N 1.960 121.869 119.914 -0.008 0.000 3.121 254 V HA 0.561 4.681 4.120 0.000 0.000 0.344 254 V C 1.165 177.278 176.094 0.032 0.000 1.390 254 V CA 0.384 62.673 62.300 -0.019 0.000 1.177 254 V CB -0.415 31.297 31.823 -0.183 0.000 1.163 254 V HN 0.741 nan 8.190 nan 0.000 0.484 255 G N 0.903 109.637 108.800 -0.110 0.000 2.527 255 G HA2 -0.260 3.700 3.960 0.000 0.000 0.268 255 G HA3 -0.260 3.700 3.960 0.000 0.000 0.268 255 G C -0.500 174.097 174.900 -0.505 0.000 1.175 255 G CA 0.579 45.482 45.100 -0.328 0.000 0.962 255 G HN 0.756 nan 8.290 nan 0.000 0.560 256 Y N 1.002 121.372 120.300 0.115 0.000 2.581 256 Y HA 0.656 5.207 4.550 0.000 0.000 0.345 256 Y C -1.849 173.721 175.900 -0.549 0.000 1.036 256 Y CA -1.503 56.457 58.100 -0.233 0.000 1.042 256 Y CB 2.047 40.437 38.460 -0.116 0.000 1.289 256 Y HN 0.563 nan 8.280 nan 0.000 0.471 257 P HA 0.200 nan 4.420 nan 0.000 0.277 257 P C -1.034 176.022 177.300 -0.407 0.000 1.276 257 P CA -0.504 62.237 63.100 -0.598 0.000 0.788 257 P CB 1.223 32.620 31.700 -0.505 0.000 1.114 258 R N 0.531 120.670 120.500 -0.601 0.000 2.393 258 R HA 0.453 4.794 4.340 0.000 0.000 0.315 258 R C -2.400 173.583 176.300 -0.527 0.000 0.952 258 R CA -2.339 53.349 56.100 -0.687 0.000 0.842 258 R CB 0.750 30.338 30.300 -1.186 0.000 1.163 258 R HN 0.287 nan 8.270 nan 0.000 0.450 259 P HA -0.034 nan 4.420 nan 0.000 0.264 259 P C -1.886 175.083 177.300 -0.552 0.000 1.179 259 P CA -0.677 61.887 63.100 -0.895 0.000 0.763 259 P CB 0.384 31.487 31.700 -0.996 0.000 0.806 260 P HA -0.028 nan 4.420 nan 0.000 0.231 260 P C 0.174 177.257 177.300 -0.361 0.000 1.158 260 P CA 1.032 63.855 63.100 -0.462 0.000 0.763 260 P CB 0.141 31.775 31.700 -0.110 0.000 0.805 261 I N 1.019 121.396 120.570 -0.322 0.000 2.243 261 I HA 0.168 4.338 4.170 0.000 0.000 0.297 261 I C 0.527 176.521 176.117 -0.204 0.000 1.161 261 I CA -1.491 59.728 61.300 -0.135 0.000 1.298 261 I CB -1.802 36.159 38.000 -0.064 0.000 1.475 261 I HN -0.231 nan 8.210 nan 0.000 0.561 262 F N 6.774 126.697 119.950 -0.045 0.000 2.529 262 F HA 0.226 4.753 4.527 0.000 0.000 0.365 262 F C -1.513 174.257 175.800 -0.050 0.000 1.102 262 F CA -1.401 56.565 58.000 -0.057 0.000 1.271 262 F CB -0.088 38.889 39.000 -0.037 0.000 1.120 262 F HN 0.285 nan 8.300 nan 0.000 0.579 263 P HA 0.085 nan 4.420 nan 0.000 0.272 263 P C -0.738 176.633 177.300 0.119 0.000 1.223 263 P CA -0.400 62.745 63.100 0.075 0.000 0.784 263 P CB 0.533 32.266 31.700 0.055 0.000 0.923 264 L N 1.720 123.011 121.223 0.114 0.000 2.426 264 L HA 0.194 4.534 4.340 0.000 0.000 0.271 264 L C 1.377 178.301 176.870 0.090 0.000 1.169 264 L CA 0.664 55.570 54.840 0.111 0.000 0.836 264 L CB -0.505 41.611 42.059 0.095 0.000 1.112 264 L HN 0.477 nan 8.230 nan 0.000 0.465 265 T N -1.894 112.702 114.554 0.071 0.000 2.766 265 T HA 0.110 4.460 4.350 0.000 0.000 0.295 265 T C 0.780 175.512 174.700 0.053 0.000 1.024 265 T CA -0.647 61.481 62.100 0.047 0.000 1.018 265 T CB 0.524 69.408 68.868 0.026 0.000 1.002 265 T HN 0.532 nan 8.240 nan 0.000 0.532 266 D N 0.448 120.874 120.400 0.042 0.000 2.144 266 D HA -0.053 4.587 4.640 0.000 0.000 0.199 266 D C 1.999 178.318 176.300 0.033 0.000 0.984 266 D CA 1.192 55.215 54.000 0.040 0.000 0.834 266 D CB -0.213 40.607 40.800 0.033 0.000 0.955 266 D HN 0.685 nan 8.370 nan 0.000 0.465 267 E N 0.817 121.037 120.200 0.034 0.000 2.047 267 E HA -0.118 4.232 4.350 0.000 0.000 0.191 267 E C 2.021 178.658 176.600 0.062 0.000 0.987 267 E CA 0.829 57.252 56.400 0.038 0.000 0.799 267 E CB -0.159 29.559 29.700 0.031 0.000 0.752 267 E HN 0.403 nan 8.360 nan 0.000 0.449 268 E N 0.333 120.584 120.200 0.085 0.000 2.077 268 E HA -0.179 4.171 4.350 0.000 0.000 0.193 268 E C 2.050 178.697 176.600 0.079 0.000 0.989 268 E CA 1.027 57.523 56.400 0.161 0.000 0.800 268 E CB -0.192 29.625 29.700 0.195 0.000 0.746 268 E HN 0.273 nan 8.360 nan 0.000 0.452 269 A N 1.017 123.849 122.820 0.020 0.000 1.902 269 A HA -0.176 4.144 4.320 0.000 0.000 0.217 269 A C 2.152 179.699 177.584 -0.062 0.000 1.181 269 A CA 1.074 53.082 52.037 -0.049 0.000 0.623 269 A CB -0.519 18.474 19.000 -0.010 0.000 0.818 269 A HN 0.188 nan 8.150 nan 0.000 0.443 270 L N -0.356 120.857 121.223 -0.016 0.000 2.093 270 L HA -0.077 4.263 4.340 0.000 0.000 0.208 270 L C 2.741 179.605 176.870 -0.009 0.000 1.085 270 L CA 2.177 57.009 54.840 -0.014 0.000 0.755 270 L CB -0.490 41.571 42.059 0.003 0.000 0.904 270 L HN 0.406 nan 8.230 nan 0.000 0.435 271 S N -1.093 114.623 115.700 0.027 0.000 2.368 271 S HA -0.168 4.302 4.470 0.000 0.000 0.224 271 S C 2.029 176.648 174.600 0.030 0.000 1.029 271 S CA 1.412 59.658 58.200 0.077 0.000 0.988 271 S CB -0.420 62.886 63.200 0.178 0.000 0.838 271 S HN 0.379 nan 8.310 nan 0.000 0.462 272 L N 1.780 122.897 121.223 -0.176 0.000 2.017 272 L HA -0.008 4.332 4.340 0.000 0.000 0.208 272 L C 2.210 178.957 176.870 -0.204 0.000 1.073 272 L CA 2.002 56.562 54.840 -0.467 0.000 0.745 272 L CB -0.782 40.783 42.059 -0.823 0.000 0.894 272 L HN 0.213 nan 8.230 nan 0.000 0.432 273 K N -0.831 119.483 120.400 -0.143 0.000 2.103 273 K HA -0.161 4.159 4.320 0.000 0.000 0.207 273 K C 2.198 178.770 176.600 -0.047 0.000 1.048 273 K CA 1.653 57.889 56.287 -0.085 0.000 0.930 273 K CB -0.207 32.248 32.500 -0.075 0.000 0.716 273 K HN 0.350 nan 8.250 nan 0.000 0.444 274 R N 0.676 121.159 120.500 -0.028 0.000 2.092 274 R HA -0.119 4.221 4.340 0.000 0.000 0.231 274 R C 2.270 178.576 176.300 0.010 0.000 1.119 274 R CA 1.205 57.302 56.100 -0.006 0.000 0.970 274 R CB -0.078 30.226 30.300 0.008 0.000 0.864 274 R HN 0.306 nan 8.270 nan 0.000 0.440 275 E N 1.229 121.443 120.200 0.023 0.000 2.106 275 E HA -0.149 4.201 4.350 0.000 0.000 0.192 275 E C 1.866 178.492 176.600 0.044 0.000 0.984 275 E CA 1.081 57.512 56.400 0.051 0.000 0.806 275 E CB 0.058 29.821 29.700 0.106 0.000 0.750 275 E HN 0.451 nan 8.360 nan 0.000 0.458 276 I N -1.913 118.672 120.570 0.025 0.000 3.578 276 I HA 0.079 4.249 4.170 0.000 0.000 0.295 276 I C 1.906 178.055 176.117 0.054 0.000 1.280 276 I CA 0.330 61.660 61.300 0.050 0.000 1.347 276 I CB 0.018 38.052 38.000 0.056 0.000 1.051 276 I HN -0.061 nan 8.210 nan 0.000 0.460 277 E N 2.904 123.116 120.200 0.019 0.000 2.070 277 E HA -0.154 4.196 4.350 0.000 0.000 0.197 277 E C -0.485 176.121 176.600 0.009 0.000 1.004 277 E CA 2.282 58.680 56.400 -0.003 0.000 0.805 277 E CB -1.345 28.343 29.700 -0.020 0.000 0.744 277 E HN 0.370 nan 8.360 nan 0.000 0.451 278 P HA -0.140 nan 4.420 nan 0.000 0.215 278 P C 1.297 178.617 177.300 0.033 0.000 1.153 278 P CA 1.231 64.344 63.100 0.020 0.000 0.853 278 P CB -0.070 31.644 31.700 0.024 0.000 0.788 279 L N -0.591 120.664 121.223 0.054 0.000 2.141 279 L HA -0.136 4.204 4.340 0.000 0.000 0.209 279 L C 2.578 179.506 176.870 0.096 0.000 1.094 279 L CA 1.395 56.279 54.840 0.074 0.000 0.763 279 L CB -0.683 41.433 42.059 0.096 0.000 0.908 279 L HN -0.038 nan 8.230 nan 0.000 0.437 280 K N 0.431 120.895 120.400 0.107 0.000 2.097 280 K HA -0.174 4.146 4.320 0.000 0.000 0.206 280 K C 2.262 178.877 176.600 0.026 0.000 1.049 280 K CA 1.189 57.543 56.287 0.111 0.000 0.933 280 K CB 0.092 32.589 32.500 -0.006 0.000 0.717 280 K HN 0.234 nan 8.250 nan 0.000 0.442 281 R N 0.471 120.972 120.500 0.001 0.000 2.066 281 R HA -0.076 4.264 4.340 0.000 0.000 0.232 281 R C 2.301 178.594 176.300 -0.012 0.000 1.131 281 R CA 1.613 57.703 56.100 -0.017 0.000 0.955 281 R CB -0.118 30.173 30.300 -0.014 0.000 0.851 281 R HN 0.131 nan 8.270 nan 0.000 0.432 282 K N 0.443 120.846 120.400 0.006 0.000 2.147 282 K HA -0.081 4.239 4.320 0.000 0.000 0.205 282 K C 2.040 178.637 176.600 -0.004 0.000 1.049 282 K CA 1.094 57.382 56.287 0.002 0.000 0.936 282 K CB -0.064 32.445 32.500 0.014 0.000 0.722 282 K HN 0.166 nan 8.250 nan 0.000 0.446 283 I N 1.222 121.804 120.570 0.021 0.000 2.163 283 I HA -0.276 3.894 4.170 0.000 0.000 0.240 283 I C 2.068 178.173 176.117 -0.020 0.000 1.081 283 I CA 1.373 62.691 61.300 0.029 0.000 1.353 283 I CB -0.137 37.929 38.000 0.111 0.000 1.054 283 I HN 0.194 nan 8.210 nan 0.000 0.407 284 Q N 0.036 119.818 119.800 -0.030 0.000 2.541 284 Q HA -0.199 4.141 4.340 0.000 0.000 0.215 284 Q C 1.736 177.599 176.000 -0.229 0.000 0.977 284 Q CA 0.699 56.447 55.803 -0.093 0.000 0.934 284 Q CB 0.036 28.733 28.738 -0.069 0.000 0.988 284 Q HN 0.520 nan 8.270 nan 0.000 0.521 285 E N 0.460 120.539 120.200 -0.202 0.000 2.166 285 E HA -0.038 4.312 4.350 0.000 0.000 0.192 285 E C 1.427 177.828 176.600 -0.332 0.000 0.967 285 E CA 0.178 56.420 56.400 -0.263 0.000 0.840 285 E CB 0.324 29.971 29.700 -0.088 0.000 0.795 285 E HN 0.300 nan 8.360 nan 0.000 0.470 286 L N 0.701 121.815 121.223 -0.181 0.000 2.567 286 L HA 0.152 4.492 4.340 0.000 0.000 0.225 286 L C -0.087 176.729 176.870 -0.090 0.000 1.119 286 L CA -0.052 54.732 54.840 -0.093 0.000 0.871 286 L CB 1.268 43.306 42.059 -0.034 0.000 1.036 286 L HN -0.061 nan 8.230 nan 0.000 0.459 287 V N -0.823 118.993 119.914 -0.164 0.000 2.465 287 V HA 0.215 4.335 4.120 0.000 0.000 0.263 287 V C -0.327 175.704 176.094 -0.105 0.000 0.981 287 V CA -0.756 61.499 62.300 -0.074 0.000 0.838 287 V CB 0.294 32.103 31.823 -0.024 0.000 1.068 287 V HN 0.183 nan 8.190 nan 0.000 0.458 288 H N 0.000 119.082 119.070 0.019 0.000 2.539 288 H HA 0.000 4.556 4.556 0.000 0.000 0.296 288 H CA 0.000 56.057 56.048 0.016 0.000 1.023 288 H CB 0.000 29.769 29.762 0.011 0.000 1.292 288 H HN 0.000 nan 8.280 nan 0.000 0.496