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 3btu_1_B DATA FIRST_RESID 15 DATA SEQUENCE AAPIRVGFVG LNAAKGWAIK THYPAILQLS SQFQITALYS PKIETSIATI DATA SEQUENCE QRLKLSNATA FPTLESFASS STIDMIVIAI QVASHYEVVM PLLEFSKNNP DATA SEQUENCE NLKYLFVEWA LACSLDQAES IYKAAAERGV QTIISLQGRK SPYILRAKEL DATA SEQUENCE ISQGYIGDIN SIEIAGNGGW YGYERPVKSP KYIYEIGNGV DLVTTTFGHT DATA SEQUENCE IDILQYMTSS YFSRINAMVF NNIPEQELID ERGNRLGQRV PKTVPDHLLF DATA SEQUENCE QGTLLNGNVP VSCSFKGGKP TKKFTKNLVI DIHGTKGDLK LEGDAGFAEI DATA SEQUENCE SNLVLYYSXX XXXXXXXXXX XXXXXXXXXX XXKEIMKVYH LRNYNAIVGN DATA SEQUENCE IHRLYQSISD FHFNTKXXXX XXSQFVMQGF DFEGFPTLMD ALILHRLIES DATA SEQUENCE VYKSNMMGST LNVSNISHY 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.618 177.584 0.056 0.000 1.274 15 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 15 A CB 0.000 18.949 19.000 -0.084 0.000 0.831 16 A N -0.239 122.652 122.820 0.119 0.000 2.188 16 A HA 0.590 4.909 4.320 -0.000 0.000 0.243 16 A C -3.129 174.631 177.584 0.294 0.000 1.509 16 A CA -0.454 51.710 52.037 0.211 0.000 1.574 16 A CB -0.656 18.496 19.000 0.254 0.000 1.049 16 A HN 0.472 nan 8.150 nan 0.000 0.850 17 P HA 0.118 nan 4.420 nan 0.000 0.261 17 P C 0.152 177.507 177.300 0.091 0.000 1.183 17 P CA 0.457 63.641 63.100 0.140 0.000 0.761 17 P CB 0.246 31.996 31.700 0.084 0.000 0.785 18 I N 4.183 124.732 120.570 -0.035 0.000 2.664 18 I HA -0.049 4.120 4.170 -0.000 0.000 0.284 18 I C 1.274 177.469 176.117 0.131 0.000 1.154 18 I CA 0.322 61.576 61.300 -0.077 0.000 1.402 18 I CB -0.008 37.820 38.000 -0.286 0.000 1.395 18 I HN 0.192 nan 8.210 nan 0.000 0.545 19 R N 5.466 126.041 120.500 0.126 0.000 2.347 19 R HA 0.380 4.720 4.340 -0.000 0.000 0.304 19 R C -0.766 175.653 176.300 0.198 0.000 1.072 19 R CA -0.486 55.708 56.100 0.157 0.000 0.980 19 R CB 0.964 31.327 30.300 0.106 0.000 0.986 19 R HN 0.370 nan 8.270 nan 0.000 0.448 20 V N 2.401 122.463 119.914 0.247 0.000 2.398 20 V HA 0.388 4.508 4.120 -0.000 0.000 0.286 20 V C 0.579 176.826 176.094 0.255 0.000 1.026 20 V CA -0.659 61.806 62.300 0.275 0.000 0.868 20 V CB 1.800 33.849 31.823 0.377 0.000 0.982 20 V HN 0.942 nan 8.190 nan 0.000 0.443 21 G N 3.612 112.528 108.800 0.193 0.000 2.335 21 G HA2 0.590 4.550 3.960 -0.000 0.000 0.314 21 G HA3 0.590 4.550 3.960 -0.000 0.000 0.314 21 G C -1.256 173.884 174.900 0.400 0.000 1.129 21 G CA -0.257 44.996 45.100 0.255 0.000 0.912 21 G HN 0.483 nan 8.290 nan 0.000 0.443 22 F N 3.121 123.271 119.950 0.334 0.000 2.402 22 F HA 0.426 4.953 4.527 -0.000 0.000 0.355 22 F C -0.039 175.769 175.800 0.014 0.000 1.123 22 F CA -0.594 57.490 58.000 0.140 0.000 1.021 22 F CB 2.250 41.292 39.000 0.072 0.000 1.160 22 F HN 0.224 nan 8.300 nan 0.000 0.451 23 V N 5.053 124.950 119.914 -0.028 0.000 2.277 23 V HA 0.555 4.675 4.120 -0.000 0.000 0.269 23 V C 0.455 176.537 176.094 -0.019 0.000 1.036 23 V CA 0.292 62.531 62.300 -0.102 0.000 0.821 23 V CB 0.559 32.287 31.823 -0.158 0.000 1.052 23 V HN 1.031 nan 8.190 nan 0.000 0.462 24 G N 4.355 113.196 108.800 0.068 0.000 2.370 24 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.174 24 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.174 24 G C -0.266 174.720 174.900 0.143 0.000 1.002 24 G CA -0.462 44.685 45.100 0.078 0.000 0.730 24 G HN 0.577 nan 8.290 nan 0.000 0.497 25 L N 2.689 124.029 121.223 0.195 0.000 2.462 25 L HA 0.521 4.861 4.340 -0.000 0.000 0.283 25 L C 0.065 176.868 176.870 -0.112 0.000 1.166 25 L CA -0.937 53.864 54.840 -0.065 0.000 0.964 25 L CB -0.052 41.728 42.059 -0.465 0.000 1.294 25 L HN 0.227 nan 8.230 nan 0.000 0.449 26 N N 3.906 122.556 118.700 -0.084 0.000 2.426 26 N HA 0.246 4.986 4.740 -0.000 0.000 0.257 26 N C 0.017 175.446 175.510 -0.134 0.000 1.002 26 N CA 0.045 53.036 53.050 -0.097 0.000 0.942 26 N CB 1.789 40.242 38.487 -0.057 0.000 1.112 26 N HN 0.623 nan 8.380 nan 0.000 0.499 27 A N 2.922 125.641 122.820 -0.169 0.000 2.728 27 A HA 0.483 4.803 4.320 -0.000 0.000 0.258 27 A C 0.962 178.463 177.584 -0.138 0.000 1.454 27 A CA 0.499 52.411 52.037 -0.208 0.000 1.146 27 A CB -0.620 18.232 19.000 -0.247 0.000 0.985 27 A HN 0.804 nan 8.150 nan 0.000 0.603 28 A N -1.199 121.560 122.820 -0.100 0.000 1.602 28 A HA 0.342 4.662 4.320 -0.000 0.000 0.198 28 A C 0.654 178.208 177.584 -0.050 0.000 1.957 28 A CA 0.116 52.111 52.037 -0.070 0.000 1.550 28 A CB 0.506 19.471 19.000 -0.059 0.000 1.537 28 A HN 0.222 nan 8.150 nan 0.000 0.312 29 K N -0.743 119.633 120.400 -0.041 0.000 2.279 29 K HA 0.665 4.985 4.320 -0.000 0.000 0.238 29 K C 0.511 177.117 176.600 0.009 0.000 1.084 29 K CA 0.220 56.498 56.287 -0.014 0.000 0.885 29 K CB 1.054 33.550 32.500 -0.006 0.000 1.319 29 K HN 1.378 nan 8.250 nan 0.000 0.494 30 G N 0.558 109.390 108.800 0.052 0.000 2.615 30 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 30 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 30 G C -0.029 174.985 174.900 0.189 0.000 1.339 30 G CA 0.146 45.319 45.100 0.121 0.000 0.884 30 G HN 0.614 nan 8.290 nan 0.000 0.559 31 W N 0.256 121.587 121.300 0.052 0.000 2.893 31 W HA 0.422 5.082 4.660 -0.000 0.000 0.253 31 W C 2.343 178.937 176.519 0.125 0.000 1.171 31 W CA 1.665 59.059 57.345 0.081 0.000 1.480 31 W CB -0.307 29.213 29.460 0.101 0.000 0.963 31 W HN 1.101 nan 8.180 nan 0.000 0.637 32 A N 1.396 124.433 122.820 0.361 0.000 1.978 32 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 32 A C 1.787 179.455 177.584 0.140 0.000 1.170 32 A CA 1.813 54.055 52.037 0.342 0.000 0.636 32 A CB -0.975 18.214 19.000 0.314 0.000 0.810 32 A HN 0.229 nan 8.150 nan 0.000 0.448 33 I N -0.672 119.907 120.570 0.015 0.000 2.567 33 I HA -0.162 4.008 4.170 -0.000 0.000 0.257 33 I C 1.689 177.801 176.117 -0.010 0.000 1.184 33 I CA 1.582 62.856 61.300 -0.044 0.000 1.451 33 I CB -0.113 37.824 38.000 -0.105 0.000 1.089 33 I HN 0.243 nan 8.210 nan 0.000 0.441 34 K N -1.128 119.207 120.400 -0.108 0.000 2.353 34 K HA 0.150 4.470 4.320 -0.000 0.000 0.195 34 K C 1.380 177.852 176.600 -0.214 0.000 1.031 34 K CA 0.909 57.086 56.287 -0.184 0.000 1.079 34 K CB 0.432 32.751 32.500 -0.301 0.000 0.857 34 K HN 0.495 nan 8.250 nan 0.000 0.535 35 T N -2.750 111.718 114.554 -0.143 0.000 3.393 35 T HA 0.067 4.417 4.350 -0.000 0.000 0.231 35 T C 1.699 176.402 174.700 0.005 0.000 0.983 35 T CA -0.179 61.875 62.100 -0.078 0.000 1.272 35 T CB -0.391 68.466 68.868 -0.019 0.000 1.214 35 T HN 0.014 nan 8.240 nan 0.000 0.368 36 H N -0.047 119.077 119.070 0.090 0.000 2.290 36 H HA -0.073 4.483 4.556 -0.000 0.000 0.298 36 H C 2.222 177.499 175.328 -0.086 0.000 1.087 36 H CA 2.330 58.423 56.048 0.075 0.000 1.291 36 H CB -0.422 29.552 29.762 0.353 0.000 1.369 36 H HN 0.364 nan 8.280 nan 0.000 0.492 37 Y N 1.926 122.203 120.300 -0.039 0.000 2.053 37 Y HA -0.156 4.394 4.550 -0.000 0.000 0.277 37 Y C -0.673 175.151 175.900 -0.126 0.000 1.159 37 Y CA 1.497 59.505 58.100 -0.154 0.000 1.125 37 Y CB -1.310 37.039 38.460 -0.186 0.000 0.969 37 Y HN 0.127 nan 8.280 nan 0.000 0.492 38 P HA -0.201 nan 4.420 nan 0.000 0.216 38 P C 1.426 178.594 177.300 -0.219 0.000 1.150 38 P CA 2.560 65.504 63.100 -0.260 0.000 0.837 38 P CB -0.366 31.261 31.700 -0.121 0.000 0.786 39 A N -0.550 122.162 122.820 -0.180 0.000 1.858 39 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 39 A C 2.247 179.656 177.584 -0.292 0.000 1.190 39 A CA 1.440 53.384 52.037 -0.156 0.000 0.617 39 A CB -1.612 17.252 19.000 -0.227 0.000 0.827 39 A HN 0.086 nan 8.150 nan 0.000 0.443 40 I N -0.813 119.493 120.570 -0.439 0.000 2.194 40 I HA -0.280 3.890 4.170 -0.000 0.000 0.246 40 I C 2.384 178.392 176.117 -0.181 0.000 1.093 40 I CA 1.069 62.160 61.300 -0.349 0.000 1.355 40 I CB -0.375 37.463 38.000 -0.270 0.000 1.046 40 I HN 0.254 nan 8.210 nan 0.000 0.413 41 L N 0.462 121.516 121.223 -0.282 0.000 1.997 41 L HA -0.296 4.043 4.340 -0.000 0.000 0.216 41 L C 2.465 179.280 176.870 -0.092 0.000 1.074 41 L CA 1.970 56.672 54.840 -0.230 0.000 0.763 41 L CB -0.846 40.993 42.059 -0.367 0.000 0.890 41 L HN 0.295 nan 8.230 nan 0.000 0.434 42 Q N -1.130 118.641 119.800 -0.049 0.000 2.541 42 Q HA -0.031 4.309 4.340 -0.000 0.000 0.215 42 Q C 0.348 176.409 176.000 0.101 0.000 0.977 42 Q CA 0.455 56.292 55.803 0.058 0.000 0.934 42 Q CB 0.004 28.836 28.738 0.157 0.000 0.988 42 Q HN 0.443 nan 8.270 nan 0.000 0.521 43 L N 0.318 121.572 121.223 0.051 0.000 2.960 43 L HA 0.173 4.513 4.340 -0.000 0.000 0.274 43 L C 1.149 178.079 176.870 0.100 0.000 1.327 43 L CA -0.225 54.671 54.840 0.094 0.000 0.860 43 L CB 0.581 42.734 42.059 0.157 0.000 1.239 43 L HN 0.078 nan 8.230 nan 0.000 0.551 44 S N -1.678 114.052 115.700 0.051 0.000 2.442 44 S HA -0.159 4.311 4.470 -0.000 0.000 0.236 44 S C 1.941 176.567 174.600 0.043 0.000 1.007 44 S CA 1.190 59.416 58.200 0.044 0.000 0.965 44 S CB -0.123 63.088 63.200 0.017 0.000 0.773 44 S HN 0.596 nan 8.310 nan 0.000 0.504 45 S N 0.491 116.202 115.700 0.019 0.000 2.501 45 S HA 0.152 4.621 4.470 -0.000 0.000 0.220 45 S C 1.624 176.201 174.600 -0.039 0.000 0.997 45 S CA 0.027 58.218 58.200 -0.015 0.000 0.919 45 S CB -0.210 62.961 63.200 -0.049 0.000 0.778 45 S HN 0.621 nan 8.310 nan 0.000 0.523 46 Q N -0.643 119.133 119.800 -0.040 0.000 2.353 46 Q HA 0.460 4.800 4.340 -0.000 0.000 0.240 46 Q C -0.832 174.931 176.000 -0.395 0.000 0.868 46 Q CA 0.229 55.945 55.803 -0.144 0.000 0.944 46 Q CB 0.611 29.253 28.738 -0.160 0.000 1.104 46 Q HN 0.565 nan 8.270 nan 0.000 0.531 47 F N 0.315 120.345 119.950 0.132 0.000 2.547 47 F HA 0.525 5.052 4.527 -0.000 0.000 0.316 47 F C -0.551 175.304 175.800 0.091 0.000 1.121 47 F CA -1.042 57.032 58.000 0.124 0.000 0.911 47 F CB 2.172 41.248 39.000 0.127 0.000 1.179 47 F HN -0.275 nan 8.300 nan 0.000 0.443 48 Q N 3.015 122.988 119.800 0.289 0.000 2.271 48 Q HA 0.523 4.863 4.340 -0.000 0.000 0.268 48 Q C -1.147 174.984 176.000 0.217 0.000 1.021 48 Q CA -0.362 55.561 55.803 0.200 0.000 0.802 48 Q CB 1.937 30.759 28.738 0.141 0.000 1.282 48 Q HN 0.599 nan 8.270 nan 0.000 0.431 49 I N 3.320 124.011 120.570 0.202 0.000 2.517 49 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 49 I C 0.572 176.804 176.117 0.191 0.000 1.106 49 I CA 0.338 61.770 61.300 0.219 0.000 1.402 49 I CB 0.997 39.112 38.000 0.192 0.000 1.399 49 I HN 0.754 nan 8.210 nan 0.000 0.535 50 T N 4.627 119.305 114.554 0.206 0.000 3.111 50 T HA 0.236 4.586 4.350 -0.000 0.000 0.236 50 T C 0.716 175.567 174.700 0.253 0.000 0.984 50 T CA 0.274 62.488 62.100 0.190 0.000 1.195 50 T CB 0.361 69.322 68.868 0.154 0.000 0.929 50 T HN 0.688 nan 8.240 nan 0.000 0.431 51 A N 0.817 123.804 122.820 0.277 0.000 2.261 51 A HA 0.812 5.131 4.320 -0.000 0.000 0.323 51 A C -1.275 176.617 177.584 0.514 0.000 1.107 51 A CA -0.398 51.888 52.037 0.414 0.000 0.883 51 A CB 0.784 19.824 19.000 0.067 0.000 1.251 51 A HN 0.349 nan 8.150 nan 0.000 0.502 52 L N -0.026 121.574 121.223 0.629 0.000 2.868 52 L HA 0.262 4.602 4.340 -0.000 0.000 0.235 52 L C -1.650 175.348 176.870 0.214 0.000 0.993 52 L CA -0.230 54.828 54.840 0.364 0.000 1.070 52 L CB 0.228 42.426 42.059 0.232 0.000 1.371 52 L HN 0.729 nan 8.230 nan 0.000 0.554 53 Y N 2.511 122.612 120.300 -0.332 0.000 2.301 53 Y HA 0.808 5.358 4.550 -0.000 0.000 0.325 53 Y C -0.020 175.729 175.900 -0.252 0.000 1.203 53 Y CA 0.159 58.014 58.100 -0.407 0.000 1.255 53 Y CB 1.408 39.278 38.460 -0.983 0.000 1.232 53 Y HN 0.620 nan 8.280 nan 0.000 0.501 54 S N 5.236 120.256 115.700 -1.134 0.000 2.596 54 S HA 0.311 4.780 4.470 -0.000 0.000 0.270 54 S C -2.304 171.651 174.600 -1.075 0.000 1.155 54 S CA -1.040 56.619 58.200 -0.901 0.000 0.827 54 S CB 1.954 64.919 63.200 -0.392 0.000 1.130 54 S HN 0.473 nan 8.310 nan 0.000 0.467 55 P HA -0.058 nan 4.420 nan 0.000 0.212 55 P C -0.440 176.738 177.300 -0.204 0.000 1.178 55 P CA 1.265 64.183 63.100 -0.303 0.000 0.915 55 P CB 0.085 31.686 31.700 -0.166 0.000 0.788 56 K N -0.193 120.106 120.400 -0.169 0.000 2.263 56 K HA 0.184 4.504 4.320 -0.000 0.000 0.282 56 K C 1.070 177.603 176.600 -0.111 0.000 1.089 56 K CA -0.204 56.020 56.287 -0.104 0.000 0.907 56 K CB 0.058 32.511 32.500 -0.077 0.000 1.148 56 K HN 0.009 nan 8.250 nan 0.000 0.470 57 I N 3.098 123.625 120.570 -0.072 0.000 2.502 57 I HA -0.355 3.815 4.170 -0.000 0.000 0.258 57 I C 1.189 177.283 176.117 -0.039 0.000 1.172 57 I CA 1.673 62.948 61.300 -0.042 0.000 1.430 57 I CB 0.174 38.181 38.000 0.011 0.000 1.086 57 I HN 0.672 nan 8.210 nan 0.000 0.440 58 E N 0.077 120.252 120.200 -0.042 0.000 2.085 58 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 58 E C 2.099 178.670 176.600 -0.049 0.000 0.994 58 E CA 1.995 58.371 56.400 -0.039 0.000 0.801 58 E CB -0.669 29.009 29.700 -0.036 0.000 0.743 58 E HN 0.662 nan 8.360 nan 0.000 0.453 59 T N -0.841 113.674 114.554 -0.066 0.000 2.833 59 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 59 T C 2.136 176.792 174.700 -0.074 0.000 1.054 59 T CA 1.388 63.444 62.100 -0.074 0.000 1.135 59 T CB -0.305 68.508 68.868 -0.090 0.000 0.869 59 T HN -0.002 nan 8.240 nan 0.000 0.466 60 S N 1.728 117.385 115.700 -0.072 0.000 2.356 60 S HA 0.051 4.521 4.470 -0.000 0.000 0.223 60 S C 1.989 176.572 174.600 -0.029 0.000 1.032 60 S CA 1.456 59.627 58.200 -0.047 0.000 1.005 60 S CB -0.491 62.699 63.200 -0.017 0.000 0.867 60 S HN 0.571 nan 8.310 nan 0.000 0.449 61 I N 1.915 122.470 120.570 -0.026 0.000 2.202 61 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 61 I C 2.786 178.882 176.117 -0.035 0.000 1.091 61 I CA 1.069 62.355 61.300 -0.023 0.000 1.368 61 I CB -0.707 37.281 38.000 -0.021 0.000 1.058 61 I HN 0.246 nan 8.210 nan 0.000 0.410 62 A N 0.751 123.545 122.820 -0.043 0.000 1.917 62 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 62 A C 2.418 179.962 177.584 -0.066 0.000 1.182 62 A CA 2.726 54.733 52.037 -0.050 0.000 0.633 62 A CB -1.205 17.764 19.000 -0.051 0.000 0.819 62 A HN 0.413 nan 8.150 nan 0.000 0.448 63 T N 0.295 114.801 114.554 -0.079 0.000 2.674 63 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 63 T C 1.773 176.406 174.700 -0.111 0.000 1.039 63 T CA 1.467 63.499 62.100 -0.114 0.000 1.150 63 T CB -0.433 68.358 68.868 -0.128 0.000 0.864 63 T HN 0.434 nan 8.240 nan 0.000 0.427 64 I N 0.856 121.384 120.570 -0.070 0.000 2.399 64 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 64 I C 2.673 178.765 176.117 -0.041 0.000 1.146 64 I CA 1.388 62.661 61.300 -0.045 0.000 1.412 64 I CB -0.349 37.646 38.000 -0.007 0.000 1.076 64 I HN 0.346 nan 8.210 nan 0.000 0.432 65 Q N 0.372 120.145 119.800 -0.045 0.000 2.134 65 Q HA -0.161 4.179 4.340 -0.000 0.000 0.195 65 Q C 2.255 178.230 176.000 -0.042 0.000 0.958 65 Q CA 0.670 56.453 55.803 -0.035 0.000 0.840 65 Q CB 0.133 28.853 28.738 -0.031 0.000 0.918 65 Q HN 0.188 nan 8.270 nan 0.000 0.467 66 R N 0.750 121.213 120.500 -0.062 0.000 2.113 66 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 66 R C 0.107 176.368 176.300 -0.064 0.000 1.129 66 R CA 1.460 57.520 56.100 -0.067 0.000 0.915 66 R CB -0.900 29.344 30.300 -0.092 0.000 0.837 66 R HN 0.193 nan 8.270 nan 0.000 0.430 67 L N 1.636 122.796 121.223 -0.105 0.000 2.313 67 L HA 0.322 4.662 4.340 -0.000 0.000 0.282 67 L C -0.050 176.810 176.870 -0.017 0.000 1.092 67 L CA -0.399 54.402 54.840 -0.065 0.000 0.831 67 L CB 1.140 43.073 42.059 -0.209 0.000 1.159 67 L HN 0.038 nan 8.230 nan 0.000 0.442 68 K N 5.153 125.568 120.400 0.025 0.000 2.686 68 K HA 0.188 4.508 4.320 -0.000 0.000 0.244 68 K C -0.471 176.155 176.600 0.043 0.000 1.262 68 K CA 0.071 56.373 56.287 0.025 0.000 1.199 68 K CB -0.419 32.096 32.500 0.025 0.000 1.428 68 K HN 0.614 nan 8.250 nan 0.000 0.247 69 L N 1.863 123.110 121.223 0.040 0.000 2.600 69 L HA -0.028 4.312 4.340 -0.000 0.000 0.278 69 L C 1.284 178.185 176.870 0.053 0.000 1.139 69 L CA -0.143 54.733 54.840 0.061 0.000 0.933 69 L CB 0.114 42.204 42.059 0.052 0.000 1.266 69 L HN 0.403 nan 8.230 nan 0.000 0.471 70 S N 1.778 117.511 115.700 0.055 0.000 2.400 70 S HA -0.126 4.344 4.470 -0.000 0.000 0.232 70 S C 1.282 175.913 174.600 0.051 0.000 1.025 70 S CA 1.314 59.542 58.200 0.046 0.000 0.993 70 S CB -0.075 63.151 63.200 0.043 0.000 0.808 70 S HN 0.711 nan 8.310 nan 0.000 0.478 71 N N 0.740 119.480 118.700 0.068 0.000 2.184 71 N HA 0.281 5.021 4.740 -0.000 0.000 0.206 71 N C -0.031 175.538 175.510 0.099 0.000 1.151 71 N CA 0.072 53.169 53.050 0.078 0.000 0.878 71 N CB 0.382 38.920 38.487 0.087 0.000 1.014 71 N HN 0.261 nan 8.380 nan 0.000 0.512 72 A N 1.086 123.964 122.820 0.096 0.000 2.488 72 A HA 0.401 4.721 4.320 -0.000 0.000 0.249 72 A C 0.103 177.754 177.584 0.111 0.000 1.083 72 A CA 0.482 52.590 52.037 0.119 0.000 0.768 72 A CB 0.154 19.209 19.000 0.091 0.000 1.017 72 A HN 0.043 nan 8.150 nan 0.000 0.496 73 T N 2.445 117.101 114.554 0.170 0.000 2.864 73 T HA 0.514 4.863 4.350 -0.000 0.000 0.299 73 T C 0.077 174.884 174.700 0.179 0.000 1.011 73 T CA 0.208 62.373 62.100 0.109 0.000 0.975 73 T CB 1.180 70.084 68.868 0.060 0.000 0.962 73 T HN 1.031 nan 8.240 nan 0.000 0.448 74 A N 4.091 126.964 122.820 0.087 0.000 2.444 74 A HA 0.550 4.870 4.320 -0.000 0.000 0.287 74 A C -0.203 177.450 177.584 0.115 0.000 1.195 74 A CA -0.106 52.013 52.037 0.136 0.000 0.858 74 A CB -0.624 18.410 19.000 0.056 0.000 1.117 74 A HN 0.696 nan 8.150 nan 0.000 0.521 75 F N 3.777 123.837 119.950 0.184 0.000 2.382 75 F HA 0.385 4.912 4.527 -0.000 0.000 0.331 75 F C -1.290 174.637 175.800 0.212 0.000 1.121 75 F CA -1.374 56.753 58.000 0.211 0.000 1.183 75 F CB 1.186 40.388 39.000 0.338 0.000 1.207 75 F HN 0.418 nan 8.300 nan 0.000 0.555 76 P HA 0.056 nan 4.420 nan 0.000 0.216 76 P C -0.062 177.425 177.300 0.312 0.000 1.151 76 P CA 0.809 64.043 63.100 0.223 0.000 0.863 76 P CB 0.147 31.913 31.700 0.110 0.000 0.790 77 T N -3.251 111.443 114.554 0.232 0.000 2.949 77 T HA 0.371 4.721 4.350 -0.000 0.000 0.287 77 T C 0.751 175.239 174.700 -0.354 0.000 1.034 77 T CA -0.742 61.397 62.100 0.066 0.000 1.018 77 T CB 0.760 69.609 68.868 -0.031 0.000 1.135 77 T HN -0.204 nan 8.240 nan 0.000 0.532 78 L N 0.433 121.259 121.223 -0.662 0.000 2.093 78 L HA 0.143 4.483 4.340 -0.000 0.000 0.208 78 L C 2.552 179.197 176.870 -0.375 0.000 1.085 78 L CA 1.873 56.211 54.840 -0.836 0.000 0.755 78 L CB -1.031 40.766 42.059 -0.437 0.000 0.904 78 L HN 0.969 nan 8.230 nan 0.000 0.435 79 E N -0.985 118.903 120.200 -0.520 0.000 2.106 79 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 79 E C 2.147 178.496 176.600 -0.419 0.000 0.984 79 E CA 1.203 57.042 56.400 -0.935 0.000 0.806 79 E CB -0.024 28.812 29.700 -1.440 0.000 0.750 79 E HN 0.690 nan 8.360 nan 0.000 0.458 80 S N -0.069 115.519 115.700 -0.188 0.000 2.402 80 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 80 S C 1.862 176.483 174.600 0.035 0.000 1.021 80 S CA 0.807 59.041 58.200 0.056 0.000 0.974 80 S CB -0.553 62.795 63.200 0.247 0.000 0.800 80 S HN 0.442 nan 8.310 nan 0.000 0.484 81 F N 2.832 122.590 119.950 -0.320 0.000 2.118 81 F HA 0.311 4.838 4.527 -0.000 0.000 0.293 81 F C 2.479 177.959 175.800 -0.533 0.000 1.102 81 F CA 0.927 58.449 58.000 -0.796 0.000 1.247 81 F CB -0.798 37.907 39.000 -0.493 0.000 1.017 81 F HN 0.255 nan 8.300 nan 0.000 0.475 82 A N -1.137 121.560 122.820 -0.205 0.000 2.125 82 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 82 A C 2.247 179.705 177.584 -0.211 0.000 1.156 82 A CA 1.728 53.658 52.037 -0.178 0.000 0.671 82 A CB -1.015 18.055 19.000 0.116 0.000 0.794 82 A HN 0.448 nan 8.150 nan 0.000 0.459 83 S N -0.609 114.964 115.700 -0.212 0.000 2.492 83 S HA 0.091 4.561 4.470 -0.000 0.000 0.218 83 S C 1.305 175.826 174.600 -0.131 0.000 1.016 83 S CA 0.540 58.664 58.200 -0.126 0.000 0.916 83 S CB -0.412 62.725 63.200 -0.104 0.000 0.791 83 S HN 0.788 nan 8.310 nan 0.000 0.513 84 S N 0.463 116.039 115.700 -0.208 0.000 2.587 84 S HA 0.167 4.637 4.470 -0.000 0.000 0.260 84 S C 0.788 175.326 174.600 -0.103 0.000 1.353 84 S CA 0.060 58.200 58.200 -0.100 0.000 0.995 84 S CB 1.062 64.211 63.200 -0.085 0.000 0.912 84 S HN 0.120 nan 8.310 nan 0.000 0.568 85 S N -0.184 115.496 115.700 -0.032 0.000 2.554 85 S HA 0.154 4.624 4.470 -0.000 0.000 0.226 85 S C 1.254 175.846 174.600 -0.013 0.000 0.980 85 S CA 0.190 58.372 58.200 -0.029 0.000 0.939 85 S CB -0.653 62.543 63.200 -0.006 0.000 0.832 85 S HN 0.935 nan 8.310 nan 0.000 0.486 86 T N -0.047 114.505 114.554 -0.003 0.000 3.144 86 T HA 0.418 4.768 4.350 -0.000 0.000 0.249 86 T C 0.379 175.076 174.700 -0.004 0.000 1.089 86 T CA -0.120 61.996 62.100 0.028 0.000 0.989 86 T CB -0.373 68.553 68.868 0.096 0.000 0.992 86 T HN 0.285 nan 8.240 nan 0.000 0.540 87 I N 1.370 121.895 120.570 -0.074 0.000 2.378 87 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 87 I C 0.122 176.218 176.117 -0.036 0.000 0.992 87 I CA -0.782 60.465 61.300 -0.088 0.000 1.154 87 I CB 1.957 39.805 38.000 -0.254 0.000 1.315 87 I HN -0.070 nan 8.210 nan 0.000 0.448 88 D N 4.729 125.146 120.400 0.029 0.000 2.394 88 D HA 0.172 4.812 4.640 -0.000 0.000 0.226 88 D C 0.199 176.574 176.300 0.125 0.000 0.990 88 D CA 0.975 55.012 54.000 0.062 0.000 0.902 88 D CB 0.961 41.810 40.800 0.082 0.000 1.038 88 D HN 0.404 nan 8.370 nan 0.000 0.499 89 M N 1.195 120.887 119.600 0.153 0.000 2.267 89 M HA 0.365 4.845 4.480 -0.000 0.000 0.289 89 M C -1.851 174.516 176.300 0.111 0.000 1.043 89 M CA -0.462 54.955 55.300 0.194 0.000 0.928 89 M CB 2.249 35.013 32.600 0.273 0.000 1.613 89 M HN -0.295 nan 8.290 nan 0.000 0.450 90 I N 4.779 125.394 120.570 0.075 0.000 2.385 90 I HA 0.452 4.622 4.170 -0.000 0.000 0.294 90 I C -0.754 175.361 176.117 -0.004 0.000 0.988 90 I CA -0.910 60.418 61.300 0.046 0.000 1.265 90 I CB 1.794 39.821 38.000 0.046 0.000 1.388 90 I HN 0.405 nan 8.210 nan 0.000 0.480 91 V N 6.932 126.744 119.914 -0.169 0.000 2.376 91 V HA 0.337 4.457 4.120 -0.000 0.000 0.287 91 V C -0.095 175.699 176.094 -0.499 0.000 1.015 91 V CA -0.597 61.437 62.300 -0.444 0.000 0.834 91 V CB 1.434 32.693 31.823 -0.940 0.000 1.001 91 V HN 0.391 nan 8.190 nan 0.000 0.428 92 I N 4.225 124.600 120.570 -0.325 0.000 2.301 92 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 92 I C 0.866 176.809 176.117 -0.290 0.000 1.046 92 I CA -0.048 61.080 61.300 -0.286 0.000 1.282 92 I CB 0.830 38.657 38.000 -0.289 0.000 1.409 92 I HN 0.707 nan 8.210 nan 0.000 0.484 93 A N 7.869 130.559 122.820 -0.218 0.000 2.643 93 A HA 0.451 4.771 4.320 -0.000 0.000 0.295 93 A C 0.492 178.112 177.584 0.061 0.000 1.065 93 A CA -0.384 51.604 52.037 -0.082 0.000 0.986 93 A CB -0.121 18.799 19.000 -0.133 0.000 1.212 93 A HN 0.671 nan 8.150 nan 0.000 0.516 94 I N -3.863 116.754 120.570 0.079 0.000 3.223 94 I HA 0.407 4.577 4.170 -0.000 0.000 0.317 94 I C 0.110 176.317 176.117 0.150 0.000 1.050 94 I CA -1.054 60.305 61.300 0.098 0.000 1.069 94 I CB 0.277 38.312 38.000 0.059 0.000 1.406 94 I HN 0.143 nan 8.210 nan 0.000 0.596 95 Q N 0.731 120.555 119.800 0.041 0.000 2.369 95 Q HA 0.037 4.377 4.340 -0.000 0.000 0.295 95 Q C 1.143 177.060 176.000 -0.138 0.000 1.075 95 Q CA -0.261 55.522 55.803 -0.034 0.000 0.941 95 Q CB 1.178 29.811 28.738 -0.175 0.000 1.260 95 Q HN 0.566 nan 8.270 nan 0.000 0.417 96 V N 1.772 121.476 119.914 -0.350 0.000 2.407 96 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 96 V C 2.041 177.917 176.094 -0.364 0.000 1.055 96 V CA 2.102 63.926 62.300 -0.795 0.000 1.049 96 V CB -1.099 30.385 31.823 -0.566 0.000 0.662 96 V HN 0.958 nan 8.190 nan 0.000 0.455 97 A N -0.070 122.649 122.820 -0.168 0.000 2.032 97 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 97 A C 2.257 179.824 177.584 -0.029 0.000 1.165 97 A CA 2.255 54.242 52.037 -0.084 0.000 0.645 97 A CB -0.464 18.494 19.000 -0.070 0.000 0.807 97 A HN 0.547 nan 8.150 nan 0.000 0.453 98 S N -1.709 113.989 115.700 -0.004 0.000 2.557 98 S HA 0.128 4.598 4.470 -0.000 0.000 0.223 98 S C 1.161 175.862 174.600 0.168 0.000 0.969 98 S CA -0.277 57.961 58.200 0.064 0.000 0.927 98 S CB -0.391 62.827 63.200 0.029 0.000 0.806 98 S HN 0.759 nan 8.310 nan 0.000 0.489 99 H N -0.396 118.685 119.070 0.020 0.000 2.353 99 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 99 H C 1.898 177.264 175.328 0.062 0.000 1.090 99 H CA 1.671 57.738 56.048 0.031 0.000 1.327 99 H CB -0.051 29.728 29.762 0.028 0.000 1.383 99 H HN 0.413 nan 8.280 nan 0.000 0.508 100 Y N 1.844 122.197 120.300 0.089 0.000 2.163 100 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 100 Y C 2.264 178.167 175.900 0.005 0.000 1.136 100 Y CA 1.450 59.564 58.100 0.023 0.000 1.147 100 Y CB -0.043 38.416 38.460 -0.003 0.000 0.987 100 Y HN 0.161 nan 8.280 nan 0.000 0.509 101 E N -1.002 119.237 120.200 0.066 0.000 2.118 101 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 101 E C 2.170 178.734 176.600 -0.059 0.000 0.992 101 E CA 1.762 58.153 56.400 -0.014 0.000 0.804 101 E CB -0.205 29.520 29.700 0.042 0.000 0.741 101 E HN 0.315 nan 8.360 nan 0.000 0.458 102 V N 0.194 120.095 119.914 -0.021 0.000 2.331 102 V HA -0.155 3.965 4.120 -0.000 0.000 0.242 102 V C 2.227 178.280 176.094 -0.070 0.000 1.034 102 V CA 0.916 63.206 62.300 -0.017 0.000 1.027 102 V CB -0.115 31.720 31.823 0.021 0.000 0.667 102 V HN 0.107 nan 8.190 nan 0.000 0.457 103 V N -0.167 119.692 119.914 -0.092 0.000 2.295 103 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 103 V C 2.597 178.586 176.094 -0.174 0.000 1.049 103 V CA 1.914 64.146 62.300 -0.113 0.000 1.024 103 V CB -0.603 31.165 31.823 -0.092 0.000 0.648 103 V HN 0.384 nan 8.190 nan 0.000 0.447 104 M N -0.574 118.852 119.600 -0.290 0.000 2.082 104 M HA -0.119 4.361 4.480 -0.000 0.000 0.258 104 M C 0.294 176.411 176.300 -0.304 0.000 1.071 104 M CA 2.328 57.416 55.300 -0.352 0.000 1.103 104 M CB -2.752 29.493 32.600 -0.591 0.000 1.307 104 M HN 0.271 nan 8.290 nan 0.000 0.409 105 P HA -0.115 nan 4.420 nan 0.000 0.215 105 P C 2.025 179.071 177.300 -0.423 0.000 1.157 105 P CA 1.009 63.849 63.100 -0.433 0.000 0.863 105 P CB -0.279 31.241 31.700 -0.301 0.000 0.787 106 L N -1.036 120.095 121.223 -0.154 0.000 2.043 106 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 106 L C 2.099 178.938 176.870 -0.053 0.000 1.075 106 L CA 1.641 56.483 54.840 0.002 0.000 0.752 106 L CB -0.894 41.185 42.059 0.033 0.000 0.891 106 L HN -0.090 nan 8.230 nan 0.000 0.432 107 L N 0.089 121.241 121.223 -0.119 0.000 2.083 107 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 107 L C 2.491 179.283 176.870 -0.131 0.000 1.083 107 L CA 1.856 56.627 54.840 -0.113 0.000 0.752 107 L CB -1.113 40.868 42.059 -0.130 0.000 0.899 107 L HN 0.431 nan 8.230 nan 0.000 0.433 108 E N -0.626 119.443 120.200 -0.218 0.000 2.028 108 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 108 E C 2.226 178.742 176.600 -0.141 0.000 0.984 108 E CA 1.348 57.606 56.400 -0.237 0.000 0.800 108 E CB -0.429 29.044 29.700 -0.378 0.000 0.758 108 E HN 0.457 nan 8.360 nan 0.000 0.448 109 F N 0.804 120.710 119.950 -0.072 0.000 2.202 109 F HA -0.223 4.304 4.527 -0.000 0.000 0.301 109 F C 2.468 178.220 175.800 -0.079 0.000 1.082 109 F CA 0.902 58.859 58.000 -0.071 0.000 1.313 109 F CB -0.329 38.626 39.000 -0.076 0.000 1.024 109 F HN 0.120 nan 8.300 nan 0.000 0.495 110 S N -0.018 115.733 115.700 0.084 0.000 2.547 110 S HA -0.139 4.330 4.470 -0.000 0.000 0.235 110 S C 1.606 176.194 174.600 -0.019 0.000 0.980 110 S CA 0.565 58.765 58.200 -0.000 0.000 0.941 110 S CB -0.468 62.711 63.200 -0.035 0.000 0.763 110 S HN 0.397 nan 8.310 nan 0.000 0.532 111 K N 1.584 121.980 120.400 -0.007 0.000 2.209 111 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 111 K C 1.122 177.716 176.600 -0.011 0.000 1.048 111 K CA 1.389 57.665 56.287 -0.018 0.000 0.940 111 K CB -0.391 32.098 32.500 -0.018 0.000 0.729 111 K HN 0.601 nan 8.250 nan 0.000 0.451 112 N N 1.173 119.876 118.700 0.005 0.000 2.515 112 N HA -0.086 4.654 4.740 -0.000 0.000 0.191 112 N C -0.099 175.398 175.510 -0.022 0.000 1.182 112 N CA -0.067 52.981 53.050 -0.002 0.000 0.879 112 N CB 0.060 38.552 38.487 0.009 0.000 0.984 112 N HN 0.049 nan 8.380 nan 0.000 0.453 113 N N 0.537 119.216 118.700 -0.035 0.000 2.524 113 N HA 0.229 4.969 4.740 -0.000 0.000 0.261 113 N C -2.349 173.134 175.510 -0.045 0.000 0.998 113 N CA -2.327 50.694 53.050 -0.049 0.000 0.915 113 N CB 1.499 39.938 38.487 -0.080 0.000 1.187 113 N HN -0.185 nan 8.380 nan 0.000 0.507 114 P HA 0.132 nan 4.420 nan 0.000 0.233 114 P C 0.049 177.326 177.300 -0.038 0.000 1.167 114 P CA 0.849 63.929 63.100 -0.033 0.000 0.770 114 P CB 0.329 32.015 31.700 -0.022 0.000 0.837 115 N N -1.071 117.605 118.700 -0.039 0.000 2.325 115 N HA 0.039 4.779 4.740 -0.000 0.000 0.182 115 N C 0.139 175.617 175.510 -0.053 0.000 1.088 115 N CA -0.445 52.584 53.050 -0.035 0.000 0.879 115 N CB -0.082 38.395 38.487 -0.018 0.000 0.983 115 N HN 0.021 nan 8.380 nan 0.000 0.471 116 L N 1.966 123.148 121.223 -0.069 0.000 2.584 116 L HA -0.055 4.285 4.340 -0.000 0.000 0.272 116 L C 0.666 177.455 176.870 -0.134 0.000 1.195 116 L CA 1.061 55.850 54.840 -0.084 0.000 0.920 116 L CB 0.367 42.376 42.059 -0.084 0.000 1.173 116 L HN -0.018 nan 8.230 nan 0.000 0.489 117 K N 4.035 124.316 120.400 -0.199 0.000 2.464 117 K HA 0.220 4.540 4.320 -0.000 0.000 0.206 117 K C -1.075 175.040 176.600 -0.809 0.000 1.186 117 K CA 0.021 56.007 56.287 -0.503 0.000 0.990 117 K CB 0.698 32.829 32.500 -0.615 0.000 1.003 117 K HN 0.505 nan 8.250 nan 0.000 0.562 118 Y N 0.656 120.955 120.300 -0.001 0.000 2.362 118 Y HA 0.318 4.868 4.550 -0.000 0.000 0.326 118 Y C -1.149 174.742 175.900 -0.015 0.000 1.083 118 Y CA -1.265 56.828 58.100 -0.013 0.000 1.073 118 Y CB 1.641 40.092 38.460 -0.014 0.000 1.211 118 Y HN -0.200 nan 8.280 nan 0.000 0.433 119 L N 5.131 126.419 121.223 0.108 0.000 2.287 119 L HA 0.561 4.901 4.340 -0.000 0.000 0.287 119 L C -1.673 175.266 176.870 0.114 0.000 1.022 119 L CA -0.752 54.135 54.840 0.079 0.000 0.814 119 L CB 0.526 42.596 42.059 0.019 0.000 1.217 119 L HN 0.656 nan 8.230 nan 0.000 0.420 120 F N 5.897 125.810 119.950 -0.063 0.000 2.477 120 F HA 0.725 5.252 4.527 -0.000 0.000 0.335 120 F C -1.100 174.643 175.800 -0.094 0.000 1.130 120 F CA -0.839 57.104 58.000 -0.094 0.000 0.948 120 F CB 1.598 40.498 39.000 -0.167 0.000 1.154 120 F HN 0.252 nan 8.300 nan 0.000 0.439 121 V N 4.509 124.738 119.914 0.525 0.000 2.735 121 V HA 0.268 4.388 4.120 -0.000 0.000 0.310 121 V C -0.556 175.733 176.094 0.326 0.000 1.061 121 V CA -0.887 61.538 62.300 0.207 0.000 0.913 121 V CB 2.016 33.889 31.823 0.084 0.000 1.005 121 V HN 0.702 nan 8.190 nan 0.000 0.428 122 E N 2.831 123.156 120.200 0.209 0.000 2.366 122 E HA 0.117 4.467 4.350 -0.000 0.000 0.266 122 E C -0.621 176.208 176.600 0.383 0.000 1.051 122 E CA -0.250 56.336 56.400 0.311 0.000 0.884 122 E CB 0.831 30.667 29.700 0.226 0.000 1.006 122 E HN 0.656 nan 8.360 nan 0.000 0.417 123 W N 3.757 125.158 121.300 0.167 0.000 2.184 123 W HA 0.421 5.081 4.660 -0.000 0.000 0.338 123 W C -0.212 176.312 176.519 0.009 0.000 1.257 123 W CA -0.640 56.736 57.345 0.051 0.000 1.243 123 W CB 0.587 29.975 29.460 -0.121 0.000 1.122 123 W HN 0.630 nan 8.180 nan 0.000 0.585 124 A N 4.128 126.342 122.820 -1.011 0.000 2.547 124 A HA -0.024 4.296 4.320 -0.000 0.000 0.233 124 A C 0.552 177.881 177.584 -0.425 0.000 1.067 124 A CA 0.027 51.138 52.037 -1.543 0.000 0.763 124 A CB 0.555 18.830 19.000 -1.208 0.000 1.007 124 A HN 0.856 nan 8.150 nan 0.000 0.506 125 L N 1.059 122.208 121.223 -0.124 0.000 2.209 125 L HA 0.441 4.781 4.340 -0.000 0.000 0.207 125 L C 0.971 177.967 176.870 0.210 0.000 1.094 125 L CA 2.331 57.329 54.840 0.262 0.000 0.790 125 L CB -0.596 41.686 42.059 0.371 0.000 0.932 125 L HN 1.014 nan 8.230 nan 0.000 0.447 126 A N -3.066 119.762 122.820 0.015 0.000 2.534 126 A HA 0.420 4.740 4.320 -0.000 0.000 0.300 126 A C 0.356 177.845 177.584 -0.158 0.000 1.223 126 A CA 0.111 52.088 52.037 -0.099 0.000 0.666 126 A CB 0.104 19.000 19.000 -0.172 0.000 1.316 126 A HN -0.004 nan 8.150 nan 0.000 0.468 127 C N 0.948 120.149 119.300 -0.165 0.000 2.799 127 C HA 0.567 5.027 4.460 -0.000 0.000 0.267 127 C C 0.933 175.833 174.990 -0.150 0.000 1.257 127 C CA 0.635 59.565 59.018 -0.146 0.000 1.702 127 C CB -1.422 26.239 27.740 -0.133 0.000 1.934 127 C HN 1.004 nan 8.230 nan 0.000 0.594 128 S N -1.556 114.024 115.700 -0.199 0.000 2.567 128 S HA 0.341 4.811 4.470 -0.000 0.000 0.270 128 S C 0.106 174.570 174.600 -0.227 0.000 1.152 128 S CA -0.611 57.486 58.200 -0.172 0.000 0.835 128 S CB 0.462 63.562 63.200 -0.166 0.000 1.115 128 S HN 0.067 nan 8.310 nan 0.000 0.459 129 L N 0.825 121.976 121.223 -0.120 0.000 2.021 129 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 129 L C 1.859 178.656 176.870 -0.121 0.000 1.074 129 L CA 2.368 57.152 54.840 -0.095 0.000 0.760 129 L CB -0.700 41.367 42.059 0.014 0.000 0.889 129 L HN 0.844 nan 8.230 nan 0.000 0.433 130 D N -0.542 119.791 120.400 -0.112 0.000 2.087 130 D HA -0.250 4.390 4.640 -0.000 0.000 0.192 130 D C 2.164 178.370 176.300 -0.156 0.000 0.993 130 D CA 1.456 55.391 54.000 -0.108 0.000 0.828 130 D CB -0.240 40.490 40.800 -0.116 0.000 0.968 130 D HN 0.472 nan 8.370 nan 0.000 0.448 131 Q N 0.265 119.905 119.800 -0.266 0.000 2.152 131 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 131 Q C 2.194 178.115 176.000 -0.132 0.000 0.985 131 Q CA 1.510 57.097 55.803 -0.360 0.000 0.863 131 Q CB -0.153 28.312 28.738 -0.454 0.000 0.904 131 Q HN 0.234 nan 8.270 nan 0.000 0.422 132 A N 1.279 123.980 122.820 -0.199 0.000 1.877 132 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 132 A C 1.963 179.548 177.584 0.002 0.000 1.186 132 A CA 1.376 53.312 52.037 -0.168 0.000 0.620 132 A CB -0.370 18.362 19.000 -0.448 0.000 0.822 132 A HN 0.234 nan 8.150 nan 0.000 0.443 133 E N 0.281 120.479 120.200 -0.003 0.000 2.077 133 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 133 E C 2.414 179.085 176.600 0.118 0.000 0.989 133 E CA 1.400 57.840 56.400 0.067 0.000 0.800 133 E CB -0.472 29.258 29.700 0.049 0.000 0.746 133 E HN 0.579 nan 8.360 nan 0.000 0.452 134 S N 1.213 116.971 115.700 0.098 0.000 2.351 134 S HA -0.149 4.321 4.470 -0.000 0.000 0.220 134 S C 2.191 176.883 174.600 0.155 0.000 1.035 134 S CA 1.103 59.393 58.200 0.149 0.000 1.031 134 S CB -0.337 63.016 63.200 0.254 0.000 0.928 134 S HN 0.227 nan 8.310 nan 0.000 0.433 135 I N 0.152 120.836 120.570 0.190 0.000 2.163 135 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 135 I C 2.330 178.497 176.117 0.084 0.000 1.085 135 I CA 1.782 63.159 61.300 0.129 0.000 1.347 135 I CB -0.607 37.485 38.000 0.154 0.000 1.044 135 I HN 0.299 nan 8.210 nan 0.000 0.408 136 Y N 2.053 122.371 120.300 0.031 0.000 2.097 136 Y HA -0.338 4.212 4.550 -0.000 0.000 0.282 136 Y C 2.701 178.602 175.900 0.001 0.000 1.152 136 Y CA 2.094 60.202 58.100 0.013 0.000 1.136 136 Y CB -0.330 38.135 38.460 0.007 0.000 0.975 136 Y HN -0.020 nan 8.280 nan 0.000 0.498 137 K N 0.035 120.442 120.400 0.011 0.000 2.009 137 K HA -0.234 4.085 4.320 -0.000 0.000 0.210 137 K C 2.292 178.802 176.600 -0.149 0.000 1.049 137 K CA 1.551 57.794 56.287 -0.072 0.000 0.929 137 K CB -0.589 31.939 32.500 0.046 0.000 0.714 137 K HN 0.412 nan 8.250 nan 0.000 0.440 138 A N 0.619 123.385 122.820 -0.090 0.000 1.986 138 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 138 A C 2.200 179.696 177.584 -0.146 0.000 1.171 138 A CA 2.122 54.096 52.037 -0.105 0.000 0.640 138 A CB -0.668 18.279 19.000 -0.089 0.000 0.811 138 A HN 0.531 nan 8.150 nan 0.000 0.451 139 A N -0.628 122.076 122.820 -0.194 0.000 1.903 139 A HA 0.385 4.705 4.320 -0.000 0.000 0.213 139 A C 2.473 179.892 177.584 -0.275 0.000 1.185 139 A CA 1.446 53.357 52.037 -0.209 0.000 0.628 139 A CB -0.941 17.947 19.000 -0.187 0.000 0.830 139 A HN 0.997 nan 8.150 nan 0.000 0.446 140 A N 0.956 123.504 122.820 -0.454 0.000 1.933 140 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 140 A C 1.893 179.344 177.584 -0.222 0.000 1.175 140 A CA 2.098 53.877 52.037 -0.431 0.000 0.628 140 A CB -0.540 18.069 19.000 -0.652 0.000 0.814 140 A HN 0.723 nan 8.150 nan 0.000 0.444 141 E N -0.170 119.921 120.200 -0.181 0.000 2.216 141 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 141 E C 1.864 178.404 176.600 -0.100 0.000 0.988 141 E CA 1.295 57.627 56.400 -0.113 0.000 0.834 141 E CB -0.297 29.349 29.700 -0.089 0.000 0.772 141 E HN 0.434 nan 8.360 nan 0.000 0.479 142 R N 1.111 121.542 120.500 -0.116 0.000 2.148 142 R HA 0.039 4.379 4.340 -0.000 0.000 0.227 142 R C 1.302 177.545 176.300 -0.094 0.000 1.103 142 R CA 1.396 57.437 56.100 -0.099 0.000 0.983 142 R CB -0.703 29.535 30.300 -0.104 0.000 0.874 142 R HN 0.387 nan 8.270 nan 0.000 0.451 143 G N -0.209 108.527 108.800 -0.107 0.000 2.171 143 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.238 143 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.238 143 G C -0.119 174.721 174.900 -0.100 0.000 1.039 143 G CA 0.256 45.299 45.100 -0.094 0.000 0.759 143 G HN 0.609 nan 8.290 nan 0.000 0.501 144 V N -2.879 116.967 119.914 -0.114 0.000 2.732 144 V HA 0.861 4.981 4.120 -0.000 0.000 0.310 144 V C 0.432 176.455 176.094 -0.119 0.000 1.053 144 V CA -1.274 60.953 62.300 -0.123 0.000 0.957 144 V CB 1.961 33.717 31.823 -0.111 0.000 1.018 144 V HN 0.430 nan 8.190 nan 0.000 0.452 145 Q N 3.020 122.745 119.800 -0.126 0.000 2.281 145 Q HA 0.386 4.726 4.340 -0.000 0.000 0.267 145 Q C 0.221 176.215 176.000 -0.010 0.000 1.053 145 Q CA 0.460 56.212 55.803 -0.085 0.000 0.905 145 Q CB 0.303 29.058 28.738 0.027 0.000 1.195 145 Q HN 1.169 nan 8.270 nan 0.000 0.398 146 T N 1.608 116.128 114.554 -0.057 0.000 2.934 146 T HA 0.773 5.123 4.350 -0.000 0.000 0.283 146 T C 0.064 174.759 174.700 -0.008 0.000 1.005 146 T CA -0.746 61.345 62.100 -0.016 0.000 1.041 146 T CB 0.779 69.646 68.868 -0.003 0.000 1.042 146 T HN 0.525 nan 8.240 nan 0.000 0.505 147 I N 1.163 121.688 120.570 -0.074 0.000 2.656 147 I HA 0.524 4.694 4.170 -0.000 0.000 0.292 147 I C -1.303 174.708 176.117 -0.178 0.000 1.144 147 I CA -1.086 60.062 61.300 -0.253 0.000 1.038 147 I CB 2.264 39.751 38.000 -0.854 0.000 1.244 147 I HN 0.611 nan 8.210 nan 0.000 0.420 148 I N 3.338 123.855 120.570 -0.088 0.000 2.509 148 I HA 0.335 4.505 4.170 -0.000 0.000 0.293 148 I C 0.526 176.748 176.117 0.174 0.000 1.020 148 I CA 0.143 61.520 61.300 0.129 0.000 1.088 148 I CB 2.252 40.356 38.000 0.172 0.000 1.267 148 I HN 0.528 nan 8.210 nan 0.000 0.430 149 S N 7.264 123.228 115.700 0.441 0.000 3.544 149 S HA 0.261 4.731 4.470 -0.000 0.000 0.227 149 S C 0.304 175.117 174.600 0.355 0.000 1.387 149 S CA -0.296 58.193 58.200 0.482 0.000 1.182 149 S CB -1.090 62.442 63.200 0.554 0.000 1.243 149 S HN 0.513 nan 8.310 nan 0.000 0.467 150 L N 3.115 124.451 121.223 0.189 0.000 2.648 150 L HA 0.177 4.517 4.340 -0.000 0.000 0.238 150 L C 1.285 178.215 176.870 0.099 0.000 1.316 150 L CA -0.435 54.476 54.840 0.118 0.000 1.241 150 L CB 0.061 42.055 42.059 -0.107 0.000 1.499 150 L HN 0.458 nan 8.230 nan 0.000 0.411 151 Q N 0.104 119.998 119.800 0.158 0.000 2.368 151 Q HA -0.141 4.199 4.340 -0.000 0.000 0.210 151 Q C 2.210 178.265 176.000 0.091 0.000 0.982 151 Q CA 1.175 57.050 55.803 0.121 0.000 0.884 151 Q CB -0.377 28.453 28.738 0.153 0.000 0.933 151 Q HN 0.638 nan 8.270 nan 0.000 0.460 152 G N 1.807 110.651 108.800 0.074 0.000 2.547 152 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.221 152 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.221 152 G C 1.259 176.198 174.900 0.066 0.000 1.140 152 G CA 0.813 45.958 45.100 0.076 0.000 0.760 152 G HN 0.321 nan 8.290 nan 0.000 0.583 153 R N -0.091 120.388 120.500 -0.035 0.000 2.357 153 R HA 0.042 4.382 4.340 -0.000 0.000 0.202 153 R C 1.029 177.353 176.300 0.039 0.000 1.047 153 R CA 0.603 56.615 56.100 -0.146 0.000 1.034 153 R CB 0.073 30.051 30.300 -0.537 0.000 0.875 153 R HN 0.185 nan 8.270 nan 0.000 0.473 154 K N -0.526 119.933 120.400 0.098 0.000 2.477 154 K HA 0.120 4.440 4.320 -0.000 0.000 0.208 154 K C 0.146 176.838 176.600 0.154 0.000 1.117 154 K CA -0.021 56.350 56.287 0.140 0.000 1.039 154 K CB 1.173 33.757 32.500 0.141 0.000 0.937 154 K HN -0.130 nan 8.250 nan 0.000 0.570 155 S N 2.839 118.636 115.700 0.163 0.000 2.537 155 S HA 0.071 4.541 4.470 -0.000 0.000 0.286 155 S C -1.665 172.976 174.600 0.068 0.000 1.299 155 S CA -1.061 57.242 58.200 0.171 0.000 1.067 155 S CB 0.809 64.153 63.200 0.241 0.000 0.864 155 S HN -0.061 nan 8.310 nan 0.000 0.494 156 P HA -0.108 nan 4.420 nan 0.000 0.216 156 P C 0.528 177.745 177.300 -0.138 0.000 1.150 156 P CA 1.449 64.414 63.100 -0.224 0.000 0.837 156 P CB -0.038 31.341 31.700 -0.536 0.000 0.786 157 Y N -1.306 119.045 120.300 0.085 0.000 2.181 157 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 157 Y C 2.164 178.119 175.900 0.090 0.000 1.146 157 Y CA 0.381 58.558 58.100 0.128 0.000 1.164 157 Y CB -1.098 37.438 38.460 0.128 0.000 0.982 157 Y HN -0.133 nan 8.280 nan 0.000 0.515 158 I N -0.236 120.480 120.570 0.243 0.000 2.394 158 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 158 I C 2.068 178.277 176.117 0.153 0.000 1.136 158 I CA 1.340 62.753 61.300 0.188 0.000 1.425 158 I CB -0.657 37.465 38.000 0.203 0.000 1.079 158 I HN 0.208 nan 8.210 nan 0.000 0.425 159 L N -0.946 120.365 121.223 0.148 0.000 2.109 159 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 159 L C 2.695 179.609 176.870 0.072 0.000 1.086 159 L CA 0.760 55.701 54.840 0.168 0.000 0.760 159 L CB -0.543 41.614 42.059 0.164 0.000 0.910 159 L HN 0.104 nan 8.230 nan 0.000 0.437 160 R N 0.440 120.923 120.500 -0.028 0.000 2.070 160 R HA -0.132 4.208 4.340 -0.000 0.000 0.233 160 R C 2.328 178.521 176.300 -0.178 0.000 1.137 160 R CA 1.673 57.672 56.100 -0.168 0.000 0.945 160 R CB -0.809 29.328 30.300 -0.271 0.000 0.845 160 R HN 0.347 nan 8.270 nan 0.000 0.430 161 A N 1.230 123.993 122.820 -0.096 0.000 1.948 161 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 161 A C 2.212 179.737 177.584 -0.099 0.000 1.177 161 A CA 2.008 53.982 52.037 -0.106 0.000 0.636 161 A CB -0.440 18.552 19.000 -0.014 0.000 0.815 161 A HN 0.337 nan 8.150 nan 0.000 0.449 162 K N -0.375 119.999 120.400 -0.042 0.000 2.025 162 K HA -0.167 4.152 4.320 -0.000 0.000 0.207 162 K C 1.989 178.625 176.600 0.061 0.000 1.049 162 K CA 1.527 57.782 56.287 -0.053 0.000 0.933 162 K CB -0.204 32.238 32.500 -0.097 0.000 0.714 162 K HN 0.627 nan 8.250 nan 0.000 0.438 163 E N 0.677 120.941 120.200 0.107 0.000 2.049 163 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 163 E C 2.142 178.699 176.600 -0.072 0.000 1.007 163 E CA 1.577 57.990 56.400 0.022 0.000 0.809 163 E CB -0.169 29.434 29.700 -0.160 0.000 0.749 163 E HN 0.297 nan 8.360 nan 0.000 0.450 164 L N 0.630 121.737 121.223 -0.194 0.000 1.989 164 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 164 L C 2.571 179.406 176.870 -0.058 0.000 1.071 164 L CA 1.187 55.883 54.840 -0.242 0.000 0.749 164 L CB -0.451 41.328 42.059 -0.467 0.000 0.890 164 L HN 0.173 nan 8.230 nan 0.000 0.431 165 I N -0.279 120.249 120.570 -0.070 0.000 2.286 165 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 165 I C 2.674 178.770 176.117 -0.034 0.000 1.115 165 I CA 1.650 62.923 61.300 -0.044 0.000 1.392 165 I CB -0.352 37.594 38.000 -0.090 0.000 1.065 165 I HN 0.362 nan 8.210 nan 0.000 0.418 166 S N -0.105 115.577 115.700 -0.030 0.000 2.522 166 S HA -0.106 4.363 4.470 -0.000 0.000 0.227 166 S C 1.583 176.195 174.600 0.020 0.000 0.986 166 S CA 0.399 58.590 58.200 -0.015 0.000 0.929 166 S CB -0.238 62.973 63.200 0.018 0.000 0.769 166 S HN 0.526 nan 8.310 nan 0.000 0.529 167 Q N 0.617 120.438 119.800 0.035 0.000 2.222 167 Q HA 0.359 4.699 4.340 -0.000 0.000 0.206 167 Q C 0.994 177.039 176.000 0.074 0.000 0.877 167 Q CA 0.100 55.935 55.803 0.054 0.000 0.958 167 Q CB 0.226 29.000 28.738 0.061 0.000 1.075 167 Q HN 0.714 nan 8.270 nan 0.000 0.483 168 G N 0.641 109.474 108.800 0.056 0.000 2.179 168 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.257 168 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.257 168 G C 0.264 175.205 174.900 0.069 0.000 1.010 168 G CA 0.572 45.698 45.100 0.042 0.000 0.736 168 G HN 0.572 nan 8.290 nan 0.000 0.513 169 Y N 0.408 120.697 120.300 -0.018 0.000 2.352 169 Y HA 0.128 4.678 4.550 -0.000 0.000 0.292 169 Y C 2.498 178.411 175.900 0.022 0.000 1.136 169 Y CA 1.916 60.016 58.100 -0.000 0.000 1.227 169 Y CB 0.152 38.601 38.460 -0.018 0.000 0.991 169 Y HN 0.589 nan 8.280 nan 0.000 0.545 170 I N -2.505 118.176 120.570 0.185 0.000 3.941 170 I HA 0.511 4.681 4.170 -0.000 0.000 0.335 170 I C 0.989 177.140 176.117 0.057 0.000 1.402 170 I CA 0.208 61.583 61.300 0.126 0.000 1.112 170 I CB -0.322 37.754 38.000 0.126 0.000 1.043 170 I HN 0.155 nan 8.210 nan 0.000 0.395 171 G N 1.830 110.649 108.800 0.032 0.000 2.645 171 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.246 171 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.246 171 G C -0.713 174.192 174.900 0.009 0.000 1.322 171 G CA 0.056 45.162 45.100 0.011 0.000 0.898 171 G HN 0.465 nan 8.290 nan 0.000 0.573 172 D N 0.047 120.448 120.400 0.002 0.000 2.362 172 D HA 0.415 5.055 4.640 -0.000 0.000 0.242 172 D C 0.963 177.264 176.300 0.001 0.000 1.132 172 D CA 0.149 54.146 54.000 -0.006 0.000 0.907 172 D CB 0.732 41.528 40.800 -0.007 0.000 1.195 172 D HN 0.493 nan 8.370 nan 0.000 0.429 173 I N 2.199 122.763 120.570 -0.011 0.000 2.395 173 I HA 0.009 4.178 4.170 -0.000 0.000 0.289 173 I C 1.747 177.872 176.117 0.015 0.000 1.023 173 I CA -0.270 61.029 61.300 -0.002 0.000 1.350 173 I CB 0.760 38.742 38.000 -0.031 0.000 1.409 173 I HN 0.308 nan 8.210 nan 0.000 0.507 174 N N 3.726 122.453 118.700 0.045 0.000 2.428 174 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 174 N C 0.175 175.724 175.510 0.064 0.000 1.028 174 N CA 0.729 53.809 53.050 0.050 0.000 0.877 174 N CB 0.645 39.166 38.487 0.057 0.000 1.064 174 N HN 0.762 nan 8.380 nan 0.000 0.434 175 S N -0.769 114.997 115.700 0.110 0.000 2.643 175 S HA 0.646 5.115 4.470 -0.000 0.000 0.270 175 S C -1.123 173.570 174.600 0.156 0.000 1.166 175 S CA -0.894 57.383 58.200 0.127 0.000 0.815 175 S CB 1.810 65.089 63.200 0.130 0.000 1.139 175 S HN 0.062 nan 8.310 nan 0.000 0.472 176 I N 0.681 121.334 120.570 0.139 0.000 2.692 176 I HA 0.499 4.669 4.170 -0.000 0.000 0.293 176 I C -1.473 174.715 176.117 0.119 0.000 1.200 176 I CA -0.509 60.840 61.300 0.083 0.000 1.036 176 I CB 2.472 40.502 38.000 0.050 0.000 1.258 176 I HN 0.673 nan 8.210 nan 0.000 0.421 177 E N 5.650 125.902 120.200 0.085 0.000 2.256 177 E HA 0.738 5.088 4.350 -0.000 0.000 0.267 177 E C -1.198 175.439 176.600 0.062 0.000 0.892 177 E CA -0.477 55.983 56.400 0.100 0.000 0.775 177 E CB 3.001 32.767 29.700 0.110 0.000 1.207 177 E HN 0.357 nan 8.360 nan 0.000 0.420 178 I N 1.082 121.695 120.570 0.072 0.000 2.769 178 I HA 0.803 4.973 4.170 -0.000 0.000 0.298 178 I C -1.103 174.946 176.117 -0.114 0.000 1.128 178 I CA -1.127 60.180 61.300 0.012 0.000 1.031 178 I CB 2.124 40.190 38.000 0.110 0.000 1.235 178 I HN 0.565 nan 8.210 nan 0.000 0.423 179 A N 3.241 125.904 122.820 -0.262 0.000 2.459 179 A HA 0.887 5.207 4.320 -0.000 0.000 0.296 179 A C -0.719 176.493 177.584 -0.620 0.000 1.039 179 A CA -0.363 51.418 52.037 -0.427 0.000 0.698 179 A CB 1.794 20.662 19.000 -0.219 0.000 1.261 179 A HN 0.892 nan 8.150 nan 0.000 0.405 180 G N 0.566 108.737 108.800 -1.048 0.000 2.766 180 G HA2 0.625 4.585 3.960 -0.000 0.000 0.288 180 G HA3 0.625 4.585 3.960 -0.000 0.000 0.288 180 G C -1.638 173.052 174.900 -0.349 0.000 1.408 180 G CA -0.581 44.076 45.100 -0.737 0.000 0.852 180 G HN 0.681 nan 8.290 nan 0.000 0.487 181 N N -0.780 117.800 118.700 -0.201 0.000 2.371 181 N HA 0.313 5.053 4.740 -0.000 0.000 0.291 181 N C 0.996 176.272 175.510 -0.389 0.000 1.053 181 N CA 0.090 53.006 53.050 -0.223 0.000 0.870 181 N CB 2.111 40.440 38.487 -0.263 0.000 1.503 181 N HN 0.605 nan 8.380 nan 0.000 0.485 182 G N 1.127 109.813 108.800 -0.190 0.000 2.484 182 G HA2 0.146 4.106 3.960 -0.000 0.000 0.218 182 G HA3 0.146 4.106 3.960 -0.000 0.000 0.218 182 G C 1.004 175.610 174.900 -0.491 0.000 1.130 182 G CA 1.071 46.072 45.100 -0.166 0.000 0.784 182 G HN 0.981 nan 8.290 nan 0.000 0.543 183 G N -0.481 107.989 108.800 -0.550 0.000 3.757 183 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.215 183 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.215 183 G C 1.153 175.723 174.900 -0.550 0.000 1.411 183 G CA 0.467 45.109 45.100 -0.764 0.000 0.896 183 G HN 0.560 nan 8.290 nan 0.000 0.581 184 W N 0.524 121.637 121.300 -0.311 0.000 3.077 184 W HA 0.554 5.214 4.660 -0.000 0.000 0.266 184 W C 1.073 177.423 176.519 -0.281 0.000 1.300 184 W CA -0.158 56.955 57.345 -0.387 0.000 1.586 184 W CB 0.120 29.180 29.460 -0.666 0.000 1.103 184 W HN 0.309 nan 8.180 nan 0.000 0.652 185 Y N 1.025 121.480 120.300 0.257 0.000 2.833 185 Y HA 0.476 5.026 4.550 -0.000 0.000 0.339 185 Y C 1.300 177.245 175.900 0.075 0.000 1.032 185 Y CA -0.799 57.423 58.100 0.204 0.000 1.450 185 Y CB -0.443 38.107 38.460 0.149 0.000 1.296 185 Y HN -0.136 nan 8.280 nan 0.000 0.535 186 G N -0.855 108.037 108.800 0.154 0.000 2.630 186 G HA2 0.040 4.000 3.960 -0.000 0.000 0.223 186 G HA3 0.040 4.000 3.960 -0.000 0.000 0.223 186 G C -0.002 174.887 174.900 -0.018 0.000 1.434 186 G CA -0.345 44.784 45.100 0.049 0.000 1.057 186 G HN 0.331 nan 8.290 nan 0.000 0.570 187 Y N 0.065 120.426 120.300 0.101 0.000 2.516 187 Y HA 0.205 4.755 4.550 -0.000 0.000 0.291 187 Y C 1.297 177.237 175.900 0.066 0.000 1.131 187 Y CA 0.624 58.771 58.100 0.079 0.000 1.281 187 Y CB 0.305 38.799 38.460 0.057 0.000 1.013 187 Y HN 0.266 nan 8.280 nan 0.000 0.554 188 E N 0.250 120.569 120.200 0.198 0.000 2.256 188 E HA 0.472 4.822 4.350 -0.000 0.000 0.267 188 E C -0.745 175.911 176.600 0.093 0.000 0.892 188 E CA -1.058 55.418 56.400 0.126 0.000 0.775 188 E CB 2.376 32.146 29.700 0.117 0.000 1.207 188 E HN -0.055 nan 8.360 nan 0.000 0.420 189 R N 2.581 123.098 120.500 0.029 0.000 2.575 189 R HA 0.408 4.748 4.340 -0.000 0.000 0.293 189 R C -2.802 173.494 176.300 -0.007 0.000 0.983 189 R CA -2.152 53.937 56.100 -0.018 0.000 0.887 189 R CB 1.571 31.731 30.300 -0.232 0.000 1.184 189 R HN 0.249 nan 8.270 nan 0.000 0.445 190 P HA 0.020 nan 4.420 nan 0.000 0.275 190 P C 0.703 178.000 177.300 -0.004 0.000 1.228 190 P CA -0.402 62.712 63.100 0.023 0.000 0.786 190 P CB 0.972 32.699 31.700 0.046 0.000 0.927 191 V N 2.081 121.994 119.914 -0.002 0.000 2.594 191 V HA -0.191 3.929 4.120 -0.000 0.000 0.253 191 V C 1.784 177.877 176.094 -0.002 0.000 1.069 191 V CA 1.553 63.847 62.300 -0.009 0.000 1.082 191 V CB -1.196 30.625 31.823 -0.002 0.000 0.680 191 V HN 0.529 nan 8.190 nan 0.000 0.469 192 K N 1.313 121.715 120.400 0.003 0.000 2.486 192 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 192 K C 0.906 177.509 176.600 0.005 0.000 1.033 192 K CA 0.390 56.680 56.287 0.005 0.000 1.004 192 K CB -0.109 32.393 32.500 0.003 0.000 0.798 192 K HN 0.671 nan 8.250 nan 0.000 0.495 193 S N 2.650 118.355 115.700 0.008 0.000 2.489 193 S HA 0.329 4.799 4.470 -0.000 0.000 0.277 193 S C -2.560 172.090 174.600 0.084 0.000 1.230 193 S CA -1.627 56.585 58.200 0.021 0.000 1.053 193 S CB 0.961 64.194 63.200 0.053 0.000 0.955 193 S HN -0.061 nan 8.310 nan 0.000 0.488 194 P HA 0.101 nan 4.420 nan 0.000 0.264 194 P C 0.468 177.878 177.300 0.183 0.000 1.193 194 P CA -0.417 62.772 63.100 0.148 0.000 0.763 194 P CB 0.344 32.192 31.700 0.248 0.000 0.810 195 K N 2.399 122.926 120.400 0.213 0.000 2.555 195 K HA -0.153 4.167 4.320 -0.000 0.000 0.193 195 K C 1.236 177.996 176.600 0.267 0.000 1.032 195 K CA 0.973 57.411 56.287 0.252 0.000 1.004 195 K CB -0.750 31.835 32.500 0.142 0.000 0.804 195 K HN 0.513 nan 8.250 nan 0.000 0.496 196 Y N 0.391 120.764 120.300 0.121 0.000 2.457 196 Y HA 0.112 4.662 4.550 -0.000 0.000 0.292 196 Y C 1.685 177.597 175.900 0.019 0.000 1.125 196 Y CA -0.035 58.099 58.100 0.056 0.000 1.254 196 Y CB -0.257 38.209 38.460 0.010 0.000 1.012 196 Y HN 0.151 nan 8.280 nan 0.000 0.555 197 I N -1.986 118.172 120.570 -0.687 0.000 3.564 197 I HA 0.039 4.209 4.170 -0.000 0.000 0.294 197 I C 0.240 176.113 176.117 -0.407 0.000 1.289 197 I CA 0.639 61.548 61.300 -0.652 0.000 1.325 197 I CB -0.413 37.050 38.000 -0.896 0.000 1.039 197 I HN 0.138 nan 8.210 nan 0.000 0.474 198 Y N 1.256 121.580 120.300 0.039 0.000 2.481 198 Y HA 0.421 4.971 4.550 -0.000 0.000 0.247 198 Y C 0.388 176.320 175.900 0.053 0.000 1.151 198 Y CA -0.530 57.645 58.100 0.126 0.000 1.238 198 Y CB 0.364 38.900 38.460 0.126 0.000 1.179 198 Y HN 0.204 nan 8.280 nan 0.000 0.524 199 E N 1.153 121.438 120.200 0.142 0.000 2.191 199 E HA 0.293 4.643 4.350 -0.000 0.000 0.274 199 E C -0.652 175.969 176.600 0.036 0.000 0.948 199 E CA -0.887 55.569 56.400 0.093 0.000 0.802 199 E CB 2.377 32.137 29.700 0.101 0.000 1.137 199 E HN 0.129 nan 8.360 nan 0.000 0.397 200 I N 1.276 121.852 120.570 0.011 0.000 2.892 200 I HA 0.086 4.256 4.170 -0.000 0.000 0.287 200 I C 1.082 177.177 176.117 -0.037 0.000 1.205 200 I CA 1.364 62.645 61.300 -0.031 0.000 1.409 200 I CB 0.278 38.253 38.000 -0.042 0.000 1.367 200 I HN 0.861 nan 8.210 nan 0.000 0.597 201 G N 4.559 113.316 108.800 -0.072 0.000 2.176 201 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.253 201 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.253 201 G C 0.481 175.347 174.900 -0.058 0.000 0.979 201 G CA 0.580 45.633 45.100 -0.077 0.000 0.641 201 G HN 0.785 nan 8.290 nan 0.000 0.530 202 N N 0.507 119.188 118.700 -0.031 0.000 2.270 202 N HA 0.402 5.142 4.740 -0.000 0.000 0.198 202 N C 1.659 177.143 175.510 -0.044 0.000 1.117 202 N CA 0.565 53.613 53.050 -0.003 0.000 0.845 202 N CB 0.181 38.727 38.487 0.098 0.000 0.980 202 N HN 1.177 nan 8.380 nan 0.000 0.486 203 G N 0.553 109.302 108.800 -0.085 0.000 2.155 203 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 203 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 203 G C -0.209 174.606 174.900 -0.142 0.000 0.983 203 G CA 0.142 45.162 45.100 -0.133 0.000 0.676 203 G HN 0.219 nan 8.290 nan 0.000 0.528 204 V N 1.180 121.049 119.914 -0.074 0.000 2.577 204 V HA 0.705 4.825 4.120 -0.000 0.000 0.303 204 V C -0.361 175.738 176.094 0.009 0.000 1.042 204 V CA 0.234 62.509 62.300 -0.041 0.000 0.872 204 V CB 2.108 33.907 31.823 -0.040 0.000 0.998 204 V HN 0.838 nan 8.190 nan 0.000 0.423 205 D N 3.169 123.610 120.400 0.067 0.000 2.808 205 D HA 0.134 4.774 4.640 -0.000 0.000 0.294 205 D C 0.331 176.687 176.300 0.094 0.000 1.278 205 D CA -0.799 53.208 54.000 0.012 0.000 0.756 205 D CB 0.894 41.651 40.800 -0.071 0.000 1.271 205 D HN 0.282 nan 8.370 nan 0.000 0.425 206 L N 0.541 121.736 121.223 -0.046 0.000 2.043 206 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 206 L C 1.521 178.394 176.870 0.005 0.000 1.075 206 L CA 1.883 56.759 54.840 0.060 0.000 0.752 206 L CB -0.529 41.512 42.059 -0.030 0.000 0.891 206 L HN 0.562 nan 8.230 nan 0.000 0.432 207 V N -1.084 118.817 119.914 -0.022 0.000 2.273 207 V HA -0.215 3.905 4.120 -0.000 0.000 0.242 207 V C 2.413 178.592 176.094 0.142 0.000 1.035 207 V CA 2.055 64.323 62.300 -0.053 0.000 1.013 207 V CB -0.739 30.947 31.823 -0.227 0.000 0.652 207 V HN 0.532 nan 8.190 nan 0.000 0.452 208 T N -0.411 114.249 114.554 0.176 0.000 2.708 208 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 208 T C 1.829 176.666 174.700 0.229 0.000 1.037 208 T CA 2.130 64.334 62.100 0.173 0.000 1.146 208 T CB -0.299 68.591 68.868 0.035 0.000 0.865 208 T HN 0.531 nan 8.240 nan 0.000 0.435 209 T N 1.636 116.301 114.554 0.185 0.000 2.739 209 T HA -0.020 4.330 4.350 -0.000 0.000 0.246 209 T C 2.407 177.334 174.700 0.378 0.000 1.058 209 T CA 1.304 63.572 62.100 0.280 0.000 1.184 209 T CB -0.839 68.161 68.868 0.221 0.000 0.887 209 T HN 0.292 nan 8.240 nan 0.000 0.408 210 T N 2.309 117.063 114.554 0.332 0.000 2.643 210 T HA -0.067 4.283 4.350 -0.000 0.000 0.264 210 T C 1.663 176.391 174.700 0.048 0.000 1.045 210 T CA 1.385 63.672 62.100 0.312 0.000 1.155 210 T CB -0.617 68.389 68.868 0.230 0.000 0.863 210 T HN 0.288 nan 8.240 nan 0.000 0.420 211 F N 2.106 121.801 119.950 -0.425 0.000 2.134 211 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 211 F C 2.365 177.968 175.800 -0.328 0.000 1.097 211 F CA 1.280 58.803 58.000 -0.795 0.000 1.264 211 F CB -1.012 37.453 39.000 -0.891 0.000 1.001 211 F HN 0.167 nan 8.300 nan 0.000 0.479 212 G N 0.066 108.739 108.800 -0.210 0.000 2.553 212 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.218 212 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.218 212 G C 1.679 176.286 174.900 -0.489 0.000 1.195 212 G CA 1.343 46.269 45.100 -0.290 0.000 0.779 212 G HN 0.468 nan 8.290 nan 0.000 0.577 213 H N 0.368 119.273 119.070 -0.275 0.000 2.265 213 H HA -0.099 4.457 4.556 -0.000 0.000 0.295 213 H C 3.011 178.219 175.328 -0.200 0.000 1.084 213 H CA 2.012 57.912 56.048 -0.248 0.000 1.261 213 H CB -0.856 28.899 29.762 -0.013 0.000 1.360 213 H HN 0.286 nan 8.280 nan 0.000 0.487 214 T N 1.234 115.793 114.554 0.009 0.000 2.684 214 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 214 T C 2.170 176.804 174.700 -0.111 0.000 1.036 214 T CA 1.292 63.410 62.100 0.030 0.000 1.148 214 T CB -0.451 68.566 68.868 0.249 0.000 0.863 214 T HN 0.094 nan 8.240 nan 0.000 0.436 215 I N 1.385 121.705 120.570 -0.416 0.000 2.614 215 I HA -0.087 4.083 4.170 -0.000 0.000 0.258 215 I C 1.921 177.911 176.117 -0.213 0.000 1.189 215 I CA 0.998 62.034 61.300 -0.440 0.000 1.462 215 I CB -0.311 37.022 38.000 -1.113 0.000 1.092 215 I HN 0.171 nan 8.210 nan 0.000 0.442 216 D N 0.196 120.450 120.400 -0.243 0.000 2.123 216 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 216 D C 2.217 178.502 176.300 -0.025 0.000 0.976 216 D CA 1.594 55.508 54.000 -0.143 0.000 0.831 216 D CB -0.072 40.567 40.800 -0.269 0.000 0.974 216 D HN 0.421 nan 8.370 nan 0.000 0.469 217 I N -0.161 120.402 120.570 -0.012 0.000 2.208 217 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 217 I C 2.377 178.534 176.117 0.067 0.000 1.097 217 I CA 0.643 61.987 61.300 0.074 0.000 1.363 217 I CB -0.878 37.172 38.000 0.083 0.000 1.051 217 I HN 0.138 nan 8.210 nan 0.000 0.413 218 L N 1.409 122.644 121.223 0.019 0.000 1.955 218 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 218 L C 2.709 179.526 176.870 -0.089 0.000 1.072 218 L CA 1.999 56.831 54.840 -0.013 0.000 0.755 218 L CB -0.939 41.139 42.059 0.032 0.000 0.888 218 L HN 0.212 nan 8.230 nan 0.000 0.432 219 Q N -2.041 117.718 119.800 -0.068 0.000 2.197 219 Q HA -0.289 4.051 4.340 -0.000 0.000 0.207 219 Q C 2.116 177.952 176.000 -0.273 0.000 0.984 219 Q CA 2.297 57.995 55.803 -0.175 0.000 0.869 219 Q CB -0.396 28.353 28.738 0.019 0.000 0.906 219 Q HN 0.667 nan 8.270 nan 0.000 0.426 220 Y N -0.069 120.119 120.300 -0.187 0.000 2.286 220 Y HA -0.061 4.489 4.550 -0.000 0.000 0.293 220 Y C 1.917 177.663 175.900 -0.257 0.000 1.124 220 Y CA 1.132 59.140 58.100 -0.153 0.000 1.178 220 Y CB 0.084 38.516 38.460 -0.047 0.000 1.010 220 Y HN 0.026 nan 8.280 nan 0.000 0.536 221 M N -0.646 118.822 119.600 -0.221 0.000 2.132 221 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 221 M C 1.862 177.940 176.300 -0.370 0.000 1.065 221 M CA 2.307 57.442 55.300 -0.275 0.000 1.122 221 M CB -0.427 32.104 32.600 -0.115 0.000 1.365 221 M HN 0.386 nan 8.290 nan 0.000 0.411 222 T N -3.500 110.822 114.554 -0.388 0.000 3.129 222 T HA 0.135 4.485 4.350 -0.000 0.000 0.251 222 T C 0.679 175.021 174.700 -0.596 0.000 1.117 222 T CA 0.370 62.231 62.100 -0.399 0.000 1.034 222 T CB -0.143 68.529 68.868 -0.327 0.000 0.968 222 T HN 0.314 nan 8.240 nan 0.000 0.526 223 S N 0.540 115.677 115.700 -0.940 0.000 3.631 223 S HA -0.116 4.354 4.470 -0.000 0.000 0.366 223 S C 0.055 173.696 174.600 -1.598 0.000 0.993 223 S CA 0.665 57.934 58.200 -1.551 0.000 1.167 223 S CB -1.923 60.828 63.200 -0.748 0.000 0.909 223 S HN 1.027 nan 8.310 nan 0.000 0.478 224 S N -0.391 114.408 115.700 -1.502 0.000 2.562 224 S HA 0.684 5.154 4.470 -0.000 0.000 0.274 224 S C -0.419 173.918 174.600 -0.439 0.000 1.160 224 S CA -0.770 57.003 58.200 -0.711 0.000 0.933 224 S CB 0.949 63.903 63.200 -0.410 0.000 1.100 224 S HN 0.299 nan 8.310 nan 0.000 0.468 225 Y N 2.192 122.586 120.300 0.156 0.000 2.286 225 Y HA 0.500 5.050 4.550 -0.000 0.000 0.347 225 Y C 0.577 176.484 175.900 0.011 0.000 1.351 225 Y CA -0.341 57.852 58.100 0.155 0.000 1.640 225 Y CB 0.437 39.012 38.460 0.193 0.000 1.560 225 Y HN 0.622 nan 8.280 nan 0.000 0.574 226 F N -0.942 119.189 119.950 0.301 0.000 2.375 226 F HA 0.248 4.775 4.527 -0.000 0.000 0.317 226 F C 1.146 177.050 175.800 0.174 0.000 1.124 226 F CA 0.373 58.503 58.000 0.218 0.000 1.050 226 F CB 1.515 40.671 39.000 0.259 0.000 1.314 226 F HN 0.447 nan 8.300 nan 0.000 0.511 227 S N -0.057 115.879 115.700 0.393 0.000 3.393 227 S HA 0.427 4.897 4.470 -0.000 0.000 0.209 227 S C 0.160 174.885 174.600 0.207 0.000 0.897 227 S CA -0.199 58.143 58.200 0.236 0.000 0.825 227 S CB 0.227 63.525 63.200 0.162 0.000 0.898 227 S HN 0.512 nan 8.310 nan 0.000 0.615 228 R N 1.175 121.790 120.500 0.191 0.000 2.664 228 R HA 0.705 5.045 4.340 -0.000 0.000 0.286 228 R C -0.525 175.828 176.300 0.087 0.000 0.967 228 R CA -0.559 55.611 56.100 0.116 0.000 0.933 228 R CB 1.881 32.224 30.300 0.070 0.000 1.146 228 R HN 0.607 nan 8.270 nan 0.000 0.468 229 I N -1.138 119.426 120.570 -0.010 0.000 2.994 229 I HA 0.559 4.729 4.170 -0.000 0.000 0.306 229 I C -1.725 174.281 176.117 -0.184 0.000 1.195 229 I CA -0.839 60.348 61.300 -0.188 0.000 1.001 229 I CB 2.899 40.780 38.000 -0.198 0.000 1.244 229 I HN 0.570 nan 8.210 nan 0.000 0.437 230 N N 3.241 121.756 118.700 -0.309 0.000 2.425 230 N HA 0.712 5.452 4.740 -0.000 0.000 0.289 230 N C -1.924 173.457 175.510 -0.214 0.000 1.074 230 N CA -0.107 52.829 53.050 -0.191 0.000 0.905 230 N CB 2.656 41.068 38.487 -0.125 0.000 1.586 230 N HN 1.029 nan 8.380 nan 0.000 0.490 231 A N 3.082 125.832 122.820 -0.117 0.000 2.384 231 A HA 0.858 5.178 4.320 -0.000 0.000 0.312 231 A C -0.826 176.724 177.584 -0.056 0.000 1.113 231 A CA -0.610 51.381 52.037 -0.077 0.000 0.779 231 A CB 1.394 20.355 19.000 -0.065 0.000 1.307 231 A HN 0.637 nan 8.150 nan 0.000 0.436 232 M N 1.612 121.210 119.600 -0.004 0.000 2.263 232 M HA 0.417 4.897 4.480 -0.000 0.000 0.295 232 M C -1.441 174.864 176.300 0.009 0.000 1.028 232 M CA -0.576 54.700 55.300 -0.040 0.000 0.921 232 M CB 2.100 34.720 32.600 0.033 0.000 1.601 232 M HN 0.317 nan 8.290 nan 0.000 0.440 233 V N 3.639 123.456 119.914 -0.162 0.000 2.417 233 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 233 V C -0.873 175.144 176.094 -0.129 0.000 1.024 233 V CA -0.453 61.814 62.300 -0.055 0.000 0.861 233 V CB 1.396 33.138 31.823 -0.135 0.000 0.985 233 V HN 0.583 nan 8.190 nan 0.000 0.436 234 F N 2.751 122.713 119.950 0.021 0.000 2.458 234 F HA 0.531 5.058 4.527 -0.000 0.000 0.330 234 F C 0.594 176.408 175.800 0.023 0.000 1.082 234 F CA -0.852 57.165 58.000 0.028 0.000 0.995 234 F CB 1.521 40.546 39.000 0.042 0.000 1.170 234 F HN 0.415 nan 8.300 nan 0.000 0.478 235 N N 1.475 120.277 118.700 0.170 0.000 2.765 235 N HA 0.208 4.948 4.740 -0.000 0.000 0.277 235 N C -0.305 175.270 175.510 0.109 0.000 1.750 235 N CA -0.068 53.049 53.050 0.111 0.000 0.827 235 N CB -0.256 38.267 38.487 0.060 0.000 1.200 235 N HN 0.617 nan 8.380 nan 0.000 0.494 236 N N -0.086 118.694 118.700 0.134 0.000 2.412 236 N HA 0.153 4.893 4.740 -0.000 0.000 0.184 236 N C -0.485 175.056 175.510 0.051 0.000 1.101 236 N CA 0.488 53.601 53.050 0.106 0.000 0.881 236 N CB 0.586 39.145 38.487 0.119 0.000 0.969 236 N HN 0.317 nan 8.380 nan 0.000 0.459 237 I N 0.809 121.383 120.570 0.008 0.000 2.503 237 I HA 0.228 4.398 4.170 -0.000 0.000 0.277 237 I C -2.040 174.097 176.117 0.033 0.000 1.078 237 I CA -1.790 59.503 61.300 -0.013 0.000 1.184 237 I CB 1.823 39.737 38.000 -0.143 0.000 1.353 237 I HN -0.190 nan 8.210 nan 0.000 0.490 238 P HA 0.039 nan 4.420 nan 0.000 0.230 238 P C -0.238 177.090 177.300 0.046 0.000 1.168 238 P CA 0.778 63.907 63.100 0.048 0.000 0.793 238 P CB 0.411 32.138 31.700 0.044 0.000 0.851 239 E N 0.039 120.268 120.200 0.048 0.000 2.220 239 E HA 0.245 4.594 4.350 -0.000 0.000 0.256 239 E C -0.464 176.165 176.600 0.048 0.000 0.881 239 E CA -0.463 55.962 56.400 0.041 0.000 0.766 239 E CB 1.531 31.255 29.700 0.041 0.000 1.187 239 E HN 0.187 nan 8.360 nan 0.000 0.419 240 Q N 1.522 121.337 119.800 0.025 0.000 2.259 240 Q HA 0.237 4.577 4.340 -0.000 0.000 0.246 240 Q C -0.501 175.512 176.000 0.022 0.000 0.920 240 Q CA -0.445 55.375 55.803 0.028 0.000 0.895 240 Q CB 1.453 30.180 28.738 -0.019 0.000 1.220 240 Q HN 0.344 nan 8.270 nan 0.000 0.439 241 E N 1.740 121.971 120.200 0.052 0.000 2.130 241 E HA 0.200 4.550 4.350 -0.000 0.000 0.284 241 E C -1.098 175.515 176.600 0.021 0.000 1.018 241 E CA -0.220 56.205 56.400 0.041 0.000 0.817 241 E CB 0.552 30.290 29.700 0.064 0.000 1.078 241 E HN 0.410 nan 8.360 nan 0.000 0.396 242 L N 5.584 126.808 121.223 0.003 0.000 2.453 242 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 242 L C -0.134 176.742 176.870 0.009 0.000 1.182 242 L CA -0.069 54.767 54.840 -0.007 0.000 0.858 242 L CB 0.027 42.077 42.059 -0.014 0.000 1.120 242 L HN 0.567 nan 8.230 nan 0.000 0.474 243 I N -0.935 119.643 120.570 0.013 0.000 2.730 243 I HA 0.495 4.665 4.170 -0.000 0.000 0.298 243 I C -0.415 175.714 176.117 0.020 0.000 1.089 243 I CA -0.948 60.365 61.300 0.022 0.000 1.041 243 I CB 1.608 39.629 38.000 0.035 0.000 1.235 243 I HN 0.463 nan 8.210 nan 0.000 0.423 244 D N 2.726 123.138 120.400 0.019 0.000 2.376 244 D HA 0.161 4.801 4.640 -0.000 0.000 0.281 244 D C 0.715 177.029 176.300 0.023 0.000 1.215 244 D CA 0.092 54.102 54.000 0.018 0.000 1.062 244 D CB 0.284 41.092 40.800 0.014 0.000 1.124 244 D HN 0.579 nan 8.370 nan 0.000 0.550 245 E N -0.509 119.704 120.200 0.021 0.000 2.047 245 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 245 E C 2.170 178.786 176.600 0.026 0.000 0.987 245 E CA 0.822 57.236 56.400 0.024 0.000 0.799 245 E CB -0.294 29.417 29.700 0.019 0.000 0.752 245 E HN 0.358 nan 8.360 nan 0.000 0.449 246 R N -0.612 119.901 120.500 0.021 0.000 2.127 246 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 246 R C 1.503 177.818 176.300 0.024 0.000 1.134 246 R CA 1.294 57.406 56.100 0.021 0.000 0.975 246 R CB -0.137 30.172 30.300 0.016 0.000 0.865 246 R HN 0.367 nan 8.270 nan 0.000 0.447 247 G N -1.089 107.727 108.800 0.027 0.000 2.159 247 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.170 247 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.170 247 G C -0.607 174.309 174.900 0.026 0.000 1.007 247 G CA -0.525 44.594 45.100 0.031 0.000 0.672 247 G HN 0.168 nan 8.290 nan 0.000 0.507 248 N N 0.525 119.238 118.700 0.021 0.000 2.515 248 N HA 0.504 5.243 4.740 -0.000 0.000 0.279 248 N C 0.402 175.923 175.510 0.018 0.000 1.164 248 N CA -0.203 52.857 53.050 0.017 0.000 0.982 248 N CB 0.684 39.179 38.487 0.013 0.000 1.170 248 N HN 0.335 nan 8.380 nan 0.000 0.474 249 R N 1.157 121.666 120.500 0.016 0.000 2.297 249 R HA 0.278 4.618 4.340 -0.000 0.000 0.308 249 R C 0.368 176.676 176.300 0.013 0.000 1.029 249 R CA -0.719 55.391 56.100 0.017 0.000 0.929 249 R CB 0.802 31.113 30.300 0.018 0.000 1.046 249 R HN 0.308 nan 8.270 nan 0.000 0.461 250 L N 2.001 123.231 121.223 0.011 0.000 2.627 250 L HA 0.159 4.499 4.340 -0.000 0.000 0.232 250 L C 1.171 178.046 176.870 0.008 0.000 1.150 250 L CA 0.459 55.304 54.840 0.008 0.000 0.917 250 L CB -1.125 40.938 42.059 0.006 0.000 1.104 250 L HN 1.081 nan 8.230 nan 0.000 0.445 251 G N 1.113 109.919 108.800 0.010 0.000 2.338 251 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.296 251 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.296 251 G C 0.166 175.072 174.900 0.010 0.000 1.040 251 G CA 0.817 45.924 45.100 0.011 0.000 1.004 251 G HN 0.514 nan 8.290 nan 0.000 0.509 252 Q N -0.750 119.056 119.800 0.010 0.000 2.263 252 Q HA 0.604 4.944 4.340 -0.000 0.000 0.262 252 Q C -0.217 175.786 176.000 0.005 0.000 0.984 252 Q CA -0.766 55.041 55.803 0.007 0.000 0.813 252 Q CB 1.139 29.879 28.738 0.003 0.000 1.299 252 Q HN 0.421 nan 8.270 nan 0.000 0.428 253 R N 1.724 122.228 120.500 0.008 0.000 2.474 253 R HA 0.759 5.099 4.340 -0.000 0.000 0.295 253 R C -0.561 175.738 176.300 -0.002 0.000 0.980 253 R CA -0.831 55.274 56.100 0.008 0.000 0.934 253 R CB 1.781 32.093 30.300 0.020 0.000 1.101 253 R HN 0.573 nan 8.270 nan 0.000 0.469 254 V N -0.136 119.768 119.914 -0.017 0.000 2.823 254 V HA 0.607 4.727 4.120 -0.000 0.000 0.312 254 V C -2.677 173.405 176.094 -0.019 0.000 1.072 254 V CA -3.062 59.223 62.300 -0.026 0.000 0.937 254 V CB 1.973 33.761 31.823 -0.059 0.000 1.013 254 V HN 0.571 nan 8.190 nan 0.000 0.430 255 P HA 0.360 nan 4.420 nan 0.000 0.275 255 P C -1.153 176.170 177.300 0.038 0.000 1.227 255 P CA -0.209 62.904 63.100 0.022 0.000 0.781 255 P CB 0.557 32.275 31.700 0.029 0.000 0.906 256 K N 1.160 121.599 120.400 0.064 0.000 2.376 256 K HA 0.388 4.708 4.320 -0.000 0.000 0.257 256 K C 0.225 176.877 176.600 0.086 0.000 0.939 256 K CA -0.399 55.961 56.287 0.122 0.000 0.809 256 K CB 0.964 33.573 32.500 0.182 0.000 1.121 256 K HN 0.466 nan 8.250 nan 0.000 0.425 257 T N -0.373 114.228 114.554 0.078 0.000 3.134 257 T HA 0.173 4.523 4.350 -0.000 0.000 0.260 257 T C 0.198 174.910 174.700 0.021 0.000 1.027 257 T CA -0.314 61.812 62.100 0.042 0.000 0.913 257 T CB 0.280 69.167 68.868 0.032 0.000 1.046 257 T HN 0.185 nan 8.240 nan 0.000 0.553 258 V N 2.688 122.608 119.914 0.010 0.000 2.732 258 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 258 V C -2.440 173.589 176.094 -0.108 0.000 1.053 258 V CA -2.613 59.645 62.300 -0.070 0.000 0.957 258 V CB 2.274 34.009 31.823 -0.147 0.000 1.018 258 V HN 0.174 nan 8.190 nan 0.000 0.452 259 P HA 0.233 nan 4.420 nan 0.000 0.272 259 P C -1.025 176.222 177.300 -0.089 0.000 1.223 259 P CA 0.052 63.129 63.100 -0.039 0.000 0.784 259 P CB 0.392 32.090 31.700 -0.003 0.000 0.923 260 D N -1.669 118.762 120.400 0.052 0.000 2.563 260 D HA 0.202 4.842 4.640 -0.000 0.000 0.237 260 D C -0.445 175.957 176.300 0.170 0.000 1.282 260 D CA -0.150 53.909 54.000 0.099 0.000 0.816 260 D CB -0.441 40.411 40.800 0.087 0.000 1.066 260 D HN 0.460 nan 8.370 nan 0.000 0.501 261 H N -1.105 118.011 119.070 0.076 0.000 3.114 261 H HA 0.435 4.991 4.556 -0.000 0.000 0.325 261 H C -2.402 173.004 175.328 0.130 0.000 1.206 261 H CA -0.994 55.087 56.048 0.054 0.000 1.316 261 H CB 1.256 30.945 29.762 -0.121 0.000 1.981 261 H HN 0.051 nan 8.280 nan 0.000 0.527 262 L N 4.663 125.879 121.223 -0.012 0.000 2.376 262 L HA 0.523 4.863 4.340 -0.000 0.000 0.275 262 L C -1.970 175.011 176.870 0.185 0.000 0.987 262 L CA -0.700 54.186 54.840 0.077 0.000 0.828 262 L CB 1.315 43.265 42.059 -0.183 0.000 1.249 262 L HN 0.507 nan 8.230 nan 0.000 0.409 263 L N 6.073 127.469 121.223 0.289 0.000 2.262 263 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 263 L C -0.663 176.301 176.870 0.158 0.000 1.035 263 L CA 0.180 55.167 54.840 0.244 0.000 0.820 263 L CB 0.655 42.880 42.059 0.276 0.000 1.204 263 L HN 0.638 nan 8.230 nan 0.000 0.424 264 F N 3.416 123.360 119.950 -0.010 0.000 2.575 264 F HA 0.732 5.259 4.527 -0.000 0.000 0.330 264 F C -0.468 175.350 175.800 0.030 0.000 1.056 264 F CA -0.341 57.614 58.000 -0.076 0.000 0.964 264 F CB 1.549 40.422 39.000 -0.213 0.000 1.258 264 F HN 0.516 nan 8.300 nan 0.000 0.484 265 Q N 3.046 122.183 119.800 -1.106 0.000 2.507 265 Q HA 0.519 4.859 4.340 -0.000 0.000 0.242 265 Q C -1.510 174.065 176.000 -0.708 0.000 0.911 265 Q CA -0.302 55.160 55.803 -0.569 0.000 1.019 265 Q CB 1.495 30.090 28.738 -0.238 0.000 1.523 265 Q HN 1.172 nan 8.270 nan 0.000 0.459 266 G N 0.760 109.369 108.800 -0.318 0.000 2.578 266 G HA2 0.687 4.647 3.960 -0.000 0.000 0.302 266 G HA3 0.687 4.647 3.960 -0.000 0.000 0.302 266 G C -1.344 173.711 174.900 0.259 0.000 1.243 266 G CA 0.067 45.130 45.100 -0.061 0.000 0.843 266 G HN 0.672 nan 8.290 nan 0.000 0.486 267 T N -1.199 113.597 114.554 0.403 0.000 2.991 267 T HA 0.623 4.973 4.350 -0.000 0.000 0.303 267 T C -0.305 174.473 174.700 0.131 0.000 1.015 267 T CA -0.583 61.655 62.100 0.230 0.000 1.007 267 T CB 1.162 70.108 68.868 0.129 0.000 1.034 267 T HN 0.550 nan 8.240 nan 0.000 0.446 268 L N 4.051 125.204 121.223 -0.116 0.000 2.453 268 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 268 L C 1.664 178.484 176.870 -0.084 0.000 1.182 268 L CA -0.757 53.922 54.840 -0.269 0.000 0.858 268 L CB 0.368 42.249 42.059 -0.296 0.000 1.120 268 L HN 0.646 nan 8.230 nan 0.000 0.474 269 L N 3.111 124.308 121.223 -0.043 0.000 2.042 269 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 269 L C 0.865 177.736 176.870 0.002 0.000 1.076 269 L CA 1.587 56.445 54.840 0.031 0.000 0.749 269 L CB -0.460 41.654 42.059 0.092 0.000 0.893 269 L HN 0.621 nan 8.230 nan 0.000 0.432 270 N N -0.087 118.585 118.700 -0.047 0.000 2.399 270 N HA 0.400 5.139 4.740 -0.000 0.000 0.259 270 N C 0.717 176.196 175.510 -0.051 0.000 1.160 270 N CA 0.849 53.869 53.050 -0.051 0.000 0.946 270 N CB 0.419 38.850 38.487 -0.095 0.000 1.156 270 N HN 0.355 nan 8.380 nan 0.000 0.489 271 G N 2.982 111.768 108.800 -0.023 0.000 2.143 271 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.249 271 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.249 271 G C 0.284 175.180 174.900 -0.007 0.000 0.981 271 G CA 0.031 45.121 45.100 -0.017 0.000 0.665 271 G HN 0.917 nan 8.290 nan 0.000 0.528 272 N N -1.318 117.381 118.700 -0.001 0.000 2.699 272 N HA -0.196 4.544 4.740 -0.000 0.000 0.256 272 N C 0.261 175.778 175.510 0.012 0.000 0.993 272 N CA 0.764 53.822 53.050 0.014 0.000 0.759 272 N CB -0.728 37.772 38.487 0.022 0.000 0.906 272 N HN 0.630 nan 8.380 nan 0.000 0.541 273 V N 2.104 122.015 119.914 -0.006 0.000 2.455 273 V HA 0.235 4.355 4.120 -0.000 0.000 0.273 273 V C -1.715 174.400 176.094 0.034 0.000 1.045 273 V CA -0.944 61.357 62.300 0.002 0.000 0.976 273 V CB 1.159 32.962 31.823 -0.033 0.000 0.993 273 V HN 0.235 nan 8.190 nan 0.000 0.475 274 P HA 0.197 nan 4.420 nan 0.000 0.268 274 P C -0.781 176.588 177.300 0.115 0.000 1.205 274 P CA 0.098 63.247 63.100 0.080 0.000 0.771 274 P CB 0.673 32.412 31.700 0.065 0.000 0.858 275 V N 2.279 122.297 119.914 0.173 0.000 2.577 275 V HA 0.462 4.582 4.120 -0.000 0.000 0.303 275 V C -0.110 176.121 176.094 0.229 0.000 1.042 275 V CA -0.477 61.970 62.300 0.245 0.000 0.872 275 V CB 1.937 34.024 31.823 0.439 0.000 0.998 275 V HN 0.550 nan 8.190 nan 0.000 0.423 276 S N 4.040 119.863 115.700 0.206 0.000 2.472 276 S HA 0.725 5.195 4.470 -0.000 0.000 0.303 276 S C -0.740 174.003 174.600 0.238 0.000 1.099 276 S CA -0.284 58.021 58.200 0.174 0.000 1.077 276 S CB 1.153 64.422 63.200 0.115 0.000 1.031 276 S HN 0.811 nan 8.310 nan 0.000 0.487 277 C N 2.650 122.118 119.300 0.279 0.000 2.712 277 C HA 0.872 5.332 4.460 -0.000 0.000 0.308 277 C C -0.270 174.859 174.990 0.231 0.000 1.201 277 C CA -0.596 58.618 59.018 0.326 0.000 1.554 277 C CB 1.567 29.686 27.740 0.631 0.000 2.117 277 C HN 0.861 nan 8.230 nan 0.000 0.480 278 S N 1.494 117.257 115.700 0.105 0.000 2.736 278 S HA 0.730 5.200 4.470 -0.000 0.000 0.285 278 S C -1.610 172.882 174.600 -0.180 0.000 1.163 278 S CA -0.271 57.964 58.200 0.058 0.000 1.025 278 S CB 0.292 63.534 63.200 0.071 0.000 1.030 278 S HN 0.485 nan 8.310 nan 0.000 0.486 279 F N 3.568 123.349 119.950 -0.282 0.000 2.402 279 F HA 0.483 5.010 4.527 -0.000 0.000 0.355 279 F C 0.454 175.867 175.800 -0.644 0.000 1.123 279 F CA -0.655 57.150 58.000 -0.324 0.000 1.021 279 F CB 1.585 40.483 39.000 -0.172 0.000 1.160 279 F HN 0.406 nan 8.300 nan 0.000 0.451 280 K N 1.835 122.077 120.400 -0.262 0.000 2.249 280 K HA 0.334 4.654 4.320 -0.000 0.000 0.280 280 K C 1.245 177.827 176.600 -0.028 0.000 1.033 280 K CA 0.078 56.276 56.287 -0.148 0.000 0.946 280 K CB 1.211 33.690 32.500 -0.034 0.000 1.005 280 K HN 0.835 nan 8.250 nan 0.000 0.469 281 G N 2.443 111.276 108.800 0.054 0.000 2.514 281 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 281 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 281 G C 0.631 175.591 174.900 0.100 0.000 1.198 281 G CA 1.169 46.354 45.100 0.141 0.000 0.780 281 G HN 0.813 nan 8.290 nan 0.000 0.565 282 G N -1.254 107.575 108.800 0.048 0.000 2.929 282 G HA2 0.398 4.358 3.960 -0.000 0.000 0.123 282 G HA3 0.398 4.358 3.960 -0.000 0.000 0.123 282 G C -0.836 174.085 174.900 0.035 0.000 1.212 282 G CA -0.504 44.596 45.100 0.000 0.000 1.238 282 G HN 0.321 nan 8.290 nan 0.000 0.617 283 K N 1.100 121.544 120.400 0.074 0.000 2.138 283 K HA 0.427 4.747 4.320 -0.000 0.000 0.251 283 K C -2.290 174.421 176.600 0.186 0.000 1.015 283 K CA -1.157 55.188 56.287 0.097 0.000 0.917 283 K CB 0.731 33.290 32.500 0.097 0.000 1.021 283 K HN 0.107 nan 8.250 nan 0.000 0.485 284 P HA -0.047 nan 4.420 nan 0.000 0.271 284 P C -0.339 176.980 177.300 0.032 0.000 1.233 284 P CA -0.197 62.941 63.100 0.063 0.000 0.789 284 P CB 0.284 32.003 31.700 0.030 0.000 0.951 285 T N -1.822 112.729 114.554 -0.004 0.000 2.788 285 T HA 0.267 4.616 4.350 -0.000 0.000 0.280 285 T C 0.137 174.811 174.700 -0.043 0.000 0.984 285 T CA -0.841 61.241 62.100 -0.030 0.000 0.972 285 T CB 0.297 69.138 68.868 -0.044 0.000 1.039 285 T HN 0.151 nan 8.240 nan 0.000 0.530 286 K N 1.608 121.977 120.400 -0.052 0.000 2.379 286 K HA 0.141 4.461 4.320 -0.000 0.000 0.284 286 K C 0.995 177.522 176.600 -0.122 0.000 1.044 286 K CA -0.764 55.489 56.287 -0.057 0.000 0.974 286 K CB 0.703 33.183 32.500 -0.033 0.000 0.962 286 K HN 0.453 nan 8.250 nan 0.000 0.474 287 K N 2.020 122.289 120.400 -0.217 0.000 2.167 287 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 287 K C 0.885 177.095 176.600 -0.650 0.000 1.052 287 K CA 1.402 57.382 56.287 -0.510 0.000 0.956 287 K CB 0.130 32.148 32.500 -0.803 0.000 0.735 287 K HN 0.494 nan 8.250 nan 0.000 0.451 288 F N 0.640 120.580 119.950 -0.017 0.000 2.764 288 F HA 0.243 4.770 4.527 -0.000 0.000 0.310 288 F C -0.096 175.687 175.800 -0.028 0.000 1.124 288 F CA -0.443 57.544 58.000 -0.020 0.000 1.252 288 F CB 0.867 39.856 39.000 -0.019 0.000 1.010 288 F HN -0.312 nan 8.300 nan 0.000 0.518 289 T N -0.389 114.206 114.554 0.069 0.000 2.932 289 T HA 0.236 4.586 4.350 -0.000 0.000 0.318 289 T C -0.599 174.091 174.700 -0.016 0.000 1.265 289 T CA -1.153 60.964 62.100 0.028 0.000 1.036 289 T CB 2.288 71.171 68.868 0.026 0.000 1.209 289 T HN -0.285 nan 8.240 nan 0.000 0.484 290 K N 2.157 122.540 120.400 -0.027 0.000 2.380 290 K HA 0.187 4.507 4.320 -0.000 0.000 0.267 290 K C 1.012 177.577 176.600 -0.058 0.000 0.990 290 K CA -0.147 56.117 56.287 -0.040 0.000 0.946 290 K CB 0.397 32.875 32.500 -0.037 0.000 0.937 290 K HN 0.473 nan 8.250 nan 0.000 0.491 291 N N 0.504 119.163 118.700 -0.068 0.000 2.446 291 N HA -0.061 4.679 4.740 -0.000 0.000 0.179 291 N C 0.068 175.500 175.510 -0.129 0.000 1.054 291 N CA 0.308 53.299 53.050 -0.098 0.000 0.905 291 N CB 0.089 38.516 38.487 -0.100 0.000 0.973 291 N HN 0.271 nan 8.380 nan 0.000 0.448 292 L N 0.796 121.960 121.223 -0.098 0.000 2.356 292 L HA 0.528 4.868 4.340 -0.000 0.000 0.277 292 L C -1.238 175.588 176.870 -0.073 0.000 0.996 292 L CA -0.607 54.172 54.840 -0.102 0.000 0.822 292 L CB 2.082 44.107 42.059 -0.058 0.000 1.256 292 L HN -0.328 nan 8.230 nan 0.000 0.413 293 V N 6.385 126.246 119.914 -0.088 0.000 2.777 293 V HA 0.494 4.613 4.120 -0.000 0.000 0.306 293 V C -0.622 175.445 176.094 -0.046 0.000 1.112 293 V CA -0.381 61.885 62.300 -0.057 0.000 0.917 293 V CB 2.050 33.835 31.823 -0.063 0.000 1.018 293 V HN 0.630 nan 8.190 nan 0.000 0.426 294 I N 3.386 123.945 120.570 -0.019 0.000 2.420 294 I HA 0.399 4.568 4.170 -0.000 0.000 0.282 294 I C -0.984 175.107 176.117 -0.042 0.000 1.019 294 I CA -0.190 61.102 61.300 -0.013 0.000 1.130 294 I CB 1.669 39.677 38.000 0.012 0.000 1.262 294 I HN 0.506 nan 8.210 nan 0.000 0.454 295 D N 7.914 128.266 120.400 -0.079 0.000 2.485 295 D HA 0.406 5.046 4.640 -0.000 0.000 0.229 295 D C -0.302 175.743 176.300 -0.426 0.000 1.101 295 D CA -0.181 53.700 54.000 -0.197 0.000 0.906 295 D CB 0.712 41.455 40.800 -0.096 0.000 1.019 295 D HN 0.296 nan 8.370 nan 0.000 0.516 296 I N 4.059 124.408 120.570 -0.367 0.000 2.342 296 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 296 I C 0.176 176.047 176.117 -0.409 0.000 1.010 296 I CA -0.554 60.552 61.300 -0.322 0.000 1.308 296 I CB 0.843 38.766 38.000 -0.129 0.000 1.400 296 I HN 0.193 nan 8.210 nan 0.000 0.488 297 H N 5.153 124.239 119.070 0.026 0.000 2.511 297 H HA 0.498 5.054 4.556 -0.000 0.000 0.328 297 H C 0.186 175.526 175.328 0.021 0.000 1.044 297 H CA -0.486 55.578 56.048 0.026 0.000 1.212 297 H CB 1.829 31.603 29.762 0.020 0.000 1.428 297 H HN 0.767 nan 8.280 nan 0.000 0.483 298 G N 0.432 109.312 108.800 0.132 0.000 2.820 298 G HA2 0.262 4.221 3.960 -0.000 0.000 0.291 298 G HA3 0.262 4.221 3.960 -0.000 0.000 0.291 298 G C 0.974 175.914 174.900 0.067 0.000 1.323 298 G CA -0.188 44.960 45.100 0.080 0.000 1.055 298 G HN 0.529 nan 8.290 nan 0.000 0.520 299 T N -2.497 112.082 114.554 0.041 0.000 2.978 299 T HA 0.082 4.432 4.350 -0.000 0.000 0.262 299 T C 1.549 176.261 174.700 0.021 0.000 1.063 299 T CA 0.861 62.977 62.100 0.026 0.000 1.140 299 T CB 0.012 68.889 68.868 0.013 0.000 0.886 299 T HN 0.400 nan 8.240 nan 0.000 0.470 300 K N 0.785 121.198 120.400 0.022 0.000 2.358 300 K HA 0.505 4.825 4.320 -0.000 0.000 0.197 300 K C 0.770 177.390 176.600 0.032 0.000 1.025 300 K CA -0.044 56.248 56.287 0.009 0.000 1.104 300 K CB 1.069 33.557 32.500 -0.021 0.000 0.855 300 K HN 0.503 nan 8.250 nan 0.000 0.531 301 G N 0.411 109.251 108.800 0.067 0.000 2.356 301 G HA2 0.148 4.108 3.960 -0.000 0.000 0.294 301 G HA3 0.148 4.108 3.960 -0.000 0.000 0.294 301 G C -2.071 172.907 174.900 0.130 0.000 1.423 301 G CA -0.723 44.441 45.100 0.106 0.000 0.806 301 G HN -0.108 nan 8.290 nan 0.000 0.527 302 D N -0.998 119.494 120.400 0.154 0.000 2.449 302 D HA 0.837 5.476 4.640 -0.000 0.000 0.250 302 D C -0.547 175.847 176.300 0.156 0.000 1.050 302 D CA -0.232 53.858 54.000 0.150 0.000 1.024 302 D CB 2.122 43.029 40.800 0.179 0.000 1.218 302 D HN 0.475 nan 8.370 nan 0.000 0.566 303 L N 0.570 121.849 121.223 0.094 0.000 2.676 303 L HA 0.376 4.716 4.340 -0.000 0.000 0.262 303 L C -1.790 175.122 176.870 0.069 0.000 0.932 303 L CA -0.477 54.444 54.840 0.135 0.000 0.932 303 L CB 1.235 43.349 42.059 0.092 0.000 1.355 303 L HN 0.277 nan 8.230 nan 0.000 0.421 304 K N 5.543 126.034 120.400 0.152 0.000 2.482 304 K HA 0.641 4.960 4.320 -0.000 0.000 0.251 304 K C -2.133 174.588 176.600 0.202 0.000 0.936 304 K CA -0.666 55.683 56.287 0.103 0.000 0.791 304 K CB 1.997 34.506 32.500 0.014 0.000 1.213 304 K HN 0.607 nan 8.250 nan 0.000 0.428 305 L N 3.381 124.671 121.223 0.113 0.000 2.313 305 L HA 0.477 4.817 4.340 -0.000 0.000 0.283 305 L C -0.374 176.534 176.870 0.062 0.000 1.013 305 L CA -0.577 54.325 54.840 0.103 0.000 0.816 305 L CB 1.832 43.930 42.059 0.065 0.000 1.236 305 L HN 0.641 nan 8.230 nan 0.000 0.419 306 E N 1.407 121.650 120.200 0.071 0.000 2.256 306 E HA 0.749 5.099 4.350 -0.000 0.000 0.267 306 E C -0.506 176.082 176.600 -0.021 0.000 0.892 306 E CA -0.694 55.723 56.400 0.027 0.000 0.775 306 E CB 2.769 32.508 29.700 0.065 0.000 1.207 306 E HN 0.713 nan 8.360 nan 0.000 0.420 307 G N 0.712 109.498 108.800 -0.023 0.000 2.766 307 G HA2 0.339 4.299 3.960 -0.000 0.000 0.288 307 G HA3 0.339 4.299 3.960 -0.000 0.000 0.288 307 G C -0.841 174.049 174.900 -0.018 0.000 1.408 307 G CA -0.476 44.614 45.100 -0.018 0.000 0.852 307 G HN 0.463 nan 8.290 nan 0.000 0.487 308 D N -0.696 119.703 120.400 -0.002 0.000 2.469 308 D HA 0.318 4.957 4.640 -0.000 0.000 0.213 308 D C 1.897 178.192 176.300 -0.008 0.000 1.135 308 D CA 0.547 54.540 54.000 -0.011 0.000 0.834 308 D CB 1.208 42.006 40.800 -0.002 0.000 1.009 308 D HN 0.409 nan 8.370 nan 0.000 0.507 309 A N 0.304 123.134 122.820 0.016 0.000 1.878 309 A HA 0.467 4.787 4.320 -0.000 0.000 0.213 309 A C 2.139 179.670 177.584 -0.089 0.000 1.192 309 A CA 1.411 53.474 52.037 0.044 0.000 0.619 309 A CB -0.464 18.632 19.000 0.160 0.000 0.837 309 A HN 0.276 nan 8.150 nan 0.000 0.446 310 G N -2.521 106.205 108.800 -0.124 0.000 2.232 310 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.226 310 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.226 310 G C -0.013 174.699 174.900 -0.313 0.000 0.996 310 G CA 0.182 45.111 45.100 -0.284 0.000 0.626 310 G HN 0.440 nan 8.290 nan 0.000 0.509 311 F N 1.932 121.908 119.950 0.043 0.000 2.291 311 F HA 0.720 5.247 4.527 -0.000 0.000 0.368 311 F C 1.534 177.375 175.800 0.068 0.000 1.085 311 F CA -0.227 57.812 58.000 0.065 0.000 1.165 311 F CB 1.030 40.068 39.000 0.063 0.000 1.429 311 F HN 0.198 nan 8.300 nan 0.000 0.503 312 A N 2.638 125.589 122.820 0.218 0.000 1.892 312 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 312 A C 2.349 180.030 177.584 0.162 0.000 1.188 312 A CA 2.023 54.160 52.037 0.167 0.000 0.631 312 A CB -0.474 18.612 19.000 0.143 0.000 0.822 312 A HN 0.677 nan 8.150 nan 0.000 0.447 313 E N 0.708 120.965 120.200 0.095 0.000 2.160 313 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 313 E C 1.118 177.780 176.600 0.104 0.000 0.991 313 E CA 1.745 58.154 56.400 0.015 0.000 0.810 313 E CB -0.520 28.984 29.700 -0.327 0.000 0.742 313 E HN 0.900 nan 8.360 nan 0.000 0.466 314 I N -1.692 118.971 120.570 0.156 0.000 3.491 314 I HA 0.391 4.561 4.170 -0.000 0.000 0.332 314 I C -0.109 176.123 176.117 0.192 0.000 1.565 314 I CA -0.864 60.544 61.300 0.180 0.000 1.050 314 I CB 1.135 39.258 38.000 0.207 0.000 1.348 314 I HN -0.058 nan 8.210 nan 0.000 0.506 315 S N 1.138 116.967 115.700 0.216 0.000 2.532 315 S HA 0.536 5.006 4.470 -0.000 0.000 0.301 315 S C -0.485 174.268 174.600 0.255 0.000 1.083 315 S CA -0.617 57.706 58.200 0.205 0.000 1.025 315 S CB 1.171 64.475 63.200 0.175 0.000 1.056 315 S HN 0.409 nan 8.310 nan 0.000 0.494 316 N N 3.774 122.621 118.700 0.244 0.000 2.415 316 N HA 0.336 5.076 4.740 -0.000 0.000 0.246 316 N C -0.684 174.899 175.510 0.123 0.000 1.078 316 N CA -0.063 53.187 53.050 0.333 0.000 0.942 316 N CB -0.196 38.488 38.487 0.328 0.000 1.140 316 N HN 0.571 nan 8.380 nan 0.000 0.501 317 L N 1.676 122.780 121.223 -0.198 0.000 2.416 317 L HA 0.586 4.926 4.340 -0.000 0.000 0.263 317 L C -0.021 176.439 176.870 -0.684 0.000 1.065 317 L CA -1.218 53.333 54.840 -0.481 0.000 0.798 317 L CB 1.059 42.823 42.059 -0.491 0.000 1.267 317 L HN 0.086 nan 8.230 nan 0.000 0.467 318 V N 1.590 121.245 119.914 -0.431 0.000 2.555 318 V HA 0.410 4.530 4.120 -0.000 0.000 0.302 318 V C -0.640 175.314 176.094 -0.234 0.000 1.038 318 V CA -0.566 61.502 62.300 -0.386 0.000 0.887 318 V CB 2.080 33.681 31.823 -0.371 0.000 0.991 318 V HN 0.416 nan 8.190 nan 0.000 0.434 319 L N 5.611 126.740 121.223 -0.157 0.000 2.319 319 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 319 L C -1.362 175.533 176.870 0.041 0.000 1.005 319 L CA 0.009 54.914 54.840 0.109 0.000 0.828 319 L CB 1.016 43.302 42.059 0.378 0.000 1.227 319 L HN 0.535 nan 8.230 nan 0.000 0.415 320 Y N 5.210 125.614 120.300 0.173 0.000 2.387 320 Y HA 0.628 5.178 4.550 -0.000 0.000 0.336 320 Y C -0.798 175.240 175.900 0.231 0.000 1.067 320 Y CA -0.521 57.650 58.100 0.118 0.000 1.114 320 Y CB 1.464 39.953 38.460 0.047 0.000 1.208 320 Y HN 0.559 nan 8.280 nan 0.000 0.458 321 Y N -0.357 120.052 120.300 0.182 0.000 2.274 321 Y HA 0.560 5.110 4.550 -0.000 0.000 0.323 321 Y C -0.400 175.596 175.900 0.160 0.000 1.171 321 Y CA -1.413 56.771 58.100 0.140 0.000 1.163 321 Y CB 0.265 38.769 38.460 0.073 0.000 1.183 321 Y HN 0.565 nan 8.280 nan 0.000 0.424 348 E N 1.061 121.263 120.200 0.003 0.000 2.266 348 E HA 0.446 4.796 4.350 -0.000 0.000 0.277 348 E C -0.324 176.284 176.600 0.013 0.000 1.018 348 E CA -0.507 55.899 56.400 0.009 0.000 0.840 348 E CB 1.593 31.302 29.700 0.015 0.000 1.082 348 E HN 0.241 nan 8.360 nan 0.000 0.395 349 I N 4.321 124.904 120.570 0.021 0.000 2.411 349 I HA 0.243 4.413 4.170 -0.000 0.000 0.284 349 I C -0.586 175.542 176.117 0.019 0.000 1.012 349 I CA -0.423 60.891 61.300 0.023 0.000 1.119 349 I CB 0.997 39.018 38.000 0.035 0.000 1.261 349 I HN 0.478 nan 8.210 nan 0.000 0.448 350 M N 6.499 126.096 119.600 -0.005 0.000 2.367 350 M HA 0.440 4.920 4.480 -0.000 0.000 0.339 350 M C -0.604 175.624 176.300 -0.121 0.000 1.177 350 M CA -0.283 54.994 55.300 -0.039 0.000 1.068 350 M CB 1.544 34.147 32.600 0.004 0.000 1.602 350 M HN 0.324 nan 8.290 nan 0.000 0.457 351 K N 1.458 121.687 120.400 -0.286 0.000 2.468 351 K HA 0.689 5.009 4.320 -0.000 0.000 0.252 351 K C -1.673 174.696 176.600 -0.385 0.000 0.932 351 K CA -0.764 55.285 56.287 -0.397 0.000 0.794 351 K CB 2.858 34.948 32.500 -0.685 0.000 1.241 351 K HN 0.391 nan 8.250 nan 0.000 0.428 352 V N 2.505 122.293 119.914 -0.209 0.000 2.628 352 V HA 0.415 4.535 4.120 -0.000 0.000 0.306 352 V C -1.327 174.762 176.094 -0.009 0.000 1.045 352 V CA -0.880 61.290 62.300 -0.217 0.000 0.905 352 V CB 1.370 33.023 31.823 -0.283 0.000 0.997 352 V HN 0.741 nan 8.190 nan 0.000 0.436 353 Y N 3.866 124.120 120.300 -0.077 0.000 2.354 353 Y HA 0.618 5.168 4.550 -0.000 0.000 0.330 353 Y C -0.812 175.206 175.900 0.198 0.000 1.011 353 Y CA -0.513 57.639 58.100 0.088 0.000 1.099 353 Y CB 1.253 39.831 38.460 0.197 0.000 1.179 353 Y HN 0.818 nan 8.280 nan 0.000 0.442 354 H N 7.209 126.006 119.070 -0.456 0.000 2.856 354 H HA 0.430 4.986 4.556 -0.000 0.000 0.355 354 H C -1.729 173.397 175.328 -0.336 0.000 1.079 354 H CA -0.888 54.977 56.048 -0.304 0.000 1.240 354 H CB 1.517 31.172 29.762 -0.179 0.000 1.701 354 H HN 0.792 nan 8.280 nan 0.000 0.527 355 L N 5.702 126.580 121.223 -0.575 0.000 2.268 355 L HA 0.330 4.670 4.340 -0.000 0.000 0.289 355 L C 0.817 177.333 176.870 -0.590 0.000 1.064 355 L CA -0.235 54.303 54.840 -0.503 0.000 0.824 355 L CB 0.647 42.437 42.059 -0.449 0.000 1.202 355 L HN 0.360 nan 8.230 nan 0.000 0.433 356 R N 3.556 123.810 120.500 -0.410 0.000 2.491 356 R HA 0.053 4.393 4.340 -0.000 0.000 0.283 356 R C 0.131 176.369 176.300 -0.102 0.000 1.072 356 R CA 0.003 55.950 56.100 -0.256 0.000 1.048 356 R CB 0.145 30.390 30.300 -0.091 0.000 0.983 356 R HN 0.682 nan 8.270 nan 0.000 0.450 357 N N 2.047 120.727 118.700 -0.034 0.000 2.688 357 N HA -0.313 4.427 4.740 -0.000 0.000 0.258 357 N C -1.643 173.891 175.510 0.040 0.000 1.016 357 N CA 0.698 53.753 53.050 0.008 0.000 0.747 357 N CB -0.887 37.599 38.487 -0.002 0.000 0.895 357 N HN 0.453 nan 8.380 nan 0.000 0.543 358 Y N 1.090 121.348 120.300 -0.069 0.000 2.335 358 Y HA 0.463 5.013 4.550 -0.000 0.000 0.338 358 Y C -0.296 175.599 175.900 -0.009 0.000 0.977 358 Y CA -1.436 56.631 58.100 -0.055 0.000 1.114 358 Y CB 0.864 39.281 38.460 -0.071 0.000 1.182 358 Y HN 0.122 nan 8.280 nan 0.000 0.463 359 N N 4.827 123.170 118.700 -0.594 0.000 2.439 359 N HA 0.238 4.978 4.740 -0.000 0.000 0.243 359 N C 0.305 175.381 175.510 -0.725 0.000 1.088 359 N CA 0.517 53.279 53.050 -0.480 0.000 0.940 359 N CB 1.174 39.481 38.487 -0.299 0.000 1.180 359 N HN 0.883 nan 8.380 nan 0.000 0.505 360 A N 3.989 126.551 122.820 -0.431 0.000 2.016 360 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 360 A C 1.863 179.410 177.584 -0.061 0.000 1.162 360 A CA 0.655 52.584 52.037 -0.180 0.000 0.662 360 A CB -0.285 18.828 19.000 0.188 0.000 0.812 360 A HN 0.664 nan 8.150 nan 0.000 0.450 361 I N -0.405 120.122 120.570 -0.072 0.000 2.163 361 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 361 I C 2.253 178.330 176.117 -0.065 0.000 1.085 361 I CA 1.396 62.666 61.300 -0.050 0.000 1.347 361 I CB -0.396 37.533 38.000 -0.118 0.000 1.044 361 I HN 0.137 nan 8.210 nan 0.000 0.408 362 V N 0.256 120.099 119.914 -0.119 0.000 2.599 362 V HA 0.048 4.168 4.120 -0.000 0.000 0.245 362 V C 2.500 178.569 176.094 -0.043 0.000 1.046 362 V CA 1.473 63.720 62.300 -0.088 0.000 1.065 362 V CB -1.206 30.547 31.823 -0.116 0.000 0.703 362 V HN 0.511 nan 8.190 nan 0.000 0.464 363 G N 0.733 109.434 108.800 -0.164 0.000 2.459 363 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 363 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 363 G C 1.357 176.355 174.900 0.163 0.000 1.183 363 G CA 1.390 46.424 45.100 -0.111 0.000 0.776 363 G HN 0.606 nan 8.290 nan 0.000 0.552 364 N N 0.051 118.856 118.700 0.175 0.000 2.106 364 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 364 N C 2.143 177.773 175.510 0.200 0.000 1.029 364 N CA 0.631 53.814 53.050 0.221 0.000 0.848 364 N CB -0.066 38.545 38.487 0.205 0.000 1.007 364 N HN 0.117 nan 8.380 nan 0.000 0.423 365 I N 1.611 122.282 120.570 0.169 0.000 2.118 365 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 365 I C 2.420 178.684 176.117 0.246 0.000 1.070 365 I CA 1.570 62.972 61.300 0.169 0.000 1.327 365 I CB -1.377 36.663 38.000 0.067 0.000 1.034 365 I HN 0.391 nan 8.210 nan 0.000 0.405 366 H N 1.700 120.833 119.070 0.106 0.000 2.321 366 H HA -0.237 4.319 4.556 -0.000 0.000 0.295 366 H C 2.397 177.834 175.328 0.181 0.000 1.102 366 H CA 2.378 58.491 56.048 0.108 0.000 1.266 366 H CB 0.036 29.826 29.762 0.046 0.000 1.363 366 H HN 0.188 nan 8.280 nan 0.000 0.492 367 R N -0.155 120.562 120.500 0.361 0.000 2.081 367 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 367 R C 2.589 179.008 176.300 0.199 0.000 1.131 367 R CA 1.128 57.402 56.100 0.289 0.000 0.960 367 R CB -0.518 29.931 30.300 0.249 0.000 0.856 367 R HN 0.236 nan 8.270 nan 0.000 0.436 368 L N -0.489 120.836 121.223 0.171 0.000 2.012 368 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 368 L C 1.631 178.496 176.870 -0.009 0.000 1.073 368 L CA 1.815 56.700 54.840 0.074 0.000 0.748 368 L CB -0.688 41.411 42.059 0.067 0.000 0.891 368 L HN 0.167 nan 8.230 nan 0.000 0.431 369 Y N -0.328 119.949 120.300 -0.038 0.000 2.128 369 Y HA -0.336 4.213 4.550 -0.000 0.000 0.284 369 Y C 2.872 178.832 175.900 0.100 0.000 1.154 369 Y CA 2.115 60.148 58.100 -0.111 0.000 1.149 369 Y CB -0.557 37.724 38.460 -0.297 0.000 0.976 369 Y HN 0.352 nan 8.280 nan 0.000 0.505 370 Q N 0.373 120.307 119.800 0.224 0.000 2.197 370 Q HA -0.202 4.138 4.340 -0.000 0.000 0.207 370 Q C 2.240 178.389 176.000 0.249 0.000 0.984 370 Q CA 2.215 58.155 55.803 0.229 0.000 0.869 370 Q CB -0.354 28.494 28.738 0.183 0.000 0.906 370 Q HN 0.463 nan 8.270 nan 0.000 0.426 371 S N -1.194 114.631 115.700 0.209 0.000 2.446 371 S HA -0.011 4.459 4.470 -0.000 0.000 0.225 371 S C 1.905 176.679 174.600 0.289 0.000 1.016 371 S CA 0.665 59.016 58.200 0.251 0.000 0.943 371 S CB -0.372 62.979 63.200 0.251 0.000 0.786 371 S HN 0.469 nan 8.310 nan 0.000 0.508 372 I N 1.977 122.590 120.570 0.073 0.000 2.202 372 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 372 I C 3.023 179.254 176.117 0.191 0.000 1.091 372 I CA 1.359 62.596 61.300 -0.105 0.000 1.368 372 I CB -0.605 37.141 38.000 -0.424 0.000 1.058 372 I HN 0.455 nan 8.210 nan 0.000 0.410 373 S N 0.775 116.662 115.700 0.312 0.000 2.370 373 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 373 S C 1.737 176.570 174.600 0.389 0.000 1.033 373 S CA 1.892 60.262 58.200 0.283 0.000 1.011 373 S CB -0.320 63.072 63.200 0.321 0.000 0.852 373 S HN 0.359 nan 8.310 nan 0.000 0.457 374 D N 0.213 120.828 120.400 0.359 0.000 2.144 374 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 374 D C 1.534 178.036 176.300 0.337 0.000 0.984 374 D CA 1.027 55.224 54.000 0.328 0.000 0.834 374 D CB -0.500 40.466 40.800 0.277 0.000 0.955 374 D HN 0.560 nan 8.370 nan 0.000 0.465 375 F N 0.547 120.658 119.950 0.268 0.000 2.206 375 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 375 F C 2.321 178.266 175.800 0.242 0.000 1.090 375 F CA 1.352 59.529 58.000 0.296 0.000 1.323 375 F CB -0.213 39.100 39.000 0.522 0.000 1.028 375 F HN -0.010 nan 8.300 nan 0.000 0.492 376 H N -0.335 118.756 119.070 0.035 0.000 2.284 376 H HA -0.112 4.444 4.556 -0.000 0.000 0.304 376 H C 1.449 176.583 175.328 -0.323 0.000 1.069 376 H CA 2.312 58.229 56.048 -0.217 0.000 1.327 376 H CB -0.820 28.710 29.762 -0.387 0.000 1.387 376 H HN 0.179 nan 8.280 nan 0.000 0.498 377 F N 1.133 121.028 119.950 -0.093 0.000 2.772 377 F HA 0.101 4.627 4.527 -0.000 0.000 0.302 377 F C 0.396 176.126 175.800 -0.117 0.000 1.225 377 F CA 0.544 58.453 58.000 -0.151 0.000 1.429 377 F CB -1.381 37.605 39.000 -0.022 0.000 1.104 377 F HN 0.251 nan 8.300 nan 0.000 0.550 378 N N -0.162 118.512 118.700 -0.044 0.000 2.699 378 N HA -0.224 4.516 4.740 -0.000 0.000 0.256 378 N C 0.846 176.381 175.510 0.042 0.000 0.993 378 N CA 0.435 53.458 53.050 -0.045 0.000 0.759 378 N CB -0.841 37.595 38.487 -0.085 0.000 0.906 378 N HN 0.300 nan 8.380 nan 0.000 0.541 379 T N -1.057 113.560 114.554 0.104 0.000 2.894 379 T HA -0.014 4.336 4.350 -0.000 0.000 0.258 379 T C 0.992 175.742 174.700 0.082 0.000 1.043 379 T CA 1.065 63.226 62.100 0.101 0.000 1.141 379 T CB 0.231 69.180 68.868 0.136 0.000 0.873 379 T HN 0.388 nan 8.240 nan 0.000 0.449 388 Q N 2.447 122.440 119.800 0.322 0.000 2.373 388 Q HA 0.589 4.929 4.340 -0.000 0.000 0.255 388 Q C -1.008 175.165 176.000 0.288 0.000 0.980 388 Q CA -0.195 55.811 55.803 0.339 0.000 0.882 388 Q CB 0.419 29.233 28.738 0.126 0.000 1.249 388 Q HN 0.663 nan 8.270 nan 0.000 0.438 389 F N 0.636 120.621 119.950 0.058 0.000 2.613 389 F HA 0.491 5.018 4.527 -0.000 0.000 0.314 389 F C -0.220 175.542 175.800 -0.064 0.000 1.075 389 F CA -1.047 56.933 58.000 -0.033 0.000 0.945 389 F CB 0.774 39.713 39.000 -0.101 0.000 1.310 389 F HN 0.293 nan 8.300 nan 0.000 0.467 390 V N 2.523 122.516 119.914 0.131 0.000 2.500 390 V HA 0.263 4.382 4.120 -0.000 0.000 0.243 390 V C 0.260 176.397 176.094 0.071 0.000 1.039 390 V CA 1.727 64.059 62.300 0.054 0.000 1.053 390 V CB 0.095 31.969 31.823 0.085 0.000 0.695 390 V HN 0.857 nan 8.190 nan 0.000 0.463 391 M N -1.639 118.063 119.600 0.171 0.000 2.578 391 M HA 0.405 4.885 4.480 -0.000 0.000 0.276 391 M C 0.223 176.602 176.300 0.132 0.000 1.245 391 M CA -0.450 54.922 55.300 0.119 0.000 0.871 391 M CB 1.704 34.312 32.600 0.014 0.000 1.722 391 M HN -0.063 nan 8.290 nan 0.000 0.473 392 Q N 1.253 121.092 119.800 0.065 0.000 2.163 392 Q HA 0.251 4.591 4.340 -0.000 0.000 0.198 392 Q C 1.061 177.025 176.000 -0.060 0.000 0.954 392 Q CA 1.729 57.512 55.803 -0.034 0.000 0.851 392 Q CB 0.043 28.765 28.738 -0.026 0.000 0.928 392 Q HN 1.137 nan 8.270 nan 0.000 0.459 393 G N 0.640 109.390 108.800 -0.084 0.000 2.651 393 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.315 393 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.315 393 G C 0.124 174.923 174.900 -0.169 0.000 1.258 393 G CA 0.552 45.487 45.100 -0.274 0.000 1.002 393 G HN 0.416 nan 8.290 nan 0.000 0.551 394 F N 2.663 122.588 119.950 -0.041 0.000 2.693 394 F HA 0.329 4.855 4.527 -0.000 0.000 0.303 394 F C 1.075 176.708 175.800 -0.279 0.000 1.097 394 F CA -0.605 57.281 58.000 -0.189 0.000 1.330 394 F CB -0.266 38.538 39.000 -0.327 0.000 1.067 394 F HN 0.102 nan 8.300 nan 0.000 0.565 395 D N -0.062 120.336 120.400 -0.003 0.000 2.423 395 D HA -0.014 4.625 4.640 -0.000 0.000 0.238 395 D C 1.228 177.515 176.300 -0.021 0.000 1.142 395 D CA 0.281 54.251 54.000 -0.050 0.000 0.884 395 D CB 0.646 41.411 40.800 -0.058 0.000 1.199 395 D HN 0.034 nan 8.370 nan 0.000 0.438 396 F N 0.233 120.206 119.950 0.040 0.000 2.128 396 F HA -0.086 4.441 4.527 -0.000 0.000 0.295 396 F C 1.307 177.153 175.800 0.076 0.000 1.100 396 F CA 0.650 58.697 58.000 0.079 0.000 1.260 396 F CB -0.023 38.987 39.000 0.016 0.000 1.009 396 F HN 0.217 nan 8.300 nan 0.000 0.476 397 E N 0.074 120.396 120.200 0.203 0.000 2.409 397 E HA 0.387 4.737 4.350 -0.000 0.000 0.257 397 E C 0.849 177.413 176.600 -0.059 0.000 1.150 397 E CA 0.610 57.056 56.400 0.077 0.000 0.942 397 E CB -0.221 29.490 29.700 0.018 0.000 0.979 397 E HN 0.348 nan 8.360 nan 0.000 0.447 398 G N -0.037 108.716 108.800 -0.078 0.000 2.525 398 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.248 398 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.248 398 G C -0.608 174.273 174.900 -0.030 0.000 1.238 398 G CA -0.055 44.851 45.100 -0.323 0.000 0.926 398 G HN 0.944 nan 8.290 nan 0.000 0.574 399 F N -3.304 116.685 119.950 0.064 0.000 2.719 399 F HA 0.689 5.216 4.527 -0.000 0.000 0.309 399 F C -3.003 172.802 175.800 0.008 0.000 1.138 399 F CA -2.278 55.724 58.000 0.002 0.000 0.943 399 F CB 0.855 39.809 39.000 -0.076 0.000 1.304 399 F HN 0.472 nan 8.300 nan 0.000 0.445 400 P HA 0.177 nan 4.420 nan 0.000 0.266 400 P C -0.026 177.324 177.300 0.085 0.000 1.215 400 P CA 0.189 63.309 63.100 0.034 0.000 0.763 400 P CB 0.884 32.557 31.700 -0.044 0.000 0.806 401 T N 0.507 115.092 114.554 0.052 0.000 2.888 401 T HA 0.301 4.651 4.350 -0.000 0.000 0.283 401 T C 1.279 176.021 174.700 0.071 0.000 1.013 401 T CA -0.654 61.468 62.100 0.036 0.000 0.938 401 T CB 0.228 69.077 68.868 -0.032 0.000 1.298 401 T HN 0.124 nan 8.240 nan 0.000 0.580 402 L N -0.085 121.209 121.223 0.118 0.000 2.291 402 L HA 0.037 4.377 4.340 -0.000 0.000 0.214 402 L C 2.641 179.621 176.870 0.184 0.000 1.120 402 L CA 0.802 55.764 54.840 0.203 0.000 0.799 402 L CB -0.480 41.736 42.059 0.260 0.000 0.925 402 L HN 0.693 nan 8.230 nan 0.000 0.446 403 M N -0.010 119.660 119.600 0.117 0.000 2.132 403 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 403 M C 1.698 177.920 176.300 -0.130 0.000 1.065 403 M CA 1.765 56.972 55.300 -0.155 0.000 1.122 403 M CB -0.437 32.099 32.600 -0.107 0.000 1.365 403 M HN 0.124 nan 8.290 nan 0.000 0.411 404 D N 0.107 120.479 120.400 -0.046 0.000 2.097 404 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 404 D C 1.899 178.176 176.300 -0.039 0.000 0.989 404 D CA 1.758 55.730 54.000 -0.047 0.000 0.827 404 D CB -0.239 40.539 40.800 -0.036 0.000 0.966 404 D HN 0.509 nan 8.370 nan 0.000 0.456 405 A N 1.161 124.003 122.820 0.036 0.000 1.940 405 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 405 A C 2.186 179.933 177.584 0.272 0.000 1.176 405 A CA 1.029 53.170 52.037 0.173 0.000 0.631 405 A CB -0.674 18.534 19.000 0.346 0.000 0.814 405 A HN 0.207 nan 8.150 nan 0.000 0.446 406 L N -0.003 121.301 121.223 0.136 0.000 1.994 406 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 406 L C 2.284 179.177 176.870 0.038 0.000 1.071 406 L CA 1.875 56.764 54.840 0.081 0.000 0.745 406 L CB -0.497 41.455 42.059 -0.179 0.000 0.892 406 L HN 0.442 nan 8.230 nan 0.000 0.431 407 I N -0.974 119.543 120.570 -0.088 0.000 2.208 407 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 407 I C 2.527 178.634 176.117 -0.017 0.000 1.097 407 I CA 1.388 62.614 61.300 -0.123 0.000 1.363 407 I CB -0.423 37.437 38.000 -0.232 0.000 1.051 407 I HN 0.316 nan 8.210 nan 0.000 0.413 408 L N 0.063 121.277 121.223 -0.015 0.000 2.079 408 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 408 L C 2.739 179.665 176.870 0.094 0.000 1.081 408 L CA 1.557 56.363 54.840 -0.056 0.000 0.752 408 L CB -0.590 41.254 42.059 -0.357 0.000 0.896 408 L HN 0.411 nan 8.230 nan 0.000 0.433 409 H N -0.125 119.073 119.070 0.213 0.000 2.363 409 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 409 H C 2.368 177.778 175.328 0.136 0.000 1.074 409 H CA 1.262 57.443 56.048 0.221 0.000 1.354 409 H CB 0.145 30.007 29.762 0.167 0.000 1.397 409 H HN 0.333 nan 8.280 nan 0.000 0.516 410 R N 0.033 120.656 120.500 0.205 0.000 2.096 410 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 410 R C 2.349 178.738 176.300 0.148 0.000 1.127 410 R CA 0.958 57.149 56.100 0.151 0.000 0.968 410 R CB -0.296 30.056 30.300 0.088 0.000 0.861 410 R HN 0.105 nan 8.270 nan 0.000 0.440 411 L N 1.074 122.374 121.223 0.128 0.000 2.046 411 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 411 L C 1.961 178.924 176.870 0.156 0.000 1.077 411 L CA 1.692 56.610 54.840 0.130 0.000 0.747 411 L CB -0.328 41.792 42.059 0.102 0.000 0.896 411 L HN 0.102 nan 8.230 nan 0.000 0.432 412 I N -0.293 120.388 120.570 0.185 0.000 2.226 412 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 412 I C 2.521 178.804 176.117 0.277 0.000 1.100 412 I CA 1.336 62.776 61.300 0.233 0.000 1.374 412 I CB -1.320 36.840 38.000 0.268 0.000 1.057 412 I HN 0.395 nan 8.210 nan 0.000 0.413 413 E N 1.344 121.693 120.200 0.248 0.000 2.110 413 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 413 E C 2.280 178.993 176.600 0.187 0.000 0.988 413 E CA 1.701 58.231 56.400 0.218 0.000 0.804 413 E CB -0.074 29.719 29.700 0.156 0.000 0.745 413 E HN 0.286 nan 8.360 nan 0.000 0.458 414 S N -0.735 115.057 115.700 0.154 0.000 2.368 414 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 414 S C 1.983 176.640 174.600 0.095 0.000 1.030 414 S CA 1.117 59.387 58.200 0.117 0.000 0.999 414 S CB -0.271 62.998 63.200 0.115 0.000 0.844 414 S HN 0.187 nan 8.310 nan 0.000 0.459 415 V N 0.375 120.339 119.914 0.085 0.000 2.343 415 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 415 V C 1.859 177.897 176.094 -0.093 0.000 1.051 415 V CA 1.681 63.968 62.300 -0.021 0.000 1.036 415 V CB -0.827 30.912 31.823 -0.139 0.000 0.654 415 V HN 0.498 nan 8.190 nan 0.000 0.451 416 Y N -0.067 120.236 120.300 0.005 0.000 2.184 416 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 416 Y C 2.671 178.564 175.900 -0.012 0.000 1.129 416 Y CA 1.614 59.707 58.100 -0.013 0.000 1.144 416 Y CB -0.163 38.292 38.460 -0.009 0.000 0.995 416 Y HN 0.018 nan 8.280 nan 0.000 0.513 417 K N -0.081 120.418 120.400 0.164 0.000 2.063 417 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 417 K C 2.472 179.100 176.600 0.046 0.000 1.048 417 K CA 1.529 57.868 56.287 0.088 0.000 0.928 417 K CB -0.413 32.132 32.500 0.075 0.000 0.713 417 K HN 0.236 nan 8.250 nan 0.000 0.442 418 S N 0.971 116.690 115.700 0.032 0.000 2.368 418 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 418 S C 1.751 176.339 174.600 -0.020 0.000 1.030 418 S CA 1.840 60.040 58.200 0.000 0.000 0.999 418 S CB -0.303 62.889 63.200 -0.013 0.000 0.844 418 S HN 0.423 nan 8.310 nan 0.000 0.459 419 N N 0.492 119.175 118.700 -0.029 0.000 2.069 419 N HA -0.081 4.659 4.740 -0.000 0.000 0.191 419 N C 1.952 177.441 175.510 -0.036 0.000 1.031 419 N CA 1.928 54.945 53.050 -0.054 0.000 0.852 419 N CB -0.260 38.181 38.487 -0.077 0.000 1.018 419 N HN 0.312 nan 8.380 nan 0.000 0.423 420 M N -0.073 119.527 119.600 0.000 0.000 2.067 420 M HA -0.115 4.365 4.480 -0.000 0.000 0.260 420 M C 2.025 178.318 176.300 -0.013 0.000 1.069 420 M CA 1.461 56.760 55.300 -0.001 0.000 1.117 420 M CB -0.850 31.761 32.600 0.019 0.000 1.334 420 M HN 0.357 nan 8.290 nan 0.000 0.407 421 M N -0.904 118.692 119.600 -0.007 0.000 2.394 421 M HA 0.058 4.538 4.480 -0.000 0.000 0.264 421 M C 1.093 177.383 176.300 -0.018 0.000 1.073 421 M CA 0.937 56.231 55.300 -0.010 0.000 1.111 421 M CB -0.617 31.982 32.600 -0.003 0.000 1.401 421 M HN 0.539 nan 8.290 nan 0.000 0.448 422 G N 2.612 111.396 108.800 -0.026 0.000 2.314 422 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.292 422 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.292 422 G C -0.041 174.844 174.900 -0.025 0.000 1.059 422 G CA 0.417 45.497 45.100 -0.033 0.000 0.982 422 G HN 0.643 nan 8.290 nan 0.000 0.505 423 S N -1.402 114.285 115.700 -0.022 0.000 2.546 423 S HA 0.757 5.227 4.470 -0.000 0.000 0.274 423 S C -0.121 174.467 174.600 -0.021 0.000 1.121 423 S CA 0.134 58.323 58.200 -0.018 0.000 0.887 423 S CB 1.988 65.182 63.200 -0.010 0.000 1.094 423 S HN 0.772 nan 8.310 nan 0.000 0.474 424 T N 3.316 117.856 114.554 -0.022 0.000 2.946 424 T HA 0.309 4.659 4.350 -0.000 0.000 0.311 424 T C -0.247 174.449 174.700 -0.006 0.000 1.063 424 T CA 0.155 62.240 62.100 -0.025 0.000 1.139 424 T CB -0.316 68.539 68.868 -0.022 0.000 0.994 424 T HN 0.536 nan 8.240 nan 0.000 0.547 425 L N 3.454 124.677 121.223 0.001 0.000 2.362 425 L HA 0.419 4.759 4.340 -0.000 0.000 0.275 425 L C 0.427 177.322 176.870 0.042 0.000 0.998 425 L CA -1.082 53.771 54.840 0.022 0.000 0.820 425 L CB 1.561 43.638 42.059 0.030 0.000 1.270 425 L HN 0.550 nan 8.230 nan 0.000 0.415 426 N N 2.091 120.819 118.700 0.047 0.000 2.497 426 N HA 0.113 4.853 4.740 -0.000 0.000 0.268 426 N C -0.211 175.350 175.510 0.084 0.000 1.171 426 N CA 0.198 53.288 53.050 0.067 0.000 0.948 426 N CB 1.879 40.402 38.487 0.059 0.000 1.069 426 N HN 0.406 nan 8.380 nan 0.000 0.460 427 V N 2.442 122.425 119.914 0.115 0.000 3.276 427 V HA 0.012 4.132 4.120 -0.000 0.000 0.319 427 V C 1.368 177.547 176.094 0.141 0.000 1.476 427 V CA 0.074 62.453 62.300 0.132 0.000 1.097 427 V CB -0.026 31.889 31.823 0.154 0.000 0.988 427 V HN 0.705 nan 8.190 nan 0.000 0.473 428 S N 1.435 117.217 115.700 0.136 0.000 2.383 428 S HA -0.161 4.308 4.470 -0.000 0.000 0.229 428 S C 1.580 176.239 174.600 0.098 0.000 1.030 428 S CA 1.725 60.005 58.200 0.135 0.000 1.002 428 S CB -0.196 63.088 63.200 0.140 0.000 0.829 428 S HN 0.671 nan 8.310 nan 0.000 0.467 429 N N 1.070 119.851 118.700 0.135 0.000 2.412 429 N HA 0.194 4.934 4.740 -0.000 0.000 0.184 429 N C 1.223 176.819 175.510 0.143 0.000 1.101 429 N CA 0.009 53.184 53.050 0.209 0.000 0.881 429 N CB -0.340 38.308 38.487 0.270 0.000 0.969 429 N HN 0.184 nan 8.380 nan 0.000 0.459 430 I N 1.403 122.035 120.570 0.104 0.000 2.227 430 I HA -0.303 3.867 4.170 -0.000 0.000 0.250 430 I C 1.870 177.863 176.117 -0.206 0.000 1.087 430 I CA 1.526 62.865 61.300 0.066 0.000 1.352 430 I CB -1.182 36.839 38.000 0.035 0.000 1.043 430 I HN 0.159 nan 8.210 nan 0.000 0.425 431 S N -2.005 113.437 115.700 -0.430 0.000 2.575 431 S HA 0.051 4.521 4.470 -0.000 0.000 0.215 431 S C 0.984 175.252 174.600 -0.553 0.000 0.966 431 S CA -0.287 57.514 58.200 -0.665 0.000 0.911 431 S CB -0.277 62.271 63.200 -1.087 0.000 0.780 431 S HN 0.562 nan 8.310 nan 0.000 0.514 432 H N 0.365 119.342 119.070 -0.154 0.000 3.979 432 H HA 0.441 4.997 4.556 -0.000 0.000 0.141 432 H C 0.330 175.563 175.328 -0.159 0.000 1.545 432 H CA -0.591 55.402 56.048 -0.092 0.000 1.404 432 H CB -0.786 28.993 29.762 0.029 0.000 0.943 432 H HN 0.256 nan 8.280 nan 0.000 0.596 433 Y N 0.000 120.377 120.300 0.128 0.000 2.660 433 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 433 Y CA 0.000 58.128 58.100 0.047 0.000 1.940 433 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758