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 3juu_1_B DATA FIRST_RESID 23 DATA SEQUENCE EAPHFKPGED PRQPHQEWKL IENMSDEFEG KKIDEKKWQI SGQGWIGRAP DATA SEQUENCE GLFLAENISL NNGSLQITTT MLPEPIVKNN KTYTHGGGYV GSRNGMTYGY DATA SEQUENCE YECEMKANKT FMSSTFWLIN EGKDRLGcDK RTTELDIQES VGQITNDADW DATA SEQUENCE MKYFDQTMNS NTHSRNIPEG cEYEKGSSKG KAELGGKAYE DFHVYGVWWK DATA SEQUENCE SKDEIIFFLD GKMQSKVTPP ADFDIEMYLR MVVETYDWNP VPKDGGMTGS DATA SEQUENCE KEDRTTTYNW VRSWQLVDS 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.658 176.600 0.097 0.000 1.382 23 E CA 0.000 56.475 56.400 0.124 0.000 0.976 23 E CB 0.000 29.713 29.700 0.022 0.000 0.812 24 A N 0.382 123.102 122.820 -0.166 0.000 2.610 24 A HA 0.747 5.068 4.320 0.002 0.000 0.291 24 A C -2.944 173.998 177.584 -1.071 0.000 1.086 24 A CA -1.131 50.485 52.037 -0.702 0.000 0.677 24 A CB 1.268 20.069 19.000 -0.331 0.000 1.278 24 A HN 0.215 nan 8.150 nan 0.000 0.414 25 P HA 0.149 nan 4.420 nan 0.000 0.271 25 P C -0.677 176.038 177.300 -0.975 0.000 1.233 25 P CA 0.041 62.295 63.100 -1.410 0.000 0.789 25 P CB 0.157 30.539 31.700 -2.197 0.000 0.951 26 H N 1.536 120.158 119.070 -0.745 0.000 3.086 26 H HA 0.137 4.694 4.556 0.002 0.000 0.265 26 H C -0.539 174.364 175.328 -0.709 0.000 1.092 26 H CA 0.623 56.394 56.048 -0.462 0.000 1.487 26 H CB -0.480 29.242 29.762 -0.068 0.000 1.514 26 H HN 0.279 nan 8.280 nan 0.000 0.497 27 F N 2.424 122.252 119.950 -0.203 0.000 2.551 27 F HA 0.249 4.777 4.527 0.002 0.000 0.316 27 F C 0.361 176.126 175.800 -0.058 0.000 1.089 27 F CA -1.133 56.791 58.000 -0.126 0.000 0.915 27 F CB 1.273 40.136 39.000 -0.228 0.000 1.186 27 F HN 0.222 nan 8.300 nan 0.000 0.456 28 K N 1.883 122.421 120.400 0.230 0.000 2.138 28 K HA 0.339 4.661 4.320 0.002 0.000 0.251 28 K C -2.481 174.184 176.600 0.108 0.000 1.015 28 K CA -2.012 54.356 56.287 0.135 0.000 0.917 28 K CB 0.179 32.763 32.500 0.140 0.000 1.021 28 K HN 0.214 nan 8.250 nan 0.000 0.485 29 P HA -0.063 nan 4.420 nan 0.000 0.261 29 P C 0.542 177.865 177.300 0.038 0.000 1.173 29 P CA 1.258 64.380 63.100 0.036 0.000 0.760 29 P CB 0.220 31.935 31.700 0.025 0.000 0.783 30 G N 2.954 111.760 108.800 0.011 0.000 2.179 30 G HA2 -0.256 3.705 3.960 0.002 0.000 0.260 30 G HA3 -0.256 3.705 3.960 0.002 0.000 0.260 30 G C 0.911 175.818 174.900 0.011 0.000 0.977 30 G CA -0.050 45.053 45.100 0.004 0.000 0.641 30 G HN 0.537 nan 8.290 nan 0.000 0.533 31 E N 0.186 120.404 120.200 0.031 0.000 2.389 31 E HA 0.057 4.408 4.350 0.002 0.000 0.199 31 E C 0.540 177.012 176.600 -0.213 0.000 0.978 31 E CA -0.047 56.409 56.400 0.094 0.000 0.912 31 E CB 0.162 30.051 29.700 0.316 0.000 0.907 31 E HN 0.504 nan 8.360 nan 0.000 0.494 32 D N 2.973 123.073 120.400 -0.500 0.000 2.412 32 D HA -0.029 4.613 4.640 0.002 0.000 0.257 32 D C -1.520 174.357 176.300 -0.706 0.000 1.217 32 D CA -1.302 51.992 54.000 -1.178 0.000 0.897 32 D CB 1.146 41.589 40.800 -0.595 0.000 1.132 32 D HN -0.051 nan 8.370 nan 0.000 0.493 33 P HA 0.024 nan 4.420 nan 0.000 0.249 33 P C 0.447 177.500 177.300 -0.411 0.000 1.241 33 P CA -0.170 62.679 63.100 -0.419 0.000 0.781 33 P CB 0.276 31.723 31.700 -0.422 0.000 1.088 34 R N 0.431 120.667 120.500 -0.440 0.000 2.715 34 R HA -0.038 4.304 4.340 0.002 0.000 0.266 34 R C 0.744 176.885 176.300 -0.265 0.000 0.981 34 R CA 0.825 56.664 56.100 -0.435 0.000 1.105 34 R CB 0.164 30.252 30.300 -0.354 0.000 0.953 34 R HN 0.223 nan 8.270 nan 0.000 0.432 35 Q N 1.009 120.669 119.800 -0.233 0.000 2.378 35 Q HA 0.454 4.795 4.340 0.002 0.000 0.276 35 Q C -2.239 173.657 176.000 -0.172 0.000 1.083 35 Q CA -2.022 53.682 55.803 -0.165 0.000 0.856 35 Q CB 1.581 30.240 28.738 -0.132 0.000 1.383 35 Q HN 0.418 nan 8.270 nan 0.000 0.458 36 P HA 0.136 nan 4.420 nan 0.000 0.274 36 P C -0.716 176.554 177.300 -0.049 0.000 1.246 36 P CA 0.297 63.323 63.100 -0.122 0.000 0.795 36 P CB 0.349 31.969 31.700 -0.134 0.000 1.006 37 H N -3.427 115.589 119.070 -0.090 0.000 3.642 37 H HA -0.168 4.390 4.556 0.002 0.000 0.185 37 H C -0.140 175.123 175.328 -0.109 0.000 0.992 37 H CA 0.296 56.294 56.048 -0.083 0.000 1.216 37 H CB -1.261 28.460 29.762 -0.067 0.000 1.055 37 H HN 0.541 nan 8.280 nan 0.000 0.351 38 Q N 0.947 120.718 119.800 -0.048 0.000 2.345 38 Q HA 0.468 4.809 4.340 0.002 0.000 0.268 38 Q C -0.230 175.623 176.000 -0.245 0.000 1.054 38 Q CA -0.656 55.044 55.803 -0.172 0.000 0.835 38 Q CB 2.780 31.363 28.738 -0.260 0.000 1.339 38 Q HN 0.430 nan 8.270 nan 0.000 0.447 39 E N 0.367 120.399 120.200 -0.280 0.000 2.390 39 E HA 0.350 4.702 4.350 0.002 0.000 0.277 39 E C -1.485 174.938 176.600 -0.295 0.000 0.939 39 E CA -0.943 55.300 56.400 -0.262 0.000 0.769 39 E CB 1.002 30.650 29.700 -0.086 0.000 1.251 39 E HN 0.416 nan 8.360 nan 0.000 0.450 40 W N 1.993 123.254 121.300 -0.066 0.000 2.266 40 W HA 0.328 4.990 4.660 0.002 0.000 0.317 40 W C 0.405 177.049 176.519 0.208 0.000 1.310 40 W CA -0.345 57.005 57.345 0.007 0.000 1.207 40 W CB 0.966 30.273 29.460 -0.256 0.000 1.199 40 W HN 0.320 nan 8.180 nan 0.000 0.544 41 K N 4.070 124.795 120.400 0.543 0.000 2.413 41 K HA 0.368 4.689 4.320 0.002 0.000 0.257 41 K C -0.964 175.851 176.600 0.358 0.000 0.946 41 K CA -1.097 55.417 56.287 0.379 0.000 0.823 41 K CB 1.153 33.765 32.500 0.187 0.000 1.109 41 K HN 0.451 nan 8.250 nan 0.000 0.427 42 L N 5.503 126.785 121.223 0.100 0.000 2.490 42 L HA 0.171 4.512 4.340 0.002 0.000 0.274 42 L C -0.562 176.174 176.870 -0.223 0.000 1.201 42 L CA 0.623 55.210 54.840 -0.422 0.000 0.869 42 L CB 0.311 42.003 42.059 -0.612 0.000 1.123 42 L HN 0.570 nan 8.230 nan 0.000 0.484 43 I N 5.827 126.244 120.570 -0.256 0.000 2.287 43 I HA 0.132 4.304 4.170 0.002 0.000 0.290 43 I C 1.022 177.031 176.117 -0.179 0.000 1.069 43 I CA -0.311 60.904 61.300 -0.142 0.000 1.237 43 I CB 0.657 38.605 38.000 -0.087 0.000 1.418 43 I HN 0.676 nan 8.210 nan 0.000 0.481 44 E N 4.058 124.166 120.200 -0.153 0.000 2.153 44 E HA -0.199 4.152 4.350 0.002 0.000 0.194 44 E C 1.338 177.842 176.600 -0.159 0.000 0.988 44 E CA 1.192 57.498 56.400 -0.158 0.000 0.811 44 E CB -0.119 29.510 29.700 -0.119 0.000 0.746 44 E HN 0.743 nan 8.360 nan 0.000 0.466 45 N N -0.242 118.368 118.700 -0.150 0.000 2.398 45 N HA -0.045 4.696 4.740 0.002 0.000 0.188 45 N C 1.005 176.356 175.510 -0.264 0.000 1.122 45 N CA 0.302 53.236 53.050 -0.193 0.000 0.866 45 N CB -0.039 38.355 38.487 -0.155 0.000 0.970 45 N HN 0.117 nan 8.380 nan 0.000 0.462 46 M N -0.596 118.891 119.600 -0.188 0.000 2.603 46 M HA 0.280 4.761 4.480 0.002 0.000 0.380 46 M C -0.747 175.556 176.300 0.004 0.000 1.158 46 M CA -0.166 55.050 55.300 -0.140 0.000 0.921 46 M CB 0.670 33.284 32.600 0.023 0.000 1.417 46 M HN -0.077 nan 8.290 nan 0.000 0.523 47 S N 0.194 115.856 115.700 -0.063 0.000 2.570 47 S HA 0.669 5.141 4.470 0.002 0.000 0.286 47 S C -1.154 173.429 174.600 -0.028 0.000 1.099 47 S CA -0.759 57.425 58.200 -0.027 0.000 0.913 47 S CB 2.562 65.631 63.200 -0.217 0.000 1.085 47 S HN 0.218 nan 8.310 nan 0.000 0.480 48 D N 0.269 120.611 120.400 -0.097 0.000 2.878 48 D HA 0.208 4.849 4.640 0.002 0.000 0.211 48 D C -0.433 175.544 176.300 -0.537 0.000 1.271 48 D CA -0.304 53.472 54.000 -0.373 0.000 0.845 48 D CB 1.617 42.072 40.800 -0.576 0.000 1.679 48 D HN 0.357 nan 8.370 nan 0.000 0.536 49 E N 1.837 121.849 120.200 -0.312 0.000 2.474 49 E HA 0.081 4.433 4.350 0.002 0.000 0.194 49 E C 0.240 176.870 176.600 0.051 0.000 1.041 49 E CA -0.003 56.352 56.400 -0.074 0.000 0.874 49 E CB 0.191 29.883 29.700 -0.014 0.000 0.914 49 E HN 0.501 nan 8.360 nan 0.000 0.498 50 F N 0.644 120.657 119.950 0.106 0.000 3.080 50 F HA -0.204 4.325 4.527 0.002 0.000 0.292 50 F C 1.100 176.934 175.800 0.057 0.000 0.891 50 F CA 0.334 58.375 58.000 0.067 0.000 1.086 50 F CB -1.928 37.091 39.000 0.031 0.000 1.095 50 F HN 0.053 nan 8.300 nan 0.000 0.633 51 E N -0.165 120.129 120.200 0.156 0.000 2.435 51 E HA 0.106 4.457 4.350 0.002 0.000 0.195 51 E C 1.978 178.637 176.600 0.099 0.000 1.029 51 E CA 0.720 57.187 56.400 0.111 0.000 0.865 51 E CB -0.015 29.726 29.700 0.067 0.000 0.833 51 E HN 0.536 nan 8.360 nan 0.000 0.510 52 G N 1.364 110.232 108.800 0.113 0.000 2.661 52 G HA2 -0.126 3.836 3.960 0.002 0.000 0.272 52 G HA3 -0.126 3.836 3.960 0.002 0.000 0.272 52 G C 0.795 175.743 174.900 0.080 0.000 1.296 52 G CA -0.257 44.898 45.100 0.092 0.000 0.998 52 G HN 0.042 nan 8.290 nan 0.000 0.553 53 K N -0.616 119.823 120.400 0.064 0.000 2.186 53 K HA 0.079 4.401 4.320 0.002 0.000 0.202 53 K C 0.562 177.195 176.600 0.055 0.000 1.052 53 K CA 0.946 57.264 56.287 0.052 0.000 0.965 53 K CB 0.099 32.624 32.500 0.040 0.000 0.746 53 K HN 0.262 nan 8.250 nan 0.000 0.457 54 K N 0.657 121.098 120.400 0.067 0.000 2.477 54 K HA 0.284 4.606 4.320 0.002 0.000 0.255 54 K C -0.790 175.874 176.600 0.106 0.000 0.952 54 K CA -0.772 55.556 56.287 0.069 0.000 0.826 54 K CB 2.557 35.091 32.500 0.056 0.000 1.331 54 K HN -0.072 nan 8.250 nan 0.000 0.437 55 I N 1.753 122.386 120.570 0.106 0.000 2.815 55 I HA -0.121 4.050 4.170 0.002 0.000 0.291 55 I C 0.034 176.279 176.117 0.214 0.000 1.209 55 I CA 0.440 61.844 61.300 0.173 0.000 1.431 55 I CB 0.387 38.449 38.000 0.103 0.000 1.351 55 I HN 0.550 nan 8.210 nan 0.000 0.585 56 D N 7.098 127.686 120.400 0.314 0.000 2.344 56 D HA 0.034 4.675 4.640 0.002 0.000 0.253 56 D C 0.452 176.916 176.300 0.273 0.000 1.255 56 D CA 0.238 54.389 54.000 0.250 0.000 0.894 56 D CB 0.670 41.609 40.800 0.231 0.000 1.067 56 D HN 0.537 nan 8.370 nan 0.000 0.492 57 E N 2.346 122.649 120.200 0.172 0.000 2.489 57 E HA -0.002 4.349 4.350 0.002 0.000 0.193 57 E C 1.203 177.850 176.600 0.078 0.000 1.057 57 E CA 0.092 56.581 56.400 0.148 0.000 0.866 57 E CB 0.485 30.254 29.700 0.114 0.000 0.916 57 E HN 0.458 nan 8.360 nan 0.000 0.500 58 K N 0.797 121.222 120.400 0.042 0.000 2.217 58 K HA -0.094 4.228 4.320 0.002 0.000 0.202 58 K C 2.067 178.624 176.600 -0.073 0.000 1.051 58 K CA 0.841 57.124 56.287 -0.008 0.000 0.952 58 K CB 0.157 32.648 32.500 -0.015 0.000 0.736 58 K HN -0.088 nan 8.250 nan 0.000 0.453 59 K N -0.525 119.792 120.400 -0.138 0.000 2.313 59 K HA 0.027 4.349 4.320 0.002 0.000 0.197 59 K C -0.463 175.786 176.600 -0.584 0.000 1.061 59 K CA 0.152 56.181 56.287 -0.431 0.000 0.980 59 K CB 0.470 32.618 32.500 -0.587 0.000 0.888 59 K HN 0.002 nan 8.250 nan 0.000 0.502 60 W N 1.142 122.475 121.300 0.055 0.000 2.761 60 W HA 0.380 5.041 4.660 0.002 0.000 0.340 60 W C -0.807 175.746 176.519 0.057 0.000 1.072 60 W CA -0.986 56.394 57.345 0.058 0.000 1.215 60 W CB 1.435 30.939 29.460 0.074 0.000 1.420 60 W HN -0.114 nan 8.180 nan 0.000 0.519 61 Q N 3.313 123.312 119.800 0.333 0.000 2.307 61 Q HA 0.432 4.774 4.340 0.002 0.000 0.262 61 Q C 0.201 176.366 176.000 0.275 0.000 0.961 61 Q CA -0.284 55.665 55.803 0.244 0.000 0.882 61 Q CB 1.115 29.981 28.738 0.213 0.000 1.264 61 Q HN 0.772 nan 8.270 nan 0.000 0.446 62 I N -0.180 120.500 120.570 0.182 0.000 4.240 62 I HA 0.374 4.546 4.170 0.002 0.000 0.331 62 I C -0.361 175.801 176.117 0.075 0.000 1.381 62 I CA -0.392 60.998 61.300 0.150 0.000 1.136 62 I CB 0.895 38.942 38.000 0.078 0.000 1.137 62 I HN 0.394 nan 8.210 nan 0.000 0.411 63 S N -0.593 115.131 115.700 0.040 0.000 2.596 63 S HA 0.720 5.192 4.470 0.002 0.000 0.270 63 S C 0.511 175.095 174.600 -0.026 0.000 1.155 63 S CA -0.063 58.129 58.200 -0.013 0.000 0.827 63 S CB 1.413 64.611 63.200 -0.004 0.000 1.130 63 S HN 0.905 nan 8.310 nan 0.000 0.467 64 G N 0.605 109.375 108.800 -0.049 0.000 2.179 64 G HA2 -0.260 3.701 3.960 0.002 0.000 0.260 64 G HA3 -0.260 3.701 3.960 0.002 0.000 0.260 64 G C 0.195 175.059 174.900 -0.061 0.000 0.977 64 G CA 0.438 45.513 45.100 -0.042 0.000 0.641 64 G HN 1.280 nan 8.290 nan 0.000 0.533 65 Q N 0.962 120.688 119.800 -0.125 0.000 2.443 65 Q HA 0.481 4.822 4.340 0.002 0.000 0.232 65 Q C 1.535 177.477 176.000 -0.097 0.000 1.026 65 Q CA 0.479 56.183 55.803 -0.166 0.000 0.924 65 Q CB 0.474 28.902 28.738 -0.515 0.000 1.256 65 Q HN 0.652 nan 8.270 nan 0.000 0.519 66 G N 0.488 109.277 108.800 -0.020 0.000 2.422 66 G HA2 -0.212 3.750 3.960 0.002 0.000 0.218 66 G HA3 -0.212 3.750 3.960 0.002 0.000 0.218 66 G C -0.158 174.840 174.900 0.164 0.000 1.146 66 G CA 0.155 45.288 45.100 0.056 0.000 0.769 66 G HN 0.697 nan 8.290 nan 0.000 0.547 67 W N 2.159 123.434 121.300 -0.042 0.000 2.316 67 W HA 0.521 5.183 4.660 0.002 0.000 0.308 67 W C 1.072 177.635 176.519 0.074 0.000 1.106 67 W CA -2.190 55.200 57.345 0.075 0.000 1.262 67 W CB 0.486 30.105 29.460 0.266 0.000 1.233 67 W HN 0.153 nan 8.180 nan 0.000 0.447 68 I N 4.140 124.710 120.570 0.001 0.000 3.578 68 I HA 0.530 4.701 4.170 0.002 0.000 0.295 68 I C 0.808 176.413 176.117 -0.854 0.000 1.280 68 I CA 0.561 61.698 61.300 -0.273 0.000 1.347 68 I CB -0.473 37.382 38.000 -0.242 0.000 1.051 68 I HN 0.528 nan 8.210 nan 0.000 0.460 69 G N 1.802 109.776 108.800 -1.376 0.000 2.453 69 G HA2 -0.038 3.923 3.960 0.002 0.000 0.665 69 G HA3 -0.038 3.923 3.960 0.002 0.000 0.665 69 G C -1.091 173.536 174.900 -0.455 0.000 1.411 69 G CA -0.903 43.081 45.100 -1.859 0.000 0.889 69 G HN 0.430 nan 8.290 nan 0.000 0.651 70 R N 1.207 121.576 120.500 -0.219 0.000 2.216 70 R HA 0.620 4.961 4.340 0.002 0.000 0.332 70 R C 0.932 177.203 176.300 -0.048 0.000 1.056 70 R CA 0.178 56.367 56.100 0.148 0.000 0.901 70 R CB 0.498 30.968 30.300 0.283 0.000 1.039 70 R HN 1.479 nan 8.270 nan 0.000 0.456 71 A N 6.126 128.815 122.820 -0.218 0.000 2.565 71 A HA 0.119 4.440 4.320 0.002 0.000 0.237 71 A C -1.676 175.747 177.584 -0.268 0.000 1.053 71 A CA -0.875 50.794 52.037 -0.614 0.000 0.755 71 A CB 0.105 18.652 19.000 -0.754 0.000 0.980 71 A HN 0.769 nan 8.150 nan 0.000 0.506 72 P HA 0.148 nan 4.420 nan 0.000 0.263 72 P C 0.375 177.696 177.300 0.035 0.000 1.448 72 P CA 0.457 63.427 63.100 -0.216 0.000 0.983 72 P CB 0.206 31.876 31.700 -0.051 0.000 1.481 73 G N 1.010 109.823 108.800 0.022 0.000 2.347 73 G HA2 0.459 4.420 3.960 0.002 0.000 0.314 73 G HA3 0.459 4.420 3.960 0.002 0.000 0.314 73 G C -1.165 173.715 174.900 -0.032 0.000 1.126 73 G CA -0.266 44.864 45.100 0.050 0.000 0.929 73 G HN 0.170 nan 8.290 nan 0.000 0.441 74 L N 3.214 124.422 121.223 -0.025 0.000 2.282 74 L HA 0.635 4.977 4.340 0.002 0.000 0.288 74 L C -0.817 175.905 176.870 -0.246 0.000 1.033 74 L CA -0.950 53.663 54.840 -0.379 0.000 0.807 74 L CB 0.599 42.409 42.059 -0.415 0.000 1.209 74 L HN 0.359 nan 8.230 nan 0.000 0.423 75 F N 5.971 125.769 119.950 -0.253 0.000 2.502 75 F HA 0.282 4.810 4.527 0.002 0.000 0.371 75 F C 0.132 175.843 175.800 -0.148 0.000 1.083 75 F CA -0.396 57.490 58.000 -0.190 0.000 1.174 75 F CB -0.071 38.800 39.000 -0.214 0.000 1.096 75 F HN 0.224 nan 8.300 nan 0.000 0.545 76 L N 3.727 125.012 121.223 0.103 0.000 2.282 76 L HA 0.428 4.770 4.340 0.002 0.000 0.288 76 L C 1.203 178.087 176.870 0.023 0.000 1.033 76 L CA -0.722 54.134 54.840 0.027 0.000 0.807 76 L CB 1.619 43.682 42.059 0.008 0.000 1.209 76 L HN 0.768 nan 8.230 nan 0.000 0.423 77 A N 1.977 124.803 122.820 0.010 0.000 2.019 77 A HA -0.103 4.218 4.320 0.002 0.000 0.219 77 A C 1.812 179.396 177.584 0.000 0.000 1.164 77 A CA 1.083 53.124 52.037 0.008 0.000 0.644 77 A CB -0.188 18.818 19.000 0.009 0.000 0.805 77 A HN 0.806 nan 8.150 nan 0.000 0.449 78 E N 0.477 120.676 120.200 -0.002 0.000 2.333 78 E HA -0.114 4.237 4.350 0.002 0.000 0.198 78 E C 0.532 177.127 176.600 -0.008 0.000 1.007 78 E CA 0.559 56.956 56.400 -0.005 0.000 0.845 78 E CB -0.244 29.452 29.700 -0.007 0.000 0.766 78 E HN 0.529 nan 8.360 nan 0.000 0.507 79 N N 0.338 119.033 118.700 -0.007 0.000 2.322 79 N HA 0.029 4.771 4.740 0.002 0.000 0.194 79 N C -0.059 175.434 175.510 -0.029 0.000 1.126 79 N CA 0.174 53.217 53.050 -0.012 0.000 0.845 79 N CB 0.473 38.960 38.487 -0.000 0.000 0.976 79 N HN 0.065 nan 8.380 nan 0.000 0.475 80 I N 0.771 121.319 120.570 -0.036 0.000 2.359 80 I HA 0.302 4.473 4.170 0.002 0.000 0.294 80 I C 0.571 176.657 176.117 -0.053 0.000 0.987 80 I CA -0.696 60.565 61.300 -0.065 0.000 1.225 80 I CB 0.864 38.821 38.000 -0.072 0.000 1.366 80 I HN -0.092 nan 8.210 nan 0.000 0.466 81 S N 6.438 122.097 115.700 -0.070 0.000 2.596 81 S HA 0.770 5.242 4.470 0.002 0.000 0.270 81 S C -1.412 173.150 174.600 -0.063 0.000 1.155 81 S CA -0.823 57.350 58.200 -0.045 0.000 0.827 81 S CB 2.134 65.320 63.200 -0.024 0.000 1.130 81 S HN 0.217 nan 8.310 nan 0.000 0.467 82 L N 2.491 123.700 121.223 -0.023 0.000 2.329 82 L HA 0.769 5.110 4.340 0.002 0.000 0.279 82 L C -0.405 176.476 176.870 0.018 0.000 1.014 82 L CA -0.083 54.755 54.840 -0.003 0.000 0.814 82 L CB 1.433 43.525 42.059 0.054 0.000 1.257 82 L HN 0.968 nan 8.230 nan 0.000 0.424 83 N N 2.042 120.757 118.700 0.025 0.000 2.446 83 N HA 0.339 5.080 4.740 0.002 0.000 0.272 83 N C -0.729 174.809 175.510 0.047 0.000 1.127 83 N CA -0.359 52.711 53.050 0.034 0.000 0.896 83 N CB 1.237 39.737 38.487 0.023 0.000 1.658 83 N HN 0.462 nan 8.380 nan 0.000 0.483 84 N N 1.899 120.628 118.700 0.048 0.000 2.735 84 N HA -0.155 4.586 4.740 0.002 0.000 0.248 84 N C 0.316 175.863 175.510 0.060 0.000 1.083 84 N CA 1.548 54.627 53.050 0.049 0.000 0.703 84 N CB -1.269 37.245 38.487 0.045 0.000 1.005 84 N HN 1.133 nan 8.380 nan 0.000 0.550 85 G N -0.991 107.859 108.800 0.083 0.000 2.198 85 G HA2 -0.276 3.686 3.960 0.002 0.000 0.260 85 G HA3 -0.276 3.686 3.960 0.002 0.000 0.260 85 G C 0.066 175.066 174.900 0.167 0.000 1.025 85 G CA 1.116 46.287 45.100 0.119 0.000 0.769 85 G HN 1.429 nan 8.290 nan 0.000 0.507 86 S N -1.732 114.053 115.700 0.142 0.000 2.618 86 S HA 0.797 5.269 4.470 0.002 0.000 0.277 86 S C -0.720 173.857 174.600 -0.038 0.000 1.138 86 S CA -0.745 57.529 58.200 0.122 0.000 0.844 86 S CB 2.533 65.779 63.200 0.076 0.000 1.127 86 S HN 1.580 nan 8.310 nan 0.000 0.474 87 L N 1.264 122.282 121.223 -0.342 0.000 2.292 87 L HA 0.570 4.911 4.340 0.002 0.000 0.284 87 L C -0.601 176.143 176.870 -0.210 0.000 1.065 87 L CA 0.188 54.669 54.840 -0.598 0.000 0.806 87 L CB 0.960 42.111 42.059 -1.514 0.000 1.175 87 L HN 0.820 nan 8.230 nan 0.000 0.431 88 Q N 5.917 125.629 119.800 -0.147 0.000 2.331 88 Q HA 0.560 4.901 4.340 0.002 0.000 0.267 88 Q C -1.263 174.699 176.000 -0.063 0.000 1.006 88 Q CA -0.399 55.368 55.803 -0.059 0.000 0.818 88 Q CB 2.436 31.150 28.738 -0.041 0.000 1.276 88 Q HN 0.649 nan 8.270 nan 0.000 0.450 89 I N 2.271 122.831 120.570 -0.016 0.000 2.355 89 I HA 0.344 4.515 4.170 0.002 0.000 0.288 89 I C -0.298 175.806 176.117 -0.022 0.000 0.999 89 I CA -0.408 60.877 61.300 -0.024 0.000 1.163 89 I CB 1.843 39.848 38.000 0.008 0.000 1.316 89 I HN 0.473 nan 8.210 nan 0.000 0.454 90 T N 3.091 117.630 114.554 -0.024 0.000 2.925 90 T HA 0.482 4.834 4.350 0.002 0.000 0.285 90 T C 0.143 174.834 174.700 -0.014 0.000 1.021 90 T CA -0.656 61.431 62.100 -0.022 0.000 1.042 90 T CB 1.730 70.587 68.868 -0.019 0.000 1.037 90 T HN 0.656 nan 8.240 nan 0.000 0.481 91 T N -0.314 114.231 114.554 -0.015 0.000 2.902 91 T HA 0.775 5.127 4.350 0.002 0.000 0.283 91 T C -0.105 174.607 174.700 0.020 0.000 1.009 91 T CA -0.769 61.330 62.100 -0.000 0.000 1.051 91 T CB 1.271 70.127 68.868 -0.021 0.000 0.999 91 T HN 0.779 nan 8.240 nan 0.000 0.474 92 T N -0.152 114.424 114.554 0.036 0.000 2.864 92 T HA 0.656 5.007 4.350 0.002 0.000 0.299 92 T C -0.626 174.067 174.700 -0.012 0.000 1.166 92 T CA -1.088 61.020 62.100 0.014 0.000 1.007 92 T CB 1.611 70.475 68.868 -0.006 0.000 1.219 92 T HN 0.698 nan 8.240 nan 0.000 0.506 93 M N 1.998 121.548 119.600 -0.083 0.000 2.216 93 M HA 0.538 5.019 4.480 0.002 0.000 0.356 93 M C -0.809 175.413 176.300 -0.131 0.000 1.205 93 M CA -1.092 54.077 55.300 -0.219 0.000 1.122 93 M CB 0.139 32.612 32.600 -0.212 0.000 1.571 93 M HN 0.640 nan 8.290 nan 0.000 0.464 94 L N 6.589 127.736 121.223 -0.127 0.000 2.464 94 L HA 0.277 4.618 4.340 0.002 0.000 0.264 94 L C -1.129 175.706 176.870 -0.059 0.000 1.199 94 L CA -1.474 53.329 54.840 -0.063 0.000 0.818 94 L CB -0.042 42.000 42.059 -0.028 0.000 1.102 94 L HN 0.655 nan 8.230 nan 0.000 0.473 95 P HA -0.057 nan 4.420 nan 0.000 0.220 95 P C -0.140 177.142 177.300 -0.030 0.000 1.148 95 P CA 1.329 64.409 63.100 -0.034 0.000 0.803 95 P CB 0.405 32.089 31.700 -0.026 0.000 0.782 96 E N -1.165 119.021 120.200 -0.024 0.000 2.372 96 E HA 0.358 4.709 4.350 0.002 0.000 0.279 96 E C -2.901 173.696 176.600 -0.005 0.000 0.946 96 E CA -2.458 53.932 56.400 -0.016 0.000 0.769 96 E CB 1.312 31.005 29.700 -0.011 0.000 1.230 96 E HN -0.098 nan 8.360 nan 0.000 0.442 97 P HA 0.123 nan 4.420 nan 0.000 0.265 97 P C -0.474 176.846 177.300 0.034 0.000 1.193 97 P CA 0.203 63.317 63.100 0.023 0.000 0.765 97 P CB 0.188 31.895 31.700 0.013 0.000 0.823 98 I N -0.558 120.054 120.570 0.070 0.000 2.994 98 I HA 0.607 4.779 4.170 0.002 0.000 0.306 98 I C -1.128 175.062 176.117 0.122 0.000 1.195 98 I CA -1.256 60.084 61.300 0.066 0.000 1.001 98 I CB 2.207 40.230 38.000 0.040 0.000 1.244 98 I HN -0.086 nan 8.210 nan 0.000 0.437 99 V N 3.138 123.108 119.914 0.092 0.000 2.384 99 V HA 0.574 4.696 4.120 0.002 0.000 0.287 99 V C -0.124 176.040 176.094 0.117 0.000 1.020 99 V CA -0.514 61.857 62.300 0.117 0.000 0.850 99 V CB 1.202 33.060 31.823 0.059 0.000 0.987 99 V HN 0.693 nan 8.190 nan 0.000 0.436 100 K N 3.396 123.917 120.400 0.203 0.000 2.422 100 K HA 0.461 4.782 4.320 0.002 0.000 0.251 100 K C -0.355 176.342 176.600 0.162 0.000 0.933 100 K CA -0.958 55.395 56.287 0.109 0.000 0.798 100 K CB 1.678 34.151 32.500 -0.044 0.000 1.238 100 K HN 0.606 nan 8.250 nan 0.000 0.428 101 N N 2.742 121.494 118.700 0.087 0.000 2.716 101 N HA -0.241 4.500 4.740 0.002 0.000 0.250 101 N C -0.553 175.009 175.510 0.086 0.000 1.033 101 N CA 0.824 53.926 53.050 0.086 0.000 0.727 101 N CB -1.238 37.306 38.487 0.096 0.000 0.950 101 N HN 0.914 nan 8.380 nan 0.000 0.541 102 N N -2.159 116.581 118.700 0.067 0.000 2.741 102 N HA -0.202 4.540 4.740 0.002 0.000 0.251 102 N C -0.910 174.617 175.510 0.029 0.000 1.112 102 N CA 1.247 54.323 53.050 0.042 0.000 0.750 102 N CB -0.175 38.328 38.487 0.028 0.000 1.119 102 N HN 0.429 nan 8.380 nan 0.000 0.561 103 K N 0.238 120.669 120.400 0.051 0.000 2.435 103 K HA 0.420 4.742 4.320 0.002 0.000 0.251 103 K C -0.229 176.316 176.600 -0.091 0.000 0.954 103 K CA -0.354 55.896 56.287 -0.061 0.000 0.820 103 K CB 1.678 34.090 32.500 -0.146 0.000 1.292 103 K HN -0.160 nan 8.250 nan 0.000 0.436 104 T N 2.095 116.531 114.554 -0.195 0.000 2.799 104 T HA 0.460 4.811 4.350 0.002 0.000 0.286 104 T C -0.716 173.797 174.700 -0.311 0.000 0.973 104 T CA -0.183 61.844 62.100 -0.121 0.000 1.035 104 T CB 0.103 68.928 68.868 -0.071 0.000 0.932 104 T HN 0.204 nan 8.240 nan 0.000 0.469 105 Y N 1.061 121.351 120.300 -0.016 0.000 2.429 105 Y HA 0.437 4.989 4.550 0.003 0.000 0.342 105 Y C 1.536 177.443 175.900 0.013 0.000 1.004 105 Y CA -0.762 57.330 58.100 -0.012 0.000 1.075 105 Y CB 2.055 40.485 38.460 -0.050 0.000 1.214 105 Y HN 0.766 nan 8.280 nan 0.000 0.455 106 T N -3.324 111.349 114.554 0.198 0.000 2.993 106 T HA 0.288 4.639 4.350 0.002 0.000 0.260 106 T C -0.285 174.439 174.700 0.040 0.000 0.939 106 T CA 0.089 62.266 62.100 0.128 0.000 0.886 106 T CB -0.049 68.921 68.868 0.171 0.000 1.209 106 T HN 0.534 nan 8.240 nan 0.000 0.518 107 H N 0.108 119.229 119.070 0.085 0.000 2.747 107 H HA 0.719 5.277 4.556 0.003 0.000 0.371 107 H C 0.000 175.352 175.328 0.040 0.000 1.161 107 H CA -0.371 55.722 56.048 0.074 0.000 1.167 107 H CB 1.824 31.661 29.762 0.124 0.000 1.732 107 H HN 0.370 nan 8.280 nan 0.000 0.544 108 G N 0.153 109.024 108.800 0.118 0.000 2.417 108 G HA2 0.529 4.490 3.960 0.002 0.000 0.320 108 G HA3 0.529 4.490 3.960 0.002 0.000 0.320 108 G C -0.048 174.890 174.900 0.063 0.000 1.204 108 G CA -0.090 45.044 45.100 0.058 0.000 0.923 108 G HN 0.737 nan 8.290 nan 0.000 0.466 109 G N 0.134 108.986 108.800 0.085 0.000 3.135 109 G HA2 0.865 4.827 3.960 0.002 0.000 0.159 109 G HA3 0.865 4.827 3.960 0.002 0.000 0.159 109 G C -0.166 174.833 174.900 0.164 0.000 1.244 109 G CA -0.456 44.714 45.100 0.116 0.000 0.965 109 G HN 1.287 nan 8.290 nan 0.000 0.599 110 G N -2.148 106.738 108.800 0.143 0.000 2.703 110 G HA2 0.523 4.485 3.960 0.002 0.000 0.294 110 G HA3 0.523 4.485 3.960 0.002 0.000 0.294 110 G C -2.373 172.305 174.900 -0.370 0.000 1.451 110 G CA -0.500 44.586 45.100 -0.023 0.000 0.869 110 G HN 0.827 nan 8.290 nan 0.000 0.516 111 Y N 0.914 120.869 120.300 -0.576 0.000 2.406 111 Y HA 0.681 5.232 4.550 0.002 0.000 0.340 111 Y C -1.196 174.488 175.900 -0.360 0.000 0.975 111 Y CA -0.909 56.758 58.100 -0.722 0.000 1.056 111 Y CB 2.343 40.178 38.460 -1.043 0.000 1.210 111 Y HN 0.479 nan 8.280 nan 0.000 0.448 112 V N 5.310 124.868 119.914 -0.593 0.000 2.569 112 V HA 0.741 4.863 4.120 0.002 0.000 0.301 112 V C -0.215 175.575 176.094 -0.507 0.000 1.044 112 V CA -0.422 61.653 62.300 -0.374 0.000 0.874 112 V CB 1.551 33.097 31.823 -0.462 0.000 1.002 112 V HN 0.996 nan 8.190 nan 0.000 0.424 113 G N 2.075 110.798 108.800 -0.127 0.000 2.566 113 G HA2 0.608 4.569 3.960 0.002 0.000 0.311 113 G HA3 0.608 4.569 3.960 0.002 0.000 0.311 113 G C -0.250 174.844 174.900 0.324 0.000 1.322 113 G CA -0.431 44.637 45.100 -0.053 0.000 0.969 113 G HN 0.875 nan 8.290 nan 0.000 0.490 114 S N 1.510 117.393 115.700 0.306 0.000 2.549 114 S HA 0.200 4.671 4.470 0.002 0.000 0.279 114 S C 1.148 175.819 174.600 0.118 0.000 1.321 114 S CA -0.518 57.733 58.200 0.086 0.000 1.054 114 S CB 1.758 64.926 63.200 -0.053 0.000 0.899 114 S HN 0.652 nan 8.310 nan 0.000 0.497 115 R N 1.716 122.208 120.500 -0.013 0.000 2.193 115 R HA 0.133 4.475 4.340 0.002 0.000 0.213 115 R C 0.143 176.536 176.300 0.156 0.000 1.055 115 R CA 0.552 56.682 56.100 0.050 0.000 0.995 115 R CB -0.061 30.228 30.300 -0.018 0.000 0.893 115 R HN 0.648 nan 8.270 nan 0.000 0.459 116 N N -0.081 118.664 118.700 0.075 0.000 2.384 116 N HA 0.339 5.081 4.740 0.002 0.000 0.301 116 N C -0.397 175.046 175.510 -0.112 0.000 1.133 116 N CA -0.160 52.920 53.050 0.051 0.000 0.853 116 N CB 2.192 40.638 38.487 -0.070 0.000 1.241 116 N HN 0.051 nan 8.380 nan 0.000 0.502 117 G N -0.247 108.308 108.800 -0.408 0.000 2.816 117 G HA2 0.742 4.704 3.960 0.002 0.000 0.288 117 G HA3 0.742 4.704 3.960 0.002 0.000 0.288 117 G C -1.213 173.476 174.900 -0.352 0.000 1.334 117 G CA -0.193 44.409 45.100 -0.829 0.000 0.978 117 G HN 0.413 nan 8.290 nan 0.000 0.493 118 M N -0.626 118.827 119.600 -0.245 0.000 2.682 118 M HA 0.612 5.093 4.480 0.002 0.000 0.272 118 M C -1.238 174.980 176.300 -0.137 0.000 1.232 118 M CA -0.464 54.782 55.300 -0.091 0.000 0.849 118 M CB 1.749 34.408 32.600 0.099 0.000 1.695 118 M HN 0.479 nan 8.290 nan 0.000 0.481 119 T N 2.854 117.205 114.554 -0.339 0.000 2.807 119 T HA 0.795 5.146 4.350 0.002 0.000 0.279 119 T C -1.651 172.351 174.700 -1.162 0.000 0.993 119 T CA -0.049 61.499 62.100 -0.921 0.000 0.970 119 T CB 0.393 68.773 68.868 -0.814 0.000 0.950 119 T HN 0.604 nan 8.240 nan 0.000 0.441 120 Y N 0.217 119.404 120.300 -1.854 0.000 2.501 120 Y HA 0.124 4.675 4.550 0.002 0.000 0.028 120 Y C 0.804 176.637 175.900 -0.110 0.000 1.696 120 Y CA 0.476 57.870 58.100 -1.177 0.000 1.423 120 Y CB -1.402 36.726 38.460 -0.552 0.000 2.068 120 Y HN 1.406 nan 8.280 nan 0.000 0.253 121 G N -0.990 108.109 108.800 0.499 0.000 2.334 121 G HA2 0.339 4.301 3.960 0.002 0.000 0.315 121 G HA3 0.339 4.301 3.960 0.002 0.000 0.315 121 G C -2.375 172.972 174.900 0.744 0.000 1.284 121 G CA -0.627 44.807 45.100 0.557 0.000 0.985 121 G HN 1.387 nan 8.290 nan 0.000 0.504 122 Y N 0.418 120.868 120.300 0.250 0.000 2.328 122 Y HA 0.763 5.314 4.550 0.002 0.000 0.336 122 Y C -1.029 174.846 175.900 -0.041 0.000 0.960 122 Y CA -1.019 57.203 58.100 0.203 0.000 1.134 122 Y CB 1.461 39.744 38.460 -0.294 0.000 1.166 122 Y HN 0.565 nan 8.280 nan 0.000 0.464 123 Y N 4.378 124.613 120.300 -0.109 0.000 2.361 123 Y HA 0.451 5.002 4.550 0.002 0.000 0.337 123 Y C -0.706 175.345 175.900 0.251 0.000 0.965 123 Y CA -0.878 57.347 58.100 0.208 0.000 1.091 123 Y CB 1.782 40.370 38.460 0.213 0.000 1.182 123 Y HN 0.586 nan 8.280 nan 0.000 0.450 124 E N 1.609 122.198 120.200 0.648 0.000 2.383 124 E HA 0.793 5.145 4.350 0.002 0.000 0.275 124 E C -1.404 175.446 176.600 0.417 0.000 0.918 124 E CA -1.152 55.611 56.400 0.606 0.000 0.764 124 E CB 1.999 32.033 29.700 0.558 0.000 1.252 124 E HN 0.588 nan 8.360 nan 0.000 0.449 125 C N -0.454 118.784 119.300 -0.105 0.000 3.090 125 C HA 0.736 5.197 4.460 0.002 0.000 0.305 125 C C -0.652 173.872 174.990 -0.776 0.000 1.292 125 C CA -0.790 57.899 59.018 -0.549 0.000 1.482 125 C CB 1.273 28.392 27.740 -1.034 0.000 1.897 125 C HN 1.031 nan 8.230 nan 0.000 0.469 126 E N 2.391 121.853 120.200 -1.230 0.000 2.092 126 E HA 0.602 4.953 4.350 0.002 0.000 0.271 126 E C -1.045 175.357 176.600 -0.329 0.000 0.919 126 E CA -0.303 55.526 56.400 -0.951 0.000 0.760 126 E CB 0.925 29.720 29.700 -1.507 0.000 1.106 126 E HN 0.831 nan 8.360 nan 0.000 0.408 127 M N 4.440 124.026 119.600 -0.023 0.000 2.501 127 M HA 0.381 4.863 4.480 0.002 0.000 0.293 127 M C -1.846 174.417 176.300 -0.061 0.000 1.192 127 M CA -0.824 54.442 55.300 -0.057 0.000 0.886 127 M CB 2.065 34.518 32.600 -0.245 0.000 1.710 127 M HN 0.400 nan 8.290 nan 0.000 0.457 128 K N 2.879 123.013 120.400 -0.444 0.000 2.358 128 K HA 0.716 5.037 4.320 0.002 0.000 0.260 128 K C -0.918 175.466 176.600 -0.360 0.000 0.956 128 K CA -0.421 55.495 56.287 -0.618 0.000 0.834 128 K CB 1.770 33.452 32.500 -1.364 0.000 1.102 128 K HN 0.794 nan 8.250 nan 0.000 0.431 129 A N 3.325 126.046 122.820 -0.165 0.000 2.386 129 A HA 0.141 4.462 4.320 0.002 0.000 0.248 129 A C -0.196 177.364 177.584 -0.040 0.000 1.082 129 A CA -0.414 51.572 52.037 -0.084 0.000 0.789 129 A CB -0.089 18.926 19.000 0.026 0.000 1.025 129 A HN 0.991 nan 8.150 nan 0.000 0.490 130 N N 0.220 118.891 118.700 -0.048 0.000 2.371 130 N HA 0.124 4.865 4.740 0.002 0.000 0.243 130 N C -0.127 175.373 175.510 -0.016 0.000 1.287 130 N CA -0.010 53.012 53.050 -0.046 0.000 0.911 130 N CB 0.532 38.977 38.487 -0.070 0.000 1.142 130 N HN 0.600 nan 8.380 nan 0.000 0.451 131 K N -0.231 120.087 120.400 -0.136 0.000 2.811 131 K HA 0.085 4.407 4.320 0.002 0.000 0.217 131 K C -0.456 176.022 176.600 -0.204 0.000 1.115 131 K CA -0.383 55.677 56.287 -0.378 0.000 1.179 131 K CB -0.474 31.631 32.500 -0.657 0.000 0.994 131 K HN 0.832 nan 8.250 nan 0.000 0.464 132 T N -3.062 111.445 114.554 -0.078 0.000 2.919 132 T HA 0.227 4.578 4.350 0.002 0.000 0.282 132 T C 0.987 175.711 174.700 0.040 0.000 1.020 132 T CA -0.922 61.178 62.100 -0.000 0.000 0.994 132 T CB 0.434 69.289 68.868 -0.021 0.000 1.180 132 T HN 0.190 nan 8.240 nan 0.000 0.566 133 F N -0.205 119.709 119.950 -0.061 0.000 2.604 133 F HA 0.381 4.909 4.527 0.002 0.000 0.298 133 F C 0.838 176.580 175.800 -0.097 0.000 1.131 133 F CA -0.548 57.407 58.000 -0.075 0.000 1.457 133 F CB -0.732 38.198 39.000 -0.116 0.000 1.095 133 F HN 0.228 nan 8.300 nan 0.000 0.574 134 M N 1.251 120.356 119.600 -0.824 0.000 2.227 134 M HA 0.222 4.704 4.480 0.002 0.000 0.316 134 M C 0.806 176.917 176.300 -0.315 0.000 1.144 134 M CA -0.583 54.269 55.300 -0.747 0.000 1.121 134 M CB 1.261 33.423 32.600 -0.730 0.000 1.440 134 M HN 0.260 nan 8.290 nan 0.000 0.473 135 S N 0.294 115.804 115.700 -0.316 0.000 2.645 135 S HA 0.499 4.971 4.470 0.002 0.000 0.266 135 S C -0.405 174.197 174.600 0.004 0.000 1.258 135 S CA -0.748 57.400 58.200 -0.086 0.000 0.990 135 S CB 1.123 64.152 63.200 -0.285 0.000 0.967 135 S HN 0.597 nan 8.310 nan 0.000 0.556 136 S N 1.022 116.787 115.700 0.110 0.000 2.733 136 S HA 0.672 5.144 4.470 0.002 0.000 0.294 136 S C -0.569 174.132 174.600 0.168 0.000 1.149 136 S CA -0.742 57.510 58.200 0.086 0.000 1.034 136 S CB 1.414 64.605 63.200 -0.014 0.000 1.015 136 S HN 1.079 nan 8.310 nan 0.000 0.486 137 T N 0.126 114.865 114.554 0.308 0.000 2.896 137 T HA 0.844 5.196 4.350 0.002 0.000 0.297 137 T C -1.403 173.688 174.700 0.653 0.000 1.108 137 T CA -0.788 61.577 62.100 0.442 0.000 1.004 137 T CB 1.705 70.883 68.868 0.517 0.000 1.159 137 T HN 0.332 nan 8.240 nan 0.000 0.499 138 F N 3.803 124.031 119.950 0.464 0.000 2.607 138 F HA 0.719 5.248 4.527 0.002 0.000 0.322 138 F C -1.932 174.154 175.800 0.476 0.000 1.176 138 F CA -1.340 56.883 58.000 0.372 0.000 0.977 138 F CB 1.388 40.574 39.000 0.309 0.000 1.242 138 F HN 0.916 nan 8.300 nan 0.000 0.465 139 W N 5.416 126.568 121.300 -0.246 0.000 2.923 139 W HA 0.732 5.394 4.660 0.003 0.000 0.373 139 W C -2.529 173.823 176.519 -0.279 0.000 1.205 139 W CA -1.250 55.962 57.345 -0.222 0.000 1.180 139 W CB 1.363 30.821 29.460 -0.004 0.000 1.477 139 W HN 0.572 nan 8.180 nan 0.000 0.581 140 L N 1.917 123.136 121.223 -0.007 0.000 2.388 140 L HA 0.779 5.121 4.340 0.002 0.000 0.264 140 L C -0.712 176.146 176.870 -0.019 0.000 0.998 140 L CA -0.937 53.784 54.840 -0.198 0.000 0.817 140 L CB 2.601 44.434 42.059 -0.376 0.000 1.338 140 L HN 0.474 nan 8.230 nan 0.000 0.414 141 I N 1.734 122.271 120.570 -0.054 0.000 2.918 141 I HA 0.353 4.524 4.170 0.002 0.000 0.301 141 I C -1.299 174.837 176.117 0.031 0.000 1.312 141 I CA -0.624 60.684 61.300 0.014 0.000 1.007 141 I CB 2.347 40.479 38.000 0.220 0.000 1.281 141 I HN 0.763 nan 8.210 nan 0.000 0.440 142 N N 4.431 123.118 118.700 -0.021 0.000 2.408 142 N HA 0.249 4.991 4.740 0.002 0.000 0.260 142 N C -1.257 174.292 175.510 0.065 0.000 1.242 142 N CA -0.281 52.809 53.050 0.067 0.000 0.959 142 N CB 0.817 39.288 38.487 -0.027 0.000 1.201 142 N HN 0.543 nan 8.380 nan 0.000 0.511 143 E N -1.336 118.905 120.200 0.068 0.000 2.255 143 E HA 0.340 4.691 4.350 0.002 0.000 0.256 143 E C 0.438 177.026 176.600 -0.021 0.000 0.887 143 E CA -0.873 55.500 56.400 -0.046 0.000 0.782 143 E CB 1.489 31.044 29.700 -0.242 0.000 1.214 143 E HN 0.753 nan 8.360 nan 0.000 0.417 144 G N 3.526 112.312 108.800 -0.024 0.000 2.866 144 G HA2 -0.307 3.654 3.960 0.002 0.000 0.207 144 G HA3 -0.307 3.654 3.960 0.002 0.000 0.207 144 G C 1.278 176.164 174.900 -0.022 0.000 1.402 144 G CA 1.398 46.487 45.100 -0.018 0.000 0.830 144 G HN 0.488 nan 8.290 nan 0.000 0.644 145 K N 0.681 121.066 120.400 -0.025 0.000 2.029 145 K HA -0.045 4.277 4.320 0.002 0.000 0.205 145 K C 1.814 178.407 176.600 -0.012 0.000 1.042 145 K CA 1.535 57.811 56.287 -0.019 0.000 0.949 145 K CB -0.361 32.129 32.500 -0.017 0.000 0.740 145 K HN 0.295 nan 8.250 nan 0.000 0.442 146 D N 2.111 122.506 120.400 -0.009 0.000 2.389 146 D HA -0.127 4.515 4.640 0.002 0.000 0.250 146 D C -0.075 176.225 176.300 -0.001 0.000 1.136 146 D CA 0.264 54.262 54.000 -0.004 0.000 0.945 146 D CB -0.527 40.271 40.800 -0.003 0.000 0.890 146 D HN 0.371 nan 8.370 nan 0.000 0.525 147 R N -0.307 120.192 120.500 -0.001 0.000 2.583 147 R HA 0.563 4.905 4.340 0.002 0.000 0.268 147 R C 0.141 176.444 176.300 0.005 0.000 1.101 147 R CA -0.744 55.358 56.100 0.003 0.000 1.180 147 R CB 0.885 31.188 30.300 0.005 0.000 1.128 147 R HN 0.005 nan 8.270 nan 0.000 0.568 148 L N -0.403 120.826 121.223 0.010 0.000 2.319 148 L HA 0.608 4.950 4.340 0.002 0.000 0.267 148 L C 0.391 177.272 176.870 0.018 0.000 1.011 148 L CA -0.239 54.609 54.840 0.014 0.000 0.818 148 L CB 1.976 44.044 42.059 0.016 0.000 1.316 148 L HN 1.092 nan 8.230 nan 0.000 0.432 149 G N -0.121 108.694 108.800 0.024 0.000 2.592 149 G HA2 -0.180 3.781 3.960 0.002 0.000 0.684 149 G HA3 -0.180 3.781 3.960 0.002 0.000 0.684 149 G C 0.213 175.134 174.900 0.035 0.000 1.291 149 G CA -0.398 44.723 45.100 0.035 0.000 0.891 149 G HN 0.698 nan 8.290 nan 0.000 0.544 150 c N -0.362 118.273 118.600 0.058 0.000 2.437 150 c HA 0.105 4.676 4.570 0.002 0.000 0.283 150 c C 2.171 176.233 174.090 -0.046 0.000 1.424 150 c CA 1.230 57.593 56.329 0.056 0.000 1.782 150 c CB -1.008 41.621 42.510 0.200 0.000 1.833 150 c HN 0.669 nan 8.230 nan 0.000 0.532 151 D N 1.090 121.474 120.400 -0.026 0.000 2.378 151 D HA -0.082 4.559 4.640 0.002 0.000 0.227 151 D C 2.156 178.424 176.300 -0.053 0.000 1.012 151 D CA 0.593 54.561 54.000 -0.053 0.000 0.905 151 D CB -0.281 40.510 40.800 -0.014 0.000 0.895 151 D HN 0.680 nan 8.370 nan 0.000 0.532 152 K N 1.449 121.826 120.400 -0.038 0.000 2.432 152 K HA -0.065 4.256 4.320 0.002 0.000 0.196 152 K C 0.805 177.374 176.600 -0.052 0.000 1.038 152 K CA -0.189 56.078 56.287 -0.033 0.000 0.986 152 K CB 0.161 32.653 32.500 -0.014 0.000 0.782 152 K HN 0.082 nan 8.250 nan 0.000 0.485 153 R N 1.042 121.492 120.500 -0.082 0.000 2.811 153 R HA 0.051 4.393 4.340 0.002 0.000 0.265 153 R C -0.912 175.323 176.300 -0.107 0.000 1.026 153 R CA 0.164 56.204 56.100 -0.100 0.000 1.142 153 R CB -0.046 30.146 30.300 -0.180 0.000 1.027 153 R HN -0.183 nan 8.270 nan 0.000 0.465 154 T N 1.687 116.187 114.554 -0.090 0.000 2.829 154 T HA 0.294 4.645 4.350 0.002 0.000 0.282 154 T C -0.435 174.177 174.700 -0.145 0.000 0.990 154 T CA -0.546 61.493 62.100 -0.100 0.000 1.028 154 T CB 1.425 70.253 68.868 -0.066 0.000 0.951 154 T HN 0.709 nan 8.240 nan 0.000 0.460 155 T N 0.757 115.144 114.554 -0.279 0.000 2.792 155 T HA 0.642 4.993 4.350 0.002 0.000 0.280 155 T C -0.778 173.627 174.700 -0.493 0.000 0.990 155 T CA -0.927 60.806 62.100 -0.612 0.000 0.960 155 T CB 1.650 69.819 68.868 -1.166 0.000 0.939 155 T HN 0.611 nan 8.240 nan 0.000 0.439 156 E N 3.164 123.213 120.200 -0.251 0.000 2.234 156 E HA 0.524 4.876 4.350 0.002 0.000 0.266 156 E C -1.637 175.077 176.600 0.191 0.000 0.877 156 E CA -0.972 55.440 56.400 0.020 0.000 0.758 156 E CB 1.840 31.642 29.700 0.170 0.000 1.170 156 E HN 0.731 nan 8.360 nan 0.000 0.415 157 L N 5.028 126.344 121.223 0.156 0.000 2.353 157 L HA 0.408 4.750 4.340 0.002 0.000 0.270 157 L C -1.317 175.708 176.870 0.258 0.000 1.003 157 L CA -0.668 54.315 54.840 0.239 0.000 0.862 157 L CB 0.900 42.976 42.059 0.027 0.000 1.221 157 L HN 0.563 nan 8.230 nan 0.000 0.430 158 D N 5.615 126.169 120.400 0.257 0.000 2.280 158 D HA 0.232 4.873 4.640 0.002 0.000 0.243 158 D C 1.030 177.437 176.300 0.177 0.000 1.129 158 D CA -0.100 54.031 54.000 0.217 0.000 0.848 158 D CB 2.402 43.264 40.800 0.102 0.000 1.107 158 D HN 0.479 nan 8.370 nan 0.000 0.471 159 I N 0.810 121.520 120.570 0.234 0.000 2.385 159 I HA -0.133 4.039 4.170 0.002 0.000 0.244 159 I C 0.830 177.025 176.117 0.129 0.000 1.089 159 I CA 0.695 62.171 61.300 0.294 0.000 1.410 159 I CB 0.232 38.459 38.000 0.379 0.000 1.117 159 I HN 0.215 nan 8.210 nan 0.000 0.429 160 Q N 1.156 121.031 119.800 0.125 0.000 2.331 160 Q HA 0.419 4.760 4.340 0.002 0.000 0.272 160 Q C -1.484 174.510 176.000 -0.009 0.000 1.062 160 Q CA -0.419 55.301 55.803 -0.139 0.000 0.806 160 Q CB 1.931 30.254 28.738 -0.692 0.000 1.312 160 Q HN 0.154 nan 8.270 nan 0.000 0.431 161 E N 1.673 121.845 120.200 -0.046 0.000 2.256 161 E HA 0.699 5.051 4.350 0.002 0.000 0.268 161 E C -1.578 175.061 176.600 0.064 0.000 0.877 161 E CA -0.724 55.776 56.400 0.165 0.000 0.757 161 E CB 2.338 32.259 29.700 0.369 0.000 1.183 161 E HN 0.540 nan 8.360 nan 0.000 0.418 162 S N 1.394 117.253 115.700 0.265 0.000 2.618 162 S HA 0.732 5.203 4.470 0.002 0.000 0.277 162 S C -1.303 173.608 174.600 0.517 0.000 1.138 162 S CA -0.613 57.701 58.200 0.189 0.000 0.844 162 S CB 1.605 64.810 63.200 0.008 0.000 1.127 162 S HN 0.401 nan 8.310 nan 0.000 0.474 163 V N 0.031 120.269 119.914 0.539 0.000 3.141 163 V HA 0.944 5.066 4.120 0.002 0.000 0.312 163 V C 0.745 177.015 176.094 0.293 0.000 1.157 163 V CA -0.041 62.476 62.300 0.363 0.000 1.041 163 V CB 1.255 33.286 31.823 0.346 0.000 1.071 163 V HN 1.024 nan 8.190 nan 0.000 0.441 164 G N -0.061 108.870 108.800 0.219 0.000 2.833 164 G HA2 0.280 4.241 3.960 0.002 0.000 0.210 164 G HA3 0.280 4.241 3.960 0.002 0.000 0.210 164 G C 0.328 175.341 174.900 0.187 0.000 1.139 164 G CA 0.512 45.779 45.100 0.277 0.000 0.771 164 G HN 0.889 nan 8.290 nan 0.000 0.535 165 Q N 0.555 120.443 119.800 0.147 0.000 2.271 165 Q HA 0.440 4.781 4.340 0.002 0.000 0.268 165 Q C -1.453 174.624 176.000 0.129 0.000 1.021 165 Q CA -0.777 55.095 55.803 0.115 0.000 0.802 165 Q CB 1.794 30.578 28.738 0.077 0.000 1.282 165 Q HN -0.063 nan 8.270 nan 0.000 0.431 166 I N 3.950 124.578 120.570 0.097 0.000 2.342 166 I HA 0.185 4.356 4.170 0.002 0.000 0.291 166 I C 1.019 177.145 176.117 0.015 0.000 1.010 166 I CA 0.065 61.402 61.300 0.061 0.000 1.308 166 I CB 1.113 39.123 38.000 0.018 0.000 1.400 166 I HN 0.877 nan 8.210 nan 0.000 0.488 167 T N 0.821 115.376 114.554 0.002 0.000 3.111 167 T HA 0.168 4.519 4.350 0.002 0.000 0.284 167 T C 0.335 175.007 174.700 -0.046 0.000 0.983 167 T CA -0.424 61.656 62.100 -0.034 0.000 0.900 167 T CB -0.055 68.778 68.868 -0.058 0.000 1.132 167 T HN 0.452 nan 8.240 nan 0.000 0.531 168 N N 0.983 119.656 118.700 -0.046 0.000 2.321 168 N HA 0.320 5.062 4.740 0.002 0.000 0.299 168 N C -0.308 175.139 175.510 -0.105 0.000 1.048 168 N CA -0.461 52.554 53.050 -0.058 0.000 0.836 168 N CB 2.128 40.597 38.487 -0.030 0.000 1.269 168 N HN -0.161 nan 8.380 nan 0.000 0.486 169 D N 1.177 121.525 120.400 -0.087 0.000 2.269 169 D HA 0.070 4.711 4.640 0.002 0.000 0.208 169 D C 0.319 176.546 176.300 -0.120 0.000 0.963 169 D CA 0.465 54.410 54.000 -0.093 0.000 0.864 169 D CB -0.176 40.590 40.800 -0.057 0.000 0.936 169 D HN 0.680 nan 8.370 nan 0.000 0.505 170 A N 0.770 123.506 122.820 -0.139 0.000 2.561 170 A HA -0.085 4.236 4.320 0.002 0.000 0.234 170 A C 1.292 178.754 177.584 -0.204 0.000 1.055 170 A CA 0.169 52.124 52.037 -0.136 0.000 0.756 170 A CB 0.179 19.104 19.000 -0.124 0.000 0.986 170 A HN 0.022 nan 8.150 nan 0.000 0.505 171 D N 1.125 121.473 120.400 -0.088 0.000 2.149 171 D HA -0.189 4.452 4.640 0.002 0.000 0.198 171 D C 1.851 178.102 176.300 -0.082 0.000 0.990 171 D CA 2.096 56.052 54.000 -0.073 0.000 0.839 171 D CB -0.134 40.681 40.800 0.025 0.000 0.948 171 D HN 0.815 nan 8.370 nan 0.000 0.460 172 W N 0.314 121.566 121.300 -0.081 0.000 2.421 172 W HA -0.130 4.530 4.660 0.000 0.000 0.270 172 W C 0.498 176.951 176.519 -0.111 0.000 1.233 172 W CA 0.431 57.720 57.345 -0.094 0.000 1.226 172 W CB -0.611 28.766 29.460 -0.139 0.000 1.121 172 W HN 0.029 nan 8.180 nan 0.000 0.579 173 M N 0.778 119.815 119.600 -0.937 0.000 2.404 173 M HA 0.286 4.768 4.480 0.002 0.000 0.271 173 M C 1.577 177.660 176.300 -0.362 0.000 1.128 173 M CA 0.431 55.217 55.300 -0.856 0.000 0.982 173 M CB -0.144 31.600 32.600 -1.427 0.000 1.445 173 M HN -0.213 nan 8.290 nan 0.000 0.495 174 K N 0.765 120.941 120.400 -0.373 0.000 2.113 174 K HA -0.156 4.165 4.320 0.002 0.000 0.208 174 K C 0.234 176.480 176.600 -0.590 0.000 1.047 174 K CA 1.649 57.615 56.287 -0.534 0.000 0.928 174 K CB 0.079 32.118 32.500 -0.768 0.000 0.716 174 K HN 0.424 nan 8.250 nan 0.000 0.446 175 Y N -1.627 118.699 120.300 0.043 0.000 2.696 175 Y HA 0.165 4.715 4.550 0.001 0.000 0.260 175 Y C 0.529 176.481 175.900 0.087 0.000 1.165 175 Y CA -0.824 57.307 58.100 0.053 0.000 1.189 175 Y CB -0.024 38.450 38.460 0.023 0.000 1.180 175 Y HN -0.014 nan 8.280 nan 0.000 0.538 176 F N 1.997 121.971 119.950 0.041 0.000 2.408 176 F HA -0.164 4.364 4.527 0.002 0.000 0.300 176 F C 1.718 177.578 175.800 0.099 0.000 1.090 176 F CA 1.447 59.486 58.000 0.065 0.000 1.427 176 F CB 0.186 39.215 39.000 0.048 0.000 1.070 176 F HN 0.210 nan 8.300 nan 0.000 0.549 177 D N -0.460 120.073 120.400 0.222 0.000 2.339 177 D HA -0.110 4.532 4.640 0.002 0.000 0.217 177 D C 0.897 177.212 176.300 0.024 0.000 1.050 177 D CA 0.380 54.474 54.000 0.157 0.000 0.856 177 D CB -0.686 40.252 40.800 0.229 0.000 0.922 177 D HN 0.588 nan 8.370 nan 0.000 0.518 178 Q N -0.067 119.742 119.800 0.015 0.000 2.089 178 Q HA 0.199 4.540 4.340 0.002 0.000 0.248 178 Q C -0.603 175.350 176.000 -0.078 0.000 0.828 178 Q CA -0.490 55.288 55.803 -0.041 0.000 1.102 178 Q CB 0.304 29.045 28.738 0.005 0.000 1.221 178 Q HN 0.090 nan 8.270 nan 0.000 0.455 179 T N -2.066 112.417 114.554 -0.118 0.000 2.906 179 T HA 0.592 4.943 4.350 0.002 0.000 0.295 179 T C -0.589 174.007 174.700 -0.174 0.000 1.075 179 T CA -0.895 61.120 62.100 -0.141 0.000 1.005 179 T CB 2.082 70.867 68.868 -0.138 0.000 1.136 179 T HN 0.301 nan 8.240 nan 0.000 0.498 180 M N 2.860 122.395 119.600 -0.109 0.000 2.108 180 M HA 0.364 4.846 4.480 0.002 0.000 0.354 180 M C -1.084 175.098 176.300 -0.196 0.000 1.229 180 M CA -0.484 54.771 55.300 -0.074 0.000 1.081 180 M CB 0.257 32.917 32.600 0.101 0.000 1.606 180 M HN 0.519 nan 8.290 nan 0.000 0.467 181 N N 3.885 122.402 118.700 -0.305 0.000 2.511 181 N HA 0.331 5.072 4.740 0.002 0.000 0.249 181 N C -1.489 173.859 175.510 -0.270 0.000 0.971 181 N CA -0.253 52.612 53.050 -0.308 0.000 0.938 181 N CB 1.766 39.937 38.487 -0.528 0.000 1.131 181 N HN 0.574 nan 8.380 nan 0.000 0.505 182 S N 1.759 117.236 115.700 -0.371 0.000 2.621 182 S HA 0.585 5.056 4.470 0.002 0.000 0.302 182 S C -0.239 174.104 174.600 -0.429 0.000 1.093 182 S CA -0.764 57.054 58.200 -0.636 0.000 1.017 182 S CB 1.931 64.118 63.200 -1.688 0.000 1.077 182 S HN 0.534 nan 8.310 nan 0.000 0.517 183 N N 0.157 118.685 118.700 -0.286 0.000 3.046 183 N HA 0.537 5.279 4.740 0.002 0.000 0.243 183 N C -1.903 173.576 175.510 -0.051 0.000 1.452 183 N CA -0.355 52.584 53.050 -0.185 0.000 0.882 183 N CB 2.235 40.577 38.487 -0.243 0.000 1.425 183 N HN 0.771 nan 8.380 nan 0.000 0.517 184 T N -1.317 113.111 114.554 -0.210 0.000 2.952 184 T HA 0.581 4.933 4.350 0.002 0.000 0.305 184 T C -1.322 173.272 174.700 -0.177 0.000 1.064 184 T CA -0.687 61.394 62.100 -0.031 0.000 1.008 184 T CB 1.492 70.271 68.868 -0.149 0.000 1.078 184 T HN 0.396 nan 8.240 nan 0.000 0.459 185 H N 0.876 120.138 119.070 0.321 0.000 2.768 185 H HA 0.727 5.284 4.556 0.002 0.000 0.371 185 H C -0.938 174.531 175.328 0.236 0.000 1.151 185 H CA -0.774 55.383 56.048 0.181 0.000 1.165 185 H CB 2.275 32.076 29.762 0.066 0.000 1.722 185 H HN 0.736 nan 8.280 nan 0.000 0.543 186 S N 2.526 118.398 115.700 0.286 0.000 2.594 186 S HA 0.664 5.135 4.470 0.002 0.000 0.296 186 S C -0.577 174.092 174.600 0.114 0.000 1.124 186 S CA -0.796 57.522 58.200 0.196 0.000 1.011 186 S CB 1.019 64.357 63.200 0.229 0.000 1.016 186 S HN 0.857 nan 8.310 nan 0.000 0.485 187 R N 2.860 123.392 120.500 0.053 0.000 2.829 187 R HA 0.554 4.895 4.340 0.002 0.000 0.267 187 R C -0.951 175.349 176.300 -0.001 0.000 1.051 187 R CA -0.985 55.130 56.100 0.025 0.000 0.927 187 R CB -0.149 30.150 30.300 -0.002 0.000 1.292 187 R HN 0.452 nan 8.270 nan 0.000 0.445 188 N N -0.451 118.246 118.700 -0.005 0.000 2.740 188 N HA -0.154 4.587 4.740 0.002 0.000 0.248 188 N C -1.017 174.492 175.510 -0.002 0.000 1.062 188 N CA 0.991 54.034 53.050 -0.011 0.000 0.704 188 N CB -1.238 37.232 38.487 -0.029 0.000 0.968 188 N HN 0.524 nan 8.380 nan 0.000 0.547 189 I N 1.383 121.966 120.570 0.021 0.000 2.396 189 I HA 0.171 4.343 4.170 0.002 0.000 0.289 189 I C -1.559 174.587 176.117 0.049 0.000 1.056 189 I CA -1.433 59.893 61.300 0.043 0.000 1.365 189 I CB 0.599 38.655 38.000 0.092 0.000 1.407 189 I HN -0.120 nan 8.210 nan 0.000 0.509 190 P HA 0.061 nan 4.420 nan 0.000 0.269 190 P C -0.400 176.935 177.300 0.058 0.000 1.209 190 P CA -0.374 62.753 63.100 0.044 0.000 0.776 190 P CB 0.444 32.169 31.700 0.042 0.000 0.876 191 E N 0.829 121.054 120.200 0.043 0.000 2.452 191 E HA 0.155 4.506 4.350 0.002 0.000 0.261 191 E C 1.199 177.826 176.600 0.046 0.000 0.987 191 E CA 1.269 57.693 56.400 0.041 0.000 0.926 191 E CB -0.069 29.648 29.700 0.028 0.000 0.934 191 E HN 0.781 nan 8.360 nan 0.000 0.452 192 G N 2.454 111.281 108.800 0.045 0.000 2.258 192 G HA2 -0.283 3.678 3.960 0.002 0.000 0.233 192 G HA3 -0.283 3.678 3.960 0.002 0.000 0.233 192 G C 0.189 175.123 174.900 0.058 0.000 1.006 192 G CA -0.019 45.106 45.100 0.043 0.000 0.620 192 G HN 0.611 nan 8.290 nan 0.000 0.511 193 c N 2.598 121.258 118.600 0.099 0.000 2.347 193 c HA 0.551 5.122 4.570 0.002 0.000 0.353 193 c C 0.580 174.749 174.090 0.133 0.000 1.273 193 c CA -0.806 55.629 56.329 0.175 0.000 1.861 193 c CB 0.956 43.635 42.510 0.283 0.000 2.420 193 c HN 0.395 nan 8.230 nan 0.000 0.542 194 E N 3.296 123.458 120.200 -0.062 0.000 2.148 194 E HA 0.181 4.532 4.350 0.002 0.000 0.308 194 E C -1.029 175.278 176.600 -0.488 0.000 1.278 194 E CA 0.374 56.645 56.400 -0.214 0.000 1.368 194 E CB -0.109 29.456 29.700 -0.226 0.000 1.229 194 E HN 0.643 nan 8.360 nan 0.000 0.494 195 Y N -0.185 120.139 120.300 0.041 0.000 2.512 195 Y HA 0.169 4.721 4.550 0.002 0.000 0.348 195 Y C 0.658 176.586 175.900 0.046 0.000 0.990 195 Y CA -1.182 56.950 58.100 0.052 0.000 1.033 195 Y CB 1.522 40.021 38.460 0.066 0.000 1.259 195 Y HN 0.147 nan 8.280 nan 0.000 0.461 196 E N 3.132 123.448 120.200 0.194 0.000 2.343 196 E HA 0.207 4.559 4.350 0.002 0.000 0.269 196 E C -1.007 175.676 176.600 0.138 0.000 1.047 196 E CA -0.774 55.700 56.400 0.123 0.000 0.874 196 E CB 1.022 30.774 29.700 0.086 0.000 1.033 196 E HN 0.580 nan 8.360 nan 0.000 0.409 197 K N 2.607 123.065 120.400 0.096 0.000 2.183 197 K HA 0.561 4.882 4.320 0.002 0.000 0.274 197 K C -0.606 176.036 176.600 0.069 0.000 1.009 197 K CA -0.114 56.224 56.287 0.084 0.000 0.888 197 K CB 1.193 33.729 32.500 0.060 0.000 1.078 197 K HN 0.702 nan 8.250 nan 0.000 0.459 198 G N 0.898 109.747 108.800 0.082 0.000 2.321 198 G HA2 0.315 4.277 3.960 0.002 0.000 0.296 198 G HA3 0.315 4.277 3.960 0.002 0.000 0.296 198 G C -1.649 173.298 174.900 0.078 0.000 1.287 198 G CA -0.445 44.689 45.100 0.057 0.000 0.846 198 G HN 0.741 nan 8.290 nan 0.000 0.508 199 S N -1.827 113.884 115.700 0.019 0.000 2.550 199 S HA 0.840 5.312 4.470 0.002 0.000 0.270 199 S C -1.066 173.475 174.600 -0.098 0.000 1.145 199 S CA -0.010 58.157 58.200 -0.056 0.000 0.852 199 S CB 1.846 65.017 63.200 -0.049 0.000 1.119 199 S HN 1.855 nan 8.310 nan 0.000 0.465 200 S N 1.022 116.635 115.700 -0.145 0.000 2.736 200 S HA 0.553 5.025 4.470 0.002 0.000 0.285 200 S C -0.905 173.642 174.600 -0.089 0.000 1.163 200 S CA -0.816 57.325 58.200 -0.098 0.000 1.025 200 S CB 0.423 63.571 63.200 -0.086 0.000 1.030 200 S HN 0.951 nan 8.310 nan 0.000 0.486 201 K N 2.590 122.943 120.400 -0.078 0.000 2.211 201 K HA 0.906 5.228 4.320 0.002 0.000 0.237 201 K C 0.120 176.692 176.600 -0.047 0.000 1.002 201 K CA -1.012 55.220 56.287 -0.091 0.000 0.885 201 K CB 1.515 33.948 32.500 -0.111 0.000 1.136 201 K HN 0.519 nan 8.250 nan 0.000 0.448 202 G N 0.353 109.080 108.800 -0.121 0.000 2.659 202 G HA2 0.475 4.436 3.960 0.002 0.000 0.296 202 G HA3 0.475 4.436 3.960 0.002 0.000 0.296 202 G C -1.890 172.923 174.900 -0.144 0.000 1.369 202 G CA -0.776 44.274 45.100 -0.083 0.000 0.937 202 G HN 0.539 nan 8.290 nan 0.000 0.485 203 K N -0.025 120.329 120.400 -0.077 0.000 2.513 203 K HA 0.713 5.035 4.320 0.002 0.000 0.251 203 K C -1.130 175.442 176.600 -0.046 0.000 0.939 203 K CA -0.656 55.584 56.287 -0.079 0.000 0.793 203 K CB 2.171 34.643 32.500 -0.047 0.000 1.241 203 K HN 0.881 nan 8.250 nan 0.000 0.431 204 A N 2.925 125.716 122.820 -0.048 0.000 2.454 204 A HA 0.547 4.868 4.320 0.002 0.000 0.302 204 A C -1.222 176.334 177.584 -0.046 0.000 1.079 204 A CA -0.792 51.230 52.037 -0.024 0.000 0.731 204 A CB 1.351 20.359 19.000 0.012 0.000 1.299 204 A HN 0.668 nan 8.150 nan 0.000 0.413 205 E N 1.123 121.296 120.200 -0.045 0.000 2.331 205 E HA 0.265 4.617 4.350 0.002 0.000 0.272 205 E C 0.423 176.976 176.600 -0.079 0.000 1.036 205 E CA -0.243 56.117 56.400 -0.066 0.000 0.864 205 E CB 1.291 30.954 29.700 -0.061 0.000 1.035 205 E HN 0.597 nan 8.360 nan 0.000 0.408 206 L N 0.850 121.999 121.223 -0.124 0.000 2.375 206 L HA 0.076 4.417 4.340 0.002 0.000 0.215 206 L C 1.404 178.229 176.870 -0.075 0.000 1.108 206 L CA 0.705 55.410 54.840 -0.225 0.000 0.830 206 L CB -0.118 41.717 42.059 -0.374 0.000 0.959 206 L HN 0.851 nan 8.230 nan 0.000 0.457 207 G N 0.008 108.780 108.800 -0.046 0.000 2.162 207 G HA2 -0.185 3.777 3.960 0.002 0.000 0.260 207 G HA3 -0.185 3.777 3.960 0.002 0.000 0.260 207 G C 0.403 175.304 174.900 0.001 0.000 0.976 207 G CA 0.107 45.202 45.100 -0.007 0.000 0.655 207 G HN 0.671 nan 8.290 nan 0.000 0.533 208 G N -1.524 107.266 108.800 -0.018 0.000 2.489 208 G HA2 0.566 4.528 3.960 0.002 0.000 0.305 208 G HA3 0.566 4.528 3.960 0.002 0.000 0.305 208 G C -1.029 173.808 174.900 -0.105 0.000 1.311 208 G CA -0.526 44.553 45.100 -0.035 0.000 0.813 208 G HN 0.302 nan 8.290 nan 0.000 0.480 209 K N 0.209 120.475 120.400 -0.223 0.000 2.185 209 K HA 0.525 4.847 4.320 0.002 0.000 0.271 209 K C 1.358 177.727 176.600 -0.385 0.000 1.013 209 K CA 0.131 56.156 56.287 -0.437 0.000 0.943 209 K CB 1.588 33.444 32.500 -1.073 0.000 0.998 209 K HN 0.593 nan 8.250 nan 0.000 0.468 210 A N 2.055 124.708 122.820 -0.279 0.000 2.019 210 A HA -0.182 4.139 4.320 0.002 0.000 0.219 210 A C 1.544 179.077 177.584 -0.085 0.000 1.164 210 A CA 1.356 53.339 52.037 -0.091 0.000 0.644 210 A CB -0.748 18.242 19.000 -0.017 0.000 0.805 210 A HN 0.753 nan 8.150 nan 0.000 0.449 211 Y N -1.495 118.793 120.300 -0.020 0.000 2.511 211 Y HA 0.340 4.891 4.550 0.002 0.000 0.279 211 Y C 1.554 177.395 175.900 -0.099 0.000 1.157 211 Y CA 0.396 58.445 58.100 -0.084 0.000 1.300 211 Y CB -0.482 37.943 38.460 -0.058 0.000 1.052 211 Y HN 0.338 nan 8.280 nan 0.000 0.529 212 E N 0.497 120.565 120.200 -0.220 0.000 2.170 212 E HA -0.005 4.346 4.350 0.002 0.000 0.191 212 E C -0.208 176.336 176.600 -0.093 0.000 0.981 212 E CA 0.875 57.220 56.400 -0.091 0.000 0.830 212 E CB 0.216 29.826 29.700 -0.149 0.000 0.775 212 E HN 0.511 nan 8.360 nan 0.000 0.470 213 D N -1.046 119.274 120.400 -0.134 0.000 2.596 213 D HA 0.204 4.846 4.640 0.002 0.000 0.234 213 D C -0.810 175.316 176.300 -0.290 0.000 1.181 213 D CA -0.583 53.308 54.000 -0.182 0.000 0.856 213 D CB 1.255 41.922 40.800 -0.223 0.000 1.498 213 D HN -0.173 nan 8.370 nan 0.000 0.446 214 F N 1.076 120.895 119.950 -0.219 0.000 2.471 214 F HA 0.163 4.692 4.527 0.003 0.000 0.353 214 F C 1.260 176.764 175.800 -0.494 0.000 1.113 214 F CA 0.498 58.345 58.000 -0.256 0.000 1.262 214 F CB 0.583 39.440 39.000 -0.237 0.000 1.146 214 F HN 0.043 nan 8.300 nan 0.000 0.578 215 H N 0.772 119.764 119.070 -0.129 0.000 2.865 215 H HA 0.482 5.040 4.556 0.003 0.000 0.372 215 H C -1.128 173.855 175.328 -0.576 0.000 1.173 215 H CA -0.846 54.968 56.048 -0.390 0.000 1.147 215 H CB 2.124 31.492 29.762 -0.657 0.000 1.805 215 H HN 0.210 nan 8.280 nan 0.000 0.553 216 V N 3.039 122.735 119.914 -0.363 0.000 2.370 216 V HA 0.136 4.257 4.120 0.002 0.000 0.279 216 V C -0.875 175.079 176.094 -0.234 0.000 1.029 216 V CA -0.501 61.615 62.300 -0.306 0.000 0.870 216 V CB 0.144 31.897 31.823 -0.117 0.000 0.984 216 V HN 0.488 nan 8.190 nan 0.000 0.451 217 Y N 3.101 123.474 120.300 0.120 0.000 2.328 217 Y HA 0.752 5.303 4.550 0.002 0.000 0.337 217 Y C 0.718 176.846 175.900 0.381 0.000 0.966 217 Y CA -0.471 57.785 58.100 0.260 0.000 1.136 217 Y CB 2.038 40.650 38.460 0.252 0.000 1.170 217 Y HN 0.720 nan 8.280 nan 0.000 0.470 218 G N 1.049 110.194 108.800 0.575 0.000 2.658 218 G HA2 0.653 4.615 3.960 0.002 0.000 0.292 218 G HA3 0.653 4.615 3.960 0.002 0.000 0.292 218 G C -1.946 173.252 174.900 0.497 0.000 1.320 218 G CA -0.997 44.358 45.100 0.426 0.000 0.933 218 G HN 0.522 nan 8.290 nan 0.000 0.476 219 V N 0.329 120.337 119.914 0.156 0.000 2.777 219 V HA 0.650 4.771 4.120 0.002 0.000 0.306 219 V C -1.916 174.329 176.094 0.251 0.000 1.112 219 V CA -0.898 61.587 62.300 0.309 0.000 0.917 219 V CB 1.951 33.945 31.823 0.286 0.000 1.018 219 V HN 0.812 nan 8.190 nan 0.000 0.426 220 W N 8.449 130.001 121.300 0.419 0.000 2.357 220 W HA 0.404 5.066 4.660 0.002 0.000 0.317 220 W C -0.654 176.161 176.519 0.493 0.000 1.101 220 W CA -1.760 55.937 57.345 0.586 0.000 1.380 220 W CB 1.143 31.042 29.460 0.732 0.000 1.266 220 W HN 0.784 nan 8.180 nan 0.000 0.419 221 W N 8.906 130.505 121.300 0.498 0.000 2.290 221 W HA 0.198 4.860 4.660 0.003 0.000 0.408 221 W C 1.340 177.962 176.519 0.172 0.000 0.966 221 W CA -1.057 56.468 57.345 0.300 0.000 1.579 221 W CB -0.013 29.702 29.460 0.425 0.000 1.662 221 W HN 0.577 nan 8.180 nan 0.000 0.341 222 K N 2.834 123.173 120.400 -0.101 0.000 2.076 222 K HA -0.004 4.318 4.320 0.002 0.000 0.204 222 K C 0.525 176.854 176.600 -0.451 0.000 1.051 222 K CA 1.580 57.419 56.287 -0.746 0.000 0.949 222 K CB 0.218 31.933 32.500 -1.307 0.000 0.726 222 K HN 0.381 nan 8.250 nan 0.000 0.443 223 S N -1.469 114.096 115.700 -0.225 0.000 2.661 223 S HA 0.130 4.602 4.470 0.002 0.000 0.268 223 S C 0.228 174.948 174.600 0.200 0.000 1.162 223 S CA -0.751 57.266 58.200 -0.306 0.000 0.817 223 S CB 1.100 64.138 63.200 -0.270 0.000 1.141 223 S HN 0.255 nan 8.310 nan 0.000 0.477 224 K N 0.160 120.724 120.400 0.273 0.000 2.360 224 K HA -0.092 4.229 4.320 0.002 0.000 0.201 224 K C 0.072 176.821 176.600 0.249 0.000 1.046 224 K CA 2.041 58.598 56.287 0.451 0.000 0.945 224 K CB -0.659 32.069 32.500 0.381 0.000 0.750 224 K HN 0.709 nan 8.250 nan 0.000 0.464 225 D N 0.036 120.497 120.400 0.102 0.000 2.620 225 D HA 0.124 4.765 4.640 0.002 0.000 0.260 225 D C -0.953 175.319 176.300 -0.048 0.000 1.367 225 D CA -0.453 53.551 54.000 0.006 0.000 0.805 225 D CB 0.153 40.959 40.800 0.009 0.000 1.096 225 D HN 0.279 nan 8.370 nan 0.000 0.488 226 E N 0.794 120.967 120.200 -0.045 0.000 2.283 226 E HA 0.362 4.713 4.350 0.002 0.000 0.258 226 E C -0.870 175.674 176.600 -0.093 0.000 0.893 226 E CA -0.660 55.680 56.400 -0.099 0.000 0.798 226 E CB 2.056 31.659 29.700 -0.162 0.000 1.242 226 E HN 0.051 nan 8.360 nan 0.000 0.414 227 I N 4.422 124.914 120.570 -0.131 0.000 2.411 227 I HA 0.413 4.585 4.170 0.002 0.000 0.284 227 I C -0.493 175.441 176.117 -0.305 0.000 1.012 227 I CA -0.661 60.516 61.300 -0.205 0.000 1.119 227 I CB 0.985 38.800 38.000 -0.309 0.000 1.261 227 I HN 0.525 nan 8.210 nan 0.000 0.448 228 I N 6.252 126.726 120.570 -0.159 0.000 2.389 228 I HA 0.372 4.543 4.170 0.002 0.000 0.288 228 I C -0.453 175.688 176.117 0.040 0.000 0.999 228 I CA -0.410 60.887 61.300 -0.005 0.000 1.129 228 I CB 1.231 39.429 38.000 0.329 0.000 1.288 228 I HN 0.177 nan 8.210 nan 0.000 0.444 229 F N 5.686 125.792 119.950 0.259 0.000 2.385 229 F HA 0.539 5.067 4.527 0.002 0.000 0.336 229 F C -0.187 175.731 175.800 0.195 0.000 1.100 229 F CA -0.304 57.883 58.000 0.311 0.000 1.116 229 F CB 0.730 39.845 39.000 0.192 0.000 1.166 229 F HN 0.164 nan 8.300 nan 0.000 0.511 230 F N 2.870 123.141 119.950 0.535 0.000 2.551 230 F HA 0.607 5.136 4.527 0.003 0.000 0.316 230 F C -0.900 175.113 175.800 0.356 0.000 1.089 230 F CA -1.098 57.165 58.000 0.439 0.000 0.915 230 F CB 2.005 41.318 39.000 0.522 0.000 1.186 230 F HN 0.172 nan 8.300 nan 0.000 0.456 231 L N 3.715 125.177 121.223 0.399 0.000 2.376 231 L HA 0.519 4.861 4.340 0.002 0.000 0.275 231 L C -0.477 176.522 176.870 0.215 0.000 0.987 231 L CA -0.439 54.549 54.840 0.247 0.000 0.828 231 L CB 1.211 43.363 42.059 0.155 0.000 1.249 231 L HN 0.655 nan 8.230 nan 0.000 0.409 232 D N 4.533 125.026 120.400 0.154 0.000 2.751 232 D HA -0.197 4.444 4.640 0.002 0.000 0.233 232 D C 1.058 177.485 176.300 0.213 0.000 1.149 232 D CA 1.610 55.701 54.000 0.150 0.000 0.682 232 D CB -1.044 39.840 40.800 0.140 0.000 1.068 232 D HN 1.327 nan 8.370 nan 0.000 0.429 233 G N -0.711 108.259 108.800 0.283 0.000 2.176 233 G HA2 -0.342 3.619 3.960 0.002 0.000 0.253 233 G HA3 -0.342 3.619 3.960 0.002 0.000 0.253 233 G C 0.170 175.361 174.900 0.486 0.000 0.979 233 G CA 0.668 45.960 45.100 0.320 0.000 0.641 233 G HN 0.491 nan 8.290 nan 0.000 0.530 234 K N -0.055 120.613 120.400 0.447 0.000 2.270 234 K HA 0.622 4.943 4.320 0.002 0.000 0.255 234 K C 0.291 176.989 176.600 0.164 0.000 0.936 234 K CA -0.985 55.510 56.287 0.346 0.000 0.809 234 K CB 1.930 34.541 32.500 0.184 0.000 1.131 234 K HN 0.165 nan 8.250 nan 0.000 0.427 235 M N 3.254 122.770 119.600 -0.140 0.000 2.269 235 M HA -0.087 4.394 4.480 0.002 0.000 0.350 235 M C 0.311 176.467 176.300 -0.239 0.000 1.429 235 M CA 0.721 55.627 55.300 -0.658 0.000 1.063 235 M CB 0.548 32.858 32.600 -0.483 0.000 1.841 235 M HN 0.611 nan 8.290 nan 0.000 0.455 236 Q N 2.007 121.703 119.800 -0.173 0.000 2.548 236 Q HA 0.219 4.561 4.340 0.002 0.000 0.230 236 Q C 0.022 176.039 176.000 0.028 0.000 0.899 236 Q CA 0.702 56.502 55.803 -0.006 0.000 0.936 236 Q CB 0.735 29.522 28.738 0.080 0.000 1.114 236 Q HN 0.836 nan 8.270 nan 0.000 0.606 237 S N -0.286 115.461 115.700 0.077 0.000 2.537 237 S HA 0.549 5.021 4.470 0.002 0.000 0.270 237 S C -1.205 173.459 174.600 0.107 0.000 1.142 237 S CA -0.980 57.281 58.200 0.102 0.000 0.870 237 S CB 2.175 65.458 63.200 0.139 0.000 1.112 237 S HN -0.011 nan 8.310 nan 0.000 0.466 238 K N 1.906 122.343 120.400 0.062 0.000 2.281 238 K HA 0.576 4.897 4.320 0.002 0.000 0.272 238 K C -1.193 175.426 176.600 0.032 0.000 1.048 238 K CA -0.673 55.633 56.287 0.032 0.000 0.898 238 K CB 1.661 34.171 32.500 0.018 0.000 1.128 238 K HN 0.462 nan 8.250 nan 0.000 0.460 239 V N 2.762 122.687 119.914 0.018 0.000 2.427 239 V HA 0.191 4.312 4.120 0.002 0.000 0.286 239 V C 0.035 176.095 176.094 -0.057 0.000 1.034 239 V CA -0.617 61.697 62.300 0.024 0.000 0.893 239 V CB 1.860 33.779 31.823 0.159 0.000 0.982 239 V HN 0.709 nan 8.190 nan 0.000 0.452 240 T N 7.826 122.345 114.554 -0.059 0.000 2.733 240 T HA 0.355 4.707 4.350 0.002 0.000 0.294 240 T C -2.326 172.288 174.700 -0.143 0.000 0.956 240 T CA -0.862 61.182 62.100 -0.093 0.000 0.987 240 T CB 1.196 70.030 68.868 -0.057 0.000 0.920 240 T HN 0.524 nan 8.240 nan 0.000 0.470 241 P HA 0.262 nan 4.420 nan 0.000 0.276 241 P C -2.048 175.121 177.300 -0.218 0.000 1.252 241 P CA -1.677 61.173 63.100 -0.417 0.000 0.802 241 P CB 0.702 31.755 31.700 -1.079 0.000 1.035 242 P HA 0.053 nan 4.420 nan 0.000 0.229 242 P C 0.240 177.589 177.300 0.081 0.000 1.160 242 P CA 1.154 64.256 63.100 0.003 0.000 0.777 242 P CB 0.295 32.023 31.700 0.047 0.000 0.814 243 A N -0.767 122.131 122.820 0.130 0.000 2.602 243 A HA 0.458 4.779 4.320 0.002 0.000 0.290 243 A C -1.360 176.419 177.584 0.326 0.000 1.114 243 A CA -0.651 51.553 52.037 0.279 0.000 0.683 243 A CB 0.479 19.703 19.000 0.373 0.000 1.281 243 A HN -0.226 nan 8.150 nan 0.000 0.416 244 D N 0.851 121.489 120.400 0.397 0.000 2.450 244 D HA 0.296 4.937 4.640 0.002 0.000 0.247 244 D C -0.950 175.679 176.300 0.548 0.000 1.162 244 D CA 0.866 55.101 54.000 0.391 0.000 0.879 244 D CB 0.118 41.152 40.800 0.390 0.000 1.163 244 D HN 0.230 nan 8.370 nan 0.000 0.472 245 F N 2.502 122.589 119.950 0.230 0.000 2.509 245 F HA 0.127 4.655 4.527 0.002 0.000 0.344 245 F C 0.825 176.920 175.800 0.491 0.000 1.197 245 F CA -1.245 56.911 58.000 0.259 0.000 1.294 245 F CB 0.078 39.163 39.000 0.142 0.000 1.643 245 F HN 0.162 nan 8.300 nan 0.000 0.596 246 D N 0.061 120.717 120.400 0.426 0.000 2.571 246 D HA 0.172 4.814 4.640 0.002 0.000 0.239 246 D C 0.154 176.526 176.300 0.120 0.000 1.267 246 D CA 0.241 54.419 54.000 0.297 0.000 0.823 246 D CB -0.175 40.810 40.800 0.307 0.000 1.056 246 D HN 0.252 nan 8.370 nan 0.000 0.494 247 I N 0.702 121.349 120.570 0.130 0.000 2.460 247 I HA 0.193 4.364 4.170 0.002 0.000 0.298 247 I C 0.626 176.803 176.117 0.099 0.000 0.989 247 I CA -1.204 60.126 61.300 0.051 0.000 1.173 247 I CB 2.071 40.062 38.000 -0.015 0.000 1.338 247 I HN -0.097 nan 8.210 nan 0.000 0.456 248 E N 6.191 126.412 120.200 0.035 0.000 2.502 248 E HA 0.070 4.421 4.350 0.002 0.000 0.261 248 E C -1.044 175.577 176.600 0.036 0.000 0.974 248 E CA 0.477 56.883 56.400 0.009 0.000 0.936 248 E CB 0.624 30.291 29.700 -0.055 0.000 0.926 248 E HN 0.419 nan 8.360 nan 0.000 0.459 249 M N 3.164 122.765 119.600 0.002 0.000 2.690 249 M HA 0.381 4.863 4.480 0.002 0.000 0.302 249 M C -1.355 174.736 176.300 -0.348 0.000 1.234 249 M CA -0.840 54.417 55.300 -0.071 0.000 0.853 249 M CB 1.904 34.392 32.600 -0.186 0.000 1.748 249 M HN 0.467 nan 8.290 nan 0.000 0.469 250 Y N 0.354 120.598 120.300 -0.093 0.000 2.499 250 Y HA 0.586 5.137 4.550 0.002 0.000 0.347 250 Y C -0.449 175.340 175.900 -0.185 0.000 0.987 250 Y CA -0.902 57.141 58.100 -0.095 0.000 1.044 250 Y CB 1.517 39.933 38.460 -0.073 0.000 1.245 250 Y HN 0.462 nan 8.280 nan 0.000 0.461 251 L N 3.554 124.778 121.223 0.002 0.000 2.439 251 L HA 0.528 4.869 4.340 0.002 0.000 0.261 251 L C -0.180 176.536 176.870 -0.258 0.000 1.153 251 L CA -0.634 54.141 54.840 -0.109 0.000 0.808 251 L CB 0.480 42.651 42.059 0.188 0.000 1.126 251 L HN 0.532 nan 8.230 nan 0.000 0.460 252 R N 2.675 122.842 120.500 -0.554 0.000 2.604 252 R HA 0.553 4.894 4.340 0.002 0.000 0.281 252 R C -1.590 174.376 176.300 -0.557 0.000 1.020 252 R CA -0.825 54.740 56.100 -0.893 0.000 0.899 252 R CB 2.121 31.139 30.300 -2.136 0.000 1.205 252 R HN 0.465 nan 8.270 nan 0.000 0.450 253 M N 2.330 121.645 119.600 -0.475 0.000 2.067 253 M HA 0.391 4.873 4.480 0.002 0.000 0.286 253 M C -0.946 175.195 176.300 -0.265 0.000 0.922 253 M CA -0.435 54.676 55.300 -0.315 0.000 0.937 253 M CB 2.183 34.273 32.600 -0.851 0.000 1.550 253 M HN 0.139 nan 8.290 nan 0.000 0.433 254 V N 2.930 122.874 119.914 0.050 0.000 2.789 254 V HA 0.721 4.843 4.120 0.002 0.000 0.311 254 V C -0.931 175.217 176.094 0.089 0.000 1.073 254 V CA -0.851 61.436 62.300 -0.022 0.000 0.921 254 V CB 2.715 34.656 31.823 0.197 0.000 1.009 254 V HN 0.477 nan 8.190 nan 0.000 0.426 255 V N 4.782 124.690 119.914 -0.009 0.000 2.376 255 V HA 0.573 4.694 4.120 0.002 0.000 0.287 255 V C -0.151 175.973 176.094 0.050 0.000 1.015 255 V CA -0.289 62.013 62.300 0.003 0.000 0.834 255 V CB 1.445 33.260 31.823 -0.014 0.000 1.001 255 V HN 1.047 nan 8.190 nan 0.000 0.428 256 E N 3.074 123.229 120.200 -0.074 0.000 2.450 256 E HA 0.636 4.987 4.350 0.002 0.000 0.272 256 E C -0.992 175.375 176.600 -0.388 0.000 0.967 256 E CA -0.859 55.491 56.400 -0.083 0.000 0.818 256 E CB 2.351 32.045 29.700 -0.010 0.000 1.401 256 E HN 0.483 nan 8.360 nan 0.000 0.450 257 T N -0.845 113.499 114.554 -0.351 0.000 2.867 257 T HA 0.479 4.830 4.350 0.002 0.000 0.282 257 T C -0.820 173.664 174.700 -0.360 0.000 1.000 257 T CA -0.554 61.307 62.100 -0.398 0.000 1.042 257 T CB 0.340 69.090 68.868 -0.196 0.000 0.973 257 T HN 0.336 nan 8.240 nan 0.000 0.465 258 Y N 1.199 121.282 120.300 -0.361 0.000 2.361 258 Y HA 0.323 4.875 4.550 0.003 0.000 0.332 258 Y C 1.240 176.856 175.900 -0.473 0.000 1.101 258 Y CA -1.150 56.626 58.100 -0.539 0.000 1.137 258 Y CB 1.147 38.789 38.460 -1.362 0.000 1.207 258 Y HN 0.654 nan 8.280 nan 0.000 0.463 259 D N 1.707 122.059 120.400 -0.081 0.000 2.178 259 D HA -0.197 4.445 4.640 0.002 0.000 0.201 259 D C 1.864 178.183 176.300 0.032 0.000 0.980 259 D CA 1.371 55.372 54.000 0.001 0.000 0.842 259 D CB -0.121 40.739 40.800 0.100 0.000 0.948 259 D HN 0.801 nan 8.370 nan 0.000 0.472 260 W N 0.141 121.509 121.300 0.113 0.000 2.937 260 W HA 0.133 4.795 4.660 0.003 0.000 0.245 260 W C 0.281 176.796 176.519 -0.006 0.000 1.306 260 W CA -0.266 57.120 57.345 0.069 0.000 1.470 260 W CB -0.556 29.000 29.460 0.160 0.000 1.132 260 W HN -0.144 nan 8.180 nan 0.000 0.675 261 N N 2.839 121.350 118.700 -0.316 0.000 2.804 261 N HA 0.189 4.931 4.740 0.002 0.000 0.251 261 N C -2.630 172.858 175.510 -0.036 0.000 1.250 261 N CA -1.329 51.606 53.050 -0.192 0.000 0.820 261 N CB 1.661 39.871 38.487 -0.461 0.000 1.156 261 N HN -0.269 nan 8.380 nan 0.000 0.512 262 P HA 0.039 nan 4.420 nan 0.000 0.274 262 P C 0.075 177.152 177.300 -0.372 0.000 1.256 262 P CA -0.294 62.734 63.100 -0.120 0.000 0.795 262 P CB 1.234 32.866 31.700 -0.113 0.000 1.038 263 V N 2.473 122.019 119.914 -0.614 0.000 2.557 263 V HA 0.009 4.130 4.120 0.002 0.000 0.301 263 V C -1.613 174.075 176.094 -0.676 0.000 1.026 263 V CA -0.547 61.049 62.300 -1.173 0.000 1.137 263 V CB -0.827 30.576 31.823 -0.699 0.000 0.917 263 V HN 0.610 nan 8.190 nan 0.000 0.484 264 P HA 0.156 nan 4.420 nan 0.000 0.271 264 P C 0.708 177.876 177.300 -0.220 0.000 1.244 264 P CA -0.365 62.544 63.100 -0.319 0.000 0.793 264 P CB 0.619 32.177 31.700 -0.238 0.000 0.984 265 K N 0.567 120.884 120.400 -0.139 0.000 2.147 265 K HA -0.156 4.165 4.320 0.002 0.000 0.205 265 K C 1.083 177.635 176.600 -0.080 0.000 1.049 265 K CA 1.784 58.012 56.287 -0.099 0.000 0.936 265 K CB -0.378 32.079 32.500 -0.071 0.000 0.722 265 K HN 0.602 nan 8.250 nan 0.000 0.446 266 D N -1.036 119.319 120.400 -0.076 0.000 2.340 266 D HA 0.018 4.659 4.640 0.002 0.000 0.220 266 D C 1.115 177.391 176.300 -0.040 0.000 1.039 266 D CA 0.786 54.755 54.000 -0.050 0.000 0.866 266 D CB 0.337 41.115 40.800 -0.037 0.000 0.913 266 D HN 0.270 nan 8.370 nan 0.000 0.523 267 G N -0.406 108.356 108.800 -0.063 0.000 2.241 267 G HA2 -0.200 3.761 3.960 0.002 0.000 0.244 267 G HA3 -0.200 3.761 3.960 0.002 0.000 0.244 267 G C 1.297 176.240 174.900 0.072 0.000 0.998 267 G CA 0.412 45.515 45.100 0.005 0.000 0.621 267 G HN 1.377 nan 8.290 nan 0.000 0.519 268 G N -0.919 107.889 108.800 0.014 0.000 2.179 268 G HA2 -0.201 3.760 3.960 0.002 0.000 0.260 268 G HA3 -0.201 3.760 3.960 0.002 0.000 0.260 268 G C 0.833 175.851 174.900 0.195 0.000 0.977 268 G CA 1.224 46.390 45.100 0.109 0.000 0.641 268 G HN 1.060 nan 8.290 nan 0.000 0.533 269 M N 1.736 121.419 119.600 0.139 0.000 2.576 269 M HA 0.206 4.687 4.480 0.002 0.000 0.322 269 M C 1.992 178.316 176.300 0.039 0.000 1.184 269 M CA 1.168 56.531 55.300 0.105 0.000 0.967 269 M CB -0.201 32.454 32.600 0.092 0.000 1.372 269 M HN 0.459 nan 8.290 nan 0.000 0.509 270 T N -2.624 111.946 114.554 0.026 0.000 3.129 270 T HA 0.205 4.556 4.350 0.002 0.000 0.251 270 T C 1.017 175.713 174.700 -0.007 0.000 1.117 270 T CA 0.302 62.404 62.100 0.003 0.000 1.034 270 T CB 0.040 68.905 68.868 -0.005 0.000 0.968 270 T HN 0.332 nan 8.240 nan 0.000 0.526 271 G N 1.772 110.566 108.800 -0.009 0.000 2.588 271 G HA2 0.438 4.399 3.960 0.002 0.000 0.278 271 G HA3 0.438 4.399 3.960 0.002 0.000 0.278 271 G C 0.148 175.034 174.900 -0.024 0.000 1.307 271 G CA -0.207 44.877 45.100 -0.027 0.000 1.016 271 G HN 0.618 nan 8.290 nan 0.000 0.503 272 S N -0.842 114.840 115.700 -0.030 0.000 2.580 272 S HA 0.081 4.552 4.470 0.002 0.000 0.266 272 S C 1.511 176.097 174.600 -0.024 0.000 1.354 272 S CA 0.236 58.422 58.200 -0.023 0.000 1.008 272 S CB 1.176 64.362 63.200 -0.023 0.000 0.898 272 S HN 0.624 nan 8.310 nan 0.000 0.555 273 K N 1.095 121.485 120.400 -0.017 0.000 2.059 273 K HA -0.241 4.080 4.320 0.002 0.000 0.212 273 K C 2.121 178.707 176.600 -0.024 0.000 1.050 273 K CA 2.404 58.681 56.287 -0.017 0.000 0.927 273 K CB -0.715 31.779 32.500 -0.010 0.000 0.714 273 K HN 0.864 nan 8.250 nan 0.000 0.447 274 E N -0.279 119.906 120.200 -0.023 0.000 2.051 274 E HA -0.212 4.139 4.350 0.002 0.000 0.192 274 E C 1.304 177.874 176.600 -0.051 0.000 0.991 274 E CA 1.632 58.013 56.400 -0.031 0.000 0.799 274 E CB -0.140 29.547 29.700 -0.022 0.000 0.748 274 E HN 0.339 nan 8.360 nan 0.000 0.449 275 D N 0.264 120.629 120.400 -0.059 0.000 2.144 275 D HA -0.134 4.508 4.640 0.002 0.000 0.199 275 D C 1.762 178.014 176.300 -0.079 0.000 0.984 275 D CA 0.915 54.860 54.000 -0.092 0.000 0.834 275 D CB -0.164 40.576 40.800 -0.099 0.000 0.955 275 D HN 0.177 nan 8.370 nan 0.000 0.465 276 R N -0.309 120.160 120.500 -0.052 0.000 2.313 276 R HA 0.091 4.433 4.340 0.002 0.000 0.199 276 R C 0.111 176.383 176.300 -0.045 0.000 0.958 276 R CA 0.406 56.483 56.100 -0.039 0.000 1.047 276 R CB 0.328 30.617 30.300 -0.018 0.000 0.955 276 R HN -0.006 nan 8.270 nan 0.000 0.481 277 T N 0.392 114.914 114.554 -0.054 0.000 2.829 277 T HA 0.233 4.585 4.350 0.002 0.000 0.280 277 T C -0.248 174.402 174.700 -0.084 0.000 0.999 277 T CA -0.406 61.661 62.100 -0.055 0.000 0.983 277 T CB 2.474 71.316 68.868 -0.044 0.000 0.968 277 T HN -0.141 nan 8.240 nan 0.000 0.446 278 T N 3.318 117.818 114.554 -0.090 0.000 2.806 278 T HA 0.525 4.877 4.350 0.002 0.000 0.290 278 T C 0.007 174.587 174.700 -0.200 0.000 0.966 278 T CA -0.404 61.593 62.100 -0.172 0.000 1.060 278 T CB 0.836 69.617 68.868 -0.145 0.000 0.927 278 T HN 0.511 nan 8.240 nan 0.000 0.485 279 T N 3.348 117.724 114.554 -0.298 0.000 2.824 279 T HA 0.477 4.829 4.350 0.002 0.000 0.282 279 T C -1.182 173.402 174.700 -0.193 0.000 0.993 279 T CA -0.509 61.515 62.100 -0.127 0.000 0.967 279 T CB 0.577 69.470 68.868 0.042 0.000 0.960 279 T HN 0.460 nan 8.240 nan 0.000 0.441 280 Y N 2.491 122.760 120.300 -0.052 0.000 2.388 280 Y HA 0.328 4.880 4.550 0.002 0.000 0.328 280 Y C 1.356 177.221 175.900 -0.059 0.000 0.963 280 Y CA -1.074 56.969 58.100 -0.094 0.000 1.240 280 Y CB 0.792 39.113 38.460 -0.232 0.000 1.118 280 Y HN 0.524 nan 8.280 nan 0.000 0.484 281 N N 3.038 121.719 118.700 -0.031 0.000 2.289 281 N HA -0.109 4.632 4.740 0.002 0.000 0.184 281 N C -0.401 175.270 175.510 0.269 0.000 1.016 281 N CA 1.171 54.189 53.050 -0.055 0.000 0.872 281 N CB 0.161 38.410 38.487 -0.396 0.000 0.973 281 N HN 0.760 nan 8.380 nan 0.000 0.433 282 W N -2.662 118.778 121.300 0.233 0.000 3.161 282 W HA 0.497 5.159 4.660 0.003 0.000 0.314 282 W C -1.872 174.753 176.519 0.176 0.000 1.245 282 W CA -0.741 56.725 57.345 0.202 0.000 1.191 282 W CB 0.501 29.982 29.460 0.035 0.000 1.392 282 W HN -0.485 nan 8.180 nan 0.000 0.568 283 V N 2.318 122.543 119.914 0.518 0.000 2.588 283 V HA 0.606 4.728 4.120 0.002 0.000 0.304 283 V C -0.486 175.852 176.094 0.406 0.000 1.042 283 V CA -0.849 61.724 62.300 0.455 0.000 0.877 283 V CB 2.064 34.129 31.823 0.404 0.000 0.996 283 V HN 0.563 nan 8.190 nan 0.000 0.425 284 R N 2.453 123.221 120.500 0.446 0.000 2.532 284 R HA 0.715 5.056 4.340 0.002 0.000 0.297 284 R C -1.037 175.274 176.300 0.018 0.000 0.984 284 R CA -0.371 55.764 56.100 0.059 0.000 0.884 284 R CB 2.260 32.562 30.300 0.005 0.000 1.182 284 R HN 0.693 nan 8.270 nan 0.000 0.442 285 S N 1.921 117.442 115.700 -0.298 0.000 2.482 285 S HA 0.582 5.054 4.470 0.002 0.000 0.303 285 S C -1.355 172.936 174.600 -0.516 0.000 1.091 285 S CA -0.745 57.291 58.200 -0.274 0.000 1.057 285 S CB 0.961 64.138 63.200 -0.038 0.000 1.031 285 S HN 0.376 nan 8.310 nan 0.000 0.485 286 W N 1.035 122.228 121.300 -0.178 0.000 2.950 286 W HA 0.559 5.220 4.660 0.002 0.000 0.340 286 W C -0.309 176.290 176.519 0.132 0.000 1.139 286 W CA -0.762 56.605 57.345 0.038 0.000 1.188 286 W CB 1.064 30.588 29.460 0.108 0.000 1.426 286 W HN 0.418 nan 8.180 nan 0.000 0.531 287 Q N 1.566 121.639 119.800 0.455 0.000 2.306 287 Q HA 0.565 4.906 4.340 0.002 0.000 0.265 287 Q C -1.286 174.940 176.000 0.376 0.000 1.022 287 Q CA -1.409 54.623 55.803 0.382 0.000 0.853 287 Q CB 2.676 31.536 28.738 0.203 0.000 1.327 287 Q HN 0.355 nan 8.270 nan 0.000 0.449 288 L N 3.530 124.860 121.223 0.178 0.000 2.260 288 L HA 0.418 4.760 4.340 0.002 0.000 0.289 288 L C -0.820 175.972 176.870 -0.130 0.000 1.057 288 L CA -0.209 54.465 54.840 -0.276 0.000 0.811 288 L CB 0.960 42.685 42.059 -0.557 0.000 1.184 288 L HN 0.500 nan 8.230 nan 0.000 0.429 289 V N 1.115 120.946 119.914 -0.138 0.000 3.113 289 V HA 0.633 4.755 4.120 0.002 0.000 0.316 289 V C -0.422 175.617 176.094 -0.091 0.000 1.125 289 V CA -1.065 61.193 62.300 -0.070 0.000 1.026 289 V CB 1.775 33.590 31.823 -0.014 0.000 1.080 289 V HN 0.600 nan 8.190 nan 0.000 0.444 290 D N 2.778 123.147 120.400 -0.052 0.000 2.450 290 D HA 0.294 4.936 4.640 0.002 0.000 0.247 290 D C 0.695 176.972 176.300 -0.040 0.000 1.162 290 D CA 0.535 54.512 54.000 -0.039 0.000 0.879 290 D CB 1.255 42.042 40.800 -0.021 0.000 1.163 290 D HN 0.947 nan 8.370 nan 0.000 0.472 291 S N 0.000 115.675 115.700 -0.041 0.000 2.498 291 S HA 0.000 4.471 4.470 0.002 0.000 0.327 291 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 291 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 291 S HN 0.000 nan 8.310 nan 0.000 0.517