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 2w11_1_A DATA FIRST_RESID -4 DATA SEQUENCE PRGSHMIILA FDIFGTVLDT STVIQEFRNK QLEYTWLLTI MGKYVEFEEI DATA SEQUENCE TKITLRYILK VRGEESKFDE ELNKWKNLKA YEDTKYLKEI SEIAEVYALS DATA SEQUENCE NGSINEVKQH LERNGLLRYF KGIFSAESVK EYKPSPKVYK YFLDSIGAKE DATA SEQUENCE AFLVSSNAFD VIGAKNAGMR SIFVNRKNTI VDPIGGKPDV IVNDFKELYE DATA SEQUENCE WILRYK 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 -4 P HA 0.000 nan 4.420 nan 0.000 0.216 -4 P C 0.000 177.310 177.300 0.017 0.000 1.155 -4 P CA 0.000 63.109 63.100 0.015 0.000 0.800 -4 P CB 0.000 31.707 31.700 0.012 0.000 0.726 -3 R N -0.125 120.386 120.500 0.018 0.000 2.517 -3 R HA 0.578 4.943 4.340 0.041 0.000 0.250 -3 R C 0.888 177.206 176.300 0.030 0.000 1.213 -3 R CA 0.105 56.217 56.100 0.019 0.000 1.146 -3 R CB 0.011 30.320 30.300 0.014 0.000 1.279 -3 R HN 0.144 nan 8.270 nan 0.000 0.597 -2 G N 0.259 109.079 108.800 0.034 0.000 2.225 -2 G HA2 -0.290 3.694 3.960 0.041 0.000 0.267 -2 G HA3 -0.290 3.694 3.960 0.041 0.000 0.267 -2 G C 0.281 175.224 174.900 0.072 0.000 1.024 -2 G CA 0.710 45.841 45.100 0.051 0.000 0.784 -2 G HN 0.486 nan 8.290 nan 0.000 0.507 -1 S N -0.138 115.602 115.700 0.066 0.000 2.889 -1 S HA 0.016 4.511 4.470 0.041 0.000 0.235 -1 S C 0.688 175.366 174.600 0.130 0.000 0.978 -1 S CA 0.521 58.765 58.200 0.074 0.000 1.010 -1 S CB -0.254 62.973 63.200 0.045 0.000 0.799 -1 S HN 0.764 nan 8.310 nan 0.000 0.534 0 H N 0.691 119.769 119.070 0.013 0.000 2.718 0 H HA 0.414 4.995 4.556 0.040 0.000 0.295 0 H C -0.516 174.852 175.328 0.067 0.000 1.051 0 H CA -0.714 55.344 56.048 0.017 0.000 1.260 0 H CB 0.289 30.032 29.762 -0.032 0.000 1.403 0 H HN 0.209 nan 8.280 nan 0.000 0.488 1 M N 6.583 126.218 119.600 0.060 0.000 2.162 1 M HA 0.275 4.780 4.480 0.041 0.000 0.356 1 M C -1.126 175.161 176.300 -0.021 0.000 1.303 1 M CA -0.295 55.021 55.300 0.027 0.000 1.116 1 M CB 0.239 32.890 32.600 0.084 0.000 1.632 1 M HN 0.579 nan 8.290 nan 0.000 0.469 2 I N 6.354 126.932 120.570 0.013 0.000 2.355 2 I HA 0.340 4.534 4.170 0.041 0.000 0.288 2 I C -0.658 175.585 176.117 0.211 0.000 0.999 2 I CA -0.642 60.737 61.300 0.132 0.000 1.163 2 I CB 1.287 39.336 38.000 0.082 0.000 1.316 2 I HN 0.517 nan 8.210 nan 0.000 0.454 3 I N 7.622 128.367 120.570 0.291 0.000 2.330 3 I HA 0.403 4.597 4.170 0.041 0.000 0.289 3 I C -0.279 176.051 176.117 0.355 0.000 1.001 3 I CA -0.439 61.061 61.300 0.334 0.000 1.193 3 I CB 1.176 39.339 38.000 0.272 0.000 1.345 3 I HN 0.400 nan 8.210 nan 0.000 0.461 4 L N 5.713 127.128 121.223 0.319 0.000 2.333 4 L HA 0.693 5.057 4.340 0.041 0.000 0.280 4 L C 0.199 177.144 176.870 0.124 0.000 1.004 4 L CA -0.669 54.230 54.840 0.098 0.000 0.820 4 L CB 1.937 43.926 42.059 -0.118 0.000 1.247 4 L HN 0.652 nan 8.230 nan 0.000 0.416 5 A N 3.710 126.472 122.820 -0.096 0.000 2.256 5 A HA 0.701 5.045 4.320 0.041 0.000 0.317 5 A C -0.971 176.509 177.584 -0.172 0.000 1.318 5 A CA -0.294 51.636 52.037 -0.179 0.000 0.894 5 A CB 0.087 18.712 19.000 -0.624 0.000 1.165 5 A HN 0.509 nan 8.150 nan 0.000 0.525 6 F N 1.732 121.746 119.950 0.107 0.000 2.411 6 F HA 0.246 4.799 4.527 0.044 0.000 0.355 6 F C 0.857 176.725 175.800 0.113 0.000 1.117 6 F CA -0.115 57.967 58.000 0.137 0.000 1.139 6 F CB 1.082 40.246 39.000 0.273 0.000 1.120 6 F HN 0.734 nan 8.300 nan 0.000 0.493 7 D N 2.653 123.180 120.400 0.212 0.000 2.443 7 D HA -0.002 4.662 4.640 0.041 0.000 0.234 7 D C 0.678 177.078 176.300 0.167 0.000 1.172 7 D CA 0.391 54.487 54.000 0.160 0.000 0.878 7 D CB 0.731 41.606 40.800 0.125 0.000 1.204 7 D HN 0.260 nan 8.370 nan 0.000 0.453 8 I N 1.225 121.794 120.570 -0.002 0.000 3.196 8 I HA 0.081 4.276 4.170 0.041 0.000 0.248 8 I C 0.438 176.426 176.117 -0.215 0.000 1.105 8 I CA 0.104 61.279 61.300 -0.209 0.000 1.482 8 I CB -0.942 36.713 38.000 -0.575 0.000 1.400 8 I HN 0.313 nan 8.210 nan 0.000 0.464 9 F N 2.143 122.130 119.950 0.060 0.000 2.466 9 F HA 0.483 5.033 4.527 0.039 0.000 0.363 9 F C 1.441 177.316 175.800 0.125 0.000 1.109 9 F CA 0.386 58.411 58.000 0.042 0.000 1.161 9 F CB 0.027 39.124 39.000 0.162 0.000 1.117 9 F HN 0.414 nan 8.300 nan 0.000 0.539 10 G N 2.098 111.059 108.800 0.268 0.000 2.213 10 G HA2 -0.305 3.680 3.960 0.041 0.000 0.236 10 G HA3 -0.305 3.680 3.960 0.041 0.000 0.236 10 G C 0.903 175.980 174.900 0.296 0.000 0.991 10 G CA 0.480 45.745 45.100 0.275 0.000 0.629 10 G HN 0.606 nan 8.290 nan 0.000 0.517 11 T N -0.557 114.152 114.554 0.259 0.000 3.151 11 T HA 0.277 4.651 4.350 0.041 0.000 0.239 11 T C 2.261 177.141 174.700 0.299 0.000 0.979 11 T CA 1.302 63.563 62.100 0.269 0.000 1.194 11 T CB 0.050 69.081 68.868 0.272 0.000 0.982 11 T HN 0.181 nan 8.240 nan 0.000 0.428 12 V N 1.374 121.422 119.914 0.223 0.000 2.426 12 V HA 0.274 4.418 4.120 0.041 0.000 0.242 12 V C 0.804 176.897 176.094 -0.002 0.000 1.036 12 V CA 0.910 63.264 62.300 0.090 0.000 1.044 12 V CB -0.273 31.607 31.823 0.094 0.000 0.688 12 V HN 0.311 nan 8.190 nan 0.000 0.462 13 L N 1.205 122.386 121.223 -0.071 0.000 2.307 13 L HA 0.401 4.765 4.340 0.041 0.000 0.282 13 L C -0.380 176.317 176.870 -0.289 0.000 1.051 13 L CA -0.477 54.231 54.840 -0.220 0.000 0.804 13 L CB 1.009 42.915 42.059 -0.254 0.000 1.197 13 L HN 0.113 nan 8.230 nan 0.000 0.431 14 D N 1.558 121.589 120.400 -0.615 0.000 2.352 14 D HA 0.039 4.703 4.640 0.041 0.000 0.245 14 D C 1.037 177.177 176.300 -0.266 0.000 1.224 14 D CA -0.207 53.368 54.000 -0.709 0.000 0.879 14 D CB 1.185 41.399 40.800 -0.976 0.000 1.057 14 D HN 0.618 nan 8.370 nan 0.000 0.491 15 T N -0.417 114.093 114.554 -0.074 0.000 3.107 15 T HA -0.051 4.324 4.350 0.041 0.000 0.249 15 T C 1.742 176.477 174.700 0.058 0.000 1.096 15 T CA 0.383 62.491 62.100 0.013 0.000 1.012 15 T CB -0.227 68.721 68.868 0.134 0.000 0.977 15 T HN 0.251 nan 8.240 nan 0.000 0.527 16 S N 2.142 117.861 115.700 0.032 0.000 2.442 16 S HA -0.181 4.313 4.470 0.041 0.000 0.236 16 S C 2.113 176.740 174.600 0.046 0.000 1.007 16 S CA 1.425 59.657 58.200 0.055 0.000 0.965 16 S CB -1.359 61.875 63.200 0.056 0.000 0.773 16 S HN 0.760 nan 8.310 nan 0.000 0.504 17 T N 0.338 114.906 114.554 0.023 0.000 2.985 17 T HA 0.169 4.543 4.350 0.041 0.000 0.266 17 T C 0.958 175.701 174.700 0.071 0.000 1.076 17 T CA 0.435 62.550 62.100 0.026 0.000 1.135 17 T CB -1.032 67.829 68.868 -0.012 0.000 0.890 17 T HN 0.576 nan 8.240 nan 0.000 0.480 18 V N -0.498 119.498 119.914 0.137 0.000 3.295 18 V HA 0.523 4.668 4.120 0.041 0.000 0.308 18 V C 0.513 176.729 176.094 0.202 0.000 1.068 18 V CA -1.742 60.695 62.300 0.229 0.000 1.062 18 V CB 0.425 32.542 31.823 0.490 0.000 1.162 18 V HN 0.301 nan 8.190 nan 0.000 0.456 19 I N 2.318 123.031 120.570 0.238 0.000 2.587 19 I HA 0.039 4.233 4.170 0.041 0.000 0.284 19 I C 1.480 177.698 176.117 0.169 0.000 1.134 19 I CA 0.112 61.517 61.300 0.173 0.000 1.410 19 I CB 0.849 38.929 38.000 0.133 0.000 1.392 19 I HN 0.720 nan 8.210 nan 0.000 0.545 20 Q N 4.402 124.257 119.800 0.092 0.000 2.119 20 Q HA -0.198 4.167 4.340 0.041 0.000 0.201 20 Q C 1.783 177.792 176.000 0.015 0.000 0.972 20 Q CA 1.283 57.116 55.803 0.050 0.000 0.847 20 Q CB -0.150 28.621 28.738 0.055 0.000 0.903 20 Q HN 0.675 nan 8.270 nan 0.000 0.433 21 E N -0.057 120.165 120.200 0.037 0.000 2.118 21 E HA -0.185 4.190 4.350 0.041 0.000 0.195 21 E C 1.775 178.382 176.600 0.010 0.000 0.992 21 E CA 0.838 57.252 56.400 0.023 0.000 0.804 21 E CB -0.139 29.578 29.700 0.028 0.000 0.741 21 E HN 0.368 nan 8.360 nan 0.000 0.458 22 F N 1.029 120.922 119.950 -0.095 0.000 2.113 22 F HA -0.146 4.407 4.527 0.043 0.000 0.297 22 F C 2.432 178.101 175.800 -0.219 0.000 1.103 22 F CA 1.434 59.335 58.000 -0.166 0.000 1.248 22 F CB -0.147 38.751 39.000 -0.170 0.000 0.999 22 F HN -0.107 nan 8.300 nan 0.000 0.475 23 R N 1.494 121.515 120.500 -0.799 0.000 2.091 23 R HA -0.187 4.177 4.340 0.041 0.000 0.238 23 R C 1.757 177.776 176.300 -0.468 0.000 1.136 23 R CA 2.253 57.893 56.100 -0.768 0.000 0.959 23 R CB -1.099 29.010 30.300 -0.317 0.000 0.856 23 R HN 0.371 nan 8.270 nan 0.000 0.437 24 N N 0.403 118.942 118.700 -0.269 0.000 2.188 24 N HA -0.147 4.617 4.740 0.041 0.000 0.184 24 N C 1.462 176.803 175.510 -0.281 0.000 1.018 24 N CA 1.299 54.230 53.050 -0.199 0.000 0.858 24 N CB -0.290 38.163 38.487 -0.057 0.000 0.989 24 N HN 0.167 nan 8.380 nan 0.000 0.426 25 K N 1.618 121.859 120.400 -0.264 0.000 2.057 25 K HA -0.081 4.264 4.320 0.041 0.000 0.206 25 K C 2.030 178.352 176.600 -0.464 0.000 1.050 25 K CA 0.990 57.111 56.287 -0.276 0.000 0.935 25 K CB -0.264 32.122 32.500 -0.189 0.000 0.715 25 K HN 0.200 nan 8.250 nan 0.000 0.439 26 Q N 0.195 119.648 119.800 -0.577 0.000 2.045 26 Q HA -0.215 4.149 4.340 0.041 0.000 0.206 26 Q C 2.017 177.643 176.000 -0.624 0.000 0.991 26 Q CA 2.073 57.471 55.803 -0.675 0.000 0.851 26 Q CB -0.209 27.979 28.738 -0.915 0.000 0.911 26 Q HN 0.382 nan 8.270 nan 0.000 0.418 27 L N 0.564 121.381 121.223 -0.677 0.000 2.046 27 L HA -0.204 4.160 4.340 0.041 0.000 0.208 27 L C 2.707 178.720 176.870 -1.429 0.000 1.077 27 L CA 1.721 55.931 54.840 -1.051 0.000 0.747 27 L CB -0.614 40.812 42.059 -1.056 0.000 0.896 27 L HN 0.439 nan 8.230 nan 0.000 0.432 28 E N -0.101 119.577 120.200 -0.870 0.000 2.085 28 E HA -0.281 4.094 4.350 0.041 0.000 0.194 28 E C 2.214 178.723 176.600 -0.151 0.000 0.994 28 E CA 1.661 57.826 56.400 -0.392 0.000 0.801 28 E CB -0.313 29.346 29.700 -0.068 0.000 0.743 28 E HN 0.547 nan 8.360 nan 0.000 0.453 29 Y N 0.968 121.041 120.300 -0.378 0.000 2.181 29 Y HA -0.217 4.357 4.550 0.040 0.000 0.288 29 Y C 3.021 178.763 175.900 -0.263 0.000 1.146 29 Y CA 1.451 59.388 58.100 -0.272 0.000 1.164 29 Y CB -0.214 38.073 38.460 -0.287 0.000 0.982 29 Y HN 0.346 nan 8.280 nan 0.000 0.515 30 T N -2.650 111.728 114.554 -0.294 0.000 2.759 30 T HA -0.224 4.151 4.350 0.041 0.000 0.269 30 T C 1.474 176.209 174.700 0.058 0.000 1.042 30 T CA 1.336 63.255 62.100 -0.303 0.000 1.140 30 T CB -0.557 67.949 68.868 -0.603 0.000 0.864 30 T HN 0.345 nan 8.240 nan 0.000 0.455 31 W N 1.389 122.685 121.300 -0.008 0.000 2.407 31 W HA 0.334 5.021 4.660 0.045 0.000 0.305 31 W C 2.370 178.899 176.519 0.017 0.000 1.196 31 W CA -0.531 56.817 57.345 0.005 0.000 1.311 31 W CB -1.393 28.036 29.460 -0.052 0.000 1.135 31 W HN 0.278 nan 8.180 nan 0.000 0.514 32 L N 0.004 121.342 121.223 0.191 0.000 2.012 32 L HA -0.248 4.117 4.340 0.041 0.000 0.210 32 L C 2.508 179.405 176.870 0.045 0.000 1.073 32 L CA 1.269 56.152 54.840 0.071 0.000 0.748 32 L CB -1.227 40.808 42.059 -0.041 0.000 0.891 32 L HN -0.076 nan 8.230 nan 0.000 0.431 33 L N -0.810 120.435 121.223 0.037 0.000 2.012 33 L HA -0.228 4.136 4.340 0.041 0.000 0.210 33 L C 2.656 179.610 176.870 0.139 0.000 1.073 33 L CA 1.701 56.581 54.840 0.067 0.000 0.748 33 L CB -0.992 41.124 42.059 0.094 0.000 0.891 33 L HN 0.293 nan 8.230 nan 0.000 0.431 34 T N 0.226 114.909 114.554 0.215 0.000 2.720 34 T HA -0.179 4.195 4.350 0.041 0.000 0.268 34 T C 1.894 176.675 174.700 0.136 0.000 1.037 34 T CA 1.494 63.719 62.100 0.207 0.000 1.144 34 T CB -0.271 68.767 68.868 0.284 0.000 0.864 34 T HN 0.199 nan 8.240 nan 0.000 0.444 35 I N 0.660 121.304 120.570 0.123 0.000 2.226 35 I HA -0.134 4.060 4.170 0.041 0.000 0.245 35 I C 2.336 178.486 176.117 0.056 0.000 1.100 35 I CA 1.327 62.675 61.300 0.080 0.000 1.374 35 I CB -0.309 37.732 38.000 0.069 0.000 1.057 35 I HN 0.240 nan 8.210 nan 0.000 0.413 36 M N -0.103 119.527 119.600 0.051 0.000 2.595 36 M HA 0.123 4.627 4.480 0.041 0.000 0.248 36 M C 1.386 177.709 176.300 0.039 0.000 1.119 36 M CA 0.793 56.112 55.300 0.032 0.000 1.079 36 M CB 0.067 32.674 32.600 0.011 0.000 1.472 36 M HN 0.461 nan 8.290 nan 0.000 0.501 37 G N 1.966 110.800 108.800 0.057 0.000 2.160 37 G HA2 -0.255 3.730 3.960 0.041 0.000 0.251 37 G HA3 -0.255 3.730 3.960 0.041 0.000 0.251 37 G C -0.161 174.781 174.900 0.070 0.000 1.008 37 G CA 0.195 45.330 45.100 0.058 0.000 0.724 37 G HN 0.433 nan 8.290 nan 0.000 0.514 38 K N -1.054 119.397 120.400 0.085 0.000 2.123 38 K HA 0.685 5.030 4.320 0.041 0.000 0.248 38 K C -0.932 175.779 176.600 0.184 0.000 0.969 38 K CA -1.047 55.298 56.287 0.097 0.000 0.882 38 K CB 1.749 34.275 32.500 0.044 0.000 1.080 38 K HN 0.186 nan 8.250 nan 0.000 0.441 39 Y N 0.691 121.017 120.300 0.043 0.000 2.386 39 Y HA 0.417 4.992 4.550 0.041 0.000 0.334 39 Y C -1.627 174.328 175.900 0.091 0.000 1.002 39 Y CA -0.816 57.324 58.100 0.068 0.000 1.068 39 Y CB 1.317 39.782 38.460 0.009 0.000 1.203 39 Y HN 0.265 nan 8.280 nan 0.000 0.443 40 V N 5.582 125.142 119.914 -0.590 0.000 2.709 40 V HA 0.330 4.474 4.120 0.041 0.000 0.308 40 V C -0.508 175.186 176.094 -0.667 0.000 1.062 40 V CA -1.187 60.812 62.300 -0.501 0.000 0.901 40 V CB 1.916 33.635 31.823 -0.172 0.000 1.003 40 V HN 0.722 nan 8.190 nan 0.000 0.425 41 E N 2.082 122.021 120.200 -0.435 0.000 2.415 41 E HA 0.019 4.394 4.350 0.041 0.000 0.262 41 E C 0.529 177.190 176.600 0.101 0.000 1.038 41 E CA 0.039 56.383 56.400 -0.093 0.000 0.921 41 E CB 0.943 30.686 29.700 0.072 0.000 0.950 41 E HN 0.663 nan 8.360 nan 0.000 0.438 42 F N 2.493 122.539 119.950 0.160 0.000 2.161 42 F HA -0.211 4.341 4.527 0.041 0.000 0.300 42 F C 2.299 178.105 175.800 0.009 0.000 1.089 42 F CA 1.964 60.018 58.000 0.091 0.000 1.282 42 F CB 0.129 39.266 39.000 0.228 0.000 1.010 42 F HN 0.612 nan 8.300 nan 0.000 0.485 43 E N -0.074 120.216 120.200 0.150 0.000 2.110 43 E HA -0.302 4.073 4.350 0.041 0.000 0.193 43 E C 2.085 178.633 176.600 -0.088 0.000 0.988 43 E CA 1.465 57.887 56.400 0.037 0.000 0.804 43 E CB -0.197 29.584 29.700 0.134 0.000 0.745 43 E HN 0.501 nan 8.360 nan 0.000 0.458 44 E N 0.640 120.802 120.200 -0.062 0.000 2.072 44 E HA -0.126 4.249 4.350 0.041 0.000 0.191 44 E C 1.956 178.469 176.600 -0.145 0.000 0.985 44 E CA 1.128 57.482 56.400 -0.078 0.000 0.801 44 E CB -0.194 29.477 29.700 -0.049 0.000 0.750 44 E HN 0.377 nan 8.360 nan 0.000 0.452 45 I N 0.228 120.664 120.570 -0.222 0.000 2.208 45 I HA -0.286 3.908 4.170 0.041 0.000 0.245 45 I C 2.138 178.002 176.117 -0.422 0.000 1.097 45 I CA 1.518 62.645 61.300 -0.288 0.000 1.363 45 I CB -0.424 37.344 38.000 -0.386 0.000 1.051 45 I HN 0.176 nan 8.210 nan 0.000 0.413 46 T N 0.678 114.898 114.554 -0.558 0.000 2.708 46 T HA -0.176 4.198 4.350 0.041 0.000 0.266 46 T C 1.913 176.449 174.700 -0.275 0.000 1.037 46 T CA 1.291 63.067 62.100 -0.540 0.000 1.146 46 T CB -0.124 68.306 68.868 -0.730 0.000 0.865 46 T HN 0.310 nan 8.240 nan 0.000 0.435 47 K N 0.535 120.832 120.400 -0.171 0.000 2.026 47 K HA 0.004 4.348 4.320 0.041 0.000 0.208 47 K C 2.275 178.886 176.600 0.018 0.000 1.048 47 K CA 1.221 57.522 56.287 0.022 0.000 0.929 47 K CB -0.386 32.164 32.500 0.083 0.000 0.713 47 K HN 0.323 nan 8.250 nan 0.000 0.439 48 I N 1.316 121.843 120.570 -0.072 0.000 2.179 48 I HA -0.303 3.892 4.170 0.041 0.000 0.242 48 I C 2.747 178.793 176.117 -0.118 0.000 1.088 48 I CA 1.817 63.071 61.300 -0.076 0.000 1.357 48 I CB -0.799 37.176 38.000 -0.042 0.000 1.051 48 I HN 0.358 nan 8.210 nan 0.000 0.409 49 T N -0.244 114.154 114.554 -0.259 0.000 2.821 49 T HA -0.163 4.212 4.350 0.041 0.000 0.267 49 T C 1.859 176.542 174.700 -0.029 0.000 1.046 49 T CA 0.949 62.873 62.100 -0.293 0.000 1.139 49 T CB -0.632 67.932 68.868 -0.508 0.000 0.871 49 T HN 0.208 nan 8.240 nan 0.000 0.454 50 L N 1.355 122.531 121.223 -0.079 0.000 2.017 50 L HA 0.159 4.524 4.340 0.041 0.000 0.208 50 L C 2.826 179.670 176.870 -0.042 0.000 1.073 50 L CA 1.788 56.442 54.840 -0.310 0.000 0.745 50 L CB -0.800 40.791 42.059 -0.779 0.000 0.894 50 L HN 0.219 nan 8.230 nan 0.000 0.432 51 R N -1.848 118.729 120.500 0.128 0.000 2.073 51 R HA -0.262 4.102 4.340 0.041 0.000 0.234 51 R C 2.442 178.759 176.300 0.027 0.000 1.134 51 R CA 1.973 58.124 56.100 0.086 0.000 0.952 51 R CB -0.744 29.481 30.300 -0.125 0.000 0.850 51 R HN 0.547 nan 8.270 nan 0.000 0.433 52 Y N 0.959 121.215 120.300 -0.073 0.000 2.081 52 Y HA -0.290 4.285 4.550 0.042 0.000 0.280 52 Y C 2.000 177.871 175.900 -0.049 0.000 1.163 52 Y CA 1.802 59.864 58.100 -0.064 0.000 1.135 52 Y CB -0.136 38.277 38.460 -0.078 0.000 0.970 52 Y HN 0.037 nan 8.280 nan 0.000 0.498 53 I N 0.535 121.008 120.570 -0.161 0.000 2.208 53 I HA -0.322 3.873 4.170 0.041 0.000 0.245 53 I C 2.428 178.427 176.117 -0.196 0.000 1.097 53 I CA 1.504 62.672 61.300 -0.219 0.000 1.363 53 I CB -1.460 36.522 38.000 -0.030 0.000 1.051 53 I HN 0.421 nan 8.210 nan 0.000 0.413 54 L N 0.122 121.271 121.223 -0.123 0.000 2.056 54 L HA -0.208 4.156 4.340 0.041 0.000 0.207 54 L C 2.559 179.364 176.870 -0.108 0.000 1.078 54 L CA 1.314 56.101 54.840 -0.088 0.000 0.749 54 L CB -0.597 41.447 42.059 -0.024 0.000 0.901 54 L HN 0.196 nan 8.230 nan 0.000 0.433 55 K N -0.228 120.092 120.400 -0.134 0.000 2.063 55 K HA -0.149 4.196 4.320 0.041 0.000 0.208 55 K C 2.034 178.531 176.600 -0.173 0.000 1.048 55 K CA 1.244 57.451 56.287 -0.132 0.000 0.928 55 K CB -0.223 32.209 32.500 -0.113 0.000 0.713 55 K HN 0.107 nan 8.250 nan 0.000 0.442 56 V N 1.182 120.921 119.914 -0.291 0.000 2.407 56 V HA -0.228 3.917 4.120 0.041 0.000 0.248 56 V C 1.865 177.869 176.094 -0.150 0.000 1.055 56 V CA 1.688 63.828 62.300 -0.267 0.000 1.049 56 V CB -0.433 31.138 31.823 -0.420 0.000 0.662 56 V HN 0.265 nan 8.190 nan 0.000 0.455 57 R N -0.023 120.398 120.500 -0.131 0.000 2.310 57 R HA 0.242 4.606 4.340 0.041 0.000 0.202 57 R C 1.582 177.845 176.300 -0.062 0.000 0.933 57 R CA 0.624 56.675 56.100 -0.081 0.000 1.054 57 R CB -0.042 30.216 30.300 -0.070 0.000 0.985 57 R HN 0.555 nan 8.270 nan 0.000 0.489 58 G N 1.543 110.303 108.800 -0.067 0.000 2.198 58 G HA2 -0.309 3.676 3.960 0.041 0.000 0.260 58 G HA3 -0.309 3.676 3.960 0.041 0.000 0.260 58 G C 0.115 174.991 174.900 -0.040 0.000 1.025 58 G CA 0.384 45.454 45.100 -0.049 0.000 0.769 58 G HN 0.485 nan 8.290 nan 0.000 0.507 59 E N -0.832 119.341 120.200 -0.044 0.000 2.685 59 E HA 0.181 4.555 4.350 0.041 0.000 0.208 59 E C 1.419 178.008 176.600 -0.019 0.000 0.996 59 E CA -0.117 56.264 56.400 -0.032 0.000 1.054 59 E CB 0.363 30.042 29.700 -0.036 0.000 1.075 59 E HN 0.607 nan 8.360 nan 0.000 0.460 60 E N 0.901 121.089 120.200 -0.020 0.000 2.209 60 E HA -0.186 4.188 4.350 0.041 0.000 0.196 60 E C 1.809 178.425 176.600 0.026 0.000 0.993 60 E CA 1.381 57.782 56.400 0.000 0.000 0.819 60 E CB 0.150 29.828 29.700 -0.036 0.000 0.745 60 E HN 0.239 nan 8.360 nan 0.000 0.477 61 S N 0.226 115.931 115.700 0.007 0.000 2.469 61 S HA -0.124 4.371 4.470 0.041 0.000 0.238 61 S C 1.459 176.076 174.600 0.029 0.000 0.998 61 S CA 0.843 59.051 58.200 0.013 0.000 0.957 61 S CB -0.112 63.087 63.200 -0.002 0.000 0.764 61 S HN 0.167 nan 8.310 nan 0.000 0.514 62 K N -0.023 120.392 120.400 0.024 0.000 2.437 62 K HA 0.275 4.620 4.320 0.041 0.000 0.198 62 K C 0.952 177.552 176.600 -0.000 0.000 1.024 62 K CA -0.205 56.082 56.287 0.001 0.000 1.148 62 K CB -0.203 32.280 32.500 -0.028 0.000 0.860 62 K HN 0.381 nan 8.250 nan 0.000 0.515 63 F N 2.600 122.495 119.950 -0.092 0.000 2.065 63 F HA -0.303 4.248 4.527 0.040 0.000 0.298 63 F C 1.598 177.334 175.800 -0.107 0.000 1.112 63 F CA 1.856 59.785 58.000 -0.119 0.000 1.212 63 F CB 0.108 39.041 39.000 -0.112 0.000 0.975 63 F HN 0.080 nan 8.300 nan 0.000 0.476 64 D N 0.037 120.444 120.400 0.012 0.000 2.117 64 D HA -0.204 4.461 4.640 0.041 0.000 0.197 64 D C 2.170 178.376 176.300 -0.157 0.000 0.987 64 D CA 1.517 55.468 54.000 -0.082 0.000 0.829 64 D CB -0.478 40.347 40.800 0.042 0.000 0.961 64 D HN 0.534 nan 8.370 nan 0.000 0.460 65 E N 0.450 120.585 120.200 -0.108 0.000 2.077 65 E HA -0.177 4.197 4.350 0.041 0.000 0.193 65 E C 1.735 178.250 176.600 -0.141 0.000 0.989 65 E CA 0.923 57.266 56.400 -0.096 0.000 0.800 65 E CB 0.279 29.942 29.700 -0.060 0.000 0.746 65 E HN 0.096 nan 8.360 nan 0.000 0.452 66 E N 0.391 120.460 120.200 -0.218 0.000 2.072 66 E HA -0.157 4.218 4.350 0.041 0.000 0.190 66 E C 2.145 178.543 176.600 -0.336 0.000 0.982 66 E CA 0.455 56.698 56.400 -0.262 0.000 0.803 66 E CB -0.291 29.221 29.700 -0.314 0.000 0.755 66 E HN 0.253 nan 8.360 nan 0.000 0.453 67 L N 1.980 122.889 121.223 -0.523 0.000 2.083 67 L HA -0.116 4.248 4.340 0.041 0.000 0.209 67 L C 1.602 178.390 176.870 -0.135 0.000 1.083 67 L CA 1.476 56.043 54.840 -0.455 0.000 0.752 67 L CB -0.541 41.095 42.059 -0.705 0.000 0.899 67 L HN -0.014 nan 8.230 nan 0.000 0.433 68 N N -0.085 118.539 118.700 -0.127 0.000 2.223 68 N HA -0.177 4.588 4.740 0.041 0.000 0.185 68 N C 1.711 177.222 175.510 0.003 0.000 1.016 68 N CA 1.094 54.121 53.050 -0.038 0.000 0.863 68 N CB -0.131 38.328 38.487 -0.046 0.000 0.983 68 N HN 0.455 nan 8.380 nan 0.000 0.429 69 K N -0.320 120.079 120.400 -0.002 0.000 2.097 69 K HA -0.137 4.208 4.320 0.041 0.000 0.206 69 K C 1.895 178.549 176.600 0.091 0.000 1.049 69 K CA 0.631 56.937 56.287 0.030 0.000 0.933 69 K CB -0.117 32.399 32.500 0.027 0.000 0.717 69 K HN 0.365 nan 8.250 nan 0.000 0.442 70 W N 2.423 123.712 121.300 -0.017 0.000 2.379 70 W HA -0.154 4.529 4.660 0.039 0.000 0.307 70 W C 1.270 177.877 176.519 0.146 0.000 1.200 70 W CA 1.322 58.699 57.345 0.054 0.000 1.297 70 W CB 0.034 29.525 29.460 0.052 0.000 1.140 70 W HN -0.029 nan 8.180 nan 0.000 0.507 71 K N -0.123 120.411 120.400 0.223 0.000 2.280 71 K HA -0.140 4.205 4.320 0.041 0.000 0.202 71 K C 0.984 177.646 176.600 0.103 0.000 1.047 71 K CA 1.012 57.400 56.287 0.168 0.000 0.942 71 K CB -0.217 32.345 32.500 0.103 0.000 0.739 71 K HN 0.116 nan 8.250 nan 0.000 0.457 72 N N 0.756 119.484 118.700 0.046 0.000 2.235 72 N HA 0.116 4.881 4.740 0.041 0.000 0.231 72 N C -0.412 175.077 175.510 -0.036 0.000 1.177 72 N CA -0.067 52.990 53.050 0.012 0.000 0.874 72 N CB 0.582 39.066 38.487 -0.005 0.000 1.097 72 N HN 0.065 nan 8.380 nan 0.000 0.518 73 L N 1.700 122.859 121.223 -0.107 0.000 2.693 73 L HA -0.124 4.241 4.340 0.041 0.000 0.292 73 L C 0.801 177.578 176.870 -0.155 0.000 1.243 73 L CA 0.917 55.631 54.840 -0.210 0.000 0.903 73 L CB 0.190 41.989 42.059 -0.433 0.000 1.160 73 L HN -0.161 nan 8.230 nan 0.000 0.496 74 K N 3.034 123.328 120.400 -0.178 0.000 2.110 74 K HA 0.581 4.926 4.320 0.041 0.000 0.263 74 K C -0.145 176.309 176.600 -0.243 0.000 0.975 74 K CA -0.603 55.583 56.287 -0.167 0.000 0.895 74 K CB 1.705 34.117 32.500 -0.147 0.000 1.060 74 K HN 0.640 nan 8.250 nan 0.000 0.448 75 A N 2.666 125.372 122.820 -0.189 0.000 2.371 75 A HA 0.236 4.581 4.320 0.041 0.000 0.257 75 A C -0.629 176.820 177.584 -0.225 0.000 1.089 75 A CA -0.268 51.647 52.037 -0.204 0.000 0.794 75 A CB -0.159 18.775 19.000 -0.110 0.000 1.029 75 A HN 0.583 nan 8.150 nan 0.000 0.488 76 Y N 0.645 120.840 120.300 -0.175 0.000 2.702 76 Y HA -0.061 4.513 4.550 0.040 0.000 0.336 76 Y C 1.843 177.646 175.900 -0.162 0.000 1.235 76 Y CA 0.824 58.819 58.100 -0.174 0.000 1.492 76 Y CB 0.572 38.887 38.460 -0.241 0.000 1.308 76 Y HN 0.908 nan 8.280 nan 0.000 0.589 77 E N 2.251 122.491 120.200 0.066 0.000 2.097 77 E HA -0.288 4.087 4.350 0.041 0.000 0.196 77 E C 1.310 177.919 176.600 0.016 0.000 1.000 77 E CA 1.864 58.276 56.400 0.021 0.000 0.804 77 E CB -0.135 29.586 29.700 0.034 0.000 0.740 77 E HN 0.935 nan 8.360 nan 0.000 0.454 78 D N -0.315 120.102 120.400 0.029 0.000 2.378 78 D HA -0.115 4.549 4.640 0.041 0.000 0.222 78 D C 1.569 177.897 176.300 0.048 0.000 0.980 78 D CA 1.330 55.392 54.000 0.102 0.000 0.907 78 D CB -0.517 40.339 40.800 0.093 0.000 0.899 78 D HN 0.215 nan 8.370 nan 0.000 0.527 79 T N -0.162 114.288 114.554 -0.174 0.000 3.051 79 T HA -0.172 4.202 4.350 0.041 0.000 0.269 79 T C 1.880 176.571 174.700 -0.015 0.000 1.127 79 T CA 0.957 62.926 62.100 -0.217 0.000 1.107 79 T CB -0.340 68.358 68.868 -0.283 0.000 0.898 79 T HN 0.425 nan 8.240 nan 0.000 0.517 80 K N 0.330 120.706 120.400 -0.040 0.000 2.218 80 K HA -0.205 4.139 4.320 0.041 0.000 0.205 80 K C 1.505 177.943 176.600 -0.269 0.000 1.046 80 K CA 1.412 57.618 56.287 -0.134 0.000 0.933 80 K CB -0.889 31.501 32.500 -0.183 0.000 0.728 80 K HN 0.408 nan 8.250 nan 0.000 0.454 81 Y N 1.466 121.700 120.300 -0.109 0.000 2.639 81 Y HA -0.010 4.565 4.550 0.041 0.000 0.297 81 Y C 1.820 177.567 175.900 -0.255 0.000 1.151 81 Y CA 0.482 58.476 58.100 -0.177 0.000 1.335 81 Y CB -0.090 38.350 38.460 -0.034 0.000 0.994 81 Y HN -0.006 nan 8.280 nan 0.000 0.548 82 L N 0.009 121.145 121.223 -0.144 0.000 2.265 82 L HA -0.256 4.109 4.340 0.041 0.000 0.215 82 L C 2.542 178.955 176.870 -0.762 0.000 1.117 82 L CA 1.275 55.898 54.840 -0.362 0.000 0.782 82 L CB -0.357 41.518 42.059 -0.306 0.000 0.914 82 L HN 0.205 nan 8.230 nan 0.000 0.441 83 K N 0.613 120.366 120.400 -1.077 0.000 1.978 83 K HA -0.244 4.101 4.320 0.041 0.000 0.214 83 K C 1.940 178.243 176.600 -0.494 0.000 1.049 83 K CA 1.931 57.582 56.287 -1.060 0.000 0.939 83 K CB 0.036 32.113 32.500 -0.705 0.000 0.721 83 K HN 0.154 nan 8.250 nan 0.000 0.441 84 E N 0.753 120.678 120.200 -0.458 0.000 2.077 84 E HA -0.147 4.228 4.350 0.041 0.000 0.193 84 E C 1.940 178.393 176.600 -0.245 0.000 0.989 84 E CA 1.387 57.518 56.400 -0.449 0.000 0.800 84 E CB -0.114 28.998 29.700 -0.981 0.000 0.746 84 E HN 0.366 nan 8.360 nan 0.000 0.452 85 I N 0.748 121.203 120.570 -0.191 0.000 2.226 85 I HA -0.287 3.908 4.170 0.041 0.000 0.245 85 I C 2.222 178.343 176.117 0.007 0.000 1.100 85 I CA 1.410 62.737 61.300 0.045 0.000 1.374 85 I CB -0.362 37.678 38.000 0.067 0.000 1.057 85 I HN 0.134 nan 8.210 nan 0.000 0.413 86 S N 0.133 115.774 115.700 -0.098 0.000 2.469 86 S HA -0.158 4.336 4.470 0.041 0.000 0.238 86 S C 1.619 176.217 174.600 -0.004 0.000 0.998 86 S CA 0.932 59.097 58.200 -0.058 0.000 0.957 86 S CB -0.503 62.662 63.200 -0.058 0.000 0.764 86 S HN 0.528 nan 8.310 nan 0.000 0.514 87 E N 1.063 121.262 120.200 -0.002 0.000 2.285 87 E HA 0.073 4.447 4.350 0.041 0.000 0.194 87 E C 1.804 178.438 176.600 0.056 0.000 0.997 87 E CA 1.231 57.648 56.400 0.029 0.000 0.845 87 E CB -0.191 29.523 29.700 0.023 0.000 0.782 87 E HN 0.917 nan 8.360 nan 0.000 0.491 88 I N -4.275 116.341 120.570 0.077 0.000 4.439 88 I HA 0.435 4.629 4.170 0.041 0.000 0.331 88 I C 0.460 176.617 176.117 0.068 0.000 1.345 88 I CA -0.517 60.830 61.300 0.080 0.000 1.193 88 I CB 0.919 38.983 38.000 0.106 0.000 1.221 88 I HN -0.173 nan 8.210 nan 0.000 0.429 89 A N 1.277 124.142 122.820 0.074 0.000 2.515 89 A HA 0.664 5.008 4.320 0.041 0.000 0.296 89 A C -0.867 176.768 177.584 0.086 0.000 1.094 89 A CA -0.515 51.574 52.037 0.087 0.000 0.718 89 A CB 1.309 20.371 19.000 0.103 0.000 1.307 89 A HN 0.168 nan 8.150 nan 0.000 0.408 90 E N 1.230 121.509 120.200 0.132 0.000 2.129 90 E HA 0.313 4.687 4.350 0.041 0.000 0.283 90 E C -0.872 175.807 176.600 0.132 0.000 1.080 90 E CA -0.103 56.376 56.400 0.132 0.000 0.867 90 E CB 1.287 31.171 29.700 0.306 0.000 1.056 90 E HN 0.287 nan 8.360 nan 0.000 0.404 91 V N 5.400 125.266 119.914 -0.081 0.000 2.350 91 V HA 0.242 4.386 4.120 0.041 0.000 0.276 91 V C -0.638 175.350 176.094 -0.177 0.000 1.028 91 V CA -0.442 61.824 62.300 -0.056 0.000 0.860 91 V CB -0.187 31.476 31.823 -0.267 0.000 0.990 91 V HN 0.494 nan 8.190 nan 0.000 0.453 92 Y N 2.266 122.804 120.300 0.397 0.000 2.562 92 Y HA 0.781 5.359 4.550 0.047 0.000 0.343 92 Y C 0.377 176.675 175.900 0.663 0.000 1.025 92 Y CA -0.868 57.571 58.100 0.565 0.000 1.082 92 Y CB 1.962 40.770 38.460 0.580 0.000 1.264 92 Y HN 0.619 nan 8.280 nan 0.000 0.478 93 A N 1.989 125.281 122.820 0.787 0.000 2.317 93 A HA 0.747 5.092 4.320 0.041 0.000 0.327 93 A C -1.844 175.923 177.584 0.305 0.000 1.178 93 A CA -0.553 51.761 52.037 0.463 0.000 0.817 93 A CB 0.878 19.931 19.000 0.088 0.000 1.189 93 A HN 0.606 nan 8.150 nan 0.000 0.489 94 L N 2.269 123.582 121.223 0.151 0.000 2.446 94 L HA 0.714 5.079 4.340 0.041 0.000 0.268 94 L C -0.416 176.491 176.870 0.061 0.000 0.975 94 L CA 0.280 55.165 54.840 0.074 0.000 0.848 94 L CB 1.565 43.542 42.059 -0.138 0.000 1.225 94 L HN 0.696 nan 8.230 nan 0.000 0.410 95 S N 3.045 118.784 115.700 0.065 0.000 2.564 95 S HA 0.489 4.984 4.470 0.041 0.000 0.274 95 S C 0.522 175.167 174.600 0.074 0.000 1.124 95 S CA -0.674 57.547 58.200 0.034 0.000 0.869 95 S CB 1.348 64.493 63.200 -0.092 0.000 1.105 95 S HN 0.679 nan 8.310 nan 0.000 0.472 96 N N 1.776 120.539 118.700 0.105 0.000 2.223 96 N HA 0.008 4.773 4.740 0.041 0.000 0.185 96 N C 1.052 176.480 175.510 -0.137 0.000 1.016 96 N CA 1.104 54.231 53.050 0.129 0.000 0.863 96 N CB -0.811 37.730 38.487 0.090 0.000 0.983 96 N HN 0.717 nan 8.380 nan 0.000 0.429 97 G N 0.398 109.029 108.800 -0.281 0.000 2.554 97 G HA2 0.202 4.186 3.960 0.041 0.000 0.238 97 G HA3 0.202 4.186 3.960 0.041 0.000 0.238 97 G C 0.171 175.134 174.900 0.104 0.000 1.259 97 G CA -0.179 44.840 45.100 -0.134 0.000 0.843 97 G HN 0.279 nan 8.290 nan 0.000 0.582 98 S N 1.138 116.970 115.700 0.221 0.000 2.573 98 S HA 0.058 4.553 4.470 0.041 0.000 0.277 98 S C 1.718 176.390 174.600 0.121 0.000 1.346 98 S CA -0.697 57.615 58.200 0.186 0.000 1.034 98 S CB 0.695 64.021 63.200 0.211 0.000 0.879 98 S HN 0.349 nan 8.310 nan 0.000 0.528 99 I N 1.861 122.477 120.570 0.077 0.000 2.113 99 I HA -0.216 3.978 4.170 0.041 0.000 0.242 99 I C 2.253 178.383 176.117 0.022 0.000 1.064 99 I CA 1.606 62.922 61.300 0.027 0.000 1.320 99 I CB -2.100 35.903 38.000 0.005 0.000 1.028 99 I HN 0.666 nan 8.210 nan 0.000 0.406 100 N N 0.709 119.435 118.700 0.044 0.000 2.104 100 N HA -0.224 4.541 4.740 0.041 0.000 0.190 100 N C 1.869 177.396 175.510 0.029 0.000 1.024 100 N CA 1.413 54.481 53.050 0.030 0.000 0.853 100 N CB -0.330 38.182 38.487 0.042 0.000 1.008 100 N HN 0.522 nan 8.380 nan 0.000 0.424 101 E N 0.512 120.767 120.200 0.091 0.000 2.047 101 E HA -0.097 4.278 4.350 0.041 0.000 0.191 101 E C 1.743 178.407 176.600 0.107 0.000 0.987 101 E CA 0.868 57.337 56.400 0.115 0.000 0.799 101 E CB 0.118 30.010 29.700 0.320 0.000 0.752 101 E HN 0.009 nan 8.360 nan 0.000 0.449 102 V N 1.453 121.441 119.914 0.124 0.000 2.343 102 V HA -0.265 3.880 4.120 0.041 0.000 0.247 102 V C 2.323 178.375 176.094 -0.071 0.000 1.051 102 V CA 2.077 64.389 62.300 0.020 0.000 1.036 102 V CB -0.466 31.302 31.823 -0.092 0.000 0.654 102 V HN 0.245 nan 8.190 nan 0.000 0.451 103 K N -0.486 119.867 120.400 -0.079 0.000 2.032 103 K HA -0.243 4.101 4.320 0.041 0.000 0.209 103 K C 2.348 178.891 176.600 -0.094 0.000 1.048 103 K CA 1.752 57.976 56.287 -0.104 0.000 0.927 103 K CB -0.247 32.208 32.500 -0.074 0.000 0.712 103 K HN 0.493 nan 8.250 nan 0.000 0.441 104 Q N -0.248 119.495 119.800 -0.096 0.000 2.061 104 Q HA -0.199 4.165 4.340 0.041 0.000 0.204 104 Q C 2.154 178.075 176.000 -0.132 0.000 0.984 104 Q CA 1.435 57.161 55.803 -0.130 0.000 0.846 104 Q CB -0.081 28.551 28.738 -0.177 0.000 0.902 104 Q HN 0.473 nan 8.270 nan 0.000 0.421 105 H N 0.151 119.185 119.070 -0.060 0.000 2.321 105 H HA -0.103 4.477 4.556 0.041 0.000 0.300 105 H C 2.248 177.504 175.328 -0.120 0.000 1.087 105 H CA 1.202 57.198 56.048 -0.086 0.000 1.319 105 H CB -0.220 29.485 29.762 -0.096 0.000 1.379 105 H HN 0.233 nan 8.280 nan 0.000 0.501 106 L N 0.362 121.563 121.223 -0.036 0.000 2.017 106 L HA -0.169 4.195 4.340 0.041 0.000 0.208 106 L C 2.662 179.490 176.870 -0.071 0.000 1.073 106 L CA 1.410 56.184 54.840 -0.109 0.000 0.745 106 L CB -0.372 41.519 42.059 -0.281 0.000 0.894 106 L HN 0.264 nan 8.230 nan 0.000 0.432 107 E N 0.461 120.616 120.200 -0.076 0.000 2.051 107 E HA -0.271 4.103 4.350 0.041 0.000 0.192 107 E C 2.367 178.935 176.600 -0.052 0.000 0.991 107 E CA 1.057 57.417 56.400 -0.067 0.000 0.799 107 E CB -0.003 29.657 29.700 -0.067 0.000 0.748 107 E HN 0.207 nan 8.360 nan 0.000 0.449 108 R N 0.275 120.748 120.500 -0.045 0.000 2.117 108 R HA -0.127 4.238 4.340 0.041 0.000 0.243 108 R C 1.308 177.591 176.300 -0.029 0.000 1.143 108 R CA 1.652 57.731 56.100 -0.034 0.000 0.968 108 R CB -0.133 30.150 30.300 -0.027 0.000 0.863 108 R HN 0.216 nan 8.270 nan 0.000 0.444 109 N N -0.410 118.275 118.700 -0.026 0.000 2.322 109 N HA 0.014 4.779 4.740 0.041 0.000 0.194 109 N C 0.375 175.878 175.510 -0.012 0.000 1.126 109 N CA 0.910 53.946 53.050 -0.023 0.000 0.845 109 N CB 0.991 39.461 38.487 -0.028 0.000 0.976 109 N HN 0.473 nan 8.380 nan 0.000 0.475 110 G N 1.184 109.967 108.800 -0.028 0.000 2.198 110 G HA2 -0.250 3.734 3.960 0.041 0.000 0.260 110 G HA3 -0.250 3.734 3.960 0.041 0.000 0.260 110 G C 0.663 175.532 174.900 -0.051 0.000 1.025 110 G CA 0.242 45.315 45.100 -0.045 0.000 0.769 110 G HN 0.381 nan 8.290 nan 0.000 0.507 111 L N -1.336 119.884 121.223 -0.005 0.000 2.672 111 L HA 0.323 4.688 4.340 0.041 0.000 0.236 111 L C 2.441 179.386 176.870 0.124 0.000 1.092 111 L CA 0.152 55.068 54.840 0.127 0.000 0.887 111 L CB -0.086 42.131 42.059 0.263 0.000 1.168 111 L HN 0.240 nan 8.230 nan 0.000 0.502 112 L N 1.451 122.668 121.223 -0.009 0.000 2.127 112 L HA -0.184 4.180 4.340 0.041 0.000 0.211 112 L C 2.887 179.776 176.870 0.032 0.000 1.089 112 L CA 1.699 56.547 54.840 0.014 0.000 0.757 112 L CB -0.494 41.521 42.059 -0.074 0.000 0.899 112 L HN 0.281 nan 8.230 nan 0.000 0.434 113 R N -1.490 118.896 120.500 -0.191 0.000 2.170 113 R HA -0.235 4.129 4.340 0.041 0.000 0.242 113 R C 1.709 177.876 176.300 -0.222 0.000 1.145 113 R CA 2.124 58.059 56.100 -0.275 0.000 0.984 113 R CB -1.240 28.799 30.300 -0.436 0.000 0.869 113 R HN 0.490 nan 8.270 nan 0.000 0.455 114 Y N -0.107 120.241 120.300 0.080 0.000 2.511 114 Y HA 0.210 4.784 4.550 0.040 0.000 0.279 114 Y C 0.393 176.184 175.900 -0.182 0.000 1.157 114 Y CA -0.655 57.405 58.100 -0.067 0.000 1.300 114 Y CB 0.189 38.551 38.460 -0.163 0.000 1.052 114 Y HN -0.130 nan 8.280 nan 0.000 0.529 115 F N 1.722 121.695 119.950 0.038 0.000 2.394 115 F HA 0.200 4.750 4.527 0.039 0.000 0.340 115 F C 1.334 177.094 175.800 -0.067 0.000 1.105 115 F CA -0.842 57.153 58.000 -0.008 0.000 1.124 115 F CB 1.129 40.135 39.000 0.010 0.000 1.145 115 F HN -0.078 nan 8.300 nan 0.000 0.505 116 K N 1.237 121.591 120.400 -0.077 0.000 2.379 116 K HA 0.469 4.814 4.320 0.041 0.000 0.194 116 K C 0.446 177.062 176.600 0.026 0.000 1.031 116 K CA 0.403 56.627 56.287 -0.105 0.000 1.037 116 K CB 0.589 32.962 32.500 -0.212 0.000 0.824 116 K HN 0.727 nan 8.250 nan 0.000 0.516 117 G N 1.025 109.912 108.800 0.145 0.000 2.632 117 G HA2 0.472 4.456 3.960 0.041 0.000 0.292 117 G HA3 0.472 4.456 3.960 0.041 0.000 0.292 117 G C -1.743 173.371 174.900 0.356 0.000 1.465 117 G CA -0.820 44.485 45.100 0.341 0.000 0.824 117 G HN 0.045 nan 8.290 nan 0.000 0.509 118 I N 0.696 121.242 120.570 -0.040 0.000 2.478 118 I HA 0.502 4.697 4.170 0.041 0.000 0.287 118 I C -1.240 174.695 176.117 -0.304 0.000 1.042 118 I CA -0.674 60.604 61.300 -0.037 0.000 1.067 118 I CB 1.371 39.321 38.000 -0.083 0.000 1.233 118 I HN 0.309 nan 8.210 nan 0.000 0.431 119 F N 3.069 123.151 119.950 0.220 0.000 2.522 119 F HA 0.565 5.121 4.527 0.048 0.000 0.324 119 F C 0.562 176.441 175.800 0.131 0.000 1.077 119 F CA -0.697 57.441 58.000 0.229 0.000 0.944 119 F CB 2.189 41.390 39.000 0.335 0.000 1.175 119 F HN 0.364 nan 8.300 nan 0.000 0.468 120 S N 0.862 116.727 115.700 0.276 0.000 2.526 120 S HA 0.662 5.157 4.470 0.041 0.000 0.293 120 S C 0.565 175.202 174.600 0.062 0.000 1.092 120 S CA -0.130 58.153 58.200 0.137 0.000 0.980 120 S CB 1.598 64.856 63.200 0.095 0.000 1.048 120 S HN 0.821 nan 8.310 nan 0.000 0.483 121 A N 3.192 126.033 122.820 0.034 0.000 2.024 121 A HA -0.062 4.283 4.320 0.041 0.000 0.220 121 A C 1.729 179.190 177.584 -0.206 0.000 1.164 121 A CA 1.688 53.679 52.037 -0.077 0.000 0.643 121 A CB -0.729 18.267 19.000 -0.006 0.000 0.806 121 A HN 0.949 nan 8.150 nan 0.000 0.451 122 E N 0.012 120.156 120.200 -0.094 0.000 2.171 122 E HA -0.163 4.211 4.350 0.041 0.000 0.197 122 E C 2.081 178.504 176.600 -0.295 0.000 0.997 122 E CA 1.315 57.648 56.400 -0.112 0.000 0.810 122 E CB -0.227 29.548 29.700 0.124 0.000 0.738 122 E HN 0.613 nan 8.360 nan 0.000 0.467 123 S N 0.399 115.927 115.700 -0.286 0.000 2.419 123 S HA -0.122 4.373 4.470 0.041 0.000 0.235 123 S C 2.033 176.306 174.600 -0.545 0.000 1.019 123 S CA 1.334 59.266 58.200 -0.447 0.000 0.982 123 S CB 0.035 62.804 63.200 -0.718 0.000 0.789 123 S HN 0.313 nan 8.310 nan 0.000 0.490 124 V N -2.231 117.392 119.914 -0.484 0.000 3.528 124 V HA 0.411 4.555 4.120 0.041 0.000 0.294 124 V C 0.305 176.180 176.094 -0.364 0.000 1.404 124 V CA -0.395 61.685 62.300 -0.366 0.000 1.065 124 V CB -0.628 31.047 31.823 -0.248 0.000 0.904 124 V HN 0.304 nan 8.190 nan 0.000 0.435 125 K N 0.756 120.818 120.400 -0.564 0.000 3.016 125 K HA -0.210 4.134 4.320 0.041 0.000 0.262 125 K C -0.153 176.241 176.600 -0.343 0.000 1.043 125 K CA 1.293 57.095 56.287 -0.809 0.000 0.761 125 K CB -1.279 30.773 32.500 -0.746 0.000 1.230 125 K HN 0.856 nan 8.250 nan 0.000 0.485 126 E N -0.550 119.465 120.200 -0.308 0.000 2.343 126 E HA 0.338 4.713 4.350 0.041 0.000 0.278 126 E C -1.080 175.402 176.600 -0.198 0.000 0.910 126 E CA -0.768 55.554 56.400 -0.131 0.000 0.757 126 E CB 1.328 31.009 29.700 -0.033 0.000 1.218 126 E HN 0.071 nan 8.360 nan 0.000 0.435 127 Y N 0.955 121.364 120.300 0.182 0.000 2.432 127 Y HA 0.291 4.865 4.550 0.040 0.000 0.322 127 Y C 0.705 176.734 175.900 0.216 0.000 1.246 127 Y CA -0.756 57.465 58.100 0.201 0.000 1.268 127 Y CB 0.988 39.591 38.460 0.239 0.000 1.276 127 Y HN 0.183 nan 8.280 nan 0.000 0.499 128 K N 2.881 123.547 120.400 0.443 0.000 2.469 128 K HA 0.010 4.355 4.320 0.041 0.000 0.274 128 K C -2.046 174.875 176.600 0.534 0.000 0.983 128 K CA -1.050 55.509 56.287 0.452 0.000 0.974 128 K CB 0.141 33.009 32.500 0.613 0.000 0.913 128 K HN 0.362 nan 8.250 nan 0.000 0.493 129 P HA 0.002 nan 4.420 nan 0.000 0.243 129 P C -0.430 177.132 177.300 0.437 0.000 1.672 129 P CA -0.098 63.321 63.100 0.531 0.000 1.000 129 P CB 0.301 32.233 31.700 0.386 0.000 1.562 130 S N 2.920 118.800 115.700 0.301 0.000 2.575 130 S HA 0.040 4.534 4.470 0.041 0.000 0.295 130 S C -0.804 173.961 174.600 0.274 0.000 1.267 130 S CA -0.811 57.519 58.200 0.217 0.000 1.074 130 S CB 0.153 63.437 63.200 0.140 0.000 0.829 130 S HN 0.105 nan 8.310 nan 0.000 0.497 131 P HA -0.125 nan 4.420 nan 0.000 0.221 131 P C 0.850 178.290 177.300 0.233 0.000 1.145 131 P CA 1.160 64.437 63.100 0.295 0.000 0.795 131 P CB 0.060 31.855 31.700 0.159 0.000 0.775 132 K N -0.296 120.186 120.400 0.136 0.000 2.152 132 K HA -0.065 4.279 4.320 0.041 0.000 0.206 132 K C 2.055 178.705 176.600 0.083 0.000 1.048 132 K CA 1.068 57.412 56.287 0.094 0.000 0.933 132 K CB -0.702 31.823 32.500 0.043 0.000 0.721 132 K HN 0.085 nan 8.250 nan 0.000 0.447 133 V N 0.728 120.637 119.914 -0.008 0.000 2.270 133 V HA -0.254 3.890 4.120 0.041 0.000 0.245 133 V C 1.975 178.018 176.094 -0.085 0.000 1.043 133 V CA 1.705 63.928 62.300 -0.129 0.000 1.014 133 V CB -0.661 30.951 31.823 -0.352 0.000 0.645 133 V HN 0.213 nan 8.190 nan 0.000 0.447 134 Y N 0.611 120.993 120.300 0.137 0.000 2.200 134 Y HA -0.143 4.414 4.550 0.012 0.000 0.290 134 Y C 2.490 178.466 175.900 0.127 0.000 1.137 134 Y CA 1.339 59.516 58.100 0.128 0.000 1.163 134 Y CB -0.472 38.037 38.460 0.082 0.000 0.988 134 Y HN 0.145 nan 8.280 nan 0.000 0.518 135 K N -0.771 119.770 120.400 0.235 0.000 2.148 135 K HA -0.213 4.132 4.320 0.041 0.000 0.204 135 K C 1.869 178.510 176.600 0.068 0.000 1.050 135 K CA 1.476 57.835 56.287 0.120 0.000 0.942 135 K CB -0.430 32.129 32.500 0.099 0.000 0.724 135 K HN 0.300 nan 8.250 nan 0.000 0.446 136 Y N 0.783 121.087 120.300 0.006 0.000 2.145 136 Y HA -0.295 4.274 4.550 0.030 0.000 0.286 136 Y C 2.039 177.870 175.900 -0.116 0.000 1.145 136 Y CA 1.439 59.523 58.100 -0.027 0.000 1.148 136 Y CB -0.357 38.109 38.460 0.011 0.000 0.981 136 Y HN 0.032 nan 8.280 nan 0.000 0.507 137 F N 0.342 120.157 119.950 -0.225 0.000 2.043 137 F HA -0.293 4.252 4.527 0.031 0.000 0.297 137 F C 2.000 177.462 175.800 -0.562 0.000 1.121 137 F CA 2.044 59.688 58.000 -0.594 0.000 1.199 137 F CB -0.953 37.817 39.000 -0.384 0.000 0.968 137 F HN 0.056 nan 8.300 nan 0.000 0.478 138 L N 0.064 120.998 121.223 -0.481 0.000 1.989 138 L HA -0.274 4.090 4.340 0.041 0.000 0.211 138 L C 2.288 178.865 176.870 -0.487 0.000 1.071 138 L CA 1.796 56.321 54.840 -0.525 0.000 0.749 138 L CB -1.012 40.931 42.059 -0.194 0.000 0.890 138 L HN 0.141 nan 8.230 nan 0.000 0.431 139 D N -0.482 119.702 120.400 -0.360 0.000 2.144 139 D HA -0.142 4.523 4.640 0.041 0.000 0.199 139 D C 2.393 178.462 176.300 -0.384 0.000 0.984 139 D CA 1.293 55.108 54.000 -0.309 0.000 0.834 139 D CB -0.131 40.537 40.800 -0.219 0.000 0.955 139 D HN 0.163 nan 8.370 nan 0.000 0.465 140 S N 0.377 115.737 115.700 -0.567 0.000 2.382 140 S HA -0.092 4.403 4.470 0.041 0.000 0.228 140 S C 2.045 176.436 174.600 -0.348 0.000 1.027 140 S CA 0.759 58.668 58.200 -0.485 0.000 0.991 140 S CB -0.151 62.694 63.200 -0.591 0.000 0.823 140 S HN 0.500 nan 8.310 nan 0.000 0.469 141 I N -1.847 118.401 120.570 -0.537 0.000 3.883 141 I HA 0.463 4.658 4.170 0.041 0.000 0.326 141 I C 1.035 176.983 176.117 -0.280 0.000 1.283 141 I CA 0.212 61.276 61.300 -0.393 0.000 1.161 141 I CB -0.423 37.202 38.000 -0.626 0.000 1.012 141 I HN 0.217 nan 8.210 nan 0.000 0.421 142 G N 1.950 110.578 108.800 -0.286 0.000 2.298 142 G HA2 -0.121 3.864 3.960 0.041 0.000 0.287 142 G HA3 -0.121 3.864 3.960 0.041 0.000 0.287 142 G C 0.141 174.931 174.900 -0.183 0.000 1.075 142 G CA 0.143 45.128 45.100 -0.192 0.000 0.960 142 G HN 0.952 nan 8.290 nan 0.000 0.502 143 A N -0.652 122.013 122.820 -0.258 0.000 2.312 143 A HA 0.865 5.210 4.320 0.041 0.000 0.328 143 A C 1.103 178.594 177.584 -0.155 0.000 1.158 143 A CA -0.202 51.711 52.037 -0.207 0.000 0.821 143 A CB 0.943 19.764 19.000 -0.298 0.000 1.170 143 A HN 0.149 nan 8.150 nan 0.000 0.490 144 K N 0.565 120.906 120.400 -0.097 0.000 2.240 144 K HA 0.114 4.459 4.320 0.041 0.000 0.202 144 K C 0.442 176.996 176.600 -0.078 0.000 1.053 144 K CA 0.726 56.967 56.287 -0.076 0.000 0.973 144 K CB 0.179 32.650 32.500 -0.049 0.000 0.924 144 K HN 0.823 nan 8.250 nan 0.000 0.477 145 E N 0.812 120.970 120.200 -0.069 0.000 2.158 145 E HA 0.529 4.904 4.350 0.041 0.000 0.271 145 E C -1.614 174.920 176.600 -0.110 0.000 0.911 145 E CA -0.501 55.837 56.400 -0.104 0.000 0.767 145 E CB 1.741 31.398 29.700 -0.071 0.000 1.120 145 E HN 0.114 nan 8.360 nan 0.000 0.405 146 A N 3.958 126.669 122.820 -0.183 0.000 2.606 146 A HA 0.626 4.970 4.320 0.041 0.000 0.293 146 A C -1.775 175.639 177.584 -0.283 0.000 1.082 146 A CA -0.764 51.222 52.037 -0.084 0.000 0.685 146 A CB 0.865 19.958 19.000 0.154 0.000 1.284 146 A HN 0.526 nan 8.150 nan 0.000 0.408 147 F N 0.447 120.388 119.950 -0.015 0.000 2.420 147 F HA 0.575 5.131 4.527 0.048 0.000 0.342 147 F C 0.125 175.828 175.800 -0.161 0.000 1.113 147 F CA -0.425 57.502 58.000 -0.122 0.000 1.059 147 F CB 1.788 40.664 39.000 -0.207 0.000 1.128 147 F HN 0.477 nan 8.300 nan 0.000 0.475 148 L N 4.476 125.689 121.223 -0.016 0.000 2.265 148 L HA 0.566 4.931 4.340 0.041 0.000 0.288 148 L C -0.908 175.874 176.870 -0.146 0.000 1.058 148 L CA -0.344 54.449 54.840 -0.079 0.000 0.809 148 L CB 0.798 42.838 42.059 -0.031 0.000 1.179 148 L HN 0.378 nan 8.230 nan 0.000 0.429 149 V N 4.720 124.462 119.914 -0.285 0.000 2.350 149 V HA 0.601 4.746 4.120 0.041 0.000 0.276 149 V C 0.039 176.069 176.094 -0.106 0.000 1.028 149 V CA -0.169 61.929 62.300 -0.336 0.000 0.860 149 V CB 0.965 32.306 31.823 -0.803 0.000 0.990 149 V HN 0.819 nan 8.190 nan 0.000 0.453 150 S N 2.814 118.489 115.700 -0.043 0.000 2.537 150 S HA 0.427 4.922 4.470 0.041 0.000 0.270 150 S C 0.466 175.067 174.600 0.000 0.000 1.142 150 S CA -0.411 57.809 58.200 0.032 0.000 0.870 150 S CB 2.327 65.541 63.200 0.024 0.000 1.112 150 S HN 0.595 nan 8.310 nan 0.000 0.466 151 S N 2.306 118.004 115.700 -0.004 0.000 2.556 151 S HA 0.264 4.758 4.470 0.041 0.000 0.216 151 S C 0.020 174.718 174.600 0.164 0.000 0.970 151 S CA -0.265 57.868 58.200 -0.112 0.000 0.912 151 S CB -0.198 62.955 63.200 -0.079 0.000 0.790 151 S HN 0.601 nan 8.310 nan 0.000 0.504 152 N N 1.434 120.219 118.700 0.141 0.000 2.444 152 N HA 0.379 5.143 4.740 0.041 0.000 0.262 152 N C 0.774 176.270 175.510 -0.023 0.000 0.974 152 N CA -0.054 53.012 53.050 0.025 0.000 0.933 152 N CB 1.649 39.919 38.487 -0.361 0.000 1.137 152 N HN 0.144 nan 8.380 nan 0.000 0.498 153 A N 2.881 125.750 122.820 0.083 0.000 1.948 153 A HA -0.216 4.129 4.320 0.041 0.000 0.220 153 A C 1.701 179.253 177.584 -0.054 0.000 1.177 153 A CA 1.452 53.446 52.037 -0.072 0.000 0.636 153 A CB -0.872 18.082 19.000 -0.077 0.000 0.815 153 A HN 0.762 nan 8.150 nan 0.000 0.449 154 F N -0.408 119.585 119.950 0.072 0.000 2.269 154 F HA -0.083 4.463 4.527 0.031 0.000 0.301 154 F C 1.531 177.389 175.800 0.096 0.000 1.082 154 F CA 1.359 59.379 58.000 0.033 0.000 1.360 154 F CB -0.492 38.519 39.000 0.017 0.000 1.041 154 F HN 0.168 nan 8.300 nan 0.000 0.512 155 D N 0.875 121.006 120.400 -0.448 0.000 2.183 155 D HA -0.082 4.583 4.640 0.041 0.000 0.205 155 D C 2.364 178.616 176.300 -0.079 0.000 0.962 155 D CA 0.886 54.782 54.000 -0.174 0.000 0.849 155 D CB -0.111 40.492 40.800 -0.329 0.000 0.978 155 D HN 0.200 nan 8.370 nan 0.000 0.488 156 V N 0.938 120.788 119.914 -0.106 0.000 2.287 156 V HA -0.230 3.915 4.120 0.041 0.000 0.248 156 V C 2.515 178.525 176.094 -0.140 0.000 1.053 156 V CA 1.466 63.703 62.300 -0.104 0.000 1.027 156 V CB -0.345 31.413 31.823 -0.110 0.000 0.646 156 V HN 0.221 nan 8.190 nan 0.000 0.447 157 I N 0.682 121.184 120.570 -0.113 0.000 2.406 157 I HA 0.035 4.230 4.170 0.041 0.000 0.249 157 I C 2.270 178.307 176.117 -0.135 0.000 1.122 157 I CA 1.628 62.863 61.300 -0.109 0.000 1.431 157 I CB -0.788 37.166 38.000 -0.076 0.000 1.087 157 I HN 0.189 nan 8.210 nan 0.000 0.424 158 G N 0.294 109.031 108.800 -0.105 0.000 2.440 158 G HA2 -0.288 3.697 3.960 0.041 0.000 0.218 158 G HA3 -0.288 3.697 3.960 0.041 0.000 0.218 158 G C 1.747 176.189 174.900 -0.762 0.000 1.154 158 G CA 0.871 45.863 45.100 -0.181 0.000 0.767 158 G HN 0.586 nan 8.290 nan 0.000 0.552 159 A N 0.756 123.041 122.820 -0.891 0.000 1.851 159 A HA -0.068 4.276 4.320 0.041 0.000 0.216 159 A C 2.223 179.547 177.584 -0.433 0.000 1.195 159 A CA 2.248 53.773 52.037 -0.854 0.000 0.622 159 A CB -0.606 18.132 19.000 -0.437 0.000 0.831 159 A HN 0.378 nan 8.150 nan 0.000 0.444 160 K N -0.521 119.710 120.400 -0.282 0.000 2.015 160 K HA -0.298 4.047 4.320 0.041 0.000 0.216 160 K C 2.020 178.528 176.600 -0.154 0.000 1.052 160 K CA 2.115 58.294 56.287 -0.181 0.000 0.937 160 K CB -0.362 32.056 32.500 -0.138 0.000 0.719 160 K HN 0.488 nan 8.250 nan 0.000 0.446 161 N N -0.143 118.466 118.700 -0.151 0.000 2.192 161 N HA -0.175 4.589 4.740 0.041 0.000 0.188 161 N C 1.050 176.515 175.510 -0.075 0.000 1.013 161 N CA 1.656 54.650 53.050 -0.094 0.000 0.863 161 N CB -0.096 38.353 38.487 -0.064 0.000 0.990 161 N HN 0.319 nan 8.380 nan 0.000 0.430 162 A N -1.547 121.200 122.820 -0.121 0.000 2.345 162 A HA 0.504 4.849 4.320 0.041 0.000 0.225 162 A C 1.286 178.845 177.584 -0.041 0.000 1.243 162 A CA 0.390 52.404 52.037 -0.037 0.000 0.875 162 A CB -0.439 18.593 19.000 0.053 0.000 0.929 162 A HN 0.459 nan 8.150 nan 0.000 0.502 163 G N -1.138 107.612 108.800 -0.083 0.000 2.131 163 G HA2 -0.216 3.768 3.960 0.041 0.000 0.223 163 G HA3 -0.216 3.768 3.960 0.041 0.000 0.223 163 G C 0.076 174.918 174.900 -0.097 0.000 0.990 163 G CA 0.352 45.407 45.100 -0.075 0.000 0.671 163 G HN 0.382 nan 8.290 nan 0.000 0.521 164 M N 0.177 119.700 119.600 -0.129 0.000 2.444 164 M HA 0.528 5.032 4.480 0.041 0.000 0.319 164 M C 1.044 177.226 176.300 -0.197 0.000 1.183 164 M CA -0.706 54.504 55.300 -0.150 0.000 1.032 164 M CB 1.093 33.630 32.600 -0.105 0.000 1.569 164 M HN 0.087 nan 8.290 nan 0.000 0.468 165 R N 0.583 120.912 120.500 -0.285 0.000 2.577 165 R HA 0.479 4.844 4.340 0.041 0.000 0.269 165 R C -0.510 175.708 176.300 -0.136 0.000 1.084 165 R CA -0.354 55.585 56.100 -0.268 0.000 1.163 165 R CB 0.999 30.966 30.300 -0.555 0.000 1.100 165 R HN 0.792 nan 8.270 nan 0.000 0.547 166 S N 0.702 116.371 115.700 -0.052 0.000 2.521 166 S HA 0.565 5.060 4.470 0.041 0.000 0.295 166 S C -0.254 174.311 174.600 -0.059 0.000 1.098 166 S CA -0.928 57.242 58.200 -0.050 0.000 0.999 166 S CB 1.301 64.451 63.200 -0.084 0.000 1.034 166 S HN 0.460 nan 8.310 nan 0.000 0.483 167 I N 3.089 123.587 120.570 -0.120 0.000 2.382 167 I HA 0.378 4.573 4.170 0.041 0.000 0.285 167 I C -1.091 174.958 176.117 -0.114 0.000 1.007 167 I CA -0.604 60.549 61.300 -0.245 0.000 1.142 167 I CB 1.203 38.916 38.000 -0.478 0.000 1.289 167 I HN 0.668 nan 8.210 nan 0.000 0.453 168 F N 7.911 127.735 119.950 -0.211 0.000 2.411 168 F HA 0.434 4.985 4.527 0.041 0.000 0.355 168 F C -0.243 175.480 175.800 -0.128 0.000 1.117 168 F CA -0.570 57.345 58.000 -0.143 0.000 1.139 168 F CB 1.018 39.950 39.000 -0.113 0.000 1.120 168 F HN 0.064 nan 8.300 nan 0.000 0.493 169 V N 6.466 125.982 119.914 -0.663 0.000 2.318 169 V HA 0.187 4.332 4.120 0.041 0.000 0.271 169 V C -0.250 175.350 176.094 -0.824 0.000 1.030 169 V CA -0.712 61.273 62.300 -0.526 0.000 0.844 169 V CB 0.675 32.383 31.823 -0.190 0.000 1.015 169 V HN 0.668 nan 8.190 nan 0.000 0.460 170 N N 4.609 122.914 118.700 -0.658 0.000 2.678 170 N HA 0.317 5.081 4.740 0.041 0.000 0.231 170 N C 1.006 176.376 175.510 -0.234 0.000 1.038 170 N CA -0.227 52.533 53.050 -0.483 0.000 0.932 170 N CB 0.719 39.105 38.487 -0.168 0.000 1.176 170 N HN 0.494 nan 8.380 nan 0.000 0.511 171 R N 1.439 121.802 120.500 -0.229 0.000 2.051 171 R HA 0.010 4.375 4.340 0.041 0.000 0.225 171 R C 1.399 177.646 176.300 -0.088 0.000 1.155 171 R CA 0.948 56.941 56.100 -0.178 0.000 0.945 171 R CB -0.066 30.074 30.300 -0.267 0.000 0.840 171 R HN 0.393 nan 8.270 nan 0.000 0.432 172 K N 1.308 121.679 120.400 -0.049 0.000 2.611 172 K HA -0.085 4.260 4.320 0.041 0.000 0.193 172 K C -0.055 176.554 176.600 0.014 0.000 1.026 172 K CA 0.373 56.660 56.287 0.001 0.000 1.063 172 K CB -0.512 32.006 32.500 0.031 0.000 0.839 172 K HN 0.114 nan 8.250 nan 0.000 0.505 173 N N 1.561 120.262 118.700 0.003 0.000 2.725 173 N HA -0.120 4.644 4.740 0.041 0.000 0.251 173 N C -1.233 174.306 175.510 0.048 0.000 1.031 173 N CA 1.189 54.252 53.050 0.021 0.000 0.720 173 N CB -1.476 37.019 38.487 0.013 0.000 0.930 173 N HN 0.570 nan 8.380 nan 0.000 0.543 174 T N -0.184 114.415 114.554 0.076 0.000 2.909 174 T HA 0.469 4.843 4.350 0.041 0.000 0.289 174 T C 1.437 176.191 174.700 0.090 0.000 1.005 174 T CA -0.822 61.329 62.100 0.086 0.000 1.084 174 T CB 1.226 70.158 68.868 0.106 0.000 0.975 174 T HN 0.197 nan 8.240 nan 0.000 0.509 175 I N 1.798 122.406 120.570 0.063 0.000 3.075 175 I HA -0.106 4.088 4.170 0.041 0.000 0.320 175 I C 0.569 176.713 176.117 0.045 0.000 1.211 175 I CA 0.137 61.465 61.300 0.046 0.000 1.463 175 I CB 0.119 38.140 38.000 0.036 0.000 1.308 175 I HN 0.355 nan 8.210 nan 0.000 0.553 176 V N 6.102 126.025 119.914 0.015 0.000 2.572 176 V HA -0.041 4.104 4.120 0.041 0.000 0.291 176 V C 0.432 176.497 176.094 -0.048 0.000 1.039 176 V CA -0.008 62.269 62.300 -0.037 0.000 1.055 176 V CB 1.059 32.841 31.823 -0.068 0.000 0.969 176 V HN 0.631 nan 8.190 nan 0.000 0.482 177 D N 7.193 127.546 120.400 -0.077 0.000 2.338 177 D HA 0.199 4.864 4.640 0.041 0.000 0.255 177 D C -1.495 174.752 176.300 -0.088 0.000 1.237 177 D CA -1.963 52.005 54.000 -0.054 0.000 0.883 177 D CB 1.835 42.618 40.800 -0.028 0.000 1.087 177 D HN 0.230 nan 8.370 nan 0.000 0.485 178 P HA -0.098 nan 4.420 nan 0.000 0.218 178 P C 1.715 178.968 177.300 -0.078 0.000 1.148 178 P CA 0.549 63.610 63.100 -0.066 0.000 0.822 178 P CB 0.269 31.944 31.700 -0.041 0.000 0.784 179 I N -1.017 119.511 120.570 -0.069 0.000 2.335 179 I HA -0.128 4.066 4.170 0.041 0.000 0.251 179 I C 1.497 177.555 176.117 -0.098 0.000 1.129 179 I CA 1.577 62.835 61.300 -0.071 0.000 1.402 179 I CB -0.312 37.653 38.000 -0.058 0.000 1.069 179 I HN -0.068 nan 8.210 nan 0.000 0.424 180 G N -0.696 108.020 108.800 -0.140 0.000 3.820 180 G HA2 0.194 4.179 3.960 0.041 0.000 0.293 180 G HA3 0.194 4.179 3.960 0.041 0.000 0.293 180 G C 1.070 175.801 174.900 -0.282 0.000 1.152 180 G CA 0.245 45.215 45.100 -0.216 0.000 0.921 180 G HN 0.469 nan 8.290 nan 0.000 0.544 181 G N 0.324 109.008 108.800 -0.193 0.000 2.744 181 G HA2 0.037 4.021 3.960 0.041 0.000 0.211 181 G HA3 0.037 4.021 3.960 0.041 0.000 0.211 181 G C 0.900 175.715 174.900 -0.143 0.000 1.143 181 G CA 0.000 44.996 45.100 -0.174 0.000 0.788 181 G HN 0.410 nan 8.290 nan 0.000 0.534 182 K N 1.379 121.698 120.400 -0.135 0.000 3.122 182 K HA 0.233 4.578 4.320 0.041 0.000 0.193 182 K C -2.542 173.999 176.600 -0.098 0.000 1.141 182 K CA -1.428 54.801 56.287 -0.098 0.000 0.975 182 K CB 1.564 34.020 32.500 -0.074 0.000 1.173 182 K HN 0.165 nan 8.250 nan 0.000 0.546 183 P HA 0.040 nan 4.420 nan 0.000 0.274 183 P C -0.172 177.093 177.300 -0.059 0.000 1.237 183 P CA -0.071 62.978 63.100 -0.084 0.000 0.793 183 P CB 1.042 32.711 31.700 -0.052 0.000 0.977 184 D N -0.299 120.069 120.400 -0.053 0.000 2.178 184 D HA -0.004 4.661 4.640 0.041 0.000 0.202 184 D C 0.426 176.687 176.300 -0.064 0.000 0.974 184 D CA 1.418 55.404 54.000 -0.024 0.000 0.841 184 D CB 0.281 41.098 40.800 0.027 0.000 0.953 184 D HN 0.126 nan 8.370 nan 0.000 0.478 185 V N 1.044 120.859 119.914 -0.165 0.000 2.888 185 V HA 0.365 4.509 4.120 0.041 0.000 0.309 185 V C -0.479 175.484 176.094 -0.218 0.000 1.114 185 V CA -0.762 61.357 62.300 -0.303 0.000 0.940 185 V CB 2.945 34.279 31.823 -0.816 0.000 1.021 185 V HN -0.121 nan 8.190 nan 0.000 0.426 186 I N 4.527 125.005 120.570 -0.153 0.000 2.436 186 I HA 0.728 4.922 4.170 0.041 0.000 0.289 186 I C -0.484 175.556 176.117 -0.129 0.000 1.010 186 I CA -0.924 60.337 61.300 -0.065 0.000 1.098 186 I CB 2.000 40.029 38.000 0.048 0.000 1.266 186 I HN 0.540 nan 8.210 nan 0.000 0.434 187 V N 1.555 121.371 119.914 -0.163 0.000 3.001 187 V HA 0.498 4.643 4.120 0.041 0.000 0.314 187 V C -0.028 175.985 176.094 -0.134 0.000 1.099 187 V CA -0.675 61.539 62.300 -0.142 0.000 0.989 187 V CB 1.903 33.623 31.823 -0.172 0.000 1.040 187 V HN 0.764 nan 8.190 nan 0.000 0.434 188 N N 0.932 119.576 118.700 -0.093 0.000 2.395 188 N HA 0.113 4.877 4.740 0.041 0.000 0.175 188 N C -0.417 175.035 175.510 -0.097 0.000 1.029 188 N CA 1.026 54.018 53.050 -0.096 0.000 0.897 188 N CB 0.242 38.693 38.487 -0.061 0.000 0.991 188 N HN 1.006 nan 8.380 nan 0.000 0.441 189 D N -2.241 118.131 120.400 -0.046 0.000 2.792 189 D HA 0.036 4.701 4.640 0.041 0.000 0.335 189 D C -0.124 176.285 176.300 0.181 0.000 1.353 189 D CA -0.704 53.321 54.000 0.043 0.000 0.839 189 D CB -0.038 40.754 40.800 -0.014 0.000 1.396 189 D HN -0.303 nan 8.370 nan 0.000 0.479 190 F N 0.201 120.106 119.950 -0.074 0.000 2.293 190 F HA 0.116 4.667 4.527 0.041 0.000 0.300 190 F C 2.379 178.088 175.800 -0.153 0.000 1.086 190 F CA 1.016 59.001 58.000 -0.025 0.000 1.375 190 F CB -0.445 38.593 39.000 0.062 0.000 1.045 190 F HN 0.458 nan 8.300 nan 0.000 0.516 191 K N 0.685 120.980 120.400 -0.175 0.000 2.025 191 K HA -0.170 4.174 4.320 0.041 0.000 0.207 191 K C 1.891 178.339 176.600 -0.253 0.000 1.049 191 K CA 1.606 57.500 56.287 -0.655 0.000 0.933 191 K CB -0.126 31.988 32.500 -0.644 0.000 0.714 191 K HN 0.225 nan 8.250 nan 0.000 0.438 192 E N 0.623 120.751 120.200 -0.120 0.000 2.110 192 E HA -0.205 4.170 4.350 0.041 0.000 0.193 192 E C 1.991 178.576 176.600 -0.025 0.000 0.988 192 E CA 0.921 57.285 56.400 -0.060 0.000 0.804 192 E CB -0.096 29.576 29.700 -0.046 0.000 0.745 192 E HN 0.198 nan 8.360 nan 0.000 0.458 193 L N 0.532 121.728 121.223 -0.045 0.000 1.989 193 L HA -0.236 4.128 4.340 0.041 0.000 0.211 193 L C 2.227 179.132 176.870 0.058 0.000 1.071 193 L CA 1.847 56.652 54.840 -0.059 0.000 0.749 193 L CB -0.851 41.089 42.059 -0.199 0.000 0.890 193 L HN 0.174 nan 8.230 nan 0.000 0.431 194 Y N 0.340 120.593 120.300 -0.078 0.000 2.128 194 Y HA -0.302 4.272 4.550 0.040 0.000 0.284 194 Y C 2.406 178.297 175.900 -0.015 0.000 1.154 194 Y CA 2.134 60.211 58.100 -0.038 0.000 1.149 194 Y CB -0.055 38.372 38.460 -0.056 0.000 0.976 194 Y HN 0.389 nan 8.280 nan 0.000 0.505 195 E N -0.737 119.351 120.200 -0.188 0.000 2.110 195 E HA -0.275 4.099 4.350 0.041 0.000 0.193 195 E C 1.726 178.239 176.600 -0.145 0.000 0.988 195 E CA 1.357 57.610 56.400 -0.245 0.000 0.804 195 E CB -0.504 29.124 29.700 -0.119 0.000 0.745 195 E HN 0.732 nan 8.360 nan 0.000 0.458 196 W N 1.225 122.406 121.300 -0.200 0.000 2.381 196 W HA -0.125 4.560 4.660 0.042 0.000 0.301 196 W C 1.713 178.133 176.519 -0.165 0.000 1.205 196 W CA 1.257 58.501 57.345 -0.168 0.000 1.285 196 W CB -0.065 29.284 29.460 -0.186 0.000 1.133 196 W HN -0.063 nan 8.180 nan 0.000 0.521 197 I N 0.348 120.932 120.570 0.023 0.000 2.226 197 I HA -0.346 3.849 4.170 0.041 0.000 0.245 197 I C 2.461 178.437 176.117 -0.235 0.000 1.100 197 I CA 1.224 62.453 61.300 -0.118 0.000 1.374 197 I CB -0.818 37.208 38.000 0.044 0.000 1.057 197 I HN 0.002 nan 8.210 nan 0.000 0.413 198 L N 0.303 121.337 121.223 -0.315 0.000 2.043 198 L HA -0.246 4.118 4.340 0.041 0.000 0.212 198 L C 2.828 179.549 176.870 -0.249 0.000 1.075 198 L CA 1.588 56.245 54.840 -0.305 0.000 0.752 198 L CB -0.551 41.253 42.059 -0.426 0.000 0.891 198 L HN 0.226 nan 8.230 nan 0.000 0.432 199 R N -1.441 118.878 120.500 -0.301 0.000 2.092 199 R HA -0.203 4.162 4.340 0.041 0.000 0.231 199 R C 2.211 178.324 176.300 -0.311 0.000 1.119 199 R CA 1.471 57.396 56.100 -0.292 0.000 0.970 199 R CB -0.390 29.723 30.300 -0.311 0.000 0.864 199 R HN 0.300 nan 8.270 nan 0.000 0.440 200 Y N 1.907 121.837 120.300 -0.616 0.000 2.395 200 Y HA -0.035 4.540 4.550 0.041 0.000 0.293 200 Y C 1.202 177.005 175.900 -0.162 0.000 1.123 200 Y CA 0.661 58.430 58.100 -0.552 0.000 1.227 200 Y CB -0.006 37.843 38.460 -1.018 0.000 1.012 200 Y HN -0.218 nan 8.280 nan 0.000 0.552 201 K N 0.000 120.356 120.400 -0.073 0.000 2.780 201 K HA 0.000 4.345 4.320 0.041 0.000 0.191 201 K CA 0.000 56.315 56.287 0.046 0.000 0.838 201 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543