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 2g82_1_P DATA FIRST_RESID 1 DATA SEQUENCE MKVGINGFGR IGRQVFRILH SRGVEVALIN DLTDNKTLAH LLKYDSIYHR DATA SEQUENCE FPGEVAYDDQ YLYVDGKAIR ATAVKDPKEI PWAEAGVGVV IESTGVFTDA DATA SEQUENCE DKAKAHLEGG AKKVIITAPA KGEDITIVMG VNHEAYDPSR HHIISNASXT DATA SEQUENCE TNSLAPVMKV LEEAFGVEKA LMTTVHSYTN DQRLLDLPHK DLRRARAAAI DATA SEQUENCE NIIPTTTGAA KATALVLPSL KGRFDGMALR VPTATGSISD ITALLKREVT DATA SEQUENCE AEEVNAALKA AAEGPLKGIL AYTEDEIVLQ DIVMDPHSSI VDAKLTKALG DATA SEQUENCE NMVKVFAWYD NEWGYANRVA DLVELVLRKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 1.136 121.547 120.400 0.017 0.000 2.148 2 K HA 0.931 5.251 4.320 0.000 0.000 0.239 2 K C -0.541 176.062 176.600 0.004 0.000 1.018 2 K CA -0.739 55.563 56.287 0.024 0.000 0.923 2 K CB 2.279 34.811 32.500 0.054 0.000 1.117 2 K HN 0.720 nan 8.250 nan 0.000 0.477 3 V N 0.277 120.199 119.914 0.012 0.000 2.612 3 V HA 0.529 4.649 4.120 0.000 0.000 0.301 3 V C 0.428 176.530 176.094 0.013 0.000 1.046 3 V CA -0.664 61.623 62.300 -0.022 0.000 0.946 3 V CB 1.639 33.456 31.823 -0.010 0.000 1.003 3 V HN 0.935 nan 8.190 nan 0.000 0.459 4 G N 2.908 111.654 108.800 -0.089 0.000 2.533 4 G HA2 0.788 4.748 3.960 0.000 0.000 0.304 4 G HA3 0.788 4.748 3.960 0.000 0.000 0.304 4 G C -1.402 173.468 174.900 -0.048 0.000 1.263 4 G CA -0.635 44.469 45.100 0.007 0.000 0.964 4 G HN 0.575 nan 8.290 nan 0.000 0.479 5 I N 1.100 121.773 120.570 0.173 0.000 2.436 5 I HA 0.261 4.431 4.170 0.000 0.000 0.289 5 I C -0.861 175.443 176.117 0.311 0.000 1.010 5 I CA -0.882 60.526 61.300 0.181 0.000 1.098 5 I CB 2.329 40.480 38.000 0.252 0.000 1.266 5 I HN 0.300 nan 8.210 nan 0.000 0.434 6 N N 4.595 123.457 118.700 0.270 0.000 2.469 6 N HA 0.607 5.347 4.740 0.000 0.000 0.253 6 N C -0.288 175.396 175.510 0.291 0.000 0.970 6 N CA 0.045 53.309 53.050 0.357 0.000 0.940 6 N CB 1.396 40.161 38.487 0.464 0.000 1.128 6 N HN 0.843 nan 8.380 nan 0.000 0.503 7 G N 3.045 112.007 108.800 0.271 0.000 2.780 7 G HA2 -0.195 3.765 3.960 0.000 0.000 0.364 7 G HA3 -0.195 3.765 3.960 0.000 0.000 0.364 7 G C -0.713 174.350 174.900 0.271 0.000 1.045 7 G CA -0.777 44.463 45.100 0.233 0.000 1.202 7 G HN 0.490 nan 8.290 nan 0.000 0.534 8 F N 3.357 123.351 119.950 0.074 0.000 2.752 8 F HA 0.528 5.055 4.527 0.000 0.000 0.332 8 F C 1.142 176.979 175.800 0.063 0.000 1.188 8 F CA -0.057 57.974 58.000 0.053 0.000 1.296 8 F CB -0.161 38.839 39.000 0.000 0.000 1.526 8 F HN 0.555 nan 8.300 nan 0.000 0.576 9 G N 1.272 110.100 108.800 0.046 0.000 2.695 9 G HA2 0.160 4.120 3.960 0.000 0.000 0.213 9 G HA3 0.160 4.120 3.960 0.000 0.000 0.213 9 G C 1.043 175.929 174.900 -0.023 0.000 1.406 9 G CA -0.393 44.718 45.100 0.018 0.000 1.049 9 G HN 0.132 nan 8.290 nan 0.000 0.573 10 R N -0.714 119.812 120.500 0.043 0.000 2.083 10 R HA -0.042 4.298 4.340 0.000 0.000 0.237 10 R C 2.422 178.779 176.300 0.095 0.000 1.137 10 R CA 0.855 57.005 56.100 0.083 0.000 0.951 10 R CB -0.926 29.447 30.300 0.122 0.000 0.851 10 R HN 0.395 nan 8.270 nan 0.000 0.434 11 I N -0.124 120.508 120.570 0.103 0.000 2.286 11 I HA -0.075 4.095 4.170 0.000 0.000 0.245 11 I C 2.409 178.573 176.117 0.079 0.000 1.104 11 I CA 1.421 62.794 61.300 0.122 0.000 1.397 11 I CB -1.821 36.285 38.000 0.176 0.000 1.072 11 I HN 0.200 nan 8.210 nan 0.000 0.417 12 G N 0.995 109.838 108.800 0.072 0.000 2.440 12 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 12 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 12 G C 1.911 176.819 174.900 0.014 0.000 1.154 12 G CA 0.420 45.582 45.100 0.102 0.000 0.767 12 G HN 0.323 nan 8.290 nan 0.000 0.552 13 R N -0.466 119.881 120.500 -0.254 0.000 2.073 13 R HA -0.018 4.322 4.340 0.000 0.000 0.229 13 R C 2.778 179.088 176.300 0.016 0.000 1.120 13 R CA 1.106 56.962 56.100 -0.407 0.000 0.967 13 R CB -0.218 29.733 30.300 -0.582 0.000 0.862 13 R HN 0.257 nan 8.270 nan 0.000 0.436 14 Q N 0.394 120.216 119.800 0.037 0.000 2.119 14 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 14 Q C 2.292 178.205 176.000 -0.145 0.000 0.972 14 Q CA 1.089 56.894 55.803 0.004 0.000 0.847 14 Q CB -0.556 28.167 28.738 -0.025 0.000 0.903 14 Q HN 0.156 nan 8.270 nan 0.000 0.433 15 V N 0.902 120.772 119.914 -0.073 0.000 2.343 15 V HA -0.237 3.883 4.120 0.000 0.000 0.247 15 V C 2.004 178.105 176.094 0.012 0.000 1.051 15 V CA 1.765 64.014 62.300 -0.086 0.000 1.036 15 V CB -0.732 31.078 31.823 -0.021 0.000 0.654 15 V HN 0.236 nan 8.190 nan 0.000 0.451 16 F N 1.125 121.107 119.950 0.054 0.000 2.095 16 F HA -0.204 4.323 4.527 0.000 0.000 0.298 16 F C 2.663 178.575 175.800 0.186 0.000 1.104 16 F CA 1.846 59.942 58.000 0.161 0.000 1.232 16 F CB -0.255 38.937 39.000 0.320 0.000 0.987 16 F HN -0.065 nan 8.300 nan 0.000 0.475 17 R N 0.326 120.917 120.500 0.152 0.000 2.103 17 R HA -0.201 4.139 4.340 0.000 0.000 0.242 17 R C 2.235 178.537 176.300 0.005 0.000 1.142 17 R CA 2.195 58.407 56.100 0.187 0.000 0.960 17 R CB -0.715 29.809 30.300 0.373 0.000 0.858 17 R HN 0.406 nan 8.270 nan 0.000 0.439 18 I N 0.588 121.070 120.570 -0.147 0.000 2.233 18 I HA -0.258 3.912 4.170 0.000 0.000 0.243 18 I C 2.290 178.308 176.117 -0.165 0.000 1.093 18 I CA 1.073 62.243 61.300 -0.215 0.000 1.380 18 I CB -0.186 37.554 38.000 -0.433 0.000 1.067 18 I HN 0.115 nan 8.210 nan 0.000 0.413 19 L N -0.135 120.983 121.223 -0.175 0.000 2.046 19 L HA -0.273 4.067 4.340 0.000 0.000 0.208 19 L C 2.723 179.495 176.870 -0.164 0.000 1.077 19 L CA 1.594 56.342 54.840 -0.153 0.000 0.747 19 L CB -0.880 41.109 42.059 -0.116 0.000 0.896 19 L HN 0.346 nan 8.230 nan 0.000 0.432 20 H N 0.128 118.977 119.070 -0.368 0.000 2.352 20 H HA -0.184 4.372 4.556 0.000 0.000 0.299 20 H C 2.463 177.707 175.328 -0.140 0.000 1.097 20 H CA 1.876 57.734 56.048 -0.317 0.000 1.311 20 H CB 0.053 29.522 29.762 -0.489 0.000 1.377 20 H HN 0.358 nan 8.280 nan 0.000 0.504 21 S N -0.114 115.534 115.700 -0.087 0.000 2.423 21 S HA -0.104 4.366 4.470 0.000 0.000 0.231 21 S C 1.943 176.472 174.600 -0.118 0.000 1.014 21 S CA 0.889 59.033 58.200 -0.092 0.000 0.965 21 S CB -0.102 63.089 63.200 -0.015 0.000 0.785 21 S HN 0.487 nan 8.310 nan 0.000 0.495 22 R N 0.584 121.011 120.500 -0.123 0.000 2.310 22 R HA 0.259 4.599 4.340 0.000 0.000 0.202 22 R C 1.498 177.731 176.300 -0.112 0.000 0.933 22 R CA 0.418 56.453 56.100 -0.107 0.000 1.054 22 R CB -0.209 30.029 30.300 -0.104 0.000 0.985 22 R HN 0.600 nan 8.270 nan 0.000 0.489 23 G N 0.941 109.651 108.800 -0.150 0.000 2.143 23 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 23 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 23 G C 0.072 174.917 174.900 -0.091 0.000 0.991 23 G CA 0.015 45.035 45.100 -0.134 0.000 0.689 23 G HN 0.144 nan 8.290 nan 0.000 0.522 24 V N 0.965 120.827 119.914 -0.088 0.000 2.432 24 V HA 0.636 4.756 4.120 0.000 0.000 0.271 24 V C 0.793 176.874 176.094 -0.023 0.000 1.046 24 V CA 0.326 62.593 62.300 -0.053 0.000 0.945 24 V CB 0.845 32.631 31.823 -0.061 0.000 0.992 24 V HN 0.778 nan 8.190 nan 0.000 0.471 25 E N 4.662 124.868 120.200 0.010 0.000 2.257 25 E HA 0.468 4.818 4.350 0.000 0.000 0.278 25 E C -0.484 176.172 176.600 0.092 0.000 1.049 25 E CA -0.319 56.117 56.400 0.060 0.000 0.876 25 E CB 1.266 30.999 29.700 0.055 0.000 1.035 25 E HN 0.556 nan 8.360 nan 0.000 0.419 26 V N 2.004 122.019 119.914 0.168 0.000 2.407 26 V HA 0.536 4.656 4.120 0.000 0.000 0.278 26 V C 1.189 177.397 176.094 0.190 0.000 1.037 26 V CA 0.434 62.860 62.300 0.210 0.000 0.900 26 V CB 1.024 33.072 31.823 0.375 0.000 0.983 26 V HN 0.980 nan 8.190 nan 0.000 0.459 27 A N 5.143 128.054 122.820 0.151 0.000 2.229 27 A HA 0.549 4.869 4.320 0.000 0.000 0.211 27 A C 0.232 177.890 177.584 0.123 0.000 1.193 27 A CA 0.282 52.398 52.037 0.133 0.000 0.879 27 A CB 0.296 19.369 19.000 0.122 0.000 0.911 27 A HN 0.639 nan 8.150 nan 0.000 0.492 28 L N 0.005 121.323 121.223 0.157 0.000 2.526 28 L HA 0.591 4.931 4.340 0.000 0.000 0.263 28 L C -2.023 174.924 176.870 0.128 0.000 0.943 28 L CA -0.553 54.355 54.840 0.112 0.000 0.859 28 L CB 2.012 44.158 42.059 0.145 0.000 1.313 28 L HN 0.146 nan 8.230 nan 0.000 0.406 29 I N 3.790 124.321 120.570 -0.065 0.000 2.406 29 I HA 0.428 4.598 4.170 0.000 0.000 0.290 29 I C -0.755 175.278 176.117 -0.141 0.000 0.999 29 I CA -0.470 60.747 61.300 -0.138 0.000 1.124 29 I CB 1.980 39.666 38.000 -0.524 0.000 1.289 29 I HN 0.546 nan 8.210 nan 0.000 0.441 30 N N 4.776 123.468 118.700 -0.014 0.000 2.284 30 N HA 0.442 5.182 4.740 0.000 0.000 0.300 30 N C -1.397 174.147 175.510 0.058 0.000 1.047 30 N CA -0.340 52.693 53.050 -0.028 0.000 0.821 30 N CB 2.075 40.536 38.487 -0.042 0.000 1.337 30 N HN 0.659 nan 8.380 nan 0.000 0.482 31 D N 1.742 122.160 120.400 0.030 0.000 3.344 31 D HA 0.321 4.961 4.640 0.000 0.000 0.308 31 D C -0.265 176.066 176.300 0.051 0.000 1.356 31 D CA -0.268 53.780 54.000 0.079 0.000 0.998 31 D CB 0.760 41.619 40.800 0.098 0.000 1.370 31 D HN 0.415 nan 8.370 nan 0.000 0.610 32 L N 0.479 121.731 121.223 0.050 0.000 2.858 32 L HA 0.228 4.568 4.340 0.000 0.000 0.251 32 L C 0.892 177.770 176.870 0.013 0.000 1.149 32 L CA 0.160 55.019 54.840 0.030 0.000 0.955 32 L CB 1.179 43.259 42.059 0.036 0.000 1.289 32 L HN 0.176 nan 8.230 nan 0.000 0.542 33 T N -0.860 113.700 114.554 0.009 0.000 2.927 33 T HA 0.355 4.705 4.350 0.000 0.000 0.286 33 T C -1.105 173.578 174.700 -0.030 0.000 1.040 33 T CA -0.640 61.458 62.100 -0.004 0.000 1.010 33 T CB 1.581 70.456 68.868 0.011 0.000 1.177 33 T HN 0.216 nan 8.240 nan 0.000 0.546 34 D N 1.167 121.541 120.400 -0.043 0.000 2.383 34 D HA 0.264 4.904 4.640 0.000 0.000 0.248 34 D C 0.894 177.129 176.300 -0.107 0.000 1.170 34 D CA -0.460 53.502 54.000 -0.064 0.000 0.977 34 D CB 0.321 41.089 40.800 -0.053 0.000 1.120 34 D HN 0.341 nan 8.370 nan 0.000 0.481 35 N N -0.285 118.343 118.700 -0.120 0.000 2.331 35 N HA -0.125 4.615 4.740 0.000 0.000 0.180 35 N C 1.371 176.614 175.510 -0.446 0.000 1.019 35 N CA 0.647 53.598 53.050 -0.165 0.000 0.881 35 N CB -0.274 38.203 38.487 -0.015 0.000 0.972 35 N HN 0.574 nan 8.380 nan 0.000 0.435 36 K N 0.546 120.511 120.400 -0.725 0.000 2.044 36 K HA -0.104 4.216 4.320 0.000 0.000 0.210 36 K C 1.495 177.832 176.600 -0.439 0.000 1.049 36 K CA 1.612 57.230 56.287 -1.116 0.000 0.927 36 K CB -0.050 32.086 32.500 -0.606 0.000 0.713 36 K HN 0.052 nan 8.250 nan 0.000 0.443 37 T N 1.605 116.028 114.554 -0.219 0.000 2.812 37 T HA -0.043 4.307 4.350 0.000 0.000 0.264 37 T C 1.795 176.513 174.700 0.030 0.000 1.042 37 T CA 1.192 63.261 62.100 -0.051 0.000 1.140 37 T CB -0.110 68.739 68.868 -0.031 0.000 0.870 37 T HN 0.146 nan 8.240 nan 0.000 0.445 38 L N 0.916 122.134 121.223 -0.007 0.000 2.042 38 L HA -0.122 4.218 4.340 0.000 0.000 0.210 38 L C 3.072 180.006 176.870 0.106 0.000 1.076 38 L CA 1.345 56.242 54.840 0.095 0.000 0.749 38 L CB -0.735 41.289 42.059 -0.059 0.000 0.893 38 L HN 0.247 nan 8.230 nan 0.000 0.432 39 A N -0.616 122.191 122.820 -0.022 0.000 1.902 39 A HA -0.290 4.030 4.320 0.000 0.000 0.217 39 A C 2.112 179.730 177.584 0.056 0.000 1.181 39 A CA 1.933 53.973 52.037 0.004 0.000 0.623 39 A CB -0.829 18.186 19.000 0.026 0.000 0.818 39 A HN 0.517 nan 8.150 nan 0.000 0.443 40 H N -0.204 118.867 119.070 0.002 0.000 2.321 40 H HA 0.007 4.563 4.556 0.000 0.000 0.300 40 H C 1.759 177.165 175.328 0.131 0.000 1.087 40 H CA 1.939 58.042 56.048 0.093 0.000 1.319 40 H CB -0.220 29.592 29.762 0.084 0.000 1.379 40 H HN 0.360 nan 8.280 nan 0.000 0.501 41 L N -0.517 120.792 121.223 0.142 0.000 2.083 41 L HA -0.136 4.204 4.340 0.000 0.000 0.209 41 L C 2.369 179.254 176.870 0.025 0.000 1.083 41 L CA 0.803 55.697 54.840 0.089 0.000 0.752 41 L CB -0.338 41.786 42.059 0.109 0.000 0.899 41 L HN 0.318 nan 8.230 nan 0.000 0.433 42 L N 0.133 121.372 121.223 0.027 0.000 2.056 42 L HA -0.204 4.136 4.340 0.000 0.000 0.207 42 L C 2.530 179.384 176.870 -0.026 0.000 1.078 42 L CA 1.792 56.622 54.840 -0.017 0.000 0.749 42 L CB -0.550 41.492 42.059 -0.027 0.000 0.901 42 L HN 0.111 nan 8.230 nan 0.000 0.433 43 K N -1.483 118.848 120.400 -0.115 0.000 2.026 43 K HA -0.162 4.158 4.320 0.000 0.000 0.208 43 K C -0.359 176.058 176.600 -0.306 0.000 1.048 43 K CA 1.134 57.278 56.287 -0.238 0.000 0.929 43 K CB -0.074 32.169 32.500 -0.428 0.000 0.713 43 K HN 0.255 nan 8.250 nan 0.000 0.439 44 Y N 0.799 121.055 120.300 -0.074 0.000 2.328 44 Y HA 0.264 4.814 4.550 0.000 0.000 0.333 44 Y C -0.734 175.171 175.900 0.008 0.000 0.958 44 Y CA -1.419 56.649 58.100 -0.054 0.000 1.167 44 Y CB 1.440 39.783 38.460 -0.196 0.000 1.151 44 Y HN -0.013 nan 8.280 nan 0.000 0.470 45 D N 1.360 121.904 120.400 0.239 0.000 2.502 45 D HA 0.205 4.846 4.640 0.000 0.000 0.249 45 D C 0.154 176.561 176.300 0.179 0.000 1.092 45 D CA -0.162 53.951 54.000 0.188 0.000 0.839 45 D CB 2.013 42.941 40.800 0.213 0.000 1.264 45 D HN 0.504 nan 8.370 nan 0.000 0.511 46 S N 2.920 118.686 115.700 0.111 0.000 2.447 46 S HA -0.068 4.402 4.470 0.000 0.000 0.233 46 S C 1.729 176.297 174.600 -0.054 0.000 1.006 46 S CA 0.402 58.658 58.200 0.094 0.000 0.957 46 S CB 0.280 63.517 63.200 0.062 0.000 0.773 46 S HN 0.582 nan 8.310 nan 0.000 0.507 47 I N -0.926 119.485 120.570 -0.265 0.000 2.899 47 I HA 0.123 4.293 4.170 0.000 0.000 0.257 47 I C 1.224 176.768 176.117 -0.954 0.000 1.115 47 I CA 0.994 61.895 61.300 -0.665 0.000 1.451 47 I CB -1.231 36.221 38.000 -0.914 0.000 1.251 47 I HN 0.234 nan 8.210 nan 0.000 0.456 48 Y N 0.169 120.303 120.300 -0.278 0.000 2.457 48 Y HA 0.219 4.769 4.550 0.000 0.000 0.263 48 Y C 0.867 176.676 175.900 -0.153 0.000 1.164 48 Y CA -0.502 57.419 58.100 -0.297 0.000 1.274 48 Y CB -0.726 37.603 38.460 -0.218 0.000 1.097 48 Y HN 0.272 nan 8.280 nan 0.000 0.523 49 H N -1.649 117.464 119.070 0.072 0.000 1.452 49 H HA -0.246 4.310 4.556 0.000 0.000 0.090 49 H C 0.343 175.735 175.328 0.107 0.000 2.464 49 H CA -0.296 55.798 56.048 0.077 0.000 1.901 49 H CB -0.524 29.258 29.762 0.033 0.000 2.257 49 H HN 0.088 nan 8.280 nan 0.000 0.961 50 R N 1.413 122.054 120.500 0.234 0.000 2.522 50 R HA 0.113 4.453 4.340 0.000 0.000 0.284 50 R C -0.866 175.509 176.300 0.125 0.000 1.032 50 R CA 0.008 56.184 56.100 0.127 0.000 1.049 50 R CB -0.210 30.138 30.300 0.079 0.000 0.956 50 R HN 0.352 nan 8.270 nan 0.000 0.422 51 F N 7.391 127.336 119.950 -0.007 0.000 2.608 51 F HA 0.177 4.704 4.527 0.000 0.000 0.380 51 F C -1.479 174.340 175.800 0.032 0.000 1.083 51 F CA -1.784 56.235 58.000 0.032 0.000 1.266 51 F CB 0.612 39.626 39.000 0.022 0.000 1.076 51 F HN 0.573 nan 8.300 nan 0.000 0.574 52 P HA 0.297 nan 4.420 nan 0.000 0.230 52 P C -0.197 176.873 177.300 -0.383 0.000 1.791 52 P CA 0.344 63.202 63.100 -0.404 0.000 1.020 52 P CB -0.134 31.366 31.700 -0.334 0.000 1.977 53 G N 0.818 109.583 108.800 -0.057 0.000 2.317 53 G HA2 0.144 4.104 3.960 0.000 0.000 0.293 53 G HA3 0.144 4.104 3.960 0.000 0.000 0.293 53 G C -1.781 173.333 174.900 0.356 0.000 1.287 53 G CA -0.634 44.594 45.100 0.212 0.000 0.850 53 G HN 0.048 nan 8.290 nan 0.000 0.515 54 E N -0.196 120.184 120.200 0.300 0.000 2.197 54 E HA 0.569 4.919 4.350 0.000 0.000 0.281 54 E C -0.557 176.142 176.600 0.166 0.000 0.995 54 E CA -0.444 56.072 56.400 0.195 0.000 0.808 54 E CB 2.070 31.854 29.700 0.139 0.000 1.093 54 E HN 0.388 nan 8.360 nan 0.000 0.394 55 V N 1.633 121.604 119.914 0.096 0.000 2.487 55 V HA 0.767 4.887 4.120 0.000 0.000 0.298 55 V C -0.050 176.113 176.094 0.116 0.000 1.028 55 V CA -0.644 61.679 62.300 0.039 0.000 0.860 55 V CB 1.507 33.282 31.823 -0.081 0.000 0.991 55 V HN 0.809 nan 8.190 nan 0.000 0.427 56 A N 4.356 127.286 122.820 0.183 0.000 2.524 56 A HA 1.098 5.418 4.320 0.000 0.000 0.286 56 A C -1.461 176.372 177.584 0.415 0.000 1.203 56 A CA -0.634 51.541 52.037 0.229 0.000 0.736 56 A CB 2.272 21.321 19.000 0.082 0.000 1.322 56 A HN 1.578 nan 8.150 nan 0.000 0.424 57 Y N -1.243 119.216 120.300 0.266 0.000 2.641 57 Y HA 0.681 5.231 4.550 -0.000 0.000 0.333 57 Y C -1.284 174.784 175.900 0.280 0.000 1.174 57 Y CA -0.818 57.449 58.100 0.278 0.000 1.057 57 Y CB 0.844 39.371 38.460 0.112 0.000 1.322 57 Y HN 0.881 nan 8.280 nan 0.000 0.457 58 D N -0.880 119.737 120.400 0.363 0.000 2.867 58 D HA 0.265 4.905 4.640 0.000 0.000 0.308 58 D C -0.248 176.216 176.300 0.273 0.000 1.202 58 D CA -0.455 53.685 54.000 0.233 0.000 1.035 58 D CB 0.403 41.334 40.800 0.219 0.000 1.427 58 D HN 0.427 nan 8.370 nan 0.000 0.570 59 D N -1.097 119.405 120.400 0.169 0.000 2.263 59 D HA -0.085 4.555 4.640 0.000 0.000 0.208 59 D C 1.216 177.514 176.300 -0.003 0.000 0.971 59 D CA 1.400 55.455 54.000 0.090 0.000 0.867 59 D CB 0.131 40.964 40.800 0.056 0.000 0.929 59 D HN 0.305 nan 8.370 nan 0.000 0.492 60 Q N -1.639 118.141 119.800 -0.033 0.000 2.378 60 Q HA 0.186 4.526 4.340 0.000 0.000 0.229 60 Q C -0.554 175.092 176.000 -0.590 0.000 0.882 60 Q CA 0.290 55.898 55.803 -0.326 0.000 0.936 60 Q CB 0.764 29.253 28.738 -0.415 0.000 1.092 60 Q HN 0.246 nan 8.270 nan 0.000 0.535 61 Y N -1.109 119.125 120.300 -0.109 0.000 2.534 61 Y HA 0.488 5.038 4.550 0.000 0.000 0.345 61 Y C -0.930 174.778 175.900 -0.321 0.000 1.031 61 Y CA -1.382 56.531 58.100 -0.312 0.000 1.022 61 Y CB 1.235 39.328 38.460 -0.611 0.000 1.292 61 Y HN -0.163 nan 8.280 nan 0.000 0.459 62 L N 2.274 123.370 121.223 -0.211 0.000 2.343 62 L HA 0.433 4.773 4.340 0.000 0.000 0.275 62 L C -1.249 175.398 176.870 -0.371 0.000 1.056 62 L CA -0.963 53.763 54.840 -0.190 0.000 0.804 62 L CB 0.397 42.306 42.059 -0.251 0.000 1.203 62 L HN 0.481 nan 8.230 nan 0.000 0.440 63 Y N 2.108 122.433 120.300 0.042 0.000 2.326 63 Y HA 0.590 5.140 4.550 0.000 0.000 0.331 63 Y C -0.409 175.506 175.900 0.025 0.000 0.962 63 Y CA -0.889 57.232 58.100 0.035 0.000 1.167 63 Y CB 1.745 40.219 38.460 0.023 0.000 1.148 63 Y HN 0.134 nan 8.280 nan 0.000 0.463 64 V N 3.520 123.538 119.914 0.172 0.000 2.407 64 V HA 0.229 4.349 4.120 0.000 0.000 0.291 64 V C -0.494 175.754 176.094 0.256 0.000 1.018 64 V CA -1.205 61.176 62.300 0.135 0.000 0.842 64 V CB 1.365 33.228 31.823 0.066 0.000 0.996 64 V HN 0.861 nan 8.190 nan 0.000 0.426 65 D N 4.508 125.068 120.400 0.266 0.000 2.701 65 D HA -0.220 4.420 4.640 0.000 0.000 0.235 65 D C 1.365 177.789 176.300 0.206 0.000 1.155 65 D CA 1.781 55.939 54.000 0.262 0.000 0.649 65 D CB -0.958 40.055 40.800 0.355 0.000 1.050 65 D HN 1.361 nan 8.370 nan 0.000 0.425 66 G N -1.406 107.505 108.800 0.186 0.000 2.417 66 G HA2 -0.303 3.657 3.960 0.000 0.000 0.233 66 G HA3 -0.303 3.657 3.960 0.000 0.000 0.233 66 G C 0.651 175.679 174.900 0.212 0.000 1.103 66 G CA 1.121 46.316 45.100 0.158 0.000 0.647 66 G HN 1.080 nan 8.290 nan 0.000 0.512 67 K N 0.661 121.186 120.400 0.208 0.000 2.416 67 K HA 0.792 5.112 4.320 0.000 0.000 0.283 67 K C 0.498 177.181 176.600 0.137 0.000 1.037 67 K CA 0.968 57.360 56.287 0.174 0.000 0.995 67 K CB 0.398 33.014 32.500 0.193 0.000 0.938 67 K HN 2.047 nan 8.250 nan 0.000 0.475 68 A N 2.516 125.362 122.820 0.043 0.000 2.366 68 A HA 0.672 4.992 4.320 0.000 0.000 0.272 68 A C -0.160 177.384 177.584 -0.067 0.000 1.135 68 A CA -0.418 51.499 52.037 -0.200 0.000 0.804 68 A CB -0.137 18.627 19.000 -0.393 0.000 1.064 68 A HN 0.792 nan 8.150 nan 0.000 0.499 69 I N 2.897 123.430 120.570 -0.063 0.000 2.447 69 I HA 0.296 4.466 4.170 0.000 0.000 0.287 69 I C 0.204 176.354 176.117 0.056 0.000 1.023 69 I CA -0.918 60.399 61.300 0.027 0.000 1.083 69 I CB 1.508 39.483 38.000 -0.040 0.000 1.245 69 I HN 0.565 nan 8.210 nan 0.000 0.434 70 R N 4.015 124.557 120.500 0.069 0.000 2.585 70 R HA 0.465 4.805 4.340 0.000 0.000 0.275 70 R C -0.486 175.675 176.300 -0.231 0.000 1.018 70 R CA 0.030 56.018 56.100 -0.186 0.000 1.072 70 R CB 0.786 30.988 30.300 -0.164 0.000 0.953 70 R HN 0.785 nan 8.270 nan 0.000 0.419 71 A N 2.669 125.301 122.820 -0.313 0.000 2.375 71 A HA 0.526 4.846 4.320 0.000 0.000 0.295 71 A C -0.336 177.102 177.584 -0.243 0.000 1.066 71 A CA -0.555 51.318 52.037 -0.273 0.000 0.722 71 A CB 1.311 20.146 19.000 -0.274 0.000 1.206 71 A HN 0.745 nan 8.150 nan 0.000 0.435 72 T N -1.475 112.951 114.554 -0.214 0.000 2.864 72 T HA 0.822 5.172 4.350 0.000 0.000 0.289 72 T C -0.248 174.376 174.700 -0.128 0.000 1.082 72 T CA -0.180 61.812 62.100 -0.180 0.000 1.009 72 T CB 1.999 70.739 68.868 -0.213 0.000 1.234 72 T HN 1.832 nan 8.240 nan 0.000 0.526 73 A N 1.223 123.983 122.820 -0.099 0.000 3.258 73 A HA 0.626 4.946 4.320 0.000 0.000 0.318 73 A C -0.536 177.020 177.584 -0.046 0.000 0.990 73 A CA -0.571 51.433 52.037 -0.056 0.000 0.885 73 A CB 0.075 19.049 19.000 -0.043 0.000 1.090 73 A HN 0.743 nan 8.150 nan 0.000 0.479 74 V N 1.669 121.552 119.914 -0.053 0.000 2.328 74 V HA 0.457 4.577 4.120 0.000 0.000 0.278 74 V C 1.429 177.530 176.094 0.011 0.000 1.021 74 V CA 0.312 62.583 62.300 -0.048 0.000 0.838 74 V CB 0.682 32.440 31.823 -0.107 0.000 0.999 74 V HN 0.796 nan 8.190 nan 0.000 0.447 75 K N 3.009 123.427 120.400 0.031 0.000 2.148 75 K HA -0.085 4.235 4.320 0.000 0.000 0.204 75 K C 0.813 177.491 176.600 0.130 0.000 1.050 75 K CA 1.491 57.831 56.287 0.089 0.000 0.942 75 K CB -0.067 32.472 32.500 0.066 0.000 0.724 75 K HN 0.701 nan 8.250 nan 0.000 0.446 76 D N -0.302 120.123 120.400 0.043 0.000 2.317 76 D HA 0.198 4.838 4.640 0.000 0.000 0.234 76 D C -1.891 174.349 176.300 -0.101 0.000 1.112 76 D CA -2.646 51.346 54.000 -0.013 0.000 0.840 76 D CB 1.864 42.648 40.800 -0.027 0.000 1.078 76 D HN -0.021 nan 8.370 nan 0.000 0.486 77 P HA -0.161 nan 4.420 nan 0.000 0.219 77 P C 1.154 178.343 177.300 -0.185 0.000 1.146 77 P CA 1.327 64.256 63.100 -0.285 0.000 0.808 77 P CB 0.098 31.307 31.700 -0.818 0.000 0.779 78 K N 0.823 121.112 120.400 -0.185 0.000 2.211 78 K HA -0.170 4.150 4.320 0.000 0.000 0.204 78 K C 1.791 178.348 176.600 -0.071 0.000 1.047 78 K CA 1.598 57.825 56.287 -0.101 0.000 0.935 78 K CB -1.421 31.025 32.500 -0.090 0.000 0.728 78 K HN 0.411 nan 8.250 nan 0.000 0.452 79 E N -0.717 119.426 120.200 -0.094 0.000 2.474 79 E HA 0.208 4.558 4.350 0.000 0.000 0.195 79 E C -0.256 176.242 176.600 -0.170 0.000 1.039 79 E CA -0.427 55.911 56.400 -0.103 0.000 0.881 79 E CB 0.116 29.764 29.700 -0.086 0.000 0.970 79 E HN 0.587 nan 8.360 nan 0.000 0.486 80 I N 3.859 124.282 120.570 -0.246 0.000 2.533 80 I HA 0.046 4.216 4.170 0.000 0.000 0.284 80 I C -1.970 173.818 176.117 -0.549 0.000 1.109 80 I CA -1.732 59.257 61.300 -0.519 0.000 1.412 80 I CB 0.454 37.919 38.000 -0.891 0.000 1.396 80 I HN -0.203 nan 8.210 nan 0.000 0.543 81 P HA 0.080 nan 4.420 nan 0.000 0.225 81 P C 0.168 177.358 177.300 -0.183 0.000 1.830 81 P CA -0.248 62.710 63.100 -0.236 0.000 1.051 81 P CB -0.145 31.457 31.700 -0.164 0.000 1.929 82 W N 2.001 123.305 121.300 0.007 0.000 2.358 82 W HA -0.140 4.520 4.660 -0.000 0.000 0.303 82 W C 2.476 178.997 176.519 0.003 0.000 1.208 82 W CA 0.889 58.236 57.345 0.004 0.000 1.274 82 W CB -1.027 28.440 29.460 0.012 0.000 1.138 82 W HN 0.211 nan 8.180 nan 0.000 0.515 83 A N 1.034 123.990 122.820 0.226 0.000 1.883 83 A HA -0.254 4.066 4.320 0.000 0.000 0.217 83 A C 1.868 179.505 177.584 0.088 0.000 1.186 83 A CA 2.865 54.981 52.037 0.132 0.000 0.624 83 A CB -1.428 17.628 19.000 0.092 0.000 0.822 83 A HN 0.357 nan 8.150 nan 0.000 0.444 84 E N -0.695 119.540 120.200 0.058 0.000 2.204 84 E HA 0.160 4.510 4.350 0.000 0.000 0.194 84 E C 1.908 178.537 176.600 0.049 0.000 0.989 84 E CA 1.582 58.004 56.400 0.035 0.000 0.824 84 E CB -0.851 28.850 29.700 0.002 0.000 0.756 84 E HN 1.053 nan 8.360 nan 0.000 0.477 85 A N -1.035 121.828 122.820 0.071 0.000 2.275 85 A HA 0.497 4.817 4.320 0.000 0.000 0.212 85 A C 2.217 179.864 177.584 0.106 0.000 1.201 85 A CA 1.131 53.222 52.037 0.091 0.000 0.843 85 A CB -0.387 18.676 19.000 0.106 0.000 0.873 85 A HN 1.508 nan 8.150 nan 0.000 0.492 86 G N -1.093 107.767 108.800 0.101 0.000 2.143 86 G HA2 -0.201 3.759 3.960 0.000 0.000 0.248 86 G HA3 -0.201 3.759 3.960 0.000 0.000 0.248 86 G C 0.148 175.102 174.900 0.089 0.000 0.991 86 G CA 0.222 45.372 45.100 0.084 0.000 0.689 86 G HN 0.751 nan 8.290 nan 0.000 0.522 87 V N 0.502 120.498 119.914 0.137 0.000 2.455 87 V HA 0.557 4.677 4.120 0.000 0.000 0.273 87 V C 1.569 177.680 176.094 0.028 0.000 1.045 87 V CA 1.020 63.382 62.300 0.103 0.000 0.976 87 V CB 1.251 33.208 31.823 0.222 0.000 0.993 87 V HN 0.524 nan 8.190 nan 0.000 0.475 88 G N 3.954 112.736 108.800 -0.031 0.000 2.784 88 G HA2 0.209 4.169 3.960 0.000 0.000 0.208 88 G HA3 0.209 4.169 3.960 0.000 0.000 0.208 88 G C 0.191 175.018 174.900 -0.122 0.000 1.120 88 G CA 0.186 45.252 45.100 -0.056 0.000 0.774 88 G HN 0.507 nan 8.290 nan 0.000 0.528 89 V N 1.667 121.486 119.914 -0.159 0.000 2.378 89 V HA 0.462 4.582 4.120 0.000 0.000 0.288 89 V C -0.631 175.262 176.094 -0.335 0.000 1.016 89 V CA -0.750 61.432 62.300 -0.196 0.000 0.840 89 V CB 1.840 33.588 31.823 -0.125 0.000 0.994 89 V HN -0.062 nan 8.190 nan 0.000 0.431 90 V N 6.455 126.091 119.914 -0.465 0.000 2.398 90 V HA 0.458 4.578 4.120 0.000 0.000 0.286 90 V C 0.042 175.905 176.094 -0.386 0.000 1.026 90 V CA -0.447 61.446 62.300 -0.680 0.000 0.868 90 V CB 1.760 32.858 31.823 -1.208 0.000 0.982 90 V HN 0.691 nan 8.190 nan 0.000 0.443 91 I N 4.184 124.594 120.570 -0.267 0.000 2.337 91 I HA 0.246 4.416 4.170 0.000 0.000 0.291 91 I C 0.294 176.375 176.117 -0.060 0.000 1.046 91 I CA -0.072 61.161 61.300 -0.111 0.000 1.324 91 I CB 0.884 38.864 38.000 -0.034 0.000 1.409 91 I HN 0.569 nan 8.210 nan 0.000 0.494 92 E N 5.619 125.819 120.200 0.001 0.000 2.028 92 E HA 0.204 4.554 4.350 0.000 0.000 0.266 92 E C -0.083 176.616 176.600 0.166 0.000 0.962 92 E CA -0.427 56.050 56.400 0.128 0.000 0.784 92 E CB 0.489 30.311 29.700 0.202 0.000 1.114 92 E HN 0.523 nan 8.360 nan 0.000 0.414 93 S N 1.249 117.056 115.700 0.177 0.000 2.809 93 S HA 0.039 4.509 4.470 0.000 0.000 0.248 93 S C 1.086 175.775 174.600 0.148 0.000 1.071 93 S CA 0.049 58.344 58.200 0.158 0.000 1.059 93 S CB -0.086 63.204 63.200 0.151 0.000 0.923 93 S HN 0.425 nan 8.310 nan 0.000 0.516 94 T N -2.095 112.555 114.554 0.160 0.000 3.014 94 T HA 0.372 4.722 4.350 0.000 0.000 0.263 94 T C 1.885 176.587 174.700 0.002 0.000 1.078 94 T CA 1.063 63.217 62.100 0.089 0.000 1.135 94 T CB -0.644 68.267 68.868 0.071 0.000 0.895 94 T HN 1.292 nan 8.240 nan 0.000 0.480 95 G N 0.661 109.466 108.800 0.008 0.000 2.179 95 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 95 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 95 G C 0.915 175.749 174.900 -0.109 0.000 0.977 95 G CA 0.676 45.760 45.100 -0.026 0.000 0.641 95 G HN 1.516 nan 8.290 nan 0.000 0.533 96 V N -3.575 116.175 119.914 -0.273 0.000 3.528 96 V HA 0.692 4.812 4.120 0.000 0.000 0.294 96 V C 0.864 176.636 176.094 -0.537 0.000 1.404 96 V CA 0.445 62.465 62.300 -0.466 0.000 1.065 96 V CB -0.295 31.135 31.823 -0.656 0.000 0.904 96 V HN 0.338 nan 8.190 nan 0.000 0.435 97 F N 1.808 121.797 119.950 0.066 0.000 2.761 97 F HA 0.407 4.934 4.527 0.000 0.000 0.367 97 F C 1.708 177.551 175.800 0.071 0.000 1.386 97 F CA -0.150 57.889 58.000 0.065 0.000 1.177 97 F CB 0.061 39.113 39.000 0.087 0.000 1.092 97 F HN 0.166 nan 8.300 nan 0.000 0.517 98 T N -4.401 110.249 114.554 0.161 0.000 3.088 98 T HA -0.042 4.308 4.350 0.000 0.000 0.259 98 T C 0.560 175.324 174.700 0.107 0.000 1.122 98 T CA 0.175 62.347 62.100 0.121 0.000 1.095 98 T CB -0.027 68.883 68.868 0.071 0.000 0.930 98 T HN 0.090 nan 8.240 nan 0.000 0.508 99 D N 1.347 121.815 120.400 0.114 0.000 2.343 99 D HA 0.447 5.087 4.640 0.000 0.000 0.255 99 D C 1.332 177.694 176.300 0.103 0.000 1.187 99 D CA 0.086 54.142 54.000 0.094 0.000 0.875 99 D CB 1.298 42.150 40.800 0.086 0.000 1.136 99 D HN 0.194 nan 8.370 nan 0.000 0.469 100 A N 4.466 127.335 122.820 0.081 0.000 1.978 100 A HA -0.210 4.110 4.320 0.000 0.000 0.220 100 A C 1.708 179.329 177.584 0.061 0.000 1.170 100 A CA 1.312 53.395 52.037 0.077 0.000 0.636 100 A CB -0.183 18.856 19.000 0.066 0.000 0.810 100 A HN 0.627 nan 8.150 nan 0.000 0.448 101 D N -0.317 120.115 120.400 0.053 0.000 2.218 101 D HA -0.112 4.528 4.640 0.000 0.000 0.204 101 D C 1.879 178.191 176.300 0.021 0.000 0.976 101 D CA 1.251 55.273 54.000 0.037 0.000 0.853 101 D CB -0.090 40.731 40.800 0.036 0.000 0.939 101 D HN 0.567 nan 8.370 nan 0.000 0.481 102 K N 0.240 120.665 120.400 0.042 0.000 2.128 102 K HA 0.163 4.483 4.320 0.000 0.000 0.202 102 K C 2.108 178.640 176.600 -0.113 0.000 1.050 102 K CA 0.596 56.885 56.287 0.003 0.000 0.966 102 K CB 0.141 32.749 32.500 0.180 0.000 0.759 102 K HN -0.048 nan 8.250 nan 0.000 0.454 103 A N 2.139 124.964 122.820 0.008 0.000 2.019 103 A HA -0.176 4.144 4.320 0.000 0.000 0.219 103 A C 2.272 179.854 177.584 -0.002 0.000 1.164 103 A CA 2.139 54.192 52.037 0.026 0.000 0.644 103 A CB -0.711 18.388 19.000 0.164 0.000 0.805 103 A HN 0.331 nan 8.150 nan 0.000 0.449 104 K N -0.423 119.977 120.400 -0.001 0.000 2.360 104 K HA 0.221 4.541 4.320 0.000 0.000 0.201 104 K C 2.151 178.732 176.600 -0.032 0.000 1.046 104 K CA 1.674 57.969 56.287 0.014 0.000 0.945 104 K CB -1.355 31.159 32.500 0.024 0.000 0.750 104 K HN 0.927 nan 8.250 nan 0.000 0.464 105 A N 0.940 123.674 122.820 -0.143 0.000 1.986 105 A HA -0.244 4.076 4.320 0.000 0.000 0.220 105 A C 2.144 179.667 177.584 -0.102 0.000 1.171 105 A CA 1.621 53.550 52.037 -0.180 0.000 0.640 105 A CB -0.737 18.063 19.000 -0.333 0.000 0.811 105 A HN 0.756 nan 8.150 nan 0.000 0.451 106 H N -0.084 119.014 119.070 0.046 0.000 2.421 106 H HA -0.051 4.505 4.556 0.000 0.000 0.298 106 H C 1.958 177.351 175.328 0.109 0.000 1.087 106 H CA 1.549 57.685 56.048 0.146 0.000 1.330 106 H CB -0.357 29.398 29.762 -0.011 0.000 1.388 106 H HN 0.491 nan 8.280 nan 0.000 0.526 107 L N 0.459 121.769 121.223 0.145 0.000 2.201 107 L HA -0.125 4.215 4.340 0.000 0.000 0.212 107 L C 2.279 179.198 176.870 0.082 0.000 1.105 107 L CA 0.937 55.828 54.840 0.085 0.000 0.775 107 L CB -0.347 41.739 42.059 0.044 0.000 0.913 107 L HN 0.248 nan 8.230 nan 0.000 0.440 108 E N 0.539 120.783 120.200 0.073 0.000 2.110 108 E HA -0.154 4.196 4.350 0.000 0.000 0.193 108 E C 2.145 178.792 176.600 0.079 0.000 0.988 108 E CA 1.116 57.547 56.400 0.052 0.000 0.804 108 E CB -0.232 29.479 29.700 0.018 0.000 0.745 108 E HN 0.552 nan 8.360 nan 0.000 0.458 109 G N -0.435 108.456 108.800 0.151 0.000 2.848 109 G HA2 0.103 4.063 3.960 0.000 0.000 0.208 109 G HA3 0.103 4.063 3.960 0.000 0.000 0.208 109 G C 0.996 176.026 174.900 0.216 0.000 1.152 109 G CA 0.437 45.645 45.100 0.179 0.000 0.789 109 G HN 0.424 nan 8.290 nan 0.000 0.531 110 G N -1.555 107.353 108.800 0.180 0.000 2.192 110 G HA2 0.166 4.126 3.960 0.000 0.000 0.193 110 G HA3 0.166 4.126 3.960 0.000 0.000 0.193 110 G C 0.568 175.530 174.900 0.104 0.000 0.999 110 G CA 0.150 45.325 45.100 0.126 0.000 0.659 110 G HN 1.234 nan 8.290 nan 0.000 0.503 111 A N -0.029 122.854 122.820 0.105 0.000 2.466 111 A HA 0.672 4.992 4.320 0.000 0.000 0.238 111 A C 1.374 178.941 177.584 -0.029 0.000 1.074 111 A CA 1.920 53.931 52.037 -0.042 0.000 0.774 111 A CB 0.464 19.318 19.000 -0.244 0.000 1.015 111 A HN 1.646 nan 8.150 nan 0.000 0.498 112 K N 0.802 121.172 120.400 -0.050 0.000 2.365 112 K HA 0.227 4.547 4.320 0.000 0.000 0.195 112 K C 0.551 177.143 176.600 -0.013 0.000 1.079 112 K CA 0.927 57.188 56.287 -0.044 0.000 0.979 112 K CB 0.188 32.666 32.500 -0.037 0.000 0.929 112 K HN 0.649 nan 8.250 nan 0.000 0.523 113 K N 0.120 120.509 120.400 -0.019 0.000 2.464 113 K HA 0.632 4.952 4.320 0.000 0.000 0.253 113 K C -1.581 174.988 176.600 -0.052 0.000 0.933 113 K CA -0.892 55.412 56.287 0.028 0.000 0.801 113 K CB 2.164 34.691 32.500 0.044 0.000 1.271 113 K HN -0.005 nan 8.250 nan 0.000 0.430 114 V N 3.346 123.257 119.914 -0.004 0.000 2.531 114 V HA 0.486 4.606 4.120 0.000 0.000 0.301 114 V C -0.248 175.837 176.094 -0.015 0.000 1.034 114 V CA -0.838 61.435 62.300 -0.044 0.000 0.865 114 V CB 1.841 33.688 31.823 0.041 0.000 0.995 114 V HN 0.612 nan 8.190 nan 0.000 0.424 115 I N 5.628 126.166 120.570 -0.053 0.000 2.330 115 I HA 0.419 4.589 4.170 0.000 0.000 0.286 115 I C -0.250 175.876 176.117 0.014 0.000 1.025 115 I CA -0.227 61.054 61.300 -0.031 0.000 1.197 115 I CB 1.217 39.172 38.000 -0.075 0.000 1.358 115 I HN 0.454 nan 8.210 nan 0.000 0.467 116 I N 5.693 126.296 120.570 0.055 0.000 2.396 116 I HA 0.052 4.222 4.170 0.000 0.000 0.289 116 I C 1.116 177.303 176.117 0.118 0.000 1.056 116 I CA -0.079 61.280 61.300 0.098 0.000 1.365 116 I CB 1.075 39.140 38.000 0.108 0.000 1.407 116 I HN 0.593 nan 8.210 nan 0.000 0.509 117 T N 3.244 117.890 114.554 0.153 0.000 3.607 117 T HA 0.667 5.017 4.350 0.000 0.000 0.225 117 T C -0.026 174.822 174.700 0.246 0.000 0.904 117 T CA -0.447 61.812 62.100 0.265 0.000 0.962 117 T CB -0.333 68.708 68.868 0.288 0.000 1.221 117 T HN 0.728 nan 8.240 nan 0.000 0.641 118 A N 1.215 124.141 122.820 0.176 0.000 2.567 118 A HA 0.702 5.022 4.320 0.000 0.000 0.291 118 A C -3.219 174.410 177.584 0.075 0.000 1.048 118 A CA -1.656 50.427 52.037 0.077 0.000 0.661 118 A CB 0.276 19.305 19.000 0.048 0.000 1.288 118 A HN 0.231 nan 8.150 nan 0.000 0.424 119 P HA 0.390 nan 4.420 nan 0.000 0.265 119 P C -0.223 177.102 177.300 0.041 0.000 1.187 119 P CA 0.739 63.861 63.100 0.036 0.000 0.766 119 P CB 0.771 32.480 31.700 0.015 0.000 0.820 120 A N 2.806 125.651 122.820 0.042 0.000 2.387 120 A HA 0.720 5.040 4.320 0.000 0.000 0.303 120 A C -0.704 176.902 177.584 0.038 0.000 1.145 120 A CA -0.645 51.421 52.037 0.048 0.000 0.801 120 A CB 1.294 20.328 19.000 0.057 0.000 1.342 120 A HN 0.461 nan 8.150 nan 0.000 0.440 121 K N -0.143 120.282 120.400 0.043 0.000 2.323 121 K HA 0.514 4.834 4.320 0.000 0.000 0.259 121 K C 0.530 177.153 176.600 0.039 0.000 0.947 121 K CA 0.276 56.584 56.287 0.035 0.000 0.819 121 K CB 1.054 33.575 32.500 0.035 0.000 1.109 121 K HN 1.973 nan 8.250 nan 0.000 0.429 122 G N 2.623 111.442 108.800 0.032 0.000 2.148 122 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 122 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 122 G C -0.026 174.895 174.900 0.036 0.000 0.981 122 G CA 0.679 45.798 45.100 0.033 0.000 0.670 122 G HN 0.774 nan 8.290 nan 0.000 0.528 123 E N 0.630 120.849 120.200 0.032 0.000 2.408 123 E HA 0.187 4.537 4.350 0.000 0.000 0.259 123 E C 0.482 177.088 176.600 0.010 0.000 1.110 123 E CA 0.251 56.669 56.400 0.029 0.000 0.929 123 E CB 0.579 30.294 29.700 0.026 0.000 0.971 123 E HN 0.137 nan 8.360 nan 0.000 0.438 124 D N 1.034 121.438 120.400 0.007 0.000 2.123 124 D HA 0.128 4.768 4.640 0.000 0.000 0.200 124 D C 0.630 176.844 176.300 -0.143 0.000 0.976 124 D CA 1.034 55.026 54.000 -0.013 0.000 0.831 124 D CB 0.227 41.050 40.800 0.038 0.000 0.974 124 D HN 0.462 nan 8.370 nan 0.000 0.469 125 I N -1.136 119.320 120.570 -0.190 0.000 2.882 125 I HA 0.106 4.276 4.170 0.000 0.000 0.298 125 I C -1.444 174.609 176.117 -0.107 0.000 1.462 125 I CA -0.320 60.834 61.300 -0.243 0.000 1.000 125 I CB 2.413 40.054 38.000 -0.598 0.000 1.340 125 I HN -0.340 nan 8.210 nan 0.000 0.462 126 T N 6.617 121.132 114.554 -0.065 0.000 2.779 126 T HA 0.598 4.948 4.350 0.000 0.000 0.280 126 T C -0.565 174.132 174.700 -0.005 0.000 0.987 126 T CA -0.328 61.762 62.100 -0.016 0.000 0.966 126 T CB 0.896 69.768 68.868 0.005 0.000 0.933 126 T HN 0.178 nan 8.240 nan 0.000 0.442 127 I N 3.536 124.111 120.570 0.008 0.000 2.474 127 I HA 0.459 4.629 4.170 0.000 0.000 0.294 127 I C -0.340 175.795 176.117 0.029 0.000 1.005 127 I CA -0.978 60.337 61.300 0.025 0.000 1.113 127 I CB 1.874 39.886 38.000 0.019 0.000 1.289 127 I HN 0.299 nan 8.210 nan 0.000 0.436 128 V N 6.222 126.165 119.914 0.047 0.000 2.350 128 V HA 0.330 4.450 4.120 0.000 0.000 0.285 128 V C 0.402 176.529 176.094 0.054 0.000 1.014 128 V CA -0.772 61.553 62.300 0.042 0.000 0.831 128 V CB 1.590 33.444 31.823 0.052 0.000 1.000 128 V HN 0.578 nan 8.190 nan 0.000 0.433 129 M N 3.353 122.947 119.600 -0.010 0.000 2.260 129 M HA 0.219 4.699 4.480 0.000 0.000 0.348 129 M C 1.480 177.753 176.300 -0.046 0.000 1.342 129 M CA 1.384 56.634 55.300 -0.084 0.000 1.040 129 M CB -0.474 32.013 32.600 -0.188 0.000 1.810 129 M HN 1.042 nan 8.290 nan 0.000 0.453 130 G N 2.506 111.286 108.800 -0.032 0.000 2.217 130 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 130 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 130 G C 0.528 175.538 174.900 0.183 0.000 0.990 130 G CA 0.316 45.466 45.100 0.085 0.000 0.627 130 G HN 0.544 nan 8.290 nan 0.000 0.522 131 V N 0.606 120.635 119.914 0.191 0.000 2.948 131 V HA 0.238 4.359 4.120 0.000 0.000 0.234 131 V C 1.401 177.547 176.094 0.086 0.000 1.205 131 V CA 1.634 63.999 62.300 0.109 0.000 1.234 131 V CB 0.412 32.278 31.823 0.072 0.000 1.020 131 V HN 0.685 nan 8.190 nan 0.000 0.491 132 N N 0.071 118.833 118.700 0.104 0.000 2.387 132 N HA -0.025 4.715 4.740 0.000 0.000 0.259 132 N C 1.236 176.766 175.510 0.034 0.000 1.369 132 N CA 0.054 53.124 53.050 0.034 0.000 0.867 132 N CB -0.591 37.914 38.487 0.031 0.000 1.341 132 N HN 0.663 nan 8.380 nan 0.000 0.495 133 H N 0.343 119.432 119.070 0.032 0.000 2.456 133 H HA 0.068 4.624 4.556 0.000 0.000 0.296 133 H C 0.495 175.878 175.328 0.092 0.000 1.079 133 H CA 0.901 56.978 56.048 0.048 0.000 1.322 133 H CB -0.079 29.689 29.762 0.011 0.000 1.388 133 H HN 0.338 nan 8.280 nan 0.000 0.538 134 E N 0.879 120.829 120.200 -0.416 0.000 2.338 134 E HA 0.019 4.370 4.350 0.000 0.000 0.197 134 E C 2.168 178.743 176.600 -0.040 0.000 1.007 134 E CA 0.579 56.852 56.400 -0.212 0.000 0.849 134 E CB 0.064 29.610 29.700 -0.257 0.000 0.774 134 E HN 0.634 nan 8.360 nan 0.000 0.506 135 A N 0.995 123.818 122.820 0.005 0.000 2.066 135 A HA -0.118 4.202 4.320 0.000 0.000 0.218 135 A C 0.884 178.571 177.584 0.171 0.000 1.157 135 A CA 0.049 52.126 52.037 0.066 0.000 0.670 135 A CB -0.458 18.574 19.000 0.053 0.000 0.804 135 A HN 0.345 nan 8.150 nan 0.000 0.453 136 Y N 1.392 121.752 120.300 0.099 0.000 2.632 136 Y HA 0.256 4.806 4.550 0.000 0.000 0.329 136 Y C -0.412 175.578 175.900 0.150 0.000 1.174 136 Y CA -0.191 58.032 58.100 0.205 0.000 1.469 136 Y CB 0.314 38.843 38.460 0.116 0.000 1.242 136 Y HN 0.226 nan 8.280 nan 0.000 0.540 137 D N 9.215 129.220 120.400 -0.659 0.000 2.505 137 D HA 0.244 4.884 4.640 0.000 0.000 0.250 137 D C -2.171 173.565 176.300 -0.940 0.000 1.164 137 D CA -2.544 51.027 54.000 -0.716 0.000 0.870 137 D CB 2.005 42.432 40.800 -0.622 0.000 1.160 137 D HN 0.329 nan 8.370 nan 0.000 0.549 138 P HA -0.103 nan 4.420 nan 0.000 0.225 138 P C 0.984 178.206 177.300 -0.132 0.000 1.148 138 P CA 0.635 63.531 63.100 -0.341 0.000 0.779 138 P CB 0.196 31.865 31.700 -0.053 0.000 0.780 139 S N -1.828 113.753 115.700 -0.198 0.000 2.593 139 S HA 0.144 4.614 4.470 0.000 0.000 0.217 139 S C 1.729 176.236 174.600 -0.154 0.000 0.966 139 S CA -0.081 58.065 58.200 -0.090 0.000 0.914 139 S CB -0.292 62.847 63.200 -0.102 0.000 0.776 139 S HN -0.007 nan 8.310 nan 0.000 0.523 140 R N -0.162 120.078 120.500 -0.433 0.000 2.573 140 R HA 0.265 4.605 4.340 0.000 0.000 0.224 140 R C -0.444 175.440 176.300 -0.694 0.000 0.904 140 R CA 0.232 56.005 56.100 -0.545 0.000 0.995 140 R CB 0.087 29.997 30.300 -0.650 0.000 1.430 140 R HN 0.563 nan 8.270 nan 0.000 0.631 141 H N 0.699 119.395 119.070 -0.624 0.000 2.638 141 H HA 0.332 4.888 4.556 0.000 0.000 0.317 141 H C 0.233 175.402 175.328 -0.266 0.000 1.006 141 H CA -0.471 55.342 56.048 -0.393 0.000 1.222 141 H CB 1.135 30.806 29.762 -0.151 0.000 1.419 141 H HN 0.070 nan 8.280 nan 0.000 0.489 142 H N 2.359 121.555 119.070 0.211 0.000 2.800 142 H HA 0.225 4.781 4.556 0.000 0.000 0.257 142 H C 0.234 175.632 175.328 0.116 0.000 0.967 142 H CA 0.275 56.412 56.048 0.149 0.000 1.192 142 H CB 1.503 31.317 29.762 0.087 0.000 1.441 142 H HN 0.428 nan 8.280 nan 0.000 0.461 143 I N 3.719 124.401 120.570 0.186 0.000 2.359 143 I HA 0.267 4.437 4.170 0.000 0.000 0.284 143 I C -0.203 175.966 176.117 0.087 0.000 1.018 143 I CA -0.556 60.818 61.300 0.123 0.000 1.173 143 I CB 1.413 39.479 38.000 0.111 0.000 1.326 143 I HN 0.046 nan 8.210 nan 0.000 0.462 144 I N 2.279 122.891 120.570 0.070 0.000 2.785 144 I HA 0.689 4.859 4.170 0.000 0.000 0.302 144 I C -0.528 175.606 176.117 0.028 0.000 1.069 144 I CA -0.503 60.820 61.300 0.038 0.000 1.045 144 I CB 2.312 40.338 38.000 0.044 0.000 1.236 144 I HN 0.417 nan 8.210 nan 0.000 0.429 145 S N 2.563 118.276 115.700 0.022 0.000 2.509 145 S HA 0.366 4.836 4.470 0.000 0.000 0.297 145 S C 0.097 174.719 174.600 0.036 0.000 1.118 145 S CA -0.576 57.649 58.200 0.042 0.000 1.074 145 S CB 1.241 64.470 63.200 0.048 0.000 1.038 145 S HN 0.801 nan 8.310 nan 0.000 0.498 146 N N 2.754 121.494 118.700 0.066 0.000 2.276 146 N HA 0.425 5.165 4.740 0.000 0.000 0.212 146 N C 0.398 176.012 175.510 0.175 0.000 1.127 146 N CA 0.730 53.815 53.050 0.058 0.000 0.834 146 N CB -0.138 38.323 38.487 -0.043 0.000 1.014 146 N HN 1.000 nan 8.380 nan 0.000 0.491 147 A N -0.873 122.040 122.820 0.155 0.000 6.366 147 A HA -0.164 4.156 4.320 0.000 0.000 0.248 147 A C 0.474 178.165 177.584 0.179 0.000 2.181 147 A CA 0.544 52.666 52.037 0.141 0.000 0.702 147 A CB -2.038 17.028 19.000 0.110 0.000 1.003 147 A HN 0.732 nan 8.150 nan 0.000 0.367 151 T N 3.005 117.532 114.554 -0.044 0.000 2.746 151 T HA -0.077 4.273 4.350 0.000 0.000 0.267 151 T C 1.813 176.510 174.700 -0.006 0.000 1.039 151 T CA 1.236 63.332 62.100 -0.007 0.000 1.142 151 T CB -0.330 68.555 68.868 0.028 0.000 0.866 151 T HN 0.333 nan 8.240 nan 0.000 0.444 152 N N 1.166 119.869 118.700 0.004 0.000 2.289 152 N HA -0.091 4.649 4.740 0.000 0.000 0.184 152 N C 2.218 177.688 175.510 -0.067 0.000 1.016 152 N CA 1.455 54.514 53.050 0.015 0.000 0.872 152 N CB -0.155 38.396 38.487 0.107 0.000 0.973 152 N HN 0.518 nan 8.380 nan 0.000 0.433 153 S N 0.610 116.158 115.700 -0.252 0.000 2.406 153 S HA 0.033 4.503 4.470 0.000 0.000 0.228 153 S C 2.061 176.590 174.600 -0.119 0.000 1.020 153 S CA 0.391 58.394 58.200 -0.329 0.000 0.965 153 S CB -0.312 62.294 63.200 -0.989 0.000 0.798 153 S HN 0.188 nan 8.310 nan 0.000 0.488 154 L N 0.967 122.152 121.223 -0.063 0.000 2.127 154 L HA 0.235 4.575 4.340 0.000 0.000 0.203 154 L C 3.220 180.134 176.870 0.075 0.000 1.080 154 L CA 0.868 55.744 54.840 0.060 0.000 0.768 154 L CB -0.817 41.344 42.059 0.171 0.000 0.924 154 L HN 0.432 nan 8.230 nan 0.000 0.444 155 A N 0.737 123.596 122.820 0.066 0.000 1.902 155 A HA -0.105 4.215 4.320 0.000 0.000 0.217 155 A C -0.130 177.477 177.584 0.038 0.000 1.181 155 A CA 1.600 53.674 52.037 0.062 0.000 0.623 155 A CB -1.717 17.320 19.000 0.061 0.000 0.818 155 A HN 0.258 nan 8.150 nan 0.000 0.443 156 P HA -0.098 nan 4.420 nan 0.000 0.216 156 P C 1.624 178.945 177.300 0.034 0.000 1.153 156 P CA 1.261 64.385 63.100 0.040 0.000 0.848 156 P CB -0.102 31.630 31.700 0.053 0.000 0.787 157 V N -0.845 119.091 119.914 0.036 0.000 2.307 157 V HA -0.232 3.888 4.120 0.000 0.000 0.245 157 V C 2.366 178.460 176.094 0.000 0.000 1.045 157 V CA 1.693 64.013 62.300 0.033 0.000 1.024 157 V CB -1.105 30.742 31.823 0.039 0.000 0.651 157 V HN 0.078 nan 8.190 nan 0.000 0.449 158 M N -0.106 119.475 119.600 -0.032 0.000 2.213 158 M HA -0.174 4.306 4.480 0.000 0.000 0.263 158 M C 2.140 178.402 176.300 -0.063 0.000 1.062 158 M CA 1.661 56.901 55.300 -0.100 0.000 1.105 158 M CB -1.253 31.237 32.600 -0.183 0.000 1.385 158 M HN 0.374 nan 8.290 nan 0.000 0.417 159 K N 0.486 120.868 120.400 -0.029 0.000 2.032 159 K HA -0.127 4.193 4.320 0.000 0.000 0.209 159 K C 1.850 178.426 176.600 -0.040 0.000 1.048 159 K CA 1.464 57.736 56.287 -0.026 0.000 0.927 159 K CB 0.047 32.544 32.500 -0.004 0.000 0.712 159 K HN 0.131 nan 8.250 nan 0.000 0.441 160 V N 1.792 121.688 119.914 -0.029 0.000 2.295 160 V HA -0.252 3.868 4.120 0.000 0.000 0.246 160 V C 2.354 178.401 176.094 -0.080 0.000 1.049 160 V CA 1.648 63.916 62.300 -0.052 0.000 1.024 160 V CB -0.380 31.436 31.823 -0.011 0.000 0.648 160 V HN 0.332 nan 8.190 nan 0.000 0.447 161 L N -0.148 121.076 121.223 0.003 0.000 2.056 161 L HA -0.169 4.171 4.340 0.000 0.000 0.207 161 L C 2.672 179.561 176.870 0.030 0.000 1.078 161 L CA 1.767 56.673 54.840 0.109 0.000 0.749 161 L CB -0.599 41.522 42.059 0.104 0.000 0.901 161 L HN 0.377 nan 8.230 nan 0.000 0.433 162 E N 0.895 121.075 120.200 -0.033 0.000 2.077 162 E HA -0.233 4.117 4.350 0.000 0.000 0.193 162 E C 1.953 178.509 176.600 -0.074 0.000 0.989 162 E CA 1.631 58.004 56.400 -0.044 0.000 0.800 162 E CB 0.014 29.681 29.700 -0.054 0.000 0.746 162 E HN 0.434 nan 8.360 nan 0.000 0.452 163 E N -0.635 119.499 120.200 -0.110 0.000 2.112 163 E HA -0.009 4.341 4.350 0.000 0.000 0.190 163 E C 1.893 178.361 176.600 -0.219 0.000 0.979 163 E CA 0.792 57.114 56.400 -0.130 0.000 0.814 163 E CB -0.053 29.582 29.700 -0.108 0.000 0.762 163 E HN 0.365 nan 8.360 nan 0.000 0.460 164 A N -0.113 122.467 122.820 -0.400 0.000 1.935 164 A HA 0.024 4.344 4.320 0.000 0.000 0.214 164 A C 1.489 178.608 177.584 -0.774 0.000 1.178 164 A CA 0.820 52.402 52.037 -0.758 0.000 0.640 164 A CB -0.087 18.119 19.000 -1.324 0.000 0.825 164 A HN 0.212 nan 8.150 nan 0.000 0.447 165 F N -1.606 118.329 119.950 -0.025 0.000 2.729 165 F HA 0.451 4.978 4.527 0.000 0.000 0.304 165 F C 1.174 176.957 175.800 -0.028 0.000 1.008 165 F CA 0.319 58.305 58.000 -0.025 0.000 1.188 165 F CB 0.355 39.340 39.000 -0.026 0.000 0.980 165 F HN 0.363 nan 8.300 nan 0.000 0.627 166 G N 1.777 110.639 108.800 0.103 0.000 3.019 166 G HA2 -0.021 3.939 3.960 0.000 0.000 0.686 166 G HA3 -0.021 3.939 3.960 0.000 0.000 0.686 166 G C -1.266 173.664 174.900 0.052 0.000 1.056 166 G CA -0.933 44.197 45.100 0.051 0.000 0.774 166 G HN 0.089 nan 8.290 nan 0.000 0.583 167 V N 2.897 122.813 119.914 0.004 0.000 2.357 167 V HA 0.449 4.569 4.120 0.000 0.000 0.284 167 V C 1.211 177.291 176.094 -0.023 0.000 1.018 167 V CA 0.290 62.575 62.300 -0.025 0.000 0.841 167 V CB 1.493 33.265 31.823 -0.085 0.000 0.991 167 V HN 0.996 nan 8.190 nan 0.000 0.437 168 E N 4.476 124.666 120.200 -0.015 0.000 2.051 168 E HA 0.008 4.358 4.350 0.000 0.000 0.189 168 E C 0.533 177.129 176.600 -0.007 0.000 0.979 168 E CA 1.310 57.705 56.400 -0.007 0.000 0.803 168 E CB 0.303 30.001 29.700 -0.003 0.000 0.761 168 E HN 0.802 nan 8.360 nan 0.000 0.451 169 K N -2.463 117.929 120.400 -0.013 0.000 2.642 169 K HA 0.747 5.067 4.320 0.000 0.000 0.290 169 K C -1.642 174.956 176.600 -0.003 0.000 1.006 169 K CA -0.725 55.566 56.287 0.006 0.000 0.869 169 K CB 1.307 33.824 32.500 0.029 0.000 1.499 169 K HN 0.004 nan 8.250 nan 0.000 0.403 170 A N 1.189 124.044 122.820 0.059 0.000 2.604 170 A HA 0.747 5.067 4.320 0.000 0.000 0.295 170 A C -1.801 175.975 177.584 0.319 0.000 1.067 170 A CA -0.878 51.217 52.037 0.096 0.000 0.683 170 A CB 1.419 20.332 19.000 -0.145 0.000 1.281 170 A HN 0.543 nan 8.150 nan 0.000 0.407 171 L N 1.113 122.476 121.223 0.235 0.000 2.371 171 L HA 0.868 5.208 4.340 0.000 0.000 0.262 171 L C -0.492 176.474 176.870 0.160 0.000 1.006 171 L CA -0.881 54.067 54.840 0.180 0.000 0.818 171 L CB 2.317 44.416 42.059 0.067 0.000 1.354 171 L HN 0.972 nan 8.230 nan 0.000 0.415 172 M N -0.167 119.465 119.600 0.053 0.000 2.575 172 M HA 0.755 5.235 4.480 0.000 0.000 0.284 172 M C -1.035 175.241 176.300 -0.039 0.000 1.253 172 M CA -0.345 54.966 55.300 0.019 0.000 0.861 172 M CB 2.044 34.690 32.600 0.076 0.000 1.733 172 M HN 0.225 nan 8.290 nan 0.000 0.462 173 T N 0.577 115.109 114.554 -0.037 0.000 2.861 173 T HA 0.681 5.031 4.350 0.000 0.000 0.287 173 T C -1.128 173.578 174.700 0.010 0.000 1.003 173 T CA -0.594 61.495 62.100 -0.018 0.000 0.977 173 T CB 1.748 70.609 68.868 -0.012 0.000 0.996 173 T HN 0.855 nan 8.240 nan 0.000 0.448 174 T N 2.211 116.799 114.554 0.056 0.000 2.794 174 T HA 0.557 4.907 4.350 0.000 0.000 0.280 174 T C -0.614 174.156 174.700 0.117 0.000 0.987 174 T CA -0.495 61.682 62.100 0.128 0.000 0.993 174 T CB 0.398 69.424 68.868 0.262 0.000 0.939 174 T HN 0.321 nan 8.240 nan 0.000 0.449 175 V N 7.337 127.299 119.914 0.081 0.000 2.350 175 V HA 0.420 4.540 4.120 0.000 0.000 0.276 175 V C -0.101 176.022 176.094 0.050 0.000 1.028 175 V CA -0.683 61.653 62.300 0.061 0.000 0.860 175 V CB 0.723 32.560 31.823 0.023 0.000 0.990 175 V HN 0.838 nan 8.190 nan 0.000 0.453 176 H N 2.895 121.947 119.070 -0.030 0.000 2.679 176 H HA 0.453 5.009 4.556 0.000 0.000 0.360 176 H C -0.177 175.110 175.328 -0.069 0.000 1.105 176 H CA -0.456 55.556 56.048 -0.060 0.000 1.196 176 H CB 2.298 32.056 29.762 -0.006 0.000 1.636 176 H HN 0.586 nan 8.280 nan 0.000 0.531 177 S N 3.182 118.892 115.700 0.016 0.000 2.566 177 S HA 0.018 4.488 4.470 0.000 0.000 0.280 177 S C -0.274 174.397 174.600 0.119 0.000 1.343 177 S CA -0.228 57.933 58.200 -0.065 0.000 1.036 177 S CB -0.102 62.967 63.200 -0.219 0.000 0.866 177 S HN 0.453 nan 8.310 nan 0.000 0.526 178 Y N 0.405 120.768 120.300 0.105 0.000 2.426 178 Y HA 0.524 5.074 4.550 0.000 0.000 0.344 178 Y C 0.770 176.714 175.900 0.074 0.000 1.256 178 Y CA -0.895 57.243 58.100 0.064 0.000 1.451 178 Y CB -0.465 38.011 38.460 0.025 0.000 1.342 178 Y HN 0.624 nan 8.280 nan 0.000 0.600 179 T N -2.131 112.595 114.554 0.286 0.000 2.831 179 T HA 0.321 4.671 4.350 0.000 0.000 0.287 179 T C 0.284 175.076 174.700 0.154 0.000 1.070 179 T CA -1.039 61.181 62.100 0.201 0.000 1.010 179 T CB 1.234 70.174 68.868 0.120 0.000 1.264 179 T HN 0.580 nan 8.240 nan 0.000 0.532 180 N N 1.282 120.051 118.700 0.116 0.000 2.573 180 N HA -0.052 4.688 4.740 0.000 0.000 0.187 180 N C 1.182 176.734 175.510 0.069 0.000 1.107 180 N CA 0.829 53.928 53.050 0.082 0.000 0.918 180 N CB -0.287 38.243 38.487 0.073 0.000 0.966 180 N HN 0.778 nan 8.380 nan 0.000 0.448 181 D N -0.752 119.694 120.400 0.076 0.000 2.363 181 D HA -0.065 4.575 4.640 0.000 0.000 0.226 181 D C 0.465 176.853 176.300 0.146 0.000 1.020 181 D CA 0.407 54.472 54.000 0.109 0.000 0.892 181 D CB 0.154 41.008 40.800 0.090 0.000 0.900 181 D HN 0.236 nan 8.370 nan 0.000 0.531 182 Q N -0.411 119.425 119.800 0.061 0.000 2.207 182 Q HA 0.478 4.818 4.340 0.000 0.000 0.237 182 Q C -0.213 175.787 176.000 -0.001 0.000 0.998 182 Q CA -0.931 54.865 55.803 -0.013 0.000 0.951 182 Q CB 1.377 30.099 28.738 -0.028 0.000 1.213 182 Q HN -0.101 nan 8.270 nan 0.000 0.499 183 R N 1.023 121.495 120.500 -0.046 0.000 2.589 183 R HA 0.221 4.561 4.340 0.000 0.000 0.293 183 R C 0.507 176.751 176.300 -0.094 0.000 0.963 183 R CA -0.529 55.548 56.100 -0.037 0.000 0.905 183 R CB 1.084 31.376 30.300 -0.013 0.000 1.144 183 R HN 0.537 nan 8.270 nan 0.000 0.459 184 L N 2.036 123.205 121.223 -0.091 0.000 2.072 184 L HA 0.143 4.483 4.340 0.000 0.000 0.205 184 L C 0.207 177.022 176.870 -0.092 0.000 1.079 184 L CA 1.937 56.703 54.840 -0.122 0.000 0.752 184 L CB 0.061 42.064 42.059 -0.094 0.000 0.906 184 L HN 0.444 nan 8.230 nan 0.000 0.436 185 L N -1.031 120.157 121.223 -0.058 0.000 2.309 185 L HA 0.358 4.698 4.340 0.000 0.000 0.261 185 L C -0.711 176.141 176.870 -0.031 0.000 1.021 185 L CA -1.371 53.444 54.840 -0.043 0.000 0.823 185 L CB 1.241 43.281 42.059 -0.032 0.000 1.366 185 L HN -0.207 nan 8.230 nan 0.000 0.423 186 D N 2.153 122.538 120.400 -0.025 0.000 2.531 186 D HA 0.350 4.990 4.640 0.000 0.000 0.239 186 D C -0.629 175.668 176.300 -0.006 0.000 1.144 186 D CA 0.657 54.647 54.000 -0.017 0.000 0.869 186 D CB 0.754 41.546 40.800 -0.014 0.000 1.160 186 D HN 0.104 nan 8.370 nan 0.000 0.484 187 L N 3.736 124.962 121.223 0.005 0.000 2.612 187 L HA 0.368 4.708 4.340 0.000 0.000 0.256 187 L C -2.652 174.242 176.870 0.040 0.000 0.949 187 L CA -1.749 53.102 54.840 0.017 0.000 0.867 187 L CB 2.257 44.326 42.059 0.016 0.000 1.417 187 L HN 0.104 nan 8.230 nan 0.000 0.414 188 P HA 0.169 nan 4.420 nan 0.000 0.265 188 P C -1.490 175.868 177.300 0.098 0.000 1.187 188 P CA 0.491 63.620 63.100 0.048 0.000 0.766 188 P CB 0.182 31.892 31.700 0.018 0.000 0.820 189 H N 1.214 120.275 119.070 -0.015 0.000 3.079 189 H HA 0.310 4.866 4.556 0.000 0.000 0.356 189 H C 0.923 176.242 175.328 -0.015 0.000 1.221 189 H CA -0.229 55.809 56.048 -0.017 0.000 1.185 189 H CB 1.567 31.318 29.762 -0.018 0.000 1.882 189 H HN 0.222 nan 8.280 nan 0.000 0.543 190 K N 1.970 122.364 120.400 -0.011 0.000 2.211 190 K HA -0.098 4.222 4.320 0.000 0.000 0.204 190 K C 0.564 177.263 176.600 0.166 0.000 1.047 190 K CA 1.872 58.191 56.287 0.053 0.000 0.935 190 K CB -0.134 32.344 32.500 -0.036 0.000 0.728 190 K HN 0.549 nan 8.250 nan 0.000 0.452 191 D N 0.030 120.669 120.400 0.397 0.000 2.373 191 D HA 0.240 4.880 4.640 0.000 0.000 0.227 191 D C 0.804 177.135 176.300 0.051 0.000 1.091 191 D CA -0.570 53.526 54.000 0.160 0.000 0.840 191 D CB 0.987 41.841 40.800 0.089 0.000 1.060 191 D HN 0.172 nan 8.370 nan 0.000 0.502 192 L N 3.430 124.668 121.223 0.026 0.000 2.362 192 L HA -0.065 4.275 4.340 0.000 0.000 0.219 192 L C 2.335 179.184 176.870 -0.035 0.000 1.134 192 L CA 0.636 55.478 54.840 0.004 0.000 0.807 192 L CB -0.003 42.060 42.059 0.007 0.000 0.927 192 L HN 0.303 nan 8.230 nan 0.000 0.447 193 R N -0.253 120.211 120.500 -0.059 0.000 2.080 193 R HA 0.007 4.347 4.340 0.000 0.000 0.222 193 R C 2.130 178.350 176.300 -0.134 0.000 1.107 193 R CA 0.474 56.528 56.100 -0.075 0.000 0.980 193 R CB -0.172 30.093 30.300 -0.059 0.000 0.879 193 R HN 0.309 nan 8.270 nan 0.000 0.439 194 R N 0.857 121.212 120.500 -0.242 0.000 2.285 194 R HA 0.038 4.378 4.340 0.000 0.000 0.213 194 R C 1.966 178.015 176.300 -0.418 0.000 1.068 194 R CA 0.752 56.602 56.100 -0.418 0.000 1.004 194 R CB -0.143 29.715 30.300 -0.737 0.000 0.873 194 R HN 0.170 nan 8.270 nan 0.000 0.467 195 A N 1.271 123.949 122.820 -0.236 0.000 2.125 195 A HA -0.075 4.245 4.320 0.000 0.000 0.219 195 A C 0.756 178.307 177.584 -0.055 0.000 1.156 195 A CA 0.842 52.842 52.037 -0.062 0.000 0.671 195 A CB -0.016 18.989 19.000 0.008 0.000 0.794 195 A HN 0.029 nan 8.150 nan 0.000 0.459 196 R N -0.508 119.946 120.500 -0.077 0.000 2.500 196 R HA 0.537 4.877 4.340 0.000 0.000 0.277 196 R C 0.157 176.422 176.300 -0.060 0.000 1.026 196 R CA -0.012 56.056 56.100 -0.053 0.000 1.058 196 R CB 0.237 30.511 30.300 -0.044 0.000 1.078 196 R HN 0.193 nan 8.270 nan 0.000 0.509 197 A N 1.611 124.401 122.820 -0.050 0.000 2.563 197 A HA 0.158 4.478 4.320 0.000 0.000 0.256 197 A C 1.271 178.812 177.584 -0.072 0.000 1.056 197 A CA 0.823 52.822 52.037 -0.063 0.000 0.775 197 A CB -0.151 18.821 19.000 -0.047 0.000 0.973 197 A HN 0.850 nan 8.150 nan 0.000 0.516 198 A N 2.953 125.698 122.820 -0.125 0.000 2.016 198 A HA 0.312 4.632 4.320 0.000 0.000 0.217 198 A C 1.992 179.536 177.584 -0.066 0.000 1.162 198 A CA 1.511 53.475 52.037 -0.121 0.000 0.662 198 A CB -0.229 18.627 19.000 -0.241 0.000 0.812 198 A HN 1.698 nan 8.150 nan 0.000 0.450 199 A N -0.297 122.445 122.820 -0.130 0.000 2.307 199 A HA 0.438 4.758 4.320 0.000 0.000 0.218 199 A C 1.237 178.845 177.584 0.040 0.000 1.228 199 A CA 0.643 52.680 52.037 -0.000 0.000 0.857 199 A CB -0.581 18.377 19.000 -0.070 0.000 0.897 199 A HN 0.924 nan 8.150 nan 0.000 0.495 200 I N -4.959 115.618 120.570 0.013 0.000 3.813 200 I HA 0.448 4.618 4.170 0.000 0.000 0.323 200 I C -0.811 175.316 176.117 0.016 0.000 1.536 200 I CA -0.524 60.785 61.300 0.016 0.000 1.083 200 I CB 0.261 38.262 38.000 0.000 0.000 1.265 200 I HN -0.089 nan 8.210 nan 0.000 0.507 201 N N 1.524 120.240 118.700 0.026 0.000 2.329 201 N HA 0.561 5.301 4.740 0.000 0.000 0.282 201 N C -1.215 174.317 175.510 0.037 0.000 1.198 201 N CA -0.445 52.617 53.050 0.021 0.000 0.790 201 N CB 3.189 41.678 38.487 0.005 0.000 1.579 201 N HN 0.074 nan 8.380 nan 0.000 0.475 202 I N 2.006 122.592 120.570 0.027 0.000 2.342 202 I HA 0.369 4.539 4.170 0.000 0.000 0.291 202 I C 0.007 176.132 176.117 0.014 0.000 1.010 202 I CA -0.217 61.100 61.300 0.028 0.000 1.308 202 I CB 0.757 38.771 38.000 0.023 0.000 1.400 202 I HN 0.257 nan 8.210 nan 0.000 0.488 203 I N 8.504 129.082 120.570 0.013 0.000 2.448 203 I HA 0.306 4.476 4.170 0.000 0.000 0.281 203 I C -2.465 173.644 176.117 -0.013 0.000 1.027 203 I CA -2.023 59.272 61.300 -0.008 0.000 1.111 203 I CB 1.701 39.689 38.000 -0.020 0.000 1.236 203 I HN 0.211 nan 8.210 nan 0.000 0.452 204 P HA 0.152 nan 4.420 nan 0.000 0.271 204 P C -0.400 176.881 177.300 -0.033 0.000 1.216 204 P CA 0.105 63.194 63.100 -0.018 0.000 0.776 204 P CB 0.963 32.654 31.700 -0.014 0.000 0.881 205 T N 0.528 115.060 114.554 -0.036 0.000 2.932 205 T HA 0.458 4.808 4.350 0.000 0.000 0.318 205 T C -0.622 174.053 174.700 -0.042 0.000 1.265 205 T CA -0.514 61.558 62.100 -0.046 0.000 1.036 205 T CB 0.598 69.426 68.868 -0.067 0.000 1.209 205 T HN 0.438 nan 8.240 nan 0.000 0.484 206 T N 1.010 115.542 114.554 -0.038 0.000 2.855 206 T HA 0.497 4.847 4.350 0.000 0.000 0.314 206 T C 0.192 174.864 174.700 -0.047 0.000 1.077 206 T CA -0.315 61.762 62.100 -0.038 0.000 1.095 206 T CB 0.957 69.807 68.868 -0.030 0.000 0.987 206 T HN 0.709 nan 8.240 nan 0.000 0.546 207 T N 0.024 114.546 114.554 -0.054 0.000 2.971 207 T HA 0.578 4.928 4.350 0.000 0.000 0.304 207 T C 0.910 175.566 174.700 -0.073 0.000 1.038 207 T CA -0.183 61.881 62.100 -0.061 0.000 1.007 207 T CB 1.075 69.908 68.868 -0.059 0.000 1.055 207 T HN 0.919 nan 8.240 nan 0.000 0.451 208 G N 1.833 110.596 108.800 -0.062 0.000 3.233 208 G HA2 0.406 4.366 3.960 0.000 0.000 0.227 208 G HA3 0.406 4.366 3.960 0.000 0.000 0.227 208 G C 1.347 176.198 174.900 -0.082 0.000 1.175 208 G CA 0.481 45.542 45.100 -0.065 0.000 0.781 208 G HN 0.926 nan 8.290 nan 0.000 0.542 209 A N 0.804 123.565 122.820 -0.099 0.000 1.968 209 A HA 0.372 4.692 4.320 0.000 0.000 0.217 209 A C 2.660 180.146 177.584 -0.163 0.000 1.169 209 A CA 1.824 53.805 52.037 -0.093 0.000 0.638 209 A CB -0.341 18.618 19.000 -0.069 0.000 0.812 209 A HN 0.550 nan 8.150 nan 0.000 0.446 210 A N 0.023 122.634 122.820 -0.347 0.000 1.897 210 A HA -0.072 4.248 4.320 0.000 0.000 0.215 210 A C 2.078 179.463 177.584 -0.332 0.000 1.181 210 A CA 1.567 53.150 52.037 -0.757 0.000 0.620 210 A CB -0.358 17.817 19.000 -1.374 0.000 0.821 210 A HN 0.495 nan 8.150 nan 0.000 0.443 211 K N -0.112 120.173 120.400 -0.192 0.000 2.097 211 K HA -0.053 4.267 4.320 0.000 0.000 0.206 211 K C 2.214 178.814 176.600 0.001 0.000 1.049 211 K CA 1.091 57.346 56.287 -0.052 0.000 0.933 211 K CB -0.291 32.181 32.500 -0.047 0.000 0.717 211 K HN 0.434 nan 8.250 nan 0.000 0.442 212 A N 0.869 123.681 122.820 -0.014 0.000 1.969 212 A HA -0.123 4.197 4.320 0.000 0.000 0.218 212 A C 2.156 179.771 177.584 0.052 0.000 1.169 212 A CA 1.754 53.800 52.037 0.016 0.000 0.635 212 A CB -0.771 18.233 19.000 0.007 0.000 0.810 212 A HN 0.214 nan 8.150 nan 0.000 0.445 213 T N 0.303 114.909 114.554 0.085 0.000 2.788 213 T HA -0.006 4.344 4.350 0.000 0.000 0.268 213 T C 1.963 176.763 174.700 0.167 0.000 1.044 213 T CA 1.357 63.553 62.100 0.161 0.000 1.139 213 T CB -0.306 68.756 68.868 0.323 0.000 0.867 213 T HN 0.563 nan 8.240 nan 0.000 0.454 214 A N 0.210 123.143 122.820 0.188 0.000 2.239 214 A HA 0.233 4.553 4.320 0.000 0.000 0.209 214 A C 1.991 179.622 177.584 0.079 0.000 1.171 214 A CA 0.523 52.649 52.037 0.148 0.000 0.768 214 A CB -0.362 18.741 19.000 0.171 0.000 0.790 214 A HN 0.400 nan 8.150 nan 0.000 0.478 215 L N -0.383 120.878 121.223 0.063 0.000 2.362 215 L HA 0.083 4.423 4.340 0.000 0.000 0.204 215 L C 2.306 179.196 176.870 0.034 0.000 1.060 215 L CA 1.785 56.649 54.840 0.040 0.000 0.827 215 L CB -0.191 41.885 42.059 0.029 0.000 1.027 215 L HN 0.241 nan 8.230 nan 0.000 0.474 216 V N -1.940 117.999 119.914 0.042 0.000 2.759 216 V HA -0.011 4.109 4.120 0.000 0.000 0.256 216 V C 1.009 177.123 176.094 0.033 0.000 1.080 216 V CA 0.956 63.277 62.300 0.036 0.000 1.101 216 V CB -0.872 30.977 31.823 0.044 0.000 0.698 216 V HN 0.210 nan 8.190 nan 0.000 0.477 217 L N 2.016 123.262 121.223 0.038 0.000 2.435 217 L HA 0.411 4.751 4.340 0.000 0.000 0.253 217 L C -1.524 175.361 176.870 0.025 0.000 1.087 217 L CA -1.426 53.429 54.840 0.024 0.000 0.950 217 L CB 1.715 43.785 42.059 0.017 0.000 1.304 217 L HN 0.062 nan 8.230 nan 0.000 0.453 218 P HA -0.145 nan 4.420 nan 0.000 0.222 218 P C 1.448 178.758 177.300 0.017 0.000 1.147 218 P CA 0.937 64.050 63.100 0.021 0.000 0.790 218 P CB 0.246 31.954 31.700 0.014 0.000 0.780 219 S N -0.111 115.594 115.700 0.008 0.000 2.465 219 S HA -0.093 4.377 4.470 0.000 0.000 0.241 219 S C 1.744 176.347 174.600 0.006 0.000 1.000 219 S CA 0.813 59.015 58.200 0.003 0.000 0.964 219 S CB -1.501 61.695 63.200 -0.007 0.000 0.763 219 S HN 0.163 nan 8.310 nan 0.000 0.512 220 L N 0.552 121.784 121.223 0.014 0.000 2.611 220 L HA 0.276 4.616 4.340 0.000 0.000 0.229 220 L C 1.036 177.942 176.870 0.060 0.000 1.137 220 L CA -0.208 54.647 54.840 0.025 0.000 0.901 220 L CB -0.356 41.714 42.059 0.019 0.000 1.098 220 L HN 0.232 nan 8.230 nan 0.000 0.456 221 K N 1.497 121.926 120.400 0.047 0.000 2.504 221 K HA 0.020 4.340 4.320 0.000 0.000 0.278 221 K C 1.218 177.846 176.600 0.048 0.000 1.025 221 K CA 0.997 57.313 56.287 0.048 0.000 1.093 221 K CB 0.149 32.667 32.500 0.031 0.000 0.873 221 K HN 0.282 nan 8.250 nan 0.000 0.483 222 G N 3.996 112.829 108.800 0.055 0.000 2.155 222 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 222 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 222 G C 0.448 175.385 174.900 0.061 0.000 0.983 222 G CA 0.627 45.756 45.100 0.048 0.000 0.676 222 G HN 0.772 nan 8.290 nan 0.000 0.528 223 R N -1.452 119.103 120.500 0.091 0.000 2.565 223 R HA 0.443 4.783 4.340 0.000 0.000 0.347 223 R C -0.572 175.846 176.300 0.196 0.000 1.010 223 R CA -0.209 55.950 56.100 0.097 0.000 1.126 223 R CB 0.856 31.188 30.300 0.052 0.000 1.331 223 R HN 0.275 nan 8.270 nan 0.000 0.552 224 F N 0.713 120.661 119.950 -0.004 0.000 2.630 224 F HA 0.429 4.956 4.527 0.000 0.000 0.325 224 F C -1.504 174.292 175.800 -0.007 0.000 1.184 224 F CA -1.581 56.415 58.000 -0.007 0.000 1.011 224 F CB 1.650 40.646 39.000 -0.006 0.000 1.268 224 F HN -0.177 nan 8.300 nan 0.000 0.480 225 D N 1.912 122.244 120.400 -0.112 0.000 2.664 225 D HA 0.822 5.462 4.640 0.000 0.000 0.292 225 D C -0.540 175.587 176.300 -0.289 0.000 1.214 225 D CA 0.297 54.152 54.000 -0.241 0.000 0.932 225 D CB 2.477 43.225 40.800 -0.086 0.000 1.420 225 D HN 0.892 nan 8.370 nan 0.000 0.471 226 G N -0.629 108.040 108.800 -0.219 0.000 2.435 226 G HA2 0.526 4.486 3.960 0.000 0.000 0.296 226 G HA3 0.526 4.486 3.960 0.000 0.000 0.296 226 G C -1.797 173.041 174.900 -0.105 0.000 1.240 226 G CA -0.330 44.675 45.100 -0.157 0.000 0.872 226 G HN 0.488 nan 8.290 nan 0.000 0.480 227 M N -0.341 119.213 119.600 -0.076 0.000 2.578 227 M HA 0.839 5.319 4.480 0.000 0.000 0.276 227 M C -1.176 175.108 176.300 -0.026 0.000 1.245 227 M CA -0.513 54.759 55.300 -0.046 0.000 0.871 227 M CB 1.989 34.570 32.600 -0.031 0.000 1.722 227 M HN 1.674 nan 8.290 nan 0.000 0.473 228 A N 2.965 125.774 122.820 -0.019 0.000 2.355 228 A HA 0.918 5.238 4.320 0.000 0.000 0.324 228 A C -1.839 175.748 177.584 0.006 0.000 1.117 228 A CA -0.639 51.401 52.037 0.004 0.000 0.785 228 A CB 1.117 20.105 19.000 -0.019 0.000 1.254 228 A HN 0.805 nan 8.150 nan 0.000 0.453 229 L N 2.995 124.237 121.223 0.032 0.000 2.372 229 L HA 0.434 4.774 4.340 0.000 0.000 0.273 229 L C -0.201 176.701 176.870 0.053 0.000 0.989 229 L CA -0.760 54.098 54.840 0.029 0.000 0.841 229 L CB 1.460 43.537 42.059 0.031 0.000 1.225 229 L HN 0.654 nan 8.230 nan 0.000 0.414 230 R N 3.004 123.526 120.500 0.037 0.000 2.340 230 R HA 0.565 4.905 4.340 0.000 0.000 0.300 230 R C -0.309 176.040 176.300 0.082 0.000 1.069 230 R CA -0.344 55.796 56.100 0.067 0.000 0.984 230 R CB 1.713 32.039 30.300 0.042 0.000 1.003 230 R HN 0.476 nan 8.270 nan 0.000 0.459 231 V N -0.054 119.918 119.914 0.097 0.000 3.141 231 V HA 0.553 4.673 4.120 0.000 0.000 0.312 231 V C -2.518 173.650 176.094 0.124 0.000 1.157 231 V CA -2.757 59.596 62.300 0.089 0.000 1.041 231 V CB 2.469 34.322 31.823 0.051 0.000 1.071 231 V HN 0.440 nan 8.190 nan 0.000 0.441 232 P HA 0.232 nan 4.420 nan 0.000 0.232 232 P C -0.256 177.071 177.300 0.045 0.000 1.738 232 P CA 0.435 63.673 63.100 0.232 0.000 0.948 232 P CB -0.753 31.056 31.700 0.182 0.000 1.943 233 T N -3.678 110.733 114.554 -0.239 0.000 2.907 233 T HA 0.667 5.017 4.350 0.000 0.000 0.292 233 T C 0.915 175.122 174.700 -0.823 0.000 1.043 233 T CA -0.774 61.117 62.100 -0.349 0.000 1.003 233 T CB 2.235 70.990 68.868 -0.188 0.000 1.084 233 T HN -0.076 nan 8.240 nan 0.000 0.483 234 A N 0.755 123.244 122.820 -0.551 0.000 2.044 234 A HA 0.531 4.851 4.320 0.000 0.000 0.213 234 A C 1.127 178.531 177.584 -0.299 0.000 1.169 234 A CA 0.636 52.363 52.037 -0.516 0.000 0.724 234 A CB -0.169 18.737 19.000 -0.156 0.000 0.840 234 A HN 0.981 nan 8.150 nan 0.000 0.463 235 T N -2.117 112.294 114.554 -0.240 0.000 2.885 235 T HA 0.539 4.889 4.350 0.000 0.000 0.322 235 T C -0.787 173.823 174.700 -0.150 0.000 1.387 235 T CA 0.618 62.627 62.100 -0.152 0.000 1.041 235 T CB 1.271 70.098 68.868 -0.069 0.000 1.287 235 T HN 1.915 nan 8.240 nan 0.000 0.491 236 G N 1.898 110.604 108.800 -0.156 0.000 3.069 236 G HA2 0.342 4.302 3.960 0.000 0.000 0.686 236 G HA3 0.342 4.302 3.960 0.000 0.000 0.686 236 G C -0.792 173.946 174.900 -0.269 0.000 1.161 236 G CA -0.157 44.850 45.100 -0.155 0.000 0.804 236 G HN 0.983 nan 8.290 nan 0.000 0.608 237 S N 0.176 115.624 115.700 -0.421 0.000 2.638 237 S HA 0.856 5.326 4.470 0.000 0.000 0.274 237 S C -0.645 173.706 174.600 -0.415 0.000 1.157 237 S CA -0.584 57.237 58.200 -0.632 0.000 0.826 237 S CB 2.303 64.668 63.200 -1.391 0.000 1.139 237 S HN 1.421 nan 8.310 nan 0.000 0.474 238 I N 1.037 121.454 120.570 -0.255 0.000 2.607 238 I HA 0.498 4.668 4.170 0.000 0.000 0.290 238 I C -1.203 174.964 176.117 0.083 0.000 1.129 238 I CA -0.116 61.093 61.300 -0.151 0.000 1.042 238 I CB 1.972 39.590 38.000 -0.637 0.000 1.242 238 I HN 0.575 nan 8.210 nan 0.000 0.421 239 S N 4.823 120.632 115.700 0.181 0.000 2.489 239 S HA 0.365 4.835 4.470 0.000 0.000 0.291 239 S C -0.976 173.570 174.600 -0.089 0.000 1.151 239 S CA -0.397 57.863 58.200 0.100 0.000 1.082 239 S CB 1.175 64.440 63.200 0.108 0.000 1.019 239 S HN 0.587 nan 8.310 nan 0.000 0.492 240 D N 2.890 123.172 120.400 -0.197 0.000 2.454 240 D HA 0.366 5.006 4.640 0.000 0.000 0.247 240 D C -0.908 175.188 176.300 -0.339 0.000 1.129 240 D CA -0.370 53.289 54.000 -0.568 0.000 0.877 240 D CB 0.243 40.773 40.800 -0.450 0.000 1.082 240 D HN 0.348 nan 8.370 nan 0.000 0.537 241 I N 2.643 123.026 120.570 -0.312 0.000 2.336 241 I HA 0.269 4.439 4.170 0.000 0.000 0.292 241 I C 0.121 176.159 176.117 -0.132 0.000 0.991 241 I CA -0.418 60.817 61.300 -0.107 0.000 1.227 241 I CB 1.947 39.922 38.000 -0.042 0.000 1.366 241 I HN 0.173 nan 8.210 nan 0.000 0.466 242 T N 5.925 120.446 114.554 -0.056 0.000 2.788 242 T HA 0.661 5.011 4.350 0.000 0.000 0.296 242 T C -0.265 174.421 174.700 -0.023 0.000 1.009 242 T CA -0.537 61.532 62.100 -0.051 0.000 0.949 242 T CB 1.193 70.037 68.868 -0.039 0.000 0.946 242 T HN 0.654 nan 8.240 nan 0.000 0.453 243 A N 3.301 126.092 122.820 -0.049 0.000 2.355 243 A HA 0.794 5.114 4.320 0.000 0.000 0.317 243 A C -0.901 176.654 177.584 -0.048 0.000 1.094 243 A CA -0.756 51.246 52.037 -0.058 0.000 0.764 243 A CB 1.022 19.968 19.000 -0.090 0.000 1.230 243 A HN 0.710 nan 8.150 nan 0.000 0.448 244 L N 3.317 124.519 121.223 -0.036 0.000 2.257 244 L HA 0.563 4.903 4.340 0.000 0.000 0.290 244 L C -0.597 176.256 176.870 -0.028 0.000 1.044 244 L CA 0.063 54.885 54.840 -0.030 0.000 0.810 244 L CB 0.252 42.301 42.059 -0.016 0.000 1.193 244 L HN 0.655 nan 8.230 nan 0.000 0.425 245 L N 4.332 125.536 121.223 -0.031 0.000 2.376 245 L HA 0.476 4.816 4.340 0.000 0.000 0.267 245 L C 1.034 177.906 176.870 0.003 0.000 1.035 245 L CA -0.828 54.008 54.840 -0.008 0.000 0.800 245 L CB 0.703 42.747 42.059 -0.025 0.000 1.290 245 L HN 0.525 nan 8.230 nan 0.000 0.462 246 K N 0.376 120.796 120.400 0.032 0.000 2.444 246 K HA 0.080 4.400 4.320 0.000 0.000 0.193 246 K C -0.059 176.557 176.600 0.027 0.000 1.024 246 K CA 0.201 56.505 56.287 0.028 0.000 1.077 246 K CB 0.199 32.720 32.500 0.034 0.000 0.833 246 K HN 0.491 nan 8.250 nan 0.000 0.517 247 R N -0.427 120.087 120.500 0.023 0.000 2.766 247 R HA 0.288 4.628 4.340 0.000 0.000 0.270 247 R C -1.437 174.844 176.300 -0.031 0.000 1.035 247 R CA -0.950 55.155 56.100 0.008 0.000 0.911 247 R CB 0.833 31.155 30.300 0.036 0.000 1.243 247 R HN -0.161 nan 8.270 nan 0.000 0.460 248 E N 0.944 121.124 120.200 -0.032 0.000 2.384 248 E HA 0.238 4.588 4.350 0.000 0.000 0.266 248 E C 0.016 176.560 176.600 -0.092 0.000 1.012 248 E CA -0.229 56.137 56.400 -0.056 0.000 0.901 248 E CB 1.300 30.980 29.700 -0.034 0.000 0.967 248 E HN 0.420 nan 8.360 nan 0.000 0.435 249 V N -0.419 119.405 119.914 -0.149 0.000 3.158 249 V HA 0.687 4.807 4.120 0.000 0.000 0.311 249 V C -0.112 175.896 176.094 -0.143 0.000 1.181 249 V CA -0.917 61.256 62.300 -0.211 0.000 1.054 249 V CB 1.847 33.375 31.823 -0.490 0.000 1.085 249 V HN 0.766 nan 8.190 nan 0.000 0.446 250 T N -1.697 112.784 114.554 -0.123 0.000 2.950 250 T HA 0.762 5.112 4.350 0.000 0.000 0.288 250 T C 1.140 175.796 174.700 -0.074 0.000 1.035 250 T CA -0.041 62.016 62.100 -0.072 0.000 1.028 250 T CB 1.589 70.439 68.868 -0.030 0.000 1.109 250 T HN 1.642 nan 8.240 nan 0.000 0.514 251 A N 0.790 123.590 122.820 -0.034 0.000 1.908 251 A HA -0.081 4.239 4.320 0.000 0.000 0.218 251 A C 2.084 179.686 177.584 0.030 0.000 1.181 251 A CA 1.869 53.904 52.037 -0.003 0.000 0.627 251 A CB -1.105 17.907 19.000 0.020 0.000 0.818 251 A HN 0.933 nan 8.150 nan 0.000 0.445 252 E N -0.456 119.763 120.200 0.032 0.000 2.110 252 E HA -0.170 4.180 4.350 0.000 0.000 0.193 252 E C 1.977 178.616 176.600 0.066 0.000 0.988 252 E CA 1.344 57.778 56.400 0.057 0.000 0.804 252 E CB -0.166 29.560 29.700 0.044 0.000 0.745 252 E HN 0.821 nan 8.360 nan 0.000 0.458 253 E N 0.199 120.426 120.200 0.046 0.000 2.072 253 E HA -0.146 4.204 4.350 0.000 0.000 0.191 253 E C 1.901 178.610 176.600 0.182 0.000 0.985 253 E CA 0.976 57.432 56.400 0.093 0.000 0.801 253 E CB 0.185 29.920 29.700 0.059 0.000 0.750 253 E HN 0.082 nan 8.360 nan 0.000 0.452 254 V N 1.553 121.512 119.914 0.076 0.000 2.295 254 V HA -0.286 3.834 4.120 0.000 0.000 0.246 254 V C 1.903 178.118 176.094 0.203 0.000 1.049 254 V CA 2.229 64.620 62.300 0.153 0.000 1.024 254 V CB -0.744 31.072 31.823 -0.012 0.000 0.648 254 V HN 0.344 nan 8.190 nan 0.000 0.447 255 N N 0.162 118.964 118.700 0.170 0.000 2.120 255 N HA -0.155 4.585 4.740 0.000 0.000 0.188 255 N C 1.921 177.484 175.510 0.088 0.000 1.024 255 N CA 1.178 54.375 53.050 0.245 0.000 0.852 255 N CB -0.286 38.383 38.487 0.303 0.000 1.003 255 N HN 0.492 nan 8.380 nan 0.000 0.424 256 A N 1.114 123.966 122.820 0.053 0.000 1.933 256 A HA -0.022 4.298 4.320 0.000 0.000 0.218 256 A C 2.301 179.854 177.584 -0.052 0.000 1.175 256 A CA 1.662 53.677 52.037 -0.037 0.000 0.628 256 A CB -0.735 18.274 19.000 0.015 0.000 0.814 256 A HN 0.357 nan 8.150 nan 0.000 0.444 257 A N -0.364 122.483 122.820 0.045 0.000 1.898 257 A HA 0.023 4.343 4.320 0.000 0.000 0.216 257 A C 2.149 179.718 177.584 -0.024 0.000 1.181 257 A CA 1.409 53.448 52.037 0.002 0.000 0.620 257 A CB -0.539 18.473 19.000 0.020 0.000 0.819 257 A HN 0.459 nan 8.150 nan 0.000 0.442 258 L N -0.629 120.608 121.223 0.024 0.000 2.056 258 L HA -0.157 4.183 4.340 0.000 0.000 0.207 258 L C 2.594 179.412 176.870 -0.087 0.000 1.078 258 L CA 1.814 56.678 54.840 0.039 0.000 0.749 258 L CB -0.357 41.809 42.059 0.178 0.000 0.901 258 L HN 0.452 nan 8.230 nan 0.000 0.433 259 K N 0.503 120.669 120.400 -0.390 0.000 2.057 259 K HA -0.186 4.134 4.320 0.000 0.000 0.207 259 K C 2.155 178.588 176.600 -0.279 0.000 1.049 259 K CA 1.329 57.208 56.287 -0.679 0.000 0.931 259 K CB -0.093 31.703 32.500 -1.172 0.000 0.714 259 K HN 0.252 nan 8.250 nan 0.000 0.440 260 A N 1.078 123.783 122.820 -0.191 0.000 1.902 260 A HA -0.115 4.205 4.320 0.000 0.000 0.217 260 A C 2.333 179.875 177.584 -0.069 0.000 1.181 260 A CA 1.921 53.892 52.037 -0.109 0.000 0.623 260 A CB -0.822 18.126 19.000 -0.086 0.000 0.818 260 A HN 0.499 nan 8.150 nan 0.000 0.443 261 A N -0.235 122.551 122.820 -0.057 0.000 1.898 261 A HA 0.198 4.518 4.320 0.000 0.000 0.216 261 A C 2.492 180.076 177.584 -0.001 0.000 1.181 261 A CA 1.972 53.994 52.037 -0.024 0.000 0.620 261 A CB -0.982 18.011 19.000 -0.013 0.000 0.819 261 A HN 1.066 nan 8.150 nan 0.000 0.442 262 A N -0.295 122.524 122.820 -0.002 0.000 1.972 262 A HA -0.152 4.168 4.320 0.000 0.000 0.219 262 A C 1.874 179.474 177.584 0.026 0.000 1.169 262 A CA 1.621 53.676 52.037 0.029 0.000 0.635 262 A CB -0.408 18.622 19.000 0.050 0.000 0.810 262 A HN 0.637 nan 8.150 nan 0.000 0.446 263 E N -1.158 119.039 120.200 -0.006 0.000 2.385 263 E HA 0.126 4.476 4.350 0.000 0.000 0.194 263 E C 1.501 178.104 176.600 0.006 0.000 1.013 263 E CA 0.318 56.718 56.400 0.001 0.000 0.866 263 E CB 0.157 29.843 29.700 -0.024 0.000 0.832 263 E HN 0.593 nan 8.360 nan 0.000 0.500 264 G N 1.167 109.968 108.800 0.002 0.000 2.667 264 G HA2 0.033 3.993 3.960 0.000 0.000 0.209 264 G HA3 0.033 3.993 3.960 0.000 0.000 0.209 264 G C -1.505 173.403 174.900 0.013 0.000 1.963 264 G CA -0.258 44.844 45.100 0.003 0.000 0.728 264 G HN -0.045 nan 8.290 nan 0.000 0.807 265 P HA 0.040 nan 4.420 nan 0.000 0.218 265 P C 1.200 178.519 177.300 0.031 0.000 1.149 265 P CA 0.951 64.061 63.100 0.018 0.000 0.817 265 P CB 0.130 31.836 31.700 0.009 0.000 0.785 266 L N -1.119 120.124 121.223 0.033 0.000 2.791 266 L HA 0.238 4.578 4.340 0.000 0.000 0.239 266 L C 1.101 178.012 176.870 0.068 0.000 1.203 266 L CA -0.510 54.358 54.840 0.048 0.000 1.002 266 L CB -0.338 41.751 42.059 0.050 0.000 1.295 266 L HN -0.093 nan 8.230 nan 0.000 0.504 267 K N 1.026 121.463 120.400 0.061 0.000 2.484 267 K HA 0.157 4.477 4.320 0.000 0.000 0.280 267 K C 1.261 177.916 176.600 0.092 0.000 1.013 267 K CA 1.130 57.471 56.287 0.089 0.000 1.029 267 K CB 0.402 32.940 32.500 0.062 0.000 0.902 267 K HN 0.273 nan 8.250 nan 0.000 0.481 268 G N 3.552 112.454 108.800 0.169 0.000 2.225 268 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 268 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 268 G C 0.543 175.466 174.900 0.039 0.000 0.988 268 G CA 0.264 45.383 45.100 0.031 0.000 0.625 268 G HN 0.538 nan 8.290 nan 0.000 0.527 269 I N -0.813 119.860 120.570 0.171 0.000 3.345 269 I HA 0.419 4.589 4.170 0.000 0.000 0.258 269 I C 0.946 177.212 176.117 0.249 0.000 1.134 269 I CA 0.279 61.666 61.300 0.146 0.000 1.457 269 I CB -0.659 37.375 38.000 0.057 0.000 1.425 269 I HN 0.214 nan 8.210 nan 0.000 0.461 270 L N 1.637 122.977 121.223 0.196 0.000 2.295 270 L HA 0.714 5.054 4.340 0.000 0.000 0.285 270 L C -0.109 176.783 176.870 0.038 0.000 1.035 270 L CA -0.163 54.754 54.840 0.128 0.000 0.806 270 L CB 1.076 43.190 42.059 0.092 0.000 1.214 270 L HN 0.182 nan 8.230 nan 0.000 0.426 271 A N 4.415 127.157 122.820 -0.129 0.000 2.350 271 A HA 0.720 5.040 4.320 0.000 0.000 0.318 271 A C -1.873 175.727 177.584 0.026 0.000 1.132 271 A CA -0.462 51.408 52.037 -0.279 0.000 0.811 271 A CB 1.065 19.584 19.000 -0.803 0.000 1.313 271 A HN 0.744 nan 8.150 nan 0.000 0.454 272 Y N -0.252 119.996 120.300 -0.086 0.000 2.433 272 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 272 Y C -0.368 175.531 175.900 -0.000 0.000 1.026 272 Y CA -0.075 58.021 58.100 -0.007 0.000 1.037 272 Y CB 2.130 40.594 38.460 0.006 0.000 1.245 272 Y HN 0.843 nan 8.280 nan 0.000 0.443 273 T N 4.084 118.387 114.554 -0.418 0.000 2.903 273 T HA 0.356 4.706 4.350 0.000 0.000 0.299 273 T C -0.357 174.067 174.700 -0.459 0.000 1.093 273 T CA -0.474 61.443 62.100 -0.305 0.000 1.002 273 T CB 1.593 70.385 68.868 -0.128 0.000 1.127 273 T HN 0.860 nan 8.240 nan 0.000 0.488 274 E N 1.391 121.448 120.200 -0.238 0.000 2.538 274 E HA 0.159 4.509 4.350 0.000 0.000 0.207 274 E C -0.612 175.945 176.600 -0.072 0.000 1.002 274 E CA -0.347 55.965 56.400 -0.148 0.000 0.952 274 E CB 0.518 30.190 29.700 -0.046 0.000 1.031 274 E HN 0.529 nan 8.360 nan 0.000 0.476 275 D N 1.779 122.138 120.400 -0.069 0.000 2.344 275 D HA 0.057 4.697 4.640 0.000 0.000 0.244 275 D C -0.074 176.200 176.300 -0.042 0.000 1.134 275 D CA 0.160 54.131 54.000 -0.049 0.000 0.930 275 D CB 0.747 41.516 40.800 -0.053 0.000 1.175 275 D HN -0.045 nan 8.370 nan 0.000 0.437 276 E N 1.059 121.238 120.200 -0.036 0.000 1.932 276 E HA 0.230 4.580 4.350 0.000 0.000 0.259 276 E C -0.099 176.478 176.600 -0.038 0.000 1.099 276 E CA -0.222 56.164 56.400 -0.024 0.000 0.970 276 E CB -0.020 29.667 29.700 -0.022 0.000 1.143 276 E HN 0.365 nan 8.360 nan 0.000 0.441 277 I N -0.958 119.584 120.570 -0.046 0.000 2.924 277 I HA 0.620 4.790 4.170 0.000 0.000 0.316 277 I C 0.215 176.244 176.117 -0.147 0.000 1.014 277 I CA -1.121 60.094 61.300 -0.142 0.000 1.106 277 I CB 1.155 39.002 38.000 -0.255 0.000 1.311 277 I HN 0.017 nan 8.210 nan 0.000 0.502 278 V N 1.492 121.231 119.914 -0.292 0.000 3.156 278 V HA 0.409 4.529 4.120 0.000 0.000 0.311 278 V C 0.897 176.595 176.094 -0.659 0.000 1.208 278 V CA -0.733 61.392 62.300 -0.292 0.000 1.063 278 V CB 1.484 33.248 31.823 -0.099 0.000 1.098 278 V HN 1.055 nan 8.190 nan 0.000 0.452 279 L N -0.023 120.913 121.223 -0.478 0.000 2.013 279 L HA -0.167 4.173 4.340 0.000 0.000 0.212 279 L C 2.623 179.278 176.870 -0.358 0.000 1.073 279 L CA 2.149 56.721 54.840 -0.447 0.000 0.753 279 L CB -0.304 41.727 42.059 -0.046 0.000 0.890 279 L HN 0.874 nan 8.230 nan 0.000 0.432 280 Q N -0.136 119.515 119.800 -0.248 0.000 2.291 280 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 280 Q C 1.688 177.560 176.000 -0.214 0.000 0.976 280 Q CA 1.509 57.195 55.803 -0.194 0.000 0.875 280 Q CB -0.376 28.277 28.738 -0.141 0.000 0.927 280 Q HN 0.684 nan 8.270 nan 0.000 0.450 281 D N 0.253 120.484 120.400 -0.282 0.000 2.312 281 D HA -0.081 4.559 4.640 0.000 0.000 0.211 281 D C 1.612 177.757 176.300 -0.257 0.000 0.964 281 D CA 0.520 54.365 54.000 -0.259 0.000 0.877 281 D CB 0.108 40.736 40.800 -0.286 0.000 0.924 281 D HN 0.413 nan 8.370 nan 0.000 0.515 282 I N -2.443 117.938 120.570 -0.315 0.000 4.018 282 I HA 0.108 4.278 4.170 0.000 0.000 0.337 282 I C 0.306 176.379 176.117 -0.073 0.000 1.327 282 I CA -0.461 60.720 61.300 -0.198 0.000 1.100 282 I CB -0.237 37.609 38.000 -0.256 0.000 1.025 282 I HN -0.382 nan 8.210 nan 0.000 0.396 283 V N 3.386 123.239 119.914 -0.102 0.000 2.599 283 V HA 0.010 4.130 4.120 0.000 0.000 0.300 283 V C 1.228 177.312 176.094 -0.017 0.000 1.034 283 V CA 0.511 62.786 62.300 -0.042 0.000 1.115 283 V CB 0.407 32.154 31.823 -0.127 0.000 0.934 283 V HN 0.725 nan 8.190 nan 0.000 0.485 284 M N 1.483 121.130 119.600 0.078 0.000 2.939 284 M HA -0.177 4.303 4.480 0.000 0.000 0.202 284 M C 0.197 176.449 176.300 -0.080 0.000 0.592 284 M CA 0.770 55.910 55.300 -0.267 0.000 0.749 284 M CB -0.666 31.633 32.600 -0.500 0.000 2.692 284 M HN 0.872 nan 8.290 nan 0.000 0.382 285 D N 1.402 121.881 120.400 0.131 0.000 2.351 285 D HA 0.181 4.821 4.640 0.000 0.000 0.251 285 D C -1.667 174.846 176.300 0.355 0.000 1.137 285 D CA -1.078 53.051 54.000 0.215 0.000 0.879 285 D CB 1.150 42.067 40.800 0.195 0.000 1.181 285 D HN 0.199 nan 8.370 nan 0.000 0.448 286 P HA 0.005 nan 4.420 nan 0.000 0.249 286 P C -0.192 177.103 177.300 -0.008 0.000 1.229 286 P CA 0.197 63.380 63.100 0.137 0.000 0.788 286 P CB 0.279 31.987 31.700 0.014 0.000 1.072 287 H N -0.592 118.556 119.070 0.131 0.000 2.690 287 H HA 0.197 4.753 4.556 0.000 0.000 0.365 287 H C 1.685 177.090 175.328 0.129 0.000 1.142 287 H CA 0.426 56.538 56.048 0.107 0.000 1.417 287 H CB 0.675 30.507 29.762 0.117 0.000 1.446 287 H HN -0.150 nan 8.280 nan 0.000 0.599 288 S N 0.114 115.948 115.700 0.223 0.000 2.428 288 S HA -0.017 4.453 4.470 0.000 0.000 0.230 288 S C 0.438 175.142 174.600 0.173 0.000 1.014 288 S CA 0.834 59.132 58.200 0.163 0.000 0.957 288 S CB 0.252 63.504 63.200 0.088 0.000 0.784 288 S HN 0.541 nan 8.310 nan 0.000 0.499 289 S N -0.011 115.814 115.700 0.210 0.000 2.626 289 S HA 0.552 5.022 4.470 0.000 0.000 0.275 289 S C -1.635 173.077 174.600 0.187 0.000 1.175 289 S CA -0.687 57.621 58.200 0.180 0.000 0.982 289 S CB 0.496 63.756 63.200 0.100 0.000 1.093 289 S HN 0.200 nan 8.310 nan 0.000 0.472 290 I N 4.585 125.296 120.570 0.236 0.000 2.466 290 I HA 0.358 4.528 4.170 0.000 0.000 0.279 290 I C -0.294 175.961 176.117 0.231 0.000 1.033 290 I CA -0.831 60.584 61.300 0.193 0.000 1.123 290 I CB 1.846 39.979 38.000 0.221 0.000 1.237 290 I HN 0.318 nan 8.210 nan 0.000 0.460 291 V N 4.893 124.901 119.914 0.158 0.000 2.521 291 V HA 0.015 4.135 4.120 0.000 0.000 0.286 291 V C 0.342 176.471 176.094 0.057 0.000 1.034 291 V CA 0.174 62.557 62.300 0.140 0.000 1.045 291 V CB 1.054 32.993 31.823 0.193 0.000 0.974 291 V HN 0.635 nan 8.190 nan 0.000 0.480 292 D N 4.334 124.800 120.400 0.110 0.000 2.485 292 D HA 0.396 5.036 4.640 0.000 0.000 0.221 292 D C 0.842 177.135 176.300 -0.011 0.000 1.112 292 D CA 0.039 54.089 54.000 0.083 0.000 0.911 292 D CB 1.638 42.563 40.800 0.209 0.000 1.019 292 D HN 0.580 nan 8.370 nan 0.000 0.516 293 A N 4.405 127.122 122.820 -0.171 0.000 1.933 293 A HA -0.165 4.155 4.320 0.000 0.000 0.218 293 A C 1.937 179.512 177.584 -0.014 0.000 1.175 293 A CA 1.114 53.080 52.037 -0.117 0.000 0.628 293 A CB -0.126 18.693 19.000 -0.302 0.000 0.814 293 A HN 0.517 nan 8.150 nan 0.000 0.444 294 K N -0.380 120.000 120.400 -0.033 0.000 2.442 294 K HA 0.064 4.384 4.320 0.000 0.000 0.198 294 K C 1.222 177.815 176.600 -0.012 0.000 1.042 294 K CA 0.694 56.974 56.287 -0.013 0.000 0.958 294 K CB -0.221 32.265 32.500 -0.023 0.000 0.766 294 K HN 0.508 nan 8.250 nan 0.000 0.474 295 L N 0.495 121.710 121.223 -0.013 0.000 2.509 295 L HA 0.024 4.364 4.340 0.000 0.000 0.222 295 L C 0.529 177.482 176.870 0.138 0.000 1.123 295 L CA 0.118 54.941 54.840 -0.028 0.000 0.856 295 L CB -0.264 41.647 42.059 -0.248 0.000 0.985 295 L HN -0.029 nan 8.230 nan 0.000 0.456 296 T N 2.259 116.892 114.554 0.131 0.000 2.902 296 T HA 0.139 4.489 4.350 0.000 0.000 0.301 296 T C 0.238 174.991 174.700 0.089 0.000 1.012 296 T CA 0.309 62.489 62.100 0.132 0.000 1.151 296 T CB 0.651 69.582 68.868 0.105 0.000 0.946 296 T HN 0.106 nan 8.240 nan 0.000 0.542 297 K N 1.248 121.695 120.400 0.079 0.000 2.375 297 K HA 0.756 5.076 4.320 0.000 0.000 0.249 297 K C -0.999 175.604 176.600 0.006 0.000 0.942 297 K CA -0.966 55.347 56.287 0.043 0.000 0.806 297 K CB 2.651 35.186 32.500 0.058 0.000 1.227 297 K HN 0.615 nan 8.250 nan 0.000 0.430 298 A N 2.665 125.479 122.820 -0.011 0.000 2.427 298 A HA 0.599 4.919 4.320 0.000 0.000 0.298 298 A C -1.195 176.372 177.584 -0.029 0.000 1.036 298 A CA -0.721 51.294 52.037 -0.038 0.000 0.701 298 A CB 0.820 19.780 19.000 -0.066 0.000 1.250 298 A HN 0.620 nan 8.150 nan 0.000 0.412 299 L N 3.698 124.902 121.223 -0.032 0.000 2.384 299 L HA 0.536 4.876 4.340 0.000 0.000 0.261 299 L C 1.181 178.031 176.870 -0.034 0.000 1.024 299 L CA 0.321 55.145 54.840 -0.025 0.000 0.899 299 L CB 0.699 42.749 42.059 -0.016 0.000 1.243 299 L HN 1.349 nan 8.230 nan 0.000 0.449 300 G N 3.245 112.022 108.800 -0.038 0.000 2.602 300 G HA2 -0.437 3.523 3.960 0.000 0.000 0.310 300 G HA3 -0.437 3.523 3.960 0.000 0.000 0.310 300 G C 0.753 175.616 174.900 -0.062 0.000 1.183 300 G CA 0.688 45.763 45.100 -0.042 0.000 0.979 300 G HN 0.830 nan 8.290 nan 0.000 0.545 301 N N 1.025 119.694 118.700 -0.052 0.000 2.383 301 N HA 0.164 4.904 4.740 0.000 0.000 0.192 301 N C 0.913 176.384 175.510 -0.065 0.000 1.141 301 N CA 1.035 54.047 53.050 -0.063 0.000 0.851 301 N CB 0.115 38.579 38.487 -0.039 0.000 0.976 301 N HN 0.719 nan 8.380 nan 0.000 0.465 302 M N 1.563 121.129 119.600 -0.057 0.000 2.167 302 M HA 0.348 4.828 4.480 0.000 0.000 0.333 302 M C -1.024 175.240 176.300 -0.059 0.000 1.030 302 M CA -0.866 54.404 55.300 -0.050 0.000 0.963 302 M CB 1.595 34.176 32.600 -0.032 0.000 1.589 302 M HN -0.024 nan 8.290 nan 0.000 0.431 303 V N 2.046 121.920 119.914 -0.067 0.000 2.960 303 V HA 0.744 4.864 4.120 0.000 0.000 0.315 303 V C -1.372 174.688 176.094 -0.057 0.000 1.087 303 V CA -0.883 61.377 62.300 -0.067 0.000 0.982 303 V CB 2.093 33.856 31.823 -0.099 0.000 1.039 303 V HN 0.945 nan 8.190 nan 0.000 0.437 304 K N 1.838 122.212 120.400 -0.044 0.000 2.507 304 K HA 0.790 5.110 4.320 0.000 0.000 0.252 304 K C -2.014 174.552 176.600 -0.057 0.000 0.943 304 K CA -0.543 55.697 56.287 -0.078 0.000 0.808 304 K CB 2.214 34.695 32.500 -0.032 0.000 1.142 304 K HN 0.761 nan 8.250 nan 0.000 0.426 305 V N 4.953 124.779 119.914 -0.147 0.000 2.656 305 V HA 0.527 4.647 4.120 0.000 0.000 0.307 305 V C -1.112 174.857 176.094 -0.208 0.000 1.051 305 V CA -0.789 61.479 62.300 -0.054 0.000 0.893 305 V CB 1.477 33.298 31.823 -0.003 0.000 0.999 305 V HN 0.614 nan 8.190 nan 0.000 0.426 306 F N 2.584 122.510 119.950 -0.039 0.000 2.458 306 F HA 0.812 5.339 4.527 0.000 0.000 0.336 306 F C 0.405 176.152 175.800 -0.088 0.000 1.114 306 F CA -0.497 57.439 58.000 -0.106 0.000 0.987 306 F CB 2.060 40.944 39.000 -0.193 0.000 1.130 306 F HN 0.557 nan 8.300 nan 0.000 0.458 307 A N 3.700 126.565 122.820 0.074 0.000 2.357 307 A HA 0.599 4.920 4.320 0.000 0.000 0.295 307 A C -1.546 176.151 177.584 0.188 0.000 1.121 307 A CA -0.686 51.428 52.037 0.129 0.000 0.742 307 A CB 0.356 19.435 19.000 0.131 0.000 1.181 307 A HN 0.807 nan 8.150 nan 0.000 0.454 308 W N 1.147 122.575 121.300 0.214 0.000 2.161 308 W HA 0.546 5.206 4.660 0.000 0.000 0.344 308 W C 0.091 176.817 176.519 0.346 0.000 1.262 308 W CA 0.738 58.205 57.345 0.203 0.000 1.270 308 W CB 0.547 30.059 29.460 0.087 0.000 1.126 308 W HN 0.679 nan 8.180 nan 0.000 0.598 309 Y N -0.912 119.587 120.300 0.331 0.000 2.474 309 Y HA 0.224 4.774 4.550 0.000 0.000 0.326 309 Y C -1.052 174.955 175.900 0.178 0.000 1.160 309 Y CA -1.668 56.565 58.100 0.222 0.000 1.056 309 Y CB 0.747 39.304 38.460 0.163 0.000 1.330 309 Y HN 0.255 nan 8.280 nan 0.000 0.447 310 D N 3.821 124.364 120.400 0.239 0.000 2.374 310 D HA 0.016 4.656 4.640 0.000 0.000 0.240 310 D C 0.791 177.234 176.300 0.238 0.000 1.229 310 D CA 0.079 54.184 54.000 0.175 0.000 0.895 310 D CB 0.570 41.530 40.800 0.266 0.000 1.046 310 D HN 0.825 nan 8.370 nan 0.000 0.498 311 N N 3.280 122.034 118.700 0.090 0.000 2.364 311 N HA -0.183 4.557 4.740 0.000 0.000 0.183 311 N C 0.774 176.429 175.510 0.242 0.000 1.022 311 N CA 0.904 54.067 53.050 0.188 0.000 0.883 311 N CB 0.207 38.683 38.487 -0.018 0.000 0.965 311 N HN 0.551 nan 8.380 nan 0.000 0.438 312 E N 0.074 120.434 120.200 0.265 0.000 2.035 312 E HA -0.021 4.329 4.350 0.000 0.000 0.191 312 E C 1.676 178.466 176.600 0.317 0.000 0.966 312 E CA 0.066 56.657 56.400 0.317 0.000 0.823 312 E CB -0.290 29.654 29.700 0.407 0.000 0.791 312 E HN 0.316 nan 8.360 nan 0.000 0.459 313 W N 1.655 123.034 121.300 0.132 0.000 2.355 313 W HA -0.112 4.549 4.660 0.000 0.000 0.309 313 W C 2.060 178.594 176.519 0.025 0.000 1.206 313 W CA 1.804 59.126 57.345 -0.038 0.000 1.284 313 W CB -0.232 29.148 29.460 -0.133 0.000 1.145 313 W HN 0.158 nan 8.180 nan 0.000 0.502 314 G N -0.651 108.299 108.800 0.251 0.000 2.421 314 G HA2 -0.390 3.570 3.960 0.000 0.000 0.216 314 G HA3 -0.390 3.570 3.960 0.000 0.000 0.216 314 G C 1.261 176.209 174.900 0.079 0.000 1.171 314 G CA 1.181 46.378 45.100 0.162 0.000 0.775 314 G HN 0.384 nan 8.290 nan 0.000 0.543 315 Y N 2.012 122.344 120.300 0.052 0.000 2.181 315 Y HA 0.031 4.581 4.550 -0.000 0.000 0.288 315 Y C 2.912 178.769 175.900 -0.072 0.000 1.146 315 Y CA 1.304 59.414 58.100 0.017 0.000 1.164 315 Y CB -0.302 38.205 38.460 0.079 0.000 0.982 315 Y HN 0.249 nan 8.280 nan 0.000 0.515 316 A N 0.369 123.137 122.820 -0.088 0.000 1.933 316 A HA -0.217 4.103 4.320 0.000 0.000 0.218 316 A C 2.140 179.482 177.584 -0.404 0.000 1.175 316 A CA 1.795 53.676 52.037 -0.260 0.000 0.628 316 A CB -0.778 18.040 19.000 -0.304 0.000 0.814 316 A HN 0.620 nan 8.150 nan 0.000 0.444 317 N N -0.572 117.861 118.700 -0.446 0.000 2.166 317 N HA -0.125 4.615 4.740 0.000 0.000 0.186 317 N C 1.797 177.121 175.510 -0.309 0.000 1.019 317 N CA 0.928 53.740 53.050 -0.396 0.000 0.856 317 N CB -0.217 38.057 38.487 -0.355 0.000 0.993 317 N HN 0.302 nan 8.380 nan 0.000 0.426 318 R N 0.870 121.181 120.500 -0.315 0.000 2.092 318 R HA 0.009 4.349 4.340 0.000 0.000 0.231 318 R C 2.284 178.369 176.300 -0.358 0.000 1.119 318 R CA 0.435 56.346 56.100 -0.315 0.000 0.970 318 R CB -1.078 29.031 30.300 -0.319 0.000 0.864 318 R HN 0.106 nan 8.270 nan 0.000 0.440 319 V N 1.421 121.062 119.914 -0.455 0.000 2.295 319 V HA -0.239 3.881 4.120 0.000 0.000 0.246 319 V C 2.557 178.503 176.094 -0.245 0.000 1.049 319 V CA 1.943 64.033 62.300 -0.350 0.000 1.024 319 V CB -0.937 30.698 31.823 -0.313 0.000 0.648 319 V HN 0.309 nan 8.190 nan 0.000 0.447 320 A N -0.077 122.595 122.820 -0.246 0.000 1.902 320 A HA -0.265 4.055 4.320 0.000 0.000 0.217 320 A C 1.988 179.461 177.584 -0.186 0.000 1.181 320 A CA 2.086 54.002 52.037 -0.202 0.000 0.623 320 A CB -0.669 18.197 19.000 -0.223 0.000 0.818 320 A HN 0.544 nan 8.150 nan 0.000 0.443 321 D N -0.492 119.786 120.400 -0.204 0.000 2.123 321 D HA -0.137 4.503 4.640 0.000 0.000 0.196 321 D C 1.807 178.000 176.300 -0.178 0.000 0.992 321 D CA 1.297 55.186 54.000 -0.185 0.000 0.833 321 D CB -0.409 40.271 40.800 -0.200 0.000 0.954 321 D HN 0.350 nan 8.370 nan 0.000 0.455 322 L N 0.496 121.602 121.223 -0.195 0.000 2.093 322 L HA -0.095 4.245 4.340 0.000 0.000 0.208 322 L C 2.193 178.944 176.870 -0.199 0.000 1.085 322 L CA 1.142 55.862 54.840 -0.199 0.000 0.755 322 L CB -0.431 41.507 42.059 -0.201 0.000 0.904 322 L HN -0.133 nan 8.230 nan 0.000 0.435 323 V N -0.057 119.754 119.914 -0.172 0.000 2.287 323 V HA -0.311 3.809 4.120 0.000 0.000 0.248 323 V C 2.513 178.533 176.094 -0.124 0.000 1.053 323 V CA 2.172 64.385 62.300 -0.144 0.000 1.027 323 V CB -0.630 31.120 31.823 -0.121 0.000 0.646 323 V HN 0.514 nan 8.190 nan 0.000 0.447 324 E N -0.396 119.733 120.200 -0.117 0.000 2.150 324 E HA -0.216 4.134 4.350 0.000 0.000 0.193 324 E C 2.112 178.666 176.600 -0.078 0.000 0.985 324 E CA 1.161 57.508 56.400 -0.090 0.000 0.814 324 E CB -0.189 29.458 29.700 -0.089 0.000 0.752 324 E HN 0.449 nan 8.360 nan 0.000 0.466 325 L N 0.755 121.918 121.223 -0.101 0.000 2.017 325 L HA -0.146 4.194 4.340 0.000 0.000 0.208 325 L C 2.210 179.031 176.870 -0.082 0.000 1.073 325 L CA 1.402 56.197 54.840 -0.075 0.000 0.745 325 L CB -0.365 41.639 42.059 -0.092 0.000 0.894 325 L HN -0.091 nan 8.230 nan 0.000 0.432 326 V N -0.311 119.495 119.914 -0.180 0.000 2.407 326 V HA -0.286 3.834 4.120 0.000 0.000 0.248 326 V C 2.573 178.658 176.094 -0.016 0.000 1.055 326 V CA 1.941 64.143 62.300 -0.164 0.000 1.049 326 V CB -0.515 31.162 31.823 -0.242 0.000 0.662 326 V HN 0.444 nan 8.190 nan 0.000 0.455 327 L N -0.644 120.558 121.223 -0.036 0.000 2.056 327 L HA -0.171 4.169 4.340 0.000 0.000 0.207 327 L C 2.703 179.580 176.870 0.012 0.000 1.078 327 L CA 1.652 56.486 54.840 -0.010 0.000 0.749 327 L CB -0.532 41.511 42.059 -0.027 0.000 0.901 327 L HN 0.206 nan 8.230 nan 0.000 0.433 328 R N 0.053 120.559 120.500 0.011 0.000 2.096 328 R HA -0.126 4.214 4.340 0.000 0.000 0.235 328 R C 2.128 178.459 176.300 0.051 0.000 1.127 328 R CA 1.084 57.198 56.100 0.024 0.000 0.968 328 R CB 0.132 30.443 30.300 0.019 0.000 0.861 328 R HN 0.130 nan 8.270 nan 0.000 0.440 329 K N -0.431 120.023 120.400 0.089 0.000 2.365 329 K HA 0.123 4.443 4.320 0.000 0.000 0.197 329 K C 0.726 177.388 176.600 0.103 0.000 1.042 329 K CA 0.884 57.248 56.287 0.128 0.000 0.987 329 K CB 0.525 33.186 32.500 0.269 0.000 0.779 329 K HN 0.406 nan 8.250 nan 0.000 0.484 330 G N 0.000 108.853 108.800 0.088 0.000 5.446 330 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 330 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 330 G CA 0.000 45.138 45.100 0.063 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925