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 2r2a_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXAEICLITG TPGSGKTLKX VSXXANDEXF KPDENGIRRK VFTNIKGLKI DATA SEQUENCE PHTYIETDAK KLPKSTDEQL SAHDXYEWIK KPENIGSIVI VDEAQDVWPA DATA SEQUENCE RSAGSKIPEN VQWLNTHRHQ GIDIFVLTQG PKLLDQNLRT LVRKHYHIAS DATA SEQUENCE NKXGXRTLLE WKICADDPVK XASSAFSSIY TLDKKVYDLY E 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.584 177.584 0.000 0.000 1.274 0 A CA 0.000 52.040 52.037 0.006 0.000 0.836 0 A CB 0.000 19.010 19.000 0.016 0.000 0.831 3 E N 1.124 121.390 120.200 0.110 0.000 2.458 3 E HA 0.777 5.127 4.350 -0.000 0.000 0.278 3 E C -1.459 175.029 176.600 -0.187 0.000 1.004 3 E CA -1.004 55.433 56.400 0.062 0.000 0.823 3 E CB 1.522 31.197 29.700 -0.043 0.000 1.396 3 E HN 0.544 nan 8.360 nan 0.000 0.463 4 I N 1.211 121.608 120.570 -0.289 0.000 2.339 4 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 4 I C -0.622 175.300 176.117 -0.326 0.000 0.994 4 I CA -1.031 60.014 61.300 -0.424 0.000 1.191 4 I CB 1.428 39.130 38.000 -0.496 0.000 1.343 4 I HN 0.551 nan 8.210 nan 0.000 0.458 5 C N 8.099 127.171 119.300 -0.380 0.000 2.379 5 C HA 0.700 5.160 4.460 -0.000 0.000 0.323 5 C C -0.550 174.429 174.990 -0.018 0.000 1.262 5 C CA -0.570 58.334 59.018 -0.191 0.000 1.581 5 C CB 0.906 28.520 27.740 -0.210 0.000 2.221 5 C HN 0.694 nan 8.230 nan 0.000 0.497 6 L N 7.358 128.608 121.223 0.044 0.000 2.322 6 L HA 0.791 5.130 4.340 -0.000 0.000 0.281 6 L C -0.868 176.186 176.870 0.306 0.000 1.014 6 L CA -0.131 54.753 54.840 0.073 0.000 0.815 6 L CB 1.219 43.167 42.059 -0.186 0.000 1.247 6 L HN 0.685 nan 8.230 nan 0.000 0.421 7 I N 4.428 125.184 120.570 0.310 0.000 2.447 7 I HA 0.532 4.702 4.170 -0.000 0.000 0.287 7 I C -0.314 175.982 176.117 0.298 0.000 1.023 7 I CA -0.321 61.206 61.300 0.378 0.000 1.083 7 I CB 2.086 40.270 38.000 0.307 0.000 1.245 7 I HN 0.761 nan 8.210 nan 0.000 0.434 8 T N 1.644 116.421 114.554 0.372 0.000 2.907 8 T HA 0.984 5.334 4.350 -0.000 0.000 0.290 8 T C -0.236 174.525 174.700 0.102 0.000 1.066 8 T CA -0.931 61.361 62.100 0.319 0.000 1.012 8 T CB 2.383 71.551 68.868 0.501 0.000 1.184 8 T HN 1.076 nan 8.240 nan 0.000 0.522 9 G N 0.687 109.521 108.800 0.057 0.000 2.337 9 G HA2 0.437 4.397 3.960 -0.000 0.000 0.310 9 G HA3 0.437 4.397 3.960 -0.000 0.000 0.310 9 G C -0.382 174.519 174.900 0.001 0.000 1.534 9 G CA -0.315 44.696 45.100 -0.149 0.000 0.982 9 G HN 1.337 nan 8.290 nan 0.000 0.672 10 T N -0.097 114.456 114.554 -0.002 0.000 2.900 10 T HA 0.539 4.889 4.350 -0.000 0.000 0.307 10 T C -2.298 172.407 174.700 0.008 0.000 1.065 10 T CA -0.871 61.244 62.100 0.025 0.000 1.105 10 T CB 1.106 69.988 68.868 0.024 0.000 0.979 10 T HN 0.333 nan 8.240 nan 0.000 0.544 11 P HA 0.244 nan 4.420 nan 0.000 0.264 11 P C 1.162 178.467 177.300 0.009 0.000 1.183 11 P CA 1.253 64.367 63.100 0.023 0.000 0.763 11 P CB 0.081 31.799 31.700 0.031 0.000 0.807 12 G N 2.363 111.167 108.800 0.008 0.000 2.179 12 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 12 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 12 G C 1.180 176.052 174.900 -0.048 0.000 0.977 12 G CA 0.571 45.669 45.100 -0.003 0.000 0.641 12 G HN 0.593 nan 8.290 nan 0.000 0.533 13 S N -0.407 115.250 115.700 -0.073 0.000 2.481 13 S HA 0.385 4.855 4.470 -0.000 0.000 0.231 13 S C 2.113 176.567 174.600 -0.243 0.000 0.996 13 S CA 1.455 59.561 58.200 -0.156 0.000 0.942 13 S CB 0.118 63.225 63.200 -0.153 0.000 0.768 13 S HN 2.398 nan 8.310 nan 0.000 0.520 14 G N 1.157 109.884 108.800 -0.121 0.000 2.135 14 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.183 14 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.183 14 G C 0.575 175.503 174.900 0.046 0.000 1.004 14 G CA 0.170 45.238 45.100 -0.053 0.000 0.677 14 G HN 0.475 nan 8.290 nan 0.000 0.512 15 K N -0.354 120.049 120.400 0.005 0.000 2.026 15 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 15 K C 2.560 179.132 176.600 -0.046 0.000 1.048 15 K CA 1.838 58.135 56.287 0.016 0.000 0.929 15 K CB -0.273 32.246 32.500 0.030 0.000 0.713 15 K HN 0.321 nan 8.250 nan 0.000 0.439 16 T N 2.119 116.621 114.554 -0.086 0.000 2.746 16 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 16 T C 1.910 176.382 174.700 -0.380 0.000 1.039 16 T CA 0.988 62.950 62.100 -0.229 0.000 1.142 16 T CB -0.184 68.545 68.868 -0.232 0.000 0.866 16 T HN 0.095 nan 8.240 nan 0.000 0.444 17 L N 0.230 121.275 121.223 -0.295 0.000 2.046 17 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 17 L C 1.579 178.287 176.870 -0.271 0.000 1.077 17 L CA 0.724 55.365 54.840 -0.331 0.000 0.747 17 L CB -0.364 41.590 42.059 -0.176 0.000 0.896 17 L HN 0.152 nan 8.230 nan 0.000 0.432 25 N N 0.486 119.143 118.700 -0.073 0.000 2.419 25 N HA 0.139 4.879 4.740 -0.000 0.000 0.216 25 N C -0.695 174.844 175.510 0.049 0.000 1.118 25 N CA 0.508 53.548 53.050 -0.016 0.000 0.850 25 N CB 0.449 38.911 38.487 -0.041 0.000 1.292 25 N HN 0.280 nan 8.380 nan 0.000 0.467 26 D N 1.221 121.686 120.400 0.108 0.000 2.341 26 D HA 0.072 4.712 4.640 -0.000 0.000 0.245 26 D C 0.390 176.814 176.300 0.208 0.000 1.106 26 D CA -0.037 54.075 54.000 0.187 0.000 0.905 26 D CB 0.976 41.944 40.800 0.280 0.000 1.202 26 D HN 0.184 nan 8.370 nan 0.000 0.426 30 K N 3.129 123.621 120.400 0.154 0.000 2.098 30 K HA 0.382 4.702 4.320 -0.000 0.000 0.257 30 K C -2.475 174.167 176.600 0.070 0.000 0.999 30 K CA -1.606 54.743 56.287 0.102 0.000 0.924 30 K CB 0.211 32.758 32.500 0.078 0.000 1.028 30 K HN -0.255 nan 8.250 nan 0.000 0.466 31 P HA -0.061 nan 4.420 nan 0.000 0.268 31 P C -0.896 176.425 177.300 0.034 0.000 1.205 31 P CA -0.078 63.047 63.100 0.042 0.000 0.771 31 P CB 0.418 32.139 31.700 0.036 0.000 0.858 32 D N 1.043 121.460 120.400 0.028 0.000 2.425 32 D HA -0.038 4.602 4.640 -0.000 0.000 0.274 32 D C 1.143 177.455 176.300 0.021 0.000 1.242 32 D CA -0.326 53.688 54.000 0.023 0.000 1.060 32 D CB -0.162 40.651 40.800 0.021 0.000 1.112 32 D HN 0.523 nan 8.370 nan 0.000 0.561 33 E N -1.129 119.082 120.200 0.018 0.000 2.401 33 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 33 E C 0.313 176.922 176.600 0.015 0.000 1.023 33 E CA 0.694 57.103 56.400 0.016 0.000 0.859 33 E CB -0.438 29.270 29.700 0.014 0.000 0.780 33 E HN 0.267 nan 8.360 nan 0.000 0.523 34 N N 0.336 119.046 118.700 0.016 0.000 2.214 34 N HA 0.098 4.838 4.740 -0.000 0.000 0.214 34 N C 0.730 176.249 175.510 0.016 0.000 1.132 34 N CA 0.671 53.730 53.050 0.015 0.000 0.856 34 N CB 1.324 39.820 38.487 0.015 0.000 1.020 34 N HN 0.391 nan 8.380 nan 0.000 0.509 35 G N 1.216 110.027 108.800 0.018 0.000 2.155 35 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.257 35 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.257 35 G C -0.036 174.878 174.900 0.022 0.000 0.983 35 G CA -0.050 45.062 45.100 0.020 0.000 0.676 35 G HN 0.354 nan 8.290 nan 0.000 0.528 36 I N 0.790 121.374 120.570 0.023 0.000 2.321 36 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 36 I C 0.884 177.019 176.117 0.031 0.000 0.998 36 I CA -0.835 60.480 61.300 0.025 0.000 1.227 36 I CB 1.159 39.172 38.000 0.022 0.000 1.368 36 I HN -0.012 nan 8.210 nan 0.000 0.466 37 R N 5.583 126.105 120.500 0.036 0.000 2.410 37 R HA 0.422 4.762 4.340 -0.000 0.000 0.288 37 R C -0.240 176.085 176.300 0.042 0.000 1.051 37 R CA -0.837 55.292 56.100 0.048 0.000 1.021 37 R CB 0.931 31.272 30.300 0.068 0.000 1.032 37 R HN 0.508 nan 8.270 nan 0.000 0.481 38 R N 1.951 122.474 120.500 0.039 0.000 2.585 38 R HA -0.057 4.283 4.340 -0.000 0.000 0.275 38 R C 0.215 176.544 176.300 0.048 0.000 1.018 38 R CA 0.302 56.426 56.100 0.039 0.000 1.072 38 R CB 0.311 30.619 30.300 0.014 0.000 0.953 38 R HN 0.379 nan 8.270 nan 0.000 0.419 39 K N 2.011 122.432 120.400 0.034 0.000 2.484 39 K HA 0.023 4.343 4.320 -0.000 0.000 0.280 39 K C -0.804 175.781 176.600 -0.025 0.000 1.013 39 K CA 0.060 56.318 56.287 -0.049 0.000 1.029 39 K CB 0.574 33.024 32.500 -0.083 0.000 0.902 39 K HN 0.251 nan 8.250 nan 0.000 0.481 40 V N 6.034 125.903 119.914 -0.075 0.000 2.417 40 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 40 V C -0.807 175.239 176.094 -0.081 0.000 1.024 40 V CA -0.712 61.632 62.300 0.074 0.000 0.861 40 V CB 0.906 32.850 31.823 0.202 0.000 0.985 40 V HN 0.568 nan 8.190 nan 0.000 0.436 41 F N 2.653 122.743 119.950 0.235 0.000 2.427 41 F HA 0.713 5.240 4.527 -0.000 0.000 0.346 41 F C 0.440 176.355 175.800 0.191 0.000 1.120 41 F CA -0.235 57.888 58.000 0.206 0.000 1.033 41 F CB 2.131 41.286 39.000 0.259 0.000 1.126 41 F HN 0.458 nan 8.300 nan 0.000 0.462 42 T N 1.910 116.644 114.554 0.299 0.000 2.932 42 T HA 0.188 4.538 4.350 -0.000 0.000 0.318 42 T C 0.074 174.821 174.700 0.079 0.000 1.265 42 T CA -0.831 61.368 62.100 0.164 0.000 1.036 42 T CB 0.921 69.826 68.868 0.061 0.000 1.209 42 T HN 0.655 nan 8.240 nan 0.000 0.484 43 N N 3.243 121.950 118.700 0.011 0.000 2.336 43 N HA 0.103 4.843 4.740 -0.000 0.000 0.189 43 N C 0.407 176.014 175.510 0.161 0.000 1.113 43 N CA -0.142 52.901 53.050 -0.011 0.000 0.858 43 N CB -0.181 38.261 38.487 -0.076 0.000 0.970 43 N HN 0.621 nan 8.380 nan 0.000 0.471 44 I N 1.939 122.565 120.570 0.093 0.000 2.598 44 I HA -0.038 4.132 4.170 -0.000 0.000 0.284 44 I C 0.470 176.673 176.117 0.144 0.000 1.140 44 I CA 0.100 61.454 61.300 0.090 0.000 1.420 44 I CB 0.460 38.455 38.000 -0.008 0.000 1.387 44 I HN -0.151 nan 8.210 nan 0.000 0.553 45 K N 4.416 124.931 120.400 0.192 0.000 2.087 45 K HA 0.391 4.711 4.320 -0.000 0.000 0.255 45 K C 0.892 177.583 176.600 0.151 0.000 0.988 45 K CA -0.156 56.233 56.287 0.170 0.000 0.915 45 K CB 1.045 33.620 32.500 0.126 0.000 1.043 45 K HN 0.877 nan 8.250 nan 0.000 0.457 46 G N 0.387 109.235 108.800 0.079 0.000 2.155 46 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 46 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 46 G C -0.277 174.650 174.900 0.045 0.000 0.983 46 G CA 0.228 45.312 45.100 -0.027 0.000 0.676 46 G HN 0.414 nan 8.290 nan 0.000 0.528 47 L N 0.370 121.693 121.223 0.166 0.000 2.313 47 L HA 0.561 4.901 4.340 -0.000 0.000 0.282 47 L C 1.360 178.332 176.870 0.170 0.000 1.092 47 L CA 0.003 54.948 54.840 0.174 0.000 0.831 47 L CB 0.591 42.607 42.059 -0.071 0.000 1.159 47 L HN 0.128 nan 8.230 nan 0.000 0.442 48 K N 5.585 126.068 120.400 0.139 0.000 2.426 48 K HA 0.153 4.473 4.320 -0.000 0.000 0.193 48 K C 0.471 177.136 176.600 0.109 0.000 1.028 48 K CA 0.022 56.376 56.287 0.112 0.000 1.047 48 K CB 0.187 32.734 32.500 0.079 0.000 0.821 48 K HN 0.568 nan 8.250 nan 0.000 0.513 49 I N 2.032 122.668 120.570 0.111 0.000 2.472 49 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 49 I C -2.785 173.460 176.117 0.215 0.000 1.016 49 I CA -2.472 58.890 61.300 0.104 0.000 1.348 49 I CB 0.797 38.819 38.000 0.036 0.000 1.417 49 I HN -0.177 nan 8.210 nan 0.000 0.521 50 P HA 0.228 nan 4.420 nan 0.000 0.268 50 P C -0.948 176.439 177.300 0.144 0.000 1.204 50 P CA 0.689 63.840 63.100 0.085 0.000 0.768 50 P CB 0.248 31.961 31.700 0.022 0.000 0.842 51 H N -1.010 118.047 119.070 -0.022 0.000 2.917 51 H HA 0.400 4.956 4.556 0.000 0.000 0.299 51 H C -1.500 173.786 175.328 -0.070 0.000 1.418 51 H CA -0.803 55.213 56.048 -0.053 0.000 1.138 51 H CB 0.244 30.012 29.762 0.011 0.000 1.830 51 H HN 0.140 nan 8.280 nan 0.000 0.514 52 T N 1.665 116.152 114.554 -0.110 0.000 2.794 52 T HA 0.238 4.588 4.350 -0.000 0.000 0.280 52 T C -0.582 174.230 174.700 0.186 0.000 0.987 52 T CA -0.554 61.489 62.100 -0.096 0.000 0.993 52 T CB 0.906 69.625 68.868 -0.250 0.000 0.939 52 T HN 0.441 nan 8.240 nan 0.000 0.449 53 Y N 4.721 125.065 120.300 0.072 0.000 2.411 53 Y HA 0.498 5.048 4.550 -0.000 0.000 0.333 53 Y C 0.037 176.007 175.900 0.117 0.000 1.186 53 Y CA -0.658 57.532 58.100 0.151 0.000 1.381 53 Y CB 0.322 38.835 38.460 0.089 0.000 1.273 53 Y HN 0.589 nan 8.280 nan 0.000 0.546 54 I N 2.880 123.104 120.570 -0.576 0.000 2.509 54 I HA 0.494 4.664 4.170 -0.000 0.000 0.293 54 I C -1.112 174.529 176.117 -0.793 0.000 1.020 54 I CA -1.191 59.830 61.300 -0.466 0.000 1.088 54 I CB 1.964 39.912 38.000 -0.087 0.000 1.267 54 I HN 0.457 nan 8.210 nan 0.000 0.430 55 E N 3.811 123.789 120.200 -0.369 0.000 2.223 55 E HA 0.217 4.567 4.350 -0.000 0.000 0.282 55 E C 0.714 177.287 176.600 -0.044 0.000 1.046 55 E CA -0.091 56.242 56.400 -0.113 0.000 0.857 55 E CB 1.184 30.957 29.700 0.121 0.000 1.055 55 E HN 0.773 nan 8.360 nan 0.000 0.409 56 T N 0.373 114.909 114.554 -0.031 0.000 3.044 56 T HA 0.085 4.435 4.350 -0.000 0.000 0.250 56 T C 0.390 175.223 174.700 0.223 0.000 1.081 56 T CA -0.312 61.772 62.100 -0.025 0.000 1.040 56 T CB 0.093 68.906 68.868 -0.091 0.000 0.962 56 T HN 0.283 nan 8.240 nan 0.000 0.506 57 D N 1.646 122.155 120.400 0.182 0.000 2.365 57 D HA 0.498 5.138 4.640 -0.000 0.000 0.237 57 D C 1.232 177.584 176.300 0.088 0.000 1.190 57 D CA -0.223 53.863 54.000 0.143 0.000 0.867 57 D CB 1.229 42.085 40.800 0.094 0.000 1.050 57 D HN 0.243 nan 8.370 nan 0.000 0.491 58 A N 4.939 127.715 122.820 -0.073 0.000 2.178 58 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 58 A C 1.859 179.355 177.584 -0.147 0.000 1.157 58 A CA 0.956 52.769 52.037 -0.374 0.000 0.689 58 A CB -0.077 18.458 19.000 -0.776 0.000 0.787 58 A HN 0.470 nan 8.150 nan 0.000 0.465 59 K N -0.616 119.748 120.400 -0.061 0.000 2.379 59 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 59 K C 1.260 177.861 176.600 0.001 0.000 1.031 59 K CA 0.544 56.815 56.287 -0.027 0.000 1.037 59 K CB 0.179 32.671 32.500 -0.014 0.000 0.824 59 K HN 0.496 nan 8.250 nan 0.000 0.516 60 K N -0.146 120.267 120.400 0.022 0.000 2.214 60 K HA 0.202 4.522 4.320 -0.000 0.000 0.201 60 K C 0.607 177.235 176.600 0.047 0.000 1.049 60 K CA 0.367 56.679 56.287 0.042 0.000 0.978 60 K CB 0.828 33.369 32.500 0.068 0.000 0.842 60 K HN -0.091 nan 8.250 nan 0.000 0.474 61 L N 2.207 123.464 121.223 0.057 0.000 2.563 61 L HA 0.223 4.563 4.340 -0.000 0.000 0.259 61 L C -2.373 174.535 176.870 0.062 0.000 1.034 61 L CA -1.383 53.496 54.840 0.066 0.000 0.899 61 L CB 1.955 44.072 42.059 0.096 0.000 1.159 61 L HN -0.068 nan 8.230 nan 0.000 0.456 62 P HA -0.047 nan 4.420 nan 0.000 0.229 62 P C -0.028 177.305 177.300 0.054 0.000 1.160 62 P CA 0.699 63.779 63.100 -0.034 0.000 0.777 62 P CB 0.477 32.148 31.700 -0.047 0.000 0.814 63 K N -0.519 119.922 120.400 0.069 0.000 2.513 63 K HA 0.402 4.722 4.320 -0.000 0.000 0.251 63 K C -0.331 176.314 176.600 0.074 0.000 0.939 63 K CA -0.475 55.857 56.287 0.074 0.000 0.793 63 K CB 1.842 34.371 32.500 0.047 0.000 1.241 63 K HN -0.296 nan 8.250 nan 0.000 0.431 64 S N 1.046 116.807 115.700 0.101 0.000 2.606 64 S HA 0.176 4.646 4.470 -0.000 0.000 0.257 64 S C 0.271 174.888 174.600 0.029 0.000 1.327 64 S CA -0.216 58.022 58.200 0.064 0.000 0.984 64 S CB 0.794 64.052 63.200 0.098 0.000 0.941 64 S HN 0.766 nan 8.310 nan 0.000 0.576 65 T N -1.457 113.095 114.554 -0.003 0.000 2.762 65 T HA 0.439 4.789 4.350 -0.000 0.000 0.272 65 T C -0.592 174.097 174.700 -0.018 0.000 0.982 65 T CA -0.774 61.324 62.100 -0.004 0.000 1.013 65 T CB 0.495 69.361 68.868 -0.004 0.000 1.309 65 T HN 0.435 nan 8.240 nan 0.000 0.572 66 D N -1.059 119.333 120.400 -0.013 0.000 2.325 66 D HA 0.181 4.821 4.640 -0.000 0.000 0.234 66 D C 0.805 177.088 176.300 -0.029 0.000 1.122 66 D CA -0.101 53.888 54.000 -0.020 0.000 0.850 66 D CB 0.332 41.128 40.800 -0.006 0.000 0.921 66 D HN 0.652 nan 8.370 nan 0.000 0.513 67 E N 0.369 120.549 120.200 -0.033 0.000 2.513 67 E HA 0.027 4.377 4.350 -0.000 0.000 0.225 67 E C -0.252 176.316 176.600 -0.053 0.000 1.019 67 E CA 0.043 56.423 56.400 -0.034 0.000 1.041 67 E CB 0.401 30.090 29.700 -0.019 0.000 2.093 67 E HN 0.160 nan 8.360 nan 0.000 0.551 68 Q N 1.210 120.987 119.800 -0.039 0.000 2.259 68 Q HA 0.468 4.808 4.340 -0.000 0.000 0.249 68 Q C -0.565 175.380 176.000 -0.092 0.000 0.914 68 Q CA -0.079 55.703 55.803 -0.036 0.000 0.904 68 Q CB 1.715 30.463 28.738 0.017 0.000 1.213 68 Q HN 0.222 nan 8.270 nan 0.000 0.428 69 L N 1.450 122.580 121.223 -0.154 0.000 2.289 69 L HA 0.471 4.810 4.340 -0.000 0.000 0.285 69 L C 0.012 176.819 176.870 -0.105 0.000 1.049 69 L CA -0.672 53.976 54.840 -0.320 0.000 0.804 69 L CB 1.666 43.290 42.059 -0.725 0.000 1.195 69 L HN 0.638 nan 8.230 nan 0.000 0.428 70 S N 1.506 117.230 115.700 0.040 0.000 2.509 70 S HA 0.532 5.002 4.470 -0.000 0.000 0.297 70 S C 0.846 175.599 174.600 0.254 0.000 1.118 70 S CA -0.122 58.166 58.200 0.146 0.000 1.074 70 S CB 1.856 65.171 63.200 0.192 0.000 1.038 70 S HN 0.696 nan 8.310 nan 0.000 0.498 71 A N 3.431 126.285 122.820 0.057 0.000 2.067 71 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 71 A C 1.653 179.100 177.584 -0.228 0.000 1.158 71 A CA 0.973 52.968 52.037 -0.071 0.000 0.661 71 A CB -0.799 17.991 19.000 -0.349 0.000 0.801 71 A HN 0.975 nan 8.150 nan 0.000 0.452 72 H N 0.199 119.275 119.070 0.010 0.000 2.524 72 H HA -0.020 4.536 4.556 -0.000 0.000 0.282 72 H C -0.121 175.248 175.328 0.069 0.000 1.016 72 H CA 1.154 57.206 56.048 0.007 0.000 1.270 72 H CB 0.074 29.843 29.762 0.013 0.000 1.394 72 H HN 0.753 nan 8.280 nan 0.000 0.568 76 E N 1.824 121.365 120.200 -1.099 0.000 2.035 76 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 76 E C 1.695 178.023 176.600 -0.453 0.000 0.966 76 E CA 1.201 57.200 56.400 -0.667 0.000 0.823 76 E CB -0.442 28.887 29.700 -0.618 0.000 0.791 76 E HN 0.661 nan 8.360 nan 0.000 0.459 77 W N 0.981 122.056 121.300 -0.374 0.000 2.425 77 W HA -0.040 4.620 4.660 -0.000 0.000 0.277 77 W C 1.649 177.991 176.519 -0.296 0.000 1.231 77 W CA -0.004 57.174 57.345 -0.278 0.000 1.248 77 W CB -0.605 28.712 29.460 -0.238 0.000 1.117 77 W HN 0.020 nan 8.180 nan 0.000 0.568 78 I N 2.498 122.677 120.570 -0.651 0.000 2.700 78 I HA -0.236 3.934 4.170 -0.000 0.000 0.261 78 I C 2.074 178.037 176.117 -0.256 0.000 1.219 78 I CA 1.203 62.196 61.300 -0.512 0.000 1.463 78 I CB -0.320 37.106 38.000 -0.957 0.000 1.092 78 I HN -0.189 nan 8.210 nan 0.000 0.452 79 K N 0.543 120.796 120.400 -0.245 0.000 2.426 79 K HA 0.078 4.398 4.320 -0.000 0.000 0.193 79 K C 0.552 177.136 176.600 -0.026 0.000 1.028 79 K CA 0.101 56.318 56.287 -0.116 0.000 1.047 79 K CB -0.118 32.309 32.500 -0.121 0.000 0.821 79 K HN 0.328 nan 8.250 nan 0.000 0.513 80 K N 2.252 122.657 120.400 0.009 0.000 2.448 80 K HA -0.005 4.315 4.320 -0.000 0.000 0.278 80 K C -1.564 175.073 176.600 0.062 0.000 1.009 80 K CA -1.146 55.170 56.287 0.048 0.000 0.995 80 K CB 0.469 33.020 32.500 0.086 0.000 0.917 80 K HN -0.164 nan 8.250 nan 0.000 0.481 81 P HA -0.294 nan 4.420 nan 0.000 0.216 81 P C 0.899 178.241 177.300 0.070 0.000 1.157 81 P CA 1.640 64.771 63.100 0.052 0.000 0.880 81 P CB 0.034 31.758 31.700 0.040 0.000 0.791 82 E N -0.679 119.568 120.200 0.079 0.000 2.401 82 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 82 E C 0.988 177.675 176.600 0.144 0.000 1.023 82 E CA 0.892 57.348 56.400 0.093 0.000 0.859 82 E CB -0.719 29.031 29.700 0.084 0.000 0.780 82 E HN 0.231 nan 8.360 nan 0.000 0.523 83 N N 1.080 119.883 118.700 0.173 0.000 2.220 83 N HA 0.083 4.823 4.740 -0.000 0.000 0.195 83 N C 0.801 176.439 175.510 0.213 0.000 1.123 83 N CA -0.145 53.065 53.050 0.267 0.000 0.874 83 N CB 0.374 39.049 38.487 0.313 0.000 0.995 83 N HN 0.322 nan 8.380 nan 0.000 0.498 84 I N 0.653 121.304 120.570 0.136 0.000 2.813 84 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 84 I C 1.158 177.352 176.117 0.128 0.000 1.196 84 I CA 1.088 62.458 61.300 0.117 0.000 1.421 84 I CB -0.279 37.770 38.000 0.081 0.000 1.365 84 I HN 0.371 nan 8.210 nan 0.000 0.591 85 G N 4.702 113.578 108.800 0.126 0.000 2.148 85 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 85 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 85 G C 0.284 175.269 174.900 0.142 0.000 0.981 85 G CA 0.614 45.781 45.100 0.112 0.000 0.670 85 G HN 1.369 nan 8.290 nan 0.000 0.528 86 S N -0.811 115.018 115.700 0.216 0.000 2.661 86 S HA 0.785 5.255 4.470 -0.000 0.000 0.265 86 S C 0.213 174.980 174.600 0.278 0.000 1.225 86 S CA -0.549 57.822 58.200 0.287 0.000 0.986 86 S CB 1.776 65.296 63.200 0.534 0.000 1.008 86 S HN 0.648 nan 8.310 nan 0.000 0.565 87 I N 0.747 121.510 120.570 0.321 0.000 2.465 87 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 87 I C -1.239 175.158 176.117 0.465 0.000 1.014 87 I CA -0.975 60.518 61.300 0.322 0.000 1.093 87 I CB 2.114 40.242 38.000 0.214 0.000 1.267 87 I HN 0.360 nan 8.210 nan 0.000 0.431 88 V N 7.355 127.544 119.914 0.459 0.000 2.448 88 V HA 0.501 4.620 4.120 -0.000 0.000 0.295 88 V C -0.217 176.154 176.094 0.462 0.000 1.025 88 V CA -0.417 62.173 62.300 0.483 0.000 0.859 88 V CB 2.016 34.103 31.823 0.439 0.000 0.988 88 V HN 0.472 nan 8.190 nan 0.000 0.431 89 I N 5.227 126.037 120.570 0.399 0.000 2.439 89 I HA 0.429 4.599 4.170 -0.000 0.000 0.283 89 I C -0.793 175.471 176.117 0.245 0.000 1.023 89 I CA -0.614 60.888 61.300 0.336 0.000 1.100 89 I CB 2.027 40.156 38.000 0.214 0.000 1.238 89 I HN 0.265 nan 8.210 nan 0.000 0.445 90 V N 4.732 124.800 119.914 0.257 0.000 2.313 90 V HA 0.236 4.356 4.120 -0.000 0.000 0.278 90 V C -0.250 175.932 176.094 0.146 0.000 1.017 90 V CA -0.541 61.868 62.300 0.182 0.000 0.823 90 V CB 1.540 33.488 31.823 0.209 0.000 1.010 90 V HN 0.619 nan 8.190 nan 0.000 0.443 91 D N 4.015 124.473 120.400 0.096 0.000 2.345 91 D HA 0.194 4.834 4.640 -0.000 0.000 0.247 91 D C 0.547 176.890 176.300 0.073 0.000 1.108 91 D CA 0.238 54.288 54.000 0.084 0.000 0.894 91 D CB 0.705 41.546 40.800 0.069 0.000 1.203 91 D HN 0.564 nan 8.370 nan 0.000 0.430 92 E N 1.750 121.997 120.200 0.079 0.000 2.230 92 E HA -0.229 4.121 4.350 -0.000 0.000 0.206 92 E C 0.410 177.048 176.600 0.064 0.000 1.309 92 E CA 0.737 57.180 56.400 0.071 0.000 0.697 92 E CB -1.642 28.095 29.700 0.062 0.000 1.146 92 E HN 0.536 nan 8.360 nan 0.000 0.363 93 A N 1.096 123.974 122.820 0.097 0.000 2.178 93 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 93 A C 2.132 179.778 177.584 0.103 0.000 1.157 93 A CA 1.459 53.568 52.037 0.120 0.000 0.689 93 A CB -0.182 18.978 19.000 0.267 0.000 0.787 93 A HN 0.474 nan 8.150 nan 0.000 0.465 94 Q N -0.044 119.810 119.800 0.090 0.000 2.439 94 Q HA -0.194 4.146 4.340 -0.000 0.000 0.211 94 Q C 0.147 176.176 176.000 0.048 0.000 0.978 94 Q CA 1.589 57.441 55.803 0.081 0.000 0.897 94 Q CB -0.533 28.247 28.738 0.069 0.000 0.956 94 Q HN 0.534 nan 8.270 nan 0.000 0.483 95 D N 0.554 120.965 120.400 0.018 0.000 2.269 95 D HA -0.011 4.629 4.640 -0.000 0.000 0.208 95 D C 1.761 178.055 176.300 -0.010 0.000 0.963 95 D CA 0.682 54.695 54.000 0.022 0.000 0.864 95 D CB 0.477 41.292 40.800 0.025 0.000 0.936 95 D HN 0.192 nan 8.370 nan 0.000 0.505 96 V N -1.210 118.574 119.914 -0.216 0.000 2.806 96 V HA 0.078 4.197 4.120 -0.000 0.000 0.239 96 V C 0.312 176.085 176.094 -0.535 0.000 1.113 96 V CA 0.300 62.223 62.300 -0.629 0.000 1.137 96 V CB 0.715 31.799 31.823 -1.233 0.000 0.865 96 V HN 0.172 nan 8.190 nan 0.000 0.482 97 W N 2.438 123.749 121.300 0.018 0.000 1.950 97 W HA 0.413 5.073 4.660 -0.001 0.000 0.289 97 W C -2.863 173.654 176.519 -0.004 0.000 0.883 97 W CA -2.309 55.034 57.345 -0.002 0.000 2.031 97 W CB -0.145 29.287 29.460 -0.045 0.000 2.266 97 W HN 0.205 nan 8.180 nan 0.000 0.400 98 P HA 0.229 nan 4.420 nan 0.000 0.276 98 P C 0.283 177.632 177.300 0.082 0.000 1.244 98 P CA -0.092 63.070 63.100 0.102 0.000 0.801 98 P CB 1.233 32.976 31.700 0.072 0.000 1.006 99 A N 3.007 125.857 122.820 0.051 0.000 2.565 99 A HA 0.039 4.359 4.320 -0.000 0.000 0.237 99 A C 0.551 178.151 177.584 0.026 0.000 1.053 99 A CA 0.478 52.531 52.037 0.027 0.000 0.755 99 A CB -0.566 18.442 19.000 0.014 0.000 0.980 99 A HN 0.472 nan 8.150 nan 0.000 0.506 100 R N 1.203 121.712 120.500 0.016 0.000 2.787 100 R HA 0.506 4.846 4.340 -0.000 0.000 0.271 100 R C 0.458 176.760 176.300 0.003 0.000 0.993 100 R CA -0.217 55.891 56.100 0.014 0.000 0.993 100 R CB 1.753 32.061 30.300 0.014 0.000 1.155 100 R HN 0.928 nan 8.270 nan 0.000 0.486 101 S N 0.586 116.288 115.700 0.003 0.000 2.606 101 S HA 0.256 4.726 4.470 -0.000 0.000 0.257 101 S C 0.228 174.824 174.600 -0.007 0.000 1.327 101 S CA -0.865 57.334 58.200 -0.002 0.000 0.984 101 S CB 0.750 63.950 63.200 -0.000 0.000 0.941 101 S HN 0.676 nan 8.310 nan 0.000 0.576 102 A N 0.215 123.030 122.820 -0.009 0.000 2.444 102 A HA 0.556 4.876 4.320 -0.000 0.000 0.273 102 A C 1.423 179.000 177.584 -0.012 0.000 1.136 102 A CA -0.096 51.933 52.037 -0.013 0.000 0.799 102 A CB -1.474 17.519 19.000 -0.012 0.000 1.081 102 A HN 2.337 nan 8.150 nan 0.000 0.509 103 G N 2.248 111.038 108.800 -0.016 0.000 2.143 103 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.248 103 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.248 103 G C 0.484 175.375 174.900 -0.014 0.000 0.991 103 G CA 0.625 45.716 45.100 -0.016 0.000 0.689 103 G HN 2.034 nan 8.290 nan 0.000 0.522 104 S N -0.479 115.214 115.700 -0.012 0.000 2.580 104 S HA 0.538 5.008 4.470 -0.000 0.000 0.274 104 S C 0.544 175.136 174.600 -0.013 0.000 1.329 104 S CA 0.045 58.240 58.200 -0.009 0.000 1.036 104 S CB 1.901 65.099 63.200 -0.004 0.000 0.919 104 S HN 0.707 nan 8.310 nan 0.000 0.515 105 K N 1.628 122.021 120.400 -0.012 0.000 2.527 105 K HA 0.036 4.356 4.320 -0.000 0.000 0.278 105 K C -0.433 176.156 176.600 -0.018 0.000 0.981 105 K CA -0.082 56.195 56.287 -0.017 0.000 1.009 105 K CB 0.006 32.497 32.500 -0.016 0.000 0.895 105 K HN 0.693 nan 8.250 nan 0.000 0.493 106 I N 7.735 128.288 120.570 -0.028 0.000 2.436 106 I HA 0.073 4.243 4.170 -0.000 0.000 0.289 106 I C -1.664 174.434 176.117 -0.032 0.000 1.083 106 I CA -1.988 59.292 61.300 -0.033 0.000 1.372 106 I CB 0.574 38.543 38.000 -0.051 0.000 1.408 106 I HN 0.574 nan 8.210 nan 0.000 0.516 107 P HA 0.032 nan 4.420 nan 0.000 0.272 107 P C 0.402 177.668 177.300 -0.057 0.000 1.230 107 P CA -0.143 62.950 63.100 -0.012 0.000 0.788 107 P CB 0.999 32.728 31.700 0.049 0.000 0.949 108 E N 0.821 120.920 120.200 -0.167 0.000 2.110 108 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 108 E C 1.523 177.968 176.600 -0.258 0.000 0.988 108 E CA 1.205 57.356 56.400 -0.416 0.000 0.804 108 E CB -0.329 28.808 29.700 -0.938 0.000 0.745 108 E HN 0.356 nan 8.360 nan 0.000 0.458 109 N N -0.951 117.765 118.700 0.026 0.000 2.571 109 N HA -0.062 4.678 4.740 -0.000 0.000 0.189 109 N C 0.758 176.618 175.510 0.584 0.000 1.154 109 N CA 0.346 53.719 53.050 0.538 0.000 0.907 109 N CB 0.495 39.302 38.487 0.532 0.000 0.977 109 N HN 0.013 nan 8.380 nan 0.000 0.449 110 V N -0.754 119.286 119.914 0.210 0.000 3.048 110 V HA 0.053 4.173 4.120 -0.000 0.000 0.241 110 V C 1.935 177.897 176.094 -0.220 0.000 1.129 110 V CA 0.373 62.623 62.300 -0.082 0.000 1.128 110 V CB -0.189 31.613 31.823 -0.035 0.000 0.849 110 V HN 0.163 nan 8.190 nan 0.000 0.475 111 Q N 0.409 120.162 119.800 -0.078 0.000 2.077 111 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 111 Q C 2.175 178.129 176.000 -0.078 0.000 0.989 111 Q CA 2.567 58.322 55.803 -0.079 0.000 0.853 111 Q CB -0.324 28.388 28.738 -0.044 0.000 0.907 111 Q HN 0.911 nan 8.270 nan 0.000 0.418 112 W N 0.732 121.972 121.300 -0.100 0.000 2.421 112 W HA -0.135 4.525 4.660 0.000 0.000 0.270 112 W C 1.016 177.472 176.519 -0.105 0.000 1.233 112 W CA 0.526 57.820 57.345 -0.084 0.000 1.226 112 W CB -0.670 28.773 29.460 -0.028 0.000 1.121 112 W HN 0.140 nan 8.180 nan 0.000 0.579 113 L N 2.005 122.607 121.223 -1.035 0.000 2.079 113 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 113 L C 2.502 179.079 176.870 -0.488 0.000 1.081 113 L CA 1.811 55.969 54.840 -1.137 0.000 0.752 113 L CB -1.129 40.252 42.059 -1.129 0.000 0.896 113 L HN 0.055 nan 8.230 nan 0.000 0.433 114 N N -0.438 118.059 118.700 -0.338 0.000 2.364 114 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 114 N C 1.156 176.545 175.510 -0.202 0.000 1.022 114 N CA 1.809 54.731 53.050 -0.213 0.000 0.883 114 N CB -0.082 38.295 38.487 -0.184 0.000 0.965 114 N HN 0.486 nan 8.380 nan 0.000 0.438 115 T N -2.329 112.086 114.554 -0.231 0.000 3.266 115 T HA 0.123 4.473 4.350 -0.000 0.000 0.278 115 T C 0.961 175.490 174.700 -0.285 0.000 1.010 115 T CA -0.545 61.290 62.100 -0.441 0.000 0.909 115 T CB -0.480 68.026 68.868 -0.604 0.000 1.122 115 T HN 0.358 nan 8.240 nan 0.000 0.536 116 H N 0.598 119.580 119.070 -0.147 0.000 2.491 116 H HA 0.232 4.788 4.556 -0.000 0.000 0.290 116 H C 2.209 177.568 175.328 0.052 0.000 1.050 116 H CA 0.772 56.834 56.048 0.023 0.000 1.309 116 H CB -0.127 29.568 29.762 -0.111 0.000 1.392 116 H HN 0.247 nan 8.280 nan 0.000 0.554 117 R N -0.175 119.888 120.500 -0.728 0.000 2.189 117 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 117 R C 1.728 178.022 176.300 -0.011 0.000 1.092 117 R CA 1.121 56.981 56.100 -0.401 0.000 0.989 117 R CB -0.217 29.864 30.300 -0.365 0.000 0.876 117 R HN 0.659 nan 8.270 nan 0.000 0.457 118 H N -0.969 118.034 119.070 -0.113 0.000 2.353 118 H HA -0.106 4.450 4.556 0.000 0.000 0.300 118 H C 1.292 176.616 175.328 -0.006 0.000 1.090 118 H CA 1.036 57.060 56.048 -0.041 0.000 1.327 118 H CB 0.327 30.083 29.762 -0.012 0.000 1.383 118 H HN 0.188 nan 8.280 nan 0.000 0.508 119 Q N -0.400 119.495 119.800 0.158 0.000 2.360 119 Q HA 0.144 4.484 4.340 -0.000 0.000 0.202 119 Q C 1.109 177.172 176.000 0.105 0.000 0.915 119 Q CA 0.414 56.289 55.803 0.120 0.000 0.943 119 Q CB 0.929 29.744 28.738 0.128 0.000 1.064 119 Q HN 0.558 nan 8.270 nan 0.000 0.511 120 G N 1.000 109.848 108.800 0.080 0.000 2.249 120 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.273 120 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.273 120 G C -0.166 174.808 174.900 0.124 0.000 1.036 120 G CA -0.154 44.988 45.100 0.070 0.000 0.824 120 G HN 0.258 nan 8.290 nan 0.000 0.504 121 I N 0.933 121.622 120.570 0.198 0.000 2.352 121 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 121 I C 0.251 176.536 176.117 0.281 0.000 1.036 121 I CA -0.645 60.815 61.300 0.267 0.000 1.336 121 I CB 0.829 39.042 38.000 0.355 0.000 1.407 121 I HN 0.073 nan 8.210 nan 0.000 0.497 122 D N 7.286 127.786 120.400 0.167 0.000 2.175 122 D HA 0.561 5.200 4.640 -0.000 0.000 0.248 122 D C -0.303 176.008 176.300 0.019 0.000 1.047 122 D CA -0.216 53.811 54.000 0.046 0.000 0.883 122 D CB 2.664 43.477 40.800 0.022 0.000 1.180 122 D HN 0.306 nan 8.370 nan 0.000 0.438 123 I N 2.103 122.538 120.570 -0.225 0.000 2.533 123 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 123 I C -0.991 174.931 176.117 -0.326 0.000 1.056 123 I CA -0.717 60.500 61.300 -0.138 0.000 1.057 123 I CB 1.585 39.427 38.000 -0.264 0.000 1.240 123 I HN 0.140 nan 8.210 nan 0.000 0.423 124 F N 5.725 125.737 119.950 0.104 0.000 2.467 124 F HA 0.581 5.108 4.527 -0.000 0.000 0.336 124 F C -0.086 175.789 175.800 0.126 0.000 1.123 124 F CA -0.969 57.100 58.000 0.116 0.000 0.964 124 F CB 2.010 41.108 39.000 0.163 0.000 1.136 124 F HN 0.077 nan 8.300 nan 0.000 0.447 125 V N 2.237 122.292 119.914 0.236 0.000 2.487 125 V HA 0.733 4.853 4.120 -0.000 0.000 0.298 125 V C -0.987 175.224 176.094 0.196 0.000 1.028 125 V CA -0.900 61.531 62.300 0.217 0.000 0.860 125 V CB 1.434 33.353 31.823 0.160 0.000 0.991 125 V HN 0.508 nan 8.190 nan 0.000 0.427 126 L N 4.136 125.468 121.223 0.182 0.000 2.329 126 L HA 0.933 5.273 4.340 -0.000 0.000 0.279 126 L C 0.262 177.208 176.870 0.127 0.000 1.014 126 L CA 0.378 55.309 54.840 0.152 0.000 0.814 126 L CB 1.806 43.938 42.059 0.121 0.000 1.257 126 L HN 1.078 nan 8.230 nan 0.000 0.424 127 T N -0.190 114.438 114.554 0.122 0.000 2.739 127 T HA 0.271 4.621 4.350 -0.000 0.000 0.303 127 T C 0.289 175.057 174.700 0.113 0.000 1.389 127 T CA -0.323 61.840 62.100 0.106 0.000 1.001 127 T CB 1.271 70.197 68.868 0.096 0.000 1.436 127 T HN 0.658 nan 8.240 nan 0.000 0.500 128 Q N -0.162 119.697 119.800 0.099 0.000 2.172 128 Q HA 0.290 4.630 4.340 -0.000 0.000 0.200 128 Q C 0.837 176.921 176.000 0.141 0.000 0.964 128 Q CA 0.744 56.610 55.803 0.106 0.000 0.855 128 Q CB 0.209 28.996 28.738 0.082 0.000 0.918 128 Q HN 0.715 nan 8.270 nan 0.000 0.444 129 G N -0.601 108.271 108.800 0.120 0.000 2.759 129 G HA2 0.304 4.264 3.960 -0.000 0.000 0.297 129 G HA3 0.304 4.264 3.960 -0.000 0.000 0.297 129 G C -2.774 172.167 174.900 0.068 0.000 1.434 129 G CA -1.043 44.127 45.100 0.117 0.000 0.980 129 G HN -0.294 nan 8.290 nan 0.000 0.531 130 P HA -0.029 nan 4.420 nan 0.000 0.217 130 P C 1.529 178.809 177.300 -0.033 0.000 1.150 130 P CA 1.012 64.089 63.100 -0.038 0.000 0.832 130 P CB 0.295 31.939 31.700 -0.093 0.000 0.787 131 K N -0.603 119.786 120.400 -0.019 0.000 2.515 131 K HA 0.017 4.337 4.320 -0.000 0.000 0.196 131 K C 1.677 178.278 176.600 0.001 0.000 1.038 131 K CA 0.499 56.775 56.287 -0.018 0.000 0.967 131 K CB -0.510 31.979 32.500 -0.019 0.000 0.780 131 K HN 0.209 nan 8.250 nan 0.000 0.483 132 L N 0.820 122.053 121.223 0.017 0.000 2.465 132 L HA -0.019 4.321 4.340 -0.000 0.000 0.224 132 L C 0.685 177.579 176.870 0.040 0.000 1.145 132 L CA 0.447 55.306 54.840 0.032 0.000 0.834 132 L CB -0.142 41.945 42.059 0.046 0.000 0.944 132 L HN 0.124 nan 8.230 nan 0.000 0.451 133 L N -0.896 120.343 121.223 0.026 0.000 2.344 133 L HA 0.269 4.609 4.340 -0.000 0.000 0.272 133 L C 0.183 177.062 176.870 0.015 0.000 1.035 133 L CA -0.914 53.950 54.840 0.041 0.000 0.807 133 L CB 1.119 43.188 42.059 0.016 0.000 1.237 133 L HN -0.120 nan 8.230 nan 0.000 0.442 134 D N 1.379 121.803 120.400 0.040 0.000 2.533 134 D HA -0.093 4.547 4.640 -0.000 0.000 0.236 134 D C 0.840 177.102 176.300 -0.064 0.000 1.137 134 D CA 0.341 54.341 54.000 -0.000 0.000 0.867 134 D CB 1.176 41.988 40.800 0.020 0.000 1.170 134 D HN 0.461 nan 8.370 nan 0.000 0.474 135 Q N 3.055 122.816 119.800 -0.065 0.000 2.181 135 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 135 Q C 1.349 177.278 176.000 -0.118 0.000 0.980 135 Q CA 0.952 56.703 55.803 -0.087 0.000 0.862 135 Q CB 0.026 28.723 28.738 -0.069 0.000 0.905 135 Q HN 0.562 nan 8.270 nan 0.000 0.429 136 N N 0.495 119.120 118.700 -0.125 0.000 2.270 136 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 136 N C 1.861 177.229 175.510 -0.236 0.000 1.016 136 N CA 0.516 53.468 53.050 -0.162 0.000 0.870 136 N CB -0.043 38.353 38.487 -0.152 0.000 0.979 136 N HN 0.163 nan 8.380 nan 0.000 0.431 137 L N 1.949 123.010 121.223 -0.270 0.000 2.027 137 L HA -0.031 4.309 4.340 -0.000 0.000 0.206 137 L C 2.210 178.904 176.870 -0.292 0.000 1.074 137 L CA 1.450 56.067 54.840 -0.372 0.000 0.745 137 L CB -0.410 41.389 42.059 -0.433 0.000 0.898 137 L HN -0.069 nan 8.230 nan 0.000 0.433 138 R N -0.561 119.808 120.500 -0.217 0.000 2.091 138 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 138 R C 2.088 178.275 176.300 -0.189 0.000 1.136 138 R CA 1.985 57.965 56.100 -0.201 0.000 0.959 138 R CB -0.996 29.203 30.300 -0.167 0.000 0.856 138 R HN 0.673 nan 8.270 nan 0.000 0.437 139 T N -0.667 113.784 114.554 -0.171 0.000 2.929 139 T HA -0.050 4.300 4.350 -0.000 0.000 0.271 139 T C 1.784 176.391 174.700 -0.155 0.000 1.085 139 T CA 0.883 62.895 62.100 -0.147 0.000 1.125 139 T CB -0.159 68.632 68.868 -0.128 0.000 0.874 139 T HN 0.169 nan 8.240 nan 0.000 0.494 140 L N 0.883 121.989 121.223 -0.196 0.000 2.509 140 L HA 0.250 4.590 4.340 -0.000 0.000 0.222 140 L C 0.636 177.391 176.870 -0.192 0.000 1.123 140 L CA -0.297 54.426 54.840 -0.195 0.000 0.856 140 L CB -0.232 41.672 42.059 -0.260 0.000 0.985 140 L HN 0.116 nan 8.230 nan 0.000 0.456 141 V N 1.610 121.403 119.914 -0.202 0.000 2.599 141 V HA -0.027 4.093 4.120 -0.000 0.000 0.300 141 V C 1.164 177.179 176.094 -0.131 0.000 1.034 141 V CA 0.349 62.536 62.300 -0.189 0.000 1.115 141 V CB 0.753 32.456 31.823 -0.201 0.000 0.934 141 V HN 0.377 nan 8.190 nan 0.000 0.485 142 R N 3.269 123.696 120.500 -0.121 0.000 2.508 142 R HA 0.325 4.665 4.340 -0.000 0.000 0.300 142 R C 0.202 176.450 176.300 -0.088 0.000 0.970 142 R CA -0.070 55.977 56.100 -0.089 0.000 1.102 142 R CB 0.424 30.678 30.300 -0.077 0.000 1.246 142 R HN 0.628 nan 8.270 nan 0.000 0.539 143 K N 0.516 120.858 120.400 -0.096 0.000 2.589 143 K HA 0.151 4.471 4.320 -0.000 0.000 0.253 143 K C -2.079 174.478 176.600 -0.072 0.000 0.974 143 K CA -0.563 55.641 56.287 -0.139 0.000 0.835 143 K CB 1.283 33.673 32.500 -0.183 0.000 1.272 143 K HN -0.074 nan 8.250 nan 0.000 0.444 144 H N 3.511 122.493 119.070 -0.148 0.000 2.658 144 H HA 0.381 4.937 4.556 -0.000 0.000 0.337 144 H C -1.864 173.524 175.328 0.101 0.000 1.009 144 H CA -0.443 55.627 56.048 0.037 0.000 1.231 144 H CB 0.372 30.210 29.762 0.126 0.000 1.508 144 H HN 0.420 nan 8.280 nan 0.000 0.517 145 Y N 3.695 124.286 120.300 0.485 0.000 2.341 145 Y HA 0.331 4.881 4.550 -0.000 0.000 0.337 145 Y C 0.041 176.146 175.900 0.341 0.000 1.014 145 Y CA -0.614 57.661 58.100 0.291 0.000 1.111 145 Y CB 1.214 39.805 38.460 0.218 0.000 1.194 145 Y HN 0.715 nan 8.280 nan 0.000 0.462 146 H N 2.765 122.028 119.070 0.322 0.000 2.538 146 H HA 0.609 5.165 4.556 0.000 0.000 0.353 146 H C -1.363 174.084 175.328 0.197 0.000 1.109 146 H CA -0.755 55.460 56.048 0.279 0.000 1.192 146 H CB 0.965 30.916 29.762 0.315 0.000 1.555 146 H HN 0.639 nan 8.280 nan 0.000 0.518 147 I N 4.570 124.936 120.570 -0.341 0.000 2.304 147 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 147 I C -0.003 175.923 176.117 -0.319 0.000 1.018 147 I CA -0.460 60.711 61.300 -0.216 0.000 1.260 147 I CB 1.077 38.970 38.000 -0.178 0.000 1.390 147 I HN 0.627 nan 8.210 nan 0.000 0.475 148 A N 4.844 127.648 122.820 -0.027 0.000 2.325 148 A HA 0.756 5.076 4.320 -0.000 0.000 0.333 148 A C -0.304 177.286 177.584 0.009 0.000 1.155 148 A CA -0.468 51.615 52.037 0.076 0.000 0.814 148 A CB 1.592 20.715 19.000 0.205 0.000 1.206 148 A HN 0.592 nan 8.150 nan 0.000 0.482 149 S N 0.210 115.918 115.700 0.014 0.000 2.532 149 S HA 0.399 4.869 4.470 -0.000 0.000 0.301 149 S C 0.524 175.135 174.600 0.018 0.000 1.083 149 S CA -0.452 57.745 58.200 -0.006 0.000 1.025 149 S CB 0.895 64.075 63.200 -0.033 0.000 1.056 149 S HN 0.855 nan 8.310 nan 0.000 0.494 150 N N 3.345 122.052 118.700 0.012 0.000 2.398 150 N HA 0.073 4.813 4.740 -0.000 0.000 0.188 150 N C -0.123 175.394 175.510 0.012 0.000 1.122 150 N CA -0.049 53.011 53.050 0.017 0.000 0.866 150 N CB -0.468 38.028 38.487 0.015 0.000 0.970 150 N HN 0.604 nan 8.380 nan 0.000 0.462 156 T N 2.861 117.438 114.554 0.037 0.000 2.797 156 T HA 0.399 4.749 4.350 -0.000 0.000 0.279 156 T C -0.874 173.879 174.700 0.089 0.000 0.991 156 T CA -0.634 61.505 62.100 0.066 0.000 0.979 156 T CB 1.405 70.300 68.868 0.045 0.000 0.943 156 T HN 0.258 nan 8.240 nan 0.000 0.444 157 L N 4.784 126.071 121.223 0.107 0.000 2.260 157 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 157 L C -1.029 175.878 176.870 0.062 0.000 1.057 157 L CA -0.277 54.634 54.840 0.119 0.000 0.811 157 L CB 0.067 42.190 42.059 0.107 0.000 1.184 157 L HN 0.565 nan 8.230 nan 0.000 0.429 158 L N 4.950 126.189 121.223 0.027 0.000 2.309 158 L HA 0.570 4.910 4.340 -0.000 0.000 0.282 158 L C -0.119 176.549 176.870 -0.337 0.000 1.036 158 L CA -0.439 54.245 54.840 -0.260 0.000 0.806 158 L CB 1.599 43.407 42.059 -0.417 0.000 1.220 158 L HN 0.618 nan 8.230 nan 0.000 0.429 159 E N 3.164 123.060 120.200 -0.505 0.000 2.256 159 E HA 0.395 4.745 4.350 -0.000 0.000 0.268 159 E C -1.786 174.506 176.600 -0.514 0.000 0.877 159 E CA -0.584 55.615 56.400 -0.335 0.000 0.757 159 E CB 1.788 31.429 29.700 -0.100 0.000 1.183 159 E HN 0.425 nan 8.360 nan 0.000 0.418 160 W N 2.864 124.063 121.300 -0.168 0.000 2.902 160 W HA 0.373 5.033 4.660 0.000 0.000 0.346 160 W C 0.619 177.036 176.519 -0.171 0.000 1.139 160 W CA -0.718 56.539 57.345 -0.146 0.000 1.139 160 W CB 1.549 30.961 29.460 -0.080 0.000 1.439 160 W HN 0.512 nan 8.180 nan 0.000 0.558 161 K N 0.742 121.195 120.400 0.088 0.000 2.393 161 K HA 0.149 4.468 4.320 -0.000 0.000 0.193 161 K C 0.514 177.118 176.600 0.007 0.000 1.026 161 K CA 0.466 56.745 56.287 -0.014 0.000 1.064 161 K CB 0.707 33.169 32.500 -0.064 0.000 0.833 161 K HN 0.371 nan 8.250 nan 0.000 0.521 162 I N -3.920 116.683 120.570 0.054 0.000 3.174 162 I HA 0.313 4.483 4.170 -0.000 0.000 0.313 162 I C -0.274 175.843 176.117 -0.000 0.000 1.155 162 I CA -1.403 59.893 61.300 -0.007 0.000 0.977 162 I CB 1.521 39.497 38.000 -0.039 0.000 1.248 162 I HN -0.243 nan 8.210 nan 0.000 0.453 163 C N 3.636 122.886 119.300 -0.084 0.000 2.638 163 C HA 0.549 5.009 4.460 -0.000 0.000 0.410 163 C C 1.019 175.911 174.990 -0.164 0.000 1.404 163 C CA -0.143 58.790 59.018 -0.141 0.000 1.651 163 C CB -1.239 26.356 27.740 -0.242 0.000 2.495 163 C HN 0.801 nan 8.230 nan 0.000 0.606 164 A N 5.864 128.589 122.820 -0.158 0.000 2.343 164 A HA 0.295 4.615 4.320 -0.000 0.000 0.305 164 A C 1.031 178.395 177.584 -0.366 0.000 1.308 164 A CA -0.188 51.452 52.037 -0.663 0.000 0.949 164 A CB 0.141 17.902 19.000 -2.064 0.000 1.148 164 A HN 0.947 nan 8.150 nan 0.000 0.545 165 D N 0.863 121.108 120.400 -0.260 0.000 2.219 165 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 165 D C -0.081 176.130 176.300 -0.148 0.000 0.970 165 D CA 1.450 55.351 54.000 -0.165 0.000 0.851 165 D CB 0.375 41.099 40.800 -0.128 0.000 0.943 165 D HN 0.604 nan 8.370 nan 0.000 0.488 166 D N -0.849 119.438 120.400 -0.190 0.000 2.412 166 D HA 0.144 4.784 4.640 -0.000 0.000 0.276 166 D C -1.940 174.236 176.300 -0.206 0.000 1.196 166 D CA -1.998 51.911 54.000 -0.152 0.000 0.905 166 D CB 1.592 42.338 40.800 -0.091 0.000 1.081 166 D HN -0.157 nan 8.370 nan 0.000 0.502 167 P HA -0.125 nan 4.420 nan 0.000 0.215 167 P C 1.673 178.942 177.300 -0.051 0.000 1.157 167 P CA 0.491 63.384 63.100 -0.345 0.000 0.868 167 P CB 0.546 31.849 31.700 -0.662 0.000 0.788 168 V N -0.214 119.633 119.914 -0.113 0.000 2.358 168 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 168 V C 1.687 177.814 176.094 0.055 0.000 1.047 168 V CA 1.167 63.479 62.300 0.020 0.000 1.035 168 V CB -0.952 30.890 31.823 0.031 0.000 0.658 168 V HN 0.158 nan 8.190 nan 0.000 0.452 172 S N 1.185 116.962 115.700 0.128 0.000 2.515 172 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 172 S C 1.565 176.226 174.600 0.101 0.000 0.987 172 S CA 1.641 59.889 58.200 0.080 0.000 0.936 172 S CB -0.478 62.760 63.200 0.064 0.000 0.766 172 S HN 1.393 nan 8.310 nan 0.000 0.528 173 S N 0.471 116.286 115.700 0.191 0.000 2.556 173 S HA 0.650 5.120 4.470 -0.000 0.000 0.216 173 S C 0.619 175.294 174.600 0.124 0.000 0.970 173 S CA -0.166 58.166 58.200 0.221 0.000 0.912 173 S CB -0.113 63.268 63.200 0.301 0.000 0.790 173 S HN 0.709 nan 8.310 nan 0.000 0.504 174 A N 1.225 123.956 122.820 -0.147 0.000 2.252 174 A HA 0.705 5.025 4.320 -0.000 0.000 0.305 174 A C -0.613 176.921 177.584 -0.083 0.000 1.097 174 A CA -0.504 51.125 52.037 -0.679 0.000 0.849 174 A CB 0.122 18.334 19.000 -1.314 0.000 1.142 174 A HN 0.339 nan 8.150 nan 0.000 0.499 175 F N 0.888 120.596 119.950 -0.403 0.000 2.410 175 F HA 0.449 4.975 4.527 -0.001 0.000 0.349 175 F C 0.722 176.392 175.800 -0.218 0.000 1.117 175 F CA -0.479 57.389 58.000 -0.219 0.000 1.104 175 F CB 1.521 40.437 39.000 -0.139 0.000 1.122 175 F HN 0.383 nan 8.300 nan 0.000 0.483 176 S N 1.760 117.438 115.700 -0.035 0.000 2.565 176 S HA 0.780 5.250 4.470 -0.000 0.000 0.290 176 S C -0.456 174.140 174.600 -0.007 0.000 1.150 176 S CA -0.707 57.469 58.200 -0.040 0.000 1.058 176 S CB 1.647 64.815 63.200 -0.053 0.000 1.032 176 S HN 0.646 nan 8.310 nan 0.000 0.510 177 S N 1.144 116.853 115.700 0.016 0.000 2.570 177 S HA 0.625 5.095 4.470 -0.000 0.000 0.270 177 S C -0.844 173.776 174.600 0.032 0.000 1.149 177 S CA -0.849 57.364 58.200 0.020 0.000 0.837 177 S CB 0.712 63.933 63.200 0.035 0.000 1.124 177 S HN 0.527 nan 8.310 nan 0.000 0.465 178 I N 2.388 122.974 120.570 0.026 0.000 2.692 178 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 178 I C -0.198 175.962 176.117 0.072 0.000 1.159 178 I CA -0.256 61.074 61.300 0.050 0.000 1.423 178 I CB 0.242 38.262 38.000 0.034 0.000 1.380 178 I HN 0.758 nan 8.210 nan 0.000 0.580 179 Y N 6.644 126.928 120.300 -0.026 0.000 2.544 179 Y HA 0.273 4.823 4.550 0.000 0.000 0.330 179 Y C -0.235 175.639 175.900 -0.043 0.000 1.136 179 Y CA 0.348 58.423 58.100 -0.041 0.000 1.417 179 Y CB 0.224 38.660 38.460 -0.040 0.000 1.229 179 Y HN 0.653 nan 8.280 nan 0.000 0.532 180 T N 7.555 121.811 114.554 -0.496 0.000 2.893 180 T HA 0.591 4.941 4.350 -0.000 0.000 0.293 180 T C -0.991 173.410 174.700 -0.498 0.000 1.027 180 T CA -0.752 61.133 62.100 -0.358 0.000 0.988 180 T CB 1.210 69.962 68.868 -0.194 0.000 1.043 180 T HN 0.562 nan 8.240 nan 0.000 0.461 181 L N 1.526 122.561 121.223 -0.314 0.000 2.370 181 L HA 0.505 4.845 4.340 -0.000 0.000 0.266 181 L C -0.094 176.680 176.870 -0.159 0.000 1.002 181 L CA -1.171 53.509 54.840 -0.268 0.000 0.818 181 L CB 1.923 43.858 42.059 -0.207 0.000 1.325 181 L HN 0.598 nan 8.230 nan 0.000 0.418 182 D N 2.243 122.552 120.400 -0.152 0.000 2.425 182 D HA -0.013 4.627 4.640 -0.000 0.000 0.247 182 D C 0.673 176.933 176.300 -0.067 0.000 1.147 182 D CA -0.091 53.849 54.000 -0.100 0.000 0.879 182 D CB 1.282 42.018 40.800 -0.106 0.000 1.179 182 D HN 0.402 nan 8.370 nan 0.000 0.456 183 K N 3.425 123.804 120.400 -0.034 0.000 2.211 183 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 183 K C 1.109 177.718 176.600 0.015 0.000 1.047 183 K CA 0.990 57.276 56.287 -0.001 0.000 0.935 183 K CB 0.034 32.538 32.500 0.005 0.000 0.728 183 K HN 0.478 nan 8.250 nan 0.000 0.452 184 K N 1.683 122.079 120.400 -0.006 0.000 2.437 184 K HA 0.045 4.365 4.320 -0.000 0.000 0.198 184 K C 1.850 178.448 176.600 -0.004 0.000 1.024 184 K CA 0.205 56.497 56.287 0.008 0.000 1.148 184 K CB 0.077 32.577 32.500 -0.001 0.000 0.860 184 K HN 0.031 nan 8.250 nan 0.000 0.515 185 V N -1.789 118.097 119.914 -0.045 0.000 2.282 185 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 185 V C 1.710 177.766 176.094 -0.063 0.000 1.057 185 V CA 1.435 63.659 62.300 -0.127 0.000 1.032 185 V CB -0.980 30.689 31.823 -0.258 0.000 0.645 185 V HN 0.188 nan 8.190 nan 0.000 0.447 186 Y N 1.238 121.565 120.300 0.045 0.000 2.561 186 Y HA 0.062 4.612 4.550 -0.000 0.000 0.291 186 Y C 2.227 178.153 175.900 0.043 0.000 1.141 186 Y CA 0.959 59.104 58.100 0.075 0.000 1.303 186 Y CB -0.563 37.931 38.460 0.057 0.000 1.015 186 Y HN 0.310 nan 8.280 nan 0.000 0.547 187 D N -0.210 120.285 120.400 0.159 0.000 2.354 187 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 187 D C 1.323 177.671 176.300 0.080 0.000 0.970 187 D CA 1.259 55.313 54.000 0.091 0.000 0.905 187 D CB 0.051 40.882 40.800 0.052 0.000 0.903 187 D HN 0.373 nan 8.370 nan 0.000 0.508 188 L N -1.948 119.330 121.223 0.091 0.000 2.966 188 L HA 0.218 4.558 4.340 -0.000 0.000 0.262 188 L C -0.344 176.625 176.870 0.166 0.000 1.165 188 L CA -0.363 54.523 54.840 0.076 0.000 0.978 188 L CB 0.626 42.685 42.059 -0.000 0.000 1.337 188 L HN -0.117 nan 8.230 nan 0.000 0.563 189 Y N 0.474 120.798 120.300 0.039 0.000 2.544 189 Y HA 0.540 5.090 4.550 -0.000 0.000 0.342 189 Y C -0.775 175.259 175.900 0.224 0.000 1.062 189 Y CA -1.144 56.990 58.100 0.057 0.000 1.023 189 Y CB 1.881 40.282 38.460 -0.098 0.000 1.308 189 Y HN -0.070 nan 8.280 nan 0.000 0.457 190 E N 0.000 119.795 120.200 -0.675 0.000 2.725 190 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 190 E CA 0.000 56.135 56.400 -0.442 0.000 0.976 190 E CB 0.000 29.562 29.700 -0.230 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440