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 3bts_1_A DATA FIRST_RESID 14 DATA SEQUENCE NAAPIRVGFV GLNAAKGWAI KTHYPAILQL SSQFQITALY SPKIETSIAT DATA SEQUENCE IQRLKLSNAT AFPTLESFAS SSTIDMIVIA IQVASHYEVV MPLLEFSKNN DATA SEQUENCE PNLKYLFVEW ALACSLDQAE SIYKAAAERG VQTIISLQGR KSPYILRAKE DATA SEQUENCE LISQGYIGDI NSIEIAGNGG WYGYERPVKS PKYIYEIGNG VDLVTTTFGH DATA SEQUENCE TIDILQYMTS SYFSRINAMV FNNIPEQELI DERGNRLGQR VPKTVPDHLL DATA SEQUENCE FQGTLLNGNV PVSCSFKGGK XXXXXXKNLV IDIHGTKRDL KLEGDXXXAE DATA SEQUENCE ISNLVLYYSX XXXXXXXXXX XXXXXXXXXX XXGKEIMEVY HLRNYNAIVG DATA SEQUENCE NIHRLYQSIS DFHFNTXXXX XXPSQFVMQG FDFEGFPTLM DALILHRLIE DATA SEQUENCE SVYKSNMMGS TLNVSNISHY SL 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 14 N HA 0.000 nan 4.740 nan 0.000 0.220 14 N C 0.000 175.649 175.510 0.232 0.000 1.280 14 N CA 0.000 53.123 53.050 0.122 0.000 0.885 14 N CB 0.000 38.520 38.487 0.054 0.000 1.341 15 A N 0.398 123.311 122.820 0.155 0.000 2.258 15 A HA 0.651 4.972 4.320 0.001 0.000 0.206 15 A C 0.821 178.497 177.584 0.154 0.000 1.222 15 A CA 0.703 52.816 52.037 0.126 0.000 0.822 15 A CB -0.778 18.251 19.000 0.048 0.000 0.804 15 A HN 0.451 nan 8.150 nan 0.000 0.483 16 A N 0.758 123.718 122.820 0.235 0.000 2.309 16 A HA 0.627 4.948 4.320 0.001 0.000 0.298 16 A C -2.574 175.194 177.584 0.306 0.000 1.165 16 A CA -1.694 50.465 52.037 0.204 0.000 0.821 16 A CB 0.081 19.171 19.000 0.151 0.000 1.102 16 A HN 0.194 nan 8.150 nan 0.000 0.500 17 P HA 0.102 nan 4.420 nan 0.000 0.266 17 P C -0.442 176.937 177.300 0.131 0.000 1.195 17 P CA 0.215 63.428 63.100 0.190 0.000 0.768 17 P CB 0.220 31.990 31.700 0.117 0.000 0.838 18 I N 3.541 124.125 120.570 0.024 0.000 2.662 18 I HA -0.053 4.118 4.170 0.001 0.000 0.285 18 I C 1.206 177.381 176.117 0.098 0.000 1.161 18 I CA 0.535 61.792 61.300 -0.072 0.000 1.415 18 I CB -0.014 37.863 38.000 -0.205 0.000 1.385 18 I HN 0.136 nan 8.210 nan 0.000 0.552 19 R N 5.500 126.048 120.500 0.081 0.000 2.216 19 R HA 0.410 4.751 4.340 0.001 0.000 0.332 19 R C -0.928 175.452 176.300 0.132 0.000 1.056 19 R CA -0.475 55.694 56.100 0.115 0.000 0.901 19 R CB 0.955 31.300 30.300 0.075 0.000 1.039 19 R HN 0.364 nan 8.270 nan 0.000 0.456 20 V N 2.764 122.794 119.914 0.193 0.000 2.370 20 V HA 0.408 4.529 4.120 0.001 0.000 0.283 20 V C 0.588 176.791 176.094 0.181 0.000 1.023 20 V CA -0.675 61.740 62.300 0.192 0.000 0.857 20 V CB 1.769 33.762 31.823 0.283 0.000 0.985 20 V HN 0.922 nan 8.190 nan 0.000 0.443 21 G N 3.762 112.625 108.800 0.105 0.000 2.335 21 G HA2 0.597 4.558 3.960 0.001 0.000 0.316 21 G HA3 0.597 4.558 3.960 0.001 0.000 0.316 21 G C -1.220 173.881 174.900 0.336 0.000 1.129 21 G CA -0.229 45.017 45.100 0.243 0.000 0.899 21 G HN 0.414 nan 8.290 nan 0.000 0.448 22 F N 2.180 122.360 119.950 0.383 0.000 2.427 22 F HA 0.447 4.974 4.527 0.001 0.000 0.346 22 F C 0.083 175.869 175.800 -0.023 0.000 1.120 22 F CA -0.569 57.527 58.000 0.160 0.000 1.033 22 F CB 2.492 41.539 39.000 0.077 0.000 1.126 22 F HN 0.211 nan 8.300 nan 0.000 0.462 23 V N 3.814 123.805 119.914 0.130 0.000 2.334 23 V HA 0.595 4.716 4.120 0.001 0.000 0.281 23 V C 0.436 176.587 176.094 0.095 0.000 1.016 23 V CA 0.058 62.357 62.300 -0.002 0.000 0.832 23 V CB 0.731 32.519 31.823 -0.057 0.000 0.999 23 V HN 1.003 nan 8.190 nan 0.000 0.439 24 G N 4.406 113.236 108.800 0.049 0.000 2.192 24 G HA2 -0.163 3.798 3.960 0.001 0.000 0.193 24 G HA3 -0.163 3.798 3.960 0.001 0.000 0.193 24 G C -0.331 174.551 174.900 -0.029 0.000 0.999 24 G CA -0.147 44.971 45.100 0.031 0.000 0.659 24 G HN 0.671 nan 8.290 nan 0.000 0.503 25 L N 1.888 123.057 121.223 -0.090 0.000 2.313 25 L HA 0.716 5.057 4.340 0.001 0.000 0.282 25 L C 0.007 176.745 176.870 -0.220 0.000 1.092 25 L CA -0.328 54.311 54.840 -0.335 0.000 0.831 25 L CB 0.557 42.202 42.059 -0.691 0.000 1.159 25 L HN 0.328 nan 8.230 nan 0.000 0.442 26 N N 3.072 121.651 118.700 -0.203 0.000 2.454 26 N HA 0.490 5.231 4.740 0.001 0.000 0.291 26 N C 0.341 175.758 175.510 -0.156 0.000 1.079 26 N CA 0.091 53.051 53.050 -0.150 0.000 0.893 26 N CB 1.714 40.145 38.487 -0.094 0.000 1.512 26 N HN 0.725 nan 8.380 nan 0.000 0.497 27 A N 2.704 125.426 122.820 -0.163 0.000 2.066 27 A HA 0.068 4.389 4.320 0.001 0.000 0.218 27 A C 1.900 179.427 177.584 -0.095 0.000 1.157 27 A CA 1.596 53.537 52.037 -0.160 0.000 0.670 27 A CB -0.396 18.503 19.000 -0.167 0.000 0.804 27 A HN 0.720 nan 8.150 nan 0.000 0.453 28 A N -0.219 122.557 122.820 -0.073 0.000 1.930 28 A HA 0.232 4.553 4.320 0.001 0.000 0.215 28 A C 1.071 178.640 177.584 -0.025 0.000 1.176 28 A CA 1.371 53.382 52.037 -0.044 0.000 0.632 28 A CB -0.051 18.927 19.000 -0.037 0.000 0.819 28 A HN 0.670 nan 8.150 nan 0.000 0.445 29 K N -4.042 116.343 120.400 -0.024 0.000 2.578 29 K HA 0.571 4.892 4.320 0.001 0.000 0.287 29 K C -0.180 176.430 176.600 0.017 0.000 1.010 29 K CA -0.515 55.776 56.287 0.006 0.000 0.889 29 K CB 0.681 33.194 32.500 0.020 0.000 1.514 29 K HN 1.415 nan 8.250 nan 0.000 0.424 30 G N -0.195 108.645 108.800 0.066 0.000 2.541 30 G HA2 -0.185 3.776 3.960 0.001 0.000 0.686 30 G HA3 -0.185 3.776 3.960 0.001 0.000 0.686 30 G C -0.447 174.560 174.900 0.178 0.000 1.286 30 G CA -0.203 44.967 45.100 0.116 0.000 0.894 30 G HN 0.886 nan 8.290 nan 0.000 0.575 31 W N 0.642 121.965 121.300 0.037 0.000 2.453 31 W HA 0.166 4.827 4.660 0.001 0.000 0.289 31 W C 2.210 178.778 176.519 0.081 0.000 1.215 31 W CA 2.076 59.464 57.345 0.071 0.000 1.297 31 W CB -0.309 29.211 29.460 0.100 0.000 1.113 31 W HN 1.009 nan 8.180 nan 0.000 0.551 32 A N 0.647 123.466 122.820 -0.002 0.000 2.015 32 A HA -0.171 4.150 4.320 0.001 0.000 0.219 32 A C 1.773 179.248 177.584 -0.181 0.000 1.163 32 A CA 1.461 53.399 52.037 -0.165 0.000 0.646 32 A CB -0.801 18.048 19.000 -0.252 0.000 0.806 32 A HN 0.285 nan 8.150 nan 0.000 0.448 33 I N -0.499 119.981 120.570 -0.151 0.000 2.500 33 I HA -0.078 4.093 4.170 0.001 0.000 0.252 33 I C 1.820 177.897 176.117 -0.067 0.000 1.142 33 I CA 1.444 62.678 61.300 -0.110 0.000 1.451 33 I CB -0.207 37.727 38.000 -0.110 0.000 1.093 33 I HN 0.217 nan 8.210 nan 0.000 0.430 34 K N -0.762 119.547 120.400 -0.153 0.000 2.305 34 K HA 0.036 4.357 4.320 0.001 0.000 0.199 34 K C 1.603 178.031 176.600 -0.286 0.000 1.047 34 K CA 1.453 57.629 56.287 -0.185 0.000 0.976 34 K CB 0.052 32.443 32.500 -0.181 0.000 0.765 34 K HN 0.548 nan 8.250 nan 0.000 0.474 35 T N -3.194 111.127 114.554 -0.387 0.000 3.321 35 T HA 0.072 4.423 4.350 0.001 0.000 0.251 35 T C 1.716 176.292 174.700 -0.207 0.000 0.999 35 T CA -0.242 61.612 62.100 -0.409 0.000 1.186 35 T CB -0.391 67.982 68.868 -0.826 0.000 1.163 35 T HN 0.041 nan 8.240 nan 0.000 0.399 36 H N -0.281 118.661 119.070 -0.213 0.000 2.321 36 H HA -0.020 4.537 4.556 0.001 0.000 0.300 36 H C 2.136 177.346 175.328 -0.196 0.000 1.087 36 H CA 2.038 58.057 56.048 -0.049 0.000 1.319 36 H CB -0.181 29.711 29.762 0.216 0.000 1.379 36 H HN 0.480 nan 8.280 nan 0.000 0.501 37 Y N 1.992 122.194 120.300 -0.163 0.000 2.114 37 Y HA -0.127 4.424 4.550 0.001 0.000 0.284 37 Y C -0.660 175.129 175.900 -0.184 0.000 1.143 37 Y CA 1.085 59.059 58.100 -0.210 0.000 1.135 37 Y CB -0.971 37.354 38.460 -0.225 0.000 0.980 37 Y HN 0.098 nan 8.280 nan 0.000 0.499 38 P HA -0.269 nan 4.420 nan 0.000 0.217 38 P C 1.227 178.328 177.300 -0.333 0.000 1.151 38 P CA 2.499 65.347 63.100 -0.420 0.000 0.849 38 P CB -0.307 31.260 31.700 -0.221 0.000 0.787 39 A N -0.510 122.122 122.820 -0.314 0.000 1.841 39 A HA -0.166 4.154 4.320 0.001 0.000 0.214 39 A C 2.184 179.500 177.584 -0.446 0.000 1.195 39 A CA 1.468 53.301 52.037 -0.340 0.000 0.611 39 A CB -1.591 17.116 19.000 -0.489 0.000 0.835 39 A HN 0.096 nan 8.150 nan 0.000 0.443 40 I N -0.588 119.633 120.570 -0.583 0.000 2.423 40 I HA -0.243 3.928 4.170 0.001 0.000 0.254 40 I C 2.388 178.394 176.117 -0.186 0.000 1.151 40 I CA 0.932 62.006 61.300 -0.377 0.000 1.421 40 I CB -0.300 37.561 38.000 -0.232 0.000 1.079 40 I HN 0.344 nan 8.210 nan 0.000 0.431 41 L N 0.644 121.663 121.223 -0.340 0.000 2.005 41 L HA -0.220 4.121 4.340 0.001 0.000 0.207 41 L C 2.530 179.318 176.870 -0.137 0.000 1.072 41 L CA 1.863 56.520 54.840 -0.306 0.000 0.744 41 L CB -0.700 41.010 42.059 -0.582 0.000 0.895 41 L HN 0.142 nan 8.230 nan 0.000 0.433 42 Q N -0.603 119.127 119.800 -0.116 0.000 2.124 42 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 42 Q C 0.980 177.003 176.000 0.037 0.000 0.977 42 Q CA 1.431 57.233 55.803 -0.003 0.000 0.850 42 Q CB -0.081 28.724 28.738 0.112 0.000 0.901 42 Q HN 0.542 nan 8.270 nan 0.000 0.429 43 L N 0.707 121.947 121.223 0.028 0.000 3.064 43 L HA 0.216 4.557 4.340 0.001 0.000 0.233 43 L C 1.159 178.123 176.870 0.157 0.000 1.333 43 L CA -0.133 54.778 54.840 0.118 0.000 1.140 43 L CB 0.202 42.388 42.059 0.213 0.000 1.519 43 L HN 0.180 nan 8.230 nan 0.000 0.493 44 S N -2.158 113.595 115.700 0.089 0.000 2.419 44 S HA -0.172 4.299 4.470 0.001 0.000 0.233 44 S C 1.938 176.584 174.600 0.077 0.000 1.016 44 S CA 1.276 59.531 58.200 0.091 0.000 0.974 44 S CB -0.187 63.047 63.200 0.057 0.000 0.786 44 S HN 0.469 nan 8.310 nan 0.000 0.492 45 S N 1.622 117.348 115.700 0.043 0.000 2.474 45 S HA -0.024 4.447 4.470 0.001 0.000 0.235 45 S C 1.623 176.200 174.600 -0.039 0.000 0.997 45 S CA 1.112 59.309 58.200 -0.004 0.000 0.949 45 S CB -0.173 63.007 63.200 -0.033 0.000 0.766 45 S HN 0.713 nan 8.310 nan 0.000 0.517 46 Q N -1.590 118.203 119.800 -0.013 0.000 2.254 46 Q HA 0.359 4.700 4.340 0.001 0.000 0.259 46 Q C -0.701 175.125 176.000 -0.290 0.000 0.815 46 Q CA 0.124 55.850 55.803 -0.128 0.000 0.961 46 Q CB 0.940 29.573 28.738 -0.176 0.000 1.140 46 Q HN 0.356 nan 8.270 nan 0.000 0.502 47 F N 0.905 120.941 119.950 0.143 0.000 2.556 47 F HA 0.513 5.041 4.527 0.001 0.000 0.314 47 F C -0.452 175.421 175.800 0.120 0.000 1.106 47 F CA -0.918 57.167 58.000 0.142 0.000 0.911 47 F CB 2.062 41.137 39.000 0.125 0.000 1.190 47 F HN -0.267 nan 8.300 nan 0.000 0.448 48 Q N 3.694 123.685 119.800 0.318 0.000 2.285 48 Q HA 0.461 4.802 4.340 0.001 0.000 0.269 48 Q C -0.839 175.311 176.000 0.250 0.000 1.030 48 Q CA -0.514 55.432 55.803 0.238 0.000 0.788 48 Q CB 3.337 32.176 28.738 0.169 0.000 1.266 48 Q HN 0.671 nan 8.270 nan 0.000 0.438 49 I N 2.316 123.037 120.570 0.253 0.000 2.379 49 I HA 0.061 4.232 4.170 0.001 0.000 0.290 49 I C 1.356 177.605 176.117 0.220 0.000 1.063 49 I CA 0.356 61.819 61.300 0.273 0.000 1.351 49 I CB 0.839 39.015 38.000 0.293 0.000 1.410 49 I HN 0.668 nan 8.210 nan 0.000 0.505 50 T N 1.736 116.421 114.554 0.218 0.000 3.010 50 T HA 0.526 4.876 4.350 0.001 0.000 0.257 50 T C 0.271 175.130 174.700 0.265 0.000 1.020 50 T CA -0.148 62.069 62.100 0.196 0.000 0.938 50 T CB 0.546 69.502 68.868 0.148 0.000 1.049 50 T HN 0.608 nan 8.240 nan 0.000 0.522 51 A N 1.238 124.251 122.820 0.322 0.000 2.491 51 A HA 0.683 5.004 4.320 0.001 0.000 0.293 51 A C -1.383 176.569 177.584 0.614 0.000 1.047 51 A CA -0.863 51.466 52.037 0.487 0.000 0.735 51 A CB 1.004 20.147 19.000 0.238 0.000 1.281 51 A HN 0.361 nan 8.150 nan 0.000 0.398 52 L N 1.842 123.395 121.223 0.551 0.000 2.342 52 L HA 0.671 5.011 4.340 0.001 0.000 0.271 52 L C -0.986 176.016 176.870 0.219 0.000 1.008 52 L CA -0.900 54.137 54.840 0.328 0.000 0.818 52 L CB 2.078 44.239 42.059 0.170 0.000 1.296 52 L HN 0.818 nan 8.230 nan 0.000 0.427 53 Y N 1.185 121.298 120.300 -0.311 0.000 2.386 53 Y HA 0.582 5.133 4.550 0.001 0.000 0.334 53 Y C -0.806 174.960 175.900 -0.222 0.000 1.002 53 Y CA -0.481 57.411 58.100 -0.346 0.000 1.068 53 Y CB 2.043 40.025 38.460 -0.797 0.000 1.203 53 Y HN 0.602 nan 8.280 nan 0.000 0.443 54 S N 6.247 121.415 115.700 -0.885 0.000 2.671 54 S HA 0.422 4.893 4.470 0.001 0.000 0.299 54 S C -2.307 171.671 174.600 -1.037 0.000 1.116 54 S CA -1.398 56.334 58.200 -0.781 0.000 0.912 54 S CB 2.148 65.133 63.200 -0.357 0.000 1.130 54 S HN 0.565 nan 8.310 nan 0.000 0.501 55 P HA 0.030 nan 4.420 nan 0.000 0.217 55 P C -0.269 176.905 177.300 -0.209 0.000 1.151 55 P CA 1.007 63.912 63.100 -0.326 0.000 0.828 55 P CB 0.184 31.792 31.700 -0.152 0.000 0.788 56 K N 0.117 120.400 120.400 -0.195 0.000 2.281 56 K HA 0.219 4.540 4.320 0.001 0.000 0.272 56 K C 0.851 177.376 176.600 -0.126 0.000 1.048 56 K CA -0.360 55.854 56.287 -0.121 0.000 0.898 56 K CB 0.883 33.329 32.500 -0.090 0.000 1.128 56 K HN 0.003 nan 8.250 nan 0.000 0.460 57 I N 2.867 123.388 120.570 -0.081 0.000 2.614 57 I HA -0.255 3.915 4.170 0.001 0.000 0.258 57 I C 1.023 177.112 176.117 -0.046 0.000 1.189 57 I CA 1.491 62.759 61.300 -0.053 0.000 1.462 57 I CB 0.362 38.357 38.000 -0.008 0.000 1.092 57 I HN 0.603 nan 8.210 nan 0.000 0.442 58 E N 0.295 120.467 120.200 -0.047 0.000 2.110 58 E HA -0.190 4.161 4.350 0.001 0.000 0.193 58 E C 1.992 178.563 176.600 -0.049 0.000 0.988 58 E CA 1.996 58.371 56.400 -0.041 0.000 0.804 58 E CB -0.575 29.104 29.700 -0.036 0.000 0.745 58 E HN 0.502 nan 8.360 nan 0.000 0.458 59 T N -0.318 114.197 114.554 -0.065 0.000 2.851 59 T HA -0.052 4.299 4.350 0.001 0.000 0.262 59 T C 2.043 176.698 174.700 -0.076 0.000 1.043 59 T CA 1.031 63.087 62.100 -0.072 0.000 1.140 59 T CB -0.321 68.496 68.868 -0.085 0.000 0.872 59 T HN 0.037 nan 8.240 nan 0.000 0.446 60 S N 1.915 117.567 115.700 -0.079 0.000 2.365 60 S HA -0.074 4.397 4.470 0.001 0.000 0.225 60 S C 2.065 176.646 174.600 -0.032 0.000 1.039 60 S CA 1.220 59.388 58.200 -0.054 0.000 1.033 60 S CB -0.567 62.615 63.200 -0.030 0.000 0.887 60 S HN 0.431 nan 8.310 nan 0.000 0.447 61 I N 1.917 122.470 120.570 -0.028 0.000 2.142 61 I HA -0.214 3.957 4.170 0.001 0.000 0.240 61 I C 2.798 178.894 176.117 -0.034 0.000 1.078 61 I CA 1.103 62.389 61.300 -0.023 0.000 1.343 61 I CB -0.667 37.319 38.000 -0.022 0.000 1.046 61 I HN 0.273 nan 8.210 nan 0.000 0.405 62 A N 0.446 123.240 122.820 -0.042 0.000 1.927 62 A HA -0.269 4.052 4.320 0.001 0.000 0.220 62 A C 2.397 179.944 177.584 -0.061 0.000 1.185 62 A CA 2.773 54.782 52.037 -0.047 0.000 0.639 62 A CB -1.266 17.704 19.000 -0.049 0.000 0.820 62 A HN 0.425 nan 8.150 nan 0.000 0.451 63 T N 0.214 114.722 114.554 -0.076 0.000 2.708 63 T HA -0.097 4.254 4.350 0.001 0.000 0.266 63 T C 1.764 176.400 174.700 -0.108 0.000 1.037 63 T CA 1.509 63.542 62.100 -0.110 0.000 1.146 63 T CB -0.434 68.356 68.868 -0.129 0.000 0.865 63 T HN 0.450 nan 8.240 nan 0.000 0.435 64 I N 1.511 122.041 120.570 -0.067 0.000 2.423 64 I HA -0.267 3.904 4.170 0.001 0.000 0.254 64 I C 2.720 178.814 176.117 -0.039 0.000 1.151 64 I CA 1.512 62.787 61.300 -0.042 0.000 1.421 64 I CB -0.373 37.623 38.000 -0.006 0.000 1.079 64 I HN 0.399 nan 8.210 nan 0.000 0.431 65 Q N 0.968 120.743 119.800 -0.041 0.000 2.165 65 Q HA -0.069 4.272 4.340 0.001 0.000 0.197 65 Q C 2.199 178.176 176.000 -0.038 0.000 0.952 65 Q CA 0.870 56.655 55.803 -0.030 0.000 0.848 65 Q CB -0.317 28.406 28.738 -0.025 0.000 0.931 65 Q HN 0.254 nan 8.270 nan 0.000 0.470 66 R N -0.346 120.121 120.500 -0.056 0.000 2.120 66 R HA -0.004 4.337 4.340 0.001 0.000 0.234 66 R C 1.064 177.323 176.300 -0.068 0.000 1.123 66 R CA 1.029 57.093 56.100 -0.059 0.000 0.975 66 R CB -0.032 30.224 30.300 -0.075 0.000 0.866 66 R HN 0.269 nan 8.270 nan 0.000 0.446 67 L N 0.797 121.957 121.223 -0.105 0.000 2.607 67 L HA 0.109 4.450 4.340 0.001 0.000 0.228 67 L C 0.103 176.959 176.870 -0.024 0.000 1.123 67 L CA 0.661 55.431 54.840 -0.116 0.000 0.890 67 L CB -0.463 41.395 42.059 -0.335 0.000 1.103 67 L HN 0.098 nan 8.230 nan 0.000 0.468 68 K N 0.532 120.922 120.400 -0.016 0.000 3.278 68 K HA -0.196 4.125 4.320 0.001 0.000 0.270 68 K C -0.080 176.538 176.600 0.029 0.000 0.955 68 K CA 0.213 56.506 56.287 0.011 0.000 0.723 68 K CB -1.714 30.800 32.500 0.024 0.000 1.382 68 K HN 0.252 nan 8.250 nan 0.000 0.461 69 L N 1.757 122.990 121.223 0.017 0.000 2.415 69 L HA 0.002 4.343 4.340 0.001 0.000 0.269 69 L C 1.623 178.525 176.870 0.053 0.000 1.244 69 L CA -0.018 54.849 54.840 0.045 0.000 1.113 69 L CB 0.072 42.151 42.059 0.034 0.000 1.352 69 L HN 0.351 nan 8.230 nan 0.000 0.433 70 S N -0.038 115.695 115.700 0.055 0.000 2.493 70 S HA -0.162 4.309 4.470 0.001 0.000 0.243 70 S C 1.096 175.729 174.600 0.055 0.000 0.991 70 S CA 1.016 59.245 58.200 0.048 0.000 0.957 70 S CB -0.327 62.900 63.200 0.045 0.000 0.756 70 S HN 0.746 nan 8.310 nan 0.000 0.521 71 N N 0.590 119.334 118.700 0.074 0.000 2.177 71 N HA 0.384 5.125 4.740 0.001 0.000 0.218 71 N C -0.186 175.386 175.510 0.103 0.000 1.182 71 N CA -0.012 53.088 53.050 0.084 0.000 0.882 71 N CB 0.687 39.231 38.487 0.095 0.000 1.052 71 N HN 0.377 nan 8.380 nan 0.000 0.519 72 A N 0.973 123.854 122.820 0.101 0.000 2.331 72 A HA 0.484 4.805 4.320 0.001 0.000 0.283 72 A C -0.005 177.649 177.584 0.117 0.000 1.142 72 A CA 0.143 52.260 52.037 0.133 0.000 0.812 72 A CB 0.543 19.616 19.000 0.121 0.000 1.074 72 A HN -0.009 nan 8.150 nan 0.000 0.497 73 T N 2.103 116.764 114.554 0.179 0.000 2.779 73 T HA 0.546 4.896 4.350 0.001 0.000 0.280 73 T C 0.091 174.892 174.700 0.167 0.000 0.987 73 T CA 0.103 62.252 62.100 0.082 0.000 0.966 73 T CB 1.369 70.223 68.868 -0.024 0.000 0.933 73 T HN 0.954 nan 8.240 nan 0.000 0.442 74 A N 4.095 126.942 122.820 0.045 0.000 2.506 74 A HA 0.614 4.935 4.320 0.001 0.000 0.320 74 A C -0.256 177.383 177.584 0.092 0.000 1.424 74 A CA -0.488 51.627 52.037 0.131 0.000 1.044 74 A CB -0.665 18.369 19.000 0.055 0.000 1.140 74 A HN 0.698 nan 8.150 nan 0.000 0.538 75 F N 3.150 123.223 119.950 0.205 0.000 2.418 75 F HA 0.353 4.880 4.527 0.000 0.000 0.341 75 F C -1.305 174.638 175.800 0.239 0.000 1.120 75 F CA -1.372 56.759 58.000 0.218 0.000 1.232 75 F CB 0.736 39.923 39.000 0.312 0.000 1.175 75 F HN 0.403 nan 8.300 nan 0.000 0.569 76 P HA 0.074 nan 4.420 nan 0.000 0.228 76 P C -0.302 177.212 177.300 0.357 0.000 1.166 76 P CA 0.616 63.864 63.100 0.248 0.000 0.812 76 P CB 0.352 32.126 31.700 0.122 0.000 0.857 77 T N -3.709 111.005 114.554 0.267 0.000 2.906 77 T HA 0.366 4.717 4.350 0.001 0.000 0.295 77 T C 0.586 175.003 174.700 -0.473 0.000 1.061 77 T CA -0.753 61.361 62.100 0.024 0.000 1.000 77 T CB 1.321 70.159 68.868 -0.050 0.000 1.103 77 T HN -0.247 nan 8.240 nan 0.000 0.486 78 L N 1.315 122.047 121.223 -0.819 0.000 2.013 78 L HA -0.036 4.305 4.340 0.001 0.000 0.212 78 L C 2.636 179.201 176.870 -0.509 0.000 1.073 78 L CA 2.447 56.828 54.840 -0.766 0.000 0.753 78 L CB -0.957 40.886 42.059 -0.362 0.000 0.890 78 L HN 1.023 nan 8.230 nan 0.000 0.432 79 E N -0.633 119.118 120.200 -0.749 0.000 2.048 79 E HA -0.291 4.060 4.350 0.001 0.000 0.202 79 E C 2.250 178.532 176.600 -0.530 0.000 1.021 79 E CA 2.411 58.105 56.400 -1.177 0.000 0.825 79 E CB -0.387 28.756 29.700 -0.930 0.000 0.756 79 E HN 0.689 nan 8.360 nan 0.000 0.454 80 S N -0.522 115.028 115.700 -0.249 0.000 2.356 80 S HA -0.207 4.264 4.470 0.001 0.000 0.223 80 S C 2.052 176.606 174.600 -0.077 0.000 1.032 80 S CA 1.076 59.272 58.200 -0.006 0.000 1.005 80 S CB -0.944 62.393 63.200 0.230 0.000 0.867 80 S HN 0.435 nan 8.310 nan 0.000 0.449 81 F N 3.274 123.007 119.950 -0.362 0.000 2.043 81 F HA -0.040 4.489 4.527 0.003 0.000 0.297 81 F C 2.651 178.143 175.800 -0.514 0.000 1.121 81 F CA 1.532 59.094 58.000 -0.729 0.000 1.199 81 F CB -1.047 37.652 39.000 -0.502 0.000 0.968 81 F HN 0.295 nan 8.300 nan 0.000 0.478 82 A N -1.099 121.596 122.820 -0.208 0.000 2.125 82 A HA -0.114 4.207 4.320 0.001 0.000 0.219 82 A C 2.208 179.686 177.584 -0.177 0.000 1.156 82 A CA 1.861 53.807 52.037 -0.150 0.000 0.671 82 A CB -0.928 18.141 19.000 0.114 0.000 0.794 82 A HN 0.473 nan 8.150 nan 0.000 0.459 83 S N -0.610 114.974 115.700 -0.194 0.000 2.439 83 S HA 0.060 4.531 4.470 0.001 0.000 0.224 83 S C 1.190 175.702 174.600 -0.146 0.000 1.029 83 S CA 0.438 58.566 58.200 -0.119 0.000 0.946 83 S CB -0.211 62.940 63.200 -0.082 0.000 0.797 83 S HN 0.588 nan 8.310 nan 0.000 0.504 84 S N 2.460 118.019 115.700 -0.235 0.000 2.573 84 S HA -0.020 4.451 4.470 0.001 0.000 0.297 84 S C 1.056 175.559 174.600 -0.162 0.000 1.280 84 S CA 0.225 58.319 58.200 -0.175 0.000 1.061 84 S CB 0.372 63.365 63.200 -0.345 0.000 0.812 84 S HN 0.461 nan 8.310 nan 0.000 0.500 85 S N 2.174 117.834 115.700 -0.068 0.000 2.572 85 S HA 0.067 4.538 4.470 0.001 0.000 0.228 85 S C 1.222 175.799 174.600 -0.039 0.000 0.963 85 S CA 0.255 58.419 58.200 -0.060 0.000 0.939 85 S CB -0.254 62.928 63.200 -0.030 0.000 0.804 85 S HN 0.904 nan 8.310 nan 0.000 0.480 86 T N -0.051 114.485 114.554 -0.030 0.000 3.169 86 T HA 0.420 4.771 4.350 0.001 0.000 0.250 86 T C 0.278 174.963 174.700 -0.024 0.000 1.111 86 T CA -0.277 61.827 62.100 0.007 0.000 1.010 86 T CB -0.692 68.222 68.868 0.076 0.000 0.984 86 T HN 0.471 nan 8.240 nan 0.000 0.537 87 I N 1.181 121.698 120.570 -0.089 0.000 2.436 87 I HA 0.387 4.558 4.170 0.001 0.000 0.289 87 I C -0.023 176.049 176.117 -0.075 0.000 1.010 87 I CA -0.882 60.355 61.300 -0.106 0.000 1.098 87 I CB 2.204 40.050 38.000 -0.257 0.000 1.266 87 I HN -0.064 nan 8.210 nan 0.000 0.434 88 D N 4.703 125.088 120.400 -0.025 0.000 2.394 88 D HA 0.145 4.786 4.640 0.001 0.000 0.226 88 D C 0.249 176.573 176.300 0.041 0.000 0.990 88 D CA 1.016 55.006 54.000 -0.017 0.000 0.902 88 D CB 0.901 41.689 40.800 -0.019 0.000 1.038 88 D HN 0.381 nan 8.370 nan 0.000 0.499 89 M N 1.192 120.844 119.600 0.087 0.000 2.263 89 M HA 0.373 4.853 4.480 0.001 0.000 0.295 89 M C -1.765 174.564 176.300 0.048 0.000 1.028 89 M CA -0.458 54.924 55.300 0.138 0.000 0.921 89 M CB 2.295 35.035 32.600 0.234 0.000 1.601 89 M HN -0.293 nan 8.290 nan 0.000 0.440 90 I N 4.804 125.391 120.570 0.029 0.000 2.385 90 I HA 0.430 4.601 4.170 0.001 0.000 0.294 90 I C -0.765 175.329 176.117 -0.039 0.000 0.988 90 I CA -0.815 60.492 61.300 0.012 0.000 1.265 90 I CB 1.744 39.772 38.000 0.047 0.000 1.388 90 I HN 0.395 nan 8.210 nan 0.000 0.480 91 V N 6.960 126.742 119.914 -0.220 0.000 2.448 91 V HA 0.395 4.516 4.120 0.001 0.000 0.295 91 V C -0.037 175.895 176.094 -0.270 0.000 1.025 91 V CA -0.631 61.425 62.300 -0.407 0.000 0.859 91 V CB 1.809 32.990 31.823 -1.071 0.000 0.988 91 V HN 0.390 nan 8.190 nan 0.000 0.431 92 I N 4.315 124.773 120.570 -0.187 0.000 2.307 92 I HA 0.552 4.723 4.170 0.001 0.000 0.289 92 I C 0.541 176.575 176.117 -0.138 0.000 1.021 92 I CA -0.167 61.048 61.300 -0.143 0.000 1.224 92 I CB 1.237 39.115 38.000 -0.204 0.000 1.376 92 I HN 0.733 nan 8.210 nan 0.000 0.470 93 A N 8.655 131.460 122.820 -0.025 0.000 3.253 93 A HA 0.578 4.899 4.320 0.001 0.000 0.290 93 A C -0.036 177.622 177.584 0.124 0.000 0.950 93 A CA -0.401 51.665 52.037 0.049 0.000 0.986 93 A CB 0.021 19.021 19.000 0.000 0.000 1.104 93 A HN 0.684 nan 8.150 nan 0.000 0.481 94 I N -2.941 117.729 120.570 0.166 0.000 3.023 94 I HA 0.600 4.771 4.170 0.001 0.000 0.312 94 I C 0.189 176.442 176.117 0.226 0.000 1.056 94 I CA -1.386 60.015 61.300 0.168 0.000 1.033 94 I CB 1.418 39.490 38.000 0.120 0.000 1.233 94 I HN 0.467 nan 8.210 nan 0.000 0.462 95 Q N 1.550 121.416 119.800 0.109 0.000 2.368 95 Q HA 0.044 4.385 4.340 0.001 0.000 0.331 95 Q C 0.446 176.380 176.000 -0.111 0.000 1.086 95 Q CA -0.264 55.560 55.803 0.034 0.000 1.031 95 Q CB 0.716 29.419 28.738 -0.059 0.000 1.125 95 Q HN 0.564 nan 8.270 nan 0.000 0.389 96 V N 3.029 122.757 119.914 -0.310 0.000 2.380 96 V HA -0.363 3.758 4.120 0.001 0.000 0.251 96 V C 2.297 178.155 176.094 -0.393 0.000 1.063 96 V CA 2.379 64.247 62.300 -0.719 0.000 1.055 96 V CB -1.219 30.325 31.823 -0.465 0.000 0.657 96 V HN 0.997 nan 8.190 nan 0.000 0.455 97 A N -0.797 121.911 122.820 -0.187 0.000 2.125 97 A HA -0.147 4.173 4.320 0.001 0.000 0.219 97 A C 2.265 179.818 177.584 -0.052 0.000 1.156 97 A CA 1.978 53.947 52.037 -0.113 0.000 0.671 97 A CB -0.339 18.594 19.000 -0.111 0.000 0.794 97 A HN 0.544 nan 8.150 nan 0.000 0.459 98 S N -1.875 113.814 115.700 -0.018 0.000 2.539 98 S HA 0.121 4.592 4.470 0.001 0.000 0.221 98 S C 1.248 175.955 174.600 0.178 0.000 0.987 98 S CA -0.242 57.997 58.200 0.065 0.000 0.929 98 S CB -0.341 62.884 63.200 0.041 0.000 0.832 98 S HN 0.771 nan 8.310 nan 0.000 0.492 99 H N 0.091 119.180 119.070 0.031 0.000 2.265 99 H HA -0.200 4.357 4.556 0.002 0.000 0.295 99 H C 2.024 177.389 175.328 0.062 0.000 1.084 99 H CA 2.053 58.126 56.048 0.042 0.000 1.261 99 H CB -0.235 29.549 29.762 0.036 0.000 1.360 99 H HN 0.433 nan 8.280 nan 0.000 0.487 100 Y N 2.050 122.414 120.300 0.106 0.000 2.128 100 Y HA -0.276 4.276 4.550 0.002 0.000 0.284 100 Y C 2.685 178.595 175.900 0.017 0.000 1.154 100 Y CA 1.992 60.112 58.100 0.033 0.000 1.149 100 Y CB -0.151 38.306 38.460 -0.004 0.000 0.976 100 Y HN 0.380 nan 8.280 nan 0.000 0.505 101 E N -1.290 118.983 120.200 0.123 0.000 2.268 101 E HA -0.121 4.230 4.350 0.001 0.000 0.195 101 E C 1.650 178.235 176.600 -0.024 0.000 0.995 101 E CA 1.541 57.962 56.400 0.034 0.000 0.836 101 E CB -0.395 29.358 29.700 0.089 0.000 0.763 101 E HN 0.372 nan 8.360 nan 0.000 0.491 102 V N 0.266 120.179 119.914 -0.001 0.000 3.085 102 V HA -0.033 4.088 4.120 0.001 0.000 0.245 102 V C 1.981 178.058 176.094 -0.028 0.000 1.114 102 V CA 0.498 62.806 62.300 0.013 0.000 1.108 102 V CB 1.013 32.869 31.823 0.054 0.000 0.798 102 V HN 0.190 nan 8.190 nan 0.000 0.471 103 V N -0.452 119.420 119.914 -0.069 0.000 2.599 103 V HA -0.111 4.010 4.120 0.001 0.000 0.245 103 V C 2.436 178.439 176.094 -0.152 0.000 1.046 103 V CA 1.220 63.469 62.300 -0.085 0.000 1.065 103 V CB -0.240 31.542 31.823 -0.068 0.000 0.703 103 V HN 0.355 nan 8.190 nan 0.000 0.464 104 M N -0.123 119.317 119.600 -0.266 0.000 2.067 104 M HA -0.064 4.417 4.480 0.001 0.000 0.260 104 M C 0.146 176.273 176.300 -0.287 0.000 1.069 104 M CA 2.124 57.228 55.300 -0.327 0.000 1.117 104 M CB -2.559 29.711 32.600 -0.551 0.000 1.334 104 M HN 0.252 nan 8.290 nan 0.000 0.407 105 P HA -0.142 nan 4.420 nan 0.000 0.213 105 P C 2.011 179.099 177.300 -0.354 0.000 1.170 105 P CA 1.071 63.947 63.100 -0.375 0.000 0.898 105 P CB -0.271 31.345 31.700 -0.140 0.000 0.787 106 L N -1.043 120.148 121.223 -0.052 0.000 2.021 106 L HA -0.232 4.109 4.340 0.001 0.000 0.215 106 L C 2.311 179.176 176.870 -0.008 0.000 1.074 106 L CA 1.724 56.617 54.840 0.090 0.000 0.760 106 L CB -0.828 41.272 42.059 0.069 0.000 0.889 106 L HN -0.092 nan 8.230 nan 0.000 0.433 107 L N -0.638 120.526 121.223 -0.098 0.000 2.046 107 L HA -0.233 4.108 4.340 0.001 0.000 0.208 107 L C 2.593 179.380 176.870 -0.140 0.000 1.077 107 L CA 1.431 56.207 54.840 -0.108 0.000 0.747 107 L CB -0.516 41.469 42.059 -0.123 0.000 0.896 107 L HN 0.378 nan 8.230 nan 0.000 0.432 108 E N 0.511 120.562 120.200 -0.247 0.000 2.017 108 E HA -0.227 4.123 4.350 0.001 0.000 0.193 108 E C 1.967 178.450 176.600 -0.194 0.000 0.997 108 E CA 1.738 57.966 56.400 -0.286 0.000 0.804 108 E CB -0.309 29.115 29.700 -0.460 0.000 0.757 108 E HN 0.269 nan 8.360 nan 0.000 0.448 109 F N 1.219 121.126 119.950 -0.071 0.000 2.154 109 F HA -0.199 4.329 4.527 0.001 0.000 0.301 109 F C 2.635 178.386 175.800 -0.082 0.000 1.087 109 F CA 1.437 59.393 58.000 -0.072 0.000 1.274 109 F CB -1.389 37.565 39.000 -0.078 0.000 1.009 109 F HN 0.142 nan 8.300 nan 0.000 0.485 110 S N -0.226 115.521 115.700 0.079 0.000 2.537 110 S HA -0.133 4.338 4.470 0.001 0.000 0.240 110 S C 1.736 176.320 174.600 -0.027 0.000 0.981 110 S CA 0.526 58.723 58.200 -0.004 0.000 0.948 110 S CB -0.502 62.677 63.200 -0.036 0.000 0.759 110 S HN 0.313 nan 8.310 nan 0.000 0.531 111 K N 1.711 122.100 120.400 -0.018 0.000 2.362 111 K HA 0.069 4.390 4.320 0.001 0.000 0.200 111 K C 0.547 177.135 176.600 -0.019 0.000 1.046 111 K CA 0.549 56.819 56.287 -0.028 0.000 0.952 111 K CB -0.401 32.080 32.500 -0.031 0.000 0.753 111 K HN 0.461 nan 8.250 nan 0.000 0.466 112 N N 1.490 120.187 118.700 -0.005 0.000 2.370 112 N HA -0.060 4.680 4.740 0.001 0.000 0.198 112 N C -0.212 175.279 175.510 -0.032 0.000 1.156 112 N CA 0.242 53.286 53.050 -0.009 0.000 0.839 112 N CB -0.013 38.479 38.487 0.008 0.000 0.989 112 N HN 0.105 nan 8.380 nan 0.000 0.468 113 N N 0.768 119.439 118.700 -0.048 0.000 2.531 113 N HA 0.287 5.028 4.740 0.001 0.000 0.268 113 N C -2.282 173.192 175.510 -0.060 0.000 1.023 113 N CA -1.864 51.147 53.050 -0.065 0.000 0.896 113 N CB 1.855 40.281 38.487 -0.102 0.000 1.233 113 N HN -0.177 nan 8.380 nan 0.000 0.512 114 P HA 0.135 nan 4.420 nan 0.000 0.236 114 P C 0.342 177.610 177.300 -0.054 0.000 1.177 114 P CA 0.551 63.623 63.100 -0.046 0.000 0.773 114 P CB 0.495 32.175 31.700 -0.033 0.000 0.878 115 N N -0.644 118.021 118.700 -0.058 0.000 2.392 115 N HA 0.027 4.768 4.740 0.001 0.000 0.177 115 N C 0.529 175.986 175.510 -0.087 0.000 1.066 115 N CA -0.021 52.993 53.050 -0.060 0.000 0.895 115 N CB -0.303 38.157 38.487 -0.045 0.000 0.988 115 N HN 0.159 nan 8.380 nan 0.000 0.457 116 L N 1.426 122.591 121.223 -0.098 0.000 2.540 116 L HA -0.029 4.312 4.340 0.001 0.000 0.276 116 L C 1.129 177.902 176.870 -0.162 0.000 1.212 116 L CA 0.888 55.659 54.840 -0.115 0.000 0.893 116 L CB 0.589 42.586 42.059 -0.104 0.000 1.138 116 L HN -0.079 nan 8.230 nan 0.000 0.491 117 K N 2.851 123.105 120.400 -0.243 0.000 2.493 117 K HA 0.240 4.561 4.320 0.001 0.000 0.201 117 K C -0.900 175.329 176.600 -0.619 0.000 1.355 117 K CA -0.130 55.858 56.287 -0.498 0.000 0.953 117 K CB 0.503 32.561 32.500 -0.736 0.000 1.316 117 K HN 0.555 nan 8.250 nan 0.000 0.522 118 Y N 0.494 120.780 120.300 -0.022 0.000 2.462 118 Y HA 0.471 5.022 4.550 0.002 0.000 0.346 118 Y C -1.050 174.827 175.900 -0.038 0.000 0.976 118 Y CA -1.406 56.671 58.100 -0.037 0.000 1.044 118 Y CB 1.912 40.340 38.460 -0.053 0.000 1.230 118 Y HN -0.178 nan 8.280 nan 0.000 0.455 119 L N 4.462 125.754 121.223 0.114 0.000 2.343 119 L HA 0.572 4.913 4.340 0.001 0.000 0.278 119 L C -2.009 174.934 176.870 0.122 0.000 0.996 119 L CA -0.715 54.176 54.840 0.084 0.000 0.831 119 L CB 0.763 42.842 42.059 0.034 0.000 1.232 119 L HN 0.524 nan 8.230 nan 0.000 0.413 120 F N 6.479 126.390 119.950 -0.066 0.000 2.402 120 F HA 0.683 5.211 4.527 0.001 0.000 0.355 120 F C -0.971 174.799 175.800 -0.051 0.000 1.123 120 F CA -1.138 56.807 58.000 -0.092 0.000 1.021 120 F CB 1.387 40.283 39.000 -0.172 0.000 1.160 120 F HN 0.202 nan 8.300 nan 0.000 0.451 121 V N 5.319 125.519 119.914 0.476 0.000 2.555 121 V HA 0.364 4.485 4.120 0.001 0.000 0.302 121 V C 0.084 176.361 176.094 0.305 0.000 1.038 121 V CA -1.036 61.381 62.300 0.195 0.000 0.887 121 V CB 1.693 33.575 31.823 0.098 0.000 0.991 121 V HN 0.509 nan 8.190 nan 0.000 0.434 122 E N 2.389 122.699 120.200 0.183 0.000 2.404 122 E HA 0.041 4.392 4.350 0.001 0.000 0.261 122 E C -0.571 176.287 176.600 0.431 0.000 1.074 122 E CA -0.201 56.402 56.400 0.338 0.000 0.917 122 E CB 1.112 30.985 29.700 0.288 0.000 0.965 122 E HN 0.726 nan 8.360 nan 0.000 0.433 123 W N 1.650 123.091 121.300 0.235 0.000 2.315 123 W HA 0.391 5.052 4.660 0.001 0.000 0.316 123 W C -0.546 176.033 176.519 0.100 0.000 1.211 123 W CA -0.555 56.874 57.345 0.141 0.000 1.201 123 W CB 0.880 30.339 29.460 -0.001 0.000 1.184 123 W HN 0.403 nan 8.180 nan 0.000 0.544 124 A N 4.992 127.395 122.820 -0.695 0.000 2.304 124 A HA 0.238 4.559 4.320 0.001 0.000 0.271 124 A C 0.495 177.872 177.584 -0.344 0.000 1.091 124 A CA -0.529 50.678 52.037 -1.383 0.000 0.812 124 A CB 1.109 19.210 19.000 -1.497 0.000 1.056 124 A HN 0.812 nan 8.150 nan 0.000 0.489 125 L N 0.983 122.147 121.223 -0.098 0.000 1.976 125 L HA 0.225 4.566 4.340 0.001 0.000 0.209 125 L C 1.081 178.047 176.870 0.161 0.000 1.071 125 L CA 2.827 57.806 54.840 0.232 0.000 0.746 125 L CB -0.687 41.541 42.059 0.281 0.000 0.890 125 L HN 0.936 nan 8.230 nan 0.000 0.432 126 A N -3.601 119.159 122.820 -0.100 0.000 2.524 126 A HA 0.390 4.711 4.320 0.001 0.000 0.289 126 A C 0.750 178.223 177.584 -0.186 0.000 1.248 126 A CA 0.057 52.009 52.037 -0.142 0.000 0.712 126 A CB 0.290 19.210 19.000 -0.135 0.000 1.312 126 A HN 0.172 nan 8.150 nan 0.000 0.441 127 C N 1.018 120.217 119.300 -0.168 0.000 2.562 127 C HA 0.428 4.888 4.460 0.001 0.000 0.266 127 C C 1.178 176.082 174.990 -0.143 0.000 1.382 127 C CA 0.732 59.662 59.018 -0.148 0.000 1.742 127 C CB -1.824 25.834 27.740 -0.136 0.000 1.812 127 C HN 0.907 nan 8.230 nan 0.000 0.559 128 S N -1.263 114.325 115.700 -0.186 0.000 2.570 128 S HA 0.462 4.932 4.470 0.001 0.000 0.270 128 S C -0.101 174.374 174.600 -0.209 0.000 1.149 128 S CA -0.635 57.468 58.200 -0.162 0.000 0.837 128 S CB 0.964 64.063 63.200 -0.168 0.000 1.124 128 S HN -0.035 nan 8.310 nan 0.000 0.465 129 L N 1.303 122.460 121.223 -0.111 0.000 2.079 129 L HA -0.001 4.340 4.340 0.001 0.000 0.210 129 L C 1.743 178.552 176.870 -0.101 0.000 1.081 129 L CA 2.258 57.044 54.840 -0.089 0.000 0.752 129 L CB -1.079 40.985 42.059 0.009 0.000 0.896 129 L HN 0.860 nan 8.230 nan 0.000 0.433 130 D N -0.626 119.712 120.400 -0.103 0.000 2.087 130 D HA -0.232 4.409 4.640 0.001 0.000 0.192 130 D C 2.204 178.430 176.300 -0.124 0.000 0.993 130 D CA 1.608 55.548 54.000 -0.099 0.000 0.828 130 D CB -0.190 40.538 40.800 -0.119 0.000 0.968 130 D HN 0.516 nan 8.370 nan 0.000 0.448 131 Q N -0.037 119.628 119.800 -0.226 0.000 2.135 131 Q HA -0.104 4.237 4.340 0.001 0.000 0.204 131 Q C 2.131 178.119 176.000 -0.020 0.000 0.981 131 Q CA 1.395 57.047 55.803 -0.251 0.000 0.856 131 Q CB -0.107 28.400 28.738 -0.384 0.000 0.902 131 Q HN 0.235 nan 8.270 nan 0.000 0.425 132 A N 1.025 123.764 122.820 -0.135 0.000 1.930 132 A HA -0.176 4.144 4.320 0.001 0.000 0.217 132 A C 1.924 179.527 177.584 0.032 0.000 1.175 132 A CA 1.029 52.990 52.037 -0.125 0.000 0.627 132 A CB -0.196 18.550 19.000 -0.423 0.000 0.815 132 A HN 0.194 nan 8.150 nan 0.000 0.443 133 E N 0.342 120.560 120.200 0.029 0.000 2.051 133 E HA -0.122 4.229 4.350 0.001 0.000 0.192 133 E C 2.377 179.059 176.600 0.137 0.000 0.991 133 E CA 1.470 57.927 56.400 0.095 0.000 0.799 133 E CB -0.440 29.295 29.700 0.058 0.000 0.748 133 E HN 0.561 nan 8.360 nan 0.000 0.449 134 S N 1.076 116.850 115.700 0.124 0.000 2.370 134 S HA -0.117 4.353 4.470 0.001 0.000 0.226 134 S C 2.161 176.835 174.600 0.124 0.000 1.033 134 S CA 0.865 59.155 58.200 0.150 0.000 1.011 134 S CB -0.229 63.141 63.200 0.283 0.000 0.852 134 S HN 0.218 nan 8.310 nan 0.000 0.457 135 I N -0.067 120.595 120.570 0.153 0.000 2.226 135 I HA -0.199 3.971 4.170 0.001 0.000 0.245 135 I C 2.303 178.465 176.117 0.075 0.000 1.100 135 I CA 1.475 62.831 61.300 0.093 0.000 1.374 135 I CB -0.413 37.661 38.000 0.123 0.000 1.057 135 I HN 0.295 nan 8.210 nan 0.000 0.413 136 Y N 1.977 122.299 120.300 0.035 0.000 2.145 136 Y HA -0.259 4.293 4.550 0.002 0.000 0.286 136 Y C 2.601 178.512 175.900 0.018 0.000 1.145 136 Y CA 1.647 59.766 58.100 0.031 0.000 1.148 136 Y CB -0.248 38.236 38.460 0.040 0.000 0.981 136 Y HN -0.071 nan 8.280 nan 0.000 0.507 137 K N -0.077 120.334 120.400 0.018 0.000 2.015 137 K HA -0.303 4.018 4.320 0.001 0.000 0.216 137 K C 2.278 178.785 176.600 -0.154 0.000 1.052 137 K CA 1.751 58.003 56.287 -0.059 0.000 0.937 137 K CB -0.583 31.939 32.500 0.035 0.000 0.719 137 K HN 0.455 nan 8.250 nan 0.000 0.446 138 A N 0.850 123.606 122.820 -0.108 0.000 1.933 138 A HA -0.126 4.195 4.320 0.001 0.000 0.218 138 A C 2.277 179.766 177.584 -0.158 0.000 1.175 138 A CA 1.925 53.891 52.037 -0.119 0.000 0.628 138 A CB -0.637 18.300 19.000 -0.104 0.000 0.814 138 A HN 0.442 nan 8.150 nan 0.000 0.444 139 A N -0.076 122.627 122.820 -0.195 0.000 1.902 139 A HA 0.133 4.454 4.320 0.001 0.000 0.217 139 A C 2.507 179.938 177.584 -0.255 0.000 1.181 139 A CA 2.160 54.074 52.037 -0.204 0.000 0.623 139 A CB -1.015 17.870 19.000 -0.192 0.000 0.818 139 A HN 1.039 nan 8.150 nan 0.000 0.443 140 A N -0.619 121.964 122.820 -0.395 0.000 1.858 140 A HA -0.175 4.146 4.320 0.001 0.000 0.216 140 A C 1.952 179.432 177.584 -0.174 0.000 1.190 140 A CA 1.606 53.452 52.037 -0.318 0.000 0.617 140 A CB -0.560 18.207 19.000 -0.388 0.000 0.827 140 A HN 0.482 nan 8.150 nan 0.000 0.443 141 E N -0.844 119.265 120.200 -0.152 0.000 2.273 141 E HA -0.221 4.130 4.350 0.001 0.000 0.198 141 E C 2.054 178.598 176.600 -0.094 0.000 1.002 141 E CA 1.262 57.601 56.400 -0.102 0.000 0.828 141 E CB -0.057 29.589 29.700 -0.091 0.000 0.747 141 E HN 0.456 nan 8.360 nan 0.000 0.491 142 R N -0.512 119.923 120.500 -0.109 0.000 2.254 142 R HA 0.009 4.350 4.340 0.001 0.000 0.195 142 R C 1.289 177.536 176.300 -0.088 0.000 0.957 142 R CA 1.155 57.199 56.100 -0.094 0.000 1.024 142 R CB -0.098 30.144 30.300 -0.098 0.000 0.952 142 R HN 0.178 nan 8.270 nan 0.000 0.484 143 G N 0.243 108.986 108.800 -0.095 0.000 2.155 143 G HA2 -0.281 3.679 3.960 0.001 0.000 0.257 143 G HA3 -0.281 3.679 3.960 0.001 0.000 0.257 143 G C 0.186 175.037 174.900 -0.082 0.000 0.983 143 G CA 0.522 45.574 45.100 -0.080 0.000 0.676 143 G HN 0.454 nan 8.290 nan 0.000 0.528 144 V N -2.071 117.788 119.914 -0.092 0.000 3.083 144 V HA 0.746 4.867 4.120 0.001 0.000 0.306 144 V C 0.670 176.719 176.094 -0.075 0.000 1.077 144 V CA -0.546 61.695 62.300 -0.099 0.000 1.073 144 V CB 1.512 33.280 31.823 -0.092 0.000 1.081 144 V HN 0.457 nan 8.190 nan 0.000 0.474 145 Q N 2.297 122.060 119.800 -0.062 0.000 2.304 145 Q HA 0.452 4.793 4.340 0.001 0.000 0.260 145 Q C 0.045 176.071 176.000 0.044 0.000 0.965 145 Q CA 0.329 56.139 55.803 0.012 0.000 0.898 145 Q CB 0.838 29.691 28.738 0.192 0.000 1.196 145 Q HN 1.174 nan 8.270 nan 0.000 0.402 146 T N 1.323 115.872 114.554 -0.009 0.000 2.945 146 T HA 0.805 5.156 4.350 0.001 0.000 0.286 146 T C -0.115 174.570 174.700 -0.025 0.000 1.025 146 T CA -0.822 61.281 62.100 0.006 0.000 1.039 146 T CB 0.753 69.645 68.868 0.039 0.000 1.068 146 T HN 0.533 nan 8.240 nan 0.000 0.497 147 I N 1.532 122.050 120.570 -0.087 0.000 2.610 147 I HA 0.438 4.609 4.170 0.001 0.000 0.289 147 I C -1.131 174.947 176.117 -0.065 0.000 1.163 147 I CA -1.029 60.114 61.300 -0.261 0.000 1.044 147 I CB 1.979 39.422 38.000 -0.928 0.000 1.251 147 I HN 0.598 nan 8.210 nan 0.000 0.424 148 I N 3.557 124.156 120.570 0.048 0.000 2.577 148 I HA 0.365 4.536 4.170 0.001 0.000 0.305 148 I C 0.582 176.859 176.117 0.268 0.000 0.986 148 I CA 0.237 61.676 61.300 0.232 0.000 1.189 148 I CB 2.119 40.271 38.000 0.253 0.000 1.355 148 I HN 0.523 nan 8.210 nan 0.000 0.476 149 S N 6.324 122.305 115.700 0.468 0.000 3.965 149 S HA 0.325 4.796 4.470 0.001 0.000 0.195 149 S C -0.424 174.392 174.600 0.359 0.000 1.449 149 S CA -0.470 58.029 58.200 0.498 0.000 0.965 149 S CB -0.862 62.716 63.200 0.630 0.000 1.459 149 S HN 0.377 nan 8.310 nan 0.000 0.476 150 L N 4.874 126.199 121.223 0.169 0.000 2.657 150 L HA 0.315 4.656 4.340 0.001 0.000 0.239 150 L C 1.816 178.737 176.870 0.085 0.000 1.215 150 L CA 0.158 55.025 54.840 0.046 0.000 1.161 150 L CB 0.599 42.553 42.059 -0.176 0.000 1.436 150 L HN 0.626 nan 8.230 nan 0.000 0.414 151 Q N -0.521 119.390 119.800 0.185 0.000 2.436 151 Q HA -0.047 4.294 4.340 0.001 0.000 0.209 151 Q C 1.479 177.547 176.000 0.114 0.000 0.965 151 Q CA 1.162 57.056 55.803 0.153 0.000 0.910 151 Q CB -0.117 28.753 28.738 0.219 0.000 0.980 151 Q HN 0.527 nan 8.270 nan 0.000 0.491 152 G N 1.837 110.693 108.800 0.093 0.000 2.450 152 G HA2 -0.275 3.686 3.960 0.001 0.000 0.220 152 G HA3 -0.275 3.686 3.960 0.001 0.000 0.220 152 G C 1.511 176.432 174.900 0.035 0.000 1.130 152 G CA 0.482 45.628 45.100 0.075 0.000 0.760 152 G HN 0.390 nan 8.290 nan 0.000 0.557 153 R N -0.191 120.257 120.500 -0.086 0.000 2.377 153 R HA 0.034 4.375 4.340 0.001 0.000 0.207 153 R C 1.235 177.503 176.300 -0.054 0.000 1.075 153 R CA 0.614 56.543 56.100 -0.284 0.000 1.035 153 R CB 0.124 30.058 30.300 -0.610 0.000 0.857 153 R HN 0.140 nan 8.270 nan 0.000 0.475 154 K N -0.896 119.541 120.400 0.062 0.000 2.477 154 K HA 0.105 4.426 4.320 0.001 0.000 0.208 154 K C 0.155 176.846 176.600 0.153 0.000 1.117 154 K CA -0.002 56.361 56.287 0.127 0.000 1.039 154 K CB 1.139 33.723 32.500 0.141 0.000 0.937 154 K HN -0.090 nan 8.250 nan 0.000 0.570 155 S N 2.639 118.436 115.700 0.161 0.000 2.558 155 S HA 0.037 4.508 4.470 0.001 0.000 0.293 155 S C -1.678 172.972 174.600 0.083 0.000 1.292 155 S CA -0.863 57.444 58.200 0.179 0.000 1.063 155 S CB 0.796 64.136 63.200 0.233 0.000 0.831 155 S HN -0.080 nan 8.310 nan 0.000 0.499 156 P HA -0.068 nan 4.420 nan 0.000 0.216 156 P C 0.468 177.655 177.300 -0.187 0.000 1.150 156 P CA 1.401 64.350 63.100 -0.252 0.000 0.837 156 P CB -0.033 31.289 31.700 -0.629 0.000 0.786 157 Y N -1.291 119.044 120.300 0.057 0.000 2.184 157 Y HA -0.123 4.428 4.550 0.001 0.000 0.290 157 Y C 2.198 178.140 175.900 0.070 0.000 1.129 157 Y CA 0.563 58.726 58.100 0.104 0.000 1.144 157 Y CB -1.285 37.226 38.460 0.084 0.000 0.995 157 Y HN -0.172 nan 8.280 nan 0.000 0.513 158 I N 0.054 120.766 120.570 0.238 0.000 2.208 158 I HA -0.294 3.877 4.170 0.001 0.000 0.245 158 I C 2.176 178.386 176.117 0.155 0.000 1.097 158 I CA 1.445 62.855 61.300 0.182 0.000 1.363 158 I CB -0.987 37.130 38.000 0.195 0.000 1.051 158 I HN 0.199 nan 8.210 nan 0.000 0.413 159 L N -0.902 120.413 121.223 0.154 0.000 2.056 159 L HA -0.181 4.159 4.340 0.001 0.000 0.207 159 L C 2.667 179.594 176.870 0.094 0.000 1.078 159 L CA 0.993 55.943 54.840 0.184 0.000 0.749 159 L CB -0.548 41.620 42.059 0.181 0.000 0.901 159 L HN 0.108 nan 8.230 nan 0.000 0.433 160 R N 0.732 121.214 120.500 -0.031 0.000 2.080 160 R HA -0.155 4.186 4.340 0.001 0.000 0.236 160 R C 2.292 178.530 176.300 -0.104 0.000 1.137 160 R CA 1.831 57.830 56.100 -0.168 0.000 0.943 160 R CB -0.771 29.284 30.300 -0.408 0.000 0.846 160 R HN 0.319 nan 8.270 nan 0.000 0.431 161 A N 0.743 123.545 122.820 -0.031 0.000 1.917 161 A HA -0.251 4.070 4.320 0.001 0.000 0.219 161 A C 2.147 179.720 177.584 -0.018 0.000 1.182 161 A CA 1.976 54.007 52.037 -0.011 0.000 0.633 161 A CB -0.670 18.351 19.000 0.035 0.000 0.819 161 A HN 0.446 nan 8.150 nan 0.000 0.448 162 K N -0.365 120.034 120.400 -0.001 0.000 2.057 162 K HA -0.206 4.115 4.320 0.001 0.000 0.207 162 K C 1.941 178.578 176.600 0.061 0.000 1.049 162 K CA 1.755 58.011 56.287 -0.051 0.000 0.931 162 K CB -0.166 32.236 32.500 -0.163 0.000 0.714 162 K HN 0.649 nan 8.250 nan 0.000 0.440 163 E N 0.641 120.923 120.200 0.136 0.000 2.017 163 E HA -0.174 4.177 4.350 0.001 0.000 0.193 163 E C 2.103 178.689 176.600 -0.022 0.000 0.997 163 E CA 1.452 57.898 56.400 0.077 0.000 0.804 163 E CB -0.108 29.546 29.700 -0.076 0.000 0.757 163 E HN 0.220 nan 8.360 nan 0.000 0.448 164 L N 0.897 122.070 121.223 -0.084 0.000 1.991 164 L HA -0.300 4.041 4.340 0.001 0.000 0.221 164 L C 2.572 179.454 176.870 0.020 0.000 1.079 164 L CA 1.361 56.155 54.840 -0.078 0.000 0.778 164 L CB -0.726 41.275 42.059 -0.097 0.000 0.893 164 L HN 0.252 nan 8.230 nan 0.000 0.437 165 I N 0.011 120.581 120.570 -0.001 0.000 2.118 165 I HA -0.352 3.819 4.170 0.001 0.000 0.241 165 I C 2.824 178.923 176.117 -0.029 0.000 1.070 165 I CA 2.022 63.311 61.300 -0.019 0.000 1.327 165 I CB -0.479 37.482 38.000 -0.064 0.000 1.034 165 I HN 0.446 nan 8.210 nan 0.000 0.405 166 S N 0.208 115.892 115.700 -0.027 0.000 2.428 166 S HA -0.184 4.287 4.470 0.001 0.000 0.230 166 S C 1.682 176.280 174.600 -0.004 0.000 1.014 166 S CA 0.639 58.826 58.200 -0.022 0.000 0.957 166 S CB -0.409 62.806 63.200 0.025 0.000 0.784 166 S HN 0.535 nan 8.310 nan 0.000 0.499 167 Q N 0.833 120.635 119.800 0.004 0.000 2.322 167 Q HA 0.337 4.678 4.340 0.001 0.000 0.203 167 Q C 1.121 177.136 176.000 0.025 0.000 0.923 167 Q CA 0.183 55.988 55.803 0.003 0.000 0.949 167 Q CB -0.108 28.620 28.738 -0.016 0.000 1.039 167 Q HN 0.765 nan 8.270 nan 0.000 0.496 168 G N 0.669 109.480 108.800 0.020 0.000 2.153 168 G HA2 -0.370 3.591 3.960 0.001 0.000 0.252 168 G HA3 -0.370 3.591 3.960 0.001 0.000 0.252 168 G C 0.257 175.171 174.900 0.024 0.000 0.994 168 G CA 0.491 45.596 45.100 0.008 0.000 0.698 168 G HN 0.569 nan 8.290 nan 0.000 0.521 169 Y N 0.672 120.924 120.300 -0.080 0.000 2.509 169 Y HA 0.193 4.743 4.550 0.002 0.000 0.293 169 Y C 2.397 178.235 175.900 -0.102 0.000 1.133 169 Y CA 1.797 59.835 58.100 -0.104 0.000 1.283 169 Y CB 0.136 38.523 38.460 -0.121 0.000 1.001 169 Y HN 0.623 nan 8.280 nan 0.000 0.555 170 I N -3.333 117.224 120.570 -0.022 0.000 4.082 170 I HA 0.529 4.700 4.170 0.001 0.000 0.337 170 I C 1.063 177.147 176.117 -0.055 0.000 1.352 170 I CA 0.399 61.663 61.300 -0.060 0.000 1.097 170 I CB -0.024 37.990 38.000 0.023 0.000 1.048 170 I HN 0.159 nan 8.210 nan 0.000 0.393 171 G N 2.046 110.813 108.800 -0.055 0.000 2.542 171 G HA2 -0.224 3.737 3.960 0.001 0.000 0.235 171 G HA3 -0.224 3.737 3.960 0.001 0.000 0.235 171 G C -1.043 173.839 174.900 -0.030 0.000 1.286 171 G CA 0.070 45.144 45.100 -0.043 0.000 0.904 171 G HN 0.402 nan 8.290 nan 0.000 0.577 172 D N 0.523 120.908 120.400 -0.024 0.000 2.304 172 D HA 0.510 5.151 4.640 0.001 0.000 0.247 172 D C 0.778 177.070 176.300 -0.013 0.000 1.089 172 D CA -0.093 53.893 54.000 -0.024 0.000 0.910 172 D CB 0.953 41.740 40.800 -0.021 0.000 1.199 172 D HN 0.531 nan 8.370 nan 0.000 0.426 173 I N 2.574 123.131 120.570 -0.021 0.000 2.379 173 I HA 0.011 4.181 4.170 0.001 0.000 0.290 173 I C 1.825 177.950 176.117 0.013 0.000 1.063 173 I CA -0.232 61.066 61.300 -0.005 0.000 1.351 173 I CB 0.387 38.368 38.000 -0.031 0.000 1.410 173 I HN 0.316 nan 8.210 nan 0.000 0.505 174 N N 4.550 123.276 118.700 0.044 0.000 2.251 174 N HA -0.065 4.676 4.740 0.001 0.000 0.181 174 N C 0.177 175.724 175.510 0.062 0.000 1.019 174 N CA 0.870 53.946 53.050 0.044 0.000 0.862 174 N CB 0.541 39.055 38.487 0.044 0.000 0.992 174 N HN 0.754 nan 8.380 nan 0.000 0.429 175 S N -0.858 114.912 115.700 0.117 0.000 2.595 175 S HA 0.568 5.039 4.470 0.001 0.000 0.270 175 S C -1.118 173.601 174.600 0.198 0.000 1.145 175 S CA -0.972 57.313 58.200 0.142 0.000 0.825 175 S CB 1.503 64.779 63.200 0.127 0.000 1.107 175 S HN 0.081 nan 8.310 nan 0.000 0.461 176 I N 0.807 121.474 120.570 0.161 0.000 2.619 176 I HA 0.570 4.741 4.170 0.001 0.000 0.292 176 I C -1.065 175.138 176.117 0.143 0.000 1.100 176 I CA -0.575 60.796 61.300 0.118 0.000 1.043 176 I CB 2.377 40.428 38.000 0.085 0.000 1.239 176 I HN 0.680 nan 8.210 nan 0.000 0.420 177 E N 5.787 126.051 120.200 0.107 0.000 2.238 177 E HA 0.709 5.060 4.350 0.001 0.000 0.267 177 E C -1.213 175.421 176.600 0.057 0.000 0.887 177 E CA -0.499 55.964 56.400 0.104 0.000 0.769 177 E CB 3.021 32.793 29.700 0.120 0.000 1.187 177 E HN 0.369 nan 8.360 nan 0.000 0.416 178 I N 1.487 122.083 120.570 0.043 0.000 2.569 178 I HA 0.679 4.850 4.170 0.001 0.000 0.290 178 I C -1.073 174.933 176.117 -0.186 0.000 1.088 178 I CA -1.038 60.240 61.300 -0.037 0.000 1.047 178 I CB 2.010 40.029 38.000 0.031 0.000 1.237 178 I HN 0.533 nan 8.210 nan 0.000 0.421 179 A N 4.203 126.877 122.820 -0.243 0.000 2.359 179 A HA 0.895 5.216 4.320 0.001 0.000 0.303 179 A C -0.416 176.929 177.584 -0.399 0.000 1.066 179 A CA -0.500 51.338 52.037 -0.333 0.000 0.730 179 A CB 1.660 20.569 19.000 -0.151 0.000 1.211 179 A HN 0.862 nan 8.150 nan 0.000 0.439 180 G N 1.317 109.736 108.800 -0.634 0.000 2.571 180 G HA2 0.581 4.542 3.960 0.001 0.000 0.304 180 G HA3 0.581 4.542 3.960 0.001 0.000 0.304 180 G C -1.147 173.730 174.900 -0.039 0.000 1.314 180 G CA -0.683 44.250 45.100 -0.278 0.000 0.975 180 G HN 0.683 nan 8.290 nan 0.000 0.485 181 N N -0.425 118.307 118.700 0.052 0.000 2.370 181 N HA 0.668 5.409 4.740 0.001 0.000 0.303 181 N C -0.639 174.930 175.510 0.098 0.000 1.103 181 N CA -0.564 52.523 53.050 0.062 0.000 0.848 181 N CB 2.606 41.095 38.487 0.004 0.000 1.235 181 N HN 0.708 nan 8.380 nan 0.000 0.496 182 G N -0.013 108.846 108.800 0.099 0.000 2.618 182 G HA2 0.558 4.519 3.960 0.001 0.000 0.280 182 G HA3 0.558 4.519 3.960 0.001 0.000 0.280 182 G C 0.127 175.073 174.900 0.076 0.000 1.458 182 G CA -0.015 45.152 45.100 0.112 0.000 1.224 182 G HN 0.806 nan 8.290 nan 0.000 0.576 183 G N 0.964 109.678 108.800 -0.143 0.000 2.698 183 G HA2 -0.235 3.726 3.960 0.001 0.000 0.233 183 G HA3 -0.235 3.726 3.960 0.001 0.000 0.233 183 G C -0.020 174.569 174.900 -0.518 0.000 1.352 183 G CA -0.057 44.812 45.100 -0.386 0.000 0.879 183 G HN 0.982 nan 8.290 nan 0.000 0.567 184 W N 0.932 121.969 121.300 -0.438 0.000 1.809 184 W HA 0.610 5.271 4.660 0.001 0.000 0.399 184 W C 0.536 176.939 176.519 -0.193 0.000 0.636 184 W CA -0.609 56.608 57.345 -0.214 0.000 2.178 184 W CB -0.170 29.244 29.460 -0.076 0.000 1.632 184 W HN 0.484 nan 8.180 nan 0.000 0.470 185 Y N -0.170 120.278 120.300 0.247 0.000 2.636 185 Y HA 0.315 4.865 4.550 0.001 0.000 0.260 185 Y C 1.603 177.542 175.900 0.065 0.000 1.177 185 Y CA -0.682 57.526 58.100 0.180 0.000 1.209 185 Y CB 0.173 38.704 38.460 0.119 0.000 1.166 185 Y HN 0.133 nan 8.280 nan 0.000 0.531 186 G N -0.741 108.150 108.800 0.152 0.000 3.022 186 G HA2 0.008 3.969 3.960 0.001 0.000 0.157 186 G HA3 0.008 3.969 3.960 0.001 0.000 0.157 186 G C 0.127 174.965 174.900 -0.103 0.000 1.468 186 G CA -0.229 44.845 45.100 -0.043 0.000 1.058 186 G HN 0.245 nan 8.290 nan 0.000 0.581 187 Y N 0.391 120.775 120.300 0.140 0.000 2.475 187 Y HA 0.240 4.791 4.550 0.001 0.000 0.289 187 Y C 1.212 177.159 175.900 0.079 0.000 1.121 187 Y CA 0.531 58.690 58.100 0.098 0.000 1.257 187 Y CB 0.383 38.889 38.460 0.077 0.000 1.026 187 Y HN 0.239 nan 8.280 nan 0.000 0.555 188 E N 0.177 120.518 120.200 0.233 0.000 2.299 188 E HA 0.501 4.851 4.350 0.001 0.000 0.265 188 E C -0.752 175.878 176.600 0.051 0.000 0.911 188 E CA -1.107 55.367 56.400 0.124 0.000 0.789 188 E CB 2.336 32.118 29.700 0.138 0.000 1.246 188 E HN -0.084 nan 8.360 nan 0.000 0.427 189 R N 2.287 122.677 120.500 -0.183 0.000 2.548 189 R HA 0.345 4.686 4.340 0.001 0.000 0.280 189 R C -2.921 173.067 176.300 -0.520 0.000 1.061 189 R CA -2.119 53.749 56.100 -0.388 0.000 0.915 189 R CB 1.563 31.600 30.300 -0.437 0.000 1.210 189 R HN 0.257 nan 8.270 nan 0.000 0.442 190 P HA -0.098 nan 4.420 nan 0.000 0.264 190 P C 0.650 177.760 177.300 -0.317 0.000 1.183 190 P CA 0.039 62.795 63.100 -0.574 0.000 0.763 190 P CB 0.880 32.206 31.700 -0.625 0.000 0.807 191 V N 4.241 124.020 119.914 -0.225 0.000 2.515 191 V HA -0.129 3.992 4.120 0.001 0.000 0.250 191 V C 0.789 176.820 176.094 -0.105 0.000 1.058 191 V CA 1.679 63.891 62.300 -0.147 0.000 1.064 191 V CB -0.497 31.260 31.823 -0.109 0.000 0.675 191 V HN 0.410 nan 8.190 nan 0.000 0.461 192 K N 1.452 121.793 120.400 -0.099 0.000 2.184 192 K HA 0.429 4.750 4.320 0.001 0.000 0.259 192 K C -0.592 175.978 176.600 -0.049 0.000 1.119 192 K CA 0.208 56.462 56.287 -0.055 0.000 0.991 192 K CB 0.756 33.233 32.500 -0.038 0.000 1.522 192 K HN 0.302 nan 8.250 nan 0.000 0.405 193 S N 2.626 118.311 115.700 -0.025 0.000 2.592 193 S HA 0.311 4.782 4.470 0.001 0.000 0.275 193 S C -2.767 171.874 174.600 0.068 0.000 1.169 193 S CA -1.304 56.908 58.200 0.020 0.000 0.958 193 S CB 1.046 64.251 63.200 0.008 0.000 1.095 193 S HN 0.247 nan 8.310 nan 0.000 0.471 194 P HA 0.158 nan 4.420 nan 0.000 0.261 194 P C 0.498 177.828 177.300 0.048 0.000 1.173 194 P CA -0.033 63.069 63.100 0.003 0.000 0.760 194 P CB 0.435 31.953 31.700 -0.304 0.000 0.783 195 K N 2.093 122.580 120.400 0.144 0.000 2.097 195 K HA -0.158 4.163 4.320 0.001 0.000 0.205 195 K C 1.953 178.667 176.600 0.190 0.000 1.050 195 K CA 1.562 57.965 56.287 0.194 0.000 0.938 195 K CB -0.387 32.205 32.500 0.154 0.000 0.718 195 K HN 0.633 nan 8.250 nan 0.000 0.442 196 Y N 0.634 120.989 120.300 0.092 0.000 2.224 196 Y HA -0.145 4.406 4.550 0.002 0.000 0.289 196 Y C 1.840 177.737 175.900 -0.005 0.000 1.146 196 Y CA 0.864 58.987 58.100 0.039 0.000 1.182 196 Y CB -1.137 37.327 38.460 0.006 0.000 0.983 196 Y HN 0.035 nan 8.280 nan 0.000 0.524 197 I N -1.733 118.483 120.570 -0.590 0.000 3.241 197 I HA -0.133 4.038 4.170 0.001 0.000 0.280 197 I C 0.431 176.257 176.117 -0.484 0.000 1.320 197 I CA 1.248 62.219 61.300 -0.548 0.000 1.413 197 I CB -0.599 36.949 38.000 -0.754 0.000 1.060 197 I HN 0.227 nan 8.210 nan 0.000 0.500 198 Y N 0.181 120.503 120.300 0.037 0.000 2.500 198 Y HA 0.403 4.954 4.550 0.002 0.000 0.246 198 Y C 0.665 176.604 175.900 0.065 0.000 1.146 198 Y CA -0.527 57.635 58.100 0.103 0.000 1.230 198 Y CB 0.406 38.920 38.460 0.090 0.000 1.214 198 Y HN 0.116 nan 8.280 nan 0.000 0.526 199 E N 1.740 122.024 120.200 0.140 0.000 2.156 199 E HA 0.179 4.530 4.350 0.001 0.000 0.279 199 E C -0.374 176.249 176.600 0.037 0.000 0.965 199 E CA -0.592 55.863 56.400 0.092 0.000 0.789 199 E CB 2.230 31.987 29.700 0.094 0.000 1.098 199 E HN 0.263 nan 8.360 nan 0.000 0.397 200 I N 1.238 121.814 120.570 0.010 0.000 2.752 200 I HA 0.064 4.234 4.170 0.001 0.000 0.287 200 I C 1.003 177.084 176.117 -0.060 0.000 1.188 200 I CA 1.424 62.700 61.300 -0.040 0.000 1.427 200 I CB 0.279 38.245 38.000 -0.058 0.000 1.365 200 I HN 0.797 nan 8.210 nan 0.000 0.585 201 G N 5.228 113.970 108.800 -0.097 0.000 2.159 201 G HA2 -0.246 3.715 3.960 0.001 0.000 0.227 201 G HA3 -0.246 3.715 3.960 0.001 0.000 0.227 201 G C 0.363 175.216 174.900 -0.078 0.000 0.986 201 G CA 0.167 45.203 45.100 -0.107 0.000 0.651 201 G HN 0.688 nan 8.290 nan 0.000 0.523 202 N N 0.578 119.250 118.700 -0.047 0.000 2.214 202 N HA 0.351 5.092 4.740 0.001 0.000 0.214 202 N C 1.709 177.194 175.510 -0.042 0.000 1.132 202 N CA 1.148 54.190 53.050 -0.013 0.000 0.856 202 N CB 0.424 38.964 38.487 0.088 0.000 1.020 202 N HN 1.420 nan 8.380 nan 0.000 0.509 203 G N 0.008 108.755 108.800 -0.088 0.000 2.162 203 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 203 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 203 G C -0.220 174.600 174.900 -0.134 0.000 0.976 203 G CA 0.367 45.387 45.100 -0.134 0.000 0.655 203 G HN 0.201 nan 8.290 nan 0.000 0.533 204 V N 1.330 121.195 119.914 -0.081 0.000 2.482 204 V HA 0.688 4.809 4.120 0.001 0.000 0.295 204 V C -0.356 175.713 176.094 -0.041 0.000 1.026 204 V CA 0.053 62.320 62.300 -0.056 0.000 0.856 204 V CB 1.732 33.520 31.823 -0.058 0.000 1.001 204 V HN 0.785 nan 8.190 nan 0.000 0.424 205 D N 3.080 123.454 120.400 -0.043 0.000 2.764 205 D HA 0.247 4.888 4.640 0.001 0.000 0.293 205 D C 0.412 176.586 176.300 -0.209 0.000 1.287 205 D CA -0.849 53.000 54.000 -0.251 0.000 0.768 205 D CB 1.192 41.857 40.800 -0.224 0.000 1.288 205 D HN 0.183 nan 8.370 nan 0.000 0.426 206 L N 0.569 121.517 121.223 -0.458 0.000 2.021 206 L HA -0.114 4.227 4.340 0.001 0.000 0.215 206 L C 1.744 178.524 176.870 -0.150 0.000 1.074 206 L CA 1.950 56.661 54.840 -0.214 0.000 0.760 206 L CB -0.508 41.407 42.059 -0.240 0.000 0.889 206 L HN 0.583 nan 8.230 nan 0.000 0.433 207 V N -1.497 118.320 119.914 -0.162 0.000 2.255 207 V HA -0.246 3.875 4.120 0.001 0.000 0.243 207 V C 2.377 178.515 176.094 0.072 0.000 1.038 207 V CA 2.166 64.359 62.300 -0.179 0.000 1.008 207 V CB -1.074 30.567 31.823 -0.304 0.000 0.645 207 V HN 0.497 nan 8.190 nan 0.000 0.449 208 T N -0.219 114.398 114.554 0.106 0.000 2.788 208 T HA -0.144 4.207 4.350 0.001 0.000 0.268 208 T C 1.762 176.623 174.700 0.269 0.000 1.044 208 T CA 2.075 64.275 62.100 0.166 0.000 1.139 208 T CB -0.195 68.701 68.868 0.047 0.000 0.867 208 T HN 0.601 nan 8.240 nan 0.000 0.454 209 T N 1.160 115.829 114.554 0.192 0.000 3.252 209 T HA 0.021 4.372 4.350 0.001 0.000 0.233 209 T C 2.369 177.211 174.700 0.237 0.000 0.975 209 T CA 0.886 63.160 62.100 0.290 0.000 1.318 209 T CB -0.816 68.174 68.868 0.204 0.000 1.014 209 T HN 0.241 nan 8.240 nan 0.000 0.418 210 T N 2.510 117.138 114.554 0.123 0.000 2.652 210 T HA -0.089 4.262 4.350 0.001 0.000 0.267 210 T C 1.655 176.287 174.700 -0.114 0.000 1.039 210 T CA 1.520 63.651 62.100 0.051 0.000 1.153 210 T CB -0.584 68.316 68.868 0.053 0.000 0.863 210 T HN 0.326 nan 8.240 nan 0.000 0.428 211 F N 1.957 121.606 119.950 -0.502 0.000 2.206 211 F HA 0.165 4.693 4.527 0.001 0.000 0.298 211 F C 2.354 177.918 175.800 -0.393 0.000 1.090 211 F CA 1.002 58.528 58.000 -0.790 0.000 1.323 211 F CB -0.807 37.603 39.000 -0.984 0.000 1.028 211 F HN 0.155 nan 8.300 nan 0.000 0.492 212 G N 0.253 108.935 108.800 -0.196 0.000 2.514 212 G HA2 -0.320 3.641 3.960 0.001 0.000 0.217 212 G HA3 -0.320 3.641 3.960 0.001 0.000 0.217 212 G C 1.638 176.232 174.900 -0.511 0.000 1.198 212 G CA 1.297 46.210 45.100 -0.311 0.000 0.780 212 G HN 0.473 nan 8.290 nan 0.000 0.565 213 H N 0.214 119.073 119.070 -0.352 0.000 2.352 213 H HA -0.069 4.488 4.556 0.001 0.000 0.299 213 H C 2.930 178.098 175.328 -0.267 0.000 1.097 213 H CA 1.832 57.682 56.048 -0.331 0.000 1.311 213 H CB -0.362 29.293 29.762 -0.179 0.000 1.377 213 H HN 0.305 nan 8.280 nan 0.000 0.504 214 T N 0.892 115.365 114.554 -0.134 0.000 2.770 214 T HA -0.080 4.271 4.350 0.001 0.000 0.263 214 T C 2.159 176.747 174.700 -0.185 0.000 1.039 214 T CA 0.727 62.775 62.100 -0.087 0.000 1.142 214 T CB -0.288 68.617 68.868 0.061 0.000 0.868 214 T HN 0.079 nan 8.240 nan 0.000 0.435 215 I N 1.712 121.995 120.570 -0.477 0.000 2.454 215 I HA -0.111 4.060 4.170 0.001 0.000 0.254 215 I C 1.978 177.970 176.117 -0.208 0.000 1.156 215 I CA 1.073 62.101 61.300 -0.455 0.000 1.433 215 I CB -0.298 37.072 38.000 -1.051 0.000 1.082 215 I HN 0.162 nan 8.210 nan 0.000 0.432 216 D N 0.374 120.619 120.400 -0.259 0.000 2.084 216 D HA -0.202 4.438 4.640 0.001 0.000 0.196 216 D C 2.247 178.523 176.300 -0.039 0.000 0.985 216 D CA 2.013 55.919 54.000 -0.156 0.000 0.826 216 D CB -0.257 40.367 40.800 -0.294 0.000 0.978 216 D HN 0.504 nan 8.370 nan 0.000 0.456 217 I N -1.314 119.231 120.570 -0.042 0.000 2.361 217 I HA -0.119 4.051 4.170 0.001 0.000 0.251 217 I C 2.197 178.354 176.117 0.067 0.000 1.133 217 I CA 0.762 62.092 61.300 0.050 0.000 1.413 217 I CB -0.450 37.580 38.000 0.049 0.000 1.073 217 I HN 0.085 nan 8.210 nan 0.000 0.424 218 L N 1.544 122.777 121.223 0.017 0.000 1.994 218 L HA -0.230 4.111 4.340 0.001 0.000 0.208 218 L C 2.707 179.546 176.870 -0.052 0.000 1.071 218 L CA 1.976 56.818 54.840 0.002 0.000 0.745 218 L CB -0.846 41.236 42.059 0.039 0.000 0.892 218 L HN 0.286 nan 8.230 nan 0.000 0.431 219 Q N -1.897 117.889 119.800 -0.024 0.000 2.135 219 Q HA -0.273 4.068 4.340 0.001 0.000 0.204 219 Q C 2.146 178.059 176.000 -0.146 0.000 0.981 219 Q CA 2.139 57.880 55.803 -0.103 0.000 0.856 219 Q CB -0.415 28.368 28.738 0.075 0.000 0.902 219 Q HN 0.635 nan 8.270 nan 0.000 0.425 220 Y N 0.420 120.659 120.300 -0.102 0.000 2.200 220 Y HA -0.140 4.411 4.550 0.001 0.000 0.290 220 Y C 1.972 177.743 175.900 -0.215 0.000 1.137 220 Y CA 1.393 59.448 58.100 -0.075 0.000 1.163 220 Y CB 0.030 38.471 38.460 -0.032 0.000 0.988 220 Y HN 0.034 nan 8.280 nan 0.000 0.518 221 M N -0.880 118.622 119.600 -0.164 0.000 2.175 221 M HA -0.144 4.337 4.480 0.001 0.000 0.264 221 M C 1.825 177.931 176.300 -0.324 0.000 1.063 221 M CA 2.104 57.263 55.300 -0.235 0.000 1.119 221 M CB -0.333 32.215 32.600 -0.085 0.000 1.377 221 M HN 0.398 nan 8.290 nan 0.000 0.415 222 T N -3.507 110.836 114.554 -0.352 0.000 3.086 222 T HA 0.148 4.499 4.350 0.001 0.000 0.250 222 T C 0.613 174.949 174.700 -0.607 0.000 1.074 222 T CA 0.207 62.077 62.100 -0.383 0.000 0.988 222 T CB -0.213 68.471 68.868 -0.308 0.000 0.988 222 T HN 0.271 nan 8.240 nan 0.000 0.530 223 S N 0.610 115.753 115.700 -0.928 0.000 3.477 223 S HA -0.124 4.347 4.470 0.001 0.000 0.371 223 S C 0.093 173.632 174.600 -1.769 0.000 0.965 223 S CA 0.704 57.869 58.200 -1.725 0.000 1.239 223 S CB -1.988 60.651 63.200 -0.935 0.000 0.918 223 S HN 0.977 nan 8.310 nan 0.000 0.498 224 S N -0.482 114.353 115.700 -1.440 0.000 2.537 224 S HA 0.726 5.197 4.470 0.001 0.000 0.270 224 S C -0.697 173.606 174.600 -0.494 0.000 1.142 224 S CA -0.791 56.957 58.200 -0.754 0.000 0.870 224 S CB 1.033 63.956 63.200 -0.462 0.000 1.112 224 S HN 0.303 nan 8.310 nan 0.000 0.466 225 Y N 1.527 121.842 120.300 0.025 0.000 2.408 225 Y HA 0.579 5.130 4.550 0.001 0.000 0.324 225 Y C 0.185 176.012 175.900 -0.122 0.000 1.302 225 Y CA -0.801 57.315 58.100 0.027 0.000 1.384 225 Y CB 0.579 39.106 38.460 0.113 0.000 1.367 225 Y HN 0.547 nan 8.280 nan 0.000 0.525 226 F N -0.203 119.908 119.950 0.268 0.000 2.371 226 F HA 0.169 4.697 4.527 0.001 0.000 0.329 226 F C 1.272 177.155 175.800 0.137 0.000 1.107 226 F CA 0.165 58.274 58.000 0.182 0.000 1.137 226 F CB 1.356 40.485 39.000 0.216 0.000 1.214 226 F HN 0.551 nan 8.300 nan 0.000 0.536 227 S N 1.125 116.995 115.700 0.283 0.000 2.517 227 S HA 0.337 4.807 4.470 0.001 0.000 0.228 227 S C 0.475 175.174 174.600 0.165 0.000 1.060 227 S CA -0.245 58.064 58.200 0.182 0.000 0.937 227 S CB 0.208 63.481 63.200 0.121 0.000 0.840 227 S HN 0.546 nan 8.310 nan 0.000 0.546 228 R N 0.872 121.472 120.500 0.166 0.000 2.740 228 R HA 0.762 5.103 4.340 0.001 0.000 0.282 228 R C -1.325 175.014 176.300 0.064 0.000 0.969 228 R CA -0.742 55.416 56.100 0.097 0.000 0.918 228 R CB 1.898 32.233 30.300 0.058 0.000 1.175 228 R HN 0.503 nan 8.270 nan 0.000 0.464 229 I N -1.578 118.980 120.570 -0.020 0.000 2.994 229 I HA 0.551 4.722 4.170 0.001 0.000 0.306 229 I C -1.233 174.782 176.117 -0.170 0.000 1.195 229 I CA -0.737 60.456 61.300 -0.179 0.000 1.001 229 I CB 2.579 40.484 38.000 -0.157 0.000 1.244 229 I HN 0.442 nan 8.210 nan 0.000 0.437 230 N N 2.898 121.428 118.700 -0.284 0.000 2.287 230 N HA 0.799 5.540 4.740 0.001 0.000 0.289 230 N C -1.994 173.411 175.510 -0.175 0.000 1.066 230 N CA -0.321 52.627 53.050 -0.170 0.000 0.841 230 N CB 2.676 41.094 38.487 -0.116 0.000 1.599 230 N HN 1.127 nan 8.380 nan 0.000 0.476 231 A N 3.286 126.056 122.820 -0.084 0.000 2.414 231 A HA 0.755 5.076 4.320 0.001 0.000 0.306 231 A C -0.919 176.636 177.584 -0.049 0.000 1.054 231 A CA -0.583 51.428 52.037 -0.043 0.000 0.724 231 A CB 1.221 20.186 19.000 -0.058 0.000 1.267 231 A HN 0.632 nan 8.150 nan 0.000 0.418 232 M N 2.339 121.943 119.600 0.007 0.000 2.253 232 M HA 0.485 4.966 4.480 0.001 0.000 0.314 232 M C -1.140 175.146 176.300 -0.023 0.000 1.019 232 M CA -0.683 54.580 55.300 -0.061 0.000 0.932 232 M CB 2.068 34.672 32.600 0.007 0.000 1.606 232 M HN 0.357 nan 8.290 nan 0.000 0.430 233 V N 3.507 123.282 119.914 -0.232 0.000 2.513 233 V HA 0.598 4.719 4.120 0.001 0.000 0.299 233 V C -0.973 174.983 176.094 -0.231 0.000 1.035 233 V CA -0.538 61.704 62.300 -0.097 0.000 0.889 233 V CB 1.731 33.467 31.823 -0.145 0.000 0.988 233 V HN 0.593 nan 8.190 nan 0.000 0.440 234 F N 2.303 122.269 119.950 0.026 0.000 2.532 234 F HA 0.532 5.060 4.527 0.001 0.000 0.321 234 F C 0.398 176.221 175.800 0.038 0.000 1.089 234 F CA -0.931 57.094 58.000 0.041 0.000 0.926 234 F CB 1.741 40.779 39.000 0.064 0.000 1.168 234 F HN 0.411 nan 8.300 nan 0.000 0.459 235 N N 1.699 120.514 118.700 0.192 0.000 2.757 235 N HA 0.172 4.913 4.740 0.001 0.000 0.296 235 N C -0.030 175.562 175.510 0.137 0.000 1.874 235 N CA -0.077 53.057 53.050 0.139 0.000 0.885 235 N CB -0.258 38.281 38.487 0.088 0.000 1.242 235 N HN 0.422 nan 8.380 nan 0.000 0.488 236 N N 0.248 119.047 118.700 0.166 0.000 2.515 236 N HA 0.113 4.854 4.740 0.001 0.000 0.185 236 N C -0.113 175.461 175.510 0.106 0.000 1.109 236 N CA 0.648 53.780 53.050 0.137 0.000 0.903 236 N CB 0.544 39.111 38.487 0.133 0.000 0.969 236 N HN 0.548 nan 8.380 nan 0.000 0.450 237 I N 0.750 121.366 120.570 0.078 0.000 2.697 237 I HA 0.221 4.392 4.170 0.001 0.000 0.279 237 I C -1.874 174.288 176.117 0.075 0.000 1.171 237 I CA -1.576 59.764 61.300 0.068 0.000 1.135 237 I CB 1.933 39.905 38.000 -0.046 0.000 1.445 237 I HN -0.257 nan 8.210 nan 0.000 0.541 238 P HA -0.020 nan 4.420 nan 0.000 0.222 238 P C 0.052 177.387 177.300 0.059 0.000 1.153 238 P CA 1.190 64.331 63.100 0.068 0.000 0.798 238 P CB 0.329 32.066 31.700 0.060 0.000 0.796 239 E N 0.141 120.379 120.200 0.063 0.000 2.176 239 E HA 0.305 4.656 4.350 0.001 0.000 0.267 239 E C -0.273 176.362 176.600 0.059 0.000 0.893 239 E CA -0.374 56.055 56.400 0.048 0.000 0.761 239 E CB 1.843 31.570 29.700 0.045 0.000 1.133 239 E HN 0.208 nan 8.360 nan 0.000 0.409 240 Q N 1.111 120.925 119.800 0.022 0.000 2.257 240 Q HA 0.285 4.626 4.340 0.001 0.000 0.262 240 Q C -0.436 175.566 176.000 0.003 0.000 0.997 240 Q CA -0.882 54.935 55.803 0.023 0.000 0.873 240 Q CB 1.895 30.608 28.738 -0.042 0.000 1.312 240 Q HN 0.250 nan 8.270 nan 0.000 0.450 241 E N 2.251 122.469 120.200 0.032 0.000 2.152 241 E HA 0.186 4.537 4.350 0.001 0.000 0.285 241 E C -0.457 176.115 176.600 -0.046 0.000 1.043 241 E CA -0.209 56.194 56.400 0.005 0.000 0.839 241 E CB 0.640 30.361 29.700 0.035 0.000 1.069 241 E HN 0.448 nan 8.360 nan 0.000 0.399 242 L N 4.498 125.677 121.223 -0.074 0.000 2.483 242 L HA 0.217 4.558 4.340 0.001 0.000 0.276 242 L C 0.777 177.584 176.870 -0.105 0.000 1.213 242 L CA 0.272 55.044 54.840 -0.114 0.000 0.843 242 L CB 0.080 42.079 42.059 -0.100 0.000 1.107 242 L HN 0.447 nan 8.230 nan 0.000 0.487 243 I N -1.929 118.550 120.570 -0.150 0.000 2.994 243 I HA 0.507 4.678 4.170 0.001 0.000 0.306 243 I C -0.922 175.111 176.117 -0.141 0.000 1.195 243 I CA -1.085 60.138 61.300 -0.130 0.000 1.001 243 I CB 2.088 40.007 38.000 -0.135 0.000 1.244 243 I HN 0.497 nan 8.210 nan 0.000 0.437 244 D N 2.388 122.731 120.400 -0.095 0.000 2.430 244 D HA 0.181 4.822 4.640 0.001 0.000 0.285 244 D C 0.493 176.744 176.300 -0.081 0.000 1.210 244 D CA -0.013 53.939 54.000 -0.080 0.000 1.080 244 D CB 0.288 41.059 40.800 -0.049 0.000 1.134 244 D HN 0.722 nan 8.370 nan 0.000 0.562 245 E N -1.367 118.803 120.200 -0.049 0.000 2.250 245 E HA 0.078 4.428 4.350 0.001 0.000 0.192 245 E C 2.073 178.669 176.600 -0.007 0.000 0.986 245 E CA -0.026 56.356 56.400 -0.029 0.000 0.849 245 E CB 0.112 29.802 29.700 -0.016 0.000 0.797 245 E HN 0.248 nan 8.360 nan 0.000 0.482 246 R N 0.100 120.595 120.500 -0.008 0.000 2.152 246 R HA -0.066 4.275 4.340 0.001 0.000 0.232 246 R C 1.069 177.376 176.300 0.012 0.000 1.117 246 R CA 1.022 57.124 56.100 0.003 0.000 0.981 246 R CB -0.017 30.282 30.300 -0.001 0.000 0.870 246 R HN 0.324 nan 8.270 nan 0.000 0.451 247 G N 0.353 109.154 108.800 0.001 0.000 2.134 247 G HA2 -0.185 3.776 3.960 0.001 0.000 0.209 247 G HA3 -0.185 3.776 3.960 0.001 0.000 0.209 247 G C -0.489 174.416 174.900 0.008 0.000 0.993 247 G CA -0.407 44.703 45.100 0.016 0.000 0.669 247 G HN 0.217 nan 8.290 nan 0.000 0.519 248 N N 0.263 118.958 118.700 -0.009 0.000 2.456 248 N HA 0.474 5.215 4.740 0.001 0.000 0.296 248 N C 0.395 175.892 175.510 -0.021 0.000 1.102 248 N CA -0.538 52.507 53.050 -0.008 0.000 0.924 248 N CB 0.948 39.431 38.487 -0.008 0.000 1.186 248 N HN 0.304 nan 8.380 nan 0.000 0.492 249 R N 1.271 121.762 120.500 -0.015 0.000 2.438 249 R HA 0.228 4.569 4.340 0.001 0.000 0.287 249 R C 0.729 177.014 176.300 -0.025 0.000 1.077 249 R CA -0.113 55.974 56.100 -0.022 0.000 1.034 249 R CB 0.779 31.073 30.300 -0.011 0.000 0.993 249 R HN 0.455 nan 8.270 nan 0.000 0.459 250 L N 2.047 123.250 121.223 -0.033 0.000 2.685 250 L HA 0.192 4.533 4.340 0.001 0.000 0.233 250 L C 1.024 177.879 176.870 -0.025 0.000 1.173 250 L CA -0.010 54.811 54.840 -0.031 0.000 0.961 250 L CB 0.100 42.134 42.059 -0.041 0.000 1.217 250 L HN 1.056 nan 8.230 nan 0.000 0.478 251 G N 0.581 109.369 108.800 -0.020 0.000 2.356 251 G HA2 -0.252 3.709 3.960 0.001 0.000 0.296 251 G HA3 -0.252 3.709 3.960 0.001 0.000 0.296 251 G C 0.066 174.956 174.900 -0.017 0.000 1.022 251 G CA 0.220 45.310 45.100 -0.015 0.000 0.961 251 G HN 0.387 nan 8.290 nan 0.000 0.510 252 Q N -0.924 118.863 119.800 -0.022 0.000 2.331 252 Q HA 0.498 4.839 4.340 0.001 0.000 0.272 252 Q C 0.078 176.062 176.000 -0.026 0.000 1.062 252 Q CA -0.554 55.234 55.803 -0.024 0.000 0.806 252 Q CB 1.711 30.430 28.738 -0.031 0.000 1.312 252 Q HN 0.548 nan 8.270 nan 0.000 0.431 253 R N 0.487 120.975 120.500 -0.020 0.000 2.637 253 R HA 0.751 5.091 4.340 0.001 0.000 0.291 253 R C -0.468 175.817 176.300 -0.025 0.000 0.963 253 R CA -0.761 55.328 56.100 -0.017 0.000 0.901 253 R CB 1.831 32.132 30.300 0.001 0.000 1.160 253 R HN 0.425 nan 8.270 nan 0.000 0.457 254 V N -0.049 119.843 119.914 -0.037 0.000 2.789 254 V HA 0.595 4.715 4.120 0.001 0.000 0.311 254 V C -2.707 173.370 176.094 -0.029 0.000 1.073 254 V CA -3.027 59.246 62.300 -0.044 0.000 0.921 254 V CB 1.961 33.730 31.823 -0.090 0.000 1.009 254 V HN 0.591 nan 8.190 nan 0.000 0.426 255 P HA 0.387 nan 4.420 nan 0.000 0.275 255 P C -1.149 176.171 177.300 0.032 0.000 1.228 255 P CA -0.221 62.891 63.100 0.019 0.000 0.786 255 P CB 0.546 32.263 31.700 0.028 0.000 0.927 256 K N 0.822 121.259 120.400 0.060 0.000 2.601 256 K HA 0.347 4.668 4.320 0.001 0.000 0.249 256 K C 0.224 176.889 176.600 0.109 0.000 0.966 256 K CA -0.434 55.922 56.287 0.115 0.000 0.827 256 K CB 0.910 33.487 32.500 0.129 0.000 1.178 256 K HN 0.434 nan 8.250 nan 0.000 0.437 257 T N -0.382 114.237 114.554 0.109 0.000 3.044 257 T HA 0.087 4.438 4.350 0.001 0.000 0.250 257 T C 0.971 175.706 174.700 0.059 0.000 1.081 257 T CA 0.353 62.495 62.100 0.071 0.000 1.040 257 T CB -0.318 68.579 68.868 0.049 0.000 0.962 257 T HN 0.310 nan 8.240 nan 0.000 0.506 258 V N -0.169 119.788 119.914 0.072 0.000 3.003 258 V HA 0.532 4.653 4.120 0.001 0.000 0.305 258 V C -2.816 173.271 176.094 -0.012 0.000 1.078 258 V CA -2.539 59.758 62.300 -0.005 0.000 1.083 258 V CB 0.200 31.966 31.823 -0.094 0.000 1.039 258 V HN 0.002 nan 8.190 nan 0.000 0.481 259 P HA 0.312 nan 4.420 nan 0.000 0.275 259 P C -0.719 176.569 177.300 -0.019 0.000 1.228 259 P CA -0.087 63.009 63.100 -0.007 0.000 0.786 259 P CB 0.508 32.202 31.700 -0.010 0.000 0.927 260 D N -1.868 118.583 120.400 0.085 0.000 2.417 260 D HA 0.061 4.701 4.640 0.001 0.000 0.207 260 D C 0.220 176.602 176.300 0.137 0.000 1.075 260 D CA 0.473 54.534 54.000 0.101 0.000 0.851 260 D CB 0.057 40.893 40.800 0.061 0.000 0.976 260 D HN 0.334 nan 8.370 nan 0.000 0.505 261 H N -0.293 118.819 119.070 0.070 0.000 3.046 261 H HA 0.503 5.060 4.556 0.001 0.000 0.363 261 H C -2.069 173.354 175.328 0.159 0.000 1.203 261 H CA -1.009 55.064 56.048 0.042 0.000 1.169 261 H CB 2.350 32.005 29.762 -0.179 0.000 1.851 261 H HN 0.043 nan 8.280 nan 0.000 0.546 262 L N 5.008 126.233 121.223 0.004 0.000 2.406 262 L HA 0.456 4.797 4.340 0.001 0.000 0.272 262 L C -1.725 175.287 176.870 0.236 0.000 0.980 262 L CA -0.406 54.513 54.840 0.130 0.000 0.831 262 L CB 1.232 43.229 42.059 -0.105 0.000 1.253 262 L HN 0.469 nan 8.230 nan 0.000 0.406 263 L N 5.463 126.899 121.223 0.355 0.000 2.295 263 L HA 0.557 4.898 4.340 0.001 0.000 0.285 263 L C -1.125 175.895 176.870 0.250 0.000 1.035 263 L CA -0.445 54.578 54.840 0.306 0.000 0.806 263 L CB 1.527 43.775 42.059 0.315 0.000 1.214 263 L HN 0.690 nan 8.230 nan 0.000 0.426 264 F N 3.871 123.872 119.950 0.085 0.000 2.574 264 F HA 0.446 4.974 4.527 0.002 0.000 0.313 264 F C -0.982 174.865 175.800 0.079 0.000 1.130 264 F CA -0.310 57.712 58.000 0.037 0.000 0.936 264 F CB 1.567 40.587 39.000 0.034 0.000 1.219 264 F HN 0.527 nan 8.300 nan 0.000 0.445 265 Q N 4.794 124.198 119.800 -0.660 0.000 2.421 265 Q HA 0.918 5.259 4.340 0.001 0.000 0.280 265 Q C -1.292 174.251 176.000 -0.762 0.000 1.085 265 Q CA -1.195 54.301 55.803 -0.512 0.000 0.807 265 Q CB 2.978 31.610 28.738 -0.175 0.000 1.405 265 Q HN 0.972 nan 8.270 nan 0.000 0.419 266 G N 0.446 109.036 108.800 -0.350 0.000 2.554 266 G HA2 0.641 4.601 3.960 0.001 0.000 0.306 266 G HA3 0.641 4.601 3.960 0.001 0.000 0.306 266 G C -1.413 173.612 174.900 0.209 0.000 1.320 266 G CA -0.275 44.758 45.100 -0.111 0.000 0.800 266 G HN 0.843 nan 8.290 nan 0.000 0.481 267 T N -1.127 113.631 114.554 0.340 0.000 2.886 267 T HA 0.690 5.040 4.350 0.001 0.000 0.292 267 T C -0.281 174.517 174.700 0.164 0.000 1.012 267 T CA -0.663 61.566 62.100 0.215 0.000 0.982 267 T CB 1.683 70.620 68.868 0.114 0.000 1.018 267 T HN 0.493 nan 8.240 nan 0.000 0.451 268 L N 3.374 124.562 121.223 -0.057 0.000 2.371 268 L HA 0.319 4.659 4.340 0.001 0.000 0.272 268 L C 1.667 178.485 176.870 -0.087 0.000 1.124 268 L CA -0.847 53.850 54.840 -0.237 0.000 0.816 268 L CB 0.730 42.608 42.059 -0.301 0.000 1.129 268 L HN 0.689 nan 8.230 nan 0.000 0.448 269 L N 1.711 122.898 121.223 -0.059 0.000 1.970 269 L HA -0.189 4.152 4.340 0.001 0.000 0.212 269 L C 0.726 177.580 176.870 -0.026 0.000 1.071 269 L CA 1.217 56.059 54.840 0.003 0.000 0.751 269 L CB -0.304 41.789 42.059 0.057 0.000 0.889 269 L HN 0.686 nan 8.230 nan 0.000 0.432 270 N N 0.915 119.570 118.700 -0.075 0.000 2.406 270 N HA 0.184 4.925 4.740 0.001 0.000 0.274 270 N C 0.836 176.300 175.510 -0.077 0.000 1.249 270 N CA 1.071 54.071 53.050 -0.083 0.000 0.951 270 N CB 0.422 38.825 38.487 -0.140 0.000 1.241 270 N HN 0.442 nan 8.380 nan 0.000 0.485 271 G N 2.523 111.297 108.800 -0.044 0.000 2.175 271 G HA2 -0.370 3.591 3.960 0.001 0.000 0.244 271 G HA3 -0.370 3.591 3.960 0.001 0.000 0.244 271 G C 0.506 175.394 174.900 -0.020 0.000 0.982 271 G CA 0.119 45.199 45.100 -0.034 0.000 0.641 271 G HN 0.752 nan 8.290 nan 0.000 0.527 272 N N -1.406 117.284 118.700 -0.016 0.000 2.727 272 N HA -0.170 4.571 4.740 0.001 0.000 0.249 272 N C 0.315 175.828 175.510 0.005 0.000 1.048 272 N CA 1.044 54.095 53.050 0.003 0.000 0.714 272 N CB -1.216 37.279 38.487 0.013 0.000 0.959 272 N HN 1.123 nan 8.380 nan 0.000 0.544 273 V N 0.895 120.802 119.914 -0.012 0.000 2.521 273 V HA 0.224 4.345 4.120 0.001 0.000 0.286 273 V C -1.675 174.443 176.094 0.040 0.000 1.034 273 V CA -0.836 61.466 62.300 0.002 0.000 1.045 273 V CB 0.902 32.709 31.823 -0.026 0.000 0.974 273 V HN 0.220 nan 8.190 nan 0.000 0.480 274 P HA 0.263 nan 4.420 nan 0.000 0.276 274 P C -0.907 176.464 177.300 0.118 0.000 1.235 274 P CA -0.032 63.115 63.100 0.079 0.000 0.772 274 P CB 0.747 32.482 31.700 0.057 0.000 0.871 275 V N 2.750 122.763 119.914 0.164 0.000 2.482 275 V HA 0.377 4.498 4.120 0.001 0.000 0.295 275 V C -0.018 176.201 176.094 0.208 0.000 1.026 275 V CA -0.406 62.039 62.300 0.241 0.000 0.856 275 V CB 1.690 33.785 31.823 0.452 0.000 1.001 275 V HN 0.458 nan 8.190 nan 0.000 0.424 276 S N 3.662 119.474 115.700 0.186 0.000 2.451 276 S HA 0.675 5.146 4.470 0.001 0.000 0.301 276 S C -0.756 173.968 174.600 0.207 0.000 1.116 276 S CA -0.299 57.996 58.200 0.159 0.000 1.093 276 S CB 1.029 64.292 63.200 0.104 0.000 1.017 276 S HN 0.880 nan 8.310 nan 0.000 0.482 277 C N 3.615 123.070 119.300 0.259 0.000 2.535 277 C HA 0.820 5.281 4.460 0.001 0.000 0.319 277 C C -0.404 174.700 174.990 0.190 0.000 1.171 277 C CA -0.350 58.838 59.018 0.283 0.000 1.394 277 C CB 1.108 29.236 27.740 0.647 0.000 1.990 277 C HN 0.820 nan 8.230 nan 0.000 0.466 278 S N 3.722 119.399 115.700 -0.038 0.000 2.614 278 S HA 0.837 5.308 4.470 0.001 0.000 0.288 278 S C -1.488 172.878 174.600 -0.390 0.000 1.137 278 S CA -0.268 57.909 58.200 -0.040 0.000 0.992 278 S CB 0.522 63.752 63.200 0.050 0.000 1.026 278 S HN 0.534 nan 8.310 nan 0.000 0.486 279 F N 3.318 123.100 119.950 -0.279 0.000 2.493 279 F HA 0.559 5.087 4.527 0.002 0.000 0.329 279 F C 0.201 175.604 175.800 -0.662 0.000 1.126 279 F CA -0.681 57.133 58.000 -0.311 0.000 0.937 279 F CB 1.927 40.842 39.000 -0.143 0.000 1.146 279 F HN 0.447 nan 8.300 nan 0.000 0.442 280 K N 0.994 121.284 120.400 -0.184 0.000 2.281 280 K HA 0.638 4.959 4.320 0.001 0.000 0.242 280 K C 0.831 177.457 176.600 0.044 0.000 0.971 280 K CA -0.566 55.663 56.287 -0.096 0.000 0.834 280 K CB 1.930 34.458 32.500 0.047 0.000 1.181 280 K HN 0.736 nan 8.250 nan 0.000 0.435 281 G N 1.161 110.009 108.800 0.080 0.000 2.623 281 G HA2 0.053 4.013 3.960 0.001 0.000 0.214 281 G HA3 0.053 4.013 3.960 0.001 0.000 0.214 281 G C 0.707 175.653 174.900 0.078 0.000 1.138 281 G CA 0.364 45.546 45.100 0.137 0.000 0.794 281 G HN 0.751 nan 8.290 nan 0.000 0.535 282 G N -0.307 108.518 108.800 0.042 0.000 2.277 282 G HA2 0.331 4.291 3.960 0.001 0.000 0.379 282 G HA3 0.331 4.291 3.960 0.001 0.000 0.379 282 G C 0.162 175.017 174.900 -0.074 0.000 1.354 282 G CA 0.165 45.277 45.100 0.020 0.000 1.158 282 G HN 0.270 nan 8.290 nan 0.000 0.629 291 N N 1.209 119.901 118.700 -0.013 0.000 2.212 291 N HA -0.251 4.490 4.740 0.001 0.000 0.181 291 N C 0.132 175.639 175.510 -0.005 0.000 0.861 291 N CA 2.058 55.102 53.050 -0.010 0.000 0.898 291 N CB -0.100 38.381 38.487 -0.010 0.000 1.038 291 N HN 0.518 nan 8.380 nan 0.000 0.875 292 L N -0.794 120.424 121.223 -0.008 0.000 2.526 292 L HA 0.513 4.854 4.340 0.001 0.000 0.263 292 L C -1.736 175.125 176.870 -0.015 0.000 0.943 292 L CA -0.577 54.257 54.840 -0.010 0.000 0.859 292 L CB 2.176 44.246 42.059 0.018 0.000 1.313 292 L HN -0.180 nan 8.230 nan 0.000 0.406 293 V N 6.097 125.993 119.914 -0.030 0.000 2.569 293 V HA 0.547 4.668 4.120 0.001 0.000 0.301 293 V C -0.442 175.642 176.094 -0.016 0.000 1.044 293 V CA -0.398 61.894 62.300 -0.014 0.000 0.874 293 V CB 1.908 33.726 31.823 -0.009 0.000 1.002 293 V HN 0.598 nan 8.190 nan 0.000 0.424 294 I N 3.553 124.125 120.570 0.002 0.000 2.382 294 I HA 0.432 4.603 4.170 0.001 0.000 0.285 294 I C -0.908 175.199 176.117 -0.017 0.000 1.007 294 I CA -0.279 61.022 61.300 0.002 0.000 1.142 294 I CB 1.701 39.712 38.000 0.018 0.000 1.289 294 I HN 0.484 nan 8.210 nan 0.000 0.453 295 D N 7.774 128.142 120.400 -0.054 0.000 2.392 295 D HA 0.473 5.114 4.640 0.001 0.000 0.228 295 D C -0.525 175.576 176.300 -0.332 0.000 1.074 295 D CA -0.209 53.687 54.000 -0.174 0.000 0.838 295 D CB 1.359 42.069 40.800 -0.151 0.000 1.067 295 D HN 0.334 nan 8.370 nan 0.000 0.511 296 I N 4.502 124.892 120.570 -0.299 0.000 2.328 296 I HA 0.143 4.314 4.170 0.001 0.000 0.287 296 I C -0.014 175.934 176.117 -0.283 0.000 1.012 296 I CA -0.719 60.436 61.300 -0.241 0.000 1.195 296 I CB 1.000 38.948 38.000 -0.087 0.000 1.350 296 I HN 0.208 nan 8.210 nan 0.000 0.464 297 H N 5.634 124.724 119.070 0.034 0.000 2.640 297 H HA 0.402 4.959 4.556 0.001 0.000 0.297 297 H C 0.342 175.679 175.328 0.015 0.000 1.073 297 H CA -0.352 55.713 56.048 0.028 0.000 1.305 297 H CB 1.360 31.131 29.762 0.015 0.000 1.404 297 H HN 0.747 nan 8.280 nan 0.000 0.459 298 G N 1.030 109.895 108.800 0.108 0.000 2.521 298 G HA2 0.199 4.159 3.960 0.001 0.000 0.323 298 G HA3 0.199 4.159 3.960 0.001 0.000 0.323 298 G C 1.040 175.966 174.900 0.043 0.000 1.211 298 G CA -0.346 44.786 45.100 0.052 0.000 0.979 298 G HN 0.517 nan 8.290 nan 0.000 0.490 299 T N -1.967 112.594 114.554 0.012 0.000 2.951 299 T HA -0.005 4.346 4.350 0.001 0.000 0.268 299 T C 1.737 176.432 174.700 -0.008 0.000 1.073 299 T CA 1.166 63.267 62.100 0.002 0.000 1.134 299 T CB -0.008 68.854 68.868 -0.010 0.000 0.884 299 T HN 0.464 nan 8.240 nan 0.000 0.479 300 K N 0.126 120.509 120.400 -0.029 0.000 2.313 300 K HA 0.316 4.637 4.320 0.001 0.000 0.197 300 K C 0.755 177.331 176.600 -0.041 0.000 1.061 300 K CA 0.229 56.480 56.287 -0.059 0.000 0.980 300 K CB 0.567 32.989 32.500 -0.129 0.000 0.888 300 K HN 0.225 nan 8.250 nan 0.000 0.502 301 R N 0.344 120.835 120.500 -0.015 0.000 2.764 301 R HA 0.263 4.604 4.340 0.001 0.000 0.270 301 R C -1.714 174.660 176.300 0.124 0.000 1.014 301 R CA -0.905 55.233 56.100 0.063 0.000 0.904 301 R CB 1.501 31.794 30.300 -0.013 0.000 1.236 301 R HN -0.121 nan 8.270 nan 0.000 0.466 302 D N 1.049 121.581 120.400 0.220 0.000 2.193 302 D HA 0.440 5.081 4.640 0.001 0.000 0.249 302 D C -1.025 175.433 176.300 0.264 0.000 1.034 302 D CA -0.311 53.829 54.000 0.234 0.000 0.902 302 D CB 1.545 42.512 40.800 0.277 0.000 1.182 302 D HN 0.206 nan 8.370 nan 0.000 0.436 303 L N 1.604 122.917 121.223 0.149 0.000 2.410 303 L HA 0.491 4.832 4.340 0.001 0.000 0.270 303 L C -1.164 175.764 176.870 0.097 0.000 0.983 303 L CA -0.657 54.261 54.840 0.130 0.000 0.822 303 L CB 1.347 43.451 42.059 0.074 0.000 1.285 303 L HN 0.187 nan 8.230 nan 0.000 0.409 304 K N 5.403 125.887 120.400 0.140 0.000 2.397 304 K HA 0.585 4.905 4.320 0.001 0.000 0.253 304 K C -1.916 174.734 176.600 0.083 0.000 0.932 304 K CA -0.628 55.731 56.287 0.120 0.000 0.795 304 K CB 1.765 34.409 32.500 0.239 0.000 1.159 304 K HN 0.614 nan 8.250 nan 0.000 0.424 305 L N 3.490 124.745 121.223 0.052 0.000 2.322 305 L HA 0.466 4.807 4.340 0.001 0.000 0.281 305 L C -0.442 176.434 176.870 0.011 0.000 1.014 305 L CA -0.433 54.427 54.840 0.034 0.000 0.815 305 L CB 1.864 43.946 42.059 0.038 0.000 1.247 305 L HN 0.693 nan 8.230 nan 0.000 0.421 306 E N 1.019 121.207 120.200 -0.020 0.000 2.392 306 E HA 0.822 5.173 4.350 0.001 0.000 0.269 306 E C -0.623 175.940 176.600 -0.061 0.000 0.924 306 E CA -0.872 55.516 56.400 -0.022 0.000 0.784 306 E CB 2.657 32.359 29.700 0.004 0.000 1.292 306 E HN 0.657 nan 8.360 nan 0.000 0.447 307 G N 0.404 109.182 108.800 -0.036 0.000 2.721 307 G HA2 0.515 4.476 3.960 0.001 0.000 0.296 307 G HA3 0.515 4.476 3.960 0.001 0.000 0.296 307 G C -1.590 173.300 174.900 -0.015 0.000 1.383 307 G CA -0.234 44.842 45.100 -0.041 0.000 0.788 307 G HN 0.462 nan 8.290 nan 0.000 0.500 313 E N 1.113 121.317 120.200 0.006 0.000 2.081 313 E HA 0.351 4.702 4.350 0.001 0.000 0.276 313 E C -0.142 176.465 176.600 0.011 0.000 0.950 313 E CA -0.348 56.067 56.400 0.025 0.000 0.776 313 E CB 0.879 30.611 29.700 0.053 0.000 1.094 313 E HN 0.567 nan 8.360 nan 0.000 0.402 314 I N 2.081 122.653 120.570 0.003 0.000 2.906 314 I HA -0.179 3.992 4.170 0.001 0.000 0.302 314 I C 1.165 177.118 176.117 -0.274 0.000 1.220 314 I CA 0.805 62.048 61.300 -0.095 0.000 1.441 314 I CB 0.314 38.281 38.000 -0.056 0.000 1.336 314 I HN 0.402 nan 8.210 nan 0.000 0.565 315 S N 3.897 119.352 115.700 -0.408 0.000 2.554 315 S HA 0.118 4.589 4.470 0.001 0.000 0.227 315 S C 0.244 174.290 174.600 -0.924 0.000 1.050 315 S CA -0.141 57.752 58.200 -0.512 0.000 0.927 315 S CB 0.196 63.308 63.200 -0.146 0.000 0.859 315 S HN 0.756 nan 8.310 nan 0.000 0.494 316 N N 0.842 119.083 118.700 -0.764 0.000 2.554 316 N HA 0.282 5.023 4.740 0.001 0.000 0.271 316 N C -2.248 173.204 175.510 -0.098 0.000 1.081 316 N CA -0.320 52.544 53.050 -0.310 0.000 0.994 316 N CB 1.617 40.118 38.487 0.024 0.000 1.641 316 N HN 0.130 nan 8.380 nan 0.000 0.511 317 L N 3.813 125.119 121.223 0.137 0.000 2.313 317 L HA 0.697 5.038 4.340 0.001 0.000 0.283 317 L C -1.356 175.604 176.870 0.150 0.000 1.013 317 L CA -0.510 54.452 54.840 0.203 0.000 0.816 317 L CB 1.533 43.822 42.059 0.384 0.000 1.236 317 L HN 0.263 nan 8.230 nan 0.000 0.419 318 V N 6.038 125.990 119.914 0.063 0.000 2.604 318 V HA 0.519 4.639 4.120 0.001 0.000 0.305 318 V C -0.256 175.760 176.094 -0.131 0.000 1.043 318 V CA -0.641 61.613 62.300 -0.076 0.000 0.888 318 V CB 1.742 33.469 31.823 -0.161 0.000 0.995 318 V HN 0.629 nan 8.190 nan 0.000 0.429 319 L N 4.462 125.575 121.223 -0.183 0.000 2.341 319 L HA 0.614 4.954 4.340 0.001 0.000 0.278 319 L C -1.475 175.325 176.870 -0.117 0.000 1.005 319 L CA -0.508 54.331 54.840 -0.002 0.000 0.818 319 L CB 1.835 44.032 42.059 0.230 0.000 1.259 319 L HN 0.591 nan 8.230 nan 0.000 0.418 320 Y N 3.235 123.698 120.300 0.272 0.000 2.350 320 Y HA 0.553 5.104 4.550 0.001 0.000 0.338 320 Y C -0.380 175.715 175.900 0.325 0.000 0.961 320 Y CA -0.728 57.489 58.100 0.196 0.000 1.100 320 Y CB 1.418 39.946 38.460 0.113 0.000 1.179 320 Y HN 0.427 nan 8.280 nan 0.000 0.454 321 Y N -1.368 119.023 120.300 0.153 0.000 2.974 321 Y HA 0.876 5.427 4.550 0.001 0.000 0.310 321 Y C -0.708 175.225 175.900 0.056 0.000 1.551 321 Y CA -1.901 56.241 58.100 0.070 0.000 1.084 321 Y CB 0.789 39.248 38.460 -0.002 0.000 1.446 321 Y HN 0.363 nan 8.280 nan 0.000 0.472 347 K N 0.313 120.712 120.400 -0.002 0.000 2.498 347 K HA 0.712 5.033 4.320 0.001 0.000 0.254 347 K C -1.958 174.631 176.600 -0.017 0.000 0.933 347 K CA -0.663 55.618 56.287 -0.009 0.000 0.806 347 K CB 2.875 35.369 32.500 -0.010 0.000 1.301 347 K HN -0.014 nan 8.250 nan 0.000 0.432 348 E N 3.160 123.343 120.200 -0.028 0.000 2.227 348 E HA 0.508 4.859 4.350 0.001 0.000 0.268 348 E C -1.238 175.303 176.600 -0.099 0.000 0.907 348 E CA -0.719 55.655 56.400 -0.042 0.000 0.786 348 E CB 1.415 31.109 29.700 -0.010 0.000 1.191 348 E HN 0.559 nan 8.360 nan 0.000 0.411 349 I N 3.968 124.416 120.570 -0.205 0.000 2.498 349 I HA 0.385 4.556 4.170 0.001 0.000 0.290 349 I C -0.615 175.298 176.117 -0.340 0.000 1.032 349 I CA -0.825 60.258 61.300 -0.361 0.000 1.073 349 I CB 1.771 39.329 38.000 -0.737 0.000 1.251 349 I HN 0.485 nan 8.210 nan 0.000 0.426 350 M N 6.254 125.732 119.600 -0.202 0.000 2.311 350 M HA 0.469 4.950 4.480 0.001 0.000 0.325 350 M C -1.275 174.930 176.300 -0.158 0.000 1.061 350 M CA -0.264 54.923 55.300 -0.189 0.000 0.957 350 M CB 2.072 34.626 32.600 -0.076 0.000 1.646 350 M HN 0.625 nan 8.290 nan 0.000 0.434 351 E N 3.878 123.999 120.200 -0.131 0.000 2.199 351 E HA 0.570 4.921 4.350 0.001 0.000 0.265 351 E C -1.935 174.664 176.600 -0.003 0.000 0.882 351 E CA -0.782 55.617 56.400 -0.002 0.000 0.759 351 E CB 2.117 31.906 29.700 0.148 0.000 1.148 351 E HN 0.604 nan 8.360 nan 0.000 0.412 352 V N 4.945 124.883 119.914 0.040 0.000 2.384 352 V HA 0.222 4.343 4.120 0.001 0.000 0.287 352 V C -0.991 175.212 176.094 0.182 0.000 1.020 352 V CA -0.789 61.560 62.300 0.081 0.000 0.850 352 V CB 0.976 32.827 31.823 0.048 0.000 0.987 352 V HN 0.630 nan 8.190 nan 0.000 0.436 353 Y N 5.013 125.373 120.300 0.101 0.000 2.434 353 Y HA 0.537 5.087 4.550 0.001 0.000 0.341 353 Y C -0.269 175.802 175.900 0.284 0.000 0.965 353 Y CA -0.343 57.837 58.100 0.133 0.000 1.205 353 Y CB 0.360 38.867 38.460 0.078 0.000 1.121 353 Y HN 0.730 nan 8.280 nan 0.000 0.507 354 H N 7.741 126.685 119.070 -0.211 0.000 2.924 354 H HA 0.347 4.903 4.556 0.001 0.000 0.333 354 H C -1.364 173.832 175.328 -0.220 0.000 0.979 354 H CA -0.584 55.414 56.048 -0.084 0.000 1.326 354 H CB 1.022 30.777 29.762 -0.012 0.000 1.600 354 H HN 0.769 nan 8.280 nan 0.000 0.520 355 L N 3.747 124.779 121.223 -0.319 0.000 2.426 355 L HA 0.257 4.598 4.340 0.001 0.000 0.271 355 L C 0.668 177.563 176.870 0.042 0.000 1.169 355 L CA -0.187 54.525 54.840 -0.213 0.000 0.836 355 L CB 0.407 42.280 42.059 -0.310 0.000 1.112 355 L HN 0.306 nan 8.230 nan 0.000 0.465 356 R N 1.775 122.324 120.500 0.081 0.000 2.668 356 R HA 0.246 4.587 4.340 0.001 0.000 0.279 356 R C -0.072 176.290 176.300 0.104 0.000 0.976 356 R CA -0.755 55.427 56.100 0.136 0.000 0.978 356 R CB 0.671 31.035 30.300 0.106 0.000 1.133 356 R HN 0.567 nan 8.270 nan 0.000 0.484 357 N N 1.543 120.306 118.700 0.104 0.000 2.686 357 N HA -0.305 4.436 4.740 0.001 0.000 0.261 357 N C -1.811 173.761 175.510 0.103 0.000 1.001 357 N CA 0.754 53.848 53.050 0.073 0.000 0.764 357 N CB -0.905 37.605 38.487 0.039 0.000 0.898 357 N HN 0.475 nan 8.380 nan 0.000 0.544 358 Y N 0.842 121.141 120.300 -0.001 0.000 2.356 358 Y HA 0.452 5.002 4.550 0.001 0.000 0.334 358 Y C -0.062 175.844 175.900 0.011 0.000 0.958 358 Y CA -1.398 56.696 58.100 -0.010 0.000 1.196 358 Y CB 0.546 38.997 38.460 -0.015 0.000 1.137 358 Y HN 0.158 nan 8.280 nan 0.000 0.485 359 N N 4.667 123.075 118.700 -0.488 0.000 2.402 359 N HA 0.190 4.931 4.740 0.001 0.000 0.252 359 N C 0.584 175.727 175.510 -0.612 0.000 1.118 359 N CA 0.596 53.411 53.050 -0.391 0.000 0.945 359 N CB 1.368 39.707 38.487 -0.247 0.000 1.147 359 N HN 0.883 nan 8.380 nan 0.000 0.495 360 A N 5.152 127.794 122.820 -0.296 0.000 1.969 360 A HA -0.100 4.220 4.320 0.001 0.000 0.218 360 A C 1.972 179.550 177.584 -0.010 0.000 1.169 360 A CA 0.735 52.735 52.037 -0.062 0.000 0.635 360 A CB -0.306 18.805 19.000 0.185 0.000 0.810 360 A HN 0.689 nan 8.150 nan 0.000 0.445 361 I N 0.090 120.649 120.570 -0.018 0.000 2.127 361 I HA -0.197 3.974 4.170 0.001 0.000 0.241 361 I C 2.664 178.764 176.117 -0.028 0.000 1.075 361 I CA 2.066 63.395 61.300 0.049 0.000 1.334 361 I CB -1.404 36.622 38.000 0.043 0.000 1.040 361 I HN 0.378 nan 8.210 nan 0.000 0.405 362 V N -0.694 119.149 119.914 -0.118 0.000 3.174 362 V HA 0.257 4.377 4.120 0.001 0.000 0.254 362 V C 2.214 178.265 176.094 -0.072 0.000 1.120 362 V CA 1.255 63.480 62.300 -0.125 0.000 1.114 362 V CB -0.543 31.191 31.823 -0.148 0.000 0.756 362 V HN 0.296 nan 8.190 nan 0.000 0.467 363 G N 0.823 109.512 108.800 -0.186 0.000 2.394 363 G HA2 -0.181 3.780 3.960 0.001 0.000 0.215 363 G HA3 -0.181 3.780 3.960 0.001 0.000 0.215 363 G C 1.365 176.369 174.900 0.174 0.000 1.165 363 G CA 0.896 45.890 45.100 -0.178 0.000 0.784 363 G HN 0.540 nan 8.290 nan 0.000 0.535 364 N N 0.681 119.497 118.700 0.194 0.000 2.216 364 N HA -0.025 4.716 4.740 0.001 0.000 0.183 364 N C 2.115 177.754 175.510 0.215 0.000 1.017 364 N CA 0.441 53.643 53.050 0.253 0.000 0.861 364 N CB -0.109 38.523 38.487 0.241 0.000 0.986 364 N HN 0.171 nan 8.380 nan 0.000 0.428 365 I N 0.743 121.420 120.570 0.178 0.000 2.252 365 I HA -0.219 3.951 4.170 0.001 0.000 0.245 365 I C 2.251 178.498 176.117 0.216 0.000 1.102 365 I CA 1.046 62.441 61.300 0.159 0.000 1.385 365 I CB -1.224 36.798 38.000 0.037 0.000 1.064 365 I HN 0.255 nan 8.210 nan 0.000 0.414 366 H N 1.586 120.705 119.070 0.081 0.000 2.289 366 H HA -0.187 4.370 4.556 0.002 0.000 0.296 366 H C 2.439 177.864 175.328 0.163 0.000 1.091 366 H CA 2.152 58.251 56.048 0.085 0.000 1.274 366 H CB 0.042 29.820 29.762 0.027 0.000 1.364 366 H HN 0.129 nan 8.280 nan 0.000 0.490 367 R N -0.557 120.168 120.500 0.376 0.000 2.148 367 R HA -0.078 4.263 4.340 0.001 0.000 0.227 367 R C 2.158 178.580 176.300 0.204 0.000 1.103 367 R CA 0.928 57.217 56.100 0.315 0.000 0.983 367 R CB -0.142 30.331 30.300 0.288 0.000 0.874 367 R HN 0.294 nan 8.270 nan 0.000 0.451 368 L N -0.526 120.792 121.223 0.158 0.000 2.072 368 L HA -0.113 4.227 4.340 0.001 0.000 0.205 368 L C 1.562 178.395 176.870 -0.063 0.000 1.079 368 L CA 1.703 56.567 54.840 0.040 0.000 0.752 368 L CB -0.495 41.569 42.059 0.008 0.000 0.906 368 L HN 0.087 nan 8.230 nan 0.000 0.436 369 Y N -0.693 119.558 120.300 -0.082 0.000 2.224 369 Y HA -0.292 4.259 4.550 0.001 0.000 0.289 369 Y C 2.785 178.754 175.900 0.115 0.000 1.146 369 Y CA 1.697 59.702 58.100 -0.157 0.000 1.182 369 Y CB -0.270 37.919 38.460 -0.451 0.000 0.983 369 Y HN 0.303 nan 8.280 nan 0.000 0.524 370 Q N 0.494 120.431 119.800 0.228 0.000 2.030 370 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 370 Q C 2.449 178.618 176.000 0.282 0.000 0.986 370 Q CA 2.556 58.512 55.803 0.255 0.000 0.843 370 Q CB -0.510 28.356 28.738 0.214 0.000 0.904 370 Q HN 0.443 nan 8.270 nan 0.000 0.420 371 S N -0.918 114.931 115.700 0.248 0.000 2.423 371 S HA -0.083 4.388 4.470 0.001 0.000 0.231 371 S C 1.940 176.777 174.600 0.393 0.000 1.014 371 S CA 1.062 59.447 58.200 0.307 0.000 0.965 371 S CB -0.473 62.912 63.200 0.308 0.000 0.785 371 S HN 0.456 nan 8.310 nan 0.000 0.495 372 I N 1.476 122.167 120.570 0.201 0.000 2.353 372 I HA -0.095 4.076 4.170 0.001 0.000 0.248 372 I C 2.962 179.230 176.117 0.251 0.000 1.119 372 I CA 1.116 62.437 61.300 0.034 0.000 1.417 372 I CB -0.466 37.334 38.000 -0.333 0.000 1.078 372 I HN 0.432 nan 8.210 nan 0.000 0.421 373 S N 0.927 116.853 115.700 0.377 0.000 2.338 373 S HA -0.214 4.257 4.470 0.001 0.000 0.218 373 S C 1.745 176.612 174.600 0.446 0.000 1.032 373 S CA 1.806 60.205 58.200 0.331 0.000 0.999 373 S CB -0.285 63.097 63.200 0.302 0.000 0.905 373 S HN 0.342 nan 8.310 nan 0.000 0.439 374 D N 0.600 121.225 120.400 0.375 0.000 2.133 374 D HA -0.147 4.494 4.640 0.001 0.000 0.192 374 D C 1.563 178.072 176.300 0.347 0.000 1.001 374 D CA 1.342 55.540 54.000 0.330 0.000 0.844 374 D CB -0.666 40.297 40.800 0.273 0.000 0.944 374 D HN 0.515 nan 8.370 nan 0.000 0.447 375 F N 0.928 121.035 119.950 0.261 0.000 2.075 375 F HA -0.224 4.304 4.527 0.001 0.000 0.297 375 F C 2.457 178.387 175.800 0.216 0.000 1.113 375 F CA 1.853 60.013 58.000 0.266 0.000 1.218 375 F CB -0.569 38.690 39.000 0.432 0.000 0.984 375 F HN 0.041 nan 8.300 nan 0.000 0.472 376 H N -1.196 117.930 119.070 0.093 0.000 2.489 376 H HA -0.145 4.411 4.556 0.001 0.000 0.293 376 H C 1.347 176.442 175.328 -0.388 0.000 1.066 376 H CA 2.283 58.227 56.048 -0.174 0.000 1.305 376 H CB -0.286 29.282 29.762 -0.323 0.000 1.386 376 H HN 0.324 nan 8.280 nan 0.000 0.551 377 F N -1.084 118.806 119.950 -0.100 0.000 2.514 377 F HA 0.162 4.690 4.527 0.001 0.000 0.281 377 F C 1.738 177.466 175.800 -0.121 0.000 1.060 377 F CA 0.181 58.091 58.000 -0.149 0.000 1.397 377 F CB 0.147 39.126 39.000 -0.034 0.000 1.129 377 F HN 0.131 nan 8.300 nan 0.000 0.620 378 N N -0.803 117.955 118.700 0.097 0.000 2.407 378 N HA 0.071 4.812 4.740 0.001 0.000 0.182 378 N C 0.775 176.273 175.510 -0.020 0.000 1.079 378 N CA 0.986 54.064 53.050 0.046 0.000 0.882 378 N CB -0.269 38.261 38.487 0.072 0.000 1.106 378 N HN 0.263 nan 8.380 nan 0.000 0.461 387 S N -0.342 115.439 115.700 0.136 0.000 2.382 387 S HA -0.067 4.404 4.470 0.001 0.000 0.228 387 S C 0.507 175.297 174.600 0.315 0.000 1.027 387 S CA 1.083 59.354 58.200 0.119 0.000 0.991 387 S CB -0.263 62.971 63.200 0.056 0.000 0.823 387 S HN 0.593 nan 8.310 nan 0.000 0.469 388 Q N -0.427 119.563 119.800 0.317 0.000 2.565 388 Q HA 0.664 5.005 4.340 0.001 0.000 0.294 388 Q C -1.290 174.883 176.000 0.288 0.000 1.005 388 Q CA -1.275 54.722 55.803 0.324 0.000 0.771 388 Q CB 1.208 30.020 28.738 0.124 0.000 1.486 388 Q HN 0.399 nan 8.270 nan 0.000 0.422 389 F N -2.162 117.830 119.950 0.069 0.000 2.631 389 F HA 0.658 5.186 4.527 0.002 0.000 0.328 389 F C 0.777 176.594 175.800 0.030 0.000 1.067 389 F CA -1.187 56.826 58.000 0.022 0.000 0.969 389 F CB 0.203 39.179 39.000 -0.041 0.000 1.332 389 F HN 0.295 nan 8.300 nan 0.000 0.490 390 V N -0.510 119.527 119.914 0.205 0.000 2.307 390 V HA -0.014 4.106 4.120 0.001 0.000 0.245 390 V C 0.599 176.777 176.094 0.140 0.000 1.045 390 V CA 1.736 64.121 62.300 0.143 0.000 1.024 390 V CB -1.086 30.818 31.823 0.135 0.000 0.651 390 V HN 0.855 nan 8.190 nan 0.000 0.449 391 M N -1.584 118.192 119.600 0.293 0.000 2.694 391 M HA 0.375 4.856 4.480 0.001 0.000 0.276 391 M C 0.260 176.745 176.300 0.310 0.000 1.167 391 M CA -0.562 54.886 55.300 0.248 0.000 0.849 391 M CB 2.103 34.748 32.600 0.074 0.000 1.705 391 M HN -0.068 nan 8.290 nan 0.000 0.504 392 Q N 1.282 121.194 119.800 0.187 0.000 2.187 392 Q HA 0.243 4.584 4.340 0.001 0.000 0.199 392 Q C 1.103 177.056 176.000 -0.078 0.000 0.957 392 Q CA 2.242 58.034 55.803 -0.018 0.000 0.857 392 Q CB -0.036 28.706 28.738 0.006 0.000 0.929 392 Q HN 1.127 nan 8.270 nan 0.000 0.453 393 G N 0.461 109.196 108.800 -0.109 0.000 2.629 393 G HA2 -0.361 3.600 3.960 0.001 0.000 0.313 393 G HA3 -0.361 3.600 3.960 0.001 0.000 0.313 393 G C 0.142 174.830 174.900 -0.353 0.000 1.217 393 G CA 0.571 45.448 45.100 -0.371 0.000 0.994 393 G HN 0.433 nan 8.290 nan 0.000 0.549 394 F N 2.870 122.778 119.950 -0.071 0.000 2.639 394 F HA 0.350 4.878 4.527 0.002 0.000 0.302 394 F C 0.773 176.378 175.800 -0.324 0.000 1.097 394 F CA -0.713 57.145 58.000 -0.238 0.000 1.294 394 F CB 0.053 38.844 39.000 -0.348 0.000 1.027 394 F HN 0.088 nan 8.300 nan 0.000 0.550 395 D N -0.075 120.300 120.400 -0.041 0.000 2.399 395 D HA 0.014 4.655 4.640 0.001 0.000 0.241 395 D C 1.177 177.449 176.300 -0.046 0.000 1.133 395 D CA 0.181 54.140 54.000 -0.069 0.000 0.890 395 D CB 0.766 41.506 40.800 -0.101 0.000 1.201 395 D HN 0.025 nan 8.370 nan 0.000 0.432 396 F N 0.134 120.090 119.950 0.009 0.000 2.128 396 F HA -0.091 4.437 4.527 0.001 0.000 0.295 396 F C 1.279 177.117 175.800 0.062 0.000 1.100 396 F CA 0.648 58.684 58.000 0.059 0.000 1.260 396 F CB 0.009 39.008 39.000 -0.001 0.000 1.009 396 F HN 0.241 nan 8.300 nan 0.000 0.476 397 E N 0.126 120.437 120.200 0.186 0.000 2.345 397 E HA 0.508 4.859 4.350 0.001 0.000 0.259 397 E C 0.653 177.198 176.600 -0.092 0.000 1.117 397 E CA -0.039 56.403 56.400 0.071 0.000 0.913 397 E CB 0.038 29.765 29.700 0.045 0.000 1.057 397 E HN 0.336 nan 8.360 nan 0.000 0.432 398 G N -0.220 108.521 108.800 -0.099 0.000 2.568 398 G HA2 0.051 4.012 3.960 0.001 0.000 0.222 398 G HA3 0.051 4.012 3.960 0.001 0.000 0.222 398 G C -0.741 174.065 174.900 -0.156 0.000 1.321 398 G CA -0.326 44.548 45.100 -0.377 0.000 0.893 398 G HN 0.975 nan 8.290 nan 0.000 0.569 399 F N -2.836 117.168 119.950 0.090 0.000 2.686 399 F HA 0.775 5.303 4.527 0.001 0.000 0.311 399 F C -2.815 173.007 175.800 0.037 0.000 1.128 399 F CA -2.569 55.433 58.000 0.003 0.000 0.946 399 F CB 0.973 39.910 39.000 -0.105 0.000 1.336 399 F HN 0.511 nan 8.300 nan 0.000 0.457 400 P HA 0.253 nan 4.420 nan 0.000 0.271 400 P C -0.385 177.021 177.300 0.176 0.000 1.216 400 P CA -0.011 63.152 63.100 0.105 0.000 0.776 400 P CB 1.173 32.871 31.700 -0.004 0.000 0.881 401 T N -0.469 114.162 114.554 0.128 0.000 2.905 401 T HA 0.307 4.658 4.350 0.001 0.000 0.283 401 T C 0.997 175.770 174.700 0.122 0.000 1.031 401 T CA -0.675 61.486 62.100 0.102 0.000 1.002 401 T CB 0.257 69.136 68.868 0.018 0.000 1.200 401 T HN -0.057 nan 8.240 nan 0.000 0.560 402 L N 0.215 121.537 121.223 0.165 0.000 2.187 402 L HA 0.058 4.399 4.340 0.001 0.000 0.213 402 L C 2.562 179.531 176.870 0.165 0.000 1.100 402 L CA 1.633 56.617 54.840 0.240 0.000 0.765 402 L CB -1.416 40.839 42.059 0.326 0.000 0.904 402 L HN 0.818 nan 8.230 nan 0.000 0.437 403 M N -0.661 118.989 119.600 0.083 0.000 2.132 403 M HA -0.151 4.330 4.480 0.001 0.000 0.263 403 M C 1.803 178.045 176.300 -0.096 0.000 1.065 403 M CA 1.639 56.828 55.300 -0.185 0.000 1.122 403 M CB -0.621 31.906 32.600 -0.122 0.000 1.365 403 M HN 0.220 nan 8.290 nan 0.000 0.411 404 D N 0.225 120.620 120.400 -0.008 0.000 2.117 404 D HA -0.122 4.519 4.640 0.001 0.000 0.197 404 D C 1.883 178.187 176.300 0.008 0.000 0.987 404 D CA 1.775 55.770 54.000 -0.008 0.000 0.829 404 D CB -0.240 40.561 40.800 0.000 0.000 0.961 404 D HN 0.531 nan 8.370 nan 0.000 0.460 405 A N 0.999 123.877 122.820 0.096 0.000 1.930 405 A HA -0.128 4.193 4.320 0.001 0.000 0.217 405 A C 2.175 179.961 177.584 0.337 0.000 1.175 405 A CA 0.761 52.956 52.037 0.263 0.000 0.627 405 A CB -0.600 18.674 19.000 0.456 0.000 0.815 405 A HN 0.184 nan 8.150 nan 0.000 0.443 406 L N 0.250 121.581 121.223 0.180 0.000 1.994 406 L HA -0.133 4.208 4.340 0.001 0.000 0.208 406 L C 2.265 179.184 176.870 0.081 0.000 1.071 406 L CA 1.864 56.774 54.840 0.118 0.000 0.745 406 L CB -0.510 41.481 42.059 -0.113 0.000 0.892 406 L HN 0.448 nan 8.230 nan 0.000 0.431 407 I N -1.061 119.492 120.570 -0.028 0.000 2.194 407 I HA -0.324 3.847 4.170 0.001 0.000 0.246 407 I C 2.383 178.501 176.117 0.002 0.000 1.093 407 I CA 1.282 62.535 61.300 -0.078 0.000 1.355 407 I CB -0.508 37.386 38.000 -0.178 0.000 1.046 407 I HN 0.348 nan 8.210 nan 0.000 0.413 408 L N 0.322 121.563 121.223 0.029 0.000 2.017 408 L HA -0.245 4.096 4.340 0.001 0.000 0.208 408 L C 2.627 179.578 176.870 0.135 0.000 1.073 408 L CA 2.021 56.867 54.840 0.010 0.000 0.745 408 L CB -1.071 40.861 42.059 -0.212 0.000 0.894 408 L HN 0.255 nan 8.230 nan 0.000 0.432 409 H N -0.187 119.038 119.070 0.257 0.000 2.387 409 H HA -0.117 4.440 4.556 0.001 0.000 0.299 409 H C 2.409 177.813 175.328 0.126 0.000 1.099 409 H CA 1.767 57.946 56.048 0.219 0.000 1.315 409 H CB 0.139 29.992 29.762 0.152 0.000 1.380 409 H HN 0.383 nan 8.280 nan 0.000 0.513 410 R N -0.112 120.506 120.500 0.197 0.000 2.075 410 R HA -0.114 4.227 4.340 0.001 0.000 0.232 410 R C 2.418 178.781 176.300 0.105 0.000 1.126 410 R CA 0.912 57.079 56.100 0.112 0.000 0.963 410 R CB -0.279 30.045 30.300 0.040 0.000 0.858 410 R HN 0.114 nan 8.270 nan 0.000 0.435 411 L N 1.008 122.292 121.223 0.101 0.000 2.056 411 L HA -0.100 4.241 4.340 0.001 0.000 0.207 411 L C 1.936 178.889 176.870 0.139 0.000 1.078 411 L CA 1.593 56.500 54.840 0.111 0.000 0.749 411 L CB -0.155 41.968 42.059 0.108 0.000 0.901 411 L HN 0.123 nan 8.230 nan 0.000 0.433 412 I N -0.619 120.052 120.570 0.169 0.000 2.315 412 I HA -0.238 3.933 4.170 0.001 0.000 0.248 412 I C 2.420 178.678 176.117 0.234 0.000 1.117 412 I CA 1.178 62.596 61.300 0.197 0.000 1.404 412 I CB -0.239 37.900 38.000 0.231 0.000 1.071 412 I HN 0.332 nan 8.210 nan 0.000 0.419 413 E N 1.027 121.355 120.200 0.213 0.000 2.072 413 E HA -0.162 4.189 4.350 0.001 0.000 0.191 413 E C 2.190 178.887 176.600 0.162 0.000 0.985 413 E CA 1.666 58.184 56.400 0.196 0.000 0.801 413 E CB -0.060 29.719 29.700 0.131 0.000 0.750 413 E HN 0.282 nan 8.360 nan 0.000 0.452 414 S N -0.539 115.233 115.700 0.119 0.000 2.368 414 S HA -0.144 4.327 4.470 0.001 0.000 0.225 414 S C 2.037 176.675 174.600 0.063 0.000 1.030 414 S CA 1.109 59.361 58.200 0.087 0.000 0.999 414 S CB -0.395 62.853 63.200 0.080 0.000 0.844 414 S HN 0.159 nan 8.310 nan 0.000 0.459 415 V N 0.651 120.586 119.914 0.035 0.000 2.282 415 V HA -0.249 3.872 4.120 0.001 0.000 0.249 415 V C 1.921 177.929 176.094 -0.144 0.000 1.057 415 V CA 1.856 64.101 62.300 -0.091 0.000 1.032 415 V CB -0.805 30.849 31.823 -0.280 0.000 0.645 415 V HN 0.526 nan 8.190 nan 0.000 0.447 416 Y N -0.059 120.219 120.300 -0.037 0.000 2.242 416 Y HA -0.192 4.359 4.550 0.001 0.000 0.291 416 Y C 2.569 178.450 175.900 -0.032 0.000 1.137 416 Y CA 1.903 59.977 58.100 -0.044 0.000 1.181 416 Y CB -0.185 38.251 38.460 -0.040 0.000 0.989 416 Y HN 0.139 nan 8.280 nan 0.000 0.527 417 K N -0.308 120.172 120.400 0.134 0.000 2.025 417 K HA -0.199 4.121 4.320 0.001 0.000 0.207 417 K C 2.573 179.194 176.600 0.035 0.000 1.049 417 K CA 1.335 57.666 56.287 0.073 0.000 0.933 417 K CB -0.336 32.202 32.500 0.063 0.000 0.714 417 K HN 0.156 nan 8.250 nan 0.000 0.438 418 S N 0.956 116.667 115.700 0.018 0.000 2.374 418 S HA -0.227 4.244 4.470 0.001 0.000 0.227 418 S C 1.746 176.331 174.600 -0.025 0.000 1.037 418 S CA 2.024 60.218 58.200 -0.008 0.000 1.024 418 S CB -0.426 62.761 63.200 -0.023 0.000 0.861 418 S HN 0.436 nan 8.310 nan 0.000 0.456 419 N N 0.451 119.130 118.700 -0.035 0.000 2.188 419 N HA -0.030 4.710 4.740 0.001 0.000 0.184 419 N C 1.851 177.338 175.510 -0.039 0.000 1.018 419 N CA 1.708 54.722 53.050 -0.060 0.000 0.858 419 N CB -0.336 38.099 38.487 -0.087 0.000 0.989 419 N HN 0.561 nan 8.380 nan 0.000 0.426 420 M N -0.626 118.972 119.600 -0.004 0.000 2.134 420 M HA -0.054 4.427 4.480 0.001 0.000 0.262 420 M C 1.024 177.319 176.300 -0.009 0.000 1.076 420 M CA 1.162 56.461 55.300 -0.002 0.000 1.143 420 M CB 0.003 32.613 32.600 0.017 0.000 1.346 420 M HN 0.131 nan 8.290 nan 0.000 0.421 421 M N 0.356 119.955 119.600 -0.003 0.000 2.476 421 M HA 0.143 4.624 4.480 0.001 0.000 0.262 421 M C 1.298 177.592 176.300 -0.011 0.000 1.079 421 M CA 1.017 56.315 55.300 -0.004 0.000 1.104 421 M CB -1.934 30.668 32.600 0.004 0.000 1.409 421 M HN 0.557 nan 8.290 nan 0.000 0.467 422 G N 2.485 111.273 108.800 -0.019 0.000 2.314 422 G HA2 -0.189 3.772 3.960 0.001 0.000 0.292 422 G HA3 -0.189 3.772 3.960 0.001 0.000 0.292 422 G C 0.029 174.917 174.900 -0.019 0.000 1.059 422 G CA 0.513 45.598 45.100 -0.026 0.000 0.982 422 G HN 0.743 nan 8.290 nan 0.000 0.505 423 S N -1.904 113.786 115.700 -0.017 0.000 2.565 423 S HA 0.760 5.230 4.470 0.001 0.000 0.269 423 S C -0.309 174.282 174.600 -0.016 0.000 1.153 423 S CA -0.017 58.175 58.200 -0.013 0.000 0.835 423 S CB 1.740 64.937 63.200 -0.005 0.000 1.122 423 S HN 0.790 nan 8.310 nan 0.000 0.462 424 T N 2.517 117.061 114.554 -0.017 0.000 2.930 424 T HA 0.460 4.811 4.350 0.001 0.000 0.306 424 T C -0.581 174.117 174.700 -0.003 0.000 1.045 424 T CA 0.073 62.161 62.100 -0.020 0.000 1.134 424 T CB -0.090 68.767 68.868 -0.019 0.000 0.961 424 T HN 0.442 nan 8.240 nan 0.000 0.545 425 L N 3.245 124.469 121.223 0.002 0.000 2.354 425 L HA 0.424 4.765 4.340 0.001 0.000 0.269 425 L C 0.343 177.236 176.870 0.039 0.000 1.005 425 L CA -0.672 54.181 54.840 0.022 0.000 0.819 425 L CB 1.719 43.794 42.059 0.027 0.000 1.311 425 L HN 0.574 nan 8.230 nan 0.000 0.423 426 N N 1.572 120.301 118.700 0.049 0.000 2.420 426 N HA 0.201 4.941 4.740 0.001 0.000 0.249 426 N C 0.141 175.693 175.510 0.069 0.000 1.033 426 N CA 0.006 53.094 53.050 0.063 0.000 0.944 426 N CB 1.365 39.889 38.487 0.062 0.000 1.113 426 N HN 0.482 nan 8.380 nan 0.000 0.502 427 V N 1.068 121.034 119.914 0.085 0.000 3.276 427 V HA 0.132 4.253 4.120 0.001 0.000 0.319 427 V C 1.475 177.606 176.094 0.062 0.000 1.427 427 V CA 0.163 62.510 62.300 0.078 0.000 1.102 427 V CB -0.395 31.495 31.823 0.112 0.000 1.020 427 V HN 0.571 nan 8.190 nan 0.000 0.456 428 S N 0.324 116.067 115.700 0.071 0.000 2.547 428 S HA -0.048 4.423 4.470 0.001 0.000 0.235 428 S C 1.231 175.818 174.600 -0.023 0.000 0.980 428 S CA 1.536 59.773 58.200 0.062 0.000 0.941 428 S CB -0.894 62.362 63.200 0.093 0.000 0.763 428 S HN 0.763 nan 8.310 nan 0.000 0.532 429 N N 1.175 119.828 118.700 -0.079 0.000 2.236 429 N HA 0.308 5.049 4.740 0.001 0.000 0.196 429 N C 1.365 176.596 175.510 -0.464 0.000 1.114 429 N CA 0.322 53.218 53.050 -0.256 0.000 0.859 429 N CB -0.033 38.306 38.487 -0.246 0.000 0.982 429 N HN 0.638 nan 8.380 nan 0.000 0.493 430 I N -1.598 118.784 120.570 -0.314 0.000 3.176 430 I HA 0.012 4.183 4.170 0.001 0.000 0.275 430 I C 1.461 177.325 176.117 -0.422 0.000 1.298 430 I CA 0.643 61.772 61.300 -0.285 0.000 1.445 430 I CB -0.125 37.786 38.000 -0.148 0.000 1.075 430 I HN -0.005 nan 8.210 nan 0.000 0.482 431 S N -0.869 114.437 115.700 -0.657 0.000 2.575 431 S HA 0.127 4.598 4.470 0.001 0.000 0.215 431 S C 1.336 175.509 174.600 -0.712 0.000 0.966 431 S CA -0.234 57.471 58.200 -0.825 0.000 0.911 431 S CB -0.475 61.946 63.200 -1.298 0.000 0.780 431 S HN 0.567 nan 8.310 nan 0.000 0.514 432 H N 0.074 118.916 119.070 -0.380 0.000 2.927 432 H HA 0.346 4.902 4.556 0.001 0.000 0.255 432 H C -0.024 175.222 175.328 -0.137 0.000 0.974 432 H CA 0.566 56.444 56.048 -0.284 0.000 1.199 432 H CB 0.553 30.110 29.762 -0.342 0.000 1.447 432 H HN 0.696 nan 8.280 nan 0.000 0.467 433 Y N -2.748 117.580 120.300 0.048 0.000 2.814 433 Y HA 0.432 4.983 4.550 0.001 0.000 0.348 433 Y C -0.265 175.639 175.900 0.006 0.000 1.245 433 Y CA -1.341 56.775 58.100 0.028 0.000 1.086 433 Y CB 0.410 38.901 38.460 0.052 0.000 1.373 433 Y HN -0.250 nan 8.280 nan 0.000 0.451 434 S N 1.356 117.237 115.700 0.301 0.000 2.536 434 S HA -0.016 4.455 4.470 0.001 0.000 0.290 434 S C 0.199 174.912 174.600 0.188 0.000 1.302 434 S CA -0.304 58.002 58.200 0.178 0.000 1.037 434 S CB 0.050 63.327 63.200 0.128 0.000 0.804 434 S HN 0.592 nan 8.310 nan 0.000 0.506 435 L N 0.000 121.286 121.223 0.105 0.000 2.949 435 L HA 0.000 4.341 4.340 0.001 0.000 0.249 435 L CA 0.000 54.892 54.840 0.087 0.000 0.813 435 L CB 0.000 42.098 42.059 0.066 0.000 0.961 435 L HN 0.000 nan 8.230 nan 0.000 0.502