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 3nzr_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLKANFYKNR VCLNVLAGSV DNAADIYDAA EGHVLVGVLS KNYPDVDTAV DATA SEQUENCE EDXKKYSEVT NNAVSVGLGA GDPNQSXXVS LISQHVQPQH INQVFTGVAT DATA SEQUENCE SRALAGQDKS IVNGLISPTG TVGXVKISTG PLSSRSEDAI VPVETAIAXL DATA SEQUENCE KDXGGSSVKY FPXGGLETRE EFACVAKACA DKDFWLEPTG GIDLENYEEI DATA SEQUENCE XQIALDAGVS KIIPHIYSSI IDKATGNTRP EDVKTLLDXT KKLLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.056 0.000 1.055 2 S CA 0.000 58.227 58.200 0.044 0.000 1.107 2 S CB 0.000 63.220 63.200 0.034 0.000 0.593 3 L N 0.129 121.391 121.223 0.066 0.000 2.640 3 L HA 0.346 4.686 4.340 -0.000 0.000 0.230 3 L C 0.254 177.191 176.870 0.111 0.000 1.123 3 L CA 0.297 55.184 54.840 0.078 0.000 0.900 3 L CB 0.107 42.207 42.059 0.067 0.000 1.146 3 L HN 0.171 nan 8.230 nan 0.000 0.484 4 K N 1.599 122.070 120.400 0.119 0.000 2.293 4 K HA 0.488 4.808 4.320 -0.000 0.000 0.267 4 K C -0.096 176.601 176.600 0.162 0.000 1.010 4 K CA -0.219 56.167 56.287 0.165 0.000 0.875 4 K CB 1.804 34.396 32.500 0.153 0.000 1.106 4 K HN -0.058 nan 8.250 nan 0.000 0.450 5 A N 3.047 125.977 122.820 0.183 0.000 2.507 5 A HA -0.035 4.285 4.320 -0.000 0.000 0.235 5 A C 0.533 178.169 177.584 0.086 0.000 1.070 5 A CA 0.000 52.077 52.037 0.066 0.000 0.768 5 A CB -0.027 18.912 19.000 -0.102 0.000 1.011 5 A HN 0.654 nan 8.150 nan 0.000 0.502 6 N N 1.377 120.081 118.700 0.007 0.000 2.918 6 N HA 0.272 5.012 4.740 -0.000 0.000 0.247 6 N C -1.352 174.264 175.510 0.176 0.000 1.117 6 N CA -0.212 52.916 53.050 0.131 0.000 1.005 6 N CB -0.724 37.824 38.487 0.103 0.000 1.297 6 N HN 0.422 nan 8.380 nan 0.000 0.513 7 F N 2.170 122.174 119.950 0.089 0.000 2.495 7 F HA 0.086 4.613 4.527 -0.000 0.000 0.365 7 F C 0.735 176.505 175.800 -0.049 0.000 1.090 7 F CA -0.508 57.498 58.000 0.011 0.000 1.235 7 F CB 0.322 39.257 39.000 -0.109 0.000 1.119 7 F HN 0.318 nan 8.300 nan 0.000 0.562 8 Y N 5.020 125.238 120.300 -0.136 0.000 2.465 8 Y HA 0.127 4.677 4.550 -0.000 0.000 0.331 8 Y C 0.634 176.423 175.900 -0.184 0.000 1.102 8 Y CA -0.993 56.806 58.100 -0.502 0.000 1.358 8 Y CB 0.230 38.352 38.460 -0.564 0.000 1.213 8 Y HN 0.595 nan 8.280 nan 0.000 0.525 9 K N 3.715 123.546 120.400 -0.949 0.000 3.020 9 K HA -0.343 3.976 4.320 -0.000 0.000 0.266 9 K C 0.197 176.632 176.600 -0.275 0.000 1.067 9 K CA 1.287 57.220 56.287 -0.590 0.000 0.780 9 K CB -2.019 30.119 32.500 -0.604 0.000 1.220 9 K HN 0.903 nan 8.250 nan 0.000 0.483 10 N N -1.236 117.361 118.700 -0.171 0.000 2.693 10 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 10 N C 0.390 175.763 175.510 -0.228 0.000 1.119 10 N CA 1.534 54.502 53.050 -0.137 0.000 0.717 10 N CB -0.205 38.193 38.487 -0.149 0.000 1.071 10 N HN 0.394 nan 8.380 nan 0.000 0.555 11 R N -1.671 118.769 120.500 -0.101 0.000 2.320 11 R HA 0.385 4.725 4.340 -0.000 0.000 0.193 11 R C -0.125 176.246 176.300 0.118 0.000 0.885 11 R CA 0.654 56.699 56.100 -0.092 0.000 1.085 11 R CB 0.498 30.772 30.300 -0.043 0.000 1.253 11 R HN 0.064 nan 8.270 nan 0.000 0.636 12 V N 0.626 120.712 119.914 0.287 0.000 2.638 12 V HA 0.379 4.498 4.120 -0.000 0.000 0.306 12 V C -0.937 175.259 176.094 0.170 0.000 1.052 12 V CA -1.105 61.362 62.300 0.280 0.000 0.885 12 V CB 2.629 34.568 31.823 0.192 0.000 0.999 12 V HN 0.229 nan 8.190 nan 0.000 0.424 13 C N 6.500 125.769 119.300 -0.051 0.000 2.346 13 C HA 0.647 5.107 4.460 -0.000 0.000 0.326 13 C C -0.161 174.727 174.990 -0.170 0.000 1.224 13 C CA -0.654 58.176 59.018 -0.312 0.000 1.408 13 C CB -0.174 26.980 27.740 -0.977 0.000 2.089 13 C HN 0.878 nan 8.230 nan 0.000 0.456 14 L N 5.500 126.658 121.223 -0.109 0.000 2.426 14 L HA 0.346 4.686 4.340 -0.000 0.000 0.271 14 L C 0.339 177.107 176.870 -0.170 0.000 1.169 14 L CA 0.314 55.093 54.840 -0.100 0.000 0.836 14 L CB 0.309 42.312 42.059 -0.094 0.000 1.112 14 L HN 0.666 nan 8.230 nan 0.000 0.465 15 N N 2.568 121.144 118.700 -0.206 0.000 2.491 15 N HA 0.511 5.251 4.740 -0.000 0.000 0.274 15 N C -1.292 174.145 175.510 -0.120 0.000 1.023 15 N CA -0.333 52.545 53.050 -0.286 0.000 0.902 15 N CB 1.802 39.888 38.487 -0.669 0.000 1.267 15 N HN 0.399 nan 8.380 nan 0.000 0.503 16 V N 1.036 120.939 119.914 -0.018 0.000 2.962 16 V HA 0.638 4.758 4.120 -0.000 0.000 0.313 16 V C -0.123 176.002 176.094 0.052 0.000 1.099 16 V CA -1.057 61.302 62.300 0.098 0.000 0.971 16 V CB 1.713 33.559 31.823 0.038 0.000 1.028 16 V HN 0.347 nan 8.190 nan 0.000 0.430 17 L N 2.758 123.997 121.223 0.027 0.000 2.397 17 L HA 0.729 5.069 4.340 -0.000 0.000 0.271 17 L C 0.707 177.562 176.870 -0.026 0.000 1.148 17 L CA -0.083 54.704 54.840 -0.087 0.000 0.825 17 L CB 1.150 43.083 42.059 -0.210 0.000 1.117 17 L HN 0.984 nan 8.230 nan 0.000 0.456 18 A N 1.591 124.398 122.820 -0.021 0.000 2.305 18 A HA 0.565 4.885 4.320 -0.000 0.000 0.322 18 A C 0.897 178.522 177.584 0.069 0.000 1.187 18 A CA -0.097 51.980 52.037 0.067 0.000 0.825 18 A CB 1.236 20.357 19.000 0.203 0.000 1.164 18 A HN 0.913 nan 8.150 nan 0.000 0.498 19 G N 0.569 109.416 108.800 0.078 0.000 2.712 19 G HA2 0.361 4.321 3.960 -0.000 0.000 0.212 19 G HA3 0.361 4.321 3.960 -0.000 0.000 0.212 19 G C 0.515 175.482 174.900 0.112 0.000 1.142 19 G CA 1.030 46.169 45.100 0.065 0.000 0.789 19 G HN 1.741 nan 8.290 nan 0.000 0.535 20 S N -2.583 113.223 115.700 0.177 0.000 2.611 20 S HA 0.229 4.699 4.470 -0.000 0.000 0.270 20 S C 0.494 175.105 174.600 0.017 0.000 1.131 20 S CA -0.031 58.239 58.200 0.116 0.000 0.826 20 S CB 1.195 64.412 63.200 0.028 0.000 1.095 20 S HN 0.011 nan 8.310 nan 0.000 0.461 21 V N 1.082 120.817 119.914 -0.298 0.000 2.343 21 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 21 V C 2.406 178.375 176.094 -0.208 0.000 1.051 21 V CA 2.621 64.597 62.300 -0.540 0.000 1.036 21 V CB -1.116 30.375 31.823 -0.553 0.000 0.654 21 V HN 1.051 nan 8.190 nan 0.000 0.451 22 D N 0.174 120.503 120.400 -0.118 0.000 2.117 22 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 22 D C 1.994 178.284 176.300 -0.018 0.000 0.987 22 D CA 1.576 55.540 54.000 -0.059 0.000 0.829 22 D CB -0.200 40.575 40.800 -0.041 0.000 0.961 22 D HN 0.426 nan 8.370 nan 0.000 0.460 23 N N -0.227 118.476 118.700 0.006 0.000 2.120 23 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 23 N C 1.600 177.146 175.510 0.059 0.000 1.024 23 N CA 1.698 54.769 53.050 0.035 0.000 0.852 23 N CB -0.430 38.087 38.487 0.050 0.000 1.003 23 N HN 0.219 nan 8.380 nan 0.000 0.424 24 A N 0.343 123.216 122.820 0.089 0.000 1.908 24 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 24 A C 2.378 180.014 177.584 0.086 0.000 1.181 24 A CA 2.037 54.148 52.037 0.124 0.000 0.627 24 A CB -1.314 17.822 19.000 0.227 0.000 0.818 24 A HN 0.455 nan 8.150 nan 0.000 0.445 25 A N 0.060 122.899 122.820 0.032 0.000 1.883 25 A HA -0.213 4.106 4.320 -0.000 0.000 0.217 25 A C 1.786 179.418 177.584 0.080 0.000 1.186 25 A CA 1.999 54.059 52.037 0.039 0.000 0.624 25 A CB -0.642 18.354 19.000 -0.007 0.000 0.822 25 A HN 0.467 nan 8.150 nan 0.000 0.444 26 D N -0.170 120.259 120.400 0.049 0.000 2.144 26 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 26 D C 1.829 178.155 176.300 0.044 0.000 0.978 26 D CA 1.040 55.063 54.000 0.038 0.000 0.833 26 D CB -0.322 40.490 40.800 0.020 0.000 0.961 26 D HN 0.529 nan 8.370 nan 0.000 0.470 27 I N -0.139 120.466 120.570 0.058 0.000 2.252 27 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 27 I C 2.273 178.422 176.117 0.054 0.000 1.102 27 I CA 0.802 62.128 61.300 0.043 0.000 1.385 27 I CB -0.202 37.831 38.000 0.055 0.000 1.064 27 I HN -0.023 nan 8.210 nan 0.000 0.414 28 Y N 1.950 122.236 120.300 -0.025 0.000 2.145 28 Y HA -0.321 4.229 4.550 -0.000 0.000 0.286 28 Y C 2.210 178.080 175.900 -0.050 0.000 1.145 28 Y CA 1.870 59.946 58.100 -0.040 0.000 1.148 28 Y CB -0.222 38.220 38.460 -0.031 0.000 0.981 28 Y HN 0.199 nan 8.280 nan 0.000 0.507 29 D N 0.041 120.475 120.400 0.057 0.000 2.117 29 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 29 D C 2.284 178.529 176.300 -0.092 0.000 0.987 29 D CA 1.498 55.477 54.000 -0.035 0.000 0.829 29 D CB -0.654 40.161 40.800 0.025 0.000 0.961 29 D HN 0.479 nan 8.370 nan 0.000 0.460 30 A N 0.871 123.654 122.820 -0.062 0.000 1.933 30 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 30 A C 2.167 179.691 177.584 -0.100 0.000 1.175 30 A CA 1.912 53.909 52.037 -0.067 0.000 0.628 30 A CB -0.453 18.519 19.000 -0.046 0.000 0.814 30 A HN 0.232 nan 8.150 nan 0.000 0.444 31 A N -1.146 121.591 122.820 -0.139 0.000 2.238 31 A HA 0.274 4.594 4.320 -0.000 0.000 0.208 31 A C 0.670 178.135 177.584 -0.198 0.000 1.177 31 A CA 0.738 52.685 52.037 -0.150 0.000 0.804 31 A CB -0.499 18.412 19.000 -0.148 0.000 0.823 31 A HN 0.570 nan 8.150 nan 0.000 0.482 32 E N -2.389 117.655 120.200 -0.260 0.000 2.539 32 E HA -0.284 4.066 4.350 -0.000 0.000 0.253 32 E C 0.917 177.106 176.600 -0.685 0.000 1.145 32 E CA 0.450 56.650 56.400 -0.333 0.000 0.738 32 E CB -2.053 27.569 29.700 -0.130 0.000 1.308 32 E HN 1.498 nan 8.360 nan 0.000 0.409 33 G N 0.240 108.487 108.800 -0.922 0.000 2.179 33 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.260 33 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.260 33 G C 0.048 174.576 174.900 -0.621 0.000 0.977 33 G CA 0.437 44.840 45.100 -1.161 0.000 0.641 33 G HN 0.495 nan 8.290 nan 0.000 0.533 34 H N -0.193 118.745 119.070 -0.220 0.000 2.553 34 H HA 0.616 5.172 4.556 -0.000 0.000 0.222 34 H C 0.074 175.311 175.328 -0.152 0.000 1.779 34 H CA 0.551 56.525 56.048 -0.124 0.000 1.241 34 H CB 0.183 29.926 29.762 -0.031 0.000 1.647 34 H HN 0.417 nan 8.280 nan 0.000 0.523 35 V N 1.755 121.623 119.914 -0.076 0.000 3.242 35 V HA 0.427 4.547 4.120 -0.000 0.000 0.298 35 V C -1.702 174.354 176.094 -0.064 0.000 1.352 35 V CA -0.837 61.415 62.300 -0.081 0.000 1.052 35 V CB 3.275 35.065 31.823 -0.056 0.000 1.101 35 V HN 0.352 nan 8.190 nan 0.000 0.446 36 L N 3.504 124.667 121.223 -0.100 0.000 2.410 36 L HA 0.660 5.000 4.340 -0.000 0.000 0.270 36 L C -0.945 175.887 176.870 -0.064 0.000 0.983 36 L CA -0.852 53.934 54.840 -0.090 0.000 0.822 36 L CB 2.129 44.061 42.059 -0.212 0.000 1.285 36 L HN 0.425 nan 8.230 nan 0.000 0.409 37 V N 2.075 121.982 119.914 -0.011 0.000 2.370 37 V HA 0.453 4.573 4.120 -0.000 0.000 0.279 37 V C 0.699 176.763 176.094 -0.051 0.000 1.029 37 V CA -0.446 61.852 62.300 -0.004 0.000 0.870 37 V CB 1.482 33.342 31.823 0.061 0.000 0.984 37 V HN 0.855 nan 8.190 nan 0.000 0.451 38 G N 4.307 113.065 108.800 -0.070 0.000 2.355 38 G HA2 0.507 4.467 3.960 -0.000 0.000 0.276 38 G HA3 0.507 4.467 3.960 -0.000 0.000 0.276 38 G C -0.732 174.062 174.900 -0.176 0.000 1.198 38 G CA -0.154 44.887 45.100 -0.099 0.000 0.876 38 G HN 0.585 nan 8.290 nan 0.000 0.478 39 V N 3.821 123.622 119.914 -0.188 0.000 2.531 39 V HA 0.383 4.503 4.120 -0.000 0.000 0.301 39 V C 0.020 176.071 176.094 -0.071 0.000 1.034 39 V CA -0.720 61.441 62.300 -0.231 0.000 0.865 39 V CB 1.580 33.139 31.823 -0.440 0.000 0.995 39 V HN 0.616 nan 8.190 nan 0.000 0.424 40 L N 3.598 124.806 121.223 -0.025 0.000 2.289 40 L HA 0.363 4.702 4.340 -0.000 0.000 0.285 40 L C 1.657 178.600 176.870 0.121 0.000 1.049 40 L CA -0.255 54.588 54.840 0.005 0.000 0.804 40 L CB 1.878 43.901 42.059 -0.060 0.000 1.195 40 L HN 0.865 nan 8.230 nan 0.000 0.428 41 S N 1.534 117.298 115.700 0.106 0.000 2.399 41 S HA -0.192 4.277 4.470 -0.000 0.000 0.231 41 S C 1.593 176.288 174.600 0.159 0.000 1.022 41 S CA 0.834 59.135 58.200 0.168 0.000 0.983 41 S CB -0.168 63.079 63.200 0.078 0.000 0.803 41 S HN 0.692 nan 8.310 nan 0.000 0.480 42 K N 1.152 121.588 120.400 0.059 0.000 2.515 42 K HA 0.105 4.425 4.320 -0.000 0.000 0.196 42 K C 0.547 177.118 176.600 -0.047 0.000 1.038 42 K CA 0.523 56.818 56.287 0.013 0.000 0.967 42 K CB -0.166 32.328 32.500 -0.010 0.000 0.780 42 K HN 0.308 nan 8.250 nan 0.000 0.483 43 N N 0.030 118.655 118.700 -0.124 0.000 2.314 43 N HA 0.013 4.753 4.740 -0.000 0.000 0.200 43 N C -1.058 174.056 175.510 -0.660 0.000 1.135 43 N CA 0.402 53.230 53.050 -0.371 0.000 0.835 43 N CB 0.343 38.541 38.487 -0.482 0.000 0.989 43 N HN 0.086 nan 8.380 nan 0.000 0.478 44 Y N -0.423 119.871 120.300 -0.010 0.000 2.512 44 Y HA 0.360 4.910 4.550 -0.000 0.000 0.348 44 Y C -1.537 174.362 175.900 -0.001 0.000 0.990 44 Y CA -1.813 56.285 58.100 -0.002 0.000 1.033 44 Y CB 1.768 40.228 38.460 -0.000 0.000 1.259 44 Y HN -0.156 nan 8.280 nan 0.000 0.461 45 P HA 0.019 nan 4.420 nan 0.000 0.235 45 P C -0.685 176.663 177.300 0.080 0.000 1.177 45 P CA 1.141 64.292 63.100 0.085 0.000 0.785 45 P CB 1.010 32.748 31.700 0.063 0.000 0.885 46 D N -2.650 117.810 120.400 0.099 0.000 2.692 46 D HA 0.012 4.652 4.640 -0.000 0.000 0.290 46 D C 0.677 177.001 176.300 0.042 0.000 1.281 46 D CA -0.631 53.404 54.000 0.059 0.000 0.804 46 D CB 1.395 42.218 40.800 0.038 0.000 1.331 46 D HN -0.327 nan 8.370 nan 0.000 0.432 47 V N 0.600 120.527 119.914 0.022 0.000 2.343 47 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 47 V C 1.720 177.793 176.094 -0.036 0.000 1.051 47 V CA 2.231 64.534 62.300 0.005 0.000 1.036 47 V CB -0.619 31.228 31.823 0.041 0.000 0.654 47 V HN 0.554 nan 8.190 nan 0.000 0.451 48 D N -0.212 120.166 120.400 -0.037 0.000 2.117 48 D HA -0.104 4.535 4.640 -0.000 0.000 0.198 48 D C 2.328 178.584 176.300 -0.074 0.000 0.982 48 D CA 1.716 55.674 54.000 -0.070 0.000 0.828 48 D CB -0.376 40.387 40.800 -0.062 0.000 0.967 48 D HN 0.402 nan 8.370 nan 0.000 0.464 49 T N 0.782 115.311 114.554 -0.042 0.000 2.708 49 T HA -0.115 4.234 4.350 -0.000 0.000 0.266 49 T C 2.044 176.619 174.700 -0.209 0.000 1.037 49 T CA 1.523 63.607 62.100 -0.026 0.000 1.146 49 T CB -0.347 68.580 68.868 0.097 0.000 0.865 49 T HN 0.173 nan 8.240 nan 0.000 0.435 50 A N 1.156 123.748 122.820 -0.380 0.000 1.883 50 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 50 A C 2.617 179.916 177.584 -0.475 0.000 1.186 50 A CA 1.685 53.193 52.037 -0.881 0.000 0.624 50 A CB -1.214 17.464 19.000 -0.538 0.000 0.822 50 A HN 0.343 nan 8.150 nan 0.000 0.444 51 V N -0.071 119.704 119.914 -0.231 0.000 2.287 51 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 51 V C 2.563 178.594 176.094 -0.105 0.000 1.053 51 V CA 2.473 64.699 62.300 -0.124 0.000 1.027 51 V CB -0.711 31.071 31.823 -0.069 0.000 0.646 51 V HN 0.792 nan 8.190 nan 0.000 0.447 52 E N -0.129 120.007 120.200 -0.107 0.000 2.051 52 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 52 E C 1.153 177.732 176.600 -0.036 0.000 0.991 52 E CA 1.092 57.456 56.400 -0.060 0.000 0.799 52 E CB -0.015 29.657 29.700 -0.046 0.000 0.748 52 E HN 0.652 nan 8.360 nan 0.000 0.449 56 K N 0.609 121.024 120.400 0.025 0.000 2.057 56 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 56 K C 1.607 178.147 176.600 -0.101 0.000 1.049 56 K CA 1.728 57.981 56.287 -0.057 0.000 0.931 56 K CB -0.149 32.287 32.500 -0.106 0.000 0.714 56 K HN 0.102 nan 8.250 nan 0.000 0.440 57 Y N 0.947 121.230 120.300 -0.029 0.000 2.165 57 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 57 Y C 2.949 178.811 175.900 -0.064 0.000 1.155 57 Y CA 1.491 59.570 58.100 -0.036 0.000 1.164 57 Y CB -0.530 37.921 38.460 -0.016 0.000 0.978 57 Y HN 0.074 nan 8.280 nan 0.000 0.513 58 S N -0.005 115.754 115.700 0.098 0.000 2.370 58 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 58 S C 1.862 176.431 174.600 -0.051 0.000 1.033 58 S CA 1.769 59.978 58.200 0.014 0.000 1.011 58 S CB -0.294 62.917 63.200 0.019 0.000 0.852 58 S HN 0.551 nan 8.310 nan 0.000 0.457 59 E N 0.205 120.374 120.200 -0.052 0.000 2.110 59 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 59 E C 1.924 178.454 176.600 -0.116 0.000 0.988 59 E CA 1.569 57.925 56.400 -0.075 0.000 0.804 59 E CB -0.201 29.461 29.700 -0.063 0.000 0.745 59 E HN 0.668 nan 8.360 nan 0.000 0.458 60 V N -1.286 118.547 119.914 -0.135 0.000 3.649 60 V HA 0.126 4.246 4.120 -0.000 0.000 0.275 60 V C 1.349 177.248 176.094 -0.325 0.000 1.281 60 V CA 1.080 63.274 62.300 -0.176 0.000 1.143 60 V CB 0.049 31.791 31.823 -0.135 0.000 0.892 60 V HN 0.222 nan 8.190 nan 0.000 0.441 61 T N -3.508 110.814 114.554 -0.386 0.000 3.209 61 T HA 0.257 4.607 4.350 -0.000 0.000 0.295 61 T C 0.435 174.740 174.700 -0.660 0.000 0.977 61 T CA 0.143 61.796 62.100 -0.744 0.000 0.922 61 T CB -0.545 68.155 68.868 -0.280 0.000 1.152 61 T HN 0.351 nan 8.240 nan 0.000 0.527 62 N N 2.753 121.219 118.700 -0.389 0.000 2.714 62 N HA -0.216 4.524 4.740 -0.000 0.000 0.252 62 N C 0.299 175.763 175.510 -0.077 0.000 1.014 62 N CA 1.277 54.225 53.050 -0.170 0.000 0.735 62 N CB -1.969 36.460 38.487 -0.098 0.000 0.924 62 N HN 0.771 nan 8.380 nan 0.000 0.540 63 N N -2.526 116.132 118.700 -0.069 0.000 2.782 63 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 63 N C -0.205 175.312 175.510 0.013 0.000 1.101 63 N CA 1.143 54.185 53.050 -0.013 0.000 0.764 63 N CB -1.072 37.419 38.487 0.008 0.000 1.122 63 N HN 0.624 nan 8.380 nan 0.000 0.561 64 A N -0.023 122.799 122.820 0.003 0.000 3.091 64 A HA 0.549 4.868 4.320 -0.000 0.000 0.264 64 A C 0.034 177.641 177.584 0.039 0.000 1.673 64 A CA -0.159 51.906 52.037 0.046 0.000 1.362 64 A CB 0.220 19.292 19.000 0.120 0.000 1.137 64 A HN 0.139 nan 8.150 nan 0.000 0.617 65 V N 0.658 120.595 119.914 0.039 0.000 2.680 65 V HA 0.592 4.711 4.120 -0.000 0.000 0.309 65 V C 0.166 176.295 176.094 0.058 0.000 1.052 65 V CA -0.437 61.880 62.300 0.029 0.000 0.908 65 V CB 2.125 33.962 31.823 0.024 0.000 1.001 65 V HN 0.574 nan 8.190 nan 0.000 0.431 66 S N 3.775 119.504 115.700 0.048 0.000 2.530 66 S HA 0.584 5.053 4.470 -0.000 0.000 0.322 66 S C -0.774 173.876 174.600 0.085 0.000 1.085 66 S CA -0.507 57.780 58.200 0.145 0.000 1.096 66 S CB 1.151 64.411 63.200 0.101 0.000 0.988 66 S HN 0.477 nan 8.310 nan 0.000 0.466 67 V N 5.089 125.051 119.914 0.080 0.000 2.488 67 V HA 0.636 4.755 4.120 -0.000 0.000 0.277 67 V C 1.167 177.294 176.094 0.056 0.000 1.046 67 V CA 0.009 62.328 62.300 0.032 0.000 0.986 67 V CB 0.816 32.645 31.823 0.010 0.000 0.989 67 V HN 0.932 nan 8.190 nan 0.000 0.475 68 G N 2.978 111.799 108.800 0.034 0.000 2.600 68 G HA2 0.538 4.498 3.960 -0.000 0.000 0.303 68 G HA3 0.538 4.498 3.960 -0.000 0.000 0.303 68 G C 0.347 175.258 174.900 0.018 0.000 1.253 68 G CA -0.676 44.448 45.100 0.041 0.000 0.974 68 G HN 0.442 nan 8.290 nan 0.000 0.483 69 L N 0.543 121.773 121.223 0.012 0.000 2.007 69 L HA 0.240 4.580 4.340 -0.000 0.000 0.205 69 L C 1.538 178.404 176.870 -0.008 0.000 1.073 69 L CA 2.323 57.166 54.840 0.004 0.000 0.744 69 L CB -1.509 40.548 42.059 -0.004 0.000 0.898 69 L HN 1.098 nan 8.230 nan 0.000 0.435 70 G N -1.605 107.175 108.800 -0.033 0.000 3.434 70 G HA2 0.216 4.176 3.960 -0.000 0.000 0.686 70 G HA3 0.216 4.176 3.960 -0.000 0.000 0.686 70 G C 0.530 175.408 174.900 -0.037 0.000 1.099 70 G CA -0.391 44.681 45.100 -0.046 0.000 0.931 70 G HN 0.894 nan 8.290 nan 0.000 0.520 71 A N 0.984 123.778 122.820 -0.043 0.000 2.847 71 A HA 0.356 4.676 4.320 -0.000 0.000 0.263 71 A C 2.615 180.196 177.584 -0.005 0.000 1.391 71 A CA 1.819 53.846 52.037 -0.016 0.000 0.866 71 A CB -1.430 17.565 19.000 -0.009 0.000 1.057 71 A HN 3.214 nan 8.150 nan 0.000 0.673 72 G N -1.253 107.523 108.800 -0.039 0.000 2.198 72 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.260 72 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.260 72 G C -0.202 174.697 174.900 -0.003 0.000 1.025 72 G CA 1.057 46.127 45.100 -0.050 0.000 0.769 72 G HN 1.731 nan 8.290 nan 0.000 0.507 73 D N 0.266 120.664 120.400 -0.002 0.000 2.380 73 D HA 0.394 5.033 4.640 -0.000 0.000 0.230 73 D C -0.059 176.250 176.300 0.015 0.000 1.154 73 D CA -2.151 51.856 54.000 0.012 0.000 0.859 73 D CB 1.277 42.083 40.800 0.009 0.000 1.045 73 D HN 0.174 nan 8.370 nan 0.000 0.495 74 P HA -0.120 nan 4.420 nan 0.000 0.220 74 P C 0.492 177.808 177.300 0.028 0.000 1.148 74 P CA 0.773 63.891 63.100 0.031 0.000 0.803 74 P CB 0.300 32.024 31.700 0.041 0.000 0.782 75 N N -0.298 118.417 118.700 0.024 0.000 2.519 75 N HA -0.112 4.627 4.740 -0.000 0.000 0.186 75 N C 1.643 177.166 175.510 0.021 0.000 1.062 75 N CA 0.582 53.645 53.050 0.022 0.000 0.910 75 N CB -0.358 38.141 38.487 0.020 0.000 0.958 75 N HN 0.164 nan 8.380 nan 0.000 0.445 76 Q N 0.038 119.850 119.800 0.020 0.000 2.444 76 Q HA 0.112 4.451 4.340 -0.000 0.000 0.206 76 Q C 0.724 176.736 176.000 0.020 0.000 0.948 76 Q CA 0.112 55.928 55.803 0.021 0.000 0.946 76 Q CB -0.000 28.749 28.738 0.019 0.000 1.027 76 Q HN 0.270 nan 8.270 nan 0.000 0.513 81 S N 0.852 116.544 115.700 -0.013 0.000 2.359 81 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 81 S C 1.779 176.354 174.600 -0.042 0.000 1.035 81 S CA 2.178 60.361 58.200 -0.029 0.000 1.018 81 S CB -0.220 62.964 63.200 -0.026 0.000 0.876 81 S HN 0.478 nan 8.310 nan 0.000 0.448 82 L N 0.693 121.901 121.223 -0.025 0.000 2.093 82 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 82 L C 2.173 179.042 176.870 -0.001 0.000 1.085 82 L CA 0.961 55.787 54.840 -0.024 0.000 0.755 82 L CB -0.509 41.563 42.059 0.021 0.000 0.904 82 L HN 0.287 nan 8.230 nan 0.000 0.435 83 I N -0.871 119.708 120.570 0.014 0.000 2.252 83 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 83 I C 2.551 178.669 176.117 0.002 0.000 1.102 83 I CA 1.073 62.389 61.300 0.027 0.000 1.385 83 I CB -0.179 37.813 38.000 -0.013 0.000 1.064 83 I HN 0.140 nan 8.210 nan 0.000 0.414 84 S N 0.001 115.684 115.700 -0.028 0.000 2.399 84 S HA -0.270 4.200 4.470 -0.000 0.000 0.231 84 S C 1.918 176.476 174.600 -0.070 0.000 1.022 84 S CA 1.303 59.481 58.200 -0.036 0.000 0.983 84 S CB -0.318 62.860 63.200 -0.036 0.000 0.803 84 S HN 0.502 nan 8.310 nan 0.000 0.480 85 Q N 0.385 120.099 119.800 -0.142 0.000 2.124 85 Q HA -0.198 4.141 4.340 -0.000 0.000 0.202 85 Q C 1.709 177.538 176.000 -0.284 0.000 0.977 85 Q CA 1.448 57.106 55.803 -0.241 0.000 0.850 85 Q CB -0.092 28.430 28.738 -0.359 0.000 0.901 85 Q HN 0.633 nan 8.270 nan 0.000 0.429 86 H N -0.970 118.089 119.070 -0.019 0.000 2.415 86 H HA 0.014 4.570 4.556 -0.000 0.000 0.297 86 H C 2.268 177.583 175.328 -0.020 0.000 1.048 86 H CA 1.288 57.323 56.048 -0.020 0.000 1.365 86 H CB 0.087 29.834 29.762 -0.026 0.000 1.421 86 H HN 0.145 nan 8.280 nan 0.000 0.533 87 V N 0.945 120.908 119.914 0.080 0.000 2.515 87 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 87 V C 0.756 176.865 176.094 0.025 0.000 1.058 87 V CA 0.804 63.127 62.300 0.038 0.000 1.064 87 V CB -0.403 31.427 31.823 0.013 0.000 0.675 87 V HN 0.456 nan 8.190 nan 0.000 0.461 88 Q N -0.905 118.901 119.800 0.010 0.000 2.447 88 Q HA -0.162 4.178 4.340 -0.000 0.000 0.348 88 Q C -2.175 173.838 176.000 0.022 0.000 1.421 88 Q CA 0.669 56.478 55.803 0.009 0.000 0.978 88 Q CB -1.705 27.041 28.738 0.013 0.000 1.191 88 Q HN 0.502 nan 8.270 nan 0.000 0.371 89 P HA 0.039 nan 4.420 nan 0.000 0.276 89 P C 0.525 177.863 177.300 0.063 0.000 1.261 89 P CA -0.098 63.027 63.100 0.042 0.000 0.800 89 P CB 0.625 32.350 31.700 0.041 0.000 1.066 90 Q N -0.980 118.872 119.800 0.088 0.000 2.291 90 Q HA -0.105 4.235 4.340 -0.000 0.000 0.205 90 Q C 0.227 176.344 176.000 0.195 0.000 0.970 90 Q CA 1.348 57.227 55.803 0.127 0.000 0.876 90 Q CB -0.195 28.611 28.738 0.113 0.000 0.935 90 Q HN 0.568 nan 8.270 nan 0.000 0.455 91 H N -1.303 117.799 119.070 0.054 0.000 3.029 91 H HA 0.485 5.040 4.556 -0.000 0.000 0.358 91 H C -1.715 173.646 175.328 0.056 0.000 1.129 91 H CA -0.569 55.520 56.048 0.068 0.000 1.230 91 H CB 1.045 30.841 29.762 0.058 0.000 1.827 91 H HN -0.094 nan 8.280 nan 0.000 0.530 92 I N 3.761 124.092 120.570 -0.398 0.000 2.533 92 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 92 I C -0.613 175.347 176.117 -0.263 0.000 1.056 92 I CA -0.891 60.295 61.300 -0.191 0.000 1.057 92 I CB 1.987 39.922 38.000 -0.109 0.000 1.240 92 I HN 0.552 nan 8.210 nan 0.000 0.423 93 N N 5.909 124.586 118.700 -0.038 0.000 2.455 93 N HA 0.358 5.097 4.740 -0.000 0.000 0.280 93 N C -0.791 174.728 175.510 0.014 0.000 1.055 93 N CA -0.447 52.627 53.050 0.039 0.000 0.961 93 N CB 1.800 40.369 38.487 0.137 0.000 1.121 93 N HN 0.493 nan 8.380 nan 0.000 0.476 94 Q N 0.576 120.387 119.800 0.018 0.000 2.544 94 Q HA 0.436 4.776 4.340 -0.000 0.000 0.291 94 Q C -0.370 175.661 176.000 0.051 0.000 1.068 94 Q CA -0.798 55.018 55.803 0.021 0.000 0.785 94 Q CB 2.370 31.107 28.738 -0.002 0.000 1.481 94 Q HN 0.441 nan 8.270 nan 0.000 0.430 95 V N -1.589 118.362 119.914 0.061 0.000 3.134 95 V HA 0.398 4.518 4.120 -0.000 0.000 0.313 95 V C 1.077 177.258 176.094 0.144 0.000 1.069 95 V CA -0.445 61.920 62.300 0.108 0.000 1.048 95 V CB 0.450 32.331 31.823 0.097 0.000 1.119 95 V HN 0.848 nan 8.190 nan 0.000 0.461 96 F N 1.894 121.872 119.950 0.047 0.000 2.161 96 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 96 F C 2.394 178.215 175.800 0.035 0.000 1.089 96 F CA 2.447 60.476 58.000 0.049 0.000 1.282 96 F CB -0.195 38.835 39.000 0.051 0.000 1.010 96 F HN 0.789 nan 8.300 nan 0.000 0.485 97 T N -3.073 111.595 114.554 0.190 0.000 3.148 97 T HA 0.188 4.538 4.350 -0.000 0.000 0.253 97 T C 1.691 176.394 174.700 0.005 0.000 1.134 97 T CA 0.574 62.727 62.100 0.089 0.000 1.051 97 T CB -0.276 68.671 68.868 0.131 0.000 0.959 97 T HN 0.288 nan 8.240 nan 0.000 0.525 98 G N 0.139 108.932 108.800 -0.011 0.000 3.192 98 G HA2 0.293 4.253 3.960 -0.000 0.000 0.239 98 G HA3 0.293 4.253 3.960 -0.000 0.000 0.239 98 G C 1.159 176.029 174.900 -0.050 0.000 1.084 98 G CA 0.019 45.107 45.100 -0.020 0.000 0.784 98 G HN 0.393 nan 8.290 nan 0.000 0.540 99 V N 1.734 121.591 119.914 -0.094 0.000 2.261 99 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 99 V C 3.243 179.283 176.094 -0.090 0.000 1.047 99 V CA 2.350 64.589 62.300 -0.102 0.000 1.015 99 V CB -0.662 31.066 31.823 -0.159 0.000 0.642 99 V HN 0.400 nan 8.190 nan 0.000 0.446 100 A N -0.237 122.519 122.820 -0.106 0.000 1.902 100 A HA -0.225 4.094 4.320 -0.000 0.000 0.217 100 A C 2.391 179.940 177.584 -0.057 0.000 1.181 100 A CA 2.508 54.497 52.037 -0.080 0.000 0.623 100 A CB -1.049 17.902 19.000 -0.082 0.000 0.818 100 A HN 0.523 nan 8.150 nan 0.000 0.443 101 T N 0.105 114.628 114.554 -0.050 0.000 2.684 101 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 101 T C 2.238 176.912 174.700 -0.042 0.000 1.036 101 T CA 1.855 63.932 62.100 -0.039 0.000 1.148 101 T CB -0.412 68.439 68.868 -0.029 0.000 0.863 101 T HN 0.458 nan 8.240 nan 0.000 0.436 102 S N 0.633 116.307 115.700 -0.044 0.000 2.368 102 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 102 S C 2.153 176.724 174.600 -0.048 0.000 1.030 102 S CA 1.132 59.304 58.200 -0.046 0.000 0.999 102 S CB -0.225 62.947 63.200 -0.046 0.000 0.844 102 S HN 0.334 nan 8.310 nan 0.000 0.459 103 R N 2.198 122.669 120.500 -0.048 0.000 2.066 103 R HA 0.080 4.420 4.340 -0.000 0.000 0.232 103 R C 2.168 178.443 176.300 -0.041 0.000 1.131 103 R CA 1.786 57.860 56.100 -0.044 0.000 0.955 103 R CB -1.096 29.177 30.300 -0.045 0.000 0.851 103 R HN 0.267 nan 8.270 nan 0.000 0.432 104 A N 0.769 123.564 122.820 -0.041 0.000 1.883 104 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 104 A C 2.269 179.827 177.584 -0.042 0.000 1.186 104 A CA 1.773 53.787 52.037 -0.038 0.000 0.624 104 A CB -0.732 18.247 19.000 -0.035 0.000 0.822 104 A HN 0.378 nan 8.150 nan 0.000 0.444 105 L N -1.139 120.054 121.223 -0.051 0.000 2.291 105 L HA -0.093 4.246 4.340 -0.000 0.000 0.214 105 L C 2.955 179.780 176.870 -0.075 0.000 1.120 105 L CA 0.755 55.554 54.840 -0.068 0.000 0.799 105 L CB -0.591 41.422 42.059 -0.078 0.000 0.925 105 L HN 0.454 nan 8.230 nan 0.000 0.446 106 A N 0.099 122.883 122.820 -0.060 0.000 1.969 106 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 106 A C 1.973 179.533 177.584 -0.040 0.000 1.169 106 A CA 1.245 53.251 52.037 -0.051 0.000 0.635 106 A CB -0.656 18.321 19.000 -0.038 0.000 0.810 106 A HN 0.510 nan 8.150 nan 0.000 0.445 107 G N -1.608 107.170 108.800 -0.036 0.000 2.155 107 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.257 107 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.257 107 G C -0.063 174.827 174.900 -0.017 0.000 0.983 107 G CA 1.151 46.235 45.100 -0.027 0.000 0.676 107 G HN 1.325 nan 8.290 nan 0.000 0.528 108 Q N -1.973 117.819 119.800 -0.014 0.000 2.648 108 Q HA 0.683 5.023 4.340 -0.000 0.000 0.300 108 Q C -0.547 175.449 176.000 -0.005 0.000 0.954 108 Q CA -0.689 55.111 55.803 -0.005 0.000 0.757 108 Q CB 0.359 29.099 28.738 0.003 0.000 1.482 108 Q HN -0.071 nan 8.270 nan 0.000 0.437 109 D N -0.667 119.733 120.400 0.000 0.000 2.368 109 D HA 0.186 4.826 4.640 -0.000 0.000 0.218 109 D C 0.166 176.474 176.300 0.013 0.000 1.112 109 D CA 0.188 54.186 54.000 -0.004 0.000 0.834 109 D CB 0.452 41.245 40.800 -0.010 0.000 0.953 109 D HN 0.499 nan 8.370 nan 0.000 0.505 110 K N -0.204 120.215 120.400 0.033 0.000 2.202 110 K HA 0.143 4.463 4.320 -0.000 0.000 0.201 110 K C 0.740 177.396 176.600 0.092 0.000 1.051 110 K CA 0.208 56.537 56.287 0.069 0.000 0.977 110 K CB 0.339 32.882 32.500 0.071 0.000 0.792 110 K HN -0.149 nan 8.250 nan 0.000 0.469 111 S N 1.559 117.297 115.700 0.062 0.000 2.537 111 S HA 0.115 4.585 4.470 -0.000 0.000 0.286 111 S C 0.288 174.928 174.600 0.066 0.000 1.299 111 S CA -0.223 58.018 58.200 0.067 0.000 1.067 111 S CB 0.270 63.486 63.200 0.026 0.000 0.864 111 S HN 0.110 nan 8.310 nan 0.000 0.494 112 I N 3.413 124.055 120.570 0.120 0.000 2.471 112 I HA 0.137 4.306 4.170 -0.000 0.000 0.286 112 I C -0.402 175.668 176.117 -0.079 0.000 1.079 112 I CA -0.203 61.166 61.300 0.115 0.000 1.398 112 I CB 0.534 38.759 38.000 0.375 0.000 1.403 112 I HN 0.213 nan 8.210 nan 0.000 0.530 113 V N 6.605 126.471 119.914 -0.080 0.000 2.326 113 V HA 0.218 4.338 4.120 -0.000 0.000 0.281 113 V C -0.036 176.014 176.094 -0.073 0.000 1.015 113 V CA -0.853 61.379 62.300 -0.113 0.000 0.823 113 V CB 1.185 32.965 31.823 -0.072 0.000 1.009 113 V HN 0.854 nan 8.190 nan 0.000 0.436 114 N N 3.461 122.113 118.700 -0.080 0.000 2.434 114 N HA 0.677 5.417 4.740 -0.000 0.000 0.266 114 N C -0.113 175.436 175.510 0.065 0.000 1.223 114 N CA -0.317 52.756 53.050 0.039 0.000 0.972 114 N CB 1.573 40.143 38.487 0.137 0.000 1.207 114 N HN 0.654 nan 8.380 nan 0.000 0.525 115 G N -0.328 108.553 108.800 0.136 0.000 2.732 115 G HA2 0.446 4.406 3.960 -0.000 0.000 0.295 115 G HA3 0.446 4.406 3.960 -0.000 0.000 0.295 115 G C -1.466 173.570 174.900 0.227 0.000 1.456 115 G CA -0.675 44.519 45.100 0.158 0.000 1.050 115 G HN 0.565 nan 8.290 nan 0.000 0.525 116 L N 4.230 125.575 121.223 0.204 0.000 2.433 116 L HA 0.600 4.939 4.340 -0.000 0.000 0.275 116 L C 0.355 177.376 176.870 0.252 0.000 1.128 116 L CA -0.557 54.404 54.840 0.202 0.000 0.875 116 L CB -0.375 41.769 42.059 0.142 0.000 1.171 116 L HN 0.510 nan 8.230 nan 0.000 0.463 117 I N 1.171 121.892 120.570 0.251 0.000 3.042 117 I HA 0.779 4.949 4.170 -0.000 0.000 0.310 117 I C -0.625 175.579 176.117 0.146 0.000 1.117 117 I CA -0.565 60.857 61.300 0.204 0.000 1.003 117 I CB 2.449 40.595 38.000 0.242 0.000 1.228 117 I HN 0.429 nan 8.210 nan 0.000 0.443 118 S N 2.872 118.610 115.700 0.062 0.000 2.548 118 S HA 0.646 5.116 4.470 -0.000 0.000 0.286 118 S C -2.757 171.804 174.600 -0.066 0.000 1.098 118 S CA -1.089 57.051 58.200 -0.101 0.000 0.930 118 S CB 2.072 65.239 63.200 -0.056 0.000 1.070 118 S HN 0.560 nan 8.310 nan 0.000 0.480 119 P HA 0.182 nan 4.420 nan 0.000 0.270 119 P C 0.427 177.725 177.300 -0.004 0.000 1.223 119 P CA -0.071 63.029 63.100 0.001 0.000 0.785 119 P CB 0.296 31.962 31.700 -0.057 0.000 0.923 120 T N -4.252 110.324 114.554 0.037 0.000 3.058 120 T HA 0.371 4.721 4.350 -0.000 0.000 0.278 120 T C 1.201 175.909 174.700 0.013 0.000 0.974 120 T CA 0.464 62.573 62.100 0.014 0.000 0.893 120 T CB -0.420 68.460 68.868 0.021 0.000 1.138 120 T HN 0.618 nan 8.240 nan 0.000 0.529 121 G N 1.115 109.930 108.800 0.025 0.000 2.199 121 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 121 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 121 G C 0.143 175.060 174.900 0.027 0.000 0.982 121 G CA 0.263 45.376 45.100 0.022 0.000 0.632 121 G HN 0.767 nan 8.290 nan 0.000 0.529 122 T N 1.370 115.945 114.554 0.034 0.000 2.815 122 T HA 0.522 4.872 4.350 -0.000 0.000 0.289 122 T C 0.434 175.156 174.700 0.038 0.000 1.000 122 T CA -0.339 61.778 62.100 0.029 0.000 0.958 122 T CB 2.250 71.129 68.868 0.018 0.000 0.944 122 T HN 0.515 nan 8.240 nan 0.000 0.442 123 V N 4.166 124.099 119.914 0.033 0.000 2.584 123 V HA 0.399 4.519 4.120 -0.000 0.000 0.303 123 V C 1.260 177.365 176.094 0.018 0.000 1.035 123 V CA 1.425 63.742 62.300 0.029 0.000 1.172 123 V CB -0.575 31.259 31.823 0.018 0.000 0.896 123 V HN 1.284 nan 8.190 nan 0.000 0.486 127 K N 2.478 122.881 120.400 0.004 0.000 2.211 127 K HA 0.692 5.012 4.320 -0.000 0.000 0.275 127 K C 0.373 176.913 176.600 -0.100 0.000 1.024 127 K CA -0.232 56.026 56.287 -0.048 0.000 0.887 127 K CB 1.494 33.976 32.500 -0.031 0.000 1.084 127 K HN 0.958 nan 8.250 nan 0.000 0.463 128 I N 0.455 120.889 120.570 -0.228 0.000 4.227 128 I HA 0.119 4.289 4.170 -0.000 0.000 0.334 128 I C 0.169 176.059 176.117 -0.378 0.000 1.341 128 I CA -0.517 60.484 61.300 -0.498 0.000 1.123 128 I CB 0.841 38.185 38.000 -1.092 0.000 1.097 128 I HN 0.280 nan 8.210 nan 0.000 0.399 129 S N 1.715 117.309 115.700 -0.176 0.000 4.120 129 S HA 0.168 4.638 4.470 -0.000 0.000 0.215 129 S C 1.009 175.609 174.600 0.001 0.000 1.347 129 S CA 0.097 58.257 58.200 -0.068 0.000 0.889 129 S CB -1.026 62.147 63.200 -0.046 0.000 1.585 129 S HN 0.573 nan 8.310 nan 0.000 0.447 130 T N -1.982 112.601 114.554 0.048 0.000 3.085 130 T HA 0.398 4.748 4.350 -0.000 0.000 0.264 130 T C 0.909 175.665 174.700 0.093 0.000 1.019 130 T CA -0.059 62.090 62.100 0.081 0.000 0.910 130 T CB 0.121 69.057 68.868 0.113 0.000 1.059 130 T HN 0.549 nan 8.240 nan 0.000 0.542 131 G N 2.082 110.940 108.800 0.096 0.000 2.580 131 G HA2 0.479 4.439 3.960 -0.000 0.000 0.278 131 G HA3 0.479 4.439 3.960 -0.000 0.000 0.278 131 G C -1.652 173.282 174.900 0.057 0.000 1.212 131 G CA -1.551 43.599 45.100 0.084 0.000 0.939 131 G HN -0.046 nan 8.290 nan 0.000 0.513 132 P HA -0.138 nan 4.420 nan 0.000 0.213 132 P C 1.980 179.300 177.300 0.033 0.000 1.176 132 P CA 1.262 64.384 63.100 0.037 0.000 0.919 132 P CB 0.109 31.828 31.700 0.032 0.000 0.791 133 L N -1.244 119.998 121.223 0.032 0.000 2.209 133 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 133 L C 2.475 179.361 176.870 0.027 0.000 1.094 133 L CA 1.474 56.330 54.840 0.027 0.000 0.790 133 L CB -0.894 41.180 42.059 0.025 0.000 0.932 133 L HN 0.070 nan 8.230 nan 0.000 0.447 134 S N -0.795 114.926 115.700 0.034 0.000 2.428 134 S HA -0.139 4.331 4.470 -0.000 0.000 0.230 134 S C 2.081 176.695 174.600 0.024 0.000 1.014 134 S CA 0.899 59.116 58.200 0.029 0.000 0.957 134 S CB -0.509 62.714 63.200 0.038 0.000 0.784 134 S HN 0.498 nan 8.310 nan 0.000 0.499 135 S N 1.827 117.546 115.700 0.031 0.000 2.469 135 S HA 0.031 4.501 4.470 -0.000 0.000 0.238 135 S C 1.637 176.250 174.600 0.022 0.000 0.998 135 S CA 0.370 58.587 58.200 0.029 0.000 0.957 135 S CB -0.397 62.827 63.200 0.040 0.000 0.764 135 S HN 0.595 nan 8.310 nan 0.000 0.514 136 R N 0.795 121.306 120.500 0.019 0.000 2.397 136 R HA 0.349 4.688 4.340 -0.000 0.000 0.241 136 R C -0.037 176.270 176.300 0.011 0.000 0.914 136 R CA -0.042 56.067 56.100 0.015 0.000 1.071 136 R CB 0.527 30.837 30.300 0.016 0.000 1.116 136 R HN 0.306 nan 8.270 nan 0.000 0.524 137 S N 0.626 116.332 115.700 0.009 0.000 2.713 137 S HA 0.085 4.555 4.470 -0.000 0.000 0.277 137 S C -0.022 174.579 174.600 0.001 0.000 1.168 137 S CA -0.818 57.385 58.200 0.005 0.000 0.994 137 S CB 1.394 64.597 63.200 0.005 0.000 1.054 137 S HN 0.161 nan 8.310 nan 0.000 0.555 138 E N 0.983 121.183 120.200 -0.001 0.000 2.608 138 E HA -0.093 4.256 4.350 -0.000 0.000 0.259 138 E C -0.835 175.758 176.600 -0.011 0.000 0.951 138 E CA -0.154 56.243 56.400 -0.005 0.000 0.945 138 E CB 0.219 29.916 29.700 -0.005 0.000 0.916 138 E HN 0.320 nan 8.360 nan 0.000 0.477 139 D N 2.581 122.973 120.400 -0.014 0.000 2.493 139 D HA 0.065 4.705 4.640 -0.000 0.000 0.240 139 D C -0.645 175.636 176.300 -0.031 0.000 1.142 139 D CA 0.413 54.399 54.000 -0.022 0.000 0.872 139 D CB 0.929 41.717 40.800 -0.021 0.000 1.173 139 D HN 0.466 nan 8.370 nan 0.000 0.467 140 A N 3.716 126.506 122.820 -0.050 0.000 2.316 140 A HA 0.371 4.691 4.320 -0.000 0.000 0.311 140 A C -0.408 177.129 177.584 -0.080 0.000 1.339 140 A CA -0.535 51.461 52.037 -0.068 0.000 0.960 140 A CB -0.041 18.898 19.000 -0.102 0.000 1.152 140 A HN 0.354 nan 8.150 nan 0.000 0.547 141 I N 4.236 124.772 120.570 -0.056 0.000 2.389 141 I HA 0.495 4.664 4.170 -0.000 0.000 0.288 141 I C 0.086 176.178 176.117 -0.042 0.000 0.999 141 I CA -0.609 60.664 61.300 -0.045 0.000 1.129 141 I CB 1.131 39.117 38.000 -0.024 0.000 1.288 141 I HN 0.510 nan 8.210 nan 0.000 0.444 142 V N 5.124 125.011 119.914 -0.044 0.000 3.130 142 V HA 0.763 4.883 4.120 -0.000 0.000 0.310 142 V C -2.872 173.211 176.094 -0.018 0.000 1.158 142 V CA -2.466 59.812 62.300 -0.036 0.000 1.029 142 V CB 2.126 33.915 31.823 -0.056 0.000 1.057 142 V HN 0.446 nan 8.190 nan 0.000 0.436 143 P HA 0.149 nan 4.420 nan 0.000 0.268 143 P C 0.760 178.058 177.300 -0.003 0.000 1.204 143 P CA 0.271 63.367 63.100 -0.006 0.000 0.768 143 P CB 1.199 32.893 31.700 -0.010 0.000 0.842 144 V N 3.246 123.161 119.914 0.002 0.000 2.490 144 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 144 V C 1.624 177.715 176.094 -0.006 0.000 1.061 144 V CA 2.095 64.400 62.300 0.008 0.000 1.064 144 V CB -0.867 30.956 31.823 -0.001 0.000 0.670 144 V HN 0.474 nan 8.190 nan 0.000 0.461 145 E N 0.208 120.397 120.200 -0.019 0.000 2.085 145 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 145 E C 2.237 178.813 176.600 -0.039 0.000 0.994 145 E CA 2.148 58.528 56.400 -0.034 0.000 0.801 145 E CB -0.679 29.003 29.700 -0.030 0.000 0.743 145 E HN 0.643 nan 8.360 nan 0.000 0.453 146 T N 0.490 115.031 114.554 -0.021 0.000 2.777 146 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 146 T C 1.985 176.692 174.700 0.011 0.000 1.040 146 T CA 1.132 63.225 62.100 -0.012 0.000 1.141 146 T CB -0.369 68.496 68.868 -0.005 0.000 0.868 146 T HN 0.293 nan 8.240 nan 0.000 0.444 147 A N 1.391 124.228 122.820 0.029 0.000 1.883 147 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 147 A C 2.282 179.919 177.584 0.089 0.000 1.186 147 A CA 1.359 53.459 52.037 0.104 0.000 0.624 147 A CB -0.837 18.215 19.000 0.087 0.000 0.822 147 A HN 0.525 nan 8.150 nan 0.000 0.444 148 I N -0.227 120.318 120.570 -0.042 0.000 2.252 148 I HA -0.139 4.030 4.170 -0.000 0.000 0.245 148 I C 1.930 177.833 176.117 -0.357 0.000 1.102 148 I CA 0.415 61.553 61.300 -0.271 0.000 1.385 148 I CB -0.551 37.278 38.000 -0.285 0.000 1.064 148 I HN 0.376 nan 8.210 nan 0.000 0.414 152 K N 0.747 120.999 120.400 -0.247 0.000 2.057 152 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 152 K C 0.354 176.895 176.600 -0.097 0.000 1.050 152 K CA 1.030 57.216 56.287 -0.169 0.000 0.935 152 K CB -0.041 32.307 32.500 -0.254 0.000 0.715 152 K HN 0.211 nan 8.250 nan 0.000 0.439 156 G N 0.366 109.179 108.800 0.022 0.000 2.569 156 G HA2 0.433 4.393 3.960 -0.000 0.000 0.249 156 G HA3 0.433 4.393 3.960 -0.000 0.000 0.249 156 G C 0.734 175.698 174.900 0.107 0.000 1.216 156 G CA 0.676 45.828 45.100 0.087 0.000 0.845 156 G HN 0.255 nan 8.290 nan 0.000 0.568 157 S N -0.802 114.839 115.700 -0.098 0.000 2.514 157 S HA 0.279 4.749 4.470 -0.000 0.000 0.223 157 S C 0.830 174.797 174.600 -1.055 0.000 1.046 157 S CA 0.452 58.377 58.200 -0.458 0.000 0.914 157 S CB 0.296 63.313 63.200 -0.305 0.000 0.807 157 S HN 1.179 nan 8.310 nan 0.000 0.497 158 S N 0.014 115.250 115.700 -0.774 0.000 2.567 158 S HA 0.588 5.058 4.470 -0.000 0.000 0.270 158 S C -1.254 173.314 174.600 -0.052 0.000 1.152 158 S CA -0.827 56.986 58.200 -0.644 0.000 0.835 158 S CB 1.228 64.418 63.200 -0.016 0.000 1.115 158 S HN -0.074 nan 8.310 nan 0.000 0.459 159 V N 2.080 122.094 119.914 0.168 0.000 2.432 159 V HA 0.477 4.597 4.120 -0.000 0.000 0.275 159 V C 0.255 176.514 176.094 0.276 0.000 1.043 159 V CA -0.435 62.063 62.300 0.330 0.000 0.925 159 V CB 1.349 33.395 31.823 0.373 0.000 0.985 159 V HN 0.889 nan 8.190 nan 0.000 0.466 160 K N 4.507 125.062 120.400 0.260 0.000 2.253 160 K HA 0.300 4.620 4.320 -0.000 0.000 0.277 160 K C -1.518 175.260 176.600 0.296 0.000 1.053 160 K CA -0.577 55.834 56.287 0.206 0.000 0.892 160 K CB 0.617 33.175 32.500 0.096 0.000 1.102 160 K HN 0.638 nan 8.250 nan 0.000 0.469 161 Y N 5.953 126.352 120.300 0.166 0.000 2.385 161 Y HA 0.379 4.929 4.550 -0.000 0.000 0.341 161 Y C -1.625 174.399 175.900 0.207 0.000 0.965 161 Y CA -1.033 57.185 58.100 0.198 0.000 1.180 161 Y CB 0.479 39.091 38.460 0.252 0.000 1.139 161 Y HN 0.566 nan 8.280 nan 0.000 0.502 162 F N 8.986 128.752 119.950 -0.306 0.000 2.628 162 F HA 0.673 5.200 4.527 -0.000 0.000 0.309 162 F C -2.855 172.779 175.800 -0.277 0.000 1.108 162 F CA -2.136 55.713 58.000 -0.252 0.000 0.971 162 F CB 1.871 40.800 39.000 -0.119 0.000 1.279 162 F HN 0.304 nan 8.300 nan 0.000 0.441 166 G N -1.333 107.429 108.800 -0.064 0.000 3.107 166 G HA2 0.499 4.458 3.960 -0.000 0.000 0.233 166 G HA3 0.499 4.458 3.960 -0.000 0.000 0.233 166 G C 0.902 175.792 174.900 -0.017 0.000 1.168 166 G CA -0.067 45.009 45.100 -0.041 0.000 0.801 166 G HN 0.679 nan 8.290 nan 0.000 0.605 167 L N 1.159 122.378 121.223 -0.006 0.000 2.189 167 L HA -0.115 4.225 4.340 -0.000 0.000 0.214 167 L C 2.974 179.855 176.870 0.019 0.000 1.097 167 L CA 1.913 56.759 54.840 0.010 0.000 0.764 167 L CB -0.277 41.787 42.059 0.008 0.000 0.900 167 L HN 0.744 nan 8.230 nan 0.000 0.436 168 E N 0.092 120.298 120.200 0.010 0.000 2.204 168 E HA -0.244 4.105 4.350 -0.000 0.000 0.195 168 E C 1.720 178.340 176.600 0.033 0.000 0.990 168 E CA 1.850 58.259 56.400 0.015 0.000 0.821 168 E CB -0.437 29.264 29.700 0.001 0.000 0.750 168 E HN 0.475 nan 8.360 nan 0.000 0.477 169 T N -1.537 113.043 114.554 0.043 0.000 3.092 169 T HA 0.226 4.576 4.350 -0.000 0.000 0.258 169 T C 1.315 176.111 174.700 0.160 0.000 1.031 169 T CA -0.533 61.626 62.100 0.097 0.000 0.925 169 T CB 0.169 69.090 68.868 0.088 0.000 1.036 169 T HN -0.080 nan 8.240 nan 0.000 0.544 170 R N 1.584 122.157 120.500 0.122 0.000 2.096 170 R HA 0.048 4.388 4.340 -0.000 0.000 0.235 170 R C 2.122 178.524 176.300 0.170 0.000 1.127 170 R CA 1.385 57.587 56.100 0.169 0.000 0.968 170 R CB -0.527 29.840 30.300 0.112 0.000 0.861 170 R HN 0.626 nan 8.270 nan 0.000 0.440 171 E N 0.653 120.917 120.200 0.107 0.000 2.077 171 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 171 E C 1.850 178.492 176.600 0.071 0.000 0.989 171 E CA 0.974 57.416 56.400 0.069 0.000 0.800 171 E CB 0.083 29.811 29.700 0.047 0.000 0.746 171 E HN 0.426 nan 8.360 nan 0.000 0.452 172 E N -0.219 120.051 120.200 0.117 0.000 2.106 172 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 172 E C 1.815 178.466 176.600 0.086 0.000 0.984 172 E CA 0.702 57.178 56.400 0.127 0.000 0.806 172 E CB -0.107 29.721 29.700 0.214 0.000 0.750 172 E HN 0.192 nan 8.360 nan 0.000 0.458 173 F N 1.439 121.393 119.950 0.007 0.000 2.146 173 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 173 F C 2.150 177.874 175.800 -0.127 0.000 1.096 173 F CA 1.328 59.261 58.000 -0.111 0.000 1.275 173 F CB -0.437 38.592 39.000 0.048 0.000 1.008 173 F HN -0.077 nan 8.300 nan 0.000 0.480 174 A N -0.711 122.005 122.820 -0.173 0.000 1.933 174 A HA -0.242 4.077 4.320 -0.000 0.000 0.218 174 A C 2.458 179.894 177.584 -0.247 0.000 1.175 174 A CA 1.627 53.507 52.037 -0.261 0.000 0.628 174 A CB -1.798 17.151 19.000 -0.085 0.000 0.814 174 A HN 0.652 nan 8.150 nan 0.000 0.444 175 C N -1.079 118.121 119.300 -0.168 0.000 2.457 175 C HA -0.001 4.459 4.460 -0.000 0.000 0.278 175 C C 2.641 177.523 174.990 -0.180 0.000 1.309 175 C CA 1.186 60.124 59.018 -0.134 0.000 1.735 175 C CB -1.351 26.345 27.740 -0.073 0.000 1.992 175 C HN 0.396 nan 8.230 nan 0.000 0.493 176 V N 1.859 121.608 119.914 -0.274 0.000 2.343 176 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 176 V C 2.985 178.909 176.094 -0.283 0.000 1.051 176 V CA 2.259 64.375 62.300 -0.307 0.000 1.036 176 V CB -1.376 30.109 31.823 -0.563 0.000 0.654 176 V HN 0.690 nan 8.190 nan 0.000 0.451 177 A N -0.293 122.264 122.820 -0.438 0.000 1.902 177 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 177 A C 2.357 179.834 177.584 -0.180 0.000 1.181 177 A CA 2.228 54.053 52.037 -0.352 0.000 0.623 177 A CB -0.487 18.184 19.000 -0.548 0.000 0.818 177 A HN 0.532 nan 8.150 nan 0.000 0.443 178 K N -0.383 119.915 120.400 -0.170 0.000 2.057 178 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 178 K C 2.142 178.706 176.600 -0.060 0.000 1.050 178 K CA 1.139 57.368 56.287 -0.096 0.000 0.935 178 K CB -0.311 32.136 32.500 -0.089 0.000 0.715 178 K HN 0.364 nan 8.250 nan 0.000 0.439 179 A N 0.812 123.593 122.820 -0.066 0.000 1.902 179 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 179 A C 2.419 180.008 177.584 0.009 0.000 1.181 179 A CA 1.591 53.608 52.037 -0.033 0.000 0.623 179 A CB -0.993 17.983 19.000 -0.040 0.000 0.818 179 A HN 0.550 nan 8.150 nan 0.000 0.443 180 C N -1.036 118.284 119.300 0.033 0.000 2.413 180 C HA -0.002 4.458 4.460 -0.000 0.000 0.276 180 C C 3.338 178.401 174.990 0.121 0.000 1.236 180 C CA 0.910 60.009 59.018 0.135 0.000 1.735 180 C CB -1.381 26.449 27.740 0.149 0.000 2.031 180 C HN 0.709 nan 8.230 nan 0.000 0.474 181 A N 0.809 123.663 122.820 0.056 0.000 1.865 181 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 181 A C 1.729 179.339 177.584 0.043 0.000 1.191 181 A CA 2.335 54.401 52.037 0.048 0.000 0.623 181 A CB -0.733 18.270 19.000 0.005 0.000 0.826 181 A HN 0.553 nan 8.150 nan 0.000 0.444 182 D N -0.859 119.554 120.400 0.020 0.000 2.263 182 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 182 D C 1.474 177.783 176.300 0.014 0.000 0.971 182 D CA 1.160 55.166 54.000 0.010 0.000 0.867 182 D CB -0.069 40.727 40.800 -0.007 0.000 0.929 182 D HN 0.485 nan 8.370 nan 0.000 0.492 183 K N 0.278 120.696 120.400 0.029 0.000 2.455 183 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 183 K C -0.505 176.137 176.600 0.071 0.000 1.027 183 K CA -0.105 56.190 56.287 0.013 0.000 1.113 183 K CB 0.684 33.153 32.500 -0.051 0.000 0.850 183 K HN -0.195 nan 8.250 nan 0.000 0.503 184 D N 0.458 120.921 120.400 0.105 0.000 2.689 184 D HA -0.254 4.386 4.640 -0.000 0.000 0.237 184 D C -1.188 175.243 176.300 0.218 0.000 1.148 184 D CA 0.614 54.698 54.000 0.141 0.000 0.656 184 D CB -0.977 39.877 40.800 0.090 0.000 1.050 184 D HN 0.118 nan 8.370 nan 0.000 0.426 185 F N 0.264 120.234 119.950 0.034 0.000 2.538 185 F HA 0.644 5.171 4.527 -0.000 0.000 0.325 185 F C -0.279 175.644 175.800 0.205 0.000 1.066 185 F CA -0.918 57.068 58.000 -0.024 0.000 0.946 185 F CB 0.822 39.810 39.000 -0.021 0.000 1.199 185 F HN -0.119 nan 8.300 nan 0.000 0.473 186 W N 4.419 125.478 121.300 -0.400 0.000 2.213 186 W HA 0.572 5.232 4.660 -0.000 0.000 0.356 186 W C -0.896 175.547 176.519 -0.127 0.000 1.273 186 W CA -0.947 56.269 57.345 -0.215 0.000 1.391 186 W CB 0.413 29.756 29.460 -0.194 0.000 1.187 186 W HN 0.294 nan 8.180 nan 0.000 0.649 187 L N 1.067 122.444 121.223 0.256 0.000 2.422 187 L HA 0.431 4.771 4.340 -0.000 0.000 0.264 187 L C -0.768 176.263 176.870 0.268 0.000 0.984 187 L CA -0.645 54.332 54.840 0.228 0.000 0.819 187 L CB 1.870 44.036 42.059 0.179 0.000 1.330 187 L HN 0.465 nan 8.230 nan 0.000 0.410 188 E N 5.574 125.946 120.200 0.288 0.000 2.675 188 E HA 0.323 4.673 4.350 -0.000 0.000 0.236 188 E C -2.531 174.213 176.600 0.240 0.000 1.059 188 E CA -1.792 54.784 56.400 0.293 0.000 0.775 188 E CB 1.067 30.963 29.700 0.326 0.000 1.356 188 E HN 0.393 nan 8.360 nan 0.000 0.403 189 P HA 0.046 nan 4.420 nan 0.000 0.267 189 P C -0.717 176.620 177.300 0.062 0.000 1.205 189 P CA 0.059 63.266 63.100 0.178 0.000 0.765 189 P CB 0.861 32.611 31.700 0.083 0.000 0.828 190 T N 1.673 116.242 114.554 0.026 0.000 3.032 190 T HA 0.689 5.039 4.350 -0.000 0.000 0.312 190 T C -0.440 174.336 174.700 0.126 0.000 1.078 190 T CA -0.431 61.659 62.100 -0.017 0.000 1.028 190 T CB 1.699 70.474 68.868 -0.156 0.000 1.091 190 T HN 0.646 nan 8.240 nan 0.000 0.457 191 G N 0.698 109.542 108.800 0.073 0.000 3.393 191 G HA2 0.432 4.392 3.960 -0.000 0.000 0.676 191 G HA3 0.432 4.392 3.960 -0.000 0.000 0.676 191 G C 0.654 175.544 174.900 -0.017 0.000 1.224 191 G CA 0.077 45.235 45.100 0.097 0.000 1.109 191 G HN 1.734 nan 8.290 nan 0.000 0.519 192 G N 0.385 109.190 108.800 0.008 0.000 2.148 192 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.254 192 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.254 192 G C 0.641 175.535 174.900 -0.009 0.000 0.981 192 G CA 0.584 45.679 45.100 -0.009 0.000 0.670 192 G HN 1.545 nan 8.290 nan 0.000 0.528 193 I N 1.787 122.353 120.570 -0.007 0.000 2.529 193 I HA 0.475 4.645 4.170 -0.000 0.000 0.284 193 I C 0.504 176.639 176.117 0.030 0.000 1.082 193 I CA 0.132 61.444 61.300 0.019 0.000 1.406 193 I CB 0.852 38.878 38.000 0.044 0.000 1.405 193 I HN 0.425 nan 8.210 nan 0.000 0.548 194 D N 4.401 124.829 120.400 0.046 0.000 2.752 194 D HA 0.261 4.901 4.640 -0.000 0.000 0.313 194 D C 0.356 176.684 176.300 0.046 0.000 1.225 194 D CA -0.741 53.277 54.000 0.030 0.000 0.976 194 D CB 0.686 41.499 40.800 0.022 0.000 1.443 194 D HN 0.261 nan 8.370 nan 0.000 0.515 195 L N -0.571 120.662 121.223 0.017 0.000 2.201 195 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 195 L C 1.621 178.525 176.870 0.057 0.000 1.105 195 L CA 1.340 56.190 54.840 0.018 0.000 0.775 195 L CB -0.390 41.664 42.059 -0.009 0.000 0.913 195 L HN 0.432 nan 8.230 nan 0.000 0.440 196 E N 0.191 120.419 120.200 0.046 0.000 2.216 196 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 196 E C 1.410 178.042 176.600 0.053 0.000 0.988 196 E CA 0.961 57.387 56.400 0.043 0.000 0.834 196 E CB -0.047 29.669 29.700 0.026 0.000 0.772 196 E HN 0.551 nan 8.360 nan 0.000 0.479 197 N N -0.909 117.830 118.700 0.065 0.000 2.184 197 N HA -0.079 4.661 4.740 -0.000 0.000 0.206 197 N C 1.145 176.702 175.510 0.078 0.000 1.151 197 N CA -0.120 52.961 53.050 0.052 0.000 0.878 197 N CB -0.466 38.035 38.487 0.023 0.000 1.014 197 N HN 0.110 nan 8.380 nan 0.000 0.512 198 Y N 1.763 122.058 120.300 -0.009 0.000 2.081 198 Y HA -0.183 4.367 4.550 -0.000 0.000 0.280 198 Y C 1.883 177.789 175.900 0.009 0.000 1.163 198 Y CA 2.180 60.276 58.100 -0.005 0.000 1.135 198 Y CB -0.141 38.314 38.460 -0.009 0.000 0.970 198 Y HN 0.142 nan 8.280 nan 0.000 0.498 199 E N -0.285 119.897 120.200 -0.029 0.000 2.077 199 E HA -0.254 4.095 4.350 -0.000 0.000 0.193 199 E C 2.207 178.746 176.600 -0.101 0.000 0.989 199 E CA 1.397 57.733 56.400 -0.106 0.000 0.800 199 E CB -0.186 29.519 29.700 0.008 0.000 0.746 199 E HN 0.634 nan 8.360 nan 0.000 0.452 200 E N 0.690 120.864 120.200 -0.043 0.000 2.031 200 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 200 E C 0.844 177.440 176.600 -0.007 0.000 0.994 200 E CA 0.477 56.868 56.400 -0.016 0.000 0.800 200 E CB 0.016 29.718 29.700 0.004 0.000 0.752 200 E HN 0.074 nan 8.360 nan 0.000 0.447 204 I N 0.937 121.533 120.570 0.043 0.000 2.208 204 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 204 I C 2.037 178.133 176.117 -0.035 0.000 1.097 204 I CA 1.661 62.982 61.300 0.036 0.000 1.363 204 I CB -0.199 37.888 38.000 0.145 0.000 1.051 204 I HN 0.351 nan 8.210 nan 0.000 0.413 205 A N 0.434 123.256 122.820 0.003 0.000 1.930 205 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 205 A C 2.257 179.819 177.584 -0.037 0.000 1.176 205 A CA 0.965 52.970 52.037 -0.053 0.000 0.632 205 A CB -0.592 18.434 19.000 0.044 0.000 0.819 205 A HN 0.348 nan 8.150 nan 0.000 0.445 206 L N -0.468 120.743 121.223 -0.021 0.000 2.056 206 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 206 L C 1.926 178.780 176.870 -0.027 0.000 1.078 206 L CA 1.300 56.127 54.840 -0.023 0.000 0.749 206 L CB -0.596 41.451 42.059 -0.020 0.000 0.901 206 L HN 0.258 nan 8.230 nan 0.000 0.433 207 D N 0.358 120.741 120.400 -0.028 0.000 2.178 207 D HA -0.139 4.500 4.640 -0.000 0.000 0.201 207 D C 2.175 178.452 176.300 -0.037 0.000 0.980 207 D CA 1.388 55.371 54.000 -0.028 0.000 0.842 207 D CB -0.008 40.778 40.800 -0.023 0.000 0.948 207 D HN 0.294 nan 8.370 nan 0.000 0.472 208 A N -0.161 122.626 122.820 -0.055 0.000 2.121 208 A HA 0.267 4.587 4.320 -0.000 0.000 0.218 208 A C 1.830 179.388 177.584 -0.043 0.000 1.154 208 A CA 1.475 53.473 52.037 -0.065 0.000 0.679 208 A CB -0.340 18.594 19.000 -0.111 0.000 0.795 208 A HN 0.298 nan 8.150 nan 0.000 0.458 209 G N -1.537 107.243 108.800 -0.033 0.000 2.132 209 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.228 209 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.228 209 G C 0.108 175.002 174.900 -0.009 0.000 1.000 209 G CA -0.012 45.076 45.100 -0.020 0.000 0.693 209 G HN 0.831 nan 8.290 nan 0.000 0.515 210 V N 0.948 120.855 119.914 -0.012 0.000 2.599 210 V HA 0.300 4.420 4.120 -0.000 0.000 0.300 210 V C 1.833 177.923 176.094 -0.007 0.000 1.034 210 V CA 1.218 63.526 62.300 0.014 0.000 1.115 210 V CB 1.330 33.163 31.823 0.016 0.000 0.934 210 V HN 0.551 nan 8.190 nan 0.000 0.485 211 S N 3.993 119.701 115.700 0.013 0.000 2.355 211 S HA 0.021 4.491 4.470 -0.000 0.000 0.222 211 S C 0.796 175.224 174.600 -0.285 0.000 1.031 211 S CA 1.072 59.227 58.200 -0.076 0.000 0.993 211 S CB 0.048 63.269 63.200 0.035 0.000 0.859 211 S HN 0.746 nan 8.310 nan 0.000 0.453 212 K N 0.424 120.541 120.400 -0.472 0.000 2.427 212 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 212 K C -1.548 174.894 176.600 -0.264 0.000 0.931 212 K CA -0.388 55.457 56.287 -0.737 0.000 0.793 212 K CB 2.070 33.402 32.500 -1.946 0.000 1.211 212 K HN 0.218 nan 8.250 nan 0.000 0.426 213 I N 3.708 124.279 120.570 0.001 0.000 2.533 213 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 213 I C -0.572 175.677 176.117 0.219 0.000 1.056 213 I CA -0.742 60.639 61.300 0.135 0.000 1.057 213 I CB 1.938 40.005 38.000 0.111 0.000 1.240 213 I HN 0.431 nan 8.210 nan 0.000 0.423 214 I N 7.730 128.438 120.570 0.229 0.000 2.502 214 I HA 0.294 4.464 4.170 -0.000 0.000 0.276 214 I C -2.393 173.859 176.117 0.225 0.000 1.057 214 I CA -1.767 59.633 61.300 0.166 0.000 1.163 214 I CB 1.301 39.386 38.000 0.142 0.000 1.288 214 I HN 0.211 nan 8.210 nan 0.000 0.479 215 P HA 0.121 nan 4.420 nan 0.000 0.279 215 P C -0.896 176.490 177.300 0.143 0.000 1.239 215 P CA 0.081 63.318 63.100 0.228 0.000 0.789 215 P CB 0.657 32.529 31.700 0.287 0.000 0.933 216 H N 2.932 121.951 119.070 -0.084 0.000 2.556 216 H HA 0.362 4.918 4.556 -0.000 0.000 0.310 216 H C -0.341 174.752 175.328 -0.393 0.000 1.057 216 H CA -0.577 55.293 56.048 -0.297 0.000 1.264 216 H CB 0.679 30.135 29.762 -0.510 0.000 1.404 216 H HN 0.253 nan 8.280 nan 0.000 0.462 217 I N 4.481 124.944 120.570 -0.178 0.000 2.390 217 I HA 0.076 4.246 4.170 -0.000 0.000 0.283 217 I C -0.508 175.679 176.117 0.116 0.000 1.016 217 I CA -0.360 60.887 61.300 -0.088 0.000 1.151 217 I CB 0.277 38.244 38.000 -0.055 0.000 1.293 217 I HN 0.511 nan 8.210 nan 0.000 0.458 218 Y N 2.655 122.984 120.300 0.049 0.000 2.781 218 Y HA 0.084 4.634 4.550 -0.000 0.000 0.182 218 Y C 2.363 178.277 175.900 0.024 0.000 0.949 218 Y CA 0.153 58.274 58.100 0.035 0.000 1.525 218 Y CB -1.136 37.358 38.460 0.056 0.000 1.138 218 Y HN 0.512 nan 8.280 nan 0.000 0.454 219 S N 0.247 116.083 115.700 0.227 0.000 2.442 219 S HA -0.149 4.321 4.470 -0.000 0.000 0.236 219 S C 1.866 176.512 174.600 0.077 0.000 1.007 219 S CA 1.203 59.475 58.200 0.120 0.000 0.965 219 S CB -1.038 62.223 63.200 0.102 0.000 0.773 219 S HN 0.476 nan 8.310 nan 0.000 0.504 220 S N 2.492 118.235 115.700 0.071 0.000 2.474 220 S HA 0.035 4.505 4.470 -0.000 0.000 0.235 220 S C 1.532 176.148 174.600 0.027 0.000 0.997 220 S CA 0.706 58.929 58.200 0.040 0.000 0.949 220 S CB -0.951 62.268 63.200 0.030 0.000 0.766 220 S HN 0.910 nan 8.310 nan 0.000 0.517 221 I N -2.404 118.186 120.570 0.034 0.000 3.947 221 I HA 0.559 4.729 4.170 -0.000 0.000 0.327 221 I C -0.497 175.633 176.117 0.022 0.000 1.519 221 I CA -0.676 60.633 61.300 0.016 0.000 1.122 221 I CB 0.170 38.169 38.000 -0.002 0.000 1.146 221 I HN 0.036 nan 8.210 nan 0.000 0.442 222 I N 2.107 122.695 120.570 0.031 0.000 2.354 222 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 222 I C -0.464 175.663 176.117 0.016 0.000 0.989 222 I CA -0.484 60.830 61.300 0.024 0.000 1.188 222 I CB 1.425 39.443 38.000 0.029 0.000 1.342 222 I HN 0.050 nan 8.210 nan 0.000 0.457 223 D N 6.001 126.407 120.400 0.010 0.000 2.338 223 D HA 0.073 4.713 4.640 -0.000 0.000 0.255 223 D C 0.810 177.113 176.300 0.006 0.000 1.237 223 D CA 0.076 54.081 54.000 0.007 0.000 0.883 223 D CB 1.037 41.840 40.800 0.004 0.000 1.087 223 D HN 0.343 nan 8.370 nan 0.000 0.485 224 K N 2.611 123.015 120.400 0.006 0.000 2.209 224 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 224 K C 1.867 178.467 176.600 0.001 0.000 1.048 224 K CA 1.089 57.379 56.287 0.004 0.000 0.940 224 K CB 0.094 32.598 32.500 0.006 0.000 0.729 224 K HN 0.467 nan 8.250 nan 0.000 0.451 225 A N 0.765 123.586 122.820 0.001 0.000 1.933 225 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 225 A C 2.154 179.737 177.584 -0.001 0.000 1.175 225 A CA 2.202 54.239 52.037 -0.000 0.000 0.628 225 A CB -0.694 18.306 19.000 -0.000 0.000 0.814 225 A HN 0.451 nan 8.150 nan 0.000 0.444 226 T N -6.023 108.531 114.554 -0.000 0.000 3.010 226 T HA 0.427 4.777 4.350 -0.000 0.000 0.257 226 T C 1.427 176.127 174.700 -0.000 0.000 1.020 226 T CA 1.050 63.150 62.100 -0.000 0.000 0.938 226 T CB 0.299 69.167 68.868 0.001 0.000 1.049 226 T HN 1.687 nan 8.240 nan 0.000 0.522 227 G N 2.064 110.863 108.800 -0.002 0.000 2.175 227 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.265 227 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.265 227 G C -0.089 174.812 174.900 0.002 0.000 0.979 227 G CA 0.119 45.216 45.100 -0.004 0.000 0.663 227 G HN 0.623 nan 8.290 nan 0.000 0.533 228 N N 0.627 119.331 118.700 0.007 0.000 2.498 228 N HA 0.453 5.193 4.740 -0.000 0.000 0.287 228 N C 0.217 175.735 175.510 0.013 0.000 1.097 228 N CA 0.039 53.097 53.050 0.014 0.000 0.973 228 N CB 0.998 39.494 38.487 0.014 0.000 1.153 228 N HN 0.097 nan 8.380 nan 0.000 0.472 229 T N 2.146 116.710 114.554 0.017 0.000 2.870 229 T HA 0.130 4.479 4.350 -0.000 0.000 0.300 229 T C 0.630 175.335 174.700 0.009 0.000 0.989 229 T CA -0.225 61.885 62.100 0.016 0.000 1.139 229 T CB 0.220 69.100 68.868 0.021 0.000 0.920 229 T HN 0.135 nan 8.240 nan 0.000 0.537 230 R N 4.833 125.335 120.500 0.002 0.000 2.351 230 R HA 0.100 4.440 4.340 -0.000 0.000 0.318 230 R C -1.776 174.517 176.300 -0.011 0.000 1.055 230 R CA -1.513 54.585 56.100 -0.004 0.000 0.968 230 R CB 0.137 30.432 30.300 -0.008 0.000 0.974 230 R HN 0.431 nan 8.270 nan 0.000 0.439 231 P HA -0.245 nan 4.420 nan 0.000 0.216 231 P C 1.109 178.393 177.300 -0.027 0.000 1.150 231 P CA 1.126 64.217 63.100 -0.015 0.000 0.837 231 P CB 0.163 31.859 31.700 -0.008 0.000 0.786 232 E N 0.118 120.304 120.200 -0.023 0.000 2.153 232 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 232 E C 1.031 177.607 176.600 -0.039 0.000 0.988 232 E CA 1.526 57.909 56.400 -0.028 0.000 0.811 232 E CB -1.245 28.442 29.700 -0.021 0.000 0.746 232 E HN 0.231 nan 8.360 nan 0.000 0.466 233 D N 0.995 121.371 120.400 -0.040 0.000 2.183 233 D HA -0.052 4.587 4.640 -0.000 0.000 0.203 233 D C 2.203 178.453 176.300 -0.084 0.000 0.969 233 D CA 0.857 54.823 54.000 -0.056 0.000 0.842 233 D CB -0.071 40.701 40.800 -0.047 0.000 0.957 233 D HN 0.094 nan 8.370 nan 0.000 0.484 234 V N 0.977 120.847 119.914 -0.073 0.000 2.343 234 V HA -0.227 3.892 4.120 -0.000 0.000 0.247 234 V C 2.422 178.455 176.094 -0.103 0.000 1.051 234 V CA 1.489 63.734 62.300 -0.092 0.000 1.036 234 V CB -0.371 31.413 31.823 -0.065 0.000 0.654 234 V HN 0.173 nan 8.190 nan 0.000 0.451 235 K N -0.170 120.182 120.400 -0.080 0.000 2.057 235 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 235 K C 2.195 178.744 176.600 -0.086 0.000 1.050 235 K CA 1.892 58.132 56.287 -0.078 0.000 0.935 235 K CB -0.278 32.188 32.500 -0.057 0.000 0.715 235 K HN 0.502 nan 8.250 nan 0.000 0.439 236 T N 1.977 116.481 114.554 -0.083 0.000 2.684 236 T HA -0.152 4.197 4.350 -0.000 0.000 0.267 236 T C 1.803 176.432 174.700 -0.117 0.000 1.036 236 T CA 1.451 63.502 62.100 -0.081 0.000 1.148 236 T CB -0.166 68.660 68.868 -0.070 0.000 0.863 236 T HN 0.161 nan 8.240 nan 0.000 0.436 237 L N 0.114 121.224 121.223 -0.188 0.000 2.046 237 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 237 L C 2.442 179.185 176.870 -0.211 0.000 1.077 237 L CA 0.688 55.328 54.840 -0.332 0.000 0.747 237 L CB -0.545 41.235 42.059 -0.464 0.000 0.896 237 L HN 0.197 nan 8.230 nan 0.000 0.432 238 L N -0.289 120.832 121.223 -0.169 0.000 2.012 238 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 238 L C 1.189 177.958 176.870 -0.169 0.000 1.073 238 L CA 1.634 56.371 54.840 -0.172 0.000 0.748 238 L CB -0.568 41.400 42.059 -0.152 0.000 0.891 238 L HN 0.206 nan 8.230 nan 0.000 0.431 242 K N 1.687 121.975 120.400 -0.188 0.000 2.103 242 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 242 K C 2.138 178.753 176.600 0.024 0.000 1.048 242 K CA 1.426 57.630 56.287 -0.138 0.000 0.930 242 K CB 0.010 32.395 32.500 -0.193 0.000 0.716 242 K HN 0.233 nan 8.250 nan 0.000 0.444 243 K N 1.281 121.687 120.400 0.010 0.000 2.025 243 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 243 K C 2.012 178.633 176.600 0.035 0.000 1.049 243 K CA 0.911 57.213 56.287 0.026 0.000 0.933 243 K CB -0.065 32.447 32.500 0.021 0.000 0.714 243 K HN -0.003 nan 8.250 nan 0.000 0.438 244 L N 0.924 122.169 121.223 0.036 0.000 2.137 244 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 244 L C 1.698 178.590 176.870 0.037 0.000 1.085 244 L CA 1.092 55.947 54.840 0.025 0.000 0.760 244 L CB -0.191 41.873 42.059 0.008 0.000 0.893 244 L HN 0.255 nan 8.230 nan 0.000 0.434 245 L N -0.776 120.491 121.223 0.073 0.000 2.741 245 L HA 0.299 4.639 4.340 -0.000 0.000 0.237 245 L C 0.161 177.071 176.870 0.068 0.000 1.178 245 L CA -0.404 54.485 54.840 0.081 0.000 0.973 245 L CB 0.308 42.457 42.059 0.151 0.000 1.255 245 L HN 0.166 nan 8.230 nan 0.000 0.498 246 L N 0.000 121.255 121.223 0.054 0.000 2.949 246 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 246 L CA 0.000 54.864 54.840 0.040 0.000 0.813 246 L CB 0.000 42.074 42.059 0.024 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502