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 3mx4_1_B DATA FIRST_RESID 2 DATA SEQUENCE HNKKFDRSEH VYRNDSFLEL IKDAVRFFSG TPVHSLPPPE RFQGAGVYAL DATA SEQUENCE YYTGHYSLYD EYSRINRKAY NLPIYVGKAV PAGWRQSRIS DHETRAGSEL DATA SEQUENCE SNRIREHGRN IAKTSNLDLC DFSCRFVIFE ATGSDMISTV QAALIKIYKP DATA SEQUENCE LWNTVVDGFG NHTPGAGRFA QAKSDWDVIH PGREWAEKCT GVHSEPYFIE DATA SEQUENCE ERIKQYFSKS NFT 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.356 175.328 0.046 0.000 0.993 2 H CA 0.000 56.078 56.048 0.050 0.000 1.023 2 H CB 0.000 29.787 29.762 0.041 0.000 1.292 3 N N 1.435 120.244 118.700 0.182 0.000 2.362 3 N HA 0.427 5.152 4.740 -0.025 0.000 0.298 3 N C 1.130 176.637 175.510 -0.004 0.000 1.048 3 N CA -0.010 53.082 53.050 0.069 0.000 0.858 3 N CB 1.401 39.932 38.487 0.075 0.000 1.218 3 N HN 0.788 nan 8.380 nan 0.000 0.488 4 K N 0.381 120.764 120.400 -0.029 0.000 2.195 4 K HA -0.238 4.066 4.320 -0.025 0.000 0.216 4 K C 0.975 177.540 176.600 -0.057 0.000 1.039 4 K CA 2.290 58.544 56.287 -0.054 0.000 0.940 4 K CB -0.725 31.760 32.500 -0.024 0.000 0.778 4 K HN 0.721 nan 8.250 nan 0.000 0.475 5 K N -2.712 117.687 120.400 -0.001 0.000 2.372 5 K HA 0.678 4.982 4.320 -0.025 0.000 0.251 5 K C -1.429 175.263 176.600 0.153 0.000 1.055 5 K CA -0.844 55.475 56.287 0.053 0.000 0.879 5 K CB 1.631 34.160 32.500 0.047 0.000 1.384 5 K HN 0.246 nan 8.250 nan 0.000 0.465 6 F N 1.398 121.367 119.950 0.032 0.000 2.467 6 F HA 0.313 4.824 4.527 -0.027 0.000 0.336 6 F C -0.874 174.965 175.800 0.066 0.000 1.123 6 F CA -0.510 57.530 58.000 0.065 0.000 0.964 6 F CB 1.236 40.264 39.000 0.047 0.000 1.136 6 F HN 0.255 nan 8.300 nan 0.000 0.447 7 D N 6.027 126.079 120.400 -0.580 0.000 2.330 7 D HA 0.163 4.788 4.640 -0.025 0.000 0.249 7 D C 0.892 176.963 176.300 -0.382 0.000 1.306 7 D CA -0.320 53.468 54.000 -0.353 0.000 0.956 7 D CB 0.805 41.533 40.800 -0.120 0.000 1.261 7 D HN 0.773 nan 8.370 nan 0.000 0.544 8 R N 1.517 121.715 120.500 -0.504 0.000 2.154 8 R HA -0.199 4.126 4.340 -0.025 0.000 0.248 8 R C 1.538 177.815 176.300 -0.039 0.000 1.155 8 R CA 2.173 58.103 56.100 -0.284 0.000 0.979 8 R CB 0.050 30.296 30.300 -0.090 0.000 0.869 8 R HN 0.417 nan 8.270 nan 0.000 0.452 9 S N 0.029 115.707 115.700 -0.036 0.000 2.428 9 S HA -0.082 4.373 4.470 -0.025 0.000 0.230 9 S C 1.231 175.828 174.600 -0.005 0.000 1.014 9 S CA 0.922 59.117 58.200 -0.008 0.000 0.957 9 S CB -0.047 63.143 63.200 -0.017 0.000 0.784 9 S HN 0.492 nan 8.310 nan 0.000 0.499 10 E N 0.424 120.608 120.200 -0.025 0.000 2.511 10 E HA -0.024 4.311 4.350 -0.025 0.000 0.196 10 E C 0.774 177.235 176.600 -0.231 0.000 1.066 10 E CA 0.520 56.847 56.400 -0.121 0.000 0.871 10 E CB -0.232 29.355 29.700 -0.187 0.000 0.863 10 E HN 0.768 nan 8.360 nan 0.000 0.520 11 H N -0.251 118.780 119.070 -0.065 0.000 2.755 11 H HA 0.182 4.722 4.556 -0.027 0.000 0.273 11 H C 0.043 175.377 175.328 0.010 0.000 1.055 11 H CA -0.063 55.965 56.048 -0.034 0.000 1.191 11 H CB 1.134 30.863 29.762 -0.055 0.000 1.536 11 H HN -0.077 nan 8.280 nan 0.000 0.529 12 V N 2.006 121.979 119.914 0.099 0.000 2.406 12 V HA 0.049 4.154 4.120 -0.025 0.000 0.272 12 V C -0.544 175.620 176.094 0.116 0.000 1.043 12 V CA -0.388 61.965 62.300 0.089 0.000 0.915 12 V CB 0.938 32.788 31.823 0.045 0.000 0.988 12 V HN 0.250 nan 8.190 nan 0.000 0.466 13 Y N 6.446 126.736 120.300 -0.016 0.000 2.331 13 Y HA 0.652 5.185 4.550 -0.028 0.000 0.338 13 Y C 0.358 176.238 175.900 -0.034 0.000 0.976 13 Y CA -0.715 57.368 58.100 -0.028 0.000 1.137 13 Y CB 0.848 39.285 38.460 -0.038 0.000 1.172 13 Y HN 0.604 nan 8.280 nan 0.000 0.478 14 R N 4.116 124.297 120.500 -0.531 0.000 2.670 14 R HA 0.409 4.734 4.340 -0.025 0.000 0.289 14 R C -1.354 174.512 176.300 -0.724 0.000 0.965 14 R CA -1.131 54.677 56.100 -0.486 0.000 0.899 14 R CB 1.393 31.555 30.300 -0.231 0.000 1.173 14 R HN 0.534 nan 8.270 nan 0.000 0.456 15 N N 1.573 119.993 118.700 -0.467 0.000 2.732 15 N HA 0.066 4.791 4.740 -0.025 0.000 0.247 15 N C -0.786 174.690 175.510 -0.055 0.000 1.305 15 N CA -0.060 52.834 53.050 -0.260 0.000 0.762 15 N CB 1.012 39.407 38.487 -0.153 0.000 1.361 15 N HN 0.553 nan 8.380 nan 0.000 0.545 16 D N 0.287 120.658 120.400 -0.049 0.000 2.178 16 D HA -0.083 4.542 4.640 -0.025 0.000 0.201 16 D C 1.395 177.723 176.300 0.046 0.000 0.980 16 D CA 1.138 55.138 54.000 -0.001 0.000 0.842 16 D CB 0.303 41.094 40.800 -0.015 0.000 0.948 16 D HN 0.406 nan 8.370 nan 0.000 0.472 17 S N 0.278 116.007 115.700 0.049 0.000 2.374 17 S HA -0.198 4.257 4.470 -0.025 0.000 0.227 17 S C 1.710 176.374 174.600 0.106 0.000 1.037 17 S CA 0.680 58.916 58.200 0.060 0.000 1.024 17 S CB -0.396 62.830 63.200 0.042 0.000 0.861 17 S HN 0.239 nan 8.310 nan 0.000 0.456 18 F N 2.096 122.048 119.950 0.003 0.000 2.146 18 F HA 0.003 4.511 4.527 -0.031 0.000 0.298 18 F C 1.878 177.689 175.800 0.018 0.000 1.096 18 F CA 0.960 58.974 58.000 0.025 0.000 1.275 18 F CB -0.471 38.557 39.000 0.047 0.000 1.008 18 F HN 0.098 nan 8.300 nan 0.000 0.480 19 L N -0.118 121.282 121.223 0.295 0.000 2.079 19 L HA -0.224 4.101 4.340 -0.025 0.000 0.210 19 L C 2.332 179.275 176.870 0.122 0.000 1.081 19 L CA 1.648 56.593 54.840 0.174 0.000 0.752 19 L CB -0.927 41.180 42.059 0.081 0.000 0.896 19 L HN 0.205 nan 8.230 nan 0.000 0.433 20 E N 0.145 120.399 120.200 0.089 0.000 2.110 20 E HA -0.225 4.110 4.350 -0.025 0.000 0.193 20 E C 2.258 178.890 176.600 0.053 0.000 0.988 20 E CA 0.807 57.242 56.400 0.059 0.000 0.804 20 E CB -0.292 29.430 29.700 0.037 0.000 0.745 20 E HN 0.319 nan 8.360 nan 0.000 0.458 21 L N 1.762 123.004 121.223 0.032 0.000 2.043 21 L HA -0.181 4.144 4.340 -0.025 0.000 0.212 21 L C 2.196 179.089 176.870 0.040 0.000 1.075 21 L CA 1.644 56.472 54.840 -0.019 0.000 0.752 21 L CB -0.713 41.243 42.059 -0.170 0.000 0.891 21 L HN 0.130 nan 8.230 nan 0.000 0.432 22 I N -0.373 120.255 120.570 0.098 0.000 2.315 22 I HA -0.288 3.867 4.170 -0.025 0.000 0.248 22 I C 2.595 178.783 176.117 0.119 0.000 1.117 22 I CA 1.043 62.422 61.300 0.132 0.000 1.404 22 I CB -0.400 37.707 38.000 0.179 0.000 1.071 22 I HN 0.259 nan 8.210 nan 0.000 0.419 23 K N 0.878 121.337 120.400 0.099 0.000 2.148 23 K HA -0.249 4.056 4.320 -0.025 0.000 0.204 23 K C 1.620 178.286 176.600 0.109 0.000 1.050 23 K CA 1.947 58.288 56.287 0.089 0.000 0.942 23 K CB -0.122 32.418 32.500 0.066 0.000 0.724 23 K HN 0.291 nan 8.250 nan 0.000 0.446 24 D N -0.177 120.284 120.400 0.102 0.000 2.117 24 D HA -0.094 4.531 4.640 -0.025 0.000 0.198 24 D C 1.663 178.076 176.300 0.189 0.000 0.982 24 D CA 1.281 55.349 54.000 0.114 0.000 0.828 24 D CB 0.061 40.900 40.800 0.064 0.000 0.967 24 D HN 0.253 nan 8.370 nan 0.000 0.464 25 A N -0.246 122.699 122.820 0.208 0.000 2.015 25 A HA -0.056 4.249 4.320 -0.025 0.000 0.219 25 A C 2.361 180.184 177.584 0.399 0.000 1.163 25 A CA 1.056 53.296 52.037 0.338 0.000 0.646 25 A CB -0.546 18.689 19.000 0.390 0.000 0.806 25 A HN 0.249 nan 8.150 nan 0.000 0.448 26 V N -0.276 119.804 119.914 0.277 0.000 2.379 26 V HA -0.177 3.928 4.120 -0.025 0.000 0.245 26 V C 2.630 178.894 176.094 0.283 0.000 1.044 26 V CA 1.806 64.260 62.300 0.257 0.000 1.036 26 V CB -0.650 31.262 31.823 0.149 0.000 0.664 26 V HN 0.502 nan 8.190 nan 0.000 0.453 27 R N -1.033 119.603 120.500 0.228 0.000 2.081 27 R HA -0.184 4.141 4.340 -0.025 0.000 0.235 27 R C 2.240 178.674 176.300 0.223 0.000 1.131 27 R CA 1.914 58.133 56.100 0.198 0.000 0.960 27 R CB -0.585 29.802 30.300 0.146 0.000 0.856 27 R HN 0.530 nan 8.270 nan 0.000 0.436 28 F N 0.774 120.798 119.950 0.124 0.000 2.095 28 F HA -0.268 4.241 4.527 -0.030 0.000 0.298 28 F C 2.031 177.893 175.800 0.103 0.000 1.104 28 F CA 1.473 59.522 58.000 0.082 0.000 1.232 28 F CB -0.648 38.389 39.000 0.060 0.000 0.987 28 F HN -0.055 nan 8.300 nan 0.000 0.475 29 F N 0.629 120.576 119.950 -0.006 0.000 2.102 29 F HA -0.207 4.311 4.527 -0.016 0.000 0.298 29 F C 2.531 178.258 175.800 -0.122 0.000 1.105 29 F CA 2.015 59.962 58.000 -0.088 0.000 1.239 29 F CB -0.780 38.302 39.000 0.137 0.000 0.991 29 F HN -0.091 nan 8.300 nan 0.000 0.474 30 S N -0.088 115.787 115.700 0.293 0.000 2.423 30 S HA -0.186 4.269 4.470 -0.025 0.000 0.238 30 S C 1.894 176.470 174.600 -0.039 0.000 1.028 30 S CA 1.213 59.522 58.200 0.182 0.000 1.000 30 S CB -0.966 62.363 63.200 0.216 0.000 0.797 30 S HN 0.616 nan 8.310 nan 0.000 0.487 31 G N 1.272 109.976 108.800 -0.160 0.000 3.233 31 G HA2 0.220 4.164 3.960 -0.025 0.000 0.234 31 G HA3 0.220 4.164 3.960 -0.025 0.000 0.234 31 G C 0.414 175.101 174.900 -0.355 0.000 1.137 31 G CA 0.044 45.020 45.100 -0.206 0.000 0.763 31 G HN 0.536 nan 8.290 nan 0.000 0.549 32 T N -0.307 113.930 114.554 -0.528 0.000 2.868 32 T HA 0.485 4.820 4.350 -0.025 0.000 0.292 32 T C -2.759 171.650 174.700 -0.484 0.000 1.028 32 T CA -1.644 60.089 62.100 -0.612 0.000 1.059 32 T CB 1.700 70.062 68.868 -0.844 0.000 0.991 32 T HN -0.158 nan 8.240 nan 0.000 0.531 33 P HA 0.268 nan 4.420 nan 0.000 0.268 33 P C -0.644 176.329 177.300 -0.544 0.000 1.204 33 P CA -0.467 62.356 63.100 -0.461 0.000 0.768 33 P CB 0.360 31.797 31.700 -0.438 0.000 0.842 34 V N 4.360 123.946 119.914 -0.545 0.000 2.607 34 V HA 0.247 4.352 4.120 -0.025 0.000 0.289 34 V C 0.302 176.020 176.094 -0.628 0.000 1.053 34 V CA 0.058 62.025 62.300 -0.555 0.000 0.996 34 V CB 0.282 31.648 31.823 -0.762 0.000 0.995 34 V HN 0.629 nan 8.190 nan 0.000 0.476 35 H N 0.460 119.434 119.070 -0.160 0.000 2.908 35 H HA 0.535 5.075 4.556 -0.027 0.000 0.350 35 H C 0.216 175.533 175.328 -0.018 0.000 1.217 35 H CA -0.365 55.650 56.048 -0.055 0.000 1.168 35 H CB 1.625 31.417 29.762 0.051 0.000 1.891 35 H HN 0.777 nan 8.280 nan 0.000 0.566 36 S N 0.677 116.498 115.700 0.201 0.000 2.580 36 S HA 0.113 4.568 4.470 -0.025 0.000 0.266 36 S C -0.287 174.423 174.600 0.184 0.000 1.354 36 S CA -0.603 57.693 58.200 0.159 0.000 1.008 36 S CB 0.505 63.786 63.200 0.135 0.000 0.898 36 S HN 0.424 nan 8.310 nan 0.000 0.555 37 L N 2.357 123.692 121.223 0.187 0.000 2.318 37 L HA 0.595 4.920 4.340 -0.025 0.000 0.277 37 L C -2.515 174.432 176.870 0.129 0.000 1.008 37 L CA -2.091 52.858 54.840 0.180 0.000 0.846 37 L CB 1.090 43.293 42.059 0.241 0.000 1.220 37 L HN 0.549 nan 8.230 nan 0.000 0.423 38 P HA 0.440 nan 4.420 nan 0.000 0.276 38 P C -2.814 174.534 177.300 0.080 0.000 1.252 38 P CA -1.759 61.380 63.100 0.066 0.000 0.802 38 P CB -0.187 31.520 31.700 0.012 0.000 1.035 39 P HA 0.069 nan 4.420 nan 0.000 0.269 39 P C -1.541 175.754 177.300 -0.008 0.000 1.217 39 P CA -0.874 62.247 63.100 0.035 0.000 0.783 39 P CB -0.836 30.907 31.700 0.071 0.000 0.898 40 P HA -0.114 nan 4.420 nan 0.000 0.222 40 P C -0.096 177.198 177.300 -0.011 0.000 1.147 40 P CA 1.525 64.609 63.100 -0.026 0.000 0.790 40 P CB 0.298 31.977 31.700 -0.035 0.000 0.780 41 E N -0.802 119.399 120.200 0.002 0.000 2.369 41 E HA 0.463 4.798 4.350 -0.025 0.000 0.270 41 E C -0.459 176.213 176.600 0.121 0.000 0.909 41 E CA -1.191 55.237 56.400 0.048 0.000 0.775 41 E CB 1.687 31.417 29.700 0.050 0.000 1.270 41 E HN -0.090 nan 8.360 nan 0.000 0.445 42 R N 0.995 121.517 120.500 0.037 0.000 2.582 42 R HA 0.481 4.806 4.340 -0.025 0.000 0.271 42 R C -0.364 175.977 176.300 0.068 0.000 1.078 42 R CA -0.118 55.939 56.100 -0.071 0.000 1.127 42 R CB 0.175 30.402 30.300 -0.122 0.000 1.038 42 R HN 0.537 nan 8.270 nan 0.000 0.500 43 F N -2.313 117.587 119.950 -0.083 0.000 2.668 43 F HA 0.372 4.881 4.527 -0.030 0.000 0.309 43 F C -0.893 174.881 175.800 -0.045 0.000 1.117 43 F CA -1.441 56.531 58.000 -0.046 0.000 0.951 43 F CB 1.175 40.160 39.000 -0.026 0.000 1.323 43 F HN 0.254 nan 8.300 nan 0.000 0.451 44 Q N 0.882 120.774 119.800 0.154 0.000 2.221 44 Q HA 0.708 5.033 4.340 -0.025 0.000 0.242 44 Q C -0.073 176.050 176.000 0.204 0.000 0.940 44 Q CA -0.349 55.499 55.803 0.075 0.000 0.896 44 Q CB 1.782 30.559 28.738 0.065 0.000 1.226 44 Q HN 1.265 nan 8.270 nan 0.000 0.463 45 G N -0.515 108.359 108.800 0.123 0.000 2.357 45 G HA2 0.329 4.274 3.960 -0.025 0.000 0.643 45 G HA3 0.329 4.274 3.960 -0.025 0.000 0.643 45 G C -1.766 173.233 174.900 0.165 0.000 1.358 45 G CA -0.486 44.719 45.100 0.176 0.000 0.986 45 G HN 0.736 nan 8.290 nan 0.000 0.620 46 A N -0.814 122.124 122.820 0.196 0.000 2.386 46 A HA 1.260 5.565 4.320 -0.025 0.000 0.308 46 A C 0.758 178.544 177.584 0.337 0.000 1.128 46 A CA 0.648 52.812 52.037 0.212 0.000 0.789 46 A CB 1.556 20.644 19.000 0.146 0.000 1.325 46 A HN 2.892 nan 8.150 nan 0.000 0.437 47 G N -1.596 107.436 108.800 0.387 0.000 2.441 47 G HA2 0.489 4.434 3.960 -0.025 0.000 0.222 47 G HA3 0.489 4.434 3.960 -0.025 0.000 0.222 47 G C -1.505 173.703 174.900 0.513 0.000 1.254 47 G CA 0.219 45.669 45.100 0.585 0.000 0.959 47 G HN 1.426 nan 8.290 nan 0.000 0.474 48 V N 0.753 121.050 119.914 0.638 0.000 2.864 48 V HA 0.869 4.974 4.120 -0.025 0.000 0.314 48 V C -0.651 175.861 176.094 0.696 0.000 1.073 48 V CA -0.472 62.121 62.300 0.487 0.000 0.956 48 V CB 1.441 33.466 31.823 0.337 0.000 1.023 48 V HN 1.277 nan 8.190 nan 0.000 0.435 49 Y N 0.724 121.276 120.300 0.421 0.000 2.597 49 Y HA 0.941 5.481 4.550 -0.016 0.000 0.340 49 Y C -0.566 175.544 175.900 0.349 0.000 1.097 49 Y CA -1.255 57.149 58.100 0.507 0.000 1.037 49 Y CB 1.720 40.429 38.460 0.416 0.000 1.305 49 Y HN 0.775 nan 8.280 nan 0.000 0.463 50 A N 2.281 125.395 122.820 0.490 0.000 2.414 50 A HA 0.779 5.083 4.320 -0.025 0.000 0.306 50 A C -2.183 175.444 177.584 0.071 0.000 1.054 50 A CA -0.728 51.370 52.037 0.101 0.000 0.724 50 A CB 1.419 20.430 19.000 0.018 0.000 1.267 50 A HN 0.585 nan 8.150 nan 0.000 0.418 51 L N 2.080 123.266 121.223 -0.062 0.000 2.307 51 L HA 0.575 4.900 4.340 -0.025 0.000 0.284 51 L C -0.984 175.707 176.870 -0.298 0.000 1.023 51 L CA -0.308 54.556 54.840 0.040 0.000 0.810 51 L CB 0.656 42.857 42.059 0.237 0.000 1.231 51 L HN 0.647 nan 8.230 nan 0.000 0.423 52 Y N 2.424 122.775 120.300 0.085 0.000 2.468 52 Y HA 0.499 5.037 4.550 -0.019 0.000 0.342 52 Y C -0.689 175.118 175.900 -0.155 0.000 1.021 52 Y CA -0.624 57.455 58.100 -0.036 0.000 1.079 52 Y CB 1.792 40.320 38.460 0.113 0.000 1.226 52 Y HN 0.434 nan 8.280 nan 0.000 0.460 53 Y N 1.291 121.346 120.300 -0.409 0.000 2.393 53 Y HA 0.425 4.960 4.550 -0.025 0.000 0.341 53 Y C 0.475 176.181 175.900 -0.324 0.000 0.988 53 Y CA -1.107 56.577 58.100 -0.693 0.000 1.078 53 Y CB 1.820 39.707 38.460 -0.955 0.000 1.203 53 Y HN 0.696 nan 8.280 nan 0.000 0.453 54 T N 0.703 114.808 114.554 -0.749 0.000 3.170 54 T HA 0.398 4.733 4.350 -0.025 0.000 0.288 54 T C 0.680 174.889 174.700 -0.820 0.000 0.992 54 T CA 0.111 61.879 62.100 -0.554 0.000 0.909 54 T CB -0.237 68.461 68.868 -0.282 0.000 1.133 54 T HN 0.742 nan 8.240 nan 0.000 0.530 55 G N 0.333 108.232 108.800 -1.501 0.000 2.494 55 G HA2 0.407 4.352 3.960 -0.025 0.000 0.270 55 G HA3 0.407 4.352 3.960 -0.025 0.000 0.270 55 G C 0.143 174.646 174.900 -0.662 0.000 1.423 55 G CA -0.488 43.986 45.100 -1.042 0.000 1.055 55 G HN 0.524 nan 8.290 nan 0.000 0.536 56 H N -1.794 117.352 119.070 0.126 0.000 3.230 56 H HA 0.075 4.617 4.556 -0.024 0.000 0.259 56 H C -0.524 174.957 175.328 0.255 0.000 1.195 56 H CA -0.687 55.464 56.048 0.172 0.000 1.112 56 H CB 0.231 30.038 29.762 0.074 0.000 1.638 56 H HN 0.428 nan 8.280 nan 0.000 0.624 57 Y N 3.982 124.507 120.300 0.374 0.000 2.802 57 Y HA -0.162 4.373 4.550 -0.025 0.000 0.333 57 Y C 1.670 177.653 175.900 0.138 0.000 1.244 57 Y CA 0.220 58.460 58.100 0.233 0.000 1.558 57 Y CB 0.826 39.417 38.460 0.219 0.000 1.233 57 Y HN 0.137 nan 8.280 nan 0.000 0.547 58 S N 4.913 120.328 115.700 -0.476 0.000 2.372 58 S HA -0.307 4.147 4.470 -0.025 0.000 0.227 58 S C 1.767 176.156 174.600 -0.352 0.000 1.044 58 S CA 1.972 59.970 58.200 -0.337 0.000 1.050 58 S CB -0.768 62.251 63.200 -0.302 0.000 0.901 58 S HN 0.809 nan 8.310 nan 0.000 0.447 59 L N -1.045 119.790 121.223 -0.647 0.000 2.275 59 L HA -0.004 4.321 4.340 -0.025 0.000 0.215 59 L C 1.717 178.664 176.870 0.127 0.000 1.119 59 L CA 1.018 55.691 54.840 -0.279 0.000 0.790 59 L CB -0.489 41.373 42.059 -0.328 0.000 0.919 59 L HN 0.331 nan 8.230 nan 0.000 0.443 60 Y N -1.903 118.468 120.300 0.118 0.000 2.531 60 Y HA 0.078 4.614 4.550 -0.023 0.000 0.249 60 Y C 1.710 177.734 175.900 0.207 0.000 1.168 60 Y CA -1.025 57.252 58.100 0.295 0.000 1.226 60 Y CB -0.474 38.241 38.460 0.425 0.000 1.177 60 Y HN 0.091 nan 8.280 nan 0.000 0.527 61 D N 1.116 121.612 120.400 0.161 0.000 2.149 61 D HA -0.224 4.401 4.640 -0.025 0.000 0.198 61 D C 1.998 178.276 176.300 -0.037 0.000 0.990 61 D CA 1.494 55.553 54.000 0.098 0.000 0.839 61 D CB 0.205 41.034 40.800 0.048 0.000 0.948 61 D HN 0.457 nan 8.370 nan 0.000 0.460 62 E N -1.402 118.624 120.200 -0.290 0.000 2.147 62 E HA -0.255 4.080 4.350 -0.025 0.000 0.199 62 E C 1.709 178.198 176.600 -0.185 0.000 1.005 62 E CA 1.020 57.182 56.400 -0.398 0.000 0.810 62 E CB -0.219 28.905 29.700 -0.961 0.000 0.736 62 E HN 0.448 nan 8.360 nan 0.000 0.460 63 Y N 0.411 120.705 120.300 -0.010 0.000 2.315 63 Y HA -0.213 4.322 4.550 -0.025 0.000 0.288 63 Y C 2.752 178.621 175.900 -0.053 0.000 1.154 63 Y CA 1.368 59.511 58.100 0.072 0.000 1.229 63 Y CB -0.505 38.074 38.460 0.199 0.000 0.980 63 Y HN 0.180 nan 8.280 nan 0.000 0.540 64 S N -0.022 115.687 115.700 0.015 0.000 2.447 64 S HA -0.119 4.336 4.470 -0.025 0.000 0.233 64 S C 1.826 176.384 174.600 -0.070 0.000 1.006 64 S CA 0.715 58.829 58.200 -0.143 0.000 0.957 64 S CB -0.215 62.772 63.200 -0.354 0.000 0.773 64 S HN 0.482 nan 8.310 nan 0.000 0.507 65 R N 0.601 121.084 120.500 -0.027 0.000 2.090 65 R HA 0.354 4.679 4.340 -0.025 0.000 0.219 65 R C 2.229 178.524 176.300 -0.009 0.000 1.100 65 R CA 0.954 57.042 56.100 -0.020 0.000 0.991 65 R CB -0.515 29.774 30.300 -0.018 0.000 0.893 65 R HN 0.387 nan 8.270 nan 0.000 0.443 66 I N 1.668 122.256 120.570 0.030 0.000 2.315 66 I HA -0.224 3.931 4.170 -0.025 0.000 0.248 66 I C 0.694 176.834 176.117 0.039 0.000 1.117 66 I CA 1.415 62.757 61.300 0.070 0.000 1.404 66 I CB -0.205 37.893 38.000 0.164 0.000 1.071 66 I HN 0.221 nan 8.210 nan 0.000 0.419 67 N N 0.200 118.907 118.700 0.012 0.000 2.378 67 N HA 0.085 4.810 4.740 -0.025 0.000 0.243 67 N C 1.445 176.805 175.510 -0.250 0.000 1.137 67 N CA -0.232 52.744 53.050 -0.123 0.000 0.862 67 N CB 0.337 38.777 38.487 -0.078 0.000 1.116 67 N HN 0.199 nan 8.380 nan 0.000 0.499 68 R N 1.123 121.524 120.500 -0.165 0.000 2.057 68 R HA -0.067 4.257 4.340 -0.025 0.000 0.229 68 R C 2.212 178.393 176.300 -0.197 0.000 1.136 68 R CA 1.576 57.579 56.100 -0.162 0.000 0.952 68 R CB 0.090 30.337 30.300 -0.090 0.000 0.848 68 R HN 0.158 nan 8.270 nan 0.000 0.430 69 K N -0.449 119.847 120.400 -0.173 0.000 2.354 69 K HA 0.403 4.708 4.320 -0.025 0.000 0.194 69 K C 0.241 176.717 176.600 -0.207 0.000 1.045 69 K CA 0.765 56.959 56.287 -0.154 0.000 1.026 69 K CB 0.878 33.322 32.500 -0.093 0.000 0.866 69 K HN 0.431 nan 8.250 nan 0.000 0.530 70 A N -0.810 121.846 122.820 -0.273 0.000 2.606 70 A HA 0.658 4.963 4.320 -0.025 0.000 0.293 70 A C -1.535 175.764 177.584 -0.475 0.000 1.082 70 A CA -0.725 51.126 52.037 -0.311 0.000 0.685 70 A CB 0.557 19.475 19.000 -0.137 0.000 1.284 70 A HN 0.253 nan 8.150 nan 0.000 0.408 71 Y N 2.421 122.569 120.300 -0.253 0.000 2.568 71 Y HA 0.107 4.642 4.550 -0.025 0.000 0.338 71 Y C 1.227 176.917 175.900 -0.350 0.000 1.245 71 Y CA -0.072 57.751 58.100 -0.461 0.000 1.667 71 Y CB -0.104 37.857 38.460 -0.832 0.000 1.568 71 Y HN 0.677 nan 8.280 nan 0.000 0.471 72 N N 1.111 119.794 118.700 -0.028 0.000 2.349 72 N HA 0.029 4.754 4.740 -0.025 0.000 0.180 72 N C -0.357 175.263 175.510 0.184 0.000 1.024 72 N CA 0.461 53.567 53.050 0.094 0.000 0.869 72 N CB 0.276 38.822 38.487 0.099 0.000 1.022 72 N HN 0.315 nan 8.380 nan 0.000 0.433 73 L N 2.622 124.010 121.223 0.275 0.000 2.319 73 L HA 0.535 4.860 4.340 -0.025 0.000 0.281 73 L C -2.703 174.280 176.870 0.189 0.000 1.005 73 L CA -2.140 52.851 54.840 0.252 0.000 0.828 73 L CB 1.710 44.001 42.059 0.387 0.000 1.227 73 L HN -0.094 nan 8.230 nan 0.000 0.415 74 P HA 0.273 nan 4.420 nan 0.000 0.278 74 P C 0.595 177.717 177.300 -0.297 0.000 1.238 74 P CA -0.125 62.688 63.100 -0.478 0.000 0.794 74 P CB 1.310 32.654 31.700 -0.594 0.000 0.955 75 I N 1.053 121.338 120.570 -0.476 0.000 3.427 75 I HA 0.109 4.264 4.170 -0.025 0.000 0.288 75 I C -0.341 175.583 176.117 -0.321 0.000 1.249 75 I CA 0.517 61.448 61.300 -0.616 0.000 1.421 75 I CB 0.197 37.472 38.000 -1.209 0.000 1.086 75 I HN 0.233 nan 8.210 nan 0.000 0.448 76 Y N -0.748 119.354 120.300 -0.330 0.000 2.558 76 Y HA 0.507 5.044 4.550 -0.021 0.000 0.333 76 Y C -1.585 174.219 175.900 -0.160 0.000 1.125 76 Y CA -1.156 56.878 58.100 -0.111 0.000 1.039 76 Y CB 1.467 39.976 38.460 0.081 0.000 1.331 76 Y HN -0.369 nan 8.280 nan 0.000 0.456 77 V N 4.627 124.025 119.914 -0.861 0.000 2.577 77 V HA 0.885 4.990 4.120 -0.025 0.000 0.303 77 V C 0.001 175.370 176.094 -1.208 0.000 1.042 77 V CA -0.059 61.757 62.300 -0.806 0.000 0.872 77 V CB 1.370 32.906 31.823 -0.479 0.000 0.998 77 V HN 1.023 nan 8.190 nan 0.000 0.423 78 G N 3.461 111.532 108.800 -1.215 0.000 2.816 78 G HA2 0.852 4.797 3.960 -0.025 0.000 0.288 78 G HA3 0.852 4.797 3.960 -0.025 0.000 0.288 78 G C -1.215 173.334 174.900 -0.584 0.000 1.334 78 G CA -0.757 43.813 45.100 -0.884 0.000 0.978 78 G HN 0.784 nan 8.290 nan 0.000 0.493 79 K N -1.869 118.476 120.400 -0.092 0.000 2.509 79 K HA 0.799 5.104 4.320 -0.025 0.000 0.266 79 K C -1.546 175.208 176.600 0.255 0.000 0.987 79 K CA -0.991 55.361 56.287 0.109 0.000 0.868 79 K CB 2.436 34.948 32.500 0.021 0.000 1.421 79 K HN 1.005 nan 8.250 nan 0.000 0.444 80 A N 1.975 124.945 122.820 0.250 0.000 2.446 80 A HA 0.457 4.762 4.320 -0.025 0.000 0.282 80 A C -1.188 176.476 177.584 0.134 0.000 1.102 80 A CA -0.731 51.420 52.037 0.190 0.000 0.737 80 A CB 1.529 20.646 19.000 0.195 0.000 1.212 80 A HN 0.393 nan 8.150 nan 0.000 0.434 81 V N 4.301 124.264 119.914 0.080 0.000 2.834 81 V HA 0.419 4.524 4.120 -0.025 0.000 0.301 81 V C -1.793 174.313 176.094 0.020 0.000 1.066 81 V CA -1.350 60.972 62.300 0.035 0.000 1.052 81 V CB 1.613 33.439 31.823 0.005 0.000 1.021 81 V HN 0.851 nan 8.190 nan 0.000 0.480 82 P HA 0.173 nan 4.420 nan 0.000 0.272 82 P C 0.162 177.438 177.300 -0.040 0.000 1.223 82 P CA -0.092 62.997 63.100 -0.018 0.000 0.784 82 P CB 0.950 32.626 31.700 -0.040 0.000 0.923 83 A N 3.432 126.253 122.820 0.002 0.000 1.855 83 A HA 0.089 4.394 4.320 -0.025 0.000 0.215 83 A C 1.500 179.124 177.584 0.066 0.000 1.191 83 A CA 1.225 53.286 52.037 0.041 0.000 0.613 83 A CB -1.787 nan 19.000 nan 0.000 0.829 83 A HN 0.732 nan 8.150 nan 0.000 0.442 84 G N -1.352 107.469 108.800 0.036 0.000 2.939 84 G HA2 -0.013 3.932 3.960 -0.025 0.000 0.321 84 G HA3 -0.013 3.932 3.960 -0.025 0.000 0.321 84 G C -0.197 174.829 174.900 0.209 0.000 0.238 84 G CA 0.710 45.847 45.100 0.062 0.000 1.216 84 G HN 0.578 nan 8.290 nan 0.000 0.236 85 W N 1.632 122.943 121.300 0.019 0.000 2.937 85 W HA 0.424 5.066 4.660 -0.031 0.000 0.360 85 W C 0.436 176.963 176.519 0.014 0.000 1.215 85 W CA -1.437 55.918 57.345 0.016 0.000 1.183 85 W CB 0.950 30.418 29.460 0.014 0.000 1.458 85 W HN 0.521 nan 8.180 nan 0.000 0.574 86 R N 0.157 120.239 120.500 -0.697 0.000 3.963 86 R HA -0.265 4.060 4.340 -0.025 0.000 0.394 86 R C 0.631 176.635 176.300 -0.494 0.000 1.131 86 R CA 2.401 58.043 56.100 -0.765 0.000 1.059 86 R CB -2.430 27.670 30.300 -0.333 0.000 1.614 86 R HN 1.441 nan 8.270 nan 0.000 0.546 87 Q N -3.413 116.152 119.800 -0.391 0.000 2.559 87 Q HA -0.322 4.003 4.340 -0.025 0.000 0.151 87 Q C 1.737 177.708 176.000 -0.049 0.000 0.725 87 Q CA 2.840 58.540 55.803 -0.172 0.000 1.230 87 Q CB -2.447 26.170 28.738 -0.202 0.000 1.099 87 Q HN 1.252 nan 8.270 nan 0.000 1.047 88 S N -0.016 115.663 115.700 -0.036 0.000 2.462 88 S HA 0.362 4.817 4.470 -0.025 0.000 0.243 88 S C 1.539 176.162 174.600 0.038 0.000 1.003 88 S CA 2.929 61.125 58.200 -0.006 0.000 0.970 88 S CB -0.479 62.718 63.200 -0.005 0.000 0.762 88 S HN 2.168 nan 8.310 nan 0.000 0.510 89 R N -1.108 119.434 120.500 0.069 0.000 3.045 89 R HA 0.847 5.172 4.340 -0.025 0.000 0.245 89 R C 0.073 176.414 176.300 0.067 0.000 1.333 89 R CA -0.005 56.155 56.100 0.100 0.000 1.036 89 R CB -0.161 30.248 30.300 0.182 0.000 1.340 89 R HN 0.921 nan 8.270 nan 0.000 0.488 90 I N -0.377 120.222 120.570 0.049 0.000 2.781 90 I HA 0.620 4.775 4.170 -0.025 0.000 0.303 90 I C 1.122 177.249 176.117 0.017 0.000 1.161 90 I CA 0.843 62.161 61.300 0.031 0.000 1.341 90 I CB -1.131 36.879 38.000 0.018 0.000 1.585 90 I HN 2.311 nan 8.210 nan 0.000 0.567 91 S N 1.467 117.194 115.700 0.045 0.000 3.717 91 S HA -0.053 4.402 4.470 -0.025 0.000 0.289 91 S C 0.070 174.681 174.600 0.019 0.000 1.198 91 S CA 0.468 58.693 58.200 0.041 0.000 0.801 91 S CB -2.430 60.783 63.200 0.023 0.000 0.942 91 S HN 1.820 nan 8.310 nan 0.000 0.602 92 D N 0.207 120.639 120.400 0.053 0.000 5.581 92 D HA -0.119 4.506 4.640 -0.025 0.000 0.244 92 D C 0.044 176.398 176.300 0.090 0.000 1.377 92 D CA 1.205 55.269 54.000 0.107 0.000 1.413 92 D CB -0.835 40.027 40.800 0.103 0.000 0.741 92 D HN 0.798 nan 8.370 nan 0.000 0.393 93 H N 1.585 120.669 119.070 0.024 0.000 3.981 93 H HA 0.286 4.826 4.556 -0.026 0.000 0.208 93 H C 1.404 176.742 175.328 0.018 0.000 1.611 93 H CA 0.737 56.797 56.048 0.019 0.000 1.470 93 H CB -0.148 29.622 29.762 0.014 0.000 1.777 93 H HN 0.679 nan 8.280 nan 0.000 0.727 94 E N 0.099 120.357 120.200 0.095 0.000 3.750 94 E HA 0.436 4.771 4.350 -0.025 0.000 0.201 94 E C 0.946 177.570 176.600 0.039 0.000 1.214 94 E CA 0.237 56.676 56.400 0.065 0.000 0.812 94 E CB -0.373 29.364 29.700 0.062 0.000 3.152 94 E HN 0.341 nan 8.360 nan 0.000 0.575 95 T N -1.592 112.982 114.554 0.034 0.000 4.869 95 T HA 0.478 4.813 4.350 -0.025 0.000 0.304 95 T C 0.346 175.059 174.700 0.021 0.000 1.243 95 T CA 1.638 63.752 62.100 0.024 0.000 2.483 95 T CB -2.725 66.152 68.868 0.016 0.000 1.768 95 T HN 1.688 nan 8.240 nan 0.000 1.045 96 R N 0.038 120.552 120.500 0.022 0.000 2.387 96 R HA 0.969 5.294 4.340 -0.025 0.000 0.314 96 R C 0.341 176.651 176.300 0.017 0.000 0.958 96 R CA 0.325 56.436 56.100 0.017 0.000 0.846 96 R CB 0.603 nan 30.300 nan 0.000 1.147 96 R HN 2.066 nan 8.270 nan 0.000 0.447 97 A N 1.581 124.411 122.820 0.017 0.000 2.425 97 A HA 0.608 4.913 4.320 -0.025 0.000 0.249 97 A C 1.046 178.635 177.584 0.008 0.000 1.084 97 A CA 0.286 52.334 52.037 0.018 0.000 0.781 97 A CB 0.261 19.277 19.000 0.027 0.000 1.019 97 A HN 1.479 nan 8.150 nan 0.000 0.490 98 G N 0.031 108.835 108.800 0.008 0.000 2.634 98 G HA2 0.433 4.378 3.960 -0.025 0.000 0.255 98 G HA3 0.433 4.378 3.960 -0.025 0.000 0.255 98 G C 0.263 175.144 174.900 -0.032 0.000 1.205 98 G CA -0.070 45.024 45.100 -0.010 0.000 0.884 98 G HN 0.764 nan 8.290 nan 0.000 0.549 99 S N 0.186 115.840 115.700 -0.077 0.000 2.592 99 S HA 0.105 4.560 4.470 -0.025 0.000 0.243 99 S C 1.503 176.000 174.600 -0.171 0.000 1.160 99 S CA -0.439 57.664 58.200 -0.162 0.000 1.145 99 S CB 0.512 63.577 63.200 -0.224 0.000 0.909 99 S HN 0.780 nan 8.310 nan 0.000 0.487 100 E N 1.069 121.222 120.200 -0.078 0.000 2.118 100 E HA -0.177 4.158 4.350 -0.025 0.000 0.195 100 E C 1.784 178.351 176.600 -0.055 0.000 0.992 100 E CA 0.830 57.202 56.400 -0.046 0.000 0.804 100 E CB -0.441 29.267 29.700 0.013 0.000 0.741 100 E HN 0.482 nan 8.360 nan 0.000 0.458 101 L N 1.646 122.841 121.223 -0.046 0.000 1.988 101 L HA -0.106 4.219 4.340 -0.025 0.000 0.207 101 L C 2.682 179.385 176.870 -0.280 0.000 1.071 101 L CA 2.182 57.009 54.840 -0.021 0.000 0.744 101 L CB -1.133 41.033 42.059 0.178 0.000 0.893 101 L HN 0.164 nan 8.230 nan 0.000 0.433 102 S N -0.309 114.977 115.700 -0.689 0.000 2.368 102 S HA -0.303 4.152 4.470 -0.025 0.000 0.226 102 S C 1.853 176.181 174.600 -0.453 0.000 1.044 102 S CA 2.255 59.913 58.200 -0.903 0.000 1.062 102 S CB -0.631 61.762 63.200 -1.345 0.000 0.931 102 S HN 0.715 nan 8.310 nan 0.000 0.440 103 N N -0.123 118.374 118.700 -0.338 0.000 2.166 103 N HA -0.120 4.605 4.740 -0.025 0.000 0.186 103 N C 2.046 177.447 175.510 -0.183 0.000 1.019 103 N CA 1.132 54.049 53.050 -0.222 0.000 0.856 103 N CB -0.124 38.261 38.487 -0.170 0.000 0.993 103 N HN 0.217 nan 8.380 nan 0.000 0.426 104 R N 1.355 121.765 120.500 -0.151 0.000 2.075 104 R HA 0.084 4.408 4.340 -0.025 0.000 0.232 104 R C 1.859 178.081 176.300 -0.129 0.000 1.126 104 R CA 0.972 57.029 56.100 -0.071 0.000 0.963 104 R CB -0.414 29.926 30.300 0.066 0.000 0.858 104 R HN 0.223 nan 8.270 nan 0.000 0.435 105 I N 0.151 120.536 120.570 -0.308 0.000 2.179 105 I HA -0.294 3.861 4.170 -0.025 0.000 0.242 105 I C 2.217 178.261 176.117 -0.122 0.000 1.088 105 I CA 1.537 62.640 61.300 -0.328 0.000 1.357 105 I CB -0.234 37.556 38.000 -0.350 0.000 1.051 105 I HN 0.151 nan 8.210 nan 0.000 0.409 106 R N 0.256 120.668 120.500 -0.147 0.000 2.096 106 R HA -0.177 4.148 4.340 -0.025 0.000 0.235 106 R C 2.281 178.521 176.300 -0.100 0.000 1.127 106 R CA 1.152 57.190 56.100 -0.103 0.000 0.968 106 R CB -0.379 29.847 30.300 -0.122 0.000 0.861 106 R HN 0.389 nan 8.270 nan 0.000 0.440 107 E N 0.473 120.579 120.200 -0.157 0.000 2.058 107 E HA -0.209 4.126 4.350 -0.025 0.000 0.194 107 E C 1.860 178.301 176.600 -0.264 0.000 0.997 107 E CA 1.322 57.580 56.400 -0.236 0.000 0.801 107 E CB 0.003 29.501 29.700 -0.336 0.000 0.746 107 E HN 0.501 nan 8.360 nan 0.000 0.450 108 H N -0.841 118.161 119.070 -0.114 0.000 2.387 108 H HA -0.074 4.464 4.556 -0.031 0.000 0.299 108 H C 2.071 177.426 175.328 0.045 0.000 1.090 108 H CA 1.209 57.220 56.048 -0.061 0.000 1.332 108 H CB -0.424 29.378 29.762 0.066 0.000 1.386 108 H HN 0.309 nan 8.280 nan 0.000 0.516 109 G N 0.858 109.724 108.800 0.110 0.000 2.469 109 G HA2 -0.287 3.658 3.960 -0.025 0.000 0.219 109 G HA3 -0.287 3.658 3.960 -0.025 0.000 0.219 109 G C 1.974 176.893 174.900 0.031 0.000 1.150 109 G CA 0.567 45.703 45.100 0.060 0.000 0.763 109 G HN 0.326 nan 8.290 nan 0.000 0.561 110 R N -0.034 120.465 120.500 -0.003 0.000 2.092 110 R HA -0.039 4.286 4.340 -0.025 0.000 0.231 110 R C 2.452 178.758 176.300 0.010 0.000 1.119 110 R CA 1.150 57.244 56.100 -0.010 0.000 0.970 110 R CB -0.207 30.068 30.300 -0.042 0.000 0.864 110 R HN 0.254 nan 8.270 nan 0.000 0.440 111 N N 0.633 119.337 118.700 0.007 0.000 2.223 111 N HA -0.134 4.591 4.740 -0.025 0.000 0.185 111 N C 1.666 177.280 175.510 0.174 0.000 1.016 111 N CA 1.165 54.253 53.050 0.063 0.000 0.863 111 N CB -0.076 38.393 38.487 -0.029 0.000 0.983 111 N HN 0.247 nan 8.380 nan 0.000 0.429 112 I N 0.516 121.166 120.570 0.133 0.000 2.333 112 I HA -0.127 4.028 4.170 -0.025 0.000 0.246 112 I C 2.201 178.352 176.117 0.056 0.000 1.106 112 I CA 0.628 61.970 61.300 0.069 0.000 1.411 112 I CB -0.242 37.655 38.000 -0.171 0.000 1.082 112 I HN 0.033 nan 8.210 nan 0.000 0.420 113 A N 0.812 123.660 122.820 0.047 0.000 1.948 113 A HA -0.256 4.049 4.320 -0.025 0.000 0.220 113 A C 2.226 179.834 177.584 0.040 0.000 1.177 113 A CA 1.769 53.834 52.037 0.046 0.000 0.636 113 A CB -0.498 18.524 19.000 0.037 0.000 0.815 113 A HN 0.335 nan 8.150 nan 0.000 0.449 114 K N -0.008 120.416 120.400 0.040 0.000 2.439 114 K HA -0.020 4.285 4.320 -0.025 0.000 0.197 114 K C 0.867 177.474 176.600 0.012 0.000 1.041 114 K CA 0.842 57.142 56.287 0.022 0.000 0.970 114 K CB -0.249 32.257 32.500 0.011 0.000 0.773 114 K HN 0.737 nan 8.250 nan 0.000 0.479 115 T N -2.821 111.746 114.554 0.023 0.000 2.828 115 T HA 0.123 4.458 4.350 -0.025 0.000 0.290 115 T C 1.055 175.744 174.700 -0.019 0.000 1.019 115 T CA -0.628 61.458 62.100 -0.023 0.000 1.031 115 T CB 1.711 70.542 68.868 -0.062 0.000 1.001 115 T HN -0.187 nan 8.240 nan 0.000 0.531 116 S N 0.980 116.656 115.700 -0.040 0.000 2.492 116 S HA 0.042 4.496 4.470 -0.025 0.000 0.218 116 S C 1.531 176.127 174.600 -0.007 0.000 1.016 116 S CA 0.151 58.342 58.200 -0.015 0.000 0.916 116 S CB -0.206 62.982 63.200 -0.020 0.000 0.791 116 S HN 0.939 nan 8.310 nan 0.000 0.513 117 N N 0.854 119.519 118.700 -0.058 0.000 2.187 117 N HA 0.219 4.944 4.740 -0.025 0.000 0.212 117 N C -0.338 175.088 175.510 -0.140 0.000 1.152 117 N CA -0.048 52.942 53.050 -0.099 0.000 0.872 117 N CB -0.004 38.369 38.487 -0.191 0.000 1.025 117 N HN 0.234 nan 8.380 nan 0.000 0.514 118 L N -0.068 121.139 121.223 -0.027 0.000 2.408 118 L HA 0.438 4.763 4.340 -0.025 0.000 0.268 118 L C -1.267 175.743 176.870 0.234 0.000 0.986 118 L CA -1.014 53.915 54.840 0.147 0.000 0.820 118 L CB 2.199 44.339 42.059 0.135 0.000 1.303 118 L HN -0.096 nan 8.230 nan 0.000 0.411 119 D N 1.820 122.435 120.400 0.358 0.000 2.217 119 D HA 0.209 4.833 4.640 -0.025 0.000 0.243 119 D C 0.440 176.981 176.300 0.403 0.000 1.054 119 D CA -0.517 53.659 54.000 0.293 0.000 0.838 119 D CB 2.043 42.977 40.800 0.224 0.000 1.162 119 D HN 0.335 nan 8.370 nan 0.000 0.472 120 L N 3.750 125.140 121.223 0.280 0.000 2.131 120 L HA -0.095 4.230 4.340 -0.025 0.000 0.210 120 L C 1.937 179.010 176.870 0.338 0.000 1.092 120 L CA 1.503 56.516 54.840 0.287 0.000 0.759 120 L CB -0.368 41.782 42.059 0.152 0.000 0.903 120 L HN 0.626 nan 8.230 nan 0.000 0.435 121 C N -0.272 119.171 119.300 0.239 0.000 2.422 121 C HA -0.080 4.365 4.460 -0.025 0.000 0.286 121 C C 1.771 176.857 174.990 0.160 0.000 1.412 121 C CA 0.426 59.551 59.018 0.178 0.000 1.786 121 C CB -1.192 26.622 27.740 0.124 0.000 1.835 121 C HN 0.508 nan 8.230 nan 0.000 0.533 122 D N -0.596 119.917 120.400 0.188 0.000 2.328 122 D HA 0.158 4.783 4.640 -0.025 0.000 0.226 122 D C -0.015 176.173 176.300 -0.187 0.000 1.066 122 D CA 0.491 54.454 54.000 -0.062 0.000 0.861 122 D CB 0.027 40.703 40.800 -0.206 0.000 0.912 122 D HN 0.382 nan 8.370 nan 0.000 0.521 123 F N -0.052 119.975 119.950 0.128 0.000 2.522 123 F HA 0.377 4.888 4.527 -0.026 0.000 0.324 123 F C 0.674 176.557 175.800 0.138 0.000 1.077 123 F CA -0.567 57.529 58.000 0.160 0.000 0.944 123 F CB 1.851 40.959 39.000 0.179 0.000 1.175 123 F HN -0.405 nan 8.300 nan 0.000 0.468 124 S N 0.271 116.150 115.700 0.299 0.000 2.704 124 S HA 0.794 5.249 4.470 -0.025 0.000 0.296 124 S C -1.280 173.496 174.600 0.293 0.000 1.138 124 S CA -0.807 57.498 58.200 0.175 0.000 0.875 124 S CB 1.924 65.023 63.200 -0.168 0.000 1.151 124 S HN 0.844 nan 8.310 nan 0.000 0.500 125 C N 0.270 119.714 119.300 0.240 0.000 3.173 125 C HA 0.851 5.296 4.460 -0.025 0.000 0.310 125 C C -1.055 174.107 174.990 0.286 0.000 1.306 125 C CA -0.912 58.322 59.018 0.360 0.000 1.426 125 C CB 1.069 29.038 27.740 0.381 0.000 1.800 125 C HN 0.941 nan 8.230 nan 0.000 0.470 126 R N 0.616 121.327 120.500 0.351 0.000 2.740 126 R HA 0.874 5.199 4.340 -0.025 0.000 0.282 126 R C -1.330 175.074 176.300 0.174 0.000 0.969 126 R CA -0.287 55.836 56.100 0.039 0.000 0.918 126 R CB 2.080 32.283 30.300 -0.160 0.000 1.175 126 R HN 0.858 nan 8.270 nan 0.000 0.464 127 F N -1.334 118.528 119.950 -0.147 0.000 2.645 127 F HA 0.734 5.244 4.527 -0.029 0.000 0.310 127 F C -1.561 174.180 175.800 -0.099 0.000 1.102 127 F CA -1.126 56.907 58.000 0.054 0.000 0.952 127 F CB 1.241 40.379 39.000 0.230 0.000 1.326 127 F HN 0.100 nan 8.300 nan 0.000 0.456 128 V N 2.895 123.028 119.914 0.365 0.000 2.686 128 V HA 0.435 4.540 4.120 -0.025 0.000 0.306 128 V C -0.425 175.835 176.094 0.277 0.000 1.065 128 V CA -0.758 61.659 62.300 0.195 0.000 0.894 128 V CB 2.040 34.008 31.823 0.242 0.000 1.004 128 V HN 0.749 nan 8.190 nan 0.000 0.424 129 I N 4.697 125.337 120.570 0.117 0.000 2.342 129 I HA 0.406 4.561 4.170 -0.025 0.000 0.291 129 I C -0.947 175.083 176.117 -0.144 0.000 1.010 129 I CA 0.040 61.423 61.300 0.139 0.000 1.308 129 I CB 0.803 38.908 38.000 0.175 0.000 1.400 129 I HN 0.419 nan 8.210 nan 0.000 0.488 130 F N 4.887 124.939 119.950 0.169 0.000 2.402 130 F HA 0.408 4.934 4.527 -0.002 0.000 0.355 130 F C 0.406 176.247 175.800 0.068 0.000 1.123 130 F CA -0.566 57.496 58.000 0.103 0.000 1.021 130 F CB 1.136 40.196 39.000 0.099 0.000 1.160 130 F HN 0.419 nan 8.300 nan 0.000 0.451 131 E N 1.855 122.148 120.200 0.156 0.000 2.212 131 E HA 0.713 5.048 4.350 -0.025 0.000 0.270 131 E C 0.364 177.009 176.600 0.075 0.000 0.956 131 E CA -0.475 55.984 56.400 0.098 0.000 0.825 131 E CB 1.895 31.627 29.700 0.053 0.000 1.167 131 E HN 0.767 nan 8.360 nan 0.000 0.400 132 A N 1.186 124.034 122.820 0.046 0.000 5.479 132 A HA -0.329 3.976 4.320 -0.025 0.000 0.301 132 A C 1.595 179.188 177.584 0.015 0.000 1.961 132 A CA 1.720 53.769 52.037 0.021 0.000 0.716 132 A CB -2.331 16.679 19.000 0.016 0.000 1.266 132 A HN 0.713 nan 8.150 nan 0.000 0.372 133 T N 0.559 115.119 114.554 0.010 0.000 2.803 133 T HA 0.085 4.420 4.350 -0.025 0.000 0.269 133 T C 1.988 176.700 174.700 0.020 0.000 1.052 133 T CA 2.344 64.447 62.100 0.004 0.000 1.136 133 T CB -0.842 68.027 68.868 0.002 0.000 0.864 133 T HN 1.698 nan 8.240 nan 0.000 0.467 134 G N 1.677 110.508 108.800 0.053 0.000 2.470 134 G HA2 -0.208 3.736 3.960 -0.025 0.000 0.220 134 G HA3 -0.208 3.736 3.960 -0.025 0.000 0.220 134 G C 1.805 176.777 174.900 0.120 0.000 1.121 134 G CA 1.182 46.346 45.100 0.107 0.000 0.766 134 G HN 0.652 nan 8.290 nan 0.000 0.553 135 S N 0.916 116.674 115.700 0.098 0.000 2.442 135 S HA -0.112 4.342 4.470 -0.025 0.000 0.236 135 S C 1.652 176.231 174.600 -0.035 0.000 1.007 135 S CA 1.467 59.708 58.200 0.068 0.000 0.965 135 S CB -0.198 63.033 63.200 0.053 0.000 0.773 135 S HN 0.277 nan 8.310 nan 0.000 0.504 136 D N 2.270 122.647 120.400 -0.037 0.000 2.265 136 D HA -0.102 4.523 4.640 -0.025 0.000 0.208 136 D C 1.734 178.005 176.300 -0.048 0.000 0.977 136 D CA 1.423 55.399 54.000 -0.041 0.000 0.871 136 D CB -0.382 40.417 40.800 -0.001 0.000 0.925 136 D HN 0.803 nan 8.370 nan 0.000 0.485 137 M N -1.456 118.084 119.600 -0.100 0.000 2.494 137 M HA 0.203 4.668 4.480 -0.025 0.000 0.232 137 M C 1.225 177.312 176.300 -0.355 0.000 1.137 137 M CA 0.224 55.436 55.300 -0.147 0.000 1.012 137 M CB 0.186 32.722 32.600 -0.107 0.000 1.567 137 M HN -0.166 nan 8.290 nan 0.000 0.486 138 I N 0.552 120.898 120.570 -0.373 0.000 2.099 138 I HA -0.255 3.900 4.170 -0.025 0.000 0.239 138 I C 2.414 178.399 176.117 -0.221 0.000 1.066 138 I CA 1.538 62.602 61.300 -0.392 0.000 1.324 138 I CB -0.547 37.352 38.000 -0.168 0.000 1.037 138 I HN 0.406 nan 8.210 nan 0.000 0.401 139 S N 0.059 115.682 115.700 -0.129 0.000 2.374 139 S HA -0.224 4.231 4.470 -0.025 0.000 0.227 139 S C 2.022 176.565 174.600 -0.094 0.000 1.037 139 S CA 2.117 60.262 58.200 -0.093 0.000 1.024 139 S CB -0.446 62.718 63.200 -0.060 0.000 0.861 139 S HN 0.485 nan 8.310 nan 0.000 0.456 140 T N 1.700 116.203 114.554 -0.086 0.000 2.788 140 T HA -0.041 4.294 4.350 -0.025 0.000 0.268 140 T C 1.897 176.561 174.700 -0.061 0.000 1.044 140 T CA 1.159 63.230 62.100 -0.049 0.000 1.139 140 T CB -0.295 68.582 68.868 0.015 0.000 0.867 140 T HN 0.206 nan 8.240 nan 0.000 0.454 141 V N 1.503 121.348 119.914 -0.115 0.000 2.307 141 V HA -0.193 3.912 4.120 -0.025 0.000 0.245 141 V C 2.627 178.649 176.094 -0.119 0.000 1.045 141 V CA 1.832 64.076 62.300 -0.094 0.000 1.024 141 V CB -0.728 31.025 31.823 -0.118 0.000 0.651 141 V HN 0.502 nan 8.190 nan 0.000 0.449 142 Q N 0.482 120.196 119.800 -0.143 0.000 2.045 142 Q HA -0.276 4.049 4.340 -0.025 0.000 0.206 142 Q C 2.212 178.130 176.000 -0.136 0.000 0.991 142 Q CA 2.535 58.238 55.803 -0.167 0.000 0.851 142 Q CB -0.362 28.280 28.738 -0.160 0.000 0.911 142 Q HN 0.598 nan 8.270 nan 0.000 0.418 143 A N 0.549 123.309 122.820 -0.099 0.000 1.933 143 A HA -0.079 4.226 4.320 -0.025 0.000 0.218 143 A C 2.256 179.801 177.584 -0.064 0.000 1.175 143 A CA 1.665 53.657 52.037 -0.074 0.000 0.628 143 A CB -0.882 18.085 19.000 -0.055 0.000 0.814 143 A HN 0.602 nan 8.150 nan 0.000 0.444 144 A N -0.432 122.352 122.820 -0.060 0.000 1.930 144 A HA 0.066 4.371 4.320 -0.025 0.000 0.217 144 A C 2.114 179.659 177.584 -0.065 0.000 1.175 144 A CA 1.307 53.316 52.037 -0.047 0.000 0.627 144 A CB -0.473 18.515 19.000 -0.019 0.000 0.815 144 A HN 0.460 nan 8.150 nan 0.000 0.443 145 L N -0.652 120.521 121.223 -0.083 0.000 2.109 145 L HA -0.081 4.244 4.340 -0.025 0.000 0.207 145 L C 2.341 179.218 176.870 0.012 0.000 1.086 145 L CA 0.861 55.674 54.840 -0.044 0.000 0.760 145 L CB -0.386 41.574 42.059 -0.164 0.000 0.910 145 L HN 0.348 nan 8.230 nan 0.000 0.437 146 I N -0.152 120.390 120.570 -0.046 0.000 2.315 146 I HA -0.283 3.872 4.170 -0.025 0.000 0.248 146 I C 2.659 178.770 176.117 -0.011 0.000 1.117 146 I CA 1.197 62.483 61.300 -0.023 0.000 1.404 146 I CB -0.227 37.737 38.000 -0.060 0.000 1.071 146 I HN 0.245 nan 8.210 nan 0.000 0.419 147 K N 1.480 121.857 120.400 -0.039 0.000 2.097 147 K HA -0.144 4.161 4.320 -0.025 0.000 0.205 147 K C 2.099 178.653 176.600 -0.077 0.000 1.050 147 K CA 1.342 57.604 56.287 -0.042 0.000 0.938 147 K CB 0.022 32.498 32.500 -0.041 0.000 0.718 147 K HN 0.224 nan 8.250 nan 0.000 0.442 148 I N -0.129 120.345 120.570 -0.160 0.000 2.163 148 I HA -0.253 3.902 4.170 -0.025 0.000 0.240 148 I C 1.637 177.539 176.117 -0.358 0.000 1.081 148 I CA 1.236 62.337 61.300 -0.332 0.000 1.353 148 I CB -0.159 37.489 38.000 -0.588 0.000 1.054 148 I HN 0.137 nan 8.210 nan 0.000 0.407 149 Y N 0.450 120.772 120.300 0.038 0.000 2.510 149 Y HA 0.130 4.661 4.550 -0.031 0.000 0.273 149 Y C 0.725 176.677 175.900 0.086 0.000 1.119 149 Y CA -0.410 57.732 58.100 0.070 0.000 1.286 149 Y CB -0.236 38.260 38.460 0.059 0.000 1.061 149 Y HN -0.038 nan 8.280 nan 0.000 0.542 150 K N -0.099 120.401 120.400 0.166 0.000 3.278 150 K HA -0.188 4.117 4.320 -0.025 0.000 0.270 150 K C -2.887 173.856 176.600 0.237 0.000 0.955 150 K CA -0.060 56.327 56.287 0.166 0.000 0.723 150 K CB -1.251 31.332 32.500 0.138 0.000 1.382 150 K HN 0.203 nan 8.250 nan 0.000 0.461 151 P HA -0.090 nan 4.420 nan 0.000 0.265 151 P C 0.854 178.146 177.300 -0.013 0.000 1.193 151 P CA -0.324 62.825 63.100 0.083 0.000 0.765 151 P CB 0.667 32.370 31.700 0.006 0.000 0.823 152 L N 3.578 124.652 121.223 -0.248 0.000 2.021 152 L HA -0.159 4.165 4.340 -0.025 0.000 0.215 152 L C 1.279 178.219 176.870 0.117 0.000 1.074 152 L CA 2.101 56.691 54.840 -0.417 0.000 0.760 152 L CB -1.011 40.744 42.059 -0.507 0.000 0.889 152 L HN 0.449 nan 8.230 nan 0.000 0.433 153 W N -0.801 120.511 121.300 0.020 0.000 3.139 153 W HA 0.117 4.756 4.660 -0.035 0.000 0.260 153 W C 2.103 178.783 176.519 0.268 0.000 1.312 153 W CA 0.409 57.853 57.345 0.165 0.000 1.606 153 W CB -1.141 28.396 29.460 0.128 0.000 1.118 153 W HN 0.334 nan 8.180 nan 0.000 0.675 154 N N -0.964 117.973 118.700 0.395 0.000 2.436 154 N HA -0.095 4.630 4.740 -0.025 0.000 0.178 154 N C 1.912 177.518 175.510 0.160 0.000 1.026 154 N CA 2.014 55.211 53.050 0.244 0.000 0.880 154 N CB -0.268 38.262 38.487 0.072 0.000 1.061 154 N HN -0.049 nan 8.380 nan 0.000 0.434 155 T N -2.775 111.854 114.554 0.126 0.000 3.039 155 T HA 0.185 4.520 4.350 -0.025 0.000 0.250 155 T C 1.597 176.355 174.700 0.097 0.000 1.052 155 T CA 0.363 62.522 62.100 0.099 0.000 1.125 155 T CB -0.085 68.841 68.868 0.097 0.000 0.908 155 T HN -0.094 nan 8.240 nan 0.000 0.473 156 V N 0.256 120.222 119.914 0.086 0.000 3.090 156 V HA 0.361 4.466 4.120 -0.025 0.000 0.237 156 V C 0.660 176.832 176.094 0.131 0.000 1.209 156 V CA 0.029 62.381 62.300 0.086 0.000 1.209 156 V CB 1.055 32.890 31.823 0.019 0.000 0.971 156 V HN 0.303 nan 8.190 nan 0.000 0.477 157 V N 2.380 122.410 119.914 0.194 0.000 2.235 157 V HA 0.367 4.472 4.120 -0.025 0.000 0.266 157 V C -0.794 175.451 176.094 0.251 0.000 1.055 157 V CA -0.787 61.657 62.300 0.239 0.000 0.844 157 V CB 0.582 32.608 31.823 0.338 0.000 1.097 157 V HN 0.365 nan 8.190 nan 0.000 0.453 158 D N 2.616 123.134 120.400 0.198 0.000 2.400 158 D HA 0.455 5.080 4.640 -0.025 0.000 0.238 158 D C 1.250 177.663 176.300 0.189 0.000 1.157 158 D CA 1.558 55.667 54.000 0.182 0.000 0.889 158 D CB 1.399 42.284 40.800 0.142 0.000 1.199 158 D HN 0.690 nan 8.370 nan 0.000 0.436 159 G N 0.317 109.200 108.800 0.139 0.000 2.318 159 G HA2 -0.275 3.670 3.960 -0.025 0.000 0.172 159 G HA3 -0.275 3.670 3.960 -0.025 0.000 0.172 159 G C 0.722 175.604 174.900 -0.030 0.000 1.002 159 G CA -0.036 45.137 45.100 0.122 0.000 0.697 159 G HN 0.421 nan 8.290 nan 0.000 0.483 160 F N 2.593 122.279 119.950 -0.441 0.000 2.234 160 F HA 0.243 4.754 4.527 -0.026 0.000 0.299 160 F C 2.185 177.698 175.800 -0.478 0.000 1.087 160 F CA 2.257 59.644 58.000 -1.022 0.000 1.340 160 F CB -0.262 37.777 39.000 -1.601 0.000 1.031 160 F HN 0.128 nan 8.300 nan 0.000 0.500 161 G N 0.046 108.696 108.800 -0.250 0.000 2.679 161 G HA2 -0.140 3.805 3.960 -0.025 0.000 0.212 161 G HA3 -0.140 3.805 3.960 -0.025 0.000 0.212 161 G C 0.294 175.159 174.900 -0.058 0.000 1.137 161 G CA -0.254 44.815 45.100 -0.052 0.000 0.787 161 G HN 0.380 nan 8.290 nan 0.000 0.534 162 N N 0.511 119.180 118.700 -0.052 0.000 2.483 162 N HA 0.147 4.872 4.740 -0.025 0.000 0.264 162 N C -0.092 175.437 175.510 0.033 0.000 1.197 162 N CA -0.142 52.898 53.050 -0.017 0.000 0.927 162 N CB 0.531 39.090 38.487 0.120 0.000 1.065 162 N HN 0.418 nan 8.380 nan 0.000 0.461 163 H N 0.345 119.282 119.070 -0.221 0.000 2.581 163 H HA 0.079 4.628 4.556 -0.011 0.000 0.369 163 H C 0.390 175.225 175.328 -0.821 0.000 1.351 163 H CA -0.733 55.103 56.048 -0.353 0.000 1.434 163 H CB 0.642 30.237 29.762 -0.279 0.000 1.558 163 H HN 0.418 nan 8.280 nan 0.000 0.608 164 T N 3.045 116.975 114.554 -1.039 0.000 2.819 164 T HA -0.078 4.257 4.350 -0.025 0.000 0.282 164 T C -1.439 172.802 174.700 -0.765 0.000 1.013 164 T CA -0.847 60.341 62.100 -1.520 0.000 1.159 164 T CB 0.180 68.573 68.868 -0.792 0.000 1.007 164 T HN 0.522 nan 8.240 nan 0.000 0.514 165 P HA 0.080 nan 4.420 nan 0.000 0.218 165 P C 0.946 178.143 177.300 -0.172 0.000 1.149 165 P CA 1.312 64.244 63.100 -0.281 0.000 0.817 165 P CB -0.207 31.412 31.700 -0.135 0.000 0.785 166 G N -1.285 107.418 108.800 -0.161 0.000 2.746 166 G HA2 -0.026 3.919 3.960 -0.025 0.000 0.685 166 G HA3 -0.026 3.919 3.960 -0.025 0.000 0.685 166 G C 0.880 175.801 174.900 0.034 0.000 1.350 166 G CA -0.389 44.671 45.100 -0.066 0.000 0.837 166 G HN 0.252 nan 8.290 nan 0.000 0.564 167 A N -0.366 122.483 122.820 0.049 0.000 2.019 167 A HA 0.292 4.597 4.320 -0.025 0.000 0.219 167 A C 2.672 180.366 177.584 0.183 0.000 1.164 167 A CA 2.481 54.581 52.037 0.104 0.000 0.644 167 A CB -0.602 18.421 19.000 0.039 0.000 0.805 167 A HN 2.369 nan 8.150 nan 0.000 0.449 168 G N -1.432 107.434 108.800 0.109 0.000 2.920 168 G HA2 0.090 4.035 3.960 -0.025 0.000 0.208 168 G HA3 0.090 4.035 3.960 -0.025 0.000 0.208 168 G C 1.162 176.107 174.900 0.076 0.000 1.159 168 G CA 0.127 45.290 45.100 0.104 0.000 0.784 168 G HN 0.516 nan 8.290 nan 0.000 0.535 169 R N -0.361 120.186 120.500 0.079 0.000 2.592 169 R HA 0.151 4.475 4.340 -0.025 0.000 0.439 169 R C 1.283 177.566 176.300 -0.029 0.000 0.995 169 R CA -0.330 55.754 56.100 -0.026 0.000 1.141 169 R CB -0.143 30.138 30.300 -0.032 0.000 1.495 169 R HN 0.440 nan 8.270 nan 0.000 0.579 170 F N -0.100 119.864 119.950 0.023 0.000 2.333 170 F HA 0.097 4.609 4.527 -0.025 0.000 0.300 170 F C 1.940 177.774 175.800 0.057 0.000 1.083 170 F CA 0.877 58.908 58.000 0.051 0.000 1.395 170 F CB -0.202 38.827 39.000 0.048 0.000 1.056 170 F HN -0.094 nan 8.300 nan 0.000 0.529 171 A N 1.097 123.252 122.820 -1.108 0.000 2.070 171 A HA -0.122 4.183 4.320 -0.025 0.000 0.220 171 A C 1.478 178.919 177.584 -0.237 0.000 1.159 171 A CA 0.821 52.438 52.037 -0.701 0.000 0.656 171 A CB -1.022 17.580 19.000 -0.663 0.000 0.800 171 A HN 0.726 nan 8.150 nan 0.000 0.453 172 Q N -0.630 119.081 119.800 -0.149 0.000 2.454 172 Q HA 0.524 4.849 4.340 -0.025 0.000 0.247 172 Q C 0.078 176.105 176.000 0.045 0.000 1.028 172 Q CA -0.188 55.595 55.803 -0.033 0.000 0.910 172 Q CB 0.485 29.217 28.738 -0.010 0.000 1.276 172 Q HN 0.301 nan 8.270 nan 0.000 0.489 173 A N 1.905 124.765 122.820 0.068 0.000 2.388 173 A HA 0.235 4.540 4.320 -0.025 0.000 0.257 173 A C -0.016 177.663 177.584 0.159 0.000 1.095 173 A CA -0.612 51.500 52.037 0.124 0.000 0.791 173 A CB 0.326 19.398 19.000 0.119 0.000 1.029 173 A HN 0.781 nan 8.150 nan 0.000 0.489 174 K N 1.867 122.376 120.400 0.182 0.000 2.295 174 K HA 0.267 4.572 4.320 -0.025 0.000 0.270 174 K C 0.229 176.898 176.600 0.116 0.000 1.011 174 K CA 0.290 56.662 56.287 0.142 0.000 0.953 174 K CB 0.536 33.062 32.500 0.045 0.000 0.956 174 K HN 0.730 nan 8.250 nan 0.000 0.477 175 S N 1.978 117.762 115.700 0.139 0.000 2.593 175 S HA 0.006 4.461 4.470 -0.025 0.000 0.269 175 S C 0.402 175.059 174.600 0.095 0.000 1.334 175 S CA -0.298 57.986 58.200 0.142 0.000 1.015 175 S CB 0.988 64.305 63.200 0.196 0.000 0.912 175 S HN 0.670 nan 8.310 nan 0.000 0.541 176 D N 0.705 121.169 120.400 0.107 0.000 2.158 176 D HA -0.116 4.509 4.640 -0.025 0.000 0.197 176 D C 1.255 177.580 176.300 0.043 0.000 0.995 176 D CA 1.377 55.419 54.000 0.070 0.000 0.846 176 D CB -0.393 40.470 40.800 0.106 0.000 0.941 176 D HN 0.839 nan 8.370 nan 0.000 0.456 177 W N 1.929 123.189 121.300 -0.065 0.000 2.358 177 W HA -0.150 4.502 4.660 -0.012 0.000 0.303 177 W C 1.739 178.182 176.519 -0.127 0.000 1.208 177 W CA 1.401 58.674 57.345 -0.121 0.000 1.274 177 W CB -0.004 29.352 29.460 -0.174 0.000 1.138 177 W HN -0.108 nan 8.180 nan 0.000 0.515 178 D N -0.206 120.280 120.400 0.143 0.000 2.219 178 D HA -0.190 4.434 4.640 -0.025 0.000 0.205 178 D C 2.270 178.422 176.300 -0.247 0.000 0.970 178 D CA 1.879 55.845 54.000 -0.057 0.000 0.851 178 D CB -0.527 40.246 40.800 -0.045 0.000 0.943 178 D HN 0.328 nan 8.370 nan 0.000 0.488 179 V N 1.048 120.810 119.914 -0.253 0.000 2.591 179 V HA -0.136 3.969 4.120 -0.025 0.000 0.249 179 V C 2.095 178.003 176.094 -0.311 0.000 1.053 179 V CA 1.074 63.191 62.300 -0.306 0.000 1.068 179 V CB -0.465 31.157 31.823 -0.335 0.000 0.689 179 V HN 0.196 nan 8.190 nan 0.000 0.462 180 I N -2.283 118.031 120.570 -0.428 0.000 3.427 180 I HA 0.261 4.416 4.170 -0.025 0.000 0.288 180 I C 1.187 176.785 176.117 -0.866 0.000 1.249 180 I CA 0.667 61.628 61.300 -0.564 0.000 1.421 180 I CB -0.335 37.348 38.000 -0.527 0.000 1.086 180 I HN 0.227 nan 8.210 nan 0.000 0.448 181 H N 3.095 121.751 119.070 -0.690 0.000 2.355 181 H HA 0.455 4.995 4.556 -0.026 0.000 0.232 181 H C -2.493 172.473 175.328 -0.605 0.000 1.422 181 H CA -2.242 53.301 56.048 -0.841 0.000 1.261 181 H CB -0.284 28.534 29.762 -1.574 0.000 1.595 181 H HN 0.229 nan 8.280 nan 0.000 0.529 182 P HA 0.227 nan 4.420 nan 0.000 0.272 182 P C 0.561 177.774 177.300 -0.145 0.000 1.230 182 P CA -0.139 62.839 63.100 -0.203 0.000 0.788 182 P CB 1.410 33.012 31.700 -0.163 0.000 0.949 183 G N 1.570 110.304 108.800 -0.111 0.000 2.753 183 G HA2 0.409 4.354 3.960 -0.025 0.000 0.282 183 G HA3 0.409 4.354 3.960 -0.025 0.000 0.282 183 G C -0.686 174.128 174.900 -0.144 0.000 1.512 183 G CA -0.716 44.301 45.100 -0.139 0.000 1.076 183 G HN 0.280 nan 8.290 nan 0.000 0.545 184 R N 1.544 121.905 120.500 -0.232 0.000 2.537 184 R HA 0.166 4.491 4.340 -0.025 0.000 0.280 184 R C 0.858 176.882 176.300 -0.460 0.000 1.058 184 R CA -0.183 55.680 56.100 -0.394 0.000 1.057 184 R CB 1.629 31.486 30.300 -0.738 0.000 0.973 184 R HN 0.667 nan 8.270 nan 0.000 0.438 185 E N 3.136 123.177 120.200 -0.265 0.000 2.216 185 E HA -0.115 4.220 4.350 -0.025 0.000 0.192 185 E C 1.217 177.793 176.600 -0.039 0.000 0.988 185 E CA 0.997 57.331 56.400 -0.110 0.000 0.834 185 E CB 0.165 29.860 29.700 -0.008 0.000 0.772 185 E HN 0.728 nan 8.360 nan 0.000 0.479 186 W N -0.543 120.771 121.300 0.023 0.000 2.425 186 W HA 0.096 4.740 4.660 -0.026 0.000 0.277 186 W C 1.668 178.215 176.519 0.048 0.000 1.231 186 W CA 0.669 58.033 57.345 0.032 0.000 1.248 186 W CB -0.669 28.806 29.460 0.026 0.000 1.117 186 W HN 0.033 nan 8.180 nan 0.000 0.568 187 A N 1.832 124.441 122.820 -0.351 0.000 1.972 187 A HA -0.220 4.085 4.320 -0.025 0.000 0.219 187 A C 1.783 179.356 177.584 -0.019 0.000 1.169 187 A CA 1.895 53.787 52.037 -0.242 0.000 0.635 187 A CB -0.854 17.809 19.000 -0.561 0.000 0.810 187 A HN 0.385 nan 8.150 nan 0.000 0.446 188 E N -0.494 119.685 120.200 -0.035 0.000 2.516 188 E HA -0.035 4.300 4.350 -0.025 0.000 0.199 188 E C 1.311 177.963 176.600 0.086 0.000 1.069 188 E CA 0.592 57.002 56.400 0.018 0.000 0.876 188 E CB 0.059 29.752 29.700 -0.012 0.000 0.843 188 E HN 0.593 nan 8.360 nan 0.000 0.530 189 K N -0.576 119.912 120.400 0.147 0.000 2.358 189 K HA 0.166 4.471 4.320 -0.025 0.000 0.197 189 K C -0.179 176.572 176.600 0.252 0.000 1.025 189 K CA -0.167 56.226 56.287 0.177 0.000 1.104 189 K CB 0.645 33.251 32.500 0.177 0.000 0.855 189 K HN 0.034 nan 8.250 nan 0.000 0.531 190 C N 2.518 121.967 119.300 0.248 0.000 2.566 190 C HA 0.053 4.498 4.460 -0.025 0.000 0.393 190 C C 1.982 177.097 174.990 0.209 0.000 1.309 190 C CA -0.286 58.879 59.018 0.245 0.000 1.801 190 C CB 0.119 27.999 27.740 0.233 0.000 2.493 190 C HN 0.516 nan 8.230 nan 0.000 0.575 191 T N 0.379 115.056 114.554 0.205 0.000 3.081 191 T HA 0.150 4.485 4.350 -0.025 0.000 0.250 191 T C 1.008 175.759 174.700 0.086 0.000 1.100 191 T CA 0.391 62.587 62.100 0.159 0.000 1.038 191 T CB 0.002 68.994 68.868 0.207 0.000 0.962 191 T HN 0.786 nan 8.240 nan 0.000 0.516 192 G N 1.257 110.094 108.800 0.061 0.000 2.667 192 G HA2 0.432 4.377 3.960 -0.025 0.000 0.250 192 G HA3 0.432 4.377 3.960 -0.025 0.000 0.250 192 G C -0.408 174.517 174.900 0.043 0.000 1.212 192 G CA -0.592 44.528 45.100 0.034 0.000 0.874 192 G HN 0.337 nan 8.290 nan 0.000 0.561 193 V N 2.129 122.043 119.914 0.000 0.000 2.427 193 V HA 0.262 4.367 4.120 -0.025 0.000 0.268 193 V C 0.371 176.449 176.094 -0.025 0.000 1.046 193 V CA -0.372 61.888 62.300 -0.066 0.000 0.970 193 V CB -0.157 31.631 31.823 -0.059 0.000 1.001 193 V HN 0.924 nan 8.190 nan 0.000 0.476 194 H N 1.874 120.965 119.070 0.034 0.000 2.615 194 H HA 0.690 5.231 4.556 -0.025 0.000 0.346 194 H C 0.185 175.539 175.328 0.045 0.000 1.200 194 H CA -1.041 55.032 56.048 0.041 0.000 1.264 194 H CB 0.532 30.322 29.762 0.047 0.000 1.699 194 H HN 0.447 nan 8.280 nan 0.000 0.567 195 S N 0.785 116.661 115.700 0.293 0.000 2.568 195 S HA 0.043 4.498 4.470 -0.025 0.000 0.282 195 S C 0.137 174.941 174.600 0.339 0.000 1.338 195 S CA -0.461 57.877 58.200 0.231 0.000 1.045 195 S CB 0.202 63.511 63.200 0.181 0.000 0.873 195 S HN 0.566 nan 8.310 nan 0.000 0.516 196 E N 2.221 122.596 120.200 0.291 0.000 2.366 196 E HA 0.235 4.569 4.350 -0.025 0.000 0.266 196 E C -1.610 175.156 176.600 0.278 0.000 1.051 196 E CA -2.257 54.330 56.400 0.312 0.000 0.884 196 E CB 0.391 30.290 29.700 0.332 0.000 1.006 196 E HN 0.211 nan 8.360 nan 0.000 0.417 197 P HA -0.184 nan 4.420 nan 0.000 0.215 197 P C 1.097 178.449 177.300 0.088 0.000 1.153 197 P CA 1.129 64.287 63.100 0.096 0.000 0.853 197 P CB -0.091 31.636 31.700 0.045 0.000 0.788 198 Y N -0.474 119.803 120.300 -0.038 0.000 2.139 198 Y HA -0.265 4.270 4.550 -0.025 0.000 0.282 198 Y C 1.932 177.675 175.900 -0.262 0.000 1.179 198 Y CA 1.655 59.636 58.100 -0.199 0.000 1.161 198 Y CB -1.031 37.218 38.460 -0.351 0.000 0.970 198 Y HN -0.170 nan 8.280 nan 0.000 0.511 199 F N -0.508 119.511 119.950 0.115 0.000 2.325 199 F HA -0.109 4.403 4.527 -0.026 0.000 0.299 199 F C 2.054 177.843 175.800 -0.018 0.000 1.090 199 F CA 1.247 59.270 58.000 0.038 0.000 1.392 199 F CB -0.429 38.647 39.000 0.126 0.000 1.053 199 F HN 0.033 nan 8.300 nan 0.000 0.521 200 I N -0.559 120.093 120.570 0.137 0.000 2.584 200 I HA -0.142 4.013 4.170 -0.025 0.000 0.255 200 I C 2.006 178.140 176.117 0.030 0.000 1.145 200 I CA 0.908 62.263 61.300 0.091 0.000 1.462 200 I CB -0.383 37.663 38.000 0.076 0.000 1.102 200 I HN 0.089 nan 8.210 nan 0.000 0.433 201 E N 0.760 120.929 120.200 -0.052 0.000 2.072 201 E HA -0.182 4.153 4.350 -0.025 0.000 0.191 201 E C 1.999 178.535 176.600 -0.106 0.000 0.985 201 E CA 0.834 57.185 56.400 -0.082 0.000 0.801 201 E CB -0.050 29.564 29.700 -0.144 0.000 0.750 201 E HN 0.382 nan 8.360 nan 0.000 0.452 202 E N 1.027 121.087 120.200 -0.233 0.000 2.097 202 E HA -0.197 4.137 4.350 -0.025 0.000 0.196 202 E C 2.062 178.648 176.600 -0.022 0.000 1.000 202 E CA 1.000 57.289 56.400 -0.186 0.000 0.804 202 E CB -0.225 29.294 29.700 -0.302 0.000 0.740 202 E HN 0.240 nan 8.360 nan 0.000 0.454 203 R N 0.155 120.674 120.500 0.032 0.000 2.096 203 R HA -0.048 4.277 4.340 -0.025 0.000 0.235 203 R C 2.586 178.950 176.300 0.108 0.000 1.127 203 R CA 0.970 57.118 56.100 0.081 0.000 0.968 203 R CB -0.314 30.047 30.300 0.101 0.000 0.861 203 R HN 0.208 nan 8.270 nan 0.000 0.440 204 I N 0.762 121.406 120.570 0.123 0.000 2.202 204 I HA -0.276 3.879 4.170 -0.025 0.000 0.242 204 I C 2.152 178.426 176.117 0.261 0.000 1.091 204 I CA 1.395 62.813 61.300 0.197 0.000 1.368 204 I CB -0.206 37.963 38.000 0.282 0.000 1.058 204 I HN 0.090 nan 8.210 nan 0.000 0.410 205 K N 0.301 120.820 120.400 0.198 0.000 2.063 205 K HA -0.254 4.051 4.320 -0.025 0.000 0.208 205 K C 2.220 178.922 176.600 0.171 0.000 1.048 205 K CA 1.437 57.845 56.287 0.202 0.000 0.928 205 K CB -0.158 32.388 32.500 0.076 0.000 0.713 205 K HN 0.323 nan 8.250 nan 0.000 0.442 206 Q N -0.500 119.364 119.800 0.108 0.000 2.123 206 Q HA -0.178 4.147 4.340 -0.025 0.000 0.199 206 Q C 1.871 177.894 176.000 0.037 0.000 0.966 206 Q CA 1.160 57.001 55.803 0.064 0.000 0.845 206 Q CB -0.040 28.731 28.738 0.055 0.000 0.907 206 Q HN 0.373 nan 8.270 nan 0.000 0.439 207 Y N -0.202 120.035 120.300 -0.104 0.000 2.193 207 Y HA -0.271 4.264 4.550 -0.025 0.000 0.285 207 Y C 1.321 177.018 175.900 -0.338 0.000 1.166 207 Y CA 1.789 59.736 58.100 -0.255 0.000 1.181 207 Y CB -0.185 38.053 38.460 -0.371 0.000 0.976 207 Y HN 0.107 nan 8.280 nan 0.000 0.520 208 F N -1.033 118.934 119.950 0.028 0.000 2.512 208 F HA -0.016 4.497 4.527 -0.023 0.000 0.296 208 F C 2.703 178.440 175.800 -0.106 0.000 1.110 208 F CA 1.063 59.014 58.000 -0.081 0.000 1.446 208 F CB -0.528 38.472 39.000 0.000 0.000 1.092 208 F HN 0.179 nan 8.300 nan 0.000 0.554 209 S N -1.295 114.456 115.700 0.084 0.000 2.483 209 S HA 0.113 4.568 4.470 -0.025 0.000 0.221 209 S C 0.812 175.400 174.600 -0.019 0.000 1.030 209 S CA -0.108 58.119 58.200 0.045 0.000 0.925 209 S CB -0.021 63.213 63.200 0.056 0.000 0.795 209 S HN -0.004 nan 8.310 nan 0.000 0.511 210 K N 2.254 122.613 120.400 -0.068 0.000 2.159 210 K HA 0.395 4.700 4.320 -0.025 0.000 0.266 210 K C -0.490 175.992 176.600 -0.196 0.000 0.975 210 K CA -0.229 56.003 56.287 -0.093 0.000 0.865 210 K CB 1.715 34.174 32.500 -0.068 0.000 1.087 210 K HN 0.270 nan 8.250 nan 0.000 0.446 211 S N 1.167 116.760 115.700 -0.178 0.000 2.562 211 S HA 0.075 4.530 4.470 -0.025 0.000 0.281 211 S C 0.803 175.162 174.600 -0.403 0.000 1.333 211 S CA 0.329 58.333 58.200 -0.327 0.000 1.052 211 S CB 0.104 63.241 63.200 -0.105 0.000 0.884 211 S HN 0.748 nan 8.310 nan 0.000 0.506 212 N N 3.506 121.777 118.700 -0.715 0.000 2.238 212 N HA 0.328 5.053 4.740 -0.025 0.000 0.235 212 N C -0.309 174.982 175.510 -0.366 0.000 1.209 212 N CA -0.408 52.355 53.050 -0.479 0.000 0.879 212 N CB -0.028 38.176 38.487 -0.470 0.000 1.136 212 N HN 0.498 nan 8.380 nan 0.000 0.517 213 F N 1.184 121.107 119.950 -0.045 0.000 2.389 213 F HA 0.633 5.145 4.527 -0.025 0.000 0.337 213 F C 1.673 177.457 175.800 -0.026 0.000 1.112 213 F CA 0.124 58.103 58.000 -0.034 0.000 1.192 213 F CB 0.310 39.293 39.000 -0.029 0.000 1.185 213 F HN 0.509 nan 8.300 nan 0.000 0.552 214 T N 0.000 114.661 114.554 0.179 0.000 3.816 214 T HA 0.000 4.335 4.350 -0.025 0.000 0.228 214 T CA 0.000 62.150 62.100 0.083 0.000 1.349 214 T CB 0.000 68.907 68.868 0.065 0.000 0.612 214 T HN 0.000 nan 8.240 nan 0.000 0.658