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 1nul_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKYIVTWDML QIHARKLASR LMPSEQWKGI IAVSRGGLVP GALLARELGI DATA SEQUENCE RHVDTVCISS XXXXXXXXLK VLKRAEGDGE GFIVIDDLVD TGGTAVAIRE DATA SEQUENCE MYPKAHFVTI FAKPAGRPLV DDYVVDIPQD TWIEQPWDMG VVFVPPISGR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.599 176.600 -0.002 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 3 E CB 0.000 29.711 29.700 0.019 0.000 0.812 4 K N 1.004 121.402 120.400 -0.003 0.000 2.507 4 K HA 0.375 4.697 4.320 0.002 0.000 0.253 4 K C -1.654 174.946 176.600 0.001 0.000 0.969 4 K CA -0.569 55.709 56.287 -0.015 0.000 0.908 4 K CB 0.848 33.323 32.500 -0.041 0.000 1.127 4 K HN 0.687 nan 8.250 nan 0.000 0.437 5 Y N 5.118 125.341 120.300 -0.128 0.000 2.452 5 Y HA 0.175 4.726 4.550 0.002 0.000 0.348 5 Y C 0.025 175.815 175.900 -0.182 0.000 0.985 5 Y CA -0.642 57.371 58.100 -0.145 0.000 1.214 5 Y CB 0.426 38.778 38.460 -0.179 0.000 1.136 5 Y HN 0.353 nan 8.280 nan 0.000 0.523 6 I N 7.879 128.241 120.570 -0.346 0.000 2.325 6 I HA 0.147 4.319 4.170 0.002 0.000 0.291 6 I C -0.493 175.419 176.117 -0.342 0.000 1.019 6 I CA -0.599 60.526 61.300 -0.291 0.000 1.302 6 I CB 0.889 38.745 38.000 -0.241 0.000 1.401 6 I HN 0.289 nan 8.210 nan 0.000 0.485 7 V N 6.393 126.161 119.914 -0.244 0.000 2.328 7 V HA 0.286 4.407 4.120 0.002 0.000 0.278 7 V C 0.696 176.650 176.094 -0.233 0.000 1.021 7 V CA -0.617 61.594 62.300 -0.148 0.000 0.838 7 V CB 1.380 33.157 31.823 -0.077 0.000 0.999 7 V HN 0.899 nan 8.190 nan 0.000 0.447 8 T N 0.154 114.615 114.554 -0.154 0.000 2.847 8 T HA 0.245 4.597 4.350 0.002 0.000 0.279 8 T C 0.834 175.479 174.700 -0.092 0.000 0.984 8 T CA -0.341 61.669 62.100 -0.151 0.000 0.988 8 T CB 0.966 69.804 68.868 -0.049 0.000 1.040 8 T HN 0.538 nan 8.240 nan 0.000 0.528 9 W N 0.383 121.680 121.300 -0.006 0.000 2.335 9 W HA -0.079 4.585 4.660 0.005 0.000 0.311 9 W C 2.166 178.695 176.519 0.016 0.000 1.213 9 W CA 0.997 58.359 57.345 0.028 0.000 1.274 9 W CB -0.261 29.221 29.460 0.037 0.000 1.148 9 W HN 0.732 nan 8.180 nan 0.000 0.498 10 D N -0.467 120.077 120.400 0.239 0.000 2.117 10 D HA -0.184 4.457 4.640 0.002 0.000 0.197 10 D C 2.125 178.439 176.300 0.024 0.000 0.987 10 D CA 1.393 55.460 54.000 0.112 0.000 0.829 10 D CB -0.448 40.391 40.800 0.065 0.000 0.961 10 D HN 0.093 nan 8.370 nan 0.000 0.460 11 M N 0.237 119.825 119.600 -0.019 0.000 2.132 11 M HA -0.065 4.416 4.480 0.002 0.000 0.263 11 M C 2.312 178.459 176.300 -0.256 0.000 1.065 11 M CA 0.584 55.779 55.300 -0.174 0.000 1.122 11 M CB -1.021 31.522 32.600 -0.095 0.000 1.365 11 M HN 0.052 nan 8.290 nan 0.000 0.411 12 L N 0.713 121.947 121.223 0.019 0.000 2.042 12 L HA -0.213 4.129 4.340 0.002 0.000 0.210 12 L C 2.463 179.395 176.870 0.104 0.000 1.076 12 L CA 1.945 56.876 54.840 0.151 0.000 0.749 12 L CB -0.833 41.354 42.059 0.213 0.000 0.893 12 L HN 0.399 nan 8.230 nan 0.000 0.432 13 Q N -0.702 119.160 119.800 0.103 0.000 2.119 13 Q HA -0.188 4.153 4.340 0.002 0.000 0.201 13 Q C 2.236 178.246 176.000 0.017 0.000 0.972 13 Q CA 1.936 57.792 55.803 0.088 0.000 0.847 13 Q CB -0.135 28.664 28.738 0.101 0.000 0.903 13 Q HN 0.668 nan 8.270 nan 0.000 0.433 14 I N 0.088 120.614 120.570 -0.072 0.000 2.202 14 I HA -0.300 3.872 4.170 0.002 0.000 0.242 14 I C 2.104 178.191 176.117 -0.051 0.000 1.091 14 I CA 0.992 62.234 61.300 -0.097 0.000 1.368 14 I CB -0.407 37.489 38.000 -0.172 0.000 1.058 14 I HN 0.329 nan 8.210 nan 0.000 0.410 15 H N 0.787 119.865 119.070 0.013 0.000 2.353 15 H HA -0.083 4.475 4.556 0.002 0.000 0.300 15 H C 2.347 177.649 175.328 -0.044 0.000 1.090 15 H CA 1.502 57.523 56.048 -0.045 0.000 1.327 15 H CB -0.611 29.072 29.762 -0.132 0.000 1.383 15 H HN 0.357 nan 8.280 nan 0.000 0.508 16 A N 1.331 124.213 122.820 0.103 0.000 1.902 16 A HA -0.178 4.143 4.320 0.002 0.000 0.217 16 A C 2.518 180.130 177.584 0.045 0.000 1.181 16 A CA 1.439 53.516 52.037 0.067 0.000 0.623 16 A CB -0.399 18.654 19.000 0.088 0.000 0.818 16 A HN 0.304 nan 8.150 nan 0.000 0.443 17 R N -0.649 119.876 120.500 0.042 0.000 2.115 17 R HA -0.094 4.247 4.340 0.002 0.000 0.230 17 R C 2.313 178.630 176.300 0.029 0.000 1.111 17 R CA 1.505 57.624 56.100 0.032 0.000 0.976 17 R CB -0.198 30.118 30.300 0.026 0.000 0.870 17 R HN 0.636 nan 8.270 nan 0.000 0.445 18 K N 0.754 121.174 120.400 0.034 0.000 2.103 18 K HA -0.131 4.190 4.320 0.002 0.000 0.204 18 K C 1.976 178.584 176.600 0.014 0.000 1.052 18 K CA 0.888 57.192 56.287 0.027 0.000 0.945 18 K CB -0.020 32.507 32.500 0.044 0.000 0.722 18 K HN 0.026 nan 8.250 nan 0.000 0.443 19 L N 1.049 122.278 121.223 0.010 0.000 2.056 19 L HA 0.002 4.344 4.340 0.002 0.000 0.207 19 L C 2.197 179.072 176.870 0.010 0.000 1.078 19 L CA 1.954 56.792 54.840 -0.003 0.000 0.749 19 L CB -0.696 41.354 42.059 -0.015 0.000 0.901 19 L HN 0.222 nan 8.230 nan 0.000 0.433 20 A N -1.226 121.603 122.820 0.014 0.000 1.908 20 A HA -0.200 4.122 4.320 0.002 0.000 0.218 20 A C 2.356 179.962 177.584 0.037 0.000 1.181 20 A CA 2.001 54.050 52.037 0.019 0.000 0.627 20 A CB -0.983 18.030 19.000 0.022 0.000 0.818 20 A HN 0.545 nan 8.150 nan 0.000 0.445 21 S N -0.312 115.408 115.700 0.032 0.000 2.383 21 S HA -0.168 4.303 4.470 0.002 0.000 0.229 21 S C 1.942 176.568 174.600 0.043 0.000 1.030 21 S CA 1.415 59.636 58.200 0.034 0.000 1.002 21 S CB -0.307 62.907 63.200 0.024 0.000 0.829 21 S HN 0.625 nan 8.310 nan 0.000 0.467 22 R N 0.566 121.091 120.500 0.041 0.000 2.189 22 R HA 0.158 4.499 4.340 0.002 0.000 0.218 22 R C 1.574 177.932 176.300 0.096 0.000 1.074 22 R CA 0.586 56.717 56.100 0.052 0.000 0.991 22 R CB -0.290 30.034 30.300 0.039 0.000 0.883 22 R HN 0.385 nan 8.270 nan 0.000 0.457 23 L N 0.330 121.621 121.223 0.114 0.000 2.558 23 L HA 0.090 4.432 4.340 0.002 0.000 0.225 23 L C 0.585 177.650 176.870 0.324 0.000 1.128 23 L CA -0.074 54.900 54.840 0.224 0.000 0.868 23 L CB -0.080 42.025 42.059 0.076 0.000 1.006 23 L HN 0.091 nan 8.230 nan 0.000 0.454 24 M N 0.681 120.381 119.600 0.167 0.000 2.243 24 M HA 0.236 4.717 4.480 0.002 0.000 0.341 24 M C -2.059 174.279 176.300 0.062 0.000 1.130 24 M CA -1.961 53.409 55.300 0.116 0.000 1.162 24 M CB -0.514 32.125 32.600 0.065 0.000 1.497 24 M HN -0.262 nan 8.290 nan 0.000 0.456 25 P HA 0.119 nan 4.420 nan 0.000 0.271 25 P C 0.570 177.876 177.300 0.010 0.000 1.216 25 P CA -0.066 63.029 63.100 -0.009 0.000 0.776 25 P CB 0.570 32.232 31.700 -0.063 0.000 0.881 26 S N 2.075 117.810 115.700 0.058 0.000 2.402 26 S HA -0.177 4.294 4.470 0.002 0.000 0.229 26 S C 2.045 176.663 174.600 0.031 0.000 1.021 26 S CA 1.703 59.985 58.200 0.137 0.000 0.974 26 S CB -0.832 62.429 63.200 0.102 0.000 0.800 26 S HN 0.553 nan 8.310 nan 0.000 0.484 27 E N 1.260 121.423 120.200 -0.062 0.000 2.267 27 E HA -0.233 4.119 4.350 0.002 0.000 0.197 27 E C 1.698 178.156 176.600 -0.236 0.000 0.998 27 E CA 1.502 57.834 56.400 -0.113 0.000 0.830 27 E CB -1.189 28.453 29.700 -0.096 0.000 0.751 27 E HN 1.027 nan 8.360 nan 0.000 0.491 28 Q N -1.958 117.571 119.800 -0.451 0.000 2.472 28 Q HA 0.030 4.371 4.340 0.002 0.000 0.208 28 Q C -0.016 175.443 176.000 -0.900 0.000 0.958 28 Q CA 0.085 55.441 55.803 -0.745 0.000 0.932 28 Q CB -0.348 27.792 28.738 -0.997 0.000 1.007 28 Q HN 0.717 nan 8.270 nan 0.000 0.508 29 W N -0.104 121.127 121.300 -0.115 0.000 2.606 29 W HA 0.333 4.995 4.660 0.004 0.000 0.332 29 W C 0.720 177.095 176.519 -0.241 0.000 1.052 29 W CA -1.110 56.133 57.345 -0.169 0.000 1.223 29 W CB 1.736 31.114 29.460 -0.136 0.000 1.383 29 W HN -0.394 nan 8.180 nan 0.000 0.524 30 K N 1.245 121.547 120.400 -0.163 0.000 2.313 30 K HA 0.523 4.844 4.320 0.002 0.000 0.197 30 K C 0.556 176.790 176.600 -0.609 0.000 1.061 30 K CA 0.555 56.604 56.287 -0.397 0.000 0.980 30 K CB 0.711 32.902 32.500 -0.515 0.000 0.888 30 K HN 0.751 nan 8.250 nan 0.000 0.502 31 G N -0.527 107.776 108.800 -0.828 0.000 2.548 31 G HA2 0.625 4.586 3.960 0.002 0.000 0.301 31 G HA3 0.625 4.586 3.960 0.002 0.000 0.301 31 G C -1.723 173.057 174.900 -0.199 0.000 1.349 31 G CA -0.846 43.915 45.100 -0.566 0.000 0.792 31 G HN 0.121 nan 8.290 nan 0.000 0.481 32 I N 0.096 120.740 120.570 0.123 0.000 2.582 32 I HA 0.483 4.654 4.170 0.002 0.000 0.292 32 I C -0.840 175.391 176.117 0.190 0.000 1.066 32 I CA -0.725 60.650 61.300 0.124 0.000 1.053 32 I CB 2.535 40.550 38.000 0.027 0.000 1.241 32 I HN 0.237 nan 8.210 nan 0.000 0.421 33 I N 5.111 125.731 120.570 0.083 0.000 2.382 33 I HA 0.494 4.666 4.170 0.002 0.000 0.285 33 I C 0.095 176.175 176.117 -0.062 0.000 1.007 33 I CA -0.431 60.839 61.300 -0.051 0.000 1.142 33 I CB 1.682 39.499 38.000 -0.306 0.000 1.289 33 I HN 0.595 nan 8.210 nan 0.000 0.453 34 A N 6.573 129.373 122.820 -0.033 0.000 2.301 34 A HA 0.618 4.939 4.320 0.002 0.000 0.298 34 A C -0.218 177.349 177.584 -0.028 0.000 1.185 34 A CA -0.438 51.587 52.037 -0.020 0.000 0.830 34 A CB 0.771 19.762 19.000 -0.015 0.000 1.112 34 A HN 0.463 nan 8.150 nan 0.000 0.508 35 V N 3.038 122.950 119.914 -0.004 0.000 2.427 35 V HA 0.226 4.347 4.120 0.002 0.000 0.268 35 V C 1.032 177.122 176.094 -0.006 0.000 1.046 35 V CA 0.020 62.324 62.300 0.006 0.000 0.970 35 V CB 0.936 32.791 31.823 0.053 0.000 1.001 35 V HN 0.937 nan 8.190 nan 0.000 0.476 36 S N 4.902 120.591 115.700 -0.017 0.000 2.565 36 S HA 0.320 4.791 4.470 0.002 0.000 0.274 36 S C 1.072 175.655 174.600 -0.028 0.000 1.309 36 S CA -0.439 57.738 58.200 -0.039 0.000 1.043 36 S CB 0.631 63.811 63.200 -0.034 0.000 0.939 36 S HN 0.723 nan 8.310 nan 0.000 0.504 37 R N 2.988 123.455 120.500 -0.055 0.000 2.237 37 R HA 0.162 4.503 4.340 0.002 0.000 0.195 37 R C 2.406 178.565 176.300 -0.234 0.000 0.956 37 R CA 0.606 56.623 56.100 -0.138 0.000 1.029 37 R CB -0.528 29.680 30.300 -0.154 0.000 0.972 37 R HN 0.773 nan 8.270 nan 0.000 0.493 38 G N 0.904 109.633 108.800 -0.118 0.000 2.505 38 G HA2 -0.272 3.690 3.960 0.002 0.000 0.220 38 G HA3 -0.272 3.690 3.960 0.002 0.000 0.220 38 G C 1.306 176.156 174.900 -0.083 0.000 1.145 38 G CA 1.087 46.152 45.100 -0.059 0.000 0.761 38 G HN 0.451 nan 8.290 nan 0.000 0.571 39 G N -0.093 108.687 108.800 -0.034 0.000 2.985 39 G HA2 0.227 4.188 3.960 0.002 0.000 0.209 39 G HA3 0.227 4.188 3.960 0.002 0.000 0.209 39 G C 1.602 176.474 174.900 -0.047 0.000 1.165 39 G CA 0.036 45.138 45.100 0.003 0.000 0.776 39 G HN 0.418 nan 8.290 nan 0.000 0.541 40 L N 0.095 121.238 121.223 -0.134 0.000 1.994 40 L HA -0.101 4.240 4.340 0.002 0.000 0.208 40 L C 2.872 179.700 176.870 -0.070 0.000 1.071 40 L CA 0.764 55.538 54.840 -0.111 0.000 0.745 40 L CB -0.678 41.289 42.059 -0.152 0.000 0.892 40 L HN 0.080 nan 8.230 nan 0.000 0.431 41 V N -0.105 119.742 119.914 -0.112 0.000 2.270 41 V HA -0.149 3.972 4.120 0.002 0.000 0.245 41 V C -0.145 176.026 176.094 0.129 0.000 1.043 41 V CA 1.956 64.296 62.300 0.066 0.000 1.014 41 V CB -1.556 30.408 31.823 0.236 0.000 0.645 41 V HN 0.298 nan 8.190 nan 0.000 0.447 42 P HA -0.115 nan 4.420 nan 0.000 0.216 42 P C 1.684 179.029 177.300 0.076 0.000 1.150 42 P CA 1.817 65.000 63.100 0.139 0.000 0.837 42 P CB -0.294 31.495 31.700 0.148 0.000 0.786 43 G N -0.037 108.791 108.800 0.046 0.000 2.408 43 G HA2 -0.221 3.741 3.960 0.002 0.000 0.217 43 G HA3 -0.221 3.741 3.960 0.002 0.000 0.217 43 G C 1.618 176.534 174.900 0.026 0.000 1.150 43 G CA 0.832 45.947 45.100 0.024 0.000 0.776 43 G HN 0.305 nan 8.290 nan 0.000 0.542 44 A N 0.490 123.330 122.820 0.033 0.000 1.930 44 A HA 0.155 4.476 4.320 0.002 0.000 0.217 44 A C 2.410 180.019 177.584 0.041 0.000 1.175 44 A CA 1.065 53.122 52.037 0.032 0.000 0.627 44 A CB -0.306 18.713 19.000 0.033 0.000 0.815 44 A HN 0.356 nan 8.150 nan 0.000 0.443 45 L N -0.716 120.544 121.223 0.061 0.000 2.056 45 L HA -0.139 4.202 4.340 0.002 0.000 0.207 45 L C 2.555 179.450 176.870 0.041 0.000 1.078 45 L CA 0.915 55.793 54.840 0.063 0.000 0.749 45 L CB -0.582 41.533 42.059 0.095 0.000 0.901 45 L HN 0.353 nan 8.230 nan 0.000 0.433 46 L N -0.202 121.039 121.223 0.030 0.000 2.046 46 L HA -0.207 4.135 4.340 0.002 0.000 0.208 46 L C 2.922 179.794 176.870 0.004 0.000 1.077 46 L CA 1.231 56.075 54.840 0.006 0.000 0.747 46 L CB -0.727 41.319 42.059 -0.021 0.000 0.896 46 L HN 0.265 nan 8.230 nan 0.000 0.432 47 A N -0.207 122.619 122.820 0.010 0.000 1.908 47 A HA -0.243 4.078 4.320 0.002 0.000 0.218 47 A C 2.460 180.056 177.584 0.020 0.000 1.181 47 A CA 1.573 53.619 52.037 0.015 0.000 0.627 47 A CB -0.560 18.453 19.000 0.021 0.000 0.818 47 A HN 0.269 nan 8.150 nan 0.000 0.445 48 R N -0.178 120.335 120.500 0.021 0.000 2.075 48 R HA -0.117 4.224 4.340 0.002 0.000 0.232 48 R C 1.694 178.007 176.300 0.022 0.000 1.126 48 R CA 1.758 57.870 56.100 0.021 0.000 0.963 48 R CB -0.399 29.914 30.300 0.021 0.000 0.858 48 R HN 0.517 nan 8.270 nan 0.000 0.435 49 E N 0.685 120.900 120.200 0.024 0.000 2.107 49 E HA -0.100 4.251 4.350 0.002 0.000 0.191 49 E C 2.043 178.661 176.600 0.031 0.000 0.982 49 E CA 0.821 57.236 56.400 0.026 0.000 0.809 49 E CB -0.119 29.596 29.700 0.026 0.000 0.756 49 E HN 0.379 nan 8.360 nan 0.000 0.459 50 L N -0.453 120.790 121.223 0.032 0.000 2.558 50 L HA 0.163 4.504 4.340 0.002 0.000 0.225 50 L C 1.274 178.173 176.870 0.048 0.000 1.128 50 L CA 0.409 55.280 54.840 0.051 0.000 0.868 50 L CB -0.152 41.941 42.059 0.057 0.000 1.006 50 L HN 0.197 nan 8.230 nan 0.000 0.454 51 G N 1.178 109.999 108.800 0.034 0.000 2.160 51 G HA2 -0.288 3.674 3.960 0.002 0.000 0.251 51 G HA3 -0.288 3.674 3.960 0.002 0.000 0.251 51 G C 0.172 175.092 174.900 0.032 0.000 1.008 51 G CA -0.110 45.008 45.100 0.030 0.000 0.724 51 G HN 0.307 nan 8.290 nan 0.000 0.514 52 I N -0.045 120.547 120.570 0.035 0.000 2.342 52 I HA 0.331 4.503 4.170 0.002 0.000 0.291 52 I C 1.607 177.751 176.117 0.045 0.000 1.010 52 I CA -0.675 60.649 61.300 0.040 0.000 1.308 52 I CB 1.111 39.131 38.000 0.034 0.000 1.400 52 I HN 0.071 nan 8.210 nan 0.000 0.488 53 R N 2.560 123.095 120.500 0.059 0.000 2.279 53 R HA 0.055 4.397 4.340 0.002 0.000 0.195 53 R C 0.455 176.800 176.300 0.075 0.000 0.905 53 R CA -0.061 56.071 56.100 0.052 0.000 1.044 53 R CB 0.098 30.421 30.300 0.037 0.000 1.056 53 R HN 0.562 nan 8.270 nan 0.000 0.535 54 H N 1.477 120.555 119.070 0.014 0.000 3.109 54 H HA 0.211 4.768 4.556 0.002 0.000 0.266 54 H C -1.085 174.276 175.328 0.055 0.000 1.334 54 H CA -0.280 55.791 56.048 0.038 0.000 1.456 54 H CB 0.157 29.940 29.762 0.035 0.000 1.587 54 H HN -0.213 nan 8.280 nan 0.000 0.500 55 V N 5.467 125.447 119.914 0.109 0.000 2.409 55 V HA 0.203 4.324 4.120 0.002 0.000 0.291 55 V C -0.080 176.054 176.094 0.068 0.000 1.020 55 V CA -0.727 61.645 62.300 0.119 0.000 0.848 55 V CB 1.556 33.410 31.823 0.050 0.000 0.990 55 V HN 0.766 nan 8.190 nan 0.000 0.430 56 D N 2.153 122.625 120.400 0.120 0.000 2.553 56 D HA 0.780 5.422 4.640 0.002 0.000 0.249 56 D C -0.310 175.993 176.300 0.004 0.000 1.062 56 D CA -0.036 53.993 54.000 0.048 0.000 1.085 56 D CB 2.680 43.533 40.800 0.088 0.000 1.350 56 D HN 0.691 nan 8.370 nan 0.000 0.575 57 T N -2.582 111.961 114.554 -0.019 0.000 2.906 57 T HA 0.627 4.979 4.350 0.002 0.000 0.295 57 T C -1.068 173.614 174.700 -0.029 0.000 1.075 57 T CA -0.864 61.217 62.100 -0.030 0.000 1.005 57 T CB 1.442 70.297 68.868 -0.022 0.000 1.136 57 T HN 0.133 nan 8.240 nan 0.000 0.498 58 V N 1.141 121.041 119.914 -0.023 0.000 2.443 58 V HA 0.571 4.693 4.120 0.002 0.000 0.293 58 V C -1.078 175.025 176.094 0.015 0.000 1.021 58 V CA -0.672 61.640 62.300 0.020 0.000 0.848 58 V CB 0.384 32.245 31.823 0.064 0.000 0.998 58 V HN 1.279 nan 8.190 nan 0.000 0.424 59 C N 7.596 126.906 119.300 0.016 0.000 2.298 59 C HA 0.670 5.132 4.460 0.002 0.000 0.323 59 C C -0.034 174.962 174.990 0.010 0.000 1.284 59 C CA -0.764 58.259 59.018 0.008 0.000 1.577 59 C CB -0.105 27.635 27.740 0.001 0.000 2.249 59 C HN 0.753 nan 8.230 nan 0.000 0.497 60 I N 3.638 124.215 120.570 0.011 0.000 2.542 60 I HA 0.193 4.364 4.170 0.002 0.000 0.278 60 I C 0.590 176.713 176.117 0.010 0.000 1.069 60 I CA 0.191 61.497 61.300 0.009 0.000 1.100 60 I CB 1.230 39.237 38.000 0.011 0.000 1.204 60 I HN 0.757 nan 8.210 nan 0.000 0.470 61 S N 3.504 119.208 115.700 0.007 0.000 2.580 61 S HA 0.506 4.977 4.470 0.002 0.000 0.266 61 S C 0.621 175.226 174.600 0.008 0.000 1.354 61 S CA -0.190 58.015 58.200 0.008 0.000 1.008 61 S CB 1.054 64.258 63.200 0.006 0.000 0.898 61 S HN 0.703 nan 8.310 nan 0.000 0.555 72 K N 1.486 121.882 120.400 -0.005 0.000 2.656 72 K HA 0.511 4.832 4.320 0.002 0.000 0.253 72 K C -1.540 175.056 176.600 -0.006 0.000 1.002 72 K CA -0.494 55.789 56.287 -0.007 0.000 0.880 72 K CB 1.884 34.382 32.500 -0.003 0.000 1.232 72 K HN 0.346 nan 8.250 nan 0.000 0.456 73 V N 7.469 127.377 119.914 -0.011 0.000 2.352 73 V HA 0.194 4.316 4.120 0.002 0.000 0.253 73 V C 1.803 177.894 176.094 -0.005 0.000 1.083 73 V CA 0.068 62.362 62.300 -0.009 0.000 0.993 73 V CB 0.077 31.888 31.823 -0.020 0.000 1.111 73 V HN 0.836 nan 8.190 nan 0.000 0.490 74 L N 2.212 123.435 121.223 -0.001 0.000 2.027 74 L HA 0.069 4.410 4.340 0.002 0.000 0.206 74 L C 1.274 178.144 176.870 0.000 0.000 1.074 74 L CA 1.407 56.246 54.840 -0.001 0.000 0.745 74 L CB -0.204 41.855 42.059 -0.000 0.000 0.898 74 L HN 0.476 nan 8.230 nan 0.000 0.433 75 K N 0.146 120.548 120.400 0.004 0.000 2.525 75 K HA 0.401 4.722 4.320 0.002 0.000 0.254 75 K C -1.592 175.021 176.600 0.022 0.000 0.934 75 K CA -0.536 55.756 56.287 0.008 0.000 0.802 75 K CB 2.897 35.399 32.500 0.004 0.000 1.295 75 K HN -0.061 nan 8.250 nan 0.000 0.433 76 R N 2.250 122.768 120.500 0.029 0.000 2.574 76 R HA 0.546 4.888 4.340 0.002 0.000 0.288 76 R C -1.157 175.193 176.300 0.083 0.000 1.004 76 R CA -0.490 55.652 56.100 0.070 0.000 0.895 76 R CB 1.784 32.105 30.300 0.034 0.000 1.191 76 R HN 0.686 nan 8.270 nan 0.000 0.444 77 A N 2.743 125.637 122.820 0.124 0.000 2.440 77 A HA 0.435 4.756 4.320 0.002 0.000 0.251 77 A C 0.387 178.042 177.584 0.118 0.000 1.089 77 A CA 0.182 52.250 52.037 0.051 0.000 0.779 77 A CB 0.418 19.361 19.000 -0.094 0.000 1.022 77 A HN 0.947 nan 8.150 nan 0.000 0.492 78 E N 0.700 120.925 120.200 0.042 0.000 2.392 78 E HA 0.531 4.882 4.350 0.002 0.000 0.256 78 E C 0.925 177.533 176.600 0.014 0.000 1.145 78 E CA 0.413 56.833 56.400 0.033 0.000 0.929 78 E CB 0.163 29.873 29.700 0.017 0.000 0.998 78 E HN 2.687 nan 8.360 nan 0.000 0.442 79 G N 0.115 108.922 108.800 0.013 0.000 2.549 79 G HA2 0.007 3.968 3.960 0.002 0.000 0.404 79 G HA3 0.007 3.968 3.960 0.002 0.000 0.404 79 G C 0.048 174.975 174.900 0.045 0.000 1.292 79 G CA 0.617 45.718 45.100 0.002 0.000 0.935 79 G HN 1.297 nan 8.290 nan 0.000 0.512 80 D N -0.679 119.756 120.400 0.059 0.000 2.431 80 D HA 0.400 5.041 4.640 0.002 0.000 0.213 80 D C 1.638 178.049 176.300 0.186 0.000 1.130 80 D CA 0.993 55.042 54.000 0.081 0.000 0.834 80 D CB 0.062 40.886 40.800 0.040 0.000 0.985 80 D HN 2.337 nan 8.370 nan 0.000 0.504 81 G N 1.233 110.130 108.800 0.161 0.000 2.159 81 G HA2 -0.330 3.631 3.960 0.002 0.000 0.256 81 G HA3 -0.330 3.631 3.960 0.002 0.000 0.256 81 G C 0.002 175.078 174.900 0.293 0.000 0.977 81 G CA 0.233 45.414 45.100 0.135 0.000 0.652 81 G HN 0.544 nan 8.290 nan 0.000 0.531 82 E N 0.179 120.540 120.200 0.268 0.000 2.366 82 E HA 0.416 4.767 4.350 0.002 0.000 0.266 82 E C 1.553 178.374 176.600 0.369 0.000 1.015 82 E CA 0.889 57.450 56.400 0.270 0.000 0.906 82 E CB -0.260 29.543 29.700 0.172 0.000 0.979 82 E HN 1.484 nan 8.360 nan 0.000 0.443 83 G N 3.668 112.648 108.800 0.301 0.000 2.179 83 G HA2 -0.289 3.672 3.960 0.002 0.000 0.260 83 G HA3 -0.289 3.672 3.960 0.002 0.000 0.260 83 G C -0.243 174.798 174.900 0.234 0.000 0.977 83 G CA 0.169 45.391 45.100 0.204 0.000 0.641 83 G HN 0.453 nan 8.290 nan 0.000 0.533 84 F N -0.050 120.050 119.950 0.249 0.000 2.507 84 F HA 0.763 5.292 4.527 0.003 0.000 0.327 84 F C 0.735 176.573 175.800 0.063 0.000 1.068 84 F CA -1.224 56.855 58.000 0.132 0.000 0.965 84 F CB 1.411 40.404 39.000 -0.010 0.000 1.192 84 F HN -0.056 nan 8.300 nan 0.000 0.476 85 I N 2.643 123.236 120.570 0.038 0.000 2.354 85 I HA 0.394 4.565 4.170 0.002 0.000 0.292 85 I C -1.012 175.093 176.117 -0.020 0.000 0.989 85 I CA -0.837 60.371 61.300 -0.153 0.000 1.188 85 I CB 1.554 39.285 38.000 -0.447 0.000 1.342 85 I HN 0.115 nan 8.210 nan 0.000 0.457 86 V N 7.529 127.451 119.914 0.014 0.000 2.398 86 V HA 0.479 4.601 4.120 0.002 0.000 0.286 86 V C -0.221 175.962 176.094 0.148 0.000 1.026 86 V CA -0.561 61.731 62.300 -0.014 0.000 0.868 86 V CB 2.012 33.727 31.823 -0.180 0.000 0.982 86 V HN 0.536 nan 8.190 nan 0.000 0.443 87 I N 3.552 124.188 120.570 0.109 0.000 2.582 87 I HA 0.669 4.841 4.170 0.002 0.000 0.292 87 I C -1.368 174.852 176.117 0.173 0.000 1.066 87 I CA -0.143 61.249 61.300 0.154 0.000 1.053 87 I CB 2.156 40.192 38.000 0.060 0.000 1.241 87 I HN 0.643 nan 8.210 nan 0.000 0.421 88 D N 3.720 124.245 120.400 0.208 0.000 2.531 88 D HA 0.231 4.873 4.640 0.002 0.000 0.244 88 D C 0.043 176.435 176.300 0.152 0.000 1.090 88 D CA -0.281 53.829 54.000 0.182 0.000 0.989 88 D CB 1.952 42.904 40.800 0.253 0.000 1.433 88 D HN 0.633 nan 8.370 nan 0.000 0.492 89 D N 0.583 121.101 120.400 0.196 0.000 2.120 89 D HA -0.012 4.629 4.640 0.002 0.000 0.202 89 D C 0.620 177.091 176.300 0.284 0.000 0.972 89 D CA 0.507 54.683 54.000 0.293 0.000 0.837 89 D CB 0.347 41.427 40.800 0.466 0.000 0.989 89 D HN 0.201 nan 8.370 nan 0.000 0.469 90 L N -0.089 121.252 121.223 0.195 0.000 2.434 90 L HA 0.599 4.940 4.340 0.002 0.000 0.260 90 L C -1.717 175.171 176.870 0.031 0.000 0.983 90 L CA -1.149 53.766 54.840 0.125 0.000 0.820 90 L CB 2.536 44.652 42.059 0.094 0.000 1.361 90 L HN -0.112 nan 8.230 nan 0.000 0.410 91 V N 3.613 123.494 119.914 -0.055 0.000 2.656 91 V HA 0.845 4.966 4.120 0.002 0.000 0.307 91 V C -1.464 174.568 176.094 -0.103 0.000 1.051 91 V CA 0.057 62.302 62.300 -0.091 0.000 0.893 91 V CB 1.874 33.573 31.823 -0.207 0.000 0.999 91 V HN 1.032 nan 8.190 nan 0.000 0.426 92 D N 2.241 122.605 120.400 -0.061 0.000 2.692 92 D HA 0.356 4.997 4.640 0.002 0.000 0.303 92 D C -0.842 175.440 176.300 -0.031 0.000 1.278 92 D CA -0.096 53.867 54.000 -0.062 0.000 0.852 92 D CB 2.366 43.134 40.800 -0.053 0.000 1.375 92 D HN 0.648 nan 8.370 nan 0.000 0.453 93 T N -1.265 113.271 114.554 -0.029 0.000 2.904 93 T HA 0.498 4.849 4.350 0.002 0.000 0.290 93 T C 1.114 175.811 174.700 -0.005 0.000 1.018 93 T CA 1.299 63.391 62.100 -0.013 0.000 1.075 93 T CB 0.339 69.197 68.868 -0.017 0.000 0.986 93 T HN 0.961 nan 8.240 nan 0.000 0.523 94 G N 1.755 110.557 108.800 0.004 0.000 2.179 94 G HA2 -0.155 3.806 3.960 0.002 0.000 0.260 94 G HA3 -0.155 3.806 3.960 0.002 0.000 0.260 94 G C 0.598 175.506 174.900 0.013 0.000 0.977 94 G CA 0.458 45.561 45.100 0.006 0.000 0.641 94 G HN 1.174 nan 8.290 nan 0.000 0.533 95 G N -0.904 107.909 108.800 0.022 0.000 3.075 95 G HA2 0.581 4.542 3.960 0.002 0.000 0.156 95 G HA3 0.581 4.542 3.960 0.002 0.000 0.156 95 G C 1.087 176.013 174.900 0.044 0.000 1.403 95 G CA 1.175 46.296 45.100 0.035 0.000 1.033 95 G HN 1.182 nan 8.290 nan 0.000 0.589 96 T N -2.827 111.766 114.554 0.065 0.000 3.129 96 T HA 0.498 4.849 4.350 0.002 0.000 0.267 96 T C 1.883 176.637 174.700 0.090 0.000 1.018 96 T CA 0.991 63.128 62.100 0.061 0.000 0.903 96 T CB 0.724 69.624 68.868 0.052 0.000 1.067 96 T HN 0.560 nan 8.240 nan 0.000 0.549 97 A N 1.533 124.440 122.820 0.145 0.000 1.908 97 A HA 0.046 4.367 4.320 0.002 0.000 0.218 97 A C 2.351 180.038 177.584 0.172 0.000 1.181 97 A CA 1.640 53.837 52.037 0.266 0.000 0.627 97 A CB -1.052 18.103 19.000 0.259 0.000 0.818 97 A HN 0.414 nan 8.150 nan 0.000 0.445 98 V N -0.199 119.772 119.914 0.095 0.000 2.295 98 V HA -0.238 3.883 4.120 0.002 0.000 0.246 98 V C 3.063 179.166 176.094 0.014 0.000 1.049 98 V CA 1.914 64.247 62.300 0.054 0.000 1.024 98 V CB -1.272 30.572 31.823 0.034 0.000 0.648 98 V HN 0.622 nan 8.190 nan 0.000 0.447 99 A N 0.097 122.918 122.820 0.001 0.000 1.908 99 A HA -0.179 4.143 4.320 0.002 0.000 0.218 99 A C 2.163 179.705 177.584 -0.070 0.000 1.181 99 A CA 1.788 53.805 52.037 -0.033 0.000 0.627 99 A CB -0.499 18.487 19.000 -0.024 0.000 0.818 99 A HN 0.402 nan 8.150 nan 0.000 0.445 100 I N -0.579 119.944 120.570 -0.077 0.000 2.226 100 I HA -0.179 3.992 4.170 0.002 0.000 0.245 100 I C 2.512 178.536 176.117 -0.154 0.000 1.100 100 I CA 1.747 62.952 61.300 -0.158 0.000 1.374 100 I CB -1.095 36.648 38.000 -0.429 0.000 1.057 100 I HN 0.318 nan 8.210 nan 0.000 0.413 101 R N 1.367 121.803 120.500 -0.106 0.000 2.115 101 R HA -0.135 4.206 4.340 0.002 0.000 0.230 101 R C 2.083 178.361 176.300 -0.038 0.000 1.111 101 R CA 1.359 57.442 56.100 -0.029 0.000 0.976 101 R CB -0.237 30.098 30.300 0.058 0.000 0.870 101 R HN 0.427 nan 8.270 nan 0.000 0.445 102 E N -0.629 119.532 120.200 -0.065 0.000 2.072 102 E HA -0.145 4.206 4.350 0.002 0.000 0.190 102 E C 1.973 178.476 176.600 -0.162 0.000 0.982 102 E CA 1.550 57.899 56.400 -0.084 0.000 0.803 102 E CB -0.108 29.548 29.700 -0.074 0.000 0.755 102 E HN 0.345 nan 8.360 nan 0.000 0.453 103 M N -0.311 119.128 119.600 -0.269 0.000 2.175 103 M HA -0.104 4.377 4.480 0.002 0.000 0.264 103 M C 0.253 176.090 176.300 -0.772 0.000 1.063 103 M CA 1.280 56.243 55.300 -0.560 0.000 1.119 103 M CB 0.232 32.377 32.600 -0.758 0.000 1.377 103 M HN 0.041 nan 8.290 nan 0.000 0.415 104 Y N -0.757 119.484 120.300 -0.100 0.000 2.562 104 Y HA 0.281 4.831 4.550 0.000 0.000 0.363 104 Y C -1.752 174.120 175.900 -0.045 0.000 0.991 104 Y CA -2.593 55.455 58.100 -0.086 0.000 1.121 104 Y CB -0.506 37.880 38.460 -0.124 0.000 1.159 104 Y HN 0.055 nan 8.280 nan 0.000 0.651 105 P HA -0.163 nan 4.420 nan 0.000 0.221 105 P C 0.881 178.243 177.300 0.103 0.000 1.145 105 P CA 1.253 64.388 63.100 0.058 0.000 0.795 105 P CB 0.615 32.329 31.700 0.024 0.000 0.775 106 K N -0.633 119.843 120.400 0.127 0.000 2.404 106 K HA 0.302 4.624 4.320 0.002 0.000 0.194 106 K C 0.981 177.710 176.600 0.215 0.000 1.023 106 K CA -0.158 56.222 56.287 0.154 0.000 1.094 106 K CB -0.176 32.407 32.500 0.138 0.000 0.841 106 K HN 0.091 nan 8.250 nan 0.000 0.523 107 A N 0.013 122.966 122.820 0.222 0.000 2.271 107 A HA 0.288 4.609 4.320 0.002 0.000 0.288 107 A C -0.878 176.881 177.584 0.292 0.000 1.094 107 A CA -0.322 51.871 52.037 0.259 0.000 0.828 107 A CB 0.107 19.207 19.000 0.167 0.000 1.091 107 A HN 0.366 nan 8.150 nan 0.000 0.493 108 H N 0.752 119.946 119.070 0.206 0.000 2.761 108 H HA 0.414 4.972 4.556 0.004 0.000 0.284 108 H C -1.258 174.172 175.328 0.169 0.000 1.105 108 H CA -0.435 55.718 56.048 0.176 0.000 1.352 108 H CB 0.045 29.885 29.762 0.131 0.000 1.423 108 H HN 0.392 nan 8.280 nan 0.000 0.464 109 F N 7.606 127.430 119.950 -0.209 0.000 2.404 109 F HA 0.355 4.881 4.527 -0.002 0.000 0.358 109 F C -0.776 174.884 175.800 -0.233 0.000 1.120 109 F CA -0.992 56.915 58.000 -0.156 0.000 1.144 109 F CB -0.181 38.782 39.000 -0.061 0.000 1.133 109 F HN 0.348 nan 8.300 nan 0.000 0.495 110 V N 2.763 122.664 119.914 -0.022 0.000 2.962 110 V HA 0.940 5.061 4.120 0.002 0.000 0.313 110 V C -0.547 175.456 176.094 -0.150 0.000 1.099 110 V CA -0.464 61.729 62.300 -0.179 0.000 0.971 110 V CB 1.481 33.246 31.823 -0.097 0.000 1.028 110 V HN 0.844 nan 8.190 nan 0.000 0.430 111 T N 0.066 114.531 114.554 -0.148 0.000 2.883 111 T HA 0.633 4.984 4.350 0.002 0.000 0.296 111 T C 0.517 175.183 174.700 -0.057 0.000 1.117 111 T CA -0.722 61.329 62.100 -0.082 0.000 1.006 111 T CB 1.820 70.610 68.868 -0.131 0.000 1.191 111 T HN 0.475 nan 8.240 nan 0.000 0.508 112 I N -0.617 119.904 120.570 -0.081 0.000 2.235 112 I HA 0.226 4.398 4.170 0.002 0.000 0.241 112 I C 0.481 176.297 176.117 -0.502 0.000 1.085 112 I CA 0.810 61.921 61.300 -0.316 0.000 1.378 112 I CB -0.820 36.920 38.000 -0.433 0.000 1.076 112 I HN 0.529 nan 8.210 nan 0.000 0.415 113 F N 0.322 120.251 119.950 -0.035 0.000 2.470 113 F HA 0.677 5.206 4.527 0.004 0.000 0.329 113 F C 0.210 175.872 175.800 -0.230 0.000 1.072 113 F CA -0.909 57.018 58.000 -0.121 0.000 0.989 113 F CB 1.379 40.284 39.000 -0.159 0.000 1.193 113 F HN -0.104 nan 8.300 nan 0.000 0.481 114 A N 2.151 124.859 122.820 -0.188 0.000 2.459 114 A HA 0.614 4.935 4.320 0.002 0.000 0.296 114 A C -1.048 176.324 177.584 -0.353 0.000 1.039 114 A CA -0.961 50.789 52.037 -0.478 0.000 0.698 114 A CB 1.234 19.461 19.000 -1.288 0.000 1.261 114 A HN 0.735 nan 8.150 nan 0.000 0.405 115 K N 2.626 122.875 120.400 -0.252 0.000 2.098 115 K HA 0.382 4.703 4.320 0.002 0.000 0.261 115 K C -1.829 174.662 176.600 -0.183 0.000 0.987 115 K CA -1.969 54.209 56.287 -0.182 0.000 0.916 115 K CB 1.248 33.669 32.500 -0.132 0.000 1.039 115 K HN 0.292 nan 8.250 nan 0.000 0.455 116 P HA -0.311 nan 4.420 nan 0.000 0.219 116 P C 0.792 178.037 177.300 -0.091 0.000 1.161 116 P CA 1.798 64.840 63.100 -0.097 0.000 0.909 116 P CB 0.120 31.784 31.700 -0.061 0.000 0.793 117 A N -1.043 121.729 122.820 -0.079 0.000 2.125 117 A HA -0.019 4.302 4.320 0.002 0.000 0.219 117 A C 2.272 179.812 177.584 -0.074 0.000 1.156 117 A CA 1.839 53.839 52.037 -0.062 0.000 0.671 117 A CB -1.517 17.454 19.000 -0.048 0.000 0.794 117 A HN 0.349 nan 8.150 nan 0.000 0.459 118 G N -1.276 107.454 108.800 -0.117 0.000 2.887 118 G HA2 0.041 4.003 3.960 0.002 0.000 0.211 118 G HA3 0.041 4.003 3.960 0.002 0.000 0.211 118 G C 1.518 176.311 174.900 -0.178 0.000 1.152 118 G CA 0.292 45.310 45.100 -0.136 0.000 0.769 118 G HN 0.514 nan 8.290 nan 0.000 0.541 119 R N 0.921 121.302 120.500 -0.197 0.000 2.112 119 R HA -0.111 4.230 4.340 0.002 0.000 0.242 119 R C -0.185 176.082 176.300 -0.055 0.000 1.137 119 R CA 1.867 57.866 56.100 -0.168 0.000 0.944 119 R CB -1.120 29.133 30.300 -0.080 0.000 0.857 119 R HN 0.326 nan 8.270 nan 0.000 0.435 120 P HA -0.082 nan 4.420 nan 0.000 0.239 120 P C 0.809 178.110 177.300 0.001 0.000 1.184 120 P CA 1.119 64.218 63.100 -0.001 0.000 0.760 120 P CB 0.047 31.750 31.700 0.004 0.000 0.884 121 L N -0.754 120.454 121.223 -0.026 0.000 2.446 121 L HA 0.089 4.430 4.340 0.002 0.000 0.219 121 L C 1.313 178.167 176.870 -0.025 0.000 1.116 121 L CA 0.099 54.943 54.840 0.006 0.000 0.844 121 L CB -0.104 41.964 42.059 0.014 0.000 0.970 121 L HN -0.133 nan 8.230 nan 0.000 0.457 122 V N -5.498 114.331 119.914 -0.142 0.000 2.919 122 V HA 0.423 4.545 4.120 0.002 0.000 0.316 122 V C 0.263 176.291 176.094 -0.110 0.000 1.077 122 V CA -0.777 61.355 62.300 -0.280 0.000 0.977 122 V CB 2.004 33.526 31.823 -0.501 0.000 1.039 122 V HN -0.095 nan 8.190 nan 0.000 0.441 123 D N 0.522 120.831 120.400 -0.151 0.000 2.213 123 D HA 0.160 4.802 4.640 0.002 0.000 0.205 123 D C 0.041 176.285 176.300 -0.094 0.000 0.961 123 D CA 1.557 55.481 54.000 -0.127 0.000 0.853 123 D CB 0.421 41.025 40.800 -0.327 0.000 0.967 123 D HN 0.809 nan 8.370 nan 0.000 0.496 124 D N -1.829 118.493 120.400 -0.130 0.000 2.663 124 D HA 0.275 4.916 4.640 0.002 0.000 0.233 124 D C -1.502 174.793 176.300 -0.008 0.000 1.240 124 D CA -0.691 53.272 54.000 -0.062 0.000 0.774 124 D CB 1.336 42.130 40.800 -0.009 0.000 1.443 124 D HN -0.041 nan 8.370 nan 0.000 0.441 125 Y N -0.856 119.368 120.300 -0.126 0.000 2.689 125 Y HA 0.582 5.135 4.550 0.006 0.000 0.333 125 Y C -0.762 175.051 175.900 -0.145 0.000 1.208 125 Y CA -0.865 57.141 58.100 -0.157 0.000 1.055 125 Y CB 0.251 38.608 38.460 -0.173 0.000 1.304 125 Y HN 0.070 nan 8.280 nan 0.000 0.455 126 V N 0.117 119.977 119.914 -0.090 0.000 2.599 126 V HA 0.173 4.294 4.120 0.002 0.000 0.237 126 V C 0.060 176.060 176.094 -0.158 0.000 1.081 126 V CA 0.547 62.728 62.300 -0.199 0.000 1.107 126 V CB 0.460 32.149 31.823 -0.223 0.000 0.808 126 V HN 0.574 nan 8.190 nan 0.000 0.486 127 V N 1.190 121.013 119.914 -0.151 0.000 2.483 127 V HA 0.421 4.543 4.120 0.002 0.000 0.295 127 V C -0.825 175.353 176.094 0.140 0.000 1.035 127 V CA -0.774 61.480 62.300 -0.078 0.000 0.896 127 V CB 1.648 33.318 31.823 -0.256 0.000 0.986 127 V HN 0.336 nan 8.190 nan 0.000 0.447 128 D N 4.007 124.483 120.400 0.127 0.000 2.264 128 D HA 0.429 5.070 4.640 0.002 0.000 0.250 128 D C -0.679 175.587 176.300 -0.057 0.000 1.113 128 D CA -0.062 53.983 54.000 0.075 0.000 0.871 128 D CB 1.907 42.766 40.800 0.097 0.000 1.167 128 D HN 0.173 nan 8.370 nan 0.000 0.447 129 I N 3.334 123.831 120.570 -0.123 0.000 2.465 129 I HA 0.268 4.439 4.170 0.002 0.000 0.291 129 I C -2.325 173.708 176.117 -0.140 0.000 1.014 129 I CA -2.529 58.648 61.300 -0.206 0.000 1.093 129 I CB 1.608 39.434 38.000 -0.291 0.000 1.267 129 I HN -0.082 nan 8.210 nan 0.000 0.431 130 P HA 0.104 nan 4.420 nan 0.000 0.269 130 P C 0.592 177.843 177.300 -0.082 0.000 1.209 130 P CA -0.090 62.966 63.100 -0.074 0.000 0.776 130 P CB 0.815 32.486 31.700 -0.048 0.000 0.876 131 Q N 2.518 122.278 119.800 -0.067 0.000 2.152 131 Q HA -0.240 4.101 4.340 0.002 0.000 0.206 131 Q C 0.906 176.872 176.000 -0.058 0.000 0.985 131 Q CA 2.457 58.221 55.803 -0.064 0.000 0.863 131 Q CB -0.771 27.937 28.738 -0.049 0.000 0.904 131 Q HN 0.594 nan 8.270 nan 0.000 0.422 132 D N -2.396 117.976 120.400 -0.048 0.000 2.349 132 D HA -0.003 4.639 4.640 0.002 0.000 0.215 132 D C -0.265 176.008 176.300 -0.044 0.000 1.016 132 D CA 0.234 54.210 54.000 -0.040 0.000 0.870 132 D CB 0.010 40.792 40.800 -0.029 0.000 0.917 132 D HN -0.078 nan 8.370 nan 0.000 0.524 133 T N 0.268 114.787 114.554 -0.059 0.000 2.780 133 T HA 0.345 4.696 4.350 0.002 0.000 0.294 133 T C -0.004 174.649 174.700 -0.078 0.000 0.949 133 T CA -0.520 61.545 62.100 -0.059 0.000 1.074 133 T CB 0.281 69.111 68.868 -0.064 0.000 0.910 133 T HN 0.374 nan 8.240 nan 0.000 0.501 134 W N 4.142 125.408 121.300 -0.057 0.000 2.287 134 W HA 0.713 5.375 4.660 0.002 0.000 0.313 134 W C -0.420 176.051 176.519 -0.079 0.000 1.267 134 W CA -1.470 55.834 57.345 -0.069 0.000 1.201 134 W CB -0.437 28.991 29.460 -0.052 0.000 1.196 134 W HN 0.892 nan 8.180 nan 0.000 0.536 135 I N 2.867 123.359 120.570 -0.130 0.000 2.378 135 I HA 0.342 4.514 4.170 0.002 0.000 0.291 135 I C -0.474 175.529 176.117 -0.190 0.000 0.992 135 I CA -0.777 60.418 61.300 -0.175 0.000 1.154 135 I CB 1.619 39.403 38.000 -0.361 0.000 1.315 135 I HN 0.525 nan 8.210 nan 0.000 0.448 136 E N 7.363 127.446 120.200 -0.195 0.000 2.109 136 E HA 0.258 4.610 4.350 0.002 0.000 0.278 136 E C -0.928 175.438 176.600 -0.389 0.000 0.954 136 E CA -0.592 55.660 56.400 -0.247 0.000 0.779 136 E CB 1.515 31.094 29.700 -0.201 0.000 1.093 136 E HN 0.509 nan 8.360 nan 0.000 0.401 137 Q N 3.224 122.688 119.800 -0.561 0.000 2.306 137 Q HA 0.175 4.516 4.340 0.002 0.000 0.241 137 Q C -1.470 173.895 176.000 -1.057 0.000 0.948 137 Q CA -1.746 53.461 55.803 -0.992 0.000 0.886 137 Q CB 0.826 28.585 28.738 -1.632 0.000 1.227 137 Q HN 0.249 nan 8.270 nan 0.000 0.457 138 P HA -0.160 nan 4.420 nan 0.000 0.218 138 P C 0.808 177.598 177.300 -0.850 0.000 1.148 138 P CA 1.565 63.975 63.100 -1.150 0.000 0.822 138 P CB -0.138 30.476 31.700 -1.809 0.000 0.784 139 W N 0.356 121.367 121.300 -0.483 0.000 2.699 139 W HA 0.074 4.731 4.660 -0.005 0.000 0.249 139 W C 0.772 177.283 176.519 -0.013 0.000 1.280 139 W CA 0.536 57.841 57.345 -0.067 0.000 1.345 139 W CB -1.577 27.911 29.460 0.047 0.000 1.128 139 W HN -0.151 nan 8.180 nan 0.000 0.642 140 D N 0.316 120.632 120.400 -0.141 0.000 2.349 140 D HA 0.133 4.774 4.640 0.002 0.000 0.214 140 D C 0.799 177.063 176.300 -0.060 0.000 1.063 140 D CA 0.536 54.513 54.000 -0.037 0.000 0.847 140 D CB 0.033 40.770 40.800 -0.106 0.000 0.933 140 D HN 0.234 nan 8.370 nan 0.000 0.513 141 M N -0.773 118.771 119.600 -0.094 0.000 2.821 141 M HA 0.622 5.104 4.480 0.002 0.000 0.294 141 M C 0.246 176.561 176.300 0.025 0.000 1.195 141 M CA -0.818 54.445 55.300 -0.061 0.000 0.784 141 M CB 2.665 35.184 32.600 -0.135 0.000 1.755 141 M HN -0.150 nan 8.290 nan 0.000 0.477 142 G N -0.311 108.507 108.800 0.030 0.000 2.646 142 G HA2 0.548 4.509 3.960 0.002 0.000 0.291 142 G HA3 0.548 4.509 3.960 0.002 0.000 0.291 142 G C -2.034 172.897 174.900 0.053 0.000 1.445 142 G CA -0.596 44.548 45.100 0.074 0.000 0.814 142 G HN 0.472 nan 8.290 nan 0.000 0.495 143 V N 1.191 121.146 119.914 0.068 0.000 2.368 143 V HA 0.576 4.698 4.120 0.002 0.000 0.266 143 V C 0.573 176.699 176.094 0.054 0.000 1.045 143 V CA -0.271 62.060 62.300 0.051 0.000 0.899 143 V CB 0.300 32.158 31.823 0.059 0.000 1.006 143 V HN 1.114 nan 8.190 nan 0.000 0.470 144 V N 2.519 122.460 119.914 0.046 0.000 3.160 144 V HA 0.673 4.794 4.120 0.002 0.000 0.310 144 V C -0.560 175.585 176.094 0.086 0.000 1.181 144 V CA -1.249 61.098 62.300 0.079 0.000 1.047 144 V CB 1.986 33.855 31.823 0.077 0.000 1.068 144 V HN 0.523 nan 8.190 nan 0.000 0.441 145 F N 1.894 121.847 119.950 0.005 0.000 2.578 145 F HA 0.570 5.098 4.527 0.002 0.000 0.376 145 F C -0.135 175.664 175.800 -0.001 0.000 1.085 145 F CA 0.356 58.357 58.000 0.002 0.000 1.260 145 F CB 0.659 39.661 39.000 0.002 0.000 1.095 145 F HN 0.429 nan 8.300 nan 0.000 0.573 146 V N 7.910 127.311 119.914 -0.854 0.000 2.483 146 V HA 0.328 4.449 4.120 0.002 0.000 0.297 146 V C -2.071 173.493 176.094 -0.883 0.000 1.027 146 V CA -1.714 60.232 62.300 -0.590 0.000 0.855 146 V CB 1.535 33.175 31.823 -0.306 0.000 0.995 146 V HN 0.686 nan 8.190 nan 0.000 0.424 147 P HA 0.257 nan 4.420 nan 0.000 0.269 147 P C -2.405 174.783 177.300 -0.187 0.000 1.209 147 P CA -0.819 62.122 63.100 -0.264 0.000 0.776 147 P CB -0.090 31.619 31.700 0.015 0.000 0.876 148 P HA 0.133 nan 4.420 nan 0.000 0.271 148 P C 0.819 178.091 177.300 -0.047 0.000 1.218 148 P CA -0.041 63.015 63.100 -0.074 0.000 0.780 148 P CB 0.893 32.574 31.700 -0.031 0.000 0.901 149 I N -0.079 120.463 120.570 -0.047 0.000 2.264 149 I HA -0.181 3.991 4.170 0.002 0.000 0.248 149 I C 1.492 177.597 176.117 -0.019 0.000 1.111 149 I CA 1.540 62.820 61.300 -0.033 0.000 1.382 149 I CB -0.281 37.699 38.000 -0.033 0.000 1.060 149 I HN 0.360 nan 8.210 nan 0.000 0.418 150 S N 0.196 115.888 115.700 -0.014 0.000 2.449 150 S HA 0.504 4.976 4.470 0.002 0.000 0.310 150 S C 0.665 175.266 174.600 0.002 0.000 1.096 150 S CA -0.605 57.592 58.200 -0.005 0.000 1.095 150 S CB 1.587 64.783 63.200 -0.006 0.000 1.007 150 S HN 0.297 nan 8.310 nan 0.000 0.474 151 G N 3.675 112.479 108.800 0.008 0.000 3.262 151 G HA2 0.092 4.053 3.960 0.002 0.000 0.228 151 G HA3 0.092 4.053 3.960 0.002 0.000 0.228 151 G C 0.608 175.516 174.900 0.014 0.000 1.197 151 G CA -0.338 44.771 45.100 0.016 0.000 0.819 151 G HN 0.723 nan 8.290 nan 0.000 0.531 152 R N 0.000 120.505 120.500 0.009 0.000 2.786 152 R HA 0.000 4.341 4.340 0.002 0.000 0.208 152 R CA 0.000 56.105 56.100 0.008 0.000 0.921 152 R CB 0.000 30.302 30.300 0.004 0.000 0.687 152 R HN 0.000 nan 8.270 nan 0.000 0.535